USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -165:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -43:sc= 0.45 USER MOD Single : A 6 SER OG : rot -47:sc= 0.392 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 25:sc= 0.41 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.057) USER MOD Single : A 17 THR OG1 : rot 147:sc= 0.0593 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -8.41! C(o=-8.4!,f=-13!) USER MOD Single : A 32 ASN : amide:sc= -0.789 X(o=-0.79,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -6.829 5.509 -2.259 1.00 1.00 N ATOM 31 CA CYS A 3 -7.599 5.835 -1.064 1.00 1.00 C ATOM 32 C CYS A 3 -7.132 7.158 -0.463 1.00 1.00 C ATOM 33 O CYS A 3 -6.122 7.719 -0.885 1.00 1.00 O ATOM 34 CB CYS A 3 -7.476 4.716 -0.028 1.00 1.00 C ATOM 35 SG CYS A 3 -7.584 3.037 -0.730 1.00 1.00 S ATOM 0 HA CYS A 3 -8.645 5.936 -1.352 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.524 4.820 0.492 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.262 4.838 0.718 1.00 1.00 H new ATOM 40 N THR A 4 -7.874 7.648 0.524 1.00 1.00 N ATOM 41 CA THR A 4 -7.535 8.905 1.182 1.00 1.00 C ATOM 42 C THR A 4 -8.283 9.050 2.503 1.00 1.00 C ATOM 43 O THR A 4 -8.605 10.160 2.926 1.00 1.00 O ATOM 44 CB THR A 4 -7.859 10.087 0.267 1.00 1.00 C ATOM 45 OG1 THR A 4 -7.454 9.817 -1.063 1.00 1.00 O ATOM 46 CG2 THR A 4 -7.192 11.376 0.696 1.00 1.00 C ATOM 0 H THR A 4 -8.713 7.195 0.886 1.00 1.00 H new ATOM 0 HA THR A 4 -6.465 8.898 1.392 1.00 1.00 H new ATOM 0 HB THR A 4 -8.939 10.216 0.333 1.00 1.00 H new ATOM 0 HG1 THR A 4 -6.571 9.391 -1.056 1.00 1.00 H new ATOM 0 HG21 THR A 4 -7.463 12.174 0.005 1.00 1.00 H new ATOM 0 HG22 THR A 4 -7.521 11.639 1.701 1.00 1.00 H new ATOM 0 HG23 THR A 4 -6.110 11.245 0.692 1.00 1.00 H new ATOM 54 N GLY A 5 -8.554 7.922 3.150 1.00 1.00 N ATOM 55 CA GLY A 5 -9.260 7.945 4.417 1.00 1.00 C ATOM 56 C GLY A 5 -8.662 6.986 5.427 1.00 1.00 C ATOM 57 O GLY A 5 -9.147 5.867 5.595 1.00 1.00 O ATOM 0 H GLY A 5 -8.297 6.992 2.819 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -9.240 8.956 4.823 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -10.307 7.689 4.252 1.00 1.00 H new ATOM 61 N SER A 6 -7.600 7.422 6.098 1.00 1.00 N ATOM 62 CA SER A 6 -6.931 6.593 7.092 1.00 1.00 C ATOM 63 C SER A 6 -6.021 7.437 7.983 1.00 1.00 C ATOM 64 O SER A 6 -6.202 8.649 8.100 1.00 1.00 O ATOM 65 CB SER A 6 -6.124 5.492 6.397 1.00 1.00 C ATOM 66 OG SER A 6 -6.857 4.921 5.327 1.00 1.00 O ATOM 0 H SER A 6 -7.185 8.345 5.971 1.00 1.00 H new ATOM 0 HA SER A 6 -7.690 6.132 7.724 1.00 1.00 H new ATOM 0 HB2 SER A 6 -5.188 5.905 6.021 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.864 4.717 7.118 1.00 1.00 H new ATOM 0 HG SER A 6 -7.769 4.721 5.625 1.00 1.00 H new ATOM 72 N LYS A 7 -5.040 6.791 8.609 1.00 1.00 N ATOM 73 CA LYS A 7 -4.100 7.481 9.484 1.00 1.00 C ATOM 74 C LYS A 7 -2.684 7.373 8.935 1.00 1.00 C ATOM 75 O LYS A 7 -1.732 7.134 9.679 1.00 1.00 O ATOM 76 CB LYS A 7 -4.162 6.898 10.897 1.00 1.00 C ATOM 77 CG LYS A 7 -4.129 5.379 10.930 1.00 1.00 C ATOM 78 CD LYS A 7 -5.524 4.788 10.795 1.00 1.00 C ATOM 79 CE LYS A 7 -5.513 3.521 9.955 1.00 1.00 C ATOM 80 NZ LYS A 7 -5.487 2.295 10.801 1.00 1.00 N ATOM 0 H LYS A 7 -4.877 5.788 8.525 1.00 1.00 H new ATOM 0 HA LYS A 7 -4.378 8.534 9.526 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -3.324 7.284 11.477 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.074 7.244 11.384 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -3.497 5.010 10.122 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -3.680 