USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 1 LEU N :NH3+ -137:sc= -0.139 (180deg=-1.58!) USER MOD Single : A 8 ASN : amide:sc= -0.611 X(o=-0.61,f=-1) USER MOD Single : A 12 SER OG : rot -53:sc= 0.988 USER MOD Single : A 13 SER OG : rot 180:sc= -0.241 USER MOD Single : A 14 ASN : amide:sc= -1.09 X(o=-1.1,f=-1.6) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.106) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 73:sc= 1.18 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -11.634 -7.802 -6.812 1.00 0.00 N ATOM 2 CA LEU A 1 -10.642 -8.162 -5.759 1.00 0.00 C ATOM 3 C LEU A 1 -10.945 -7.377 -4.482 1.00 0.00 C ATOM 4 O LEU A 1 -11.934 -6.672 -4.397 1.00 0.00 O ATOM 5 CB LEU A 1 -9.233 -7.819 -6.247 1.00 0.00 C ATOM 6 CG LEU A 1 -8.706 -8.955 -7.125 1.00 0.00 C ATOM 7 CD1 LEU A 1 -9.019 -8.656 -8.592 1.00 0.00 C ATOM 8 CD2 LEU A 1 -7.191 -9.080 -6.942 1.00 0.00 C ATOM 0 H1 LEU A 1 -11.946 -8.663 -7.305 1.00 0.00 H new ATOM 0 H2 LEU A 1 -12.455 -7.339 -6.372 1.00 0.00 H new ATOM 0 H3 LEU A 1 -11.195 -7.152 -7.495 1.00 0.00 H new ATOM 0 HA LEU A 1 -10.705 -9.230 -5.551 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -9.249 -6.887 -6.811 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.569 -7.665 -5.396 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.186 -9.890 -6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.643 -9.466 -9.217 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -10.097 -8.567 -8.723 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -8.540 -7.721 -8.883 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -6.815 -9.889 -7.567 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.711 -8.145 -7.231 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.967 -9.295 -5.897 1.00 0.00 H new ATOM 22 N LEU A 2 -10.099 -7.493 -3.490 1.00 0.00 N ATOM 23 CA LEU A 2 -10.325 -6.758 -2.215 1.00 0.00 C ATOM 24 C LEU A 2 -9.502 -5.465 -2.229 1.00 0.00 C ATOM 25 O LEU A 2 -9.118 -4.979 -3.278 1.00 0.00 O ATOM 26 CB LEU A 2 -9.893 -7.646 -1.042 1.00 0.00 C ATOM 27 CG LEU A 2 -10.864 -7.463 0.125 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.012 -8.467 -0.004 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.126 -7.701 1.444 1.00 0.00 C ATOM 0 H LEU A 2 -9.258 -8.069 -3.512 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.380 -6.509 -2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.874 -8.691 -1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.881 -7.387 -0.730 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.264 -6.449 0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.704 -8.337 0.828 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.538 -8.299 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.612 -9.481 0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.817 -7.571 2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.726 -8.715 1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.308 -6.987 1.537 1.00 0.00 H new ATOM 41 N ALA A 3 -9.232 -4.904 -1.079 1.00 0.00 N ATOM 42 CA ALA A 3 -8.437 -3.642 -1.020 1.00 0.00 C ATOM 43 C ALA A 3 -7.292 -3.803 -0.017 1.00 0.00 C ATOM 44 O ALA A 3 -6.951 -2.881 0.701 1.00 0.00 O ATOM 45 CB ALA A 3 -9.344 -2.490 -0.581 1.00 0.00 C ATOM 0 H ALA A 3 -9.530 -5.268 -0.174 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.025 -3.426 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.765 -1.567 -0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -10.158 -2.374 -1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.756 -2.707 0.405 1.00 0.00 H new ATOM 51 N CYS A 4 -6.692 -4.966 0.031 1.00 0.00 N ATOM 52 CA CYS A 4 -5.565 -5.198 0.979 1.00 0.00 C ATOM 53 C CYS A 4 -5.015 -6.609 0.768 1.00 0.00 C ATOM 54 O CYS A 4 -5.521 -7.571 1.317 1.00 0.00 O ATOM 55 CB CYS A 4 -6.064 -5.038 2.423 1.00 0.00 C ATOM 56 SG CYS A 4 -4.705 -5.289 3.607 1.00 0.00 S ATOM 0 H CYS A 4 -6.937 -5.768 -0.550 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.774 -4.471 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.490 -4.044 2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.861 -5.756 2.619 1.00 0.00 H new ATOM 61 N LEU A 5 -3.982 -6.735 -0.023 1.00 0.00 N ATOM 62 CA LEU A 5 -3.388 -8.079 -0.277 1.00 0.00 C ATOM 63 C LEU A 5 -1.900 -8.057 0.087 1.00 0.00 C ATOM 64 O LEU A 5 -1.109 -8.796 -0.469 1.00 0.00 O ATOM 65 CB LEU A 5 -3.548 -8.435 -1.757 1.00 0.00 C ATOM 66 CG LEU A 5 -2.953 -7.321 -2.622 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.319 -7.931 -3.874 1.00 0.00 C ATOM 68 CD2 LEU A 5 -4.060 -6.348 -3.036 1.00 0.00 C ATOM 0 H LEU A 5 -3.523 -5.962 -0.505 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.899 -8.824 0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.049 -9.380 -1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.603 -8.571 -1.997 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.193 -6.786 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.895 -7.138 -4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.530 -8.624 -3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.079 -8.466 -4.443 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.636 -5.555 -3.652 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.820 -6.883 -3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.513 -5.913 -2.146 1.00 0.00 H new ATOM 80 N PHE A 6 -1.516 -7.215 1.014 1.00 0.00 N ATOM 81 CA PHE A 6 -0.080 -7.141 1.414 1.00 0.00 C ATOM 82 C PHE A 6 0.028 -7.234 2.941 1.00 0.00 C ATOM 83 O PHE A 6 0.393 -8.260 3.483 1.00 0.00 O ATOM 84 CB PHE A 6 0.509 -5.808 0.928 1.00 0.00 C ATOM 85 CG PHE A 6 1.557 -6.064 -0.133 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.180 -6.175 -1.476 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.904 -6.190 0.229 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.148 -6.412 -2.459 1.00 0.00 C ATOM 89 CE2 PHE A 6 3.873 -6.427 -0.753 1.00 0.00 C ATOM 90 CZ PHE A 6 3.495 -6.537 -2.097 1.00 0.00 C ATOM 0 H PHE A 6 -2.137 -6.576 1.511 1.00 0.00 H new ATOM 0 HA PHE A 6 0.474 -7.966 0.966 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.282 -5.176 0.525 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.951 -5.269 1.766 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.141 -6.078 -1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.195 -6.104 1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.856 -6.498 -3.495 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.912 -6.525 -0.474 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.243 -6.718 -2.855 1.00 0.00 H new ATOM 100 N GLY A 7 -0.285 -6.167 3.633 1.00 0.00 N ATOM 101 CA GLY A 7 -0.201 -6.182 5.123 1.00 0.00 C ATOM 102 C GLY A 7 1.239 -5.897 5.558 1.00 0.00 C ATOM 103 O GLY A 7 1.683 -6.355 6.594 1.00 0.00 O ATOM 0 H GLY A 7 -0.596 -5.284 3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.873 -5.434 5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.523 -7.151 5.506 1.00 0.00 H new ATOM 107 N ASN A 8 1.968 -5.144 4.774 1.00 0.00 N ATOM 108 CA ASN A 8 3.381 -4.822 5.133 1.00 0.00 C ATOM 109 C ASN A 8 3.684 -3.372 4.751 1.00 0.00 C ATOM 110 O ASN A 8 2.829 -2.662 4.255 1.00 0.00 O ATOM 111 CB ASN A 8 4.324 -5.759 4.374 1.00 0.00 C ATOM 112 CG ASN A 8 5.585 -6.003 5.206 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.505 -6.267 6.388 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.755 -5.925 4.632 1.00 0.00 N ATOM 0 H ASN A 8 1.643 -4.737 3.897 1.00 0.00 H new ATOM 0 HA ASN A 8 3.525 -4.953 6.206 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.824 -6.705 4.167 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.590 -5.322 3.412 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.602 -6.086 5.177 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.822 -5.703 3.639 1.00 0.00 H new ATOM 121 N GLY A 9 4.895 -2.927 4.978 1.00 0.00 N ATOM 122 CA GLY A 9 5.257 -1.520 4.630 1.00 0.00 C ATOM 123 C GLY A 9 6.165 -1.500 3.395 1.00 0.00 C ATOM 124 O GLY A 9 6.882 -0.544 3.166 1.00 0.00 O ATOM 0 H GLY A 9 5.648 -3.478 5.389 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.354 -0.941 4.436 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.764 -1.048 5.472 1.00 0.00 H new ATOM 128 N ARG A 10 6.132 -2.538 2.595 1.00 0.00 N ATOM 129 CA ARG A 10 6.986 -2.578 1.369 1.00 0.00 C ATOM 130 C ARG A 10 6.089 -2.770 0.146 1.00 0.00 C ATOM 131 O ARG A 10 5.219 -3.621 0.138 1.00 0.00 O ATOM 132 CB ARG A 10 7.971 -3.744 1.468 1.00 0.00 C ATOM 133 CG ARG A 10 8.781 -3.624 2.759 1.00 0.00 C ATOM 134 CD ARG A 10 10.180 -4.202 2.539 1.00 0.00 C ATOM 135 NE ARG A 10 11.050 -3.858 3.706 1.00 0.00 N ATOM 136 CZ ARG A 10 10.943 -4.496 4.856 1.00 0.00 C ATOM 137 NH1 ARG A 10 10.071 -5.462 5.028 1.00 0.00 N ATOM 138 NH2 ARG A 10 11.723 -4.158 5.845 1.00 0.00 N ATOM 0 H ARG A 10 5.548 -3.362 2.740 1.00 0.00 H new ATOM 0 HA ARG A 10 7.543 -1.645 1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.432 -4.691 1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.639 -3.743 0.607 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.851 -2.579 3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.279 -4.156 3.567 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.124 -5.284 2.420 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.610 -3.802 1.621 1.00 0.00 H new ATOM 0 HE ARG A 10 11.741 -3.114 3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.455 -5.736 4.262 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.009 -5.939 5.927 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.405 -3.409 5.724 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.651 -4.643 6.740 1.00 0.00 H new ATOM 152 N CYS A 11 6.281 -1.978 -0.881 1.00 0.00 N ATOM 153 CA CYS A 11 5.420 -2.113 -2.096 1.00 0.00 C ATOM 154 C CYS A 11 6.183 -1.704 -3.353 1.00 0.00 C ATOM 155 O CYS A 11 7.329 -1.300 -3.308 1.00 0.00 O ATOM 156 CB CYS A 11 4.188 -1.206 -1.971 1.00 0.00 C ATOM 157 SG CYS A 11 4.684 0.458 -1.443 1.00 0.00 S ATOM 0 H CYS A 11 6.992 -1.249 -0.930 1.00 0.00 H new ATOM 0 HA CYS A 11 5.119 -3.158 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.669 -1.152 -2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.487 -1.630 -1.252 1.00 0.00 H new ATOM 162 N SER A 12 5.519 -1.786 -4.473 1.00 0.00 N ATOM 163 CA SER A 12 6.138 -1.388 -5.768 1.00 0.00 C ATOM 164 C SER A 12 5.178 -0.462 -6.531 1.00 0.00 C ATOM 165 