USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 ASN : amide:sc= -0.28 K(o=-0.28,f=-3.5!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0284 F(o=-0.6,f=-0.028) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.328 5.227 -1.210 1.00 15.51 N ATOM 19 CA CYS A 3 3.087 6.302 -0.256 1.00 44.21 C ATOM 20 C CYS A 3 2.117 7.330 -0.830 1.00 4.42 C ATOM 21 O CYS A 3 2.140 7.622 -2.026 1.00 64.44 O ATOM 22 CB CYS A 3 4.404 6.982 0.122 1.00 43.41 C ATOM 23 SG CYS A 3 5.217 6.263 1.586 1.00 22.54 S ATOM 0 HA CYS A 3 2.641 5.867 0.639 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.087 6.924 -0.725 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.215 8.039 0.307 1.00 43.41 H new ATOM 28 N CYS A 4 1.264 7.877 0.030 1.00 45.42 N ATOM 29 CA CYS A 4 0.286 8.873 -0.389 1.00 72.31 C ATOM 30 C CYS A 4 0.201 10.012 0.625 1.00 52.41 C ATOM 31 O CYS A 4 0.117 11.181 0.253 1.00 52.24 O ATOM 32 CB CYS A 4 -1.089 8.226 -0.562 1.00 5.11 C ATOM 33 SG CYS A 4 -1.132 6.893 -1.803 1.00 11.23 S ATOM 0 H CYS A 4 1.231 7.646 1.023 1.00 45.42 H new ATOM 0 HA CYS A 4 0.610 9.284 -1.345 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.413 7.825 0.398 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.808 8.995 -0.845 1.00 5.11 H new ATOM 38 N ASN A 5 0.222 9.659 1.905 1.00 53.30 N ATOM 39 CA ASN A 5 0.146 10.650 2.973 1.00 41.42 C ATOM 40 C ASN A 5 1.443 11.449 3.065 1.00 41.32 C ATOM 41 O ASN A 5 2.509 11.002 2.643 1.00 32.22 O ATOM 42 CB ASN A 5 -0.142 9.968 4.311 1.00 24.43 C ATOM 43 CG ASN A 5 0.722 8.742 4.534 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.947 8.839 4.615 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.087 7.581 4.635 1.00 13.55 N ATOM 0 H ASN A 5 0.291 8.694 2.229 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.668 11.337 2.741 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.024 10.678 5.121 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.193 9.680 4.350 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.616 6.722 4.786 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.930 7.548 4.562 1.00 13.55 H new ATOM 52 N PRO A 6 1.352 12.661 3.633 1.00 63.24 N ATOM 53 CA PRO A 6 2.508 13.547 3.796 1.00 22.20 C ATOM 54 C PRO A 6 3.495 13.028 4.835 1.00 51.21 C ATOM 55 O PRO A 6 4.706 13.194 4.692 1.00 71.21 O ATOM 56 CB PRO A 6 1.882 14.863 4.264 1.00 50.30 C ATOM 57 CG PRO A 6 0.602 14.464 4.914 1.00 23.33 C ATOM 58 CD PRO A 6 0.114 13.259 4.159 1.00 53.11 C ATOM 0 HA PRO A 6 3.086 13.637 2.876 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.535 15.385 4.963 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.707 15.538 3.426 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.756 14.229 5.967 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.127 15.273 4.871 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.422 12.567 4.809 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.570 13.537 3.357 1.00 53.11 H new ATOM 66 N ALA A 7 2.970 12.397 5.881 1.00 72.43 N ATOM 67 CA ALA A 7 3.806 11.851 6.942 1.00 32.24 C ATOM 68 C ALA A 7 4.918 10.978 6.370 1.00 71.15 C ATOM 69 O ALA A 7 6.032 10.951 6.896 1.00 70.45 O ATOM 70 CB ALA A 7 2.960 11.055 7.924 1.00 22.10 C ATOM 0 H ALA A 7 1.969 12.252 6.016 1.00 72.43 H new ATOM 0 HA ALA A 7 4.269 12.684 7.471 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.598 10.653 8.711 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.205 11.706 8.365 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.470 