Running 14 tests on 8 processors: libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/ensembler/tst_ensembler.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/ensembler_new/tst_ensembler_new.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/extract_alignments/tst_extract_alignment.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/find_alt_orig_sym_mate/test_find_alt_orig_sym_mate.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/gyre_and_gimble/tst_gyre_gimble.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/mr_model_preparation/tst_mr_model_preparation.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/MRage/tst_MRage.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/nma_perturb/tst_nma_perturb.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sceds/tst_sceds.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/proq2_pdb_to_sculptor_error_file/tst_proq2_pdb_to_sculptor_error.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculpt_ensembler/tst_sculpt_ensemble.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculptor/tst_sculptor.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculptor_new/tst_sculptor_new.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/phenix_interface/test_phenix_interface.py" libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/extract_alignments/tst_extract_alignment.py" [OK] 1.3s Time: 1.30 Return code: 0 OKs: 1 Standard out: OK libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/find_alt_orig_sym_mate/test_find_alt_orig_sym_mate.py" [FAIL] 1.6s Time: 1.60 Return code: 1 OKs: 0 Standard out: /home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser/phaser/__init__.py:5: FutureWarning: importing from boost.python is deprecated; this module will be removed shortly. import from boost_adaptbx.boost.python instead. Please see https://github.com/cctbx/cctbx_project/issues/458 for more information. import boost.python /home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser/phaser/AltOrigSymmatesEngine.py:19: FutureWarning: importing from boost.rational is deprecated; this module will be removed shortly. import from boost_adaptbx.boost.rational instead. Please see https://github.com/cctbx/cctbx_project/issues/458 for more information. from boost import rational Sorry: No such PHIL definition: model Runtime error 1 libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/ensembler/tst_ensembler.py" [OK] 1.8s Time: 1.83 Return code: 0 OKs: 1 Standard out: OK libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/ensembler_new/tst_ensembler_new.py" [OK] 1.9s Time: 1.91 Return code: 0 OKs: 1 Standard out: OK libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/proq2_pdb_to_sculptor_error_file/tst_proq2_pdb_to_sculptor_error.py" [FAIL] 1.1s Time: 1.13 Return code: 1 OKs: 0 Standard out: --- /home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/proq2_pdb_to_sculptor_error_file/reference.err +++ 3EBT_A1_A.err @@ -1,266 +1,133 @@ resid, resname, error - 0 , GLY, - 1 , MSE, - 2 , SER, - 3 , ASN, - 4 , ASN, - 5 , MSE, - 6 , GLN, - 7 , THR, 48.73 - 8 , VAL, 42.29 - 9 , ARG, 40.83 - 10 , GLU, 40.59 - 11 , SER, 40.83 - 12 , TYR, 41.56 - 13 , GLU, 40.35 - 14 , ALA, 38.07 - 15 , PHE, 36.22 - 16 , HIS, 36.95 - 17 , ARG, 35.73 - 18 , ARG, 33.31 - 19 , ASP, 34.52 - 20 , LEU, 34.52 - 21 , PRO, 31.85 - 22 , GLY, 30.7 - 23 , VAL, 37.74 - 24 , LEU, 29.91 - 25 , ALA, 31.97 - 26 , ALA, 30.39 - 27 , LEU, 32.58 - 28 , ALA, 34.03 - 29 , PRO, 37.07 - 30 , ASP, 32.58 - 31 , VAL, 30.15 - 32 , ARG, 25.29 - 33 , TRP, 21.17 - 34 , THR, 17.28 - 35 , HIS, 14.61 - 36 , PRO, 10.49 - 37 , ASP, 10.0 - 38 , GLY, 10.0 - 39 , MSE, 12.43 - 40 , SER, 20.92 - 41 , PRO, 20.92 - 42 , TYR, 17.28 - 43 , GLY, 20.29 - 44 , LEU, 14.13 - 45 , GLY, 15.8 - 46 , GLY, 11.94 - 47 , THR, 60.8 - 48 , LYS, 19.47 - 49 , HIS, 24.81 - 50 , GLY, 27.97 - 51 , HIS, 61.49 - 52 , ASP, 55.47 - 53 , GLU, 43.9 - 54 , VAL, 44.47 - 55 , ILE, 44.23 - 56 , ALA, 43.17 - 57 , PHE, 40.23 - 58 , ILE, 30.88 - 59 , ARG, 27.24 - 60 , HIS, 23.11 - 61 , VAL, 22.14 - 62 , PRO, 24.32 - 63 , THR, 34.22 - 64 , HIS, - 65 , ILE, 33.31 - 66 , ALA, 34.76 - 67 , GLU, 36.46 - 68 , MSE, 34.52 - 69 , ARG, 65.47 - 70 , LEU, 27.24 - 71 , ALA, 23.11 - 72 , PRO, 20.68 - 73 , ASP, 18.5 - 74 , GLU, 19.71 - 75 , PHE, 35.72 - 76 , ILE, 19.47 - 77 , GLU, 52.78 - 78 , SER, 25.81 - 79 , GLY, 115.07 - 80 , GLU, 44.79 - 81 , ARG, 22.14 - 82 , ILE, 22.14 - 83 , VAL, 21.41 - 84 , VAL, 21.41 - 85 , LEU, 22.38 - 86 , GLY, 25.97 - 87 , THR, - 88 , ARG, - 89 , ARG, 21.17 - 90 , VAL, 22.62 - 91 , THR, 31.06 - 92 , ALA, 26.51 - 93 , VAL, 28.45 - 94 , ASN, 32.58 - 95 , GLY, 35.64 - 96 , ARG, 53.5 - 97 , SER, 33.06 - 98 , ALA, 34.28 - 99 , THR, 71.33 - 100 , LEU, 29.18 - 101 , LYS, 54.6 - 102 , PHE, 55.45 - 103 , VAL, 19.47 - 104 , HIS, 19.23 - 105 , VAL, 20.68 - 106 , TRP, 24.81 - 107 , ARG, 25.29 - 108 , PHE, 29.66 - 109 , GLU, 32.82 - 110 , ASN, 34.52 - 111 , GLY, 72.48 - 112 , ARG, 64.07 - 113 , ALA, 36.71 - 114 , VAL, 35.25 - 115 , THR, 36.71 - 116 , PHE, 36.71 - 117 , GLU, 34.76 - 118 , ASP, 31.36 - 119 , HIS, 28.94 - 120 , PHE, 29.18 - 121 , ASP, 49.89 - 122 , THR, 59.28 - 123 , ALA, 40.11 - 124 , GLU, 47.94 - 125 , MSE, 43.02 - 126 , ILE, 45.2 - 127 , ARG, 50.06 - 128 , LEU, 56.58 - 129 , ILE, 60.07 - 130 , THR, 65.35 - 131 , ALA, 76.28 - libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculptor/tst_sculptor.py" [OK] 1.2s Time: 1.17 Return code: 0 OKs: 1 Standard out: OK libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/nma_perturb/tst_nma_perturb.py" [FAIL] 3.7s Time: 3.73 Return code: 1 OKs: 0 Standard out: REMARK PHASER REVISION 2.8.3 svn: git:7506 SHA-1:7cf6076 master model 1: --- 1npi_NMA.nma.pdb 1 +++ /home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/nma_perturb/reference.pdb model 1 @@ -1,520 +1,520 @@ -ATOM 1 N LYS A 1 10.328 -8.869 12.730 1.00 12.10 N -ATOM 2 CA LYS A 1 10.970 -7.974 11.741 1.00 13.59 C -ATOM 3 C LYS A 1 10.350 -6.594 11.872 1.00 10.85 C -ATOM 4 O LYS A 1 9.184 -6.458 12.192 1.00 12.44 O -ATOM 5 CB LYS A 1 10.812 -8.571 10.342 1.00 22.52 C -ATOM 6 CG LYS A 1 10.894 -7.914 9.062 1.00 22.81 C -ATOM 7 CD LYS A 1 10.619 -8.727 7.826 1.00 25.17 C -ATOM 8 CE LYS A 1 11.007 -8.015 6.548 1.00 32.64 C -ATOM 9 NZ LYS A 1 10.663 -9.083 5.551 1.00 30.72 N -ATOM 10 N GLU A 2 11.122 -5.566 11.538 1.00 11.69 N -ATOM 11 CA GLU A 2 10.665 -4.201 11.572 1.00 10.57 C -ATOM 12 C GLU A 2 10.772 -3.557 10.215 1.00 11.09 C -ATOM 13 O GLU A 2 11.513 -4.007 9.339 1.00 15.74 O -ATOM 14 CB AGLU A 2 11.382 -3.452 12.684 0.50 12.85 C -ATOM 15 CG AGLU A 2 12.889 -3.450 12.562 0.50 17.24 C -ATOM 16 CD AGLU A 2 13.439 -2.755 13.802 0.50 16.81 C -ATOM 17 OE1AGLU A 2 13.709 -3.533 14.737 0.50 28.58 O -ATOM 18 OE2AGLU A 2 13.600 -1.528 13.806 0.50 20.62 O -ATOM 19 CB BGLU A 2 11.655 -3.348 12.382 0.50 12.03 C -ATOM 20 CG BGLU A 2 11.698 -3.743 13.831 0.50 12.23 C -ATOM 21 CD BGLU A 2 12.703 -2.903 14.594 0.50 13.54 C -ATOM 22 OE1BGLU A 2 13.148 -3.431 15.630 0.50 16.04 O -ATOM 23 OE2BGLU A 2 13.074 -1.783 14.162 0.50 12.11 O -ATOM 24 N GLY A 3 10.036 -2.465 10.000 1.00 10.53 N -ATOM 25 CA GLY A 3 10.201 -1.675 8.800 1.00 11.13 C -ATOM 26 C GLY A 3 8.972 -0.865 8.509 1.00 10.32 C -ATOM 27 O GLY A 3 7.983 -0.841 9.221 1.00 11.34 O -ATOM 28 N TYR A 4 9.115 -0.096 7.395 1.00 10.20 N -ATOM 29 CA TYR A 4 7.981 0.673 6.903 1.00 10.62 C -ATOM 30 C TYR A 4 7.045 -0.166 6.062 1.00 11.55 C -ATOM 31 O TYR A 4 7.489 -0.872 5.163 1.00 13.45 O -ATOM 32 CB TYR A 4 8.443 1.845 6.075 1.00 11.74 C -ATOM 33 CG TYR A 4 9.245 2.890 6.814 1.00 12.29 C -ATOM 34 CD1 TYR A 4 8.622 3.923 7.491 1.00 12.95 C -ATOM 35 CD2 TYR A 4 10.603 2.845 6.799 1.00 14.12 C -ATOM 36 CE1 TYR A 4 9.361 4.890 8.154 1.00 14.68 C -ATOM 37 CE2 TYR A 4 11.373 3.788 7.436 1.00 16.07 C -ATOM 38 CZ TYR A 4 10.719 4.811 8.114 1.00 16.07 C -ATOM 39 OH TYR A 4 11.465 5.762 8.756 1.00 21.31 O -ATOM 40 N LEU A 5 5.746 -0.042 6.366 1.00 12.89 N -ATOM 41 CA LEU A 5 4.712 -0.647 5.551 1.00 14.90 C -ATOM 42 C LEU A 5 4.640 0.115 4.226 1.00 14.07 C -ATOM 43 O LEU A 5 4.921 1.276 4.136 1.00 16.06 O -ATOM 44 CB LEU A 5 3.358 -0.548 6.192 1.00 18.38 C -ATOM 45 CG LEU A 5 3.180 -1.518 7.333 1.00 24.60 C -ATOM 46 CD1 LEU A 5 1.733 -1.406 7.842 1.00 36.58 C -ATOM 47 CD2 LEU A 5 3.441 -2.974 7.009 1.00 31.27 C -ATOM 48 N MET A 6 4.274 -0.742 3.235 1.00 15.25 N -ATOM 49 CA MET A 6 4.020 -0.201 1.949 1.00 15.89 C -ATOM 50 C MET A 6 2.546 -0.383 1.540 1.00 17.26 C -ATOM 51 O MET A 6 1.933 -1.339 1.997 1.00 23.60 O -ATOM 52 CB MET A 6 4.778 -0.949 0.883 1.00 20.53 C -ATOM 53 CG MET A 6 6.240 -0.613 0.998 1.00 20.97 C -ATOM 54 SD MET A 6 7.123 -1.377 -0.349 1.00 24.87 S -ATOM 55 CE MET A 6 7.146 -3.102 0.082 1.00 34.19 C -ATOM 56 N ASP A 7 2.058 0.454 0.677 1.00 19.00 N -ATOM 57 CA ASP A 7 0.754 0.171 0.070 1.00 17.87 C -ATOM 58 C ASP A 7 0.950 -0.741 -1.125 1.00 16.11 C -ATOM 59 O ASP A 7 2.008 -1.244 -1.420 1.00 17.38 O -ATOM 60 CB ASP A 7 0.035 1.461 -0.283 1.00 20.43 C -ATOM 61 CG ASP A 7 0.646 2.305 -1.368 1.00 19.49 C -ATOM 62 OD1 ASP A 7 1.526 1.805 -2.098 1.00 16.85 O -ATOM 63 OD2 ASP A 7 