O SER A 12 5.390 -0.156 -7.690 1.00 0.00 O ATOM 166 CB SER A 12 6.418 -2.637 -6.606 1.00 0.00 C ATOM 167 OG SER A 12 6.811 -2.244 -7.915 1.00 0.00 O ATOM 0 H SER A 12 4.557 -2.118 -4.546 1.00 0.00 H new ATOM 0 HA SER A 12 7.074 -0.863 -5.577 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.204 -3.233 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.528 -3.264 -6.654 1.00 0.00 H new ATOM 0 HG SER A 12 6.144 -1.630 -8.286 1.00 0.00 H new ATOM 173 N SER A 13 4.118 -0.013 -5.891 1.00 0.00 N ATOM 174 CA SER A 13 3.141 0.886 -6.562 1.00 0.00 C ATOM 175 C SER A 13 2.028 1.223 -5.566 1.00 0.00 C ATOM 176 O SER A 13 1.898 0.586 -4.538 1.00 0.00 O ATOM 177 CB SER A 13 2.553 0.179 -7.784 1.00 0.00 C ATOM 178 OG SER A 13 1.344 0.819 -8.173 1.00 0.00 O ATOM 0 H SER A 13 3.894 -0.239 -4.922 1.00 0.00 H new ATOM 0 HA SER A 13 3.633 1.802 -6.889 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.268 0.200 -8.607 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.363 -0.869 -7.553 1.00 0.00 H new ATOM 0 HG SER A 13 0.971 0.365 -8.957 1.00 0.00 H new ATOM 184 N ASN A 14 1.237 2.223 -5.854 1.00 0.00 N ATOM 185 CA ASN A 14 0.137 2.613 -4.919 1.00 0.00 C ATOM 186 C ASN A 14 -0.826 1.438 -4.713 1.00 0.00 C ATOM 187 O ASN A 14 -1.260 1.170 -3.607 1.00 0.00 O ATOM 188 CB ASN A 14 -0.630 3.799 -5.508 1.00 0.00 C ATOM 189 CG ASN A 14 -0.044 5.106 -4.969 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.159 5.278 -4.937 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.848 6.041 -4.542 1.00 0.00 N ATOM 0 H ASN A 14 1.305 2.789 -6.700 1.00 0.00 H new ATOM 0 HA ASN A 14 0.569 2.890 -3.957 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.567 3.782 -6.596 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.686 3.728 -5.248 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.467 6.916 -4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.857 5.897 -4.569 1.00 0.00 H new ATOM 198 N ARG A 15 -1.173 0.743 -5.767 1.00 0.00 N ATOM 199 CA ARG A 15 -2.120 -0.407 -5.636 1.00 0.00 C ATOM 200 C ARG A 15 -1.449 -1.595 -4.934 1.00 0.00 C ATOM 201 O ARG A 15 -2.108 -2.545 -4.553 1.00 0.00 O ATOM 202 CB ARG A 15 -2.598 -0.829 -7.029 1.00 0.00 C ATOM 203 CG ARG A 15 -4.068 -0.440 -7.218 1.00 0.00 C ATOM 204 CD ARG A 15 -4.557 -0.931 -8.581 1.00 0.00 C ATOM 205 NE ARG A 15 -5.986 -0.533 -8.770 1.00 0.00 N ATOM 206 CZ ARG A 15 -6.621 -0.765 -9.904 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.027 -1.354 -10.916 1.00 0.00 N ATOM 208 NH2 ARG A 15 -7.868 -0.399 -10.022 1.00 0.00 N ATOM 0 H ARG A 15 -0.841 0.923 -6.715 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.970 -0.092 -5.031 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.985 -0.351 -7.793 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.479 -1.905 -7.153 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.675 -0.875 -6.424 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.180 0.642 -7.148 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.942 -0.507 -9.375 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.458 -2.015 -8.646 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.481 -0.072 -8.006 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.052 -1.644 -10.837 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.540 -1.522 -11.781 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.341 0.060 -9.244 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.370 -0.572 -10.893 