USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 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 33 ASN : amide:sc= -2.63 X(o=-2.8,f=-2.7!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -126:sc= -0.174 (180deg=0) USER MOD Set 2.1: A 11 THR OG1 : rot 137:sc= 0.759 USER MOD Set 2.2: A 16 TYR OH : rot -15:sc= -0.201 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0871 USER MOD Single : A 6 ASN : amide:sc= -2.36 K(o=-2.4,f=-12!) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 0.419 (180deg=0.41) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 95:sc= 0.684 USER MOD Single : A 22 THR OG1 : rot 102:sc= 0.262 USER MOD Single : A 29 SER OG : rot 60:sc= -1.57 USER MOD Single : A 40 ASN : amide:sc= -0.984 X(o=-0.98,f=-1.4) USER MOD Single : A 47 TYR OH : rot -25:sc= 0.0877 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 2 10.079 4.993 -13.856 1.00 0.00 N ATOM 16 CA ARG A 2 9.838 5.625 -12.518 1.00 0.00 C ATOM 17 C ARG A 2 8.760 4.856 -11.729 1.00 0.00 C ATOM 18 O ARG A 2 7.603 5.229 -11.700 1.00 0.00 O ATOM 19 CB ARG A 2 9.410 7.109 -12.737 1.00 0.00 C ATOM 20 CG ARG A 2 9.434 7.874 -11.387 1.00 0.00 C ATOM 21 CD ARG A 2 8.232 8.838 -11.315 1.00 0.00 C ATOM 22 NE ARG A 2 8.100 9.335 -9.912 1.00 0.00 N ATOM 23 CZ ARG A 2 8.914 10.254 -9.463 1.00 0.00 C ATOM 24 NH1 ARG A 2 8.603 11.509 -9.627 1.00 0.00 N ATOM 25 NH2 ARG A 2 10.011 9.881 -8.865 1.00 0.00 N ATOM 0 HA ARG A 2 10.755 5.590 -11.930 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.083 7.589 -13.448 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.410 7.148 -13.168 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.397 7.168 -10.557 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.366 8.431 -11.290 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.376 9.674 -12.000 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.319 8.328 -11.623 1.00 0.00 H new ATOM 0 HE ARG A 2 7.374 8.957 -9.304 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.735 11.762 -10.100 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.227 12.238 -9.282 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.220 8.889 -8.755 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.660 10.582 -8.507 1.00 0.00 H new ATOM 39 N ILE A 3 9.200 3.789 -11.111 1.00 0.00 N ATOM 40 CA ILE A 3 8.296 2.922 -10.296 1.00 0.00 C ATOM 41 C ILE A 3 8.212 3.448 -8.845 1.00 0.00 C ATOM 42 O ILE A 3 8.296 2.705 -7.885 1.00 0.00 O ATOM 43 CB ILE A 3 8.874 1.466 -10.394 1.00 0.00 C ATOM 44 CG1 ILE A 3 7.921 0.407 -9.765 1.00 0.00 C ATOM 45 CG2 ILE A 3 10.274 1.375 -9.739 1.00 0.00 C ATOM 46 CD1 ILE A 3 6.564 0.426 -10.492 1.00 0.00 C ATOM 0 H ILE A 3 10.170 3.476 -11.138 1.00 0.00 H new ATOM 0 HA ILE A 3 7.271 2.930 -10.665 1.00 0.00 H new ATOM 0 HB ILE A 3 8.965 1.240 -11.457 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.368 -0.585 -9.836 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.779 0.617 -8.705 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.649 0.355 -9.822 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.958 2.056 -10.246 1.00 0.00 H new ATOM 0 HG23 ILE A 3 10.202 1.650 -8.687 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.902 -0.317 -10.047 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.115 1.415 -10.398 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.713 0.194 -11.547 1.00 0.00 H new ATOM 58 N CYS A 4 8.042 4.743 -8.734 1.00 0.00 N ATOM 59 CA CYS A 4 7.942 5.390 -7.390 1.00 0.00 C ATOM 60 C CYS A 4 6.519 5.343 -6.818 1.00 0.00 C ATOM 61 O CYS A 4 5.981 