10.235 7.400 1.00 22.10 H new ATOM 76 N CYS A 8 4.610 10.266 5.292 1.00 61.15 N ATOM 77 CA CYS A 8 5.583 9.391 4.650 1.00 74.04 C ATOM 78 C CYS A 8 6.863 10.152 4.317 1.00 74.24 C ATOM 79 O CYS A 8 7.967 9.647 4.516 1.00 71.41 O ATOM 80 CB CYS A 8 4.991 8.784 3.376 1.00 21.33 C ATOM 81 SG CYS A 8 6.181 7.821 2.388 1.00 12.45 S ATOM 0 H CYS A 8 3.694 10.278 4.844 1.00 61.15 H new ATOM 0 HA CYS A 8 5.829 8.589 5.346 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.155 8.139 3.648 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.587 9.586 2.758 1.00 21.33 H new ATOM 86 N GLY A 9 6.705 11.370 3.808 1.00 24.22 N ATOM 87 CA GLY A 9 7.856 12.181 3.455 1.00 23.44 C ATOM 88 C GLY A 9 7.466 13.463 2.747 1.00 15.53 C ATOM 89 O GLY A 9 6.307 13.882 2.767 1.00 0.00 O ATOM 0 H GLY A 9 5.801 11.810 3.634 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.416 12.424 4.358 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.521 11.603 2.813 1.00 23.44 H new ATOM 93 N PRO A 10 8.449 14.112 2.105 1.00 44.03 N ATOM 94 CA PRO A 10 8.227 15.365 1.376 1.00 2.51 C ATOM 95 C PRO A 10 7.402 15.160 0.110 1.00 23.34 C ATOM 96 O PRO A 10 6.641 16.038 -0.295 1.00 30.02 O ATOM 97 CB PRO A 10 9.643 15.825 1.023 1.00 42.53 C ATOM 98 CG PRO A 10 10.453 14.574 0.998 1.00 73.03 C ATOM 99 CD PRO A 10 9.852 13.672 2.040 1.00 22.30 C ATOM 0 HA PRO A 10 7.665 16.087 1.968 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.666 16.331 0.058 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.026 16.530 1.761 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.421 14.108 0.013 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.500 14.782 1.219 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.931 12.622 1.757 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.352 13.781 3.002 1.00 22.30 H new ATOM 107 N ASN A 11 7.557 13.995 -0.510 1.00 24.10 N ATOM 108 CA ASN A 11 6.826 13.676 -1.732 1.00 45.05 C ATOM 109 C ASN A 11 6.353 12.226 -1.719 1.00 25.03 C ATOM 110 O ASN A 11 7.100 11.322 -1.345 1.00 4.34 O ATOM 111 CB ASN A 11 7.705 13.927 -2.958 1.00 51.30 C ATOM 112 CG ASN A 11 7.090 13.382 -4.232 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.802 13.645 -4.427 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.764 12.731 -5.031 1.00 44.10 N flip ATOM 0 H ASN A 11 8.182 13.256 -0.187 1.00 24.10 H new ATOM 0 HA ASN A 11 5.952 14.325 -1.783 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.873 14.998 -3.068 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.680 13.466 -2.803 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.750 12.553 -4.840 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.336 12.370 -5.883 1.00 44.10 H new ATOM 121 N TYR A 12 5.109 12.011 -2.131 1.00 54.12 N ATOM 122 CA TYR A 12 4.536 10.671 -2.165 1.00 50.23 C ATOM 123 C TYR A 12 4.116 10.294 -3.583 1.00 73.04 C ATOM 124 O TYR A 12 4.235 9.140 -3.991 1.00 21.33 O ATOM 125 CB TYR A 12 3.331 10.584 -1.226 1.00 31.11 C ATOM 126 CG TYR A 12 2.601 11.896 -1.055 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.729 12.639 0.113 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.783 12.395 -2.062 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.062 13.839 0.274 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.114 13.594 -1.910 1.00 20.33 C ATOM 131 CZ TYR A 12 1.256 14.312 -0.741 1.00 21.22 C ATOM 132 OH TYR A 12 0.592 15.507 -0.585 1.00 64.34 O ATOM 0 H TYR A 12 4.478 12.748 -2.446 1.00 54.12 H new ATOM 0 HA TYR A 12 5.300 9.969 -1.832 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.635 9.838 -1.610 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.666 10.235 -0.250 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.361 12.272 0.909 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.669 11.836 -2.979 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.171 14.403 1.189 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.483 13.967 -2.703 1.00 20.33 H new ATOM 0 HH TYR A 12 0.068 15.698 -1.391 1.00 64.34 H new ATOM 142 N GLY A 13 3.625 11.279 -4.330 1.00 12.13 N ATOM 143 CA GLY A 13 3.197 11.033 -5.694 1.00 53.20 C ATOM 144 C GLY A 13 2.239 9.862 -5.798 1.00 31.21 C ATOM 145 O GLY A 13 2.452 8.944 -6.591 1.00 73.11 O ATOM 0 H GLY A 13 3.516 12.243 -4.014 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.716 11.928 -6.088 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.071 10.840 -6.317 1.00 53.20 H new ATOM 149 N CYS A 14 1.181 9.892 -4.995 1.00 53.11 N ATOM 150 CA CYS A 14 0.188 8.825 -4.997 1.00 43.41 C ATOM 151 C CYS A 14 -0.456 8.684 -6.374 1.00 34.45 C ATOM 152 O CYS A 14 -1.088 9.613 -6.874 1.00 72.32 O ATOM 153 CB CYS A 14 -0.889 9.099 -3.945 1.00 54.11 C ATOM 154 SG CYS A 14 -1.883 7.638 -3.501 1.00 10.54 S ATOM 0 H CYS A 14 0.989 10.645 -4.334 1.00 53.11 H new ATOM 0 HA CYS A 14 0.695 7.891 -4.754 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.412 9.488 -3.045 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.554 9.879 -4.316 1.00 54.11 H new ATOM 159 N GLY A 15 -0.289 7.513 -6.983 1.00 12.15 N ATOM 160 CA GLY A 15 -0.858 7.271 -8.295 1.00 44.01 C ATOM 161 C GLY A 15 -2.097 6.400 -8.238 1.00 44.13 C ATOM 162 O GLY A 15 -2.402 5.807 -7.202 1.00 32.54 O ATOM 0 H GLY A 15 0.231 6.728 -6.590 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.109 8.224 -8.760 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.111 6.794 -8.929 1.00 44.01 H new ATOM 166 N THR A 16 -2.817 6.324 -9.353 1.00 64.31 N ATOM 167 CA THR A 16 -4.032 5.522 -9.424 1.00 34.22 C ATOM 168 C THR A 16 -3.709 4.033 -9.418 1.00 22.24 C ATOM 169 O THR A 16 -4.315 3.259 -8.678 1.00 71.55 O ATOM 170 CB THR A 16 -4.850 5.853 -10.688 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.957 7.273 -10.844 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.240 5.240 -10.608 1.00 64.54 C ATOM 0 H THR A 16 -2.580 6.808 -10.219 1.00 64.31 H new ATOM 0 HA THR A 16 -4.624 5.766 -8.542 1.00 34.22 H new ATOM 0 HB THR A 16 -4.333 5.431 -11.550 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.476 7.475 -11.650 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.799 5.487 -11.511 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.155 4.157 -10.518 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.763 5.636 -9.738 1.00 64.54 H new ATOM 180 N SER A 17 -2.750 3.636 -10.249 1.00 34.15 N ATOM 181 CA SER A 17 -2.348 2.237 -10.340 1.00 12.03 C ATOM 182 C SER A 17 -1.888 1.714 -8.983 1.00 31.13 C ATOM 183 O SER A 17 -2.133 0.557 -8.635 1.00 33.03 O ATOM 184 CB SER A 17 -1.227 2.073 -11.369 1.00 33.33 C ATOM 185 OG SER A 17 -0.996 0.705 -11.657 1.00 13.43 O ATOM 0 H SER A 17 -2.237 4.263 -10.869 1.00 34.15 H new ATOM 0 HA SER A 17 -3.213 1.656 -10.659 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.490 2.602 -12.285 1.00 33.33 H new ATOM 0 HB3 SER A 17 -0.312 2.528 -10.990 1.00 33.33 H new ATOM 0 HG SER A 17 -0.277 0.627 -12.318 1.00 13.43 H new