1.00 0.00 H new ATOM 222 N ASP A 16 -0.156 -1.551 -4.753 1.00 0.00 N ATOM 223 CA ASP A 16 0.548 -2.673 -4.069 1.00 0.00 C ATOM 224 C ASP A 16 0.373 -2.557 -2.545 1.00 0.00 C ATOM 225 O ASP A 16 0.856 -3.392 -1.802 1.00 0.00 O ATOM 226 CB ASP A 16 2.039 -2.607 -4.416 1.00 0.00 C ATOM 227 CG ASP A 16 2.383 -3.692 -5.440 1.00 0.00 C ATOM 228 OD1 ASP A 16 1.772 -3.699 -6.496 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.254 -4.497 -5.151 1.00 0.00 O ATOM 0 H ASP A 16 0.445 -0.783 -5.051 1.00 0.00 H new ATOM 0 HA ASP A 16 0.126 -3.622 -4.402 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.285 -1.624 -4.818 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.638 -2.742 -3.515 1.00 0.00 H new ATOM 234 N CYS A 17 -0.300 -1.533 -2.071 1.00 0.00 N ATOM 235 CA CYS A 17 -0.484 -1.372 -0.598 1.00 0.00 C ATOM 236 C CYS A 17 -1.894 -1.805 -0.195 1.00 0.00 C ATOM 237 O CYS A 17 -2.646 -2.328 -0.996 1.00 0.00 O ATOM 238 CB CYS A 17 -0.272 0.093 -0.228 1.00 0.00 C ATOM 239 SG CYS A 17 1.454 0.541 -0.528 1.00 0.00 S ATOM 0 H CYS A 17 -0.728 -0.805 -2.643 1.00 0.00 H new ATOM 0 HA CYS A 17 0.239 -1.995 -0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.933 0.728 -0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.525 0.256 0.820 1.00 0.00 H new ATOM 244 N CYS A 18 -2.250 -1.599 1.049 1.00 0.00 N ATOM 245 CA CYS A 18 -3.595 -2.002 1.528 1.00 0.00 C ATOM 246 C CYS A 18 -4.507 -0.774 1.613 1.00 0.00 C ATOM 247 O CYS A 18 -4.131 0.320 1.236 1.00 0.00 O ATOM 248 CB CYS A 18 -3.446 -2.620 2.913 1.00 0.00 C ATOM 249 SG CYS A 18 -3.095 -4.389 2.777 1.00 0.00 S ATOM 0 H CYS A 18 -1.656 -1.164 1.755 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.036 -2.721 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.642 -2.123 3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.360 -2.467 3.487 1.00 0.00 H new ATOM 254 N GLU A 19 -5.705 -0.954 2.110 1.00 0.00 N ATOM 255 CA GLU A 19 -6.659 0.186 2.229 1.00 0.00 C ATOM 256 C GLU A 19 -6.090 1.235 3.184 1.00 0.00 C ATOM 257 O GLU A 19 -6.057 2.413 2.882 1.00 0.00 O ATOM 258 CB GLU A 19 -7.989 -0.329 2.779 1.00 0.00 C ATOM 259 CG GLU A 19 -9.144 0.447 2.143 1.00 0.00 C ATOM 260 CD GLU A 19 -10.339 0.459 3.098 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.538 -0.533 3.779 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.035 1.460 3.131 1.00 0.00 O ATOM 0 H GLU A 19 -6.064 -1.850 2.440 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.813 0.636 1.248 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.093 -1.393 2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.014 -0.215 3.863 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.832 1.468 1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.427 -0.012 1.196 1.00 0.00 H new ATOM 269 N LEU A 20 -5.645 0.807 4.332 1.00 0.00 N ATOM 270 CA LEU A 20 -5.072 1.761 5.333 1.00 0.00 C ATOM 271 C LEU A 20 -3.900 2.535 4.718 1.00 0.00 C ATOM 272 O LEU A 20 -3.549 3.609 5.172 1.00 0.00 O ATOM 273 CB LEU A 20 -4.582 0.988 6.563 1.00 0.00 C ATOM 274 CG LEU A 20 -3.676 -0.175 6.126 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.444 -0.237 7.033 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.447 -1.496 6.229 1.00 0.00 C ATOM 0 H LEU A 20 -5.652 -0.170 4.626 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.849 2.466 5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.035 1.656 7.228 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.434 