6.317 -6.321 1.00 0.00 O ATOM 62 CB CYS A 4 8.449 6.844 -7.528 1.00 0.00 C ATOM 63 SG CYS A 4 10.214 7.039 -7.193 1.00 0.00 S ATOM 0 H CYS A 4 7.968 5.384 -9.524 1.00 0.00 H new ATOM 0 HA CYS A 4 8.557 4.839 -6.679 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.240 7.197 -8.538 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.887 7.481 -6.845 1.00 0.00 H new ATOM 68 N THR A 5 5.954 4.170 -6.914 1.00 0.00 N ATOM 69 CA THR A 5 4.571 3.925 -6.412 1.00 0.00 C ATOM 70 C THR A 5 4.646 3.478 -4.957 1.00 0.00 C ATOM 71 O THR A 5 5.612 2.865 -4.547 1.00 0.00 O ATOM 72 CB THR A 5 3.885 2.818 -7.248 1.00 0.00 C ATOM 73 OG1 THR A 5 4.918 1.945 -7.691 1.00 0.00 O ATOM 74 CG2 THR A 5 3.294 3.413 -8.528 1.00 0.00 C ATOM 0 H THR A 5 6.403 3.353 -7.329 1.00 0.00 H new ATOM 0 HA THR A 5 3.991 4.844 -6.497 1.00 0.00 H new ATOM 0 HB THR A 5 3.113 2.334 -6.649 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.528 1.223 -8.226 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.814 2.625 -9.108 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.557 4.173 -8.269 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.090 3.866 -9.120 1.00 0.00 H new ATOM 82 N ASN A 6 3.612 3.807 -4.233 1.00 0.00 N ATOM 83 CA ASN A 6 3.519 3.445 -2.784 1.00 0.00 C ATOM 84 C ASN A 6 2.377 2.432 -2.624 1.00 0.00 C ATOM 85 O ASN A 6 1.912 1.879 -3.603 1.00 0.00 O ATOM 86 CB ASN A 6 3.256 4.756 -1.975 1.00 0.00 C ATOM 87 CG ASN A 6 1.830 5.324 -2.168 1.00 0.00 C ATOM 88 OD1 ASN A 6 0.958 4.718 -2.758 1.00 0.00 O ATOM 89 ND2 ASN A 6 1.543 6.500 -1.680 1.00 0.00 N ATOM 0 H ASN A 6 2.808 4.323 -4.590 1.00 0.00 H new ATOM 0 HA ASN A 6 4.437 2.991 -2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.420 4.559 -0.916 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.983 5.511 -2.275 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.607 6.887 -1.799 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.255 7.032 -1.180 1.00 0.00 H new ATOM 96 N CYS A 7 1.959 2.220 -1.401 1.00 0.00 N ATOM 97 CA CYS A 7 0.844 1.249 -1.153 1.00 0.00 C ATOM 98 C CYS A 7 -0.362 1.997 -0.568 1.00 0.00 C ATOM 99 O CYS A 7 -1.495 1.606 -0.765 1.00 0.00 O ATOM 100 CB CYS A 7 1.287 0.178 -0.159 1.00 0.00 C ATOM 101 SG CYS A 7 0.511 -1.417 -0.495 1.00 0.00 S ATOM 0 H CYS A 7 2.337 2.672 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 7 0.574 0.777 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.371 0.070 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.037 0.497 0.853 1.00 0.00 H new ATOM 106 N CYS A 8 -0.059 3.058 0.137 1.00 0.00 N ATOM 107 CA CYS A 8 -1.096 3.919 0.788 1.00 0.00 C ATOM 108 C CYS A 8 -2.067 4.395 -0.294 1.00 0.00 C ATOM 109 O CYS A 8 -3.264 4.189 -0.215 1.00 0.00 O ATOM 110 CB CYS A 8 -0.362 5.084 1.435 1.00 0.00 C ATOM 111 SG CYS A 8 -1.288 6.491 2.091 1.00 0.00 S ATOM 0 H CYS A 8 0.898 3.374 0.293 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.669 3.387 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.231 4.677 2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.339 5.474 0.697 1.00 0.00 H new ATOM 116 N ALA A 9 -1.473 5.022 -1.275 1.00 0.00 N ATOM 117 CA ALA A 9 -2.244 5.562 -2.438 1.00 0.00 C ATOM 118 C ALA A 9 -2.391 4.471 -3.518 1.00 0.00 C ATOM 119 O ALA A 9 -2.403 4.756 -4.701 1.00 0.00 O ATOM 120 CB ALA A 9 -1.494 6.784 -3.006 1.00 0.00 C ATOM 0 H ALA A 9 -0.467 5.186 -1.321 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.241 5.866 -2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.046 7.187 -3.855 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.406 