5.044 11.865 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -5.924 4.566 11.785 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.189 5.522 10.340 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -6.395 3.502 9.315 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -4.643 3.528 9.299 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -5.480 1.453 10.191 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -4.632 2.300 11.394 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -6.330 2.275 11.409 1.00 1.00 H new ATOM 94 N ASP A 8 -2.562 7.540 7.619 1.00 1.00 N ATOM 95 CA ASP A 8 -1.274 7.459 6.930 1.00 1.00 C ATOM 96 C ASP A 8 -0.937 6.012 6.592 1.00 1.00 C ATOM 97 O ASP A 8 -0.097 5.385 7.236 1.00 1.00 O ATOM 98 CB ASP A 8 -0.154 8.076 7.768 1.00 1.00 C ATOM 99 CG ASP A 8 0.768 8.955 6.946 1.00 1.00 C ATOM 100 OD1 ASP A 8 0.262 9.868 6.261 1.00 1.00 O ATOM 101 OD2 ASP A 8 1.996 8.731 6.988 1.00 1.00 O ATOM 0 H ASP A 8 -3.350 7.735 7.002 1.00 1.00 H new ATOM 0 HA ASP A 8 -1.359 8.029 6.005 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -0.590 8.666 8.574 1.00 1.00 H new ATOM 0 HB3 ASP A 8 0.427 7.280 8.234 1.00 1.00 H new ATOM 106 N CYS A 9 -1.610 5.495 5.577 1.00 1.00 N ATOM 107 CA CYS A 9 -1.406 4.122 5.132 1.00 1.00 C ATOM 108 C CYS A 9 -0.428 4.061 3.972 1.00 1.00 C ATOM 109 O CYS A 9 0.664 3.506 4.087 1.00 1.00 O ATOM 110 CB CYS A 9 -2.728 3.506 4.713 1.00 1.00 C ATOM 111 SG CYS A 9 -2.832 1.706 4.973 1.00 1.00 S ATOM 0 H CYS A 9 -2.309 6.009 5.040 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.989 3.559 5.967 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.532 3.989 5.268 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.897 3.719 3.657 1.00 1.00 H new ATOM 116 N TYR A 10 -0.837 4.634 2.849 1.00 1.00 N ATOM 117 CA TYR A 10 -0.011 4.653 1.649 1.00 1.00 C ATOM 118 C TYR A 10 1.399 5.158 1.951 1.00 1.00 C ATOM 119 O TYR A 10 2.339 4.861 1.218 1.00 1.00 O ATOM 120 CB TYR A 10 -0.657 5.531 0.577 1.00 1.00 C ATOM 121 CG TYR A 10 -1.713 4.819 -0.237 1.00 1.00 C ATOM 122 CD1 TYR A 10 -2.845 4.286 0.368 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.580 4.683 -1.613 1.00 1.00 C ATOM 124 CE1 TYR A 10 -3.812 3.635 -0.374 1.00 1.00 C ATOM 125 CE2 TYR A 10 -2.544 4.034 -2.362 1.00 1.00 C ATOM 126 CZ TYR A 10 -3.656 3.512 -1.738 1.00 1.00 C ATOM 127 OH TYR A 10 -4.618 2.865 -2.481 1.00 1.00 O ATOM 0 H TYR A 10 -1.741 5.094 2.743 1.00 1.00 H new ATOM 0 HA TYR A 10 0.065 3.630 1.282 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.105 6.402 1.055 1.00 1.00 H new ATOM 0 HB3 TYR A 10 0.119 5.900 -0.094 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -2.971 4.382 1.436 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.710 5.091 -2.106 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -4.685 3.225 0.112 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -2.426 3.937 -3.431 1.00 1.00 H new ATOM 0 HH TYR A 10 -5.478 2.911 -2.014 1.00 1.00 H new ATOM 137 N ALA A 11 1.539 5.930 3.025 1.00 1.00 N ATOM 138 CA ALA A 11 2.838 6.476 3.405 1.00 1.00 C ATOM 139 C ALA A 11 3.782 5.393 3.931 1.00 1.00 C ATOM 140 O ALA A 11 4.791 5.077 3.294 1.00 1.00 O ATOM 141 CB ALA A 11 2.668 7.585 4.434 1.00 1.00 C ATOM 0 H ALA A 11 0.772 6.191 3.645 1.00 1.00 H new ATOM 0 HA ALA A 11 3.293 6.894 2.507 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.646 7.981 4.707 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.058 8.383 4.011 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.178 7.185 5.322 1.00 