0.605 7.125 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.362 -0.016 5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.804 -1.062 6.721 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.891 0.699 6.960 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.759 -0.392 8.065 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.803 -2.319 5.919 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.764 -1.653 7.260 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.323 -1.457 5.582 1.00 0.00 H new ATOM 288 N THR A 21 -3.300 2.002 3.685 1.00 0.00 N ATOM 289 CA THR A 21 -2.159 2.700 3.027 1.00 0.00 C ATOM 290 C THR A 21 -2.418 2.750 1.514 1.00 0.00 C ATOM 291 O THR A 21 -2.108 1.808 0.818 1.00 0.00 O ATOM 292 CB THR A 21 -0.864 1.928 3.295 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.102 0.536 3.130 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.390 2.201 4.724 1.00 0.00 C ATOM 0 H THR A 21 -3.555 1.107 3.267 1.00 0.00 H new ATOM 0 HA THR A 21 -2.064 3.711 3.424 1.00 0.00 H new ATOM 0 HB THR A 21 -0.096 2.252 2.593 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.274 0.040 3.299 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.532 1.651 4.913 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.208 3.268 4.849 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.156 1.879 5.429 1.00 0.00 H new ATOM 302 N PRO A 22 -2.994 3.835 1.037 1.00 0.00 N ATOM 303 CA PRO A 22 -3.321 4.019 -0.408 1.00 0.00 C ATOM 304 C PRO A 22 -2.154 4.657 -1.173 1.00 0.00 C ATOM 305 O PRO A 22 -2.299 5.027 -2.324 1.00 0.00 O ATOM 306 CB PRO A 22 -4.523 4.952 -0.369 1.00 0.00 C ATOM 307 CG PRO A 22 -4.456 5.723 0.943 1.00 0.00 C ATOM 308 CD PRO A 22 -3.411 5.041 1.832 1.00 0.00 C ATOM 0 HA PRO A 22 -3.518 3.078 -0.922 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.506 5.636 -1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.452 4.385 -0.435 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.184 6.763 0.762 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.430 5.729 1.433 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.566 5.699 2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.831 4.758 2.797 1.00 0.00 H new ATOM 316 N VAL A 23 -1.004 4.789 -0.555 1.00 0.00 N ATOM 317 CA VAL A 23 0.155 5.403 -1.268 1.00 0.00 C ATOM 318 C VAL A 23 1.372 4.493 -1.163 1.00 0.00 C ATOM 319 O VAL A 23 1.534 3.752 -0.215 1.00 0.00 O ATOM 320 CB VAL A 23 0.484 6.761 -0.645 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.590 7.449 -1.450 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.763 7.640 -0.657 1.00 0.00 C ATOM 0 H VAL A 23 -0.821 4.499 0.406 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.107 5.536 -2.318 1.00 0.00 H new ATOM 0 HB VAL A 23 0.822 6.611 0.380 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.819 8.415 -1.001 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.484 6.826 -1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.255 7.596 -2.477 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.530 8.608 -0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.098 7.783 -1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.553 7.158 -0.082 1.00 0.00 H new ATOM 332 N CYS A 24 2.230 4.560 -2.140 1.00 0.00 N ATOM 333 CA CYS A 24 3.456 3.724 -2.134 1.00 0.00 C ATOM 334 C CYS A 24 4.625 4.596 -2.592 1.00 0.00 C ATOM 335 O CYS A 24 4.927 4.677 -3.768 1.00 0.00 O ATOM 336 CB CYS A 24 3.257 