USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 hydrogens (3 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 Set 1.1: A 128 SER OG : rot 20:sc= 0.171 USER MOD Set 1.2: A 131 THR OG1 : rot 113:sc= 0.524 USER MOD Single : A 132 THR OG1 : rot 119:sc= 0.0109 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 1.346 -4.082 8.501 1.00 0.00 C HETATM 2 O ACE A 127 2.305 -4.712 8.048 1.00 0.00 O HETATM 3 CH3 ACE A 127 1.489 -3.290 9.800 1.00 0.00 C HETATM 0 H1 ACE A 127 1.284 -2.237 9.608 1.00 0.00 H new HETATM 0 H2 ACE A 127 0.781 -3.669 10.537 1.00 0.00 H new HETATM 0 H3 ACE A 127 2.504 -3.398 10.182 1.00 0.00 H new ATOM 7 N SER A 128 0.136 -4.031 7.924 1.00 0.00 N ATOM 8 CA SER A 128 -0.186 -4.729 6.650 1.00 0.00 C ATOM 9 C SER A 128 0.007 -3.802 5.411 1.00 0.00 C ATOM 10 O SER A 128 -0.014 -2.569 5.512 1.00 0.00 O ATOM 11 CB SER A 128 -1.630 -5.286 6.736 1.00 0.00 C ATOM 12 OG SER A 128 -2.607 -4.253 6.836 1.00 0.00 O ATOM 0 H SER A 128 -0.649 -3.511 8.317 1.00 0.00 H new ATOM 0 HA SER A 128 0.509 -5.557 6.512 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.836 -5.892 5.854 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.712 -5.944 7.601 1.00 0.00 H new ATOM 0 HG SER A 128 -2.226 -3.410 6.513 1.00 0.00 H new ATOM 18 N CYS A 129 0.170 -4.421 4.225 1.00 0.00 N ATOM 19 CA CYS A 129 0.304 -3.686 2.936 1.00 0.00 C ATOM 20 C CYS A 129 -1.025 -2.998 2.497 1.00 0.00 C ATOM 21 O CYS A 129 -1.015 -1.782 2.283 1.00 0.00 O ATOM 22 CB CYS A 129 0.848 -4.640 1.854 1.00 0.00 C ATOM 23 SG CYS A 129 1.160 -3.715 0.338 1.00 0.00 S ATOM 0 H CYS A 129 0.213 -5.435 4.126 1.00 0.00 H new ATOM 0 HA CYS A 129 1.017 -2.874 3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 129 1.767 -5.113 2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 129 0.131 -5.439 1.664 1.00 0.00 H new ATOM 28 N ALA A 130 -2.149 -3.744 2.391 1.00 0.00 N ATOM 29 CA ALA A 130 -3.476 -3.160 2.080 1.00 0.00 C ATOM 30 C ALA A 130 -4.137 -2.654 3.392 1.00 0.00 C ATOM 31 O ALA A 130 -4.590 -3.447 4.226 1.00 0.00 O ATOM 32 CB ALA A 130 -4.347 -4.214 1.373 1.00 0.00 C ATOM 0 H ALA A 130 -2.164 -4.756 2.517 1.00 0.00 H new ATOM 0 HA ALA A 130 -3.367 -2.309 1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -5.323 -3.785 1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -3.862 -4.526 0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -4.474 -5.078 2.025 1.00 0.00 H new ATOM 38 N THR A 131 -4.142 -1.321 3.566 1.00 0.00 N ATOM 39 CA THR A 131 -4.659 -0.653 4.793 1.00 0.00 C ATOM 40 C THR A 131 -5.563 0.533 4.332 1.00 0.00 C ATOM 41 O THR A 131 -6.788 0.427 4.447 1.00 0.00 O ATOM 42 CB THR A 131 -3.463 -0.277 5.728 1.00 0.00 C ATOM 43 OG1 THR A 131 -2.730 -1.447 6.080 1.00 0.00 O ATOM 44 CG2 THR A 131 -3.884 0.391 7.048 1.00 0.00 C ATOM 0 H THR A 131 -3.790 -0.669 2.865 1.00 0.00 H new ATOM 0 HA THR A 131 -5.285 -1.302 5.406 1.00 0.00 H new ATOM 0 HB THR A 131 -2.869 0.434 5.153 1.00 0.00 H new ATOM 0 HG1 THR A 131 -1.838 -1.409 5.675 1.00 0.00 H new ATOM 0 HG21 THR A 131 -2.997 0.620 7.639 1.00 0.00 H new ATOM 0 HG22 THR A 131 -4.425 1.313 6.833 1.00 0.00 H new ATOM 0 HG23 THR A 131 -4.529 -0.286 7.609 1.00 0.00 H new ATOM 52 N THR A 132 -4.973 1.634 3.820 1.00 0.00 N ATOM 53 CA THR A 132 -5.720 2.816 3.305 1.00 0.00 C ATOM 54 C THR A 132 -5.382 2.935 1.790 1.00 0.00 C ATOM 55 O THR A 132 -4.209 2.877 1.401 1.00 0.00 O ATOM 56 CB THR A 132 -5.325 4.094 4.107 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.538 3.885 5.501 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.124 5.350 3.720 1.00 0.00 C ATOM 0 H THR A 132 -3.960 1.735 3.749 1.00 0.00 H new ATOM 0 HA THR