0.222 3.499 -1.534 1.00 27.71 O -ATOM 64 N HIS A 8 -0.074 -1.018 -1.882 1.00 15.31 N -ATOM 65 CA HIS A 8 -0.117 -1.942 -2.998 1.00 15.01 C -ATOM 66 C HIS A 8 0.720 -1.470 -4.200 1.00 15.68 C -ATOM 67 O HIS A 8 1.052 -2.319 -5.039 1.00 21.44 O -ATOM 68 CB HIS A 8 -1.522 -2.245 -3.468 1.00 16.36 C -ATOM 69 CG HIS A 8 -2.200 -1.058 -4.107 1.00 16.53 C -ATOM 70 ND1 HIS A 8 -2.577 0.105 -3.437 1.00 21.99 N -ATOM 71 CD2 HIS A 8 -2.501 -0.878 -5.411 1.00 20.59 C -ATOM 72 CE1 HIS A 8 -3.125 0.937 -4.323 1.00 27.48 C -ATOM 73 NE2 HIS A 8 -3.089 0.352 -5.503 1.00 27.10 N -ATOM 74 N GLU A 9 1.038 -0.170 -4.235 1.00 15.19 N -ATOM 75 CA GLU A 9 1.841 0.491 -5.255 1.00 16.83 C -ATOM 76 C GLU A 9 3.319 0.533 -4.870 1.00 16.24 C -ATOM 77 O GLU A 9 4.122 0.995 -5.651 1.00 19.76 O -ATOM 78 CB GLU A 9 1.408 1.934 -5.494 1.00 22.32 C -ATOM 79 CG GLU A 9 -0.006 2.147 -5.989 1.00 28.44 C -ATOM 80 CD GLU A 9 -0.139 3.544 -6.607 1.00 41.45 C -ATOM 81 OE1 GLU A 9 -0.222 4.562 -5.889 1.00 65.62 O -ATOM 82 OE2 GLU A 9 -0.138 3.532 -7.857 1.00 62.03 O -ATOM 83 N GLY A 10 3.669 0.124 -3.685 1.00 14.42 N -ATOM 84 CA GLY A 10 5.025 0.188 -3.283 1.00 15.00 C -ATOM 85 C GLY A 10 5.408 1.477 -2.542 1.00 13.85 C -ATOM 86 O GLY A 10 6.609 1.751 -2.331 1.00 16.81 O -ATOM 87 N CYS A 11 4.416 2.309 -2.229 1.00 15.37 N -ATOM 88 CA CYS A 11 4.670 3.615 -1.551 1.00 15.82 C -ATOM 89 C CYS A 11 4.550 3.395 -0.045 1.00 14.87 C -ATOM 90 O CYS A 11 3.789 2.570 0.429 1.00 18.13 O -ATOM 91 CB CYS A 11 3.638 4.638 -1.979 1.00 18.34 C -ATOM 92 SG CYS A 11 3.715 5.051 -3.734 1.00 21.53 S -ATOM 93 N LYS A 12 5.364 4.216 0.746 1.00 14.66 N -ATOM 94 CA LYS A 12 5.113 4.082 2.179 1.00 14.87 C -ATOM 95 C LYS A 12 3.718 4.509 2.518 1.00 14.64 C -ATOM 96 O LYS A 12 3.132 5.363 1.876 1.00 17.77 O -ATOM 97 CB LYS A 12 6.112 4.972 2.955 1.00 15.15 C -ATOM 98 CG LYS A 12 7.545 4.555 2.904 1.00 16.02 C -ATOM 99 CD LYS A 12 8.390 5.492 3.740 1.00 19.07 C -ATOM 100 CE ALYS A 12 9.832 5.123 3.834 0.50 14.48 C -ATOM 101 NZ ALYS A 12 10.612 5.807 4.891 0.50 25.59 N -ATOM 102 CE BLYS A 12 9.773 5.656 3.213 0.50 20.85 C -ATOM 103 NZ BLYS A 12 10.666 6.458 4.064 0.50 23.28 N -ATOM 104 N LEU A 13 3.317 3.968 3.667 1.00 15.04 N -ATOM 105 CA LEU A 13 2.010 4.322 4.128 1.00 15.31 C -ATOM 106 C LEU A 13 2.088 5.617 4.909 1.00 14.20 C -ATOM 107 O LEU A 13 2.738 5.655 5.939 1.00 16.24 O -ATOM 108 CB LEU A 13 1.458 3.215 5.030 1.00 19.49 C -ATOM 109 CG LEU A 13 -0.004 3.162 5.247 1.00 25.30 C -ATOM 110 CD1 LEU A 13 -0.794 3.071 3.962 1.00 32.12 C -ATOM 111 CD2 LEU A 13 -0.237 1.957 6.171 1.00 31.25 C -ATOM 112 N SER A 14 1.505 6.715 4.455 1.00 14.89 N -ATOM 113 CA SER A 14 1.609 8.027 5.022 1.00 15.17 C -ATOM 114 C SER A 14 0.860 8.156 6.312 1.00 13.66 C -ATOM 115 O SER A 14 -0.263 7.603 6.481 1.00 17.06 O -ATOM 116 CB SER A 14 0.864 8.939 4.002 1.00 22.47 C -ATOM 117 OG SER A 14 0.910 10.231 4.460 1.00 28.88 O -ATOM 118 N CYS A 15 1.351 8.921 7.270 1.00 12.69 N -ATOM 119 CA CYS A 15 0.593 9.221 8.456 1.00 11.93 C -ATOM 120 C CYS A 15 0.569 10.708 8.737 1.00 14.43 C -ATOM 121 O CYS A 15 0.326 11.120 9.847 1.00 19.72 O -ATOM 122 CB CYS A 15 1.116 8.417 9.649 1.00 11.62 C -ATOM 123 SG CYS A 15 2.871 8.527 9.968 1.00 11.60 S -ATOM 124 N PHE A 16 0.760 11.529 7.701 1.00 17.73 N -ATOM 125 CA PHE A 16 0.450 12.930 7.726 1.00 21.60 C -ATOM 126 C PHE A 16 -1.028 13.025 8.156 1.00 22.70 C -ATOM 127 O PHE A 16 -1.936 12.339 7.603 1.00 24.85 O -ATOM 128 CB PHE A 16 0.514 13.651 6.390 1.00 22.24 C -ATOM 129 CG PHE A 16 1.882 13.802 5.791 1.00 18.23 C -ATOM 130 CD1 PHE A 16 2.062 13.254 4.529 1.00 21.75 C -ATOM 131 CD2 PHE A 16 2.919 14.454 6.407 1.00 20.29 C -ATOM 132 CE1 PHE A 16 3.273 13.364 3.889 1.00 20.60 C -ATOM 133 CE2 PHE A 16 4.132 14.610 5.759 1.00 18.86 C -ATOM 134 CZ PHE A 16 4.251 14.106 4.480 1.00 18.66 C -ATOM 135 N ILE A 17 -1.213 13.872 9.145 1.00 23.36 N -ATOM 136 CA ILE A 17 -2.520 14.233 9.656 1.00 24.67 C -ATOM 137 C ILE A 17 -3.503 13.074 9.741 1.00 22.91 C -ATOM 138 O ILE A 17 -4.689 13.167 9.426 1.00 29.81 O -ATOM 139 CB ILE A 17 -3.127 15.393 8.842 1.00 31.98 C -ATOM 140 CG1 ILE A 17 -3.351 15.173 7.347 1.00 38.49 C -ATOM 141 CG2 ILE A 17 -2.226 16.611 9.086 1.00 50.41 C -ATOM 142 CD1 ILE A 17 -4.107 16.336 6.674 1.00 54.34 C -ATOM 143 N ARG A 18 -3.062 11.986 10.342 1.00 20.34 N -ATOM 144 CA ARG A 18 -3.877 10.885 10.795 1.00 17.11 C -ATOM 145 C ARG A 18 -4.119 10.926 12.304 1.00 15.02 C -ATOM 146 O ARG A 18 -3.276 11.402 13.063 1.00 17.69 O -ATOM 147 CB ARG A 18 -3.182 9.580 10.423 1.00 17.04 C -ATOM 148 CG ARG A 18 -3.073 9.295 8.960 1.00 18.05 C -ATOM 149 CD ARG A 18 -4.365 8.808 8.355 1.00 21.92 C -ATOM 150 NE ARG A 18 -4.196 8.433 6.955 1.00 24.63 N -ATOM 151 CZ ARG A 18 -5.202 7.981 6.186 1.00 27.41 C -ATOM 152 NH1 ARG A 18 -6.408 7.860 6.739 1.00 32.77 N -ATOM 153 NH2 ARG A 18 -5.025 7.664 4.922 1.00 39.23 N -ATOM 154 N PRO A 19 -5.309 10.342 12.690 1.00 14.67 N -ATOM 155 CA PRO A 19 -5.631 10.287 14.120 1.00 15.20 C -ATOM 156 C PRO A 19 -4.574 9.428 14.846 1.00 14.67 C -ATOM 157 O PRO A 19 -3.933 8.515 14.303 1.00 15.22 O -ATOM 158 CB PRO A 19 -7.008 9.675 14.151 1.00 18.97 C -ATOM 159 CG PRO A 19 -7.578 9.702 12.764 1.00 25.01 C -ATOM 160 CD PRO A 19 -6.347 9.728 11.864 1.00 16.83 C -ATOM 161 N SER A 20 -4.604 9.555 16.157 1.00 15.33 N -ATOM 162 CA SER A 20 -3.742 8.765 17.103 1.00 15.32 C -ATOM 163 C SER A 20 -4.169 7.290 16.869 1.00 14.11 C -ATOM 164 O SER A 20 -5.334 6.905 16.567 1.00 16.20 O -ATOM 165 CB SER A 20 -4.101 9.239 18.584 1.00 19.00 C -ATOM 166 OG ASER A 20 -3.037 8.726 19.424 0.50 19.76 O -ATOM 167 OG BSER A 20 -3.666 10.536 18.947 0.50 23.93 O -ATOM 168 N GLY A 21 -2.933 6.510 16.770 1.00 13.86 N -ATOM 169 CA GLY A 21 -3.166 5.043 16.742 1.00 13.27 C -ATOM 170 C GLY A 21 -3.168 4.442 15.346 1.00 12.10 C -ATOM 171 O GLY A 21 -3.279 3.210 15.226 1.00 13.69 O -ATOM 172 N TYR A 22 -3.164 5.336 14.343 1.00 11.50 N -ATOM 173 CA TYR A 22 -3.403 4.844 12.990 1.00 11.09 C -ATOM 174 C TYR A 22 -2.384 3.808 12.581 1.00 10.20 C -ATOM 175 O TYR A 22 -2.702 2.747 12.059 1.00 11.15 O -ATOM 176 CB TYR A 22 -3.412 6.072 12.050 1.00 12.25 C -ATOM 177 CG TYR A 22 -3.439 5.697 10.593 1.00 12.85 C -ATOM 178 CD1 TYR A 22 -4.628 5.324 9.985 1.00 16.32 C -ATOM 179 CD2 TYR A 22 -2.275 5.706 9.847 1.00 13.08 C -ATOM 180 CE1 TYR A 22 -4.591 4.978 8.638 1.00 17.76 C -ATOM 181 CE2 TYR A 22 -2.263 5.354 8.515 1.00 14.43 C -ATOM 182 CZ TYR A 22 -3.440 4.998 7.911 1.00 14.83 C -ATOM 183 OH TYR A 22 -3.434 4.647 6.598 1.00 19.70 O -ATOM 184 N CYS A 23 -1.102 4.143 12.830 1.00 9.69 N -ATOM 185 CA CYS A 23 -0.072 3.184 12.351 1.00 9.70 C -ATOM 186 C CYS A 23 -0.077 1.956 13.169 1.00 9.94 C -ATOM 187 O CYS A 23 0.166 0.890 12.628 1.00 11.70 O -ATOM 188 CB CYS A 23 1.277 3.912 12.416 1.00 9.86 C -ATOM 189 SG CYS A 23 1.472 5.261 11.254 1.00 10.24 S -ATOM 190 N GLY A 24 -0.344 2.028 14.485 1.00 10.69 N -ATOM 191 CA GLY A 24 -0.428 0.772 15.246 1.00 11.98 C -ATOM 192 C GLY A 24 -1.497 -0.118 14.697 1.00 11.80 C -ATOM 193 O GLY A 24 -1.344 -1.331 14.573 1.00 12.67 O -ATOM 194 N ARG A 25 -2.621 0.428 14.275 1.00 11.81 N -ATOM 195 CA ARG A 25 -3.697 -0.374 13.691 1.00 12.69 C -ATOM 196 C ARG A 25 -3.282 -1.009 12.373 1.00 11.83 C -ATOM 197 O ARG A 25 -3.470 -2.188 12.107 1.00 12.59 O -ATOM 198 CB ARG A 25 -4.927 0.525 13.505 1.00 16.28 C -ATOM 199 CG ARG A 25 -6.086 -0.236 12.895 1.00 20.06 C -ATOM 200 CD ARG A 25 -7.273 0.749 12.692 1.00 31.54 C -ATOM 201 NE ARG A 25 -7.087 1.380 11.399 1.00 44.68 N -ATOM 202 CZ ARG A 25 -7.700 2.391 10.838 1.00 52.18 C -ATOM 203 NH1 ARG A 25 -8.677 3.077 11.412 1.00 73.98 N -ATOM 204 NH2 ARG A 25 -7.321 2.762 9.613 1.00 58.76 N -ATOM 205 N GLU A 26 -2.695 -0.189 11.485 1.00 11.33 N -ATOM 206 CA GLU A 26 -2.304 -0.704 10.177 1.00 11.90 C -ATOM 207 C GLU A 26 -1.227 -1.749 10.317 1.00 11.11 C -ATOM 208 O GLU A 26 -1.240 -2.765 9.609 1.00 12.84 O -ATOM 209 CB GLU A 26 -1.834 0.467 9.303 1.00 13.17 C -ATOM 210 CG GLU A 26 -2.977 1.385 8.871 1.00 15.21 C -ATOM 211 CD GLU A 26 -3.971 0.716 7.952 1.00 19.11 C -ATOM 212 OE1 GLU A 26 -3.551 -0.093 7.105 1.00 24.45 O -ATOM 213 OE2 GLU A 26 -5.142 1.052 8.074 1.00 27.95 O -ATOM 214 N CYS A 27 -0.293 -1.581 11.234 1.00 10.03 N -ATOM 215 CA CYS A 27 0.689 -2.602 11.498 1.00 10.33 C -ATOM 216 C CYS A 27 0.058 -3.888 11.980 1.00 10.78 C -ATOM 217 O CYS A 27 0.466 -4.976 11.580 1.00 12.14 O -ATOM 218 CB CYS A 27 1.703 -2.091 12.510 1.00 11.26 C -ATOM 219 SG CYS A 27 2.755 -0.756 11.890 1.00 11.26 S -ATOM 220 N GLY A 28 -0.944 -3.774 12.852 1.00 11.72 N -ATOM 221 CA GLY A 28 -1.648 -4.943 13.382 1.00 11.92 C -ATOM 222 C GLY A 28 -2.425 -5.701 12.327 1.00 11.80 C -ATOM 223 O GLY A 28 -2.532 -6.910 12.412 1.00 12.67 O -ATOM 224 N ILE A 29 -2.970 -5.010 11.351 1.00 12.99 N -ATOM 225 CA ILE A 29 -3.633 -5.709 10.233 1.00 13.77 C -ATOM 226 C ILE A 29 -2.655 -6.585 9.477 1.00 14.89 C -ATOM 227 O ILE A 29 -3.050 -7.637 8.962 1.00 16.85 O -ATOM 228 CB ILE A 29 -4.335 -4.678 9.358 1.00 19.61 C -ATOM 229 CG1 ILE A 29 -5.501 -4.052 10.103 1.00 25.63 C -ATOM 230 CG2 ILE A 29 -4.802 -5.322 8.056 1.00 22.85 C -ATOM 231 CD1 ILE A 29 -6.054 -2.807 