USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 4 LYS NZ :NH3+ -161:sc= -0.0406 (180deg=-0.524) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0637 (180deg=-0.485) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -0.237 K(o=-0.24,f=-1) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ALA A 3 1.102 -0.624 6.584 1.00 0.00 N ATOM 25 CA ALA A 3 1.818 -1.547 5.712 1.00 0.00 C ATOM 26 C ALA A 3 3.229 -1.046 5.429 1.00 0.00 C ATOM 27 O ALA A 3 3.448 0.153 5.254 1.00 0.00 O ATOM 28 CB ALA A 3 1.083 -1.702 4.385 1.00 0.00 C ATOM 0 HA ALA A 3 1.871 -2.508 6.223 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.630 -2.394 3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.081 -2.091 4.567 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.012 -0.732 3.893 1.00 0.00 H new ATOM 34 N LYS A 4 4.178 -1.972 5.370 1.00 0.00 N ATOM 35 CA LYS A 4 5.562 -1.618 5.090 1.00 0.00 C ATOM 36 C LYS A 4 5.863 -1.846 3.622 1.00 0.00 C ATOM 37 O LYS A 4 5.344 -2.779 3.010 1.00 0.00 O ATOM 38 CB LYS A 4 6.505 -2.460 5.951 1.00 0.00 C ATOM 39 CG LYS A 4 6.234 -2.167 7.427 1.00 0.00 C ATOM 40 CD LYS A 4 7.332 -2.804 8.272 1.00 0.00 C ATOM 41 CE LYS A 4 7.059 -2.550 9.756 1.00 0.00 C ATOM 42 NZ LYS A 4 7.048 -1.080 10.011 1.00 0.00 N ATOM 0 H LYS A 4 4.015 -2.969 5.512 1.00 0.00 H new ATOM 0 HA LYS A 4 5.713 -0.565 5.328 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.356 -3.520 5.745 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.542 -2.231 5.707 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.205 -1.091 7.598 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.260 -2.562 7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.376 -3.876 8.079 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.302 -2.391 7.996 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.102 -2.987 10.042 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.824 -3.031 10.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.186 -0.903 11.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.815 -0.629 9.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.135 -0.683 9.711 1.00 0.00 H new ATOM 56 N GLU A 5 6.690 -0.976 3.057 1.00 0.00 N ATOM 57 CA GLU A 5 7.047 -1.070 1.654 1.00 0.00 C ATOM 58 C GLU A 5 7.203 -2.531 1.237 1.00 0.00 C ATOM 59 O GLU A 5 7.987 -3.273 1.822 1.00 0.00 O ATOM 60 CB GLU A 5 8.368 -0.323 1.407 1.00 0.00 C ATOM 61 CG GLU A 5 8.678 -0.321 -0.087 1.00 0.00 C ATOM 62 CD GLU A 5 9.962 0.457 -0.363 1.00 0.00 C ATOM 63 OE1 GLU A 5 10.547 0.955 0.585 1.00 0.00 O ATOM 64 OE2 GLU A 5 10.343 0.542 -1.519 1.00 0.00 O ATOM 0 H GLU A 5 7.125 -0.198 3.552 1.00 0.00 H new ATOM 0 HA GLU A 5 6.252 -0.619 1.061 1.00 0.00 H new ATOM 0 HB2 GLU A 5 8.294 0.700 1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.178 -0.802 1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.782 -1.345 -0.445 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.849 0.126 -0.636 1.00 0.00 H new ATOM 71 N GLY A 6 6.441 -2.925 0.223 1.00 0.00 N ATOM 72 CA GLY A 6 6.485 -4.299 -0.269 1.00 0.00 C ATOM 73 C GLY A 6 5.255 -5.083 0.186 1.00 0.00 C ATOM 74 O GLY A 6 5.071 -6.238 -0.195 1.00 0.00 O ATOM 0 H GLY A 6 5.789 -2.317 -0.273 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.538 -4.298 -1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.388 -4.790 0.093 1.00 0.00 H new ATOM 78 N GLU A 7 4.412 -4.443 0.990 1.00 0.00 N ATOM 79 CA GLU A 7 3.198 -5.089 1.479 1.00 0.00 C ATOM 80 C GLU A 7 2.001 -4.716 0.611 1.00 0.00 C ATOM 81 O GLU A 7 1.976 -3.650 -0.001 