1.00 H new ATOM 147 N PRO A 12 3.473 4.807 5.103 1.00 1.00 N ATOM 148 CA PRO A 12 4.303 3.762 5.709 1.00 1.00 C ATOM 149 C PRO A 12 4.616 2.637 4.731 1.00 1.00 C ATOM 150 O PRO A 12 5.624 1.943 4.869 1.00 1.00 O ATOM 151 CB PRO A 12 3.454 3.240 6.881 1.00 1.00 C ATOM 152 CG PRO A 12 2.096 3.833 6.693 1.00 1.00 C ATOM 153 CD PRO A 12 2.299 5.110 5.932 1.00 1.00 C ATOM 0 HA PRO A 12 5.273 4.150 6.021 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.409 2.151 6.877 1.00 1.00 H new ATOM 0 HB3 PRO A 12 3.882 3.538 7.838 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.446 3.152 6.144 1.00 1.00 H new ATOM 0 HG3 PRO A 12 1.618 4.024 7.654 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.429 5.363 5.326 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.480 5.954 6.598 1.00 1.00 H new ATOM 161 N CYS A 13 3.749 2.464 3.742 1.00 1.00 N ATOM 162 CA CYS A 13 3.936 1.427 2.739 1.00 1.00 C ATOM 163 C CYS A 13 4.727 1.950 1.550 1.00 1.00 C ATOM 164 O CYS A 13 5.672 1.310 1.098 1.00 1.00 O ATOM 165 CB CYS A 13 2.595 0.894 2.268 1.00 1.00 C ATOM 166 SG CYS A 13 2.105 -0.690 3.024 1.00 1.00 S ATOM 0 H CYS A 13 2.910 3.029 3.614 1.00 1.00 H new ATOM 0 HA CYS A 13 4.501 0.617 3.201 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.827 1.637 2.482 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.627 0.771 1.185 1.00 1.00 H new ATOM 171 N ARG A 14 4.335 3.117 1.042 1.00 1.00 N ATOM 172 CA ARG A 14 5.011 3.715 -0.099 1.00 1.00 C ATOM 173 C ARG A 14 6.515 3.686 0.104 1.00 1.00 C ATOM 174 O ARG A 14 7.276 3.474 -0.840 1.00 1.00 O ATOM 175 CB ARG A 14 4.519 5.151 -0.328 1.00 1.00 C ATOM 176 CG ARG A 14 5.455 6.011 -1.169 1.00 1.00 C ATOM 177 CD ARG A 14 4.706 6.746 -2.269 1.00 1.00 C ATOM 178 NE ARG A 14 5.548 6.981 -3.440 1.00 1.00 N ATOM 179 CZ ARG A 14 5.305 7.918 -4.354 1.00 1.00 C ATOM 180 NH1 ARG A 14 4.245 8.708 -4.239 1.00 1.00 N ATOM 181 NH2 ARG A 14 6.123 8.064 -5.387 1.00 1.00 N ATOM 0 H ARG A 14 3.554 3.664 1.404 1.00 1.00 H new ATOM 0 HA ARG A 14 4.773 3.131 -0.988 1.00 1.00 H new ATOM 0 HB2 ARG A 14 3.544 5.115 -0.814 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.375 5.631 0.640 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.961 6.733 -0.528 1.00 1.00 H new ATOM 0 HG3 ARG A 14 6.227 5.382 -1.612 1.00 1.00 H new ATOM 0 HD2 ARG A 14 3.831 6.166 -2.562 1.00 1.00 H new ATOM 0 HD3 ARG A 14 4.343 7.700 -1.886 1.00 1.00 H new ATOM 0 HE ARG A 14 6.371 6.392 -3.565 1.00 1.00 H new ATOM 0 HH11 ARG A 14 3.611 8.599 -3.447 1.00 1.00 H new ATOM 0 HH12 ARG A 14 4.064 9.424 -4.942 1.00 1.00 H new ATOM 0 HH21 ARG A 14 6.938 7.458 -5.481 1.00 1.00 H new ATOM 0 HH22 ARG A 14 5.937 8.782 -6.087 1.00 1.00 H new ATOM 195 N LYS A 15 6.942 3.870 1.344 1.00 1.00 N ATOM 196 CA LYS A 15 8.360 3.826 1.652 1.00 1.00 C ATOM 197 C LYS A 15 8.912 2.469 1.234 1.00 1.00 C ATOM 198 O LYS A 15 9.938 2.376 0.560 1.00 1.00 O ATOM 199 CB LYS A 15 8.595 4.063 3.146 1.00 1.00 C ATOM 200 CG LYS A 15 9.247 5.401 3.453 1.00 1.00 C ATOM 201 CD LYS A 15 8.213 6.458 3.807 1.00 1.00 C ATOM 202 CE LYS A 15 8.635 7.835 3.323 1.00 1.00 C ATOM 203 NZ LYS A 15 7.466 8.734 3.118 1.00 1.00 N ATOM 0 H LYS A 15 6.334 4.049 2.143 1.00 1.00 H new ATOM 0 HA LYS A 15 8.875 4.615 1.105 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.641 4.004 3.669 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.223 3.263 3.538 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.947 5.284 4.280 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.825 5.731 2.590 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.254 