9.444 1.00 28.91 C -ATOM 232 N LYS A 30 -1.370 -6.201 9.377 1.00 14.06 N -ATOM 233 CA LYS A 30 -0.343 -7.030 8.758 1.00 14.77 C -ATOM 234 C LYS A 30 0.354 -7.944 9.740 1.00 13.14 C -ATOM 235 O LYS A 30 1.391 -8.522 9.459 1.00 17.15 O -ATOM 236 CB LYS A 30 0.691 -6.147 8.029 1.00 20.00 C -ATOM 237 CG LYS A 30 0.193 -5.524 6.721 1.00 29.81 C -ATOM 238 CD LYS A 30 -0.248 -6.525 5.694 1.00 44.10 C -ATOM 239 CE LYS A 30 -0.349 -6.074 4.249 1.00 57.05 C -ATOM 240 NZ LYS A 30 -0.633 -4.637 3.997 1.00 76.53 N -ATOM 241 N LYS A 31 -0.233 -8.108 10.908 1.00 12.50 N -ATOM 242 CA LYS A 31 0.148 -9.047 11.976 1.00 12.93 C -ATOM 243 C LYS A 31 1.363 -8.624 12.748 1.00 11.88 C -ATOM 244 O LYS A 31 1.924 -9.368 13.495 1.00 14.34 O -ATOM 245 CB LYS A 31 0.331 -10.477 11.417 1.00 15.01 C -ATOM 246 CG LYS A 31 -1.039 -10.958 10.884 1.00 18.49 C -ATOM 247 CD LYS A 31 -1.061 -12.447 10.658 1.00 23.86 C -ATOM 248 CE LYS A 31 -2.483 -12.879 10.232 1.00 28.06 C -ATOM 249 NZ LYS A 31 -2.447 -13.209 8.809 1.00 46.11 N -ATOM 250 N GLY A 32 1.691 -7.326 12.668 1.00 11.35 N -ATOM 251 CA GLY A 32 2.689 -6.762 13.518 1.00 10.70 C -ATOM 252 C GLY A 32 2.215 -6.525 14.931 1.00 10.65 C -ATOM 253 O GLY A 32 1.022 -6.383 15.184 1.00 15.49 O -ATOM 254 N SER A 33 3.118 -6.438 15.845 1.00 10.79 N -ATOM 255 CA SER A 33 2.773 -6.272 17.260 1.00 11.74 C -ATOM 256 C SER A 33 2.723 -4.850 17.733 1.00 10.91 C -ATOM 257 O SER A 33 2.139 -4.589 18.753 1.00 14.63 O -ATOM 258 CB SER A 33 3.801 -7.059 18.085 1.00 13.53 C -ATOM 259 OG SER A 33 5.060 -6.547 17.917 1.00 16.39 O -ATOM 260 N SER A 34 3.334 -3.924 17.024 1.00 10.32 N -ATOM 261 CA SER A 34 3.378 -2.528 17.441 1.00 11.51 C -ATOM 262 C SER A 34 3.659 -1.685 16.231 1.00 11.13 C -ATOM 263 O SER A 34 4.205 -2.154 15.225 1.00 12.36 O -ATOM 264 CB SER A 34 4.500 -2.361 18.488 1.00 13.97 C -ATOM 265 OG SER A 34 4.293 -1.110 19.099 1.00 22.18 O -ATOM 266 N GLY A 35 3.305 -0.404 16.270 1.00 11.56 N -ATOM 267 CA GLY A 35 3.731 0.503 15.245 1.00 11.69 C -ATOM 268 C GLY A 35 3.479 1.933 15.703 1.00 10.34 C -ATOM 269 O GLY A 35 2.796 2.172 16.690 1.00 12.37 O -ATOM 270 N TYR A 36 4.058 2.852 14.956 1.00 9.92 N -ATOM 271 CA TYR A 36 3.924 4.256 15.275 1.00 9.32 C -ATOM 272 C TYR A 36 4.143 5.052 13.990 1.00 8.75 C -ATOM 273 O TYR A 36 4.626 4.571 12.985 1.00 9.48 O -ATOM 274 CB TYR A 36 4.874 4.692 16.344 1.00 10.26 C -ATOM 275 CG TYR A 36 6.324 4.860 15.973 1.00 10.23 C -ATOM 276 CD1 TYR A 36 7.123 3.758 15.720 1.00 12.54 C -ATOM 277 CD2 TYR A 36 6.920 6.103 15.838 1.00 10.98 C -ATOM 278 CE1 TYR A 36 8.461 3.920 15.374 1.00 14.38 C -ATOM 279 CE2 TYR A 36 8.214 6.269 15.492 1.00 11.50 C -ATOM 280 CZ TYR A 36 8.981 5.166 15.258 1.00 11.59 C -ATOM 281 OH TYR A 36 10.301 5.321 14.901 1.00 14.71 O -ATOM 282 N CYS A 37 3.737 6.310 14.063 1.00 9.21 N -ATOM 283 CA CYS A 37 3.972 7.247 12.947 1.00 8.69 C -ATOM 284 C CYS A 37 5.381 7.812 13.052 1.00 8.68 C -ATOM 285 O CYS A 37 5.654 8.757 13.773 1.00 10.27 O -ATOM 286 CB CYS A 37 2.900 8.338 12.981 1.00 9.52 C -ATOM 287 SG CYS A 37 3.083 9.588 11.699 1.00 11.30 S -ATOM 288 N ALA A 38 6.276 7.191 12.283 1.00 9.10 N -ATOM 289 CA ALA A 38 7.619 7.632 12.113 1.00 9.33 C -ATOM 290 C ALA A 38 7.583 8.693 10.995 1.00 9.56 C -ATOM 291 O ALA A 38 7.995 8.459 9.881 1.00 10.64 O -ATOM 292 CB ALA A 38 8.546 6.475 11.774 1.00 10.59 C -ATOM 293 N TRP A 39 7.048 9.822 11.372 1.00 10.78 N -ATOM 294 CA TRP A 39 6.557 10.830 10.469 1.00 10.52 C -ATOM 295 C TRP A 39 7.533 11.089 9.328 1.00 10.06 C -ATOM 296 O TRP A 39 8.716 11.362 9.595 1.00 11.96 O -ATOM 297 CB TRP A 39 6.377 12.089 11.291 1.00 11.43 C -ATOM 298 CG TRP A 39 5.660 13.229 10.679 1.00 12.20 C -ATOM 299 CD1 TRP A 39 4.314 13.476 10.759 1.00 13.79 C -ATOM 300 CD2 TRP A 39 6.204 14.303 9.913 1.00 14.20 C -ATOM 301 NE1 TRP A 39 3.968 14.608 10.090 1.00 17.55 N -ATOM 302 CE2 TRP A 39 5.135 15.140 9.568 1.00 16.36 C -ATOM 303 CE3 TRP A 39 7.498 14.605 9.503 1.00 16.14 C -ATOM 304 CZ2 TRP A 39 5.309 16.286 8.823 1.00 20.30 C -ATOM 305 CZ3 TRP A 39 7.673 15.755 8.763 1.00 20.95 C -ATOM 306 CH2 TRP A 39 6.587 16.557 8.440 1.00 22.61 C -ATOM 307 N PRO A 40 7.103 10.980 8.092 1.00 10.59 N -ATOM 308 CA PRO A 40 5.726 10.933 7.618 1.00 12.17 C -ATOM 309 C PRO A 40 5.101 9.567 7.378 1.00 9.99 C -ATOM 310 O PRO A 40 4.057 9.547 6.763 1.00 11.85 O -ATOM 311 CB PRO A 40 5.892 11.651 6.263 1.00 18.37 C -ATOM 312 CG PRO A 40 7.186 11.137 5.782 1.00 20.65 C -ATOM 313 CD PRO A 40 8.073 11.156 6.972 1.00 14.44 C -ATOM 314 N ALA A 41 5.706 8.493 7.832 1.00 9.76 N -ATOM 315 CA ALA A 41 5.198 7.175 7.450 1.00 9.55 C -ATOM 316 C ALA A 41 5.111 6.230 8.641 1.00 8.58 C -ATOM 317 O ALA A 41 5.807 6.330 9.610 1.00 10.15 O -ATOM 318 CB ALA A 41 6.170 6.545 6.405 1.00 13.82 C -ATOM 319 N CYS A 42 4.272 5.209 8.432 1.00 9.31 N -ATOM 320 CA CYS A 42 4.105 4.207 9.472 1.00 9.14 C -ATOM 321 C CYS A 42 5.254 3.234 9.509 1.00 9.16 C -ATOM 322 O CYS A 42 5.651 2.676 8.485 1.00 11.12 O -ATOM 323 CB CYS A 42 2.818 3.419 9.221 1.00 9.95 C -ATOM 324 SG CYS A 42 1.267 4.314 9.416 1.00 10.66 S -ATOM 325 N TYR A 43 5.726 2.954 10.715 1.00 8.93 N -ATOM 326 CA TYR A 43 6.795 2.033 10.984 1.00 8.72 C -ATOM 327 C TYR A 43 6.271 0.966 11.930 1.00 8.80 C -ATOM 328 O TYR A 43 5.627 1.286 12.939 1.00 10.66 O -ATOM 329 CB TYR A 43 7.982 2.757 11.571 1.00 10.60 C -ATOM 330 CG TYR A 43 9.239 1.937 11.694 1.00 10.00 C -ATOM 331 CD1 TYR A 43 9.529 1.192 12.799 1.00 11.67 C -ATOM 332 CD2 TYR A 43 10.157 1.939 10.641 1.00 11.92 C -ATOM 333 CE1 TYR A 43 10.699 0.440 12.911 1.00 12.82 C -ATOM 334 CE2 TYR A 43 11.314 1.226 10.738 1.00 13.09 C -ATOM 335 CZ TYR A 43 11.573 0.479 11.860 1.00 12.87 C -ATOM 336 OH TYR A 43 12.767 -0.223 11.865 1.00 16.79 O -ATOM 337 N CYS A 44 6.568 -0.285 11.662 1.00 8.39 N -ATOM 338 CA CYS A 44 6.089 -1.400 12.447 1.00 8.98 C -ATOM 339 C CYS A 44 7.202 -2.175 13.075 1.00 9.15 C -ATOM 340 O CYS A 44 8.289 -2.328 12.523 1.00 10.58 O -ATOM 341 CB CYS A 44 5.323 -2.370 11.558 1.00 10.89 C -ATOM 342 SG CYS A 44 4.003 -1.725 10.594 1.00 11.44 S -ATOM 343 N TYR A 45 6.866 -2.766 14.218 1.00 9.80 N -ATOM 344 CA TYR A 45 7.666 -3.755 14.902 1.00 9.98 C -ATOM 345 C TYR A 45 6.913 -5.111 14.933 1.00 9.93 C -ATOM 346 O TYR A 45 5.691 -5.131 14.908 1.00 10.79 O -ATOM 347 CB ATYR A 45 8.018 -3.420 16.334 0.50 11.48 C -ATOM 348 CG ATYR A 45 8.487 -2.021 16.614 0.50 11.96 C -ATOM 349 CD1ATYR A 45 9.847 -1.766 16.779 0.50 15.17 C -ATOM 350 CD2ATYR A 45 7.603 -0.952 16.706 0.50 14.65 C -ATOM 351 CE1ATYR A 45 10.284 -0.473 17.032 0.50 16.68 C -ATOM 352 CE2ATYR A 45 8.016 0.329 16.964 0.50 17.03 C -ATOM 353 CZ ATYR A 45 9.373 0.555 17.128 0.50 18.00 C -ATOM 354 OH ATYR A 45 9.749 1.858 17.379 0.50 22.69 O -ATOM 355 CB BTYR A 45 7.965 -3.365 16.343 0.50 11.63 C -ATOM 356 CG BTYR A 45 8.826 -2.129 16.426 0.50 13.14 C -ATOM 357 CD1BTYR A 45 10.208 -2.267 16.442 0.50 16.34 C -ATOM 358 CD2BTYR A 45 8.281 -0.844 16.476 0.50 12.80 C -ATOM 359 CE1BTYR A 45 11.034 -1.148 16.516 0.50 18.46 C -ATOM 360 CE2BTYR A 45 9.108 0.252 16.551 0.50 16.55 C -ATOM 361 CZ BTYR A 45 10.473 0.104 16.569 0.50 17.32 C -ATOM 362 OH BTYR A 45 11.287 1.217 16.634 0.50 23.83 O -ATOM 363 N GLY A 46 7.646 -6.196 14.999 1.00 10.09 N -ATOM 364 CA GLY A 46 7.009 -7.477 15.216 1.00 10.57 C -ATOM 365 C GLY A 46 6.268 -8.007 14.028 1.00 9.99 C -ATOM 366 O GLY A 46 5.356 -8.808 14.174 1.00 11.31 O -ATOM 367 N LEU A 47 6.660 -7.633 12.824 1.00 10.15 N -ATOM 368 CA LEU A 47 6.083 -8.237 11.638 1.00 9.63 C -ATOM 369 C LEU A 47 6.664 -9.640 11.463 1.00 10.29 C -ATOM 370 O LEU A 47 7.859 -9.844 11.638 1.00 11.36 O -ATOM 371 CB LEU A 47 6.432 -7.428 10.383 1.00 11.03 C -ATOM 372 CG LEU A 47 5.844 -6.012 10.326 1.00 11.45 C -ATOM 373 CD1 LEU A 47 6.552 -5.199 9.256 1.00 14.05 C -ATOM 374 CD2 LEU A 47 4.349 -6.068 10.136 1.00 14.69 C -ATOM 375 N PRO A 48 5.855 -10.601 11.029 1.00 10.85 N -ATOM 376 CA PRO A 48 6.379 -11.890 10.587 1.00 11.10 C -ATOM 377 C PRO A 48 7.321 -11.689 9.431 1.00 10.71 C -ATOM 378 O PRO A 48 7.327 -10.728 8.692 1.00 12.02 O -ATOM 379 CB PRO A 48 5.137 -12.669 10.163 1.00 14.71 C -ATOM 380 CG PRO A 48 3.985 -11.964 10.738 1.00 19.14 C -ATOM 381 CD PRO A 48 4.406 -10.524 10.919 1.00 12.29 C -ATOM 382 N ASN A 49 8.120 -12.764 9.255 1.00 12.38 N -ATOM 383 CA ASN A 49 9.250 -12.655 8.299 1.00 13.19 C -ATOM 384 C ASN A 49 8.788 -12.629 6.883 1.00 11.98 C -ATOM 385 O ASN A 49 9.519 -12.207 5.975 1.00 15.04 O -ATOM 386 CB ASN A 49 10.194 -13.820 8.539 1.00 16.08 C -ATOM 387 CG ASN A 49 11.108 -13.576 9.720 1.00 23.23 C -ATOM 388 OD1 ASN A 49 11.324 -12.402 10.065 1.00 28.97 O -ATOM 389 ND2 ASN A 49 11.620 -14.615 10.336 1.00 33.51 N -ATOM 390 N TRP A 50 7.559 -13.041 6.572 1.00 11.91 N -ATOM 391 CA TRP A 50 7.037 -13.044 5.239 1.00 12.51 C -ATOM 392 C TRP A 50 6.538 -11.682 4.776 1.00 12.43 C -ATOM 393 O TRP A 50 6.230 -11.537 3.598 1.00 16.21 O -ATOM 394 CB TRP A 50 5.930 -14.070 5.093 1.00 14.51 C -ATOM 395 CG TRP A 50 4.726 -13.888 5.979 1.00 13.61 C -ATOM 396 CD1 TRP A 50 3.710 -12.990 5.857 1.00 16.56 C -ATOM 397 CD2 TRP A 50 4.439 -14.677 7.133 1.00 14.25 C -ATOM 398 NE1 TRP A 50 2.825 -13.177 6.862 1.00 17.40 N -ATOM 