1.00 0.00 O ATOM 82 CB GLU A 7 2.928 -4.687 2.929 1.00 0.00 C ATOM 83 CG GLU A 7 3.959 -5.349 3.843 1.00 0.00 C ATOM 84 CD GLU A 7 3.649 -5.023 5.297 1.00 0.00 C ATOM 85 OE1 GLU A 7 2.523 -4.647 5.567 1.00 0.00 O ATOM 86 OE2 GLU A 7 4.541 -5.154 6.119 1.00 0.00 O ATOM 0 H GLU A 7 4.545 -3.485 1.315 1.00 0.00 H new ATOM 0 HA GLU A 7 3.345 -6.168 1.429 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.978 -3.603 3.032 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.922 -4.989 3.220 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.950 -6.429 3.694 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.960 -5.000 3.589 1.00 0.00 H new ATOM 93 N VAL A 8 1.015 -5.604 0.557 1.00 0.00 N ATOM 94 CA VAL A 8 -0.177 -5.356 -0.249 1.00 0.00 C ATOM 95 C VAL A 8 -1.083 -4.322 0.420 1.00 0.00 C ATOM 96 O VAL A 8 -1.254 -4.327 1.640 1.00 0.00 O ATOM 97 CB VAL A 8 -0.952 -6.656 -0.443 1.00 0.00 C ATOM 98 CG1 VAL A 8 0.029 -7.807 -0.660 1.00 0.00 C ATOM 99 CG2 VAL A 8 -1.805 -6.938 0.794 1.00 0.00 C ATOM 0 H VAL A 8 1.015 -6.494 1.056 1.00 0.00 H new ATOM 0 HA VAL A 8 0.142 -4.968 -1.217 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.601 -6.562 -1.314 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.525 -8.736 -0.799 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.632 -7.609 -1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.680 -7.899 0.209 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.357 -7.867 0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.160 -7.030 1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.507 -6.119 0.946 1.00 0.00 H new ATOM 109 N CYS A 9 -1.663 -3.436 -0.390 1.00 0.00 N ATOM 110 CA CYS A 9 -2.552 -2.403 0.130 1.00 0.00 C ATOM 111 C CYS A 9 -3.596 -2.014 -0.911 1.00 0.00 C ATOM 112 O CYS A 9 -3.464 -2.348 -2.086 1.00 0.00 O ATOM 113 CB CYS A 9 -1.735 -1.182 0.556 1.00 0.00 C ATOM 114 SG CYS A 9 -0.382 -0.904 -0.611 1.00 0.00 S ATOM 0 H CYS A 9 -1.533 -3.414 -1.401 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.077 -2.798 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.376 -0.302 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.336 -1.333 1.559 1.00 0.00 H new ATOM 119 N GLY A 10 -4.645 -1.323 -0.466 1.00 0.00 N ATOM 120 CA GLY A 10 -5.719 -0.914 -1.366 1.00 0.00 C ATOM 121 C GLY A 10 -6.937 -1.790 -1.182 1.00 0.00 C ATOM 122 O GLY A 10 -8.022 -1.468 -1.670 1.00 0.00 O ATOM 0 H GLY A 10 -4.772 -1.037 0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.982 0.127 -1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.376 -0.973 -2.399 1.00 0.00 H new ATOM 126 N TRP A 11 -6.767 -2.896 -0.468 1.00 0.00 N ATOM 127 CA TRP A 11 -7.876 -3.785 -0.223 1.00 0.00 C ATOM 128 C TRP A 11 -7.835 -4.334 1.199 1.00 0.00 C ATOM 129 O TRP A 11 -8.771 -4.998 1.648 1.00 0.00 O ATOM 130 CB TRP A 11 -7.857 -4.927 -1.220 1.00 0.00 C ATOM 131 CG TRP A 11 -7.831 -4.381 -2.608 1.00 0.00 C ATOM 132 CD1 TRP A 11 -6.809 -4.523 -3.466 1.00 0.00 C ATOM 133 CD2 TRP A 11 -8.834 -3.587 -3.294 1.00 0.00 C ATOM 134 NE1 TRP A 11 -7.140 -3.931 -4.672 1.00 0.00 N ATOM 135 CE2 TRP A 11 -8.385 -3.317 -4.608 1.00 0.00 C ATOM 136 CE3 TRP A 11 -10.082 -3.104 -2.904 1.00 0.00 C ATOM 137 CZ2 TRP A 11 -9.169 -2.574 -5.504 1.00 0.00 C ATOM 138 CZ3 TRP A 11 -10.870 -2.356 -3.789 1.00 0.00 C ATOM 139 CH2 TRP A 11 -10.417 -2.095 -5.089 1.00 0.00 C ATOM 0 H TRP A 11 -5.881 -3.189 -0.057 1.00 0.00 H new ATOM 0 HA TRP A 11 -8.799 -3.218 -0.343 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.984 -5.557 -1.050 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.736 -5.557 -1.083 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.875 -5.021 -3.249 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.546 -3.944 -5.501 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -10.446 -3.309 -1.