6.193 3.362 1.00 1.00 H new ATOM 0 HD3 LYS A 15 8.068 6.480 4.887 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.314 8.282 4.049 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.187 7.738 2.388 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.796 9.663 2.788 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.830 8.320 2.407 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.954 8.848 4.016 1.00 1.00 H new ATOM 217 N GLN A 16 8.203 1.418 1.637 1.00 1.00 N ATOM 218 CA GLN A 16 8.585 0.053 1.307 1.00 1.00 C ATOM 219 C GLN A 16 8.365 -0.261 -0.175 1.00 1.00 C ATOM 220 O GLN A 16 9.305 -0.605 -0.892 1.00 1.00 O ATOM 221 CB GLN A 16 7.797 -0.937 2.167 1.00 1.00 C ATOM 222 CG GLN A 16 7.935 -0.689 3.660 1.00 1.00 C ATOM 223 CD GLN A 16 9.378 -0.715 4.125 1.00 1.00 C ATOM 224 OE1 GLN A 16 9.965 -1.782 4.306 1.00 1.00 O ATOM 225 NE2 GLN A 16 9.957 0.463 4.322 1.00 1.00 N ATOM 0 H GLN A 16 7.354 1.490 2.197 1.00 1.00 H new ATOM 0 HA GLN A 16 9.651 -0.046 1.514 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.743 -0.884 1.894 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.134 -1.949 1.942 1.00 1.00 H new ATOM 0 HG2 GLN A 16 7.495 0.278 3.906 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.368 -1.445 4.204 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.433 1.323 4.159 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.926 0.509 4.636 1.00 1.00 H new ATOM 234 N THR A 17 7.110 -0.169 -0.622 1.00 1.00 N ATOM 235 CA THR A 17 6.760 -0.474 -2.007 1.00 1.00 C ATOM 236 C THR A 17 7.276 0.575 -2.983 1.00 1.00 C ATOM 237 O THR A 17 7.945 0.249 -3.963 1.00 1.00 O ATOM 238 CB THR A 17 5.242 -0.630 -2.151 1.00 1.00 C ATOM 239 OG1 THR A 17 4.902 -1.022 -3.468 1.00 1.00 O ATOM 240 CG2 THR A 17 4.470 0.632 -1.834 1.00 1.00 C ATOM 0 H THR A 17 6.320 0.115 -0.042 1.00 1.00 H new ATOM 0 HA THR A 17 7.247 -1.416 -2.259 1.00 1.00 H new ATOM 0 HB THR A 17 4.964 -1.394 -1.425 1.00 1.00 H new ATOM 0 HG1 THR A 17 4.107 -1.594 -3.444 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.403 0.446 -1.957 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.670 0.932 -0.805 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.780 1.428 -2.511 1.00 1.00 H new ATOM 248 N GLY A 18 6.947 1.829 -2.720 1.00 1.00 N ATOM 249 CA GLY A 18 7.363 2.900 -3.582 1.00 1.00 C ATOM 250 C GLY A 18 6.193 3.673 -4.147 1.00 1.00 C ATOM 251 O GLY A 18 5.501 4.385 -3.422 1.00 1.00 O ATOM 0 H GLY A 18 6.393 2.121 -1.915 1.00 1.00 H new ATOM 0 HA2 GLY A 18 8.010 3.579 -3.027 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.956 2.494 -4.401 1.00 1.00 H new ATOM 255 N CYS A 19 5.998 3.531 -5.451 1.00 1.00 N ATOM 256 CA CYS A 19 4.928 4.201 -6.184 1.00 1.00 C ATOM 257 C CYS A 19 3.728 4.566 -5.303 1.00 1.00 C ATOM 258 O CYS A 19 3.404 3.857 -4.350 1.00 1.00 O ATOM 259 CB CYS A 19 4.477 3.353 -7.346 1.00 1.00 C ATOM 260 SG CYS A 19 4.316 1.573 -6.985 1.00 1.00 S ATOM 0 H CYS A 19 6.585 2.940 -6.039 1.00 1.00 H new ATOM 0 HA CYS A 19 5.346 5.139 -6.550 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.514 3.726 -7.696 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.185 3.480 -8.165 1.00 1.00 H new ATOM 265 N PRO A 20 3.055 5.690 -5.614 1.00 1.00 N ATOM 266 CA PRO A 20 1.894 6.166 -4.846 1.00 1.00 C ATOM 267 C PRO A 20 0.675 5.246 -4.934 1.00 1.00 C ATOM 268 O PRO A 20 -0.324 5.475 -4.254 1.00 1.00 O ATOM 269 CB PRO A 20 1.576 7.523 -5.481 1.00 1.00 C ATOM 270 CG PRO A 20 2.153 7.450 -6.851 1.00 1.00 C ATOM 271 CD PRO A 20 3.381 6.593 -6.733 1.00 1.00 C ATOM 0 HA PRO A 20 2.125 6.208 -3.781 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.501 7.701 -5.514 1.00 1.00 H new ATOM 0 HB3 PRO A 20 2.017 8.340 -4.910 1.00 1.00 H new ATOM 0 HG2 PRO A 20 1.440 7.017 -7.553 1.00 1.00 H new ATOM 0 HG3 PRO A 20 2.404 8.443 -7.223 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.577 6.041 -7.652 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.269 7.189 -6.524 1.00 1.00 H new ATOM 279 N TYR A 21 0.748 4.215 -5.770 1.00 1.00 N ATOM 280 CA TYR A 21 -0.352 3.293 -5.930 1.00 1.00 C ATOM 281 C TYR A 21 -0.541 2.440 -4.679 1.00 1.00 C ATOM 282 O TYR A 21 0.336 2.377 -3.817 1.00 1.00 O ATOM 283 CB TYR A 21 -0.103 2.398 -7.140 1.00 1.00 C ATOM 284 CG TYR A 21 0.808 2.991 -8.198 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.673 4.316 -8.597 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.797 2.223 -8.800 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.498 4.857 -9.564 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.625 2.757 -9.769 1.00 1.00 C ATOM 289 CZ TYR A 21 2.471 4.074 -10.147 1.00 1.00 C ATOM 290 OH TYR A 21 3.295 4.610 -11.111 1.00 1.00 O ATOM 0 H TYR A 21 1.563 4.004 -6.345 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.263 3.870 -6.086 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.328 1.458 -6.795 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.062 2.159 -7.600 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.089 4.932 -8.144 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.921 1.191 -8.506 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.381 5.889 -9.862 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.388 2.146 -10.228 1.00 1.00 H new ATOM 0 HH TYR A 21 3.926 3.926 -11.419 1.00 1.00 H new ATOM 300 N GLY A 22 -1.696 1.786 -4.588 1.00 1.00 N ATOM 301 CA GLY A 22 -1.991 0.944 -3.441 1.00 1.00 C ATOM 302 C GLY A 22 -3.107 -0.045 -3.718 1.00 1.00 C ATOM 303 O GLY A 22 -3.948 0.193 -4.583 1.00 1.00 O ATOM 0 H GLY A 22 -2.435 1.824 -5.290 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.091 0.400 -3.153 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.269 1.573 -2.595 1.00 1.00 H new ATOM 307 N LYS A 23 -3.132 -1.152 -2.973 1.00 1.00 N ATOM 308 CA LYS A 23 -4.175 -2.152 -3.149 1.00 1.00 C ATOM 309 C LYS A 23 -5.226 -2.010 -2.052 1.00 1.00 C ATOM 310 O LYS A 23 -5.977 -2.942 -1.768 1.00 1.00 O ATOM 311 CB LYS A 23 -3.578 -3.561 -3.131 1.00 1.00 C ATOM 312 CG LYS A 23 -4.223 -4.507 -4.130 1.00 1.00 C ATOM 313 CD LYS A 23 -5.479 -5.147 -3.561 1.00 1.00 C ATOM 314 CE LYS A 23 -5.982 -6.273 -4.449 1.00 1.00 C ATOM 315 NZ LYS A 23 -6.805 -5.763 -5.580 1.00 1.00 N ATOM 0 H LYS A 23 -2.447 -1.373 -2.250 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.650 -1.992 -4.117 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.510 -3.497 -3.341 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.682 -3.978 -2.129 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.472 -3.962 -5.041 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.511 -5.284 -4.408 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.271 -5.534 -2.563 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.257 -4.391 -3.454 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.133 -6.833 -4.841 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.574 -6.968 -3.854 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.129 -6.562 -6.162 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.629 -5.251 -5.206 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.233 -5.120 -6.163 1.00 1.00 H new ATOM 329 N CYS A 24 -5.259 -0.831 -1.435 1.00 1.00 N ATOM 330 CA CYS A 24 -6.198 -0.546 -0.361 1.00 1.00 C ATOM 331 C CYS A 24 -7.634 -0.524 -0.880 1.00 1.00 C ATOM 332 O CYS A 24 -8.007 0.328 -1.684 1.00 1.00 O ATOM 333 CB CYS A 24 -5.824 0.788 0.308 1.00 1.00 C ATOM 334 SG CYS A 24 -7.233 1.816 0.855 1.00 1.00 S ATOM 0 H CYS A 24 -4.640 -0.054 -1.665 1.00 1.00 H new ATOM 0 HA CYS A 24 -6.138 -1.340 0.384 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.194 0.577 1.172 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -5.223 1.369 -0.391 1.00 1.00 H new ATOM 339 N MET A 25 -8.432 -1.467 -0.395 1.00 1.00 N ATOM 340 CA MET A 25 -9.834 -1.570 -0.778 1.00 1.00 C ATOM 341 C MET A 25 -10.696 -1.596 0.467 1.00 1.00 C ATOM 342 O MET A 25 -10.298 -2.141 1.502 1.00 1.00 O ATOM 343 CB MET A 25 -10.073 -2.829 -1.615 1.00 1.00 C ATOM 344 CG MET A 25 -11.228 -2.699 -2.593 1.00 1.00 C ATOM 345 SD MET A 25 -10.999 -3.698 -4.076 1.00 1.00 S ATOM 346 CE MET A 25 -12.056 -5.097 -3.709 1.00 1.00 C ATOM 0 H MET A 25 -8.128 -2.178 0.271 1.00 1.00 H new ATOM 0 HA MET A 25 -10.101 -0.704 -1.384 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.164 -3.065 -2.168 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.266 -3.668 -0.947 1.00 1.00 H new ATOM 0 HG2 MET A 25 -12.153 -2.997 -2.099 1.00 1.00 H new ATOM 0 HG3 MET A 25 -11.341 -1.653 -2.878 1.00 1.00 H new ATOM 0 HE1 MET A 25 -12.021 -5.806 -4.536 1.00 1.00 H new ATOM 0 HE2 MET A 25 -11.711 -5.585 -2.798 1.00 1.00 H new ATOM 0 HE3 MET A 25 -13.081 -4.752 -3.570 1.00 1.00 H new ATOM 356 N ASN A 26 -11.869 -0.985 0.394 1.00 1.00 N ATOM 357 CA ASN A 26 -12.734 -0.954 1.558 1.00 1.00 C ATOM 358 C ASN A 26 -11.956 -0.475 2.750 1.00 1.00 C ATOM 359 O ASN A 26 -10.821 -0.008 2.651 1.00 1.00 O ATOM 360 CB ASN A 26 -13.368 -2.345 1.789 1.00 1.00 C ATOM 361 CG ASN A 26 -12.581 -3.250 2.718 1.00 1.00 C ATOM 362 OD1 ASN A 26 -11.627 -3.907 2.303 1.00 1.00 O ATOM 363 ND2 ASN A 26 -12.995 -3.309 3.980 1.00 1.00 N ATOM 0 H ASN A 26 -12.234 -0.517 -0.435 1.00 1.00 H new ATOM 0 HA ASN A 26 -13.553 -0.254 1.394 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.370 -2.210 2.197 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.480 -2.843 0.826 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -12.517 -3.916 4.646 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.791 -2.747 4.282 1.00 1.00 H new ATOM 370 N ARG A 27 -12.586 -0.611 3.861 1.00 1.00 N ATOM 371 CA ARG A 27 -12.009 -0.221 5.139 1.00 1.00 C ATOM 372 C ARG A 27 -10.798 -1.078 5.444 1.00 1.00 C ATOM 373 O ARG A 27 -10.224 -1.033 6.531 1.00 1.00 O ATOM 374 CB ARG A 27 -13.042 -0.315 6.264 1.00 1.00 C ATOM 375 CG ARG A 27 -13.098 0.926 7.138 1.00 1.00 C ATOM 376 CD ARG A 27 -14.529 1.385 7.368 1.00 1.00 C ATOM 377 NE ARG A 27 -14.655 2.201 8.573 1.00 1.00 N ATOM 378 CZ ARG A 27 -14.320 3.488 8.636 1.00 1.00 C ATOM 379 NH1 ARG A 27 -13.836 4.108 7.566 1.00 1.00 N ATOM 380 NH2 ARG A 27 -14.467 4.157 9.771 1.00 1.00 N ATOM 0 H ARG A 27 -13.527 -0.998 3.931 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.693 0.820 5.071 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.026 -0.489 5.829 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -12.812 -1.179 6.887 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -12.624 0.718 8.097 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -12.529 1.728 6.668 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -14.869 1.958 6.505 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -15.180 