399 CE2 TRP A 50 3.241 -14.208 7.662 1.00 15.85 C -ATOM 400 CE3 TRP A 50 5.047 -15.733 7.781 1.00 16.23 C -ATOM 401 CZ2 TRP A 50 2.641 -14.725 8.780 1.00 18.88 C -ATOM 402 CZ3 TRP A 50 4.475 -16.273 8.906 1.00 17.78 C -ATOM 403 CH2 TRP A 50 3.283 -15.766 9.395 1.00 19.53 C -ATOM 404 N VAL A 51 6.436 -10.708 5.684 1.00 12.15 N -ATOM 405 CA VAL A 51 5.913 -9.414 5.284 1.00 11.84 C -ATOM 406 C VAL A 51 6.981 -8.588 4.577 1.00 13.26 C -ATOM 407 O VAL A 51 8.073 -8.432 5.072 1.00 15.62 O -ATOM 408 CB VAL A 51 5.353 -8.641 6.499 1.00 13.30 C -ATOM 409 CG1 VAL A 51 4.850 -7.262 6.030 1.00 16.54 C -ATOM 410 CG2 VAL A 51 4.258 -9.441 7.162 1.00 17.52 C -ATOM 411 N LYS A 52 6.783 -8.097 3.450 1.00 13.81 N -ATOM 412 CA LYS A 52 7.586 -7.191 2.649 1.00 15.79 C -ATOM 413 C LYS A 52 7.526 -5.779 3.196 1.00 17.93 C -ATOM 414 O LYS A 52 6.444 -5.248 3.498 1.00 23.91 O -ATOM 415 CB LYS A 52 6.963 -7.220 1.234 1.00 23.83 C -ATOM 416 CG LYS A 52 5.515 -6.706 1.306 1.00 31.58 C -ATOM 417 CD LYS A 52 4.907 -6.026 0.094 1.00 31.58 C -ATOM 418 CE LYS A 52 3.903 -4.949 0.481 1.00 31.58 C -ATOM 419 NZ LYS A 52 2.503 -5.210 0.053 1.00 31.58 N -ATOM 420 N VAL A 53 8.726 -5.188 3.393 1.00 16.29 N -ATOM 421 CA VAL A 53 8.754 -3.827 3.894 1.00 15.60 C -ATOM 422 C VAL A 53 9.469 -2.943 2.868 1.00 14.30 C -ATOM 423 O VAL A 53 10.146 -3.466 1.957 1.00 17.02 O -ATOM 424 CB VAL A 53 9.435 -3.698 5.282 1.00 16.47 C -ATOM 425 CG1 VAL A 53 8.570 -4.386 6.315 1.00 20.03 C -ATOM 426 CG2 VAL A 53 10.863 -4.214 5.270 1.00 18.81 C -ATOM 427 N TRP A 54 9.330 -1.652 3.002 1.00 14.40 N -ATOM 428 CA TRP A 54 9.894 -0.697 2.042 1.00 13.54 C -ATOM 429 C TRP A 54 11.414 -0.776 2.026 1.00 13.49 C -ATOM 430 O TRP A 54 12.075 -0.918 3.062 1.00 15.77 O -ATOM 431 CB ATRP A 54 9.239 0.647 2.295 0.50 15.00 C -ATOM 432 CG ATRP A 54 9.528 1.626 1.193 0.50 11.77 C -ATOM 433 CD1ATRP A 54 8.891 1.816 0.007 0.50 13.25 C -ATOM 434 CD2ATRP A 54 10.605 2.581 1.231 0.50 12.75 C -ATOM 435 NE1ATRP A 54 9.500 2.843 -0.710 0.50 13.78 N -ATOM 436 CE2ATRP A 54 10.551 3.320 0.030 0.50 13.71 C -ATOM 437 CE3ATRP A 54 11.596 2.871 2.174 0.50 15.16 C -ATOM 438 CZ2ATRP A 54 11.483 4.337 -0.222 0.50 16.97 C -ATOM 439 CZ3ATRP A 54 12.514 3.881 1.921 0.50 16.29 C -ATOM 440 CH2ATRP A 54 12.431 4.583 0.732 0.50 17.60 C -ATOM 441 CB BTRP A 54 9.602 0.731 2.526 0.50 17.12 C -ATOM 442 CG BTRP A 54 10.508 1.879 2.129 0.50 16.03 C -ATOM 443 CD1BTRP A 54 11.661 2.439 2.646 0.50 17.52 C -ATOM 444 CD2BTRP A 54 10.233 2.664 0.966 0.50 14.16 C -ATOM 445 NE1BTRP A 54 12.104 3.512 1.878 0.50 17.11 N -ATOM 446 CE2BTRP A 54 11.227 3.652 0.852 0.50 14.88 C -ATOM 447 CE3BTRP A 54 9.194 2.610 0.007 0.50 15.40 C -ATOM 448 CZ2BTRP A 54 11.244 4.594 -0.183 0.50 15.34 C -ATOM 449 CZ3BTRP A 54 9.207 3.531 -1.012 0.50 17.34 C -ATOM 450 CH2BTRP A 54 10.223 4.500 -1.089 0.50 17.53 C -ATOM 451 N ASP A 55 12.000 -0.604 0.827 1.00 13.44 N -ATOM 452 CA ASP A 55 13.443 -0.491 0.600 1.00 15.26 C -ATOM 453 C ASP A 55 13.661 0.638 -0.403 1.00 13.87 C -ATOM 454 O ASP A 55 13.126 0.582 -1.517 1.00 14.89 O -ATOM 455 CB ASP A 55 13.997 -1.820 0.088 1.00 20.98 C -ATOM 456 CG ASP A 55 15.430 -1.729 -0.407 1.00 25.55 C -ATOM 457 OD1 ASP A 55 16.268 -1.363 0.435 1.00 43.51 O -ATOM 458 OD2 ASP A 55 15.678 -1.981 -1.618 1.00 36.85 O -ATOM 459 N ARG A 56 14.514 1.644 -0.058 1.00 14.14 N -ATOM 460 CA ARG A 56 14.667 2.781 -0.971 1.00 14.93 C -ATOM 461 C ARG A 56 15.302 2.315 -2.289 1.00 13.42 C -ATOM 462 O ARG A 56 14.908 2.813 -3.348 1.00 14.36 O -ATOM 463 CB ARG A 56 15.563 3.852 -0.350 1.00 17.50 C -ATOM 464 CG ARG A 56 15.831 5.022 -1.258 1.00 21.11 C -ATOM 465 CD ARG A 56 16.241 6.295 -0.566 1.00 20.67 C -ATOM 466 NE ARG A 56 15.041 6.855 0.067 1.00 24.97 N -ATOM 467 CZ ARG A 56 14.090 7.515 -0.606 1.00 28.34 C -ATOM 468 NH1 ARG A 56 14.191 7.733 -1.927 1.00 25.81 N -ATOM 469 NH2 ARG A 56 13.050 7.951 0.118 1.00 29.55 N -ATOM 470 N ALA A 57 16.293 1.400 -2.194 1.00 14.34 N -ATOM 471 CA ALA A 57 17.015 1.060 -3.394 1.00 15.62 C -ATOM 472 C ALA A 57 16.126 0.592 -4.518 1.00 14.25 C -ATOM 473 O ALA A 57 16.307 0.959 -5.680 1.00 17.31 O -ATOM 474 CB ALA A 57 18.047 -0.038 -3.063 1.00 19.48 C -ATOM 475 N THR A 58 15.161 -0.251 -4.146 1.00 14.39 N -ATOM 476 CA THR A 58 14.312 -0.931 -5.091 1.00 15.54 C -ATOM 477 C THR A 58 12.931 -0.336 -5.174 1.00 15.45 C -ATOM 478 O THR A 58 12.019 -0.919 -5.799 1.00 19.91 O -ATOM 479 CB THR A 58 14.231 -2.454 -4.838 1.00 18.34 C -ATOM 480 OG1 THR A 58 13.725 -2.645 -3.522 1.00 21.69 O -ATOM 481 CG2 THR A 58 15.615 -3.094 -4.896 1.00 24.76 C -ATOM 482 N ASN A 59 12.724 0.842 -4.591 1.00 14.44 N -ATOM 483 CA ASN A 59 11.365 1.336 -4.548 1.00 16.92 C -ATOM 484 C ASN A 59 10.773 1.593 -5.920 1.00 17.09 C -ATOM 485 O ASN A 59 11.426 1.967 -6.893 1.00 18.28 O -ATOM 486 CB AASN A 59 11.078 2.415 -3.526 0.50 14.94 C -ATOM 487 CG AASN A 59 11.255 3.732 -4.273 0.50 16.06 C -ATOM 488 OD1AASN A 59 10.240 4.188 -4.812 0.50 17.46 O -ATOM 489 ND2AASN A 59 12.489 4.152 -4.300 0.50 14.95 N -ATOM 490 CB BASN A 59 11.650 2.815 -4.056 0.50 14.48 C -ATOM 491 CG BASN A 59 10.611 3.881 -4.121 0.50 16.08 C -ATOM 492 OD1BASN A 59 9.521 3.685 -3.605 0.50 15.05 O -ATOM 493 ND2BASN A 59 10.816 5.063 -4.699 0.50 20.66 N -ATOM 494 N LYS A 60 9.454 1.331 -5.883 1.00 17.50 N -ATOM 495 CA LYS A 60 8.626 1.300 -7.064 1.00 19.60 C -ATOM 496 C LYS A 60 7.607 2.461 -7.032 1.00 20.61 C -ATOM 497 O LYS A 60 6.777 2.581 -7.953 1.00 29.87 O -ATOM 498 CB LYS A 60 7.889 -0.022 -7.172 1.00 23.51 C -ATOM 499 CG LYS A 60 8.802 -1.198 -7.509 1.00 25.72 C -ATOM 500 CD LYS A 60 8.048 -2.424 -7.987 1.00 35.36 C -ATOM 501 CE LYS A 60 8.917 -3.240 -8.966 1.00 43.09 C -ATOM 502 NZ LYS A 60 8.463 -3.034 -10.413 1.00 48.78 N -ATOM 503 N CYS A 61 7.611 3.286 -5.993 1.00 21.14 N -ATOM 504 CA CYS A 61 6.678 4.333 -5.799 1.00 23.01 C -ATOM 505 C CYS A 61 6.963 5.457 -6.790 1.00 29.56 C -ATOM 506 CB CYS A 61 6.731 4.856 -4.362 1.00 19.54 C -ATOM 507 SG CYS A 61 5.435 6.043 -3.966 1.00 23.54 S -ATOM 508 O ACYS A 61 7.904 6.195 -6.505 0.50 40.29 O -ATOM 509 O BCYS A 61 6.016 6.074 -7.295 0.50 49.88 O +ATOM 1 N LYS A 1 10.439 -8.847 12.643 1.00 12.10 N +ATOM 2 CA LYS A 1 11.008 -7.956 11.607 1.00 13.59 C +ATOM 3 C LYS A 1 10.386 -6.579 11.768 1.00 10.85 C +ATOM 4 O LYS A 1 9.241 -6.451 12.163 1.00 12.44 O +ATOM 5 CB LYS A 1 10.765 -8.566 10.224 1.00 22.52 C +ATOM 6 CG LYS A 1 10.757 -7.920 8.936 1.00 22.81 C +ATOM 7 CD LYS A 1 10.410 -8.746 7.726 1.00 25.17 C +ATOM 8 CE LYS A 1 10.708 -8.042 6.419 1.00 32.64 C +ATOM 9 NZ LYS A 1 10.309 -9.122 5.453 1.00 30.72 N +ATOM 10 N GLU A 2 11.137 -5.548 11.441 1.00 11.69 N +ATOM 11 CA GLU A 2 10.673 -4.187 11.477 1.00 10.57 C +ATOM 12 C GLU A 2 10.734 -3.554 10.111 1.00 11.09 C +ATOM 13 O GLU A 2 11.450 -4.008 9.216 1.00 15.74 O +ATOM 14 CB AGLU A 2 11.422 -3.422 12.560 0.50 12.85 C +ATOM 15 CG AGLU A 2 12.925 -3.413 12.390 0.50 17.24 C +ATOM 16 CD AGLU A 2 13.510 -2.702 13.607 0.50 16.81 C +ATOM 17 OE1AGLU A 2 13.813 -3.470 14.540 0.50 28.58 O +ATOM 18 OE2AGLU A 2 13.663 -1.475 13.594 0.50 20.62 O +ATOM 19 CB BGLU A 2 11.684 -3.320 12.248 0.50 12.03 C +ATOM 20 CG BGLU A 2 11.775 -3.700 13.700 0.50 12.23 C +ATOM 21 CD BGLU A 2 12.799 -2.847 14.423 0.50 13.54 C +ATOM 22 OE1BGLU A 2 13.280 -3.362 15.450 0.50 16.04 O +ATOM 23 OE2BGLU A 2 13.150 -1.729 13.969 0.50 12.11 O +ATOM 24 N GLY A 3 9.970 -2.486 9.912 1.00 10.53 N +ATOM 25 CA GLY A 3 10.094 -1.700 8.706 1.00 11.13 C +ATOM 26 C GLY A 3 8.873 -0.884 8.445 1.00 10.32 C +ATOM 27 O GLY A 3 7.902 -0.852 9.182 1.00 11.34 O +ATOM 28 N TYR A 4 8.944 -0.123 7.376 1.00 10.20 N +ATOM 29 CA TYR A 4 7.836 0.670 6.858 1.00 10.62 C +ATOM 30 C TYR A 4 6.899 -0.159 6.005 1.00 11.55 C +ATOM 31 O TYR A 4 7.346 -0.879 5.118 1.00 13.45 O +ATOM 32 CB TYR A 4 8.335 1.823 6.033 1.00 11.74 C +ATOM 33 CG TYR A 4 9.144 2.857 6.781 1.00 12.29 C +ATOM 34 CD1 TYR A 4 8.529 3.906 7.439 1.00 12.95 C +ATOM 35 CD2 TYR A 4 10.500 2.785 6.792 1.00 14.12 C +ATOM 36 CE1 TYR A 4 9.275 4.862 8.111 1.00 14.68 C +ATOM 37 CE2 TYR A 4 11.277 3.716 7.438 1.00 16.07 C +ATOM 38 CZ TYR A 4 10.631 4.756 8.097 1.00 16.07 C +ATOM 39 OH TYR A 4 11.383 5.697 8.748 1.00 21.31 O +ATOM 40 N LEU A 5 5.647 -0.122 6.271 1.00 12.89 N +ATOM 41 CA LEU A 5 4.582 -0.721 5.496 1.00 14.90 C +ATOM 42 C LEU A 5 4.478 0.021 4.163 1.00 14.07 C +ATOM 43 O LEU A 5 4.771 1.178 4.049 1.00 16.06 O +ATOM 44 CB LEU A 5 3.248 -0.599 6.178 1.00 18.38 C +ATOM 45 CG LEU A 5 3.092 -1.551 7.337 1.00 24.60 C +ATOM 46 CD1 LEU A 5 1.662 -1.413 7.890 1.00 36.58 C +ATOM 47 CD2 LEU A 5 3.324 -3.015 7.024 1.00 31.27 C +ATOM 48 N MET A 6 4.073 -0.689 3.077 1.00 15.25 N +ATOM 49 CA MET A 6 3.860 -0.086 1.801 1.00 15.89 C +ATOM 50 C MET A 6 2.419 -0.183 1.337 1.00 17.26 C +ATOM 51 O MET A 6 1.742 -1.121 1.739 1.00 23.60 O +ATOM 52 CB MET A 6 4.641 -0.841 0.735 1.00 20.53 C +ATOM 53 CG MET A 6 6.112 -0.586 0.912 1.00 20.97 C +ATOM 54 SD MET A 6 7.002 -1.348 -0.433 1.00 24.87 S +ATOM 55 CE MET A 6 6.921 -3.087 -0.061 1.00 34.19 C +ATOM 56 N ASP A 7 2.082 0.684 0.377 1.00 19.00 N +ATOM 57 CA ASP A 7 0.799 0.519 -0.323 1.00 17.87 C +ATOM 58 C ASP A 7 1.028 -0.290 -1.579 1.00 