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -8.813 -2.374 -6.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -11.830 -1.979 -3.468 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -11.031 -1.524 -5.771 1.00 0.00 H new ATOM 150 N GLY A 12 -6.745 -4.055 1.902 1.00 0.00 N ATOM 151 CA GLY A 12 -6.584 -4.527 3.275 1.00 0.00 C ATOM 152 C GLY A 12 -5.732 -3.559 4.092 1.00 0.00 C ATOM 153 O GLY A 12 -5.885 -3.459 5.310 1.00 0.00 O ATOM 0 H GLY A 12 -5.961 -3.507 1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.563 -4.638 3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.119 -5.513 3.272 1.00 0.00 H new ATOM 157 N SER A 13 -4.837 -2.855 3.408 1.00 0.00 N ATOM 158 CA SER A 13 -3.957 -1.893 4.067 1.00 0.00 C ATOM 159 C SER A 13 -3.985 -0.550 3.346 1.00 0.00 C ATOM 160 O SER A 13 -4.266 -0.485 2.148 1.00 0.00 O ATOM 161 CB SER A 13 -2.531 -2.428 4.107 1.00 0.00 C ATOM 162 OG SER A 13 -2.464 -3.520 5.015 1.00 0.00 O ATOM 0 H SER A 13 -4.701 -2.931 2.400 1.00 0.00 H new ATOM 0 HA SER A 13 -4.315 -1.747 5.086 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.222 -2.748 3.112 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.843 -1.641 4.416 1.00 0.00 H new ATOM 0 HG SER A 13 -1.548 -3.868 5.042 1.00 0.00 H new ATOM 168 N LYS A 14 -3.694 0.519 4.086 1.00 0.00 N ATOM 169 CA LYS A 14 -3.690 1.859 3.521 1.00 0.00 C ATOM 170 C LYS A 14 -2.327 2.513 3.714 1.00 0.00 C ATOM 171 O LYS A 14 -2.222 3.738 3.721 1.00 0.00 O ATOM 172 CB LYS A 14 -4.767 2.716 4.192 1.00 0.00 C ATOM 173 CG LYS A 14 -6.150 2.181 3.815 1.00 0.00 C ATOM 174 CD LYS A 14 -7.231 3.075 4.431 1.00 0.00 C ATOM 175 CE LYS A 14 -8.612 2.567 4.013 1.00 0.00 C ATOM 176 NZ LYS A 14 -8.819 1.193 4.553 1.00 0.00 N ATOM 0 H LYS A 14 -3.459 0.479 5.078 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.901 1.784 2.454 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.640 2.697 5.274 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.669 3.755 3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.258 2.156 2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.264 1.157 4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.144 3.073 5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.096 4.106 4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.386 3.237 4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.695 2.559 2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.835 0.971 4.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.317 0.506 3.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.449 1.142 5.524 1.00 0.00 H new ATOM 190 N CYS A 15 -1.286 1.688 3.872 1.00 0.00 N ATOM 191 CA CYS A 15 0.055 2.204 4.064 1.00 0.00 C ATOM 192 C CYS A 15 0.105 3.176 5.242 1.00 0.00 C ATOM 193 O CYS A 15 -0.922 3.698 5.679 1.00 0.00 O ATOM 194 CB CYS A 15 0.505 2.913 2.799 1.00 0.00 C ATOM 195 SG CYS A 15 0.867 1.695 1.508 1.00 0.00 S ATOM 0 H CYS A 15 -1.355 0.670 3.869 1.00 0.00 H new ATOM 0 HA CYS A 15 0.721 1.369 4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.272 3.597 2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.391 3.514 3.004 1.00 0.00 H new ATOM 200 N CYS A 16 1.312 3.408 5.751 1.00 0.00 N ATOM 201 CA CYS A 16 1.500 4.315 6.884 1.00 0.00 C ATOM 202 C CYS A 16 1.232 