0.515 7.450 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.021 1.759 9.416 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -13.719 3.598 6.690 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -13.581 5.094 7.620 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -14.837 3.686 10.597 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -14.210 5.143 9.819 1.00 1.00 H new ATOM 394 N LYS A 28 -10.424 -1.842 4.444 1.00 1.00 N ATOM 395 CA LYS A 28 -9.264 -2.730 4.529 1.00 1.00 C ATOM 396 C LYS A 28 -8.121 -2.228 3.645 1.00 1.00 C ATOM 397 O LYS A 28 -8.122 -2.433 2.431 1.00 1.00 O ATOM 398 CB LYS A 28 -9.644 -4.155 4.124 1.00 1.00 C ATOM 399 CG LYS A 28 -8.770 -5.222 4.761 1.00 1.00 C ATOM 400 CD LYS A 28 -9.138 -5.446 6.220 1.00 1.00 C ATOM 401 CE LYS A 28 -8.936 -6.895 6.630 1.00 1.00 C ATOM 402 NZ LYS A 28 -7.496 -7.271 6.650 1.00 1.00 N ATOM 0 H LYS A 28 -10.907 -1.873 3.546 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.926 -2.734 5.565 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.683 -4.337 4.398 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -9.580 -4.245 3.040 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -8.876 -6.157 4.210 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -7.723 -4.927 4.690 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -8.530 -4.800 6.853 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -10.178 -5.163 6.381 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -9.367 -7.056 7.618 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -9.472 -7.546 5.939 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -7.401 -8.267 6.935 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -7.090 -7.142 5.701 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -6.989 -6.667 7.328 1.00 1.00 H new ATOM 416 N CYS A 29 -7.144 -1.571 4.264 1.00 1.00 N ATOM 417 CA CYS A 29 -5.997 -1.039 3.540 1.00 1.00 C ATOM 418 C CYS A 29 -5.095 -2.157 3.034 1.00 1.00 C ATOM 419 O CYS A 29 -5.192 -3.298 3.484 1.00 1.00 O ATOM 420 CB CYS A 29 -5.197 -0.110 4.437 1.00 1.00 C ATOM 421 SG CYS A 29 -4.148 1.089 3.553 1.00 1.00 S ATOM 0 H CYS A 29 -7.125 -1.395 5.268 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.374 -0.484 2.681 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.888 0.437 5.079 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.565 -0.713 5.089 1.00 1.00 H new ATOM 426 N LYS A 30 -4.211 -1.819 2.100 1.00 1.00 N ATOM 427 CA LYS A 30 -3.283 -2.791 1.536 1.00 1.00 C ATOM 428 C LYS A 30 -2.519 -2.201 0.360 1.00 1.00 C ATOM 429 O LYS A 30 -2.901 -2.375 -0.791 1.00 1.00 O ATOM 430 CB LYS A 30 -4.024 -4.058 1.098 1.00 1.00 C ATOM 431 CG LYS A 30 -3.855 -5.224 2.059 1.00 1.00 C ATOM 432 CD LYS A 30 -5.121 -6.060 2.147 1.00 1.00 C ATOM 433 CE LYS A 30 -4.810 -7.508 2.495 1.00 1.00 C ATOM 434 NZ LYS A 30 -4.982 -7.779 3.949 1.00 1.00 N ATOM 0 H LYS A 30 -4.119 -0.878 1.718 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.567 -3.055 2.314 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.085 -3.832 0.997 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.667 -4.356 0.112 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.026 -5.851 1.730 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.597 -4.847 3.049 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.785 -5.638 2.901 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -5.652 -6.019 1.196 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -5.463 -8.167 1.923 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.786 -7.740 2.201 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -4.527 -8.682 4.190 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.544 -7.013 4.499 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.996 -7.831 4.175 1.00 1.00 H new ATOM 448 N CYS A 31 -1.429 -1.513 0.674 1.00 1.00 N ATOM 449 CA CYS A 31 -0.562 -0.887 -0.333 1.00 1.00 C ATOM 450 C CYS A 31 -0.371 -1.760 -1.558 1.00 1.00 C ATOM 451 O CYS A 31 -0.792 -2.911 -1.610 1.00 1.00 O ATOM 452 CB CYS A 31 0.799 -0.550 0.279 1.00 1.00 C ATOM 453 SG CYS A 31 1.433 -1.793 1.454 1.00 1.00 S ATOM 0 H CYS A 31 -1.115 -1.369 1.634 1.00 1.00 H new ATOM 0 HA CYS A 31 -1.059 0.027 -0.658 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.524 -0.427 -0.526 1.00 1.00 H new ATOM 0 HB3 CYS A 31 0.725 0.410 0.791 1.00 1.00 H new ATOM 458 N ASN A 32 0.238 -1.160 -2.554 1.00 1.00 N ATOM 459 CA ASN A 32 0.497 -1.816 -3.820 1.00 1.00 C ATOM 460 C ASN A 32 1.799 -2.601 -3.785 1.00 1.00 C ATOM 461 O ASN A 32 2.516 -2.602 -2.784 1.00 1.00 O ATOM 462 CB ASN A 32 0.569 -0.768 -4.909 1.00 1.00 C ATOM 463 CG ASN A 32 0.167 -1.295 -6.272 1.00 1.00 C ATOM 464 OD1 ASN A 32 -0.987 -1.664 -6.493 1.00 1.00 O ATOM 465 ND2 ASN A 32 1.119 -1.333 -7.197 1.00 1.00 N ATOM 0 H ASN A 32 0.571 -0.197 -2.511 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.313 -2.519 -4.018 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.079 0.067 -4.644 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.586 -0.378 -4.963 1.00 1.00 H new ATOM 0 HD21 ASN A 32 0.907 -1.678 -8.133 1.00 1.00 H new ATOM 0 HD22 ASN A 32 2.062 -1.017 -6.971 1.00 1.00 H new ATOM 472 N ARG A 33 2.098 -3.251 -4.897 1.00 1.00 N ATOM 473 CA ARG A 33 3.319 -4.036 -5.030 1.00 1.00 C ATOM 474 C ARG A 33 4.181 -3.474 -6.153 1.00 1.00 C ATOM 475 O ARG A 33 4.042 -3.862 -7.313 1.00 1.00 O ATOM 476 CB ARG A 33 2.989 -5.504 -5.300 1.00 1.00 C ATOM 477 CG ARG A 33 4.206 -6.416 -5.275 1.00 1.00 C ATOM 478 CD ARG A 33 4.651 -6.711 -3.852 1.00 1.00 C ATOM 479 NE ARG A 33 5.201 -8.058 -3.719 1.00 1.00 N ATOM 480 CZ ARG A 33 6.363 -8.440 -4.242 1.00 1.00 C ATOM 481 NH1 ARG A 33 7.101 -7.582 -4.934 1.00 1.00 N ATOM 482 NH2 ARG A 33 6.789 -9.685 -4.073 1.00 1.00 N ATOM 0 H ARG A 33 1.508 -3.252 -5.729 1.00 1.00 H new ATOM 0 HA ARG A 33 3.874 -3.976 -4.094 1.00 1.00 H new ATOM 0 HB2 ARG A 33 2.271 -5.849 -4.556 1.00 1.00 H new ATOM 0 HB3 ARG A 33 2.504 -5.586 -6.273 1.00 1.00 H new ATOM 0 HG2 ARG A 33 3.973 -7.350 -5.786 1.00 1.00 H new ATOM 0 HG3 ARG A 33 5.024 -5.949 -5.824 1.00 1.00 H new ATOM 0 HD2 ARG A 33 5.402 -5.981 -3.548 1.00 1.00 H new ATOM 0 HD3 ARG A 33 3.804 -6.597 -3.176 1.00 1.00 H new ATOM 0 HE ARG A 33 4.662 -8.746 -3.194 1.00 1.00 H new ATOM 0 HH11 ARG A 33 6.778 -6.624 -5.067 1.00 1.00 H new ATOM 0 HH12 ARG A 33 7.991 -7.881 -5.333 1.00 1.00 H new ATOM 0 HH21 ARG A 33 6.226 -10.349 -3.542 1.00 1.00 H new ATOM 0 HH22 ARG A 33 7.680 -9.978 -4.474 1.00 1.00 H new ATOM 496 N CYS A 34 5.059 -2.548 -5.795 1.00 1.00 N ATOM 497 CA CYS A 34 5.938 -1.911 -6.760 1.00 1.00 C ATOM 498 C CYS A 34 7.170 -2.765 -7.039 1.00 1.00 C ATOM 499 O CYS A 34 7.410 -3.086 -8.223 1.00 1.00 O ATOM 500 CB CYS A 34 6.346 -0.544 -6.243 1.00 1.00 C ATOM 501 SG CYS A 34 6.140 0.807 -7.447 1.00 1.00 S ATOM 502 OXT CYS A 34 7.885 -3.105 -6.074 1.00 1.00 O ATOM 0 H CYS A 34 5.180 -2.221 -4.837 1.00 1.00 H new ATOM 0 HA CYS A 34 5.398 -1.799 -7.700 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.758 -0.315 -5.354 1.00 1.00 H new ATOM 0 HB3 CYS A 34 7.390 -0.583 -5.934 1.00 1.00 H new