16.11 C +ATOM 59 O ASP A 7 2.076 -0.823 -1.858 1.00 17.38 O +ATOM 60 CB ASP A 7 0.179 1.873 -0.601 1.00 20.43 C +ATOM 61 CG ASP A 7 0.902 2.765 -1.573 1.00 19.49 C +ATOM 62 OD1 ASP A 7 1.799 2.280 -2.295 1.00 16.85 O +ATOM 63 OD2 ASP A 7 0.553 3.985 -1.658 1.00 27.71 O +ATOM 64 N HIS A 8 0.021 -0.367 -2.442 1.00 15.31 N +ATOM 65 CA HIS A 8 -0.016 -1.175 -3.648 1.00 15.01 C +ATOM 66 C HIS A 8 0.926 -0.640 -4.749 1.00 15.68 C +ATOM 67 O HIS A 8 1.251 -1.416 -5.653 1.00 21.44 O +ATOM 68 CB HIS A 8 -1.403 -1.315 -4.212 1.00 16.36 C +ATOM 69 CG HIS A 8 -1.956 -0.034 -4.754 1.00 16.53 C +ATOM 70 ND1 HIS A 8 -2.294 1.072 -3.988 1.00 21.99 N +ATOM 71 CD2 HIS A 8 -2.161 0.296 -6.042 1.00 20.59 C +ATOM 72 CE1 HIS A 8 -2.727 2.019 -4.806 1.00 27.48 C +ATOM 73 NE2 HIS A 8 -2.656 1.559 -6.035 1.00 27.10 N +ATOM 74 N GLU A 9 1.323 0.634 -4.655 1.00 15.19 N +ATOM 75 CA GLU A 9 2.224 1.291 -5.570 1.00 16.83 C +ATOM 76 C GLU A 9 3.677 1.213 -5.116 1.00 16.24 C +ATOM 77 O GLU A 9 4.552 1.683 -5.812 1.00 19.76 O +ATOM 78 CB GLU A 9 1.910 2.794 -5.682 1.00 22.32 C +ATOM 79 CG GLU A 9 0.548 3.155 -6.213 1.00 28.44 C +ATOM 80 CD GLU A 9 0.548 4.600 -6.695 1.00 41.45 C +ATOM 81 OE1 GLU A 9 0.497 5.542 -5.887 1.00 65.62 O +ATOM 82 OE2 GLU A 9 0.621 4.707 -7.937 1.00 62.03 O +ATOM 83 N GLY A 10 3.913 0.616 -3.953 1.00 14.42 N +ATOM 84 CA GLY A 10 5.263 0.602 -3.485 1.00 15.00 C +ATOM 85 C GLY A 10 5.663 1.802 -2.649 1.00 13.85 C +ATOM 86 O GLY A 10 6.861 1.991 -2.368 1.00 16.81 O +ATOM 87 N CYS A 11 4.697 2.669 -2.285 1.00 15.37 N +ATOM 88 CA CYS A 11 4.970 3.850 -1.477 1.00 15.82 C +ATOM 89 C CYS A 11 4.751 3.529 -0.005 1.00 14.87 C +ATOM 90 O CYS A 11 3.927 2.706 0.349 1.00 18.13 O +ATOM 91 CB CYS A 11 4.014 4.984 -1.854 1.00 18.34 C +ATOM 92 SG CYS A 11 4.213 5.551 -3.555 1.00 21.53 S +ATOM 93 N LYS A 12 5.453 4.205 0.819 1.00 14.66 N +ATOM 94 CA LYS A 12 5.250 4.074 2.254 1.00 14.87 C +ATOM 95 C LYS A 12 3.842 4.528 2.609 1.00 14.64 C +ATOM 96 O LYS A 12 3.266 5.394 1.975 1.00 17.77 O +ATOM 97 CB LYS A 12 6.248 4.944 3.018 1.00 15.15 C +ATOM 98 CG LYS A 12 7.671 4.499 2.950 1.00 16.02 C +ATOM 99 CD LYS A 12 8.544 5.417 3.777 1.00 19.07 C +ATOM 100 CE ALYS A 12 9.978 5.019 3.853 0.50 14.48 C +ATOM 101 NZ ALYS A 12 10.784 5.686 4.901 0.50 25.59 N +ATOM 102 CE BLYS A 12 9.923 5.554 3.233 0.50 20.85 C +ATOM 103 NZ BLYS A 12 10.841 6.337 4.073 0.50 23.28 N +ATOM 104 N LEU A 13 3.268 3.855 3.656 1.00 15.04 N +ATOM 105 CA LEU A 13 1.949 4.196 4.083 1.00 15.31 C +ATOM 106 C LEU A 13 1.988 5.500 4.851 1.00 14.20 C +ATOM 107 O LEU A 13 2.613 5.559 5.896 1.00 16.24 O +ATOM 108 CB LEU A 13 1.388 3.091 4.984 1.00 19.49 C +ATOM 109 CG LEU A 13 -0.078 3.022 5.167 1.00 25.30 C +ATOM 110 CD1 LEU A 13 -0.837 2.905 3.865 1.00 32.12 C +ATOM 111 CD2 LEU A 13 -0.317 1.823 6.099 1.00 31.25 C +ATOM 112 N SER A 14 1.308 6.507 4.405 1.00 14.89 N +ATOM 113 CA SER A 14 1.341 7.849 4.927 1.00 15.17 C +ATOM 114 C SER A 14 0.588 7.972 6.216 1.00 13.66 C +ATOM 115 O SER A 14 -0.502 7.362 6.408 1.00 17.06 O +ATOM 116 CB SER A 14 0.543 8.678 3.880 1.00 22.47 C +ATOM 117 OG SER A 14 0.518 9.986 4.294 1.00 28.88 O +ATOM 118 N CYS A 15 1.093 8.741 7.160 1.00 12.69 N +ATOM 119 CA CYS A 15 0.331 9.048 8.343 1.00 11.93 C +ATOM 120 C CYS A 15 0.255 10.543 8.578 1.00 14.43 C +ATOM 121 O CYS A 15 0.004 10.980 9.676 1.00 19.72 O +ATOM 122 CB CYS A 15 0.893 8.302 9.557 1.00 11.62 C +ATOM 123 SG CYS A 15 2.645 8.488 9.859 1.00 11.60 S +ATOM 124 N PHE A 16 0.387 11.333 7.507 1.00 17.73 N +ATOM 125 CA PHE A 16 0.010 12.712 7.465 1.00 21.60 C +ATOM 126 C PHE A 16 -1.476 12.755 7.878 1.00 22.70 C +ATOM 127 O PHE A 16 -2.344 12.000 7.351 1.00 24.85 O +ATOM 128 CB PHE A 16 0.049 13.377 6.096 1.00 22.24 C +ATOM 129 CG PHE A 16 1.413 13.570 5.500 1.00 18.23 C +ATOM 130 CD1 PHE A 16 1.632 12.975 4.266 1.00 21.75 C +ATOM 131 CD2 PHE A 16 2.410 14.302 6.093 1.00 20.29 C +ATOM 132 CE1 PHE A 16 2.841 13.117 3.631 1.00 20.60 C +ATOM 133 CE2 PHE A 16 3.619 14.489 5.448 1.00 18.86 C +ATOM 134 CZ PHE A 16 3.775 13.934 4.194 1.00 18.66 C +ATOM 135 N ILE A 17 -1.761 13.673 8.725 1.00 23.36 N +ATOM 136 CA ILE A 17 -3.090 13.998 9.212 1.00 24.67 C +ATOM 137 C ILE A 17 -3.972 12.782 9.465 1.00 22.91 C +ATOM 138 O ILE A 17 -5.163 12.739 9.165 1.00 29.81 O +ATOM 139 CB ILE A 17 -3.794 14.986 8.269 1.00 31.98 C +ATOM 140 CG1 ILE A 17 -4.012 14.558 6.820 1.00 38.49 C +ATOM 141 CG2 ILE A 17 -2.993 16.292 8.337 1.00 50.41 C +ATOM 142 CD1 ILE A 17 -4.865 15.560 6.019 1.00 54.34 C +ATOM 143 N ARG A 18 -3.426 11.776 10.095 1.00 20.34 N +ATOM 144 CA ARG A 18 -4.164 10.653 10.646 1.00 17.11 C +ATOM 145 C ARG A 18 -4.325 10.770 12.160 1.00 15.02 C +ATOM 146 O ARG A 18 -3.468 11.322 12.848 1.00 17.69 O +ATOM 147 CB ARG A 18 -3.428 9.371 10.299 1.00 17.04 C +ATOM 148 CG ARG A 18 -3.384 9.016 8.849 1.00 18.05 C +ATOM 149 CD ARG A 18 -4.680 8.441 8.340 1.00 21.92 C +ATOM 150 NE ARG A 18 -4.567 8.001 6.953 1.00 24.63 N +ATOM 151 CZ ARG A 18 -5.590 7.466 6.263 1.00 27.41 C +ATOM 152 NH1 ARG A 18 -6.756 7.321 6.887 1.00 32.77 N +ATOM 153 NH2 ARG A 18 -5.465 7.092 5.009 1.00 39.23 N +ATOM 154 N PRO A 19 -5.381 10.136 12.716 1.00 14.67 N +ATOM 155 CA PRO A 19 -5.500 10.117 14.162 1.00 15.20 C +ATOM 156 C PRO A 19 -4.341 9.361 14.786 1.00 14.67 C +ATOM 157 O PRO A 19 -3.705 8.474 14.202 1.00 15.22 O +ATOM 158 CB PRO A 19 -6.834 9.408 14.367 1.00 18.97 C +ATOM 159 CG PRO A 19 -7.553 9.340 13.062 1.00 25.01 C +ATOM 160 CD PRO A 19 -6.443 9.419 12.033 1.00 16.83 C +ATOM 161 N SER A 20 -4.073 9.642 16.026 1.00 15.33 N +ATOM 162 CA SER A 20 -3.096 8.905 16.804 1.00 15.32 C +ATOM 163 C SER A 20 -3.529 7.435 16.840 1.00 14.11 C +ATOM 164 O SER A 20 -4.691 7.090 16.871 1.00 16.20 O +ATOM 165 CB SER A 20 -3.031 9.500 18.203 1.00 19.00 C +ATOM 166 OG ASER A 20 -1.842 9.003 18.795 0.50 19.76 O +ATOM 167 OG BSER A 20 -2.525 10.791 18.297 0.50 23.93 O +ATOM 168 N GLY A 21 -2.496 6.558 16.731 1.00 13.86 N +ATOM 169 CA GLY A 21 -2.715 5.145 16.800 1.00 13.27 C +ATOM 170 C GLY A 21 -3.019 4.462 15.496 1.00 12.10 C +ATOM 171 O GLY A 21 -3.119 3.222 15.436 1.00 13.69 O +ATOM 172 N TYR A 22 -3.140 5.272 14.431 1.00 11.50 N +ATOM 173 CA TYR A 22 -3.400 4.724 13.101 1.00 11.09 C +ATOM 174 C TYR A 22 -2.364 3.700 12.705 1.00 10.20 C +ATOM 175 O TYR A 22 -2.666 2.612 12.230 1.00 11.15 O +ATOM 176 CB TYR A 22 -3.464 5.916 12.116 1.00 12.25 C +ATOM 177 CG TYR A 22 -3.517 5.486 10.674 1.00 12.85 C +ATOM 178 CD1 TYR A 22 -4.711 5.059 10.110 1.00 16.32 C +ATOM 179 CD2 TYR A 22 -2.373 5.498 9.898 1.00 13.08 C +ATOM 180 CE1 TYR A 22 -4.698 4.664 8.774 1.00 17.76 C +ATOM 181 CE2 TYR A 22 -2.385 5.097 8.578 1.00 14.43 C +ATOM 182 CZ TYR A 22 -3.566 4.687 8.017 1.00 14.83 C +ATOM 183 OH TYR A 22 -3.583 4.288 6.717 1.00 19.70 O +ATOM 184 N CYS A 23 -1.100 4.045 12.883 1.00 9.69 N +ATOM 185 CA CYS A 23 -0.055 3.118 12.416 1.00 9.70 C +ATOM 186 C CYS A 23 -0.024 1.897 13.275 1.00 9.94 C +ATOM 187 O CYS A 23 0.230 0.819 12.765 1.00 11.70 O +ATOM 188 CB CYS A 23 1.277 3.855 12.432 1.00 9.86 C +ATOM 189 SG CYS A 23 1.424 5.169 11.221 1.00 10.24 S +ATOM 190 N GLY A 24 -0.240 2.010 14.596 1.00 10.69 N +ATOM 191 CA GLY A 24 -0.288 0.790 15.409 1.00 11.98 C +ATOM 192 C GLY A 24 -1.367 -0.135 14.928 1.00 11.80 C +ATOM 193 O GLY A 24 -1.207 -1.351 14.848 1.00 12.67 O +ATOM 194 N ARG A 25 -2.501 0.396 14.526 1.00 11.81 N +ATOM 195 CA ARG A 25 -3.594 -0.431 14.011 1.00 12.69 C +ATOM 196 C ARG A 25 -3.213 -1.117 12.702 1.00 11.83 C +ATOM 197 O ARG A 25 -3.397 -2.307 12.486 1.00 12.59 O +ATOM 198 CB ARG A 25 -4.837 0.439 13.838 1.00 16.28 C +ATOM 199 CG ARG A 25 -6.009 -0.359 13.298 1.00 20.06 C +ATOM 200 CD ARG A 25 -7.215 0.604 13.101 1.00 31.54 C +ATOM 201 NE ARG A 25 -7.083 1.188 11.779 1.00 44.68 N +ATOM 202 CZ ARG A 25 -7.729 2.171 11.203 1.00 52.18 C +ATOM 203 NH1 ARG A 25 -8.693 2.866 11.787 1.00 73.98 N +ATOM 204 NH2 ARG A 25 -7.398 2.501 9.951 1.00 58.76 N +ATOM 205 N GLU A 26 -2.669 -0.317 11.747 1.00 11.33 N +ATOM 206 CA GLU A 26 -2.309 -0.876 10.448 1.00 11.90 C +ATOM 207 C GLU A 26 -1.212 -1.903 10.599 1.00 11.11 C +ATOM 208 O GLU A 26 -1.231 -2.947 9.931 1.00 12.84 O +ATOM 209 CB GLU A 26 -1.875 0.265 9.515 1.00 13.17 C +ATOM 210 CG GLU A 26 -3.041 1.151 9.079 1.00 15.21 C +ATOM 211 CD GLU A 26 -4.051 0.433 8.212 1.00 19.11 C +ATOM 212 OE1 GLU A 26 -3.644 -0.403 7.385 1.00 24.45 O +ATOM 213 OE2 GLU A 26 -5.224 0.758 8.353 1.00 27.95 O +ATOM 214 N CYS A 27 -0.266 -1.696 11.458 1.00 10.03 N +ATOM 215 CA CYS A 27 0.736 -2.695 11.736 1.00 10.33 C +ATOM 216 C CYS A 27 0.132 -3.964 12.297 1.00 10.78 C +ATOM 217 O CYS A 27 0.537 -5.065 11.932 1.00 12.14 O +ATOM 218 CB CYS A 27 1.777 -2.129 12.691 1.00 11.26 C +ATOM 219 SG CYS A 27 2.796 -0.813 11.976 1.00 11.26 S +ATOM 220 N GLY A 28 -0.833 -3.837 13.197 1.00 11.72 N +ATOM 221 CA GLY A 28 -1.528 -4.990 13.790 1.00 11.92 C +ATOM 222 C GLY A 28 -2.334 -5.780 12.781 1.00 11.80 C +ATOM 223 O GLY A 28 -2.446 -6.983 12.919 1.00 12.67 O +ATOM 224 N ILE A 29 -2.923 -5.132 11.805 1.00 12.99 N +ATOM 225 CA ILE A 29 -3.619 -5.865 10.727 1.00 13.77 C +ATOM 226 C ILE A 29 -2.653 -6.747 9.958 1.00 14.89 C +ATOM 227 O ILE A 29 -3.053 -7.816 9.481 1.00 16.85 O +ATOM 228 CB ILE A 29 -4.360 -4.864 9.851 1.00 19.61 C +ATOM 229 CG1 ILE A 29 -5.509 -4.234 10.621 1.00 25.63 C +ATOM 230 CG2 ILE A 29 -4.864 -5.544 8.580 1.00 22.85 C +ATOM 231 CD1 ILE A 29 -6.100 -3.012 9.951 1.00 28.91 C +ATOM 232 N LYS A 30 -1.400 -6.353 9.798 1.00 14.06 N +ATOM 233 CA LYS A 30 -0.372 -7.171 9.172 1.00 14.77 C +ATOM 234 C LYS A 30 0.316 -8.107 10.142 1.00 13.14 C +ATOM 235 O LYS A 30 1.355 -8.682 9.859 1.00 17.15 O +ATOM 236 CB LYS A 30 0.671 -6.279 8.469 1.00 20.00 C +ATOM 237 CG LYS A 30 0.186 -5.629 7.169 1.00 29.81 C +ATOM 238 CD LYS A 30 -0.249 -6.608 6.120 1.00 44.10 C +ATOM 239 CE LYS A 30 -0.338 -6.130 4.683 1.00 57.05 C +ATOM 240 NZ LYS A 30 -0.616 -4.687 4.456 1.00 76.53 N +ATOM 241 N LYS A 31 -0.197 -8.226 11.363 1.00 12.50 N +ATOM 242 CA LYS A 31 0.225 -9.103 12.458 1.00 12.93 C +ATOM 243 C LYS A 31 1.493 -8.664 13.140 1.00 11.88 C +ATOM 244 O LYS A 31 2.085 -9.376 13.894 1.00 14.34 O +ATOM 245 CB LYS A 31 0.362 -10.573 11.962 1.00 15.01 C +ATOM 246 CG LYS A 31 -1.046 -11.064 11.531 1.00 18.49 C +ATOM 247 CD LYS A 31 -1.100 -12.565 11.384 1.00 23.86 C +ATOM 248 CE LYS A 31 -2.553 -12.999 11.060 1.00 28.06 C +ATOM 249 NZ LYS A 31 -2.599 -13.405 9.651 1.00 46.11 N +ATOM 250 N GLY A 32 1.786 -7.370 13.030 1.00 11.35 N +ATOM 251 CA GLY A 32 2.820 -6.791 13.821 1.00 10.70 C +ATOM 252 C GLY A 32 2.402 -6.518 15.252 1.00 10.65 C +ATOM 253 O GLY A 32 1.218 -6.368 15.549 1.00 15.49 O +ATOM 254 N SER A 33 3.353 -6.401 16.118 1.00 10.79 N +ATOM 255 CA SER A 33 3.073 -6.216 17.546 1.00 11.74 C +ATOM 256 C SER A 33 3.030 -4.779 17.992 1.00 10.91 C +ATOM 257 O SER A 33 2.492 -4.502 19.034 1.00 14.63 O +ATOM 258 CB SER A 33 4.149 -6.968 18.338 1.00 13.53 C +ATOM 259 OG SER A 33 5.395 -6.446 18.097 1.00 16.39 O +ATOM 260 N SER A 34 3.568 -3.859 17.215 1.00 10.32 N +ATOM 261 CA SER A 34 3.602 -2.449 17.595 1.00 11.51 C +ATOM 262 C SER A 34 3.822 -1.635 16.352 1.00 11.13 C +ATOM 263 O SER A 34 4.339 -2.120 15.338 1.00 12.36 O +ATOM 264 CB SER A 34 4.761 -2.236 18.595 1.00 13.97 C +ATOM 265 OG SER A 34 4.554 -0.973 19.181 1.00 22.18 O +ATOM 266 N GLY A 35 3.446 -0.360 16.371 1.00 11.56 N +ATOM 267 CA GLY A 35 3.837 0.540 15.313 1.00 11.69 C +ATOM 268 C GLY A 35 3.599 1.968 15.744 1.00 10.34 C +ATOM 269 O GLY A 35 2.943 2.228 16.745 1.00 12.37 O +ATOM 270 N TYR A 36 4.116 2.894 14.963 1.00 9.92 N +ATOM 271 CA TYR A 36 3.973 4.303 15.253 1.00 9.32 C +ATOM 272 C TYR A 36 4.144 5.072 13.943 1.00 8.75 C +ATOM 273 O TYR A 36 4.603 4.573 12.935 1.00 9.48 O +ATOM 274 CB TYR A 36 4.950 4.777 16.283 1.00 10.26 C +ATOM 275 CG TYR A 36 6.386 4.955 15.865 1.00 10.23 C +ATOM 276 CD1 TYR A 36 7.192 3.857 15.613 1.00 12.54 C +ATOM 277 CD2 TYR A 36 6.962 6.201 15.683 1.00 10.98 C +ATOM 278 CE1 TYR A 36 8.517 4.028 15.223 1.00 14.38 C +ATOM 279 CE2 TYR A 36 8.244 6.376 15.294 1.00 11.50 C +ATOM 280 CZ TYR A 36 9.019 5.277 15.062 1.00 11.59 C +ATOM 281 OH TYR A 36 10.326 5.441 14.662 1.00 14.71 O +ATOM 282 N CYS A 37 3.685 6.320 14.002 1.00 9.21 N +ATOM 283 CA CYS A 37 3.862 7.243 12.860 1.00 8.69 C +ATOM 284 C CYS A 37 5.253 7.859 12.925 1.00 8.68 C +ATOM 285 O CYS A 37 5.506 8.829 13.619 1.00 10.27 O +ATOM 286 CB CYS A 37 2.753 8.293 12.892 1.00 9.52 C +ATOM 287 SG CYS A 37 2.866 9.520 11.578 1.00 11.30 S +ATOM 288 N ALA A 38 6.149 7.254 12.147 1.00 9.10 N +ATOM 289 CA ALA A 38 7.482 7.735 11.948 1.00 9.33 C +ATOM 290 C ALA A 38 7.402 8.777 10.823 1.00 9.56 C +ATOM 291 O ALA A 38 7.798 8.543 9.703 1.00 10.64 O +ATOM 292 CB ALA A 38 8.425 6.584 11.600 1.00 10.59 C +ATOM 293 N TRP A 39 6.798 9.911 11.179 1.00 10.78 N +ATOM 294 CA TRP A 39 6.253 10.894 10.255 1.00 10.52 C +ATOM 295 C TRP A 39 7.206 11.157 9.101 1.00 10.06 C +ATOM 296 O TRP A 39 8.375 11.494 9.353 1.00 11.96 O +ATOM 297 CB TRP A 39 6.015 12.144 11.049 1.00 11.43 C +ATOM 298 CG TRP A 39 5.240 13.233 10.414 1.00 12.20 C +ATOM 299 CD1 TRP A 39 3.884 13.414 10.497 1.00 13.79 C +ATOM 300 CD2 TRP A 39 5.725 14.314 9.619 1.00 14.20 C +ATOM 301 NE1 TRP A 39 3.478 14.512 9.804 1.00 17.55 N +ATOM 302 CE2 TRP A 39 4.613 15.089 9.261 1.00 16.36 C +ATOM 303 CE3 TRP A 39 6.999 14.670 9.192 1.00 16.14 C +ATOM 304 CZ2 TRP A 39 4.726 16.224 8.487 1.00 20.30 C +ATOM 305 CZ3 TRP A 39 7.112 15.810 8.423 1.00 20.95 C +ATOM 306 CH2 TRP A 39 5.986 16.549 8.088 1.00 22.61 C +ATOM 307 N PRO A 40 6.773 11.013 7.869 1.00 10.59 N +ATOM 308 CA PRO A 40 5.394 10.893 7.412 1.00 12.17 C +ATOM 309 C PRO A 40 4.817 9.508 7.212 1.00 9.99 C +ATOM 310 O PRO A 40 3.768 9.433 6.610 1.00 11.85 O +ATOM 311 CB PRO A 40 5.517 11.592 6.038 1.00 18.37 C +ATOM 312 CG PRO A 40 6.823 11.117 5.553 1.00 20.65 C +ATOM 313 CD PRO A 40 7.722 11.197 6.733 1.00 14.44 C +ATOM 314 N ALA A 41 5.465 8.459 7.703 1.00 9.76 N +ATOM 315 CA ALA A 41 5.060 7.109 7.335 1.00 9.55 C +ATOM 316 C ALA A 41 4.990 6.179 8.541 1.00 8.58 C +ATOM 317 O ALA A 41 5.650 6.338 9.526 1.00 10.15 O +ATOM 318 CB ALA A 41 6.092 6.522 6.332 1.00 13.82 C +ATOM 319 N CYS A 42 4.154 5.149 8.381 1.00 9.31 N +ATOM 320 CA CYS A 42 4.009 4.152 9.430 1.00 9.14 C +ATOM 321 C CYS A 42 5.180 3.202 9.465 1.00 9.16 C +ATOM 322 O CYS A 42 5.580 2.643 8.443 1.00 11.12 O +ATOM 323 CB CYS A 42 2.738 3.338 9.194 1.00 9.95 C +ATOM 324 SG CYS A 42 1.173 4.205 9.393 1.00 10.66 S +ATOM 325 N TYR A 43 5.680 2.953 10.701 1.00 8.93 N +ATOM 326 CA TYR A 43 6.753 2.036 10.948 1.00 8.72 C +ATOM 327 C TYR A 43 6.259 0.974 11.915 1.00 8.80 C +ATOM 328 O TYR A 43 5.639 1.298 12.938 1.00 10.66 O +ATOM 329 CB TYR A 43 7.957 2.766 11.501 1.00 10.60 C +ATOM 330 CG TYR A 43 9.219 1.949 11.598 1.00 10.00 C +ATOM 331 CD1 TYR A 43 9.538 1.213 12.700 1.00 11.67 C +ATOM 332 CD2 TYR A 43 10.111 1.947 10.522 1.00 11.92 C +ATOM 333 CE1 TYR A 43 10.713 0.464 12.788 1.00 12.82 C +ATOM 334 CE2 TYR A 43 11.272 1.237 10.595 1.00 13.09 C +ATOM 335 CZ TYR A 43 11.561 0.498 11.715 1.00 12.87 C +ATOM 336 OH TYR A 43 12.757 -0.201 11.694 1.00 16.79 O +ATOM 337 N CYS A 44 6.568 -0.280 11.666 1.00 8.39 N +ATOM 338 CA CYS A 44 6.110 -1.396 12.468 1.00 8.98 C +ATOM 339 C CYS A 44 7.247 -2.157 13.075 1.00 9.15 C +ATOM 340 O CYS A 44 8.324 -2.303 12.500 1.00 10.58 O +ATOM 341 CB CYS A 44 5.337 -2.377 11.599 1.00 10.89 C +ATOM 342 SG CYS A 44 3.990 -1.749 10.661 1.00 11.44 S +ATOM 343 N TYR A 45 6.976 -2.718 14.241 1.00 9.80 N +ATOM 344 CA TYR A 45 7.809 -3.705 14.918 1.00 9.98 C +ATOM 345 C TYR A 45 7.069 -5.053 14.997 1.00 9.93 C +ATOM 346 O TYR A 45 5.846 -5.085 15.011 1.00 10.79 O +ATOM 347 CB ATYR A 45 8.201 -3.326 16.333 0.50 11.48 C +ATOM 348 CG ATYR A 45 8.665 -1.918 16.573 0.50 11.96 C +ATOM 349 CD1ATYR A 45 10.028 -1.646 16.691 0.50 15.17 C +ATOM 350 CD2ATYR A 45 7.773 -0.855 16.674 0.50 14.65 C +ATOM 351 CE1ATYR A 45 10.459 -0.344 16.907 0.50 16.68 C +ATOM 352 CE2ATYR A 45 8.181 0.434 16.896 0.50 17.03 C +ATOM 353 CZ ATYR A 45 9.542 0.676 17.014 0.50 18.00 C +ATOM 354 OH ATYR A 45 9.912 1.987 17.230 0.50 22.69 O +ATOM 355 CB BTYR A 45 8.148 -3.271 16.342 0.50 11.63 C +ATOM 356 CG BTYR A 45 8.998 -2.025 16.376 0.50 13.14 C +ATOM 357 CD1BTYR A 45 10.383 -2.149 16.351 0.50 16.34 C +ATOM 358 CD2BTYR A 45 8.443 -0.745 16.421 0.50 12.80 C +ATOM 359 CE1BTYR A 45 11.200 -1.021 16.379 0.50 18.46 C +ATOM 360 CE2BTYR A 45 9.261 0.360 16.451 0.50 16.55 C +ATOM 361 CZ BTYR A 45 10.629 0.226 16.428 0.50 17.32 C +ATOM 362 OH BTYR A 45 11.433 1.348 16.448 0.50 23.83 O +ATOM 363 N GLY A 46 7.830 -6.135 15.040 1.00 10.09 N +ATOM 364 CA GLY A 46 7.226 -7.418 15.311 1.00 10.57 C +ATOM 365 C GLY A 46 6.434 -7.981 14.166 1.00 9.99 C +ATOM 366 O GLY A 46 5.538 -8.789 14.367 1.00 11.31 O +ATOM 367 N LEU A 47 6.765 -7.628 12.931 1.00 10.15 N +ATOM 368 CA LEU A 47 6.128 -8.241 11.782 1.00 9.63 C +ATOM 369 C LEU A 47 6.705 -9.650 11.591 1.00 10.29 C +ATOM 370 O LEU A 47 7.909 -9.849 11.707 1.00 11.36 O +ATOM 371 CB LEU A 47 6.410 -7.453 10.500 1.00 11.03 C +ATOM 372 CG LEU A 47 5.814 -6.038 10.458 1.00 11.45 C +ATOM 373 CD1 LEU A 47 6.464 -5.237 9.343 1.00 14.05 C +ATOM 374 CD2 LEU A 47 4.309 -6.101 10.347 1.00 14.69 C +ATOM 375 N PRO A 48 5.884 -10.609 11.190 1.00 10.85 N +ATOM 376 CA PRO A 48 6.394 -11.898 10.719 1.00 11.10 C +ATOM 377 C PRO A 48 7.244 -11.700 9.495 1.00 10.71 C +ATOM 378 O PRO A 48 7.187 -10.747 8.749 1.00 12.02 O +ATOM 379 CB PRO A 48 5.125 -12.691 10.392 1.00 14.71 C +ATOM 380 CG PRO A 48 4.010 -11.989 11.046 1.00 19.14 C +ATOM 381 CD PRO A 48 4.430 -10.545 11.186 1.00 12.29 C +ATOM 382 N ASN A 49 8.026 -12.780 9.271 1.00 12.38 N +ATOM 383 CA ASN A 49 9.082 -12.679 8.243 1.00 13.19 C +ATOM 384 C ASN A 49 8.538 -12.666 6.858 1.00 11.98 C +ATOM 385 O ASN A 49 9.207 -12.249 5.900 1.00 15.04 O +ATOM 386 CB ASN A 49 10.055 -13.835 8.431 1.00 16.08 C +ATOM 387 CG ASN A 49 11.042 -13.575 9.549 1.00 23.23 C +ATOM 388 OD1 ASN A 49 11.274 -12.397 9.870 1.00 28.97 O +ATOM 389 ND2 ASN A 49 11.598 -14.605 10.139 1.00 33.51 N +ATOM 390 N TRP A 50 7.290 -13.091 6.623 1.00 11.91 N +ATOM 391 CA TRP A 50 6.673 -13.098 5.329 1.00 12.51 C +ATOM 392 C TRP A 50 6.150 -11.740 4.894 1.00 12.43 C +ATOM 393 O TRP A 50 5.760 -11.603 3.739 1.00 16.21 O +ATOM 394 CB TRP A 50 5.553 -14.122 5.268 1.00 14.51 C +ATOM 395 CG TRP A 50 4.414 -13.923 6.237 1.00 13.61 C +ATOM 396 CD1 TRP A 50 3.396 -13.020 6.182 1.00 16.56 C +ATOM 397 CD2 TRP A 50 4.204 -14.701 7.414 1.00 14.25 C +ATOM 398 NE1 TRP A 50 2.581 -13.192 7.249 1.00 17.40 N +ATOM 399 CE2 TRP A 50 3.048 -14.219 8.024 1.00 15.85 C +ATOM 400 CE3 TRP A 50 4.852 -15.755 8.024 1.00 16.23 C +ATOM 401 CZ2 TRP A 50 2.525 -14.722 9.186 1.00 18.88 C +ATOM 402 CZ3 TRP A 50 4.357 -16.282 9.191 1.00 17.78 C +ATOM 403 CH2 TRP A 50 3.204 -15.762 9.761 1.00 19.53 C +ATOM 404 N VAL A 51 6.128 -10.756 5.760 1.00 12.15 N +ATOM 405 CA VAL A 51 5.590 -9.460 5.396 1.00 11.84 C +ATOM 406 C VAL A 51 6.605 -8.648 4.605 1.00 13.26 C +ATOM 407 O VAL A 51 7.734 -8.499 5.013 1.00 15.62 O +ATOM 408 CB VAL A 51 5.130 -8.673 6.648 1.00 13.30 C +ATOM 409 CG1 VAL A 51 4.603 -7.293 6.213 1.00 16.54 C +ATOM 410 CG2 VAL A 51 4.081 -9.460 7.398 1.00 17.52 C +ATOM 411 N LYS A 52 6.243 -8.104 3.478 1.00 13.81 N +ATOM 412 CA LYS A 52 7.100 -7.249 2.678 1.00 15.79 C +ATOM 413 C LYS A 52 7.119 -5.833 3.224 1.00 17.93 C +ATOM 414 O LYS A 52 6.067 -5.240 3.523 1.00 23.91 O +ATOM 415 CB LYS A 52 6.481 -7.241 1.261 1.00 23.83 C +ATOM 416 CG LYS A 52 5.065 -6.645 1.329 1.00 31.58 C +ATOM 417 CD LYS A 52 4.501 -5.933 0.116 1.00 31.58 C +ATOM 418 CE LYS A 52 3.560 -4.800 0.499 1.00 31.58 C +ATOM 419 NZ LYS A 52 2.149 -4.980 0.068 1.00 31.58 N +ATOM 420 N VAL A 53 8.318 -5.263 3.402 1.00 16.29 N +ATOM 421 CA VAL A 53 8.408 -3.897 3.883 1.00 15.60 C +ATOM 422 C VAL A 53 9.140 -3.056 2.833 1.00 14.30 C +ATOM 423 O VAL A 53 9.780 -3.618 1.920 1.00 17.02 O +ATOM 424 CB VAL A 53 9.117 -3.776 5.257 1.00 16.47 C +ATOM 425 CG1 VAL A 53 8.244 -4.415 6.315 1.00 20.03 C +ATOM 426 CG2 VAL A 53 10.524 -4.349 5.230 1.00 18.81 C +ATOM 427 N TRP A 54 9.053 -1.757 2.928 1.00 14.40 N +ATOM 428 CA TRP A 54 9.717 -0.819 2.013 1.00 13.54 C +ATOM 429 C TRP A 54 11.224 -1.022 2.035 1.00 13.49 C +ATOM 430 O TRP A 54 11.840 -1.247 3.085 1.00 15.77 O +ATOM 431 CB ATRP A 54 9.167 0.558 2.290 0.50 15.00 C +ATOM 432 CG ATRP A 54 9.564 1.541 1.227 0.50 11.77 C +ATOM 433 CD1ATRP A 54 8.980 1.817 0.030 0.50 13.25 C +ATOM 434 CD2ATRP A 54 10.711 2.404 1.323 0.50 12.75 C +ATOM 435 NE1ATRP A 54 9.690 2.810 -0.639 0.50 13.78 N +ATOM 436 CE2ATRP A 54 10.751 3.179 0.145 0.50 13.71 C +ATOM 437 CE3ATRP A 54 11.692 2.586 2.303 0.50 15.16 C +ATOM 438 CZ2ATRP A 54 11.767 4.124 -0.050 0.50 16.97 C +ATOM 439 CZ3ATRP A 54 12.692 3.524 2.106 0.50 16.29 C +ATOM 440 CH2ATRP A 54 12.701 4.265 0.937 0.50 17.60 C +ATOM 441 CB BTRP A 54 9.527 0.606 2.534 0.50 17.12 C +ATOM 442 CG BTRP A 54 10.532 1.688 2.197 0.50 16.03 C +ATOM 443 CD1BTRP A 54 11.708 2.137 2.763 0.50 17.52 C +ATOM 444 CD2BTRP A 54 10.355 2.525 1.051 0.50 14.16 C +ATOM 445 NE1BTRP A 54 12.257 3.191 2.041 0.50 17.11 N +ATOM 446 CE2BTRP A 54 11.426 3.432 0.995 0.50 14.88 C +ATOM 447 CE3BTRP A 54 9.345 2.582 0.063 0.50 15.40 C +ATOM 448 CZ2BTRP A 54 11.548 4.397 -0.010 0.50 15.34 C +ATOM 449 CZ3BTRP A 54 9.461 3.528 -0.927 0.50 17.34 C +ATOM 450 CH2BTRP A 54 10.552 4.412 -0.946 0.50 17.53 C +ATOM 451 N ASP A 55 11.785 -0.858 0.818 1.00 13.44 N +ATOM 452 CA ASP A 55 13.230 -0.907 0.590 1.00 15.26 C +ATOM 453 C ASP A 55 13.580 0.230 -0.363 1.00 13.87 C +ATOM 454 O ASP A 55 13.046 0.293 -1.477 1.00 14.89 O +ATOM 455 CB ASP A 55 13.613 -2.262 0.017 1.00 20.98 C +ATOM 456 CG ASP A 55 15.040 -2.320 -0.479 1.00 25.55 C +ATOM 457 OD1 ASP A 55 15.911 -2.100 0.375 1.00 43.51 O +ATOM 458 OD2 ASP A 55 15.257 -2.540 -1.702 1.00 36.85 O +ATOM 459 N ARG A 56 14.483 1.137 0.051 1.00 14.14 N +ATOM 460 CA ARG A 56 14.793 2.263 -0.809 1.00 14.93 C +ATOM 461 C ARG A 56 15.436 1.796 -2.119 1.00 13.42 C +ATOM 462 O ARG A 56 15.149 2.369 -3.172 1.00 14.36 O +ATOM 463 CB ARG A 56 15.769 3.218 -0.108 1.00 17.50 C +ATOM 464 CG ARG A 56 16.201 4.380 -0.957 1.00 21.11 C +ATOM 465 CD ARG A 56 16.710 5.571 -0.196 1.00 20.67 C +ATOM 466 NE ARG A 56 15.552 6.230 0.410 1.00 24.97 N +ATOM 467 CZ ARG A 56 14.712 7.010 -0.274 1.00 28.34 C +ATOM 468 NH1 ARG A 56 14.896 7.263 -1.582 1.00 25.81 N +ATOM 469 NH2 ARG A 56 13.696 7.527 0.424 1.00 29.55 N +ATOM 470 N ALA A 57 16.287 0.768 -2.079 1.00 14.34 N +ATOM 471 CA ALA A 57 16.991 0.394 -3.282 1.00 15.62 C +ATOM 472 C ALA A 57 16.077 0.102 -4.445 1.00 14.25 C +ATOM 473 O ALA A 57 16.333 0.496 -5.587 1.00 17.31 O +ATOM 474 CB ALA A 57 17.857 -0.834 -2.982 1.00 19.48 C +ATOM 475 N THR A 58 14.990 -0.620 -4.143 1.00 14.39 N +ATOM 476 CA THR A 58 14.112 -1.128 -5.138 1.00 15.54 C +ATOM 477 C THR A 58 12.817 -0.348 -5.226 1.00 15.45 C +ATOM 478 O THR A 58 11.855 -0.767 -5.898 1.00 19.91 O +ATOM 479 CB THR A 58 13.792 -2.628 -4.958 1.00 18.34 C +ATOM 480 OG1 THR A 58 13.230 -2.807 -3.662 1.00 21.69 O +ATOM 481 CG2 THR A 58 15.069 -3.447 -5.014 1.00 24.76 C +ATOM 482 N ASN A 59 12.787 0.813 -4.625 1.00 14.44 N +ATOM 483 CA ASN A 59 11.499 1.466 -4.580 1.00 16.92 C +ATOM 484 C ASN A 59 11.005 1.899 -5.944 1.00 17.09 C +ATOM 485 O ASN A 59 11.737 2.277 -6.860 1.00 18.28 O +ATOM 486 CB AASN A 59 11.296 2.463 -3.471 0.50 14.94 C +ATOM 487 CG AASN A 59 11.656 3.806 -4.091 0.50 16.06 C +ATOM 488 OD1AASN A 59 10.730 4.421 -4.619 0.50 17.46 O +ATOM 489 ND2AASN A 59 12.925 4.078 -4.040 0.50 14.95 N +ATOM 490 CB BASN A 59 11.930 2.837 -3.946 0.50 14.48 C +ATOM 491 CG BASN A 59 11.030 4.014 -3.946 0.50 16.08 C +ATOM 492 OD1BASN A 59 9.908 3.904 -3.483 0.50 15.05 O +ATOM 493 ND2BASN A 59 11.396 5.207 -4.408 0.50 20.66 N +ATOM 494 N LYS A 60 9.635 1.774 -6.023 1.00 17.50 N +ATOM 495 CA LYS A 60 8.974 2.165 -7.260 1.00 19.60 C +ATOM 496 C LYS A 60 7.956 3.274 -6.971 1.00 20.61 C +ATOM 497 O LYS A 60 7.256 3.695 -7.917 1.00 29.87 O +ATOM 498 CB LYS A 60 8.243 0.897 -7.885 1.00 23.51 C +ATOM 499 CG LYS A 60 9.194 -0.157 -8.496 1.00 25.72 C +ATOM 500 CD LYS A 60 8.500 -1.186 -9.442 1.00 35.36 C +ATOM 501 CE LYS A 60 9.499 -1.685 -10.566 1.00 43.09 C +ATOM 502 NZ LYS A 60 9.246 -1.020 -11.955 1.00 48.78 N +ATOM 503 N CYS A 61 8.066 3.957 -5.878 1.00 21.14 N +ATOM 504 CA CYS A 61 7.187 5.038 -5.551 1.00 23.01 C +ATOM 505 C CYS A 61 7.631 6.267 -6.342 1.00 29.56 C +ATOM 506 CB CYS A 61 7.225 5.318 -4.046 1.00 19.54 C +ATOM 507 SG CYS A 61 6.011 6.529 -3.510 1.00 23.54 S +ATOM 508 O ACYS A 61 8.609 6.870 -5.911 0.50 40.29 O +ATOM 509 O BCYS A 61 6.765 7.030 -6.775 0.50 49.88 O TER -HETATM 510 O1 PO4 A 201 14.206 -11.948 13.744 0.00 16.36 O -HETATM 511 O2 PO4 A 201 14.027 -9.810 12.723 0.00 20.34 O -HETATM 512 O3 PO4 A 201 12.056 -10.874 13.529 0.00 12.29 O -HETATM 513 O4 PO4 A 201 13.214 -11.691 11.619 0.00 22.36 O -HETATM 514 P PO4 A 201 13.372 -11.074 12.958 0.00 12.36 P -HETATM 515 O1 PO4 A 202 15.011 5.922 2.855 0.00 48.01 O -HETATM 516 O2 PO4 A 202 12.822 6.769 2.723 0.00 39.64 O -HETATM 517 O3 PO4 A 202 13.664 6.113 4.789 0.00 36.32 O -HETATM 518 O4 PO4 A 202 14.495 8.017 3.725 0.00 44.62 O -HETATM 519 P PO4 A 202 13.984 6.686 3.537 0.00 31.76 P +HETATM 510 O1 PO4 A 201 14.545 -11.864 13.220 0.00 16.36 O +HETATM 511 O2 PO4 A 201 14.195 -9.737 12.234 0.00 20.34 O +HETATM 512 O3 PO4 A 201 12.329 -10.827 13.234 0.00 12.29 O +HETATM 513 O4 PO4 A 201 13.299 -11.628 11.208 0.00 22.36 O +HETATM 514 P PO4 A 201 13.573 -11.012 12.530 0.00 12.36 P +HETATM 515 O1 PO4 A 202 15.260 5.369 3.185 0.00 48.01 O +HETATM 516 O2 PO4 A 202 13.182 6.370 2.943 0.00 39.64 O +HETATM 517 O3 PO4 A 202 13.854 5.639 5.045 0.00 36.32 O +HETATM 518 O4 PO4 A 202 14.877 7.485 4.056 0.00 44.62 O +HETATM 519 P PO4 A 202 14.293 6.198 3.821 0.00 31.76 P libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/mr_model_preparation/tst_mr_model_preparation.py" [OK] 3.9s Time: 3.93 Return code: 0 OKs: 1 Standard out: OK libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculptor_new/tst_sculptor_new.py" [FAIL] 2.0s Time: 2.00 Return code: 1 OKs: 0 Standard out: REMARK PHASER REVISION 2.8.3 svn: git:7506 SHA-1:7cf6076 master REMARK PHASER REVISION 2.8.3 svn:8470 git:7492 SHA-1:677477642 master --- +++ @@ -371,12 +371,12 @@ ATOM 370 O ASN A 64 22.280 9.519 9.865 1.00 31.31 O ATOM 371 CB ASN A 64 22.248 12.076 11.962 1.00 29.41 C ATOM 372 CG ASN A 64 23.177 12.824 12.899 1.00 28.56 C -ATOM 373 N MSE A 65 20.437 9.764 11.131 1.00 29.48 N -ATOM 374 CA MSE A 65 19.551 9.179 10.143 1.00 29.89 C -ATOM 375 C MSE A 65 19.557 10.050 8.876 1.00 33.89 C -ATOM 376 O MSE A 65 19.446 9.542 7.757 1.00 27.34 O -ATOM 377 CB MSE A 65 18.128 9.056 10.732 1.00 30.53 C -ATOM 378 CG MSE A 65 17.127 8.658 9.650 1.00 31.82 C +ATOM 373 N MET A 65 20.437 9.764 11.131 1.00 29.48 N +ATOM 374 CA MET A 65 19.551 9.179 10.143 1.00 29.89 C +ATOM 375 C MET A 65 19.557 10.050 8.876 1.00 33.89 C +ATOM 376 O MET A 65 19.446 9.542 7.757 1.00 27.34 O +ATOM 377 CB MET A 65 18.128 9.056 10.732 1.00 30.53 C +ATOM 378 CG MET A 65 17.127 8.658 9.650 1.00 31.82 C ATOM 379 N SER A 66 19.702 11.360 9.061 1.00 31.75 N ATOM 380 CA SER A 66 19.737 12.275 7.931 1.00 33.12 C ATOM 381 C SER A 66 20.976 12.057 7.075 1.00 33.59 C @@ -550,12 +550,12 @@ ATOM 549 C SER A 92 9.508 4.211 11.030 1.00 44.16 C ATOM 550 O SER A 92 10.659 3.805 10.869 1.00 41.33 O ATOM 551 CB SER A 92 8.923 3.220 13.257 1.00 44.01 C -ATOM 