5.754 6.486 1.00 0.00 C ATOM 203 O CYS A 16 0.206 6.323 6.848 1.00 0.00 O ATOM 204 CB CYS A 16 2.929 4.197 7.422 1.00 0.00 C ATOM 205 SG CYS A 16 2.891 3.463 9.076 1.00 0.00 S ATOM 0 H CYS A 16 2.171 2.984 5.401 1.00 0.00 H new ATOM 0 HA CYS A 16 0.789 4.030 7.660 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.531 3.582 6.753 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.397 5.180 7.459 1.00 0.00 H new ATOM 0 HG CYS A 16 4.104 3.360 9.533 1.00 0.00 H new ATOM 210 N HIS A 17 2.157 6.345 5.745 1.00 0.00 N ATOM 211 CA HIS A 17 1.987 7.729 5.324 1.00 0.00 C ATOM 212 C HIS A 17 3.046 8.102 4.306 1.00 0.00 C ATOM 213 O HIS A 17 2.825 8.939 3.431 1.00 0.00 O ATOM 214 CB HIS A 17 2.085 8.667 6.537 1.00 0.00 C ATOM 215 CG HIS A 17 0.778 9.392 6.723 1.00 0.00 C ATOM 216 ND1 HIS A 17 -0.174 8.977 7.642 1.00 0.00 N ATOM 217 CD2 HIS A 17 0.251 10.506 6.118 1.00 0.00 C ATOM 218 CE1 HIS A 17 -1.213 9.828 7.564 1.00 0.00 C ATOM 219 NE2 HIS A 17 -1.005 10.779 6.650 1.00 0.00 N ATOM 0 H HIS A 17 3.018 5.899 5.427 1.00 0.00 H new ATOM 0 HA HIS A 17 1.002 7.834 4.868 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.326 8.095 7.433 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.893 9.384 6.390 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.100 8.172 8.264 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.738 11.083 5.346 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.106 9.751 8.167 1.00 0.00 H new ATOM 227 N GLY A 18 4.192 7.468 4.432 1.00 0.00 N ATOM 228 CA GLY A 18 5.301 7.736 3.520 1.00 0.00 C ATOM 229 C GLY A 18 5.193 6.871 2.280 1.00 0.00 C ATOM 230 O GLY A 18 6.033 6.946 1.381 1.00 0.00 O ATOM 0 H GLY A 18 4.387 6.768 5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.300 8.789 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.248 7.542 4.024 1.00 0.00 H new ATOM 234 N LEU A 19 4.159 6.039 2.246 1.00 0.00 N ATOM 235 CA LEU A 19 3.945 5.143 1.128 1.00 0.00 C ATOM 236 C LEU A 19 2.528 5.288 0.585 1.00 0.00 C ATOM 237 O LEU A 19 1.650 5.837 1.251 1.00 0.00 O ATOM 238 CB LEU A 19 4.157 3.715 1.600 1.00 0.00 C ATOM 239 CG LEU A 19 5.612 3.493 2.022 1.00 0.00 C ATOM 240 CD1 LEU A 19 5.686 2.257 2.914 1.00 0.00 C ATOM 241 CD2 LEU A 19 6.498 3.242 0.802 1.00 0.00 C ATOM 0 H LEU A 19 3.458 5.970 2.983 1.00 0.00 H new ATOM 0 HA LEU A 19 4.648 5.391 0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.494 3.502 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.895 3.021 0.802 1.00 0.00 H new ATOM 0 HG LEU A 19 5.958 4.383 2.547 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.719 2.090 3.220 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.066 2.408 3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.326 1.388 2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.527 3.087 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.146 2.356 0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.453 4.104 0.136 1.00 0.00 H new ATOM 253 N ASP A 20 2.308 4.789 -0.626 1.00 0.00 N ATOM 254 CA ASP A 20 0.990 4.869 -1.240 1.00 0.00 C ATOM 255 C ASP A 20 0.846 3.811 -2.317 1.00 0.00 C ATOM 256 O ASP A 20 1.828 3.428 -2.952 1.00 0.00 O ATOM 257 CB ASP A 20 0.789 6.251 -1.857 1.00 0.00 C ATOM 258 CG ASP A 20 -0.699 6.561 -1.994 1.00 0.00 C ATOM 259 OD1 ASP A 20 -1.498 5.683 -1.709 1.00 0.00 O ATOM 260 OD2 ASP A 20 -1.018 7.673 -2.380 1.00 0.00 O ATOM 0 H ASP A 20 3.018 4.329 -1.196 1.00 0.00 H new ATOM 0 HA ASP A 20 0.237 4.700 -0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.269 7.007 -1.235 