2.548 -3.091 1.00 0.00 C ATOM 337 SG CYS A 24 4.751 1.523 -3.155 1.00 0.00 S ATOM 0 H CYS A 24 2.131 5.168 -2.953 1.00 0.00 H new ATOM 0 HA CYS A 24 3.661 3.333 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.409 1.946 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.020 2.919 -4.088 1.00 0.00 H new ATOM 342 N LYS A 25 5.276 5.250 -1.668 1.00 0.00 N ATOM 343 CA LYS A 25 6.428 6.126 -2.045 1.00 0.00 C ATOM 344 C LYS A 25 7.716 5.532 -1.508 1.00 0.00 C ATOM 345 O LYS A 25 7.763 4.978 -0.430 1.00 0.00 O ATOM 346 CB LYS A 25 6.239 7.527 -1.473 1.00 0.00 C ATOM 347 CG LYS A 25 7.366 8.460 -1.951 1.00 0.00 C ATOM 348 CD LYS A 25 6.790 9.551 -2.859 1.00 0.00 C ATOM 349 CE LYS A 25 6.067 10.595 -2.008 1.00 0.00 C ATOM 350 NZ LYS A 25 7.068 11.496 -1.370 1.00 0.00 N ATOM 0 H LYS A 25 5.063 5.217 -0.671 1.00 0.00 H new ATOM 0 HA LYS A 25 6.478 6.191 -3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.273 7.926 -1.783 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.232 7.484 -0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.863 8.913 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.120 7.887 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.589 10.023 -3.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.100 9.112 -3.579 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.383 11.175 -2.628 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.465 10.103 -1.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.587 12.337 -0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.545 10.992 -0.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.772 11.789 -2.077 1.00 0.00 H new ATOM 364 N ARG A 26 8.760 5.654 -2.269 1.00 0.00 N ATOM 365 CA ARG A 26 10.083 5.100 -1.851 1.00 0.00 C ATOM 366 C ARG A 26 9.951 3.587 -1.621 1.00 0.00 C ATOM 367 O ARG A 26 10.657 3.010 -0.817 1.00 0.00 O ATOM 368 CB ARG A 26 10.536 5.778 -0.555 1.00 0.00 C ATOM 369 CG ARG A 26 12.058 5.689 -0.439 1.00 0.00 C ATOM 370 CD ARG A 26 12.515 6.383 0.845 1.00 0.00 C ATOM 371 NE ARG A 26 13.729 5.693 1.382 1.00 0.00 N ATOM 372 CZ ARG A 26 14.896 5.781 0.774 1.00 0.00 C ATOM 373 NH1 ARG A 26 15.046 6.479 -0.329 1.00 0.00 N ATOM 374 NH2 ARG A 26 15.926 5.160 1.280 1.00 0.00 N ATOM 0 H ARG A 26 8.759 6.119 -3.177 1.00 0.00 H new ATOM 0 HA ARG A 26 10.820 5.287 -2.632 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.220 6.821 -0.548 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.066 5.297 0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.372 4.645 -0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.527 6.157 -1.304 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.738 7.431 0.645 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.715 6.364 1.586 1.00 0.00 H new ATOM 0 HE ARG A 26 13.652 5.142 2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.249 6.969 -0.735 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.960 6.531 -0.779 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.823 4.615 2.136 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.834 5.220 0.820 1.00 0.00 H new ATOM 388 N GLY A 27 9.043 2.951 -2.322 1.00 0.00 N ATOM 389 CA GLY A 27 8.847 1.480 -2.149 1.00 0.00 C ATOM 390 C GLY A 27 8.368 1.200 -0.724 1.00 0.00 C ATOM 391 O GLY A 27 8.677 0.175 -0.146 1.00 0.00 O ATOM 0 H GLY A 27 8.429 3.390 -3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.117 1.111 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.781 