A 132 -6.797 2.702 3.431 1.00 0.00 H new ATOM 0 HB THR A 132 -4.276 4.264 3.866 1.00 0.00 H new ATOM 0 HG1 THR A 132 -4.685 3.963 5.978 1.00 0.00 H new ATOM 0 HG21 THR A 132 -5.789 6.194 4.323 1.00 0.00 H new ATOM 0 HG22 THR A 132 -5.965 5.572 2.665 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.185 5.175 3.898 1.00 0.00 H new ATOM 66 N VAL A 133 -6.420 3.136 0.951 1.00 0.00 N ATOM 67 CA VAL A 133 -6.280 3.213 -0.537 1.00 0.00 C ATOM 68 C VAL A 133 -5.691 4.592 -0.990 1.00 0.00 C ATOM 69 O VAL A 133 -6.410 5.523 -1.364 1.00 0.00 O ATOM 70 CB VAL A 133 -7.637 2.857 -1.250 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.946 1.344 -1.205 1.00 0.00 C ATOM 72 CG2 VAL A 133 -8.893 3.648 -0.799 1.00 0.00 C ATOM 0 H VAL A 133 -7.380 3.250 1.275 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.556 2.461 -0.852 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.442 3.179 -2.273 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.892 1.151 -1.710 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -7.149 0.795 -1.706 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.015 1.018 -0.167 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -9.760 3.308 -1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -9.066 3.481 0.264 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.737 4.712 -0.978 1.00 0.00 H new ATOM 82 N ASP A 134 -4.350 4.683 -0.946 1.00 0.00 N ATOM 83 CA ASP A 134 -3.573 5.897 -1.301 1.00 0.00 C ATOM 84 C ASP A 134 -2.126 5.413 -1.586 1.00 0.00 C ATOM 85 O ASP A 134 -1.483 4.786 -0.734 1.00 0.00 O ATOM 86 CB ASP A 134 -3.536 6.966 -0.167 1.00 0.00 C ATOM 87 CG ASP A 134 -4.805 7.809 -0.001 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.621 7.636 0.903 1.00 0.00 O ATOM 89 OD2 ASP A 134 -4.921 8.769 -0.975 1.00 0.00 O ATOM 0 H ASP A 134 -3.759 3.903 -0.658 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.045 6.382 -2.156 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.333 6.460 0.777 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.699 7.638 -0.355 1.00 0.00 H new ATOM 95 N ALA A 135 -1.601 5.753 -2.778 1.00 0.00 N ATOM 96 CA ALA A 135 -0.195 5.433 -3.165 1.00 0.00 C ATOM 97 C ALA A 135 0.919 6.119 -2.304 1.00 0.00 C ATOM 98 O ALA A 135 1.959 5.497 -2.073 1.00 0.00 O ATOM 99 CB ALA A 135 -0.014 5.796 -4.651 1.00 0.00 C ATOM 0 H ALA A 135 -2.123 6.251 -3.499 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.060 4.368 -2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.007 5.571 -4.959 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.711 5.215 -5.255 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.210 6.859 -4.792 1.00 0.00 H new ATOM 105 N LYS A 136 0.701 7.364 -1.822 1.00 0.00 N ATOM 106 CA LYS A 136 1.617 8.058 -0.870 1.00 0.00 C ATOM 107 C LYS A 136 1.651 7.391 0.547 1.00 0.00 C ATOM 108 O LYS A 136 2.732 7.283 1.133 1.00 0.00 O ATOM 109 CB LYS A 136 1.229 9.559 -0.725 1.00 0.00 C ATOM 110 CG LYS A 136 1.381 10.469 -1.968 1.00 0.00 C ATOM 111 CD LYS A 136 0.185 10.444 -2.950 1.00 0.00 C ATOM 112 CE LYS A 136 0.296 11.425 -4.134 1.00 0.00 C ATOM 113 NZ LYS A 136 0.140 12.839 -3.741 1.00 0.00 N ATOM 0 H LYS A 136 -0.114 7.921 -2.079 1.00 0.00 H new ATOM 0 HA LYS A 136 2.616 7.971 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 136 0.189 9.606 -0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.832 9.985 0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 136 1.534 11.495 -1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 136 2.281 10.173 -2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 136 0.078 9.433 -3.344 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.726 10.668 -2.396 1.00 0.00 H new ATOM 0 HE2 LYS A 136 1.265 11.294 -4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -0.464 11.176 -4.