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= -0.39 K(o=-0.39,f=-3.7!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0283 F(o=-0.61,f=-0.028) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00281 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0205 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.318 5.221 -1.204 1.00 15.51 N ATOM 19 CA CYS A 3 3.085 6.301 -0.253 1.00 44.21 C ATOM 20 C CYS A 3 2.117 7.332 -0.826 1.00 4.42 C ATOM 21 O CYS A 3 2.146 7.628 -2.021 1.00 64.44 O ATOM 22 CB CYS A 3 4.407 6.976 0.119 1.00 43.41 C ATOM 23 SG CYS A 3 5.220 6.263 1.585 1.00 22.54 S ATOM 0 HA CYS A 3 2.640 5.871 0.644 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.088 6.909 -0.729 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.224 8.036 0.298 1.00 43.41 H new ATOM 28 N CYS A 4 1.262 7.875 0.033 1.00 45.42 N ATOM 29 CA CYS A 4 0.285 8.873 -0.387 1.00 72.31 C ATOM 30 C CYS A 4 0.200 10.010 0.626 1.00 52.41 C ATOM 31 O CYS A 4 0.118 11.181 0.255 1.00 52.24 O ATOM 32 CB CYS A 4 -1.091 8.227 -0.562 1.00 5.11 C ATOM 33 SG CYS A 4 -1.133 6.891 -1.801 1.00 11.23 S ATOM 0 H CYS A 4 1.225 7.641 1.025 1.00 45.42 H new ATOM 0 HA CYS A 4 0.610 9.285 -1.342 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.418 7.828 0.398 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.808 8.996 -0.848 1.00 5.11 H new ATOM 38 N ASN A 5 0.220 9.658 1.907 1.00 53.30 N ATOM 39 CA ASN A 5 0.146 10.649 2.974 1.00 41.42 C ATOM 40 C ASN A 5 1.442 11.448 3.067 1.00 41.32 C ATOM 41 O ASN A 5 2.507 11.001 2.642 1.00 32.22 O ATOM 42 CB ASN A 5 -0.142 9.967 4.313 1.00 24.43 C ATOM 43 CG ASN A 5 0.723 8.741 4.535 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.951 8.822 4.513 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.084 7.598 4.751 1.00 13.55 N ATOM 0 H ASN A 5 0.287 8.693 2.232 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.667 11.336 2.741 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.025 10.677 5.123 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.193 9.679 4.353 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.613 6.740 4.907 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.936 7.578 4.761 1.00 13.55 H new ATOM 52 N PRO A 6 1.350 12.660 3.634 1.00 63.24 N ATOM 53 CA PRO A 6 2.507 13.547 3.796 1.00 22.20 C ATOM 54 C PRO A 6 3.495 13.027 4.835 1.00 51.21 C ATOM 55 O PRO A 6 4.705 13.193 4.691 1.00 71.21 O ATOM 56 CB PRO A 6 1.881 14.863 4.265 1.00 50.30 C ATOM 57 CG PRO A 6 0.602 14.463 4.915 1.00 23.33 C ATOM 58 CD PRO A 6 0.112 13.257 4.161 1.00 53.11 C ATOM 0 HA PRO A 6 3.084 13.637 2.876 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.534 15.385 4.964 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.705 15.538 3.428 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.756 14.228 5.968 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.127 15.272 4.872 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.422 12.565 4.812 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.573 13.535 3.360 1.00 53.11 H new ATOM 66 N ALA A 7 2.971 12.397 5.881 1.00 72.43 N ATOM 67 CA ALA A 7 3.807 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 10.949 6.895 1.00 70.45 O ATOM 70 CB ALA A 7 2.961 11.055 7.925 1.00 22.10 C ATOM 0 H ALA A 7 1.970 12.252 6.016 1.00 72.43 H new ATOM 0 HA ALA A 7 4.270 12.684 7.471 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.599 10.653 8.712 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.207 11.706 8.367 