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.267 6.292 -2.836 1.00 0.00 H new ATOM 265 N CYS A 21 -0.383 3.344 -2.522 1.00 0.00 N ATOM 266 CA CYS A 21 -0.639 2.324 -3.525 1.00 0.00 C ATOM 267 C CYS A 21 -1.829 2.703 -4.405 1.00 0.00 C ATOM 268 O CYS A 21 -2.818 3.251 -3.918 1.00 0.00 O ATOM 269 CB CYS A 21 -0.975 0.997 -2.863 1.00 0.00 C ATOM 270 SG CYS A 21 -0.556 1.044 -1.107 1.00 0.00 S ATOM 0 H CYS A 21 -1.208 3.655 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 21 0.265 2.239 -4.128 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.037 0.782 -2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.428 0.191 -3.352 1.00 0.00 H new ATOM 275 N PRO A 22 -1.770 2.380 -5.669 1.00 0.00 N ATOM 276 CA PRO A 22 -2.884 2.658 -6.627 1.00 0.00 C ATOM 277 C PRO A 22 -4.092 1.766 -6.372 1.00 0.00 C ATOM 278 O PRO A 22 -3.970 0.700 -5.774 1.00 0.00 O ATOM 279 CB PRO A 22 -2.260 2.370 -7.990 1.00 0.00 C ATOM 280 CG PRO A 22 -1.138 1.417 -7.714 1.00 0.00 C ATOM 281 CD PRO A 22 -0.632 1.716 -6.321 1.00 0.00 C ATOM 0 HA PRO A 22 -3.266 3.675 -6.537 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.989 1.933 -8.673 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.894 3.284 -8.457 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.483 0.385 -7.785 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.341 1.538 -8.447 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.346 0.805 -5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.247 2.360 -6.344 1.00 0.00 H new ATOM 289 N LEU A 23 -5.264 2.216 -6.812 1.00 0.00 N ATOM 290 CA LEU A 23 -6.483 1.447 -6.597 1.00 0.00 C ATOM 291 C LEU A 23 -6.633 0.359 -7.655 1.00 0.00 C ATOM 292 O LEU A 23 -7.616 0.319 -8.401 1.00 0.00 O ATOM 293 CB LEU A 23 -7.693 2.373 -6.648 1.00 0.00 C ATOM 294 CG LEU A 23 -7.822 3.148 -5.328 1.00 0.00 C ATOM 295 CD1 LEU A 23 -8.097 2.193 -4.155 1.00 0.00 C ATOM 296 CD2 LEU A 23 -6.517 3.903 -5.067 1.00 0.00 C ATOM 0 H LEU A 23 -5.394 3.096 -7.312 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.421 0.974 -5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.592 3.070 -7.480 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.598 1.792 -6.827 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.657 3.844 -5.410 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.184 2.766 -3.232 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.026 1.653 -4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.276 1.482 -4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.598 4.457 -4.132 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.693 3.193 -4.998 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.329 4.598 -5.885 1.00 0.00 H new ATOM 308 N ALA A 24 -5.650 -0.527 -7.700 1.00 0.00 N ATOM 309 CA ALA A 24 -5.655 -1.636 -8.649 1.00 0.00 C ATOM 310 C ALA A 24 -6.165 -2.912 -7.984 1.00 0.00 C ATOM 311 O ALA A 24 -6.606 -2.894 -6.837 1.00 0.00 O ATOM 312 CB ALA A 24 -4.252 -1.876 -9.201 1.00 0.00 C ATOM 0 H ALA A 24 -4.834 -0.501 -7.089 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.322 -1.372 -9.470 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.276 -2.706 -9.907 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.902 -0.978 -9.710 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.575 -2.116 -8.381 1.00 0.00 H new ATOM 318 N PHE A 25 -6.106 -4.016 -8.719 1.00 0.00 N ATOM 319 CA PHE A 25 -6.576 -5.298 -8.205 1.00 0.00 C ATOM 320 C PHE A 25 -5.827 -5.670 -6.926 1.00 0.00 C ATOM 321 O PHE A 25 -6.438 -5.936 -5.891 1.00 0.00 O ATOM 322 CB PHE A 25 -6.343 -6.383 -9.249 1.00 0.00 C ATOM 323 CG PHE A 25 -6.471 -5.796 -10.629 1.00 0.00 C ATOM 324 CD1 PHE A 25 -5.322 -5.602 -11.405 1.00 0.00 C ATOM 325 CD2 PHE A 25 -7.725 -5.447 -11.137 1.00 0.00 C ATOM 326 CE1 PHE A 25 -5.426 -5.057 -12.685 1.00 0.00 C ATOM 327 CE2 PHE A 25 -7.832 -4.900 -12.421 1.00 0.00 C ATOM 328 CZ PHE A 25 -6.681 -4.705 -13.197 1.00 0.00 C ATOM 0 H PHE A 25 -5.739 -4.050 -9.670 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.640 -5.213 -7.984 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.352 -6.819 -9.119 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.065 -7.189 -9.118 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.354 -5.875 -11.012 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.611 -5.599 -10.539 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.538 -4.906 -13.281 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.801 -4.628 -12.814 1.00 0.00 H new ATOM 0 HZ PHE A 25 -6.762 -4.284 -14.188 1.00 0.00 H new ATOM 338 N ILE A 26 -4.499 -5.682 -7.009 1.00 0.00 N ATOM 339 CA ILE A 26 -3.663 -6.016 -5.851 1.00 0.00 C ATOM 340 C ILE A 26 -2.474 -5.066 -5.748 1.00 0.00 C ATOM 341 O ILE A 26 -1.338 -5.431 -6.038 1.00 0.00 O ATOM 342 CB ILE A 26 -3.164 -7.450 -5.956 1.00 0.00 C ATOM 343 CG1 ILE A 26 -2.693 -7.711 -7.383 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.298 -8.412 -5.598 1.00 0.00 C ATOM 345 CD1 ILE A 26 -1.976 -9.047 -7.429 1.00 0.00 C ATOM 0 H ILE A 26 -3.978 -5.466 -7.859 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.273 -5.912 -4.954 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.335 -7.605 -5.266 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.543 -7.716 -8.065 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.026 -6.914 -7.711 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.941 -9.439 -5.673 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.632 -8.217 -4.579 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.130 -8.266 -6.287 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.635 -9.242 -8.446 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.118 -9.023 -6.757 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.659 -9.837 -7.117 1.00 0.00 H new ATOM 357 N PRO A 27 -2.725 -3.852 -5.347 1.00 0.00 N ATOM 358 CA PRO A 27 -1.677 -2.802 -5.209 1.00 0.00 C ATOM 359 C PRO A 27 -0.691 -3.110 -4.084 1.00 0.00 C ATOM 360 O PRO A 27 -0.983 -3.900 -3.189 1.00 0.00 O ATOM 361 CB PRO A 27 -2.458 -1.534 -4.887 1.00 0.00 C ATOM 362 CG PRO A 27 -3.886 -1.845 -5.190 1.00 0.00 C ATOM 363 CD PRO A 27 -4.041 -3.329 -4.969 1.00 0.00 C ATOM 0 HA PRO A 27 -1.074 -2.724 -6.113 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.333 -1.253 -3.841 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.105 -0.695 -5.487 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.555 -1.281 -4.540 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.136 -1.575 -6.216 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.286 -3.560 -3.932 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.836 -3.749 -5.586 1.00 0.00 H new ATOM 371 N TYR A 28 0.479 -2.474 -4.147 1.00 0.00 N ATOM 372 CA TYR A 28 1.520 -2.678 -3.136 1.00 0.00 C ATOM 373 C TYR A 28 1.954 -1.349 -2.529 1.00 0.00 C ATOM 374 O TYR A 28 1.964 -0.316 -3.201 1.00 0.00 O ATOM 375 CB TYR A 28 2.720 -3.396 -3.758 1.00 0.00 C ATOM 376 CG TYR A 28 2.571 -4.890 -3.564 1.00 0.00 C ATOM 377 CD1 TYR A 28 1.524 -5.583 -4.190 1.00 0.00 C ATOM 378 CD2 TYR A 28 3.489 -5.587 -2.768 1.00 0.00 C ATOM 379 CE1 TYR A 