0.952 -2.342 1.00 0.00 H new ATOM 395 N SER A 28 7.613 2.108 -0.156 1.00 0.00 N ATOM 396 CA SER A 28 7.110 1.916 1.227 1.00 0.00 C ATOM 397 C SER A 28 5.668 2.409 1.305 1.00 0.00 C ATOM 398 O SER A 28 5.358 3.529 0.939 1.00 0.00 O ATOM 399 CB SER A 28 7.976 2.714 2.203 1.00 0.00 C ATOM 400 OG SER A 28 9.279 2.147 2.248 1.00 0.00 O ATOM 0 H SER A 28 7.325 2.980 -0.601 1.00 0.00 H new ATOM 0 HA SER A 28 7.153 0.859 1.490 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.031 3.756 1.889 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.528 2.704 3.197 1.00 0.00 H new ATOM 0 HG SER A 28 9.837 2.658 2.872 1.00 0.00 H new ATOM 406 N CYS A 29 4.787 1.567 1.767 1.00 0.00 N ATOM 407 CA CYS A 29 3.350 1.953 1.870 1.00 0.00 C ATOM 408 C CYS A 29 3.171 3.053 2.917 1.00 0.00 C ATOM 409 O CYS A 29 3.828 3.064 3.941 1.00 0.00 O ATOM 410 CB CYS A 29 2.528 0.731 2.282 1.00 0.00 C ATOM 411 SG CYS A 29 2.467 -0.445 0.912 1.00 0.00 S ATOM 0 H CYS A 29 5.001 0.620 2.080 1.00 0.00 H new ATOM 0 HA CYS A 29 3.012 2.323 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.971 0.260 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.519 1.035 2.559 1.00 0.00 H new ATOM 416 N VAL A 30 2.273 3.968 2.666 1.00 0.00 N ATOM 417 CA VAL A 30 2.018 5.071 3.635 1.00 0.00 C ATOM 418 C VAL A 30 0.557 5.517 3.514 1.00 0.00 C ATOM 419 O VAL A 30 -0.101 5.259 2.518 1.00 0.00 O ATOM 420 CB VAL A 30 2.948 6.250 3.338 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.398 5.830 3.584 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.787 6.682 1.879 1.00 0.00 C ATOM 0 H VAL A 30 1.700 3.998 1.822 1.00 0.00 H new ATOM 0 HA VAL A 30 2.210 4.719 4.648 1.00 0.00 H new ATOM 0 HB VAL A 30 2.691 7.083 3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.061 6.669 3.373 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.517 5.526 4.624 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.651 4.995 2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.451 7.521 1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.040 5.849 1.223 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.755 6.984 1.701 1.00 0.00 H new ATOM 432 N SER A 31 0.050 6.178 4.523 1.00 0.00 N ATOM 433 CA SER A 31 -1.368 6.643 4.489 1.00 0.00 C ATOM 434 C SER A 31 -1.428 8.076 3.949 1.00 0.00 C ATOM 435 O SER A 31 -2.096 8.932 4.501 1.00 0.00 O ATOM 436 CB SER A 31 -1.947 6.601 5.905 1.00 0.00 C ATOM 437 OG SER A 31 -3.334 6.298 5.835 1.00 0.00 O ATOM 0 H SER A 31 0.561 6.416 5.373 1.00 0.00 H new ATOM 0 HA SER A 31 -1.950 5.991 3.838 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.428 5.850 6.501 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.797 7.560 6.401 1.00 0.00 H new ATOM 0 HG SER A 31 -3.451 5.354 5.601 1.00 0.00 H new ATOM 443 N SER A 32 -0.732 8.344 2.870 1.00 0.00 N ATOM 444 CA SER A 32 -0.740 9.718 2.278 1.00 0.00 C ATOM 445 C SER A 32 -0.271 10.740 3.320 1.00 0.00 C ATOM 446 O SER A 32 -1.100 11.188 4.096 1.00 0.00 O ATOM 447 CB SER A 32 -2.156 10.072 1.820 1.00 0.00 C ATOM 448 OG SER A 32 -2.198 11.439 1.434 1.00 0.00 O ATOM 449 OXT SER A 32 0.907 11.055 3.324 1.00 0.00 O ATOM 0 H SER A 32 -0.156 7.666 2.372 1.00 0.00 H new ATOM 0 HA SER A 32 -0.064 9.740 1.424 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.449 9.437 0.984 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.867 9.888 2.625 1.00 0.00 H new ATOM 0 HG SER A 32 -3.104 11.668 1.139 1.00 0.00 H new TER 455 SER A 32