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.470 10.234 7.401 1.00 22.10 H new ATOM 76 N CYS A 8 4.610 10.266 5.291 1.00 61.15 N ATOM 77 CA CYS A 8 5.582 9.391 4.648 1.00 74.04 C ATOM 78 C CYS A 8 6.862 10.152 4.314 1.00 74.24 C ATOM 79 O CYS A 8 7.966 9.646 4.511 1.00 71.41 O ATOM 80 CB CYS A 8 4.990 8.784 3.374 1.00 21.33 C ATOM 81 SG CYS A 8 6.180 7.824 2.385 1.00 12.45 S ATOM 0 H CYS A 8 3.694 10.278 4.843 1.00 61.15 H new ATOM 0 HA CYS A 8 5.828 8.589 5.344 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.155 8.138 3.646 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.584 9.586 2.757 1.00 21.33 H new ATOM 86 N GLY A 9 6.704 11.371 3.808 1.00 24.22 N ATOM 87 CA GLY A 9 7.855 12.182 3.455 1.00 23.44 C ATOM 88 C GLY A 9 7.465 13.464 2.747 1.00 15.53 C ATOM 89 O GLY A 9 6.307 13.882 2.766 1.00 0.00 O ATOM 0 H GLY A 9 5.800 11.811 3.636 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.415 12.425 4.358 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.520 11.604 2.813 1.00 23.44 H new ATOM 93 N PRO A 10 8.449 14.113 2.105 1.00 44.03 N ATOM 94 CA PRO A 10 8.227 15.366 1.376 1.00 2.51 C ATOM 95 C PRO A 10 7.402 15.161 0.111 1.00 23.34 C ATOM 96 O PRO A 10 6.642 16.039 -0.294 1.00 30.02 O ATOM 97 CB PRO A 10 9.643 15.825 1.024 1.00 42.53 C ATOM 98 CG PRO A 10 10.453 14.575 0.999 1.00 73.03 C ATOM 99 CD PRO A 10 9.853 13.673 2.040 1.00 22.30 C ATOM 0 HA PRO A 10 7.665 16.089 1.967 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.666 16.331 0.059 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.026 16.530 1.762 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.422 14.109 0.014 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.500 14.784 1.220 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.932 12.624 1.756 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.353 13.782 3.002 1.00 22.30 H new ATOM 107 N ASN A 11 7.557 13.996 -0.510 1.00 24.10 N ATOM 108 CA ASN A 11 6.825 13.677 -1.731 1.00 45.05 C ATOM 109 C ASN A 11 6.353 12.227 -1.719 1.00 25.03 C ATOM 110 O ASN A 11 7.102 11.323 -1.345 1.00 4.34 O ATOM 111 CB ASN A 11 7.704 13.929 -2.957 1.00 51.30 C ATOM 112 CG ASN A 11 7.089 13.385 -4.231 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.802 13.648 -4.426 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.763 12.737 -5.033 1.00 44.10 N flip ATOM 0 H ASN A 11 8.183 13.257 -0.188 1.00 24.10 H new ATOM 0 HA ASN A 11 5.950 14.325 -1.780 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.871 15.000 -3.066 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.680 13.468 -2.802 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.749 12.558 -4.843 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.335 12.379 -5.887 1.00 44.10 H new ATOM 121 N TYR A 12 5.109 12.011 -2.132 1.00 54.12 N ATOM 122 CA TYR A 12 4.537 10.671 -2.167 1.00 50.23 C ATOM 123 C TYR A 12 4.118 10.295 -3.585 1.00 73.04 C ATOM 124 O TYR A 12 4.238 9.140 -3.994 1.00 21.33 O ATOM 125 CB TYR A 12 3.332 10.583 -1.227 1.00 31.11 C ATOM 126 CG TYR A 12 2.601 11.896 -1.056 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.727 12.636 0.112 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.783 12.394 -2.063 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.060 13.835 0.273 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.113 13.593 -1.912 1.00 20.33 C ATOM 131 CZ TYR A 12 1.255 14.310 -0.742 1.00 21.22 C ATOM 132 OH TYR A 12 0.589 15.503 -0.585 1.00 64.34 O ATOM 0 H TYR