28 1.397 -6.966 -4.014 1.00 0.00 C ATOM 380 CE2 TYR A 28 3.360 -6.969 -2.593 1.00 0.00 C ATOM 381 CZ TYR A 28 2.316 -7.659 -3.219 1.00 0.00 C ATOM 382 OH TYR A 28 2.188 -9.023 -3.050 1.00 0.00 O ATOM 0 H TYR A 28 0.730 -1.815 -4.884 1.00 0.00 H new ATOM 0 HA TYR A 28 1.110 -3.297 -2.338 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.787 -3.161 -4.820 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.644 -3.049 -3.296 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.816 -5.050 -4.807 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.298 -5.056 -2.288 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.588 -7.499 -4.493 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.066 -7.503 -1.975 1.00 0.00 H new ATOM 0 HH TYR A 28 2.907 -9.350 -2.470 1.00 0.00 H new ATOM 392 N CYS A 29 2.311 -1.380 -1.247 1.00 0.00 N ATOM 393 CA CYS A 29 2.735 -0.177 -0.552 1.00 0.00 C ATOM 394 C CYS A 29 4.046 0.313 -1.148 1.00 0.00 C ATOM 395 O CYS A 29 5.113 -0.185 -0.810 1.00 0.00 O ATOM 396 CB CYS A 29 2.909 -0.487 0.951 1.00 0.00 C ATOM 397 SG CYS A 29 2.714 1.013 1.954 1.00 0.00 S ATOM 0 H CYS A 29 2.314 -2.224 -0.674 1.00 0.00 H new ATOM 0 HA CYS A 29 1.982 0.603 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.176 -1.232 1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.895 -0.919 1.125 1.00 0.00 H new ATOM 402 N GLU A 30 3.952 1.284 -2.053 1.00 0.00 N ATOM 403 CA GLU A 30 5.145 1.831 -2.695 1.00 0.00 C ATOM 404 C GLU A 30 5.174 3.351 -2.554 1.00 0.00 C ATOM 405 O GLU A 30 4.125 3.995 -2.554 1.00 0.00 O ATOM 406 CB GLU A 30 5.160 1.457 -4.176 1.00 0.00 C ATOM 407 CG GLU A 30 5.286 -0.059 -4.319 1.00 0.00 C ATOM 408 CD GLU A 30 5.277 -0.445 -5.794 1.00 0.00 C ATOM 409 OE1 GLU A 30 5.055 0.431 -6.614 1.00 0.00 O ATOM 410 OE2 GLU A 30 5.492 -1.611 -6.082 1.00 0.00 O ATOM 0 H GLU A 30 3.073 1.704 -2.356 1.00 0.00 H new ATOM 0 HA GLU A 30 6.024 1.411 -2.206 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.246 1.803 -4.658 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.992 1.950 -4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.209 -0.402 -3.850 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.463 -0.551 -3.801 1.00 0.00 H new ATOM 417 N LYS A 31 6.375 3.920 -2.432 1.00 0.00 N ATOM 418 CA LYS A 31 6.518 5.359 -2.300 1.00 0.00 C ATOM 419 C LYS A 31 6.107 6.055 -3.589 1.00 0.00 C ATOM 420 O LYS A 31 6.483 5.633 -4.683 1.00 0.00 O ATOM 421 CB LYS A 31 7.970 5.698 -1.956 1.00 0.00 C ATOM 422 CG LYS A 31 8.287 7.113 -2.424 1.00 0.00 C ATOM 423 CD LYS A 31 9.553 7.612 -1.729 1.00 0.00 C ATOM 424 CE LYS A 31 10.400 8.405 -2.723 1.00 0.00 C ATOM 425 NZ LYS A 31 11.246 7.466 -3.514 1.00 0.00 N ATOM 0 H LYS A 31 7.255 3.404 -2.423 1.00 0.00 H new ATOM 0 HA LYS A 31 5.867 5.709 -1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.129 5.615 -0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.644 4.986 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.424 7.127 -3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.452 7.776 -2.200 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.290 8.239 -0.877 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.124 6.769 -1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.756 8.980 -3.388 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.029 9.120 -2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.823 8.005 -4.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.870 6.936 -2.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.636 6.801 -4.031 1.00 0.00 H new