552 N MSE A 93 9.067 5.367 10.543 1.00 41.10 N -ATOM 553 CA MSE A 93 9.928 6.282 9.812 1.00 42.05 C -ATOM 554 C MSE A 93 10.641 7.133 10.860 1.00 42.27 C -ATOM 555 O MSE A 93 10.039 7.996 11.494 1.00 42.84 O -ATOM 556 CB MSE A 93 9.092 7.176 8.871 1.00 43.63 C -ATOM 557 CG MSE A 93 8.336 6.293 7.869 1.00 45.08 C +ATOM 552 N MET A 93 9.067 5.367 10.543 1.00 41.10 N +ATOM 553 CA MET A 93 9.928 6.282 9.812 1.00 42.05 C +ATOM 554 C MET A 93 10.641 7.133 10.860 1.00 42.27 C +ATOM 555 O MET A 93 10.039 7.996 11.494 1.00 42.84 O +ATOM 556 CB MET A 93 9.092 7.176 8.871 1.00 43.63 C +ATOM 557 CG MET A 93 9.994 8.170 8.151 1.00 43.28 C ATOM 558 N VAL A 94 11.945 6.899 11.048 1.00 41.98 N ATOM 559 CA VAL A 94 12.745 7.633 12.030 1.00 40.21 C ATOM 560 C VAL A 94 13.031 9.095 11.716 1.00 39.35 C @@ -704,12 +704,12 @@ ATOM 703 CE2 TYR A 115 17.990 -8.266 8.301 1.00 28.14 C ATOM 704 CZ TYR A 115 18.359 -8.794 9.544 1.00 24.12 C ATOM 705 OH TYR A 115 19.059 -9.959 9.607 1.00 31.68 O -ATOM 706 N MSE A 116 16.595 -2.053 7.885 1.00 28.30 N -ATOM 707 CA MSE A 116 15.938 -0.861 7.340 1.00 28.05 C -ATOM 708 C MSE A 116 15.452 -1.134 5.914 1.00 31.77 C -ATOM 709 O MSE A 116 16.188 -1.680 5.079 1.00 29.13 O -ATOM 710 CB MSE A 116 16.918 0.307 7.317 1.00 27.98 C -ATOM 711 CG MSE A 116 17.379 0.716 8.719 1.00 31.58 C +ATOM 706 N MET A 116 16.595 -2.053 7.885 1.00 28.30 N +ATOM 707 CA MET A 116 15.938 -0.861 7.340 1.00 28.05 C +ATOM 708 C MET A 116 15.452 -1.134 5.914 1.00 31.77 C +ATOM 709 O MET A 116 16.188 -1.680 5.079 1.00 29.13 O +ATOM 710 CB MET A 116 16.918 0.307 7.317 1.00 27.98 C +ATOM 711 CG MET A 116 16.324 1.564 6.682 1.00 29.83 C ATOM 712 N VAL A 117 14.189 -0.809 5.729 1.00 29.85 N ATOM 713 CA VAL A 117 13.565 -0.975 4.434 1.00 32.76 C ATOM 714 C VAL A 117 13.435 0.442 3.913 1.00 34.74 C libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/phenix_interface/test_phenix_interface.py" [FAIL] 1.8s Time: 1.79 Return code: 1 OKs: 0 libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sceds/tst_sceds.py" [OK] 4.6s Time: 4.59 Return code: 0 OKs: 1 Standard out: OK libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculpt_ensembler/tst_sculpt_ensemble.py" [FAIL] 4.2s Time: 4.16 Return code: 1 OKs: 0 Standard out: REMARK PHASER REVISION 2.8.3 svn:8470 git:7492 SHA-1:677477642 master REMARK PHASER REVISION 2.8.3 svn: git:7506 SHA-1:7cf6076 master In model 1: --- /home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculpt_ensembler/reference.pdb +++ sculpt_ensemble_merged.pdb @@ -173,12 +173,12 @@ ATOM 173 CA GLY A 29 -21.870 76.612 63.778 1.00 15.94 C ATOM 174 C GLY A 29 -21.040 75.485 64.393 1.00 15.68 C ATOM 175 O GLY A 29 -20.733 75.506 65.584 1.00 16.08 O -ATOM 176 N MSE A 30 -20.665 74.509 63.573 1.00 15.77 N -ATOM 177 CA MSE A 30 -19.907 73.358 64.054 1.00 15.52 C -ATOM 178 C MSE A 30 -18.487 73.338 63.502 1.00 15.81 C -ATOM 179 O MSE A 30 -18.229 73.866 62.425 1.00 15.46 O -ATOM 180 CB MSE A 30 -20.662 72.078 63.666 1.00 14.88 C -ATOM 181 CG MSE A 30 -22.067 72.077 64.223 1.00 14.26 C +ATOM 176 N MET A 30 -20.665 74.509 63.573 1.00 15.77 N +ATOM 177 CA MET A 30 -19.907 73.358 64.054 1.00 15.52 C +ATOM 178 C MET A 30 -18.487 73.338 63.502 1.00 15.81 C +ATOM 179 O MET A 30 -18.229 73.866 62.425 1.00 15.46 O +ATOM 180 CB MET A 30 -20.662 72.078 63.666 1.00 14.88 C +ATOM 181 CG MET A 30 -22.067 72.077 64.223 1.00 14.26 C ATOM 182 N HIS A 31 -17.566 72.736 64.249 1.00 14.73 N ATOM 183 CA HIS A 31 -16.174 72.654 63.809 1.00 16.61 C ATOM 184 C HIS A 31 -16.080 71.835 62.527 1.00 16.68 C @@ -373,12 +373,12 @@ ATOM 373 CA GLY A 70 -43.184 72.418 58.678 1.00 15.19 C ATOM 374 C GLY A 70 -42.603 72.359 60.089 1.00 13.87 C ATOM 375 O GLY A 70 -43.313 72.474 61.082 1.00 15.14 O -ATOM 376 N MSE A 71 -41.289 72.195 60.139 1.00 13.02 N -ATOM 377 CA MSE A 71 -40.518 72.096 61.372 1.00 12.19 C -ATOM 378 C MSE A 71 -40.441 73.405 62.162 1.00 12.05 C -ATOM 379 O MSE A 71 -40.069 74.443 61.616 1.00 13.95 O -ATOM 380 CB MSE A 71 -39.113 71.604 60.998 1.00 12.79 C -ATOM 381 CG MSE A 71 -38.063 71.604 62.084 1.00 12.35 C +ATOM 376 N MET A 71 -41.289 72.195 60.139 1.00 13.02 N +ATOM 377 CA MET A 71 -40.518 72.096 61.372 1.00 12.19 C +ATOM 378 C MET A 71 -40.441 73.405 62.162 1.00 12.05 C +ATOM 379 O MET A 71 -40.069 74.443 61.616 1.00 13.95 O +ATOM 380 CB MET A 71 -39.113 71.604 60.998 1.00 12.79 C +ATOM 381 CG MET A 71 -38.063 71.604 62.084 1.00 12.35 C ATOM 382 N ARG A 72 -40.803 73.336 63.443 1.00 12.85 N ATOM 383 CA ARG A 72 -40.748 74.477 64.366 1.00 13.99 C ATOM 384 C ARG A 72 -40.080 73.984 65.646 1.00 14.03 C @@ -621,12 +621,12 @@ ATOM 621 O THR A 110 -18.470 71.605 71.630 1.00 15.19 O ATOM 622 CB THR A 110 -18.391 69.810 74.047 1.00 14.32 C ATOM 623 CG2 THR A 110 -17.011 70.056 74.627 1.00 16.41 C -ATOM 624 N MSE A 111 -18.168 73.182 73.216 1.00 15.82 N -ATOM 625 CA MSE A 111 -17.594 74.178 72.309 1.00 16.04 C -ATOM 626 C MSE A 111 -16.093 74.389 72.408 1.00 16.03 C -ATOM 627 O MSE A 111 -15.505 74.251 73.481 1.00 17.02 O -ATOM 628 CB MSE A 111 -18.268 75.528 72.556 1.00 15.80 C -ATOM 629 CG MSE A 111 -19.743 75.513 72.323 1.00 13.45 C +ATOM 624 N MET A 111 -18.168 73.182 73.216 1.00 15.82 N +ATOM 625 CA MET A 111 -17.594 74.178 72.309 1.00 16.04 C +ATOM 626 C MET A 111 -16.093 74.389 72.408 1.00 16.03 C +ATOM 627 O MET A 111 -15.505 74.251 73.481 1.00 17.02 O +ATOM 628 CB MET A 111 -18.268 75.528 72.556 1.00 15.80 C +ATOM 629 CG MET A 111 -19.743 75.513 72.323 1.00 13.45 C ATOM 630 N ARG A 112 -12.655 76.956 71.737 1.00 20.54 N ATOM 631 CA ARG A 112 -12.388 78.330 72.141 1.00 22.46 C ATOM 632 C ARG A 112 -13.021 79.412 71.262 1.00 22.18 C @@ -670,12 +670,12 @@ ATOM 670 CZ ARG A 118 -16.800 64.926 74.348 1.00 23.82 C ATOM 671 NH1 ARG A 118 -16.841 65.374 75.595 1.00 22.87 N ATOM 672 NH2 ARG A 118 -16.776 63.618 74.116 1.00 23.51 N -ATOM 673 N MSE A 119 -21.517 67.142 69.599 1.00 14.29 N -ATOM 674 CA MSE A 119 -22.959 67.251 69.749 1.00 13.36 C -ATOM 675 C MSE A 119 -23.545 65.867 70.006 1.00 13.66 C -ATOM 676 O MSE A 119 -23.414 64.967 69.176 1.00 15.07 O -ATOM 677 CB MSE A 119 -23.596 67.845 68.487 1.00 13.22 C -ATOM 678 CG MSE A 119 -25.111 67.982 68.594 1.00 13.29 C +ATOM 673 N MET A 119 -21.517 67.142 69.599 1.00 14.29 N +ATOM 674 CA MET A 119 -22.959 67.251 69.749 1.00 13.36 C +ATOM 675 C MET A 119 -23.545 65.867 70.006 1.00 13.66 C +ATOM 676 O MET A 119 -23.414 64.967 69.176 1.00 15.07 O +ATOM 677 CB MET A 119 -23.596 67.845 68.487 1.00 13.22 C +ATOM 678 CG MET A 119 -25.111 67.982 68.594 1.00 13.29 C ATOM 679 N GLU A 120 -24.180 65.698 71.160 1.00 13.04 N ATOM 680 CA GLU A 120 -24.811 64.428 71.516 1.00 11.91 C ATOM 681 C GLU A 120 -26.294 64.724 71.687 1.00 12.35 C libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/MRage/tst_MRage.py" [OK] 160.4s Time: 160.36 Return code: 0 OKs: 1 Standard out: OK libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/gyre_and_gimble/tst_gyre_gimble.py" [OK] 169.3s Time: 169.29 Return code: 0 OKs: 1 Standard out: OK ================================================================================ Tests finished. Elapsed time: 169.36s Distribution of test runtimes: 1.1s - 17.9s: 12 17.9s - 34.8s: 0 34.8s - 51.6s: 0 51.6s - 68.4s: 0 68.4s - 85.2s: 0 85.2s - 102.0s: 0 102.0s - 118.8s: 0 118.8s - 135.7s: 0 135.7s - 152.5s: 0 152.5s - 169.3s: 2 Warning: the following are 5 longest jobs: libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/gyre_and_gimble/tst_gyre_gimble.py": 169.3s libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/MRage/tst_MRage.py": 160.4s libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sceds/tst_sceds.py": 4.6s libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculpt_ensembler/tst_sculpt_ensemble.py": 4.2s libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/mr_model_preparation/tst_mr_model_preparation.py": 3.9s Please try to reduce overall runtime - consider splitting up these tests. Error: the following jobs returned non-zero exit codes or suspicious stderr output: libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/find_alt_orig_sym_mate/test_find_alt_orig_sym_mate.py" [FAIL] 1.6s Time: 1.60 Return code: 1 OKs: 0 libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/proq2_pdb_to_sculptor_error_file/tst_proq2_pdb_to_sculptor_error.py" [FAIL] 1.1s Time: 1.13 Return code: 1 OKs: 0 libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/nma_perturb/tst_nma_perturb.py" [FAIL] 3.7s Time: 3.73 Return code: 1 OKs: 0 libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculptor_new/tst_sculptor_new.py" [FAIL] 2.0s Time: 2.00 Return code: 1 OKs: 0 libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/phenix_interface/test_phenix_interface.py" [FAIL] 1.8s Time: 1.79 Return code: 1 OKs: 0 libtbx.python "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/additional_regressions/sculpt_ensembler/tst_sculpt_ensemble.py" [FAIL] 4.2s Time: 4.16 Return code: 1 OKs: 0 Please verify these tests manually. Summary: Tests run : 14 Failures : 6 Warnings (possible failures) : 0 Known Failures ( 0) : 0 Known Unstable ( 0) : 0 Stderr output (discouraged) : 7