A 12 4.477 12.747 -2.447 1.00 54.12 H new ATOM 0 HA TYR A 12 5.301 9.968 -1.834 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.636 9.837 -1.610 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.668 10.234 -0.251 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.357 12.268 0.908 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.669 11.834 -2.980 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.168 14.398 1.189 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.482 13.967 -2.705 1.00 20.33 H new ATOM 0 HH TYR A 12 0.067 15.695 -1.392 1.00 64.34 H new ATOM 142 N GLY A 13 3.627 11.279 -4.331 1.00 12.13 N ATOM 143 CA GLY A 13 3.198 11.033 -5.696 1.00 53.20 C ATOM 144 C GLY A 13 2.241 9.862 -5.800 1.00 31.21 C ATOM 145 O GLY A 13 2.456 8.944 -6.593 1.00 73.11 O ATOM 0 H GLY A 13 3.518 12.243 -4.015 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.716 11.928 -6.089 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.071 10.841 -6.319 1.00 53.20 H new ATOM 149 N CYS A 14 1.183 9.892 -4.998 1.00 53.11 N ATOM 150 CA CYS A 14 0.190 8.824 -5.001 1.00 43.41 C ATOM 151 C CYS A 14 -0.455 8.686 -6.377 1.00 34.45 C ATOM 152 O CYS A 14 -1.095 9.612 -6.871 1.00 72.32 O ATOM 153 CB CYS A 14 -0.886 9.096 -3.947 1.00 54.11 C ATOM 154 SG CYS A 14 -1.877 7.633 -3.502 1.00 10.54 S ATOM 0 H CYS A 14 0.991 10.645 -4.337 1.00 53.11 H new ATOM 0 HA CYS A 14 0.697 7.890 -4.760 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.409 9.485 -3.048 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.553 9.875 -4.317 1.00 54.11 H new ATOM 159 N GLY A 15 -0.281 7.518 -6.992 1.00 12.15 N ATOM 160 CA GLY A 15 -0.851 7.279 -8.304 1.00 44.01 C ATOM 161 C GLY A 15 -2.106 6.431 -8.245 1.00 44.13 C ATOM 162 O GLY A 15 -2.445 5.881 -7.196 1.00 32.54 O ATOM 0 H GLY A 15 0.244 6.735 -6.604 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.083 8.234 -8.775 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.111 6.784 -8.934 1.00 44.01 H new ATOM 166 N THR A 16 -2.800 6.324 -9.373 1.00 64.31 N ATOM 167 CA THR A 16 -4.026 5.539 -9.445 1.00 34.22 C ATOM 168 C THR A 16 -3.728 4.045 -9.375 1.00 22.24 C ATOM 169 O THR A 16 -4.405 3.301 -8.667 1.00 71.55 O ATOM 170 CB THR A 16 -4.807 5.834 -10.740 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.707 7.225 -11.067 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.270 5.448 -10.590 1.00 64.54 C ATOM 0 H THR A 16 -2.534 6.771 -10.250 1.00 64.31 H new ATOM 0 HA THR A 16 -4.635 5.826 -8.588 1.00 34.22 H new ATOM 0 HB THR A 16 -4.371 5.240 -11.543 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.205 7.404 -11.892 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.801 5.666 -11.517 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.345 4.383 -10.371 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.715 6.018 -9.775 1.00 64.54 H new ATOM 180 N SER A 17 -2.709 3.615 -10.112 1.00 34.15 N ATOM 181 CA SER A 17 -2.323 2.209 -10.135 1.00 12.03 C ATOM 182 C SER A 17 -1.763 1.777 -8.783 1.00 31.13 C ATOM 183 O SER A 17 -1.984 0.651 -8.337 1.00 33.03 O ATOM 184 CB SER A 17 -1.286 1.961 -11.232 1.00 33.33 C ATOM 185 OG SER A 17 -1.501 2.817 -12.341 1.00 13.43 O ATOM 0 H SER A 17 -2.136 4.220 -10.701 1.00 34.15 H new ATOM 0 HA SER A 17 -3.213 1.617 -10.346 1.00 12.03 H new ATOM 0 HB2 SER A 17 -0.285 2.122 -10.833 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.336 0.921 -11.556 1.00 33.33 H new ATOM 0 HG SER A 17 -0.824 2.640 -13.027 1.00 13.43 H new