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 0.225 13.445 -4.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -0.795 12.978 -3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 0.880 13.093 -3.056 1.00 0.00 H new ATOM 126 N PHE A 137 0.490 6.940 1.077 1.00 0.00 N ATOM 127 CA PHE A 137 0.400 6.173 2.354 1.00 0.00 C ATOM 128 C PHE A 137 1.178 4.814 2.318 1.00 0.00 C ATOM 129 O PHE A 137 1.974 4.552 3.224 1.00 0.00 O ATOM 130 CB PHE A 137 -1.115 5.978 2.672 1.00 0.00 C ATOM 131 CG PHE A 137 -1.440 5.386 4.059 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.470 3.998 4.252 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.739 6.232 5.133 1.00 0.00 C ATOM 134 CE1 PHE A 137 -1.779 3.469 5.502 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.059 5.699 6.380 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.077 4.319 6.564 1.00 0.00 C ATOM 0 H PHE A 137 -0.416 7.095 0.635 1.00 0.00 H new ATOM 0 HA PHE A 137 0.888 6.737 3.149 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.612 6.944 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.546 5.328 1.911 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.252 3.336 3.427 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.722 7.303 4.995 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.788 2.399 5.648 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.293 6.357 7.204 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.322 3.907 7.532 1.00 0.00 H new ATOM 146 N ARG A 138 0.936 3.971 1.293 1.00 0.00 N ATOM 147 CA ARG A 138 1.552 2.625 1.176 1.00 0.00 C ATOM 148 C ARG A 138 3.023 2.734 0.641 1.00 0.00 C ATOM 149 O ARG A 138 3.203 3.324 -0.431 1.00 0.00 O ATOM 150 CB ARG A 138 0.714 1.739 0.223 1.00 0.00 C ATOM 151 CG ARG A 138 -0.709 1.405 0.729 1.00 0.00 C ATOM 152 CD ARG A 138 -1.535 0.647 -0.321 1.00 0.00 C ATOM 153 NE ARG A 138 -2.864 0.281 0.223 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.931 -0.061 -0.523 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.928 -0.104 -1.854 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.049 -0.372 0.105 1.00 0.00 N ATOM 0 H ARG A 138 0.309 4.200 0.522 1.00 0.00 H new ATOM 0 HA ARG A 138 1.573 2.170 2.166 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.633 2.242 -0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.251 0.806 0.051 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.639 0.805 1.636 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.224 2.328 0.997 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.658 1.266 -1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.003 -0.253 -0.630 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.979 0.289 1.237 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.080 0.131 -2.370 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.774 -0.372 -2.358 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.085 -0.348 1.124 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.877 -0.636 -0.429 1.00 0.00 H new ATOM 169 N PRO A 139 4.087 2.185 1.303 1.00 0.00 N ATOM 170 CA PRO A 139 5.494 2.307 0.828 1.00 0.00 C ATOM 171 C PRO A 139 5.823 1.579 -0.509 1.00 0.00 C ATOM 172 O PRO A 139 5.153 0.611 -0.887 1.00 0.00 O ATOM 173 CB PRO A 139 6.307 1.703 1.995 1.00 0.00 C ATOM 174 CG PRO A 139 5.399 1.777 3.219 1.00 0.00 C ATOM 175 CD PRO A 139 4.000 1.575 2.644 1.00 0.00 C ATOM 0 HA PRO A 139 5.723 3.346 0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.591 0.673 1.781 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.229 2.261 2.158 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.647 1.006 3.949 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.489 2.737 3.727 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.738 0.518 2.588 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.240 2.060 3.257 1.00 0.00 H new ATOM 183 N ASN A 140 6.899 2.033 -1.186 1.00 0.00 N ATOM 184 CA ASN A 140 7.430 1.362 -2.406 1.00 0.00 C ATOM 185 C ASN A 140 8.221 0.104 -1.936 1.00 0.00 C ATOM 186 O ASN A 140 9.311 0.202 -1.360 1.00 0.00 O ATOM 187 CB ASN A 140 8.289 2.373 -3.213 1.00 0.00 C ATOM 188 CG ASN A 140 8.725 1.874 -4.605 1.00 0.00 C ATOM 189 OD1 ASN A 140 7.926 1.807 -5.539 1.00 0.00 O ATOM 190 ND2 ASN A 140 9.990 1.518 -4.775 1.00 0.00 N ATOM 0 H ASN A 140 7.423 2.864 -0.912 1.00 0.00 H new ATOM 0 HA ASN A 140 6.640 1.032 -3.080 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.723 3.297 -3.333 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.179 2.618 -2.634 1.00 0.00 H new ATOM 0 HD21 ASN A 140 10.308 1.185 -5.685 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.645 1.577 -3.996 1.00 0.00 H new ATOM 197 N GLY A 141 7.594 -1.064 -2.143 1.00 0.00 N ATOM 198 CA GLY A 141 8.000 -2.324 -1.480 1.00 0.00 C ATOM 199 C GLY A 141 7.386 -2.399 -0.060 1.00 0.00 C ATOM 200 O GLY A 141 8.123 -2.375 0.930 1.00 0.00 O ATOM 0 H GLY A 141 6.796 -1.167 -2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.672 -3.178 -2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 141 9.087 -2.378 -1.418 1.00 0.00 H new ATOM 204 N CYS A 142 6.041 -2.482 0.020 1.00 0.00 N ATOM 205 CA CYS A 142 5.295 -2.449 1.302 1.00 0.00 C ATOM 206 C CYS A 142 5.457 -3.734 2.166 1.00 0.00 C ATOM 207 O CYS A 142 5.565 -4.851 1.648 1.00 0.00 O ATOM 208 CB CYS A 142 3.808 -2.216 0.962 1.00 0.00 C ATOM 209 SG CYS A 142 3.131 -3.612 0.037 1.00 0.00 S ATOM 0 H CYS A 142 5.440 -2.574 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 142 5.707 -1.645 1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 142 3.239 -2.073 1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 142 3.704 -1.302 0.377 1.00 0.00 H new ATOM 214 N THR A 143 5.447 -3.542 3.498 1.00 0.00 N ATOM 215 CA THR A 143 5.591 -4.648 4.484 1.00 0.00 C ATOM 216 C THR A 143 4.174 -5.210 4.806 1.00 0.00 C ATOM 217 O THR A 143 3.305 -4.481 5.296 1.00 0.00 O ATOM 218 CB THR A 143 6.326 -4.120 5.756 1.00 0.00 C ATOM 219 OG1 THR A 143 7.598 -3.587 5.395 1.00 0.00 O ATOM 220 CG2 THR A 143 6.589 -5.199 6.823 1.00 0.00 C ATOM 0 H THR A 143 5.340 -2.623 3.927 1.00 0.00 H new ATOM 0 HA THR A 143 6.195 -5.460 4.079 1.00 0.00 H new ATOM 0 HB THR A 143 5.658 -3.370 6.179 1.00 0.00 H new ATOM 0 HG1 THR A 143 8.053 -3.256 6.197 1.00 0.00 H new ATOM 0 HG21 THR A 143 7.103 -4.752 7.674 1.00 0.00 H new ATOM 0 HG22 THR A 143 5.641 -5.623 7.153 1.00 0.00 H new ATOM 0 HG23 THR A 143 7.210 -5.987 6.398 1.00 0.00 H new ATOM 228 N ASP A 144 3.977 -6.515 4.535 1.00 0.00 N ATOM 229 CA ASP A 144 2.702 -7.220 4.816 1.00 0.00 C ATOM 230 C ASP A 144 2.909 -8.093 6.077 1.00 0.00 C ATOM 231 O ASP A 144 3.597 -9.115 6.102 1.00 0.00 O ATOM 232 CB ASP A 144 2.276 -8.033 3.564 1.00 0.00 C ATOM 233 CG ASP A 144 0.858 -8.616 3.663 1.00 0.00 C ATOM 234 OD1 ASP A 144 0.627 -9.786 3.966 1.00 0.00 O ATOM 235 OD2 ASP A 144 -0.108 -7.684 3.382 1.00 0.00 O ATOM 236 OXT ASP A 144 2.235 -7.597 7.164 1.00 0.00 O ATOM 0 H ASP A 144 4.691 -7.112 4.117 1.00 0.00 H new ATOM 0 HA ASP A 144 1.887 -6.525 5.021 1.00 0.00 H new ATOM 0 HB2 ASP A 144 2.335 -7.390 2.686 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.985 -8.847 3.411 1.00 0.00 H new TER 243 ASP A 144