7.548 -2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.499 6.481 -3.331 1.00 0.00 H new ATOM 126 N GLY A 10 -2.501 3.242 -3.070 1.00 0.00 N ATOM 127 CA GLY A 10 -2.648 2.084 -4.003 1.00 0.00 C ATOM 128 C GLY A 10 -4.073 1.994 -4.566 1.00 0.00 C ATOM 129 O GLY A 10 -4.499 2.866 -5.299 1.00 0.00 O ATOM 0 H GLY A 10 -2.495 2.991 -2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.937 2.183 -4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.403 1.160 -3.479 1.00 0.00 H new ATOM 133 N THR A 11 -4.766 0.943 -4.199 1.00 0.00 N ATOM 134 CA THR A 11 -6.174 0.720 -4.670 1.00 0.00 C ATOM 135 C THR A 11 -6.942 -0.160 -3.674 1.00 0.00 C ATOM 136 O THR A 11 -6.640 -1.328 -3.540 1.00 0.00 O ATOM 137 CB THR A 11 -6.169 0.022 -6.064 1.00 0.00 C ATOM 138 OG1 THR A 11 -5.073 -0.883 -6.036 1.00 0.00 O ATOM 139 CG2 THR A 11 -5.836 1.002 -7.208 1.00 0.00 C ATOM 0 H THR A 11 -4.409 0.215 -3.580 1.00 0.00 H new ATOM 0 HA THR A 11 -6.664 1.691 -4.746 1.00 0.00 H new ATOM 0 HB THR A 11 -7.149 -0.423 -6.236 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.342 -1.736 -6.437 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.845 0.468 -8.158 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.579 1.799 -7.232 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.848 1.432 -7.043 1.00 0.00 H new ATOM 147 N LYS A 12 -7.911 0.429 -3.011 1.00 0.00 N ATOM 148 CA LYS A 12 -8.751 -0.301 -2.004 1.00 0.00 C ATOM 149 C LYS A 12 -9.244 -1.675 -2.496 1.00 0.00 C ATOM 150 O LYS A 12 -10.208 -1.764 -3.234 1.00 0.00 O ATOM 151 CB LYS A 12 -9.979 0.578 -1.633 1.00 0.00 C ATOM 152 CG LYS A 12 -9.781 1.229 -0.250 1.00 0.00 C ATOM 153 CD LYS A 12 -9.983 0.205 0.891 1.00 0.00 C ATOM 154 CE LYS A 12 -10.306 0.968 2.191 1.00 0.00 C ATOM 155 NZ LYS A 12 -10.311 0.025 3.344 1.00 0.00 N ATOM 0 H LYS A 12 -8.161 1.411 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.117 -0.485 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.121 1.351 -2.388 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.882 -0.032 -1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.779 1.654 -0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.485 2.053 -0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.794 -0.480 0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.084 -0.398 1.021 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.568 1.753 2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.277 1.456 2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.462 0.555 4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.076 -0.669 3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.398 -0.471 3.391 1.00 0.00 H new ATOM 169 N GLY A 13 -8.549 -2.698 -2.067 1.00 0.00 N ATOM 170 CA GLY A 13 -8.914 -4.099 -2.457 1.00 0.00 C ATOM 171 C GLY A 13 -7.776 -4.911 -3.088 1.00 0.00 C ATOM 172 O GLY A 13 -7.819 -6.126 -3.038 1.00 0.00 O ATOM 0 H GLY A 13 -7.735 -2.624 -1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.269 -4.626 -1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.746 -4.060 -3.160 1.00 0.00 H new ATOM 176 N CYS A 14 -6.797 -4.252 -3.658 1.00 0.00 N ATOM 177 CA CYS A 14 -5.667 -5.003 -4.291 1.00 0.00 C ATOM 178 C CYS A 14 -4.590 -5.334 -3.257 1.00 0.00 C ATOM 179 O CYS A 14 -4.320 -4.545 -2.374 1.00 0.00 O ATOM 180 CB CYS A 14 -5.071 -4.150 -5.410 1.00 0.00 C ATOM 181 SG CYS A 14 -6.094 -3.904 -6.883 1.00 0.00 S ATOM 0 H CYS A 14 -6.731 -3.236 -3.713 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.045 -5.941 -4.699 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.828 -3.171 -4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.132 -4.607 -5.721 1.00 0.00 H new ATOM 186 N LYS A 15 -4.011 -6.499 -3.405 1.00 0.00 N ATOM 187 CA LYS A 15 -2.939 -6.947 -2.465 1.00 0.00 C ATOM 188 C LYS A 15 -1.583 -6.653 -3.111 1.00 0.00 C ATOM 189 O LYS A 15 -1.098 -7.421 -3.918 1.00 0.00 O ATOM 190 CB LYS A 15 -3.121 -8.459 -2.201 1.00 0.00 C ATOM 191 CG LYS A 15 -4.550 -8.715 -1.655 1.00 0.00 C ATOM 192 CD LYS A 15 -4.585 -10.033 -0.847 1.00 0.00 C ATOM 193 CE LYS A 15 -4.288 -9.740 0.634 1.00 0.00 C ATOM 194 NZ LYS A 15 -4.197 -11.017 1.396 1.00 0.00 N ATOM 0 H LYS A 15 -4.238 -7.165 -4.144 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.994 -6.421 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.964 -9.022 -3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.377 -8.807 -1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.860 -7.884 -1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.259 -8.768 -2.481 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.562 -10.506 -0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.850 -10.734 -1.244 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.354 -9.186 0.724 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.073 -9.111 1.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.996 -10.811 2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.099 -11.530 1.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.433 -11.602 1.003 1.00 0.00 H new ATOM 208 N TYR A 16 -1.009 -5.538 -2.731 1.00 0.00 N ATOM 209 CA TYR A 16 0.317 -5.133 -3.289 1.00 0.00 C ATOM 210 C TYR A 16 1.333 -6.199 -2.888 1.00 0.00 C ATOM 211 O TYR A 16 1.536 -6.483 -1.727 1.00 0.00 O ATOM 212 CB TYR A 16 0.652 -3.750 -2.719 1.00 0.00 C ATOM 213 CG TYR A 16 -0.041 -2.710 -3.618 1.00 0.00 C ATOM 214 CD1 TYR A 16 -1.418 -2.572 -3.594 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.695 -1.910 -4.469 1.00 0.00 C ATOM 216 CE1 TYR A 16 -2.046 -1.652 -4.407 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.066 -0.990 -5.282 1.00 0.00 C ATOM 218 CZ TYR A 16 -1.308 -0.856 -5.257 1.00 0.00 C ATOM 219 OH TYR A 16 -1.935 0.060 -6.075 1.00 0.00 O ATOM 0 H TYR A 16 -1.406 -4.887 -2.053 1.00 0.00 H new ATOM 0 HA TYR A 16 0.320 -5.060 -4.377 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.304 -3.663 -1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.730 -3.590 -2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.006 -3.191 -2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.770 -2.005 -4.498 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.121 -1.555 -4.378 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.653 -0.370 -5.943 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.894 -0.139 -6.114 1.00 0.00 H new ATOM 229 N PHE A 17 1.946 -6.756 -3.894 1.00 0.00 N ATOM 230 CA PHE A 17 2.955 -7.827 -3.700 1.00 0.00 C ATOM 231 C PHE A 17 4.206 -7.603 -4.563 1.00 0.00 C ATOM 232 O PHE A 17 4.202 -6.847 -5.520 1.00 0.00 O ATOM 233 CB PHE A 17 2.136 -9.104 -4.007 1.00 0.00 C ATOM 234 CG PHE A 17 2.906 -10.274 -4.610 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.464 -10.162 -5.865 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.030 -11.459 -3.913 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.133 -11.221 -6.416 1.00 0.00 C ATOM 238 CE2 PHE A 17 3.701 -12.522 -4.464 1.00 0.00 C ATOM 239 CZ PHE A 17 4.254 -12.401 -5.721 1.00 0.00 C ATOM 0 H PHE A 17 1.783 -6.504 -4.869 1.00 0.00 H new ATOM 0 HA PHE A 17 3.396 -7.874 -2.704 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.670 -9.442 -3.081 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.330 -8.837 -4.690 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.373 -9.237 -6.415 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.596 -11.550 -2.928 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.568 -11.129 -7.400 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.795 -13.448 -3.916 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.783 -13.234 -6.160 1.00 0.00 H new ATOM 249 N SER A 18 5.244 -8.303 -4.170 1.00 0.00 N ATOM 250 CA SER A 18 6.563 -8.232 -4.864 1.00 0.00 C ATOM 251 C SER A 18 6.860 -9.522 -5.641 1.00 0.00 C ATOM 252 O SER A 18 6.748 -10.619 -5.123 1.00 0.00 O ATOM 253 CB SER A 18 7.656 -7.989 -3.814 1.00 0.00 C ATOM 254 OG SER A 18 8.881 -8.188 -4.510 1.00 0.00 O ATOM 0 H SER A 18 5.227 -8.939 -3.372 1.00 0.00 H new ATOM 0 HA SER A 18 6.539 -7.414 -5.584 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.593 -6.981 -3.404 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.560 -8.680 -2.977 1.00 0.00 H new ATOM 0 HG SER A 18 9.222 -7.325 -4.826 1.00 0.00 H new ATOM 260 N ASP A 19 7.252 -9.291 -6.868 1.00 0.00 N ATOM 261 CA ASP A 19 7.611 -10.356 -7.857 1.00 0.00 C ATOM 262 C ASP A 19 8.508 -11.472 -7.307 1.00 0.00 C ATOM 263 O ASP A 19 8.536 -12.550 -7.870 1.00 0.00 O ATOM 264 CB ASP A 19 8.327 -9.698 -9.065 1.00 0.00 C ATOM 265 CG ASP A 19 9.359 -8.622 -8.628 1.00 0.00 C ATOM 266 OD1 ASP A 19 9.964 -8.786 -7.579 1.00 0.00 O ATOM 267 OD2 ASP A 19 9.486 -7.675 -9.387 1.00 0.00 O ATOM 0 H ASP A 19 7.343 -8.348 -7.246 1.00 0.00 H new ATOM 0 HA ASP A 19 6.671 -10.832 -8.137 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.833 -10.468 -9.647 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.584 -9.241 -9.719 1.00 0.00 H new ATOM 272 N ASP A 20 9.209 -11.188 -6.236 1.00 0.00 N ATOM 273 CA ASP A 20 10.113 -12.212 -5.624 1.00 0.00 C ATOM 274 C ASP A 20 9.341 -13.516 -5.337 1.00 0.00 C ATOM 275 O ASP A 20 9.898 -14.596 -5.367 1.00 0.00 O ATOM 276 CB ASP A 20 10.693 -11.626 -4.318 1.00 0.00 C ATOM 277 CG ASP A 20 9.635 -11.707 -3.200 1.00 0.00 C ATOM 278 OD1 ASP A 20 8.783 -10.836 -3.189 1.00 0.00 O ATOM 279 OD2 ASP A 20 9.730 -12.642 -2.424 1.00 0.00 O ATOM 0 H ASP A 20 9.194 -10.287 -5.758 1.00 0.00 H new ATOM 0 HA ASP A 20 10.921 -12.454 -6.314 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.588 -12.176 -4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.993 -10.590 -4.474 1.00 0.00 H new ATOM 284 N GLY A 21 8.072 -13.334 -5.066 1.00 0.00 N ATOM 285 CA GLY A 21 7.151 -14.460 -4.759 1.00 0.00 C ATOM 286 C GLY A 21 6.596 -14.259 -3.351 1.00 0.00 C ATOM 287 O GLY A 21 6.301 -15.228 -2.678 1.00 0.00 O ATOM 0 H GLY A 21 7.627 -12.417 -5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.339 -14.494 -5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.679 -15.411 -4.826 1.00 0.00 H new ATOM 291 N THR A 22 6.467 -13.016 -2.937 1.00 0.00 N ATOM 292 CA THR A 22 5.933 -12.736 -1.568 1.00 0.00 C ATOM 293 C THR A 22 5.101 -11.450 -1.525 1.00 0.00 C ATOM 294 O THR A 22 5.357 -10.498 -2.236 1.00 0.00 O ATOM 295 CB THR A 22 7.115 -12.612 -0.608 1.00 0.00 C ATOM 296 OG1 THR A 22 7.763 -13.876 -0.642 1.00 0.00 O ATOM 297 CG2 THR A 22 6.684 -12.448 0.866 1.00 0.00 C ATOM 0 H THR A 22 6.708 -12.191 -3.487 1.00 0.00 H new ATOM 0 HA THR A 22 5.276 -13.556 -1.279 1.00 0.00 H new ATOM 0 HB THR A 22 7.710 -11.750 -0.909 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.565 -13.818 -1.203 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.569 -12.365 1.497 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.079 -11.547 0.970 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.100 -13.315 1.173 1.00 0.00 H new ATOM 305 N PHE A 23 4.114 -11.479 -0.669 1.00 0.00 N ATOM 306 CA PHE A 23 3.197 -10.316 -0.481 1.00 0.00 C ATOM 307 C PHE A 23 3.990 -9.190 0.204 1.00 0.00 C ATOM 308 O PHE A 23 4.998 -9.453 0.832 1.00 0.00 O ATOM 309 CB PHE A 23 2.029 -10.828 0.364 1.00 0.00 C ATOM 310 CG PHE A 23 1.208 -9.676 0.969 1.00 0.00 C ATOM 311 CD1 PHE A 23 1.569 -9.108 2.179 1.00 0.00 C ATOM 312 CD2 PHE A 23 0.097 -9.194 0.306 1.00 0.00 C ATOM 313 CE1 PHE A 23 0.830 -8.075 2.716 1.00 0.00 C ATOM 314 CE2 PHE A 23 -0.641 -8.164 0.844 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.277 -7.602 2.048 1.00 0.00 C ATOM 0 H PHE A 23 3.900 -12.282 -0.077 1.00 0.00 H new ATOM 0 HA PHE A 23 2.805 -9.908 -1.413 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.381 -11.451 -0.253 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.411 -11.461 1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.436 -9.477 2.706 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.195 -9.627 -0.639 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.119 -7.637 3.660 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.510 -7.795 0.320 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.858 -6.793 2.466 1.00 0.00 H new ATOM 325 N VAL A 24 3.522 -7.973 0.073 1.00 0.00 N ATOM 326 CA VAL A 24 4.233 -6.815 0.699 1.00 0.00 C ATOM 327 C VAL A 24 3.317 -5.903 1.527 1.00 0.00 C ATOM 328 O VAL A 24 3.628 -5.569 2.654 1.00 0.00 O ATOM 329 CB VAL A 24 4.903 -6.021 -0.460 1.00 0.00 C ATOM 330 CG1 VAL A 24 5.381 -4.625 -0.011 1.00 0.00 C ATOM 331 CG2 VAL A 24 6.110 -6.812 -1.001 1.00 0.00 C ATOM 0 H VAL A 24 2.676 -7.731 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 24 4.966 -7.192 1.412 1.00 0.00 H new ATOM 0 HB VAL A 24 4.151 -5.887 -1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.841 -4.110 -0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.529 -4.046 0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.111 -4.731 0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.577 -6.254 -1.812 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.834 -6.963 -0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.774 -7.780 -1.373 1.00 0.00 H new ATOM 341 N CYS A 25 2.215 -5.535 0.930 1.00 0.00 N ATOM 342 CA CYS A 25 1.222 -4.632 1.595 1.00 0.00 C ATOM 343 C CYS A 25 -0.118 -4.701 0.829 1.00 0.00 C ATOM 344 O CYS A 25 -0.268 -5.462 -0.107 1.00 0.00 O ATOM 345 CB CYS A 25 1.800 -3.222 1.543 1.00 0.00 C ATOM 346 SG CYS A 25 2.022 -2.715 -0.178 1.00 0.00 S ATOM 0 H CYS A 25 1.953 -5.827 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 25 1.037 -4.926 2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.134 -2.527 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.755 -3.191 2.067 1.00 0.00 H new ATOM 351 N GLU A 26 -1.054 -3.893 1.254 1.00 0.00 N ATOM 352 CA GLU A 26 -2.397 -3.855 0.600 1.00 0.00 C ATOM 353 C GLU A 26 -2.791 -2.410 0.283 1.00 0.00 C ATOM 354 O GLU A 26 -2.602 -1.519 1.087 1.00 0.00 O ATOM 355 CB GLU A 26 -3.432 -4.480 1.549 1.00 0.00 C ATOM 356 CG GLU A 26 -3.801 -5.896 1.067 1.00 0.00 C ATOM 357 CD GLU A 26 -4.294 -6.737 2.253 1.00 0.00 C ATOM 358 OE1 GLU A 26 -5.482 -6.654 2.523 1.00 0.00 O ATOM 359 OE2 GLU A 26 -3.454 -7.417 2.823 1.00 0.00 O ATOM 0 H GLU A 26 -0.944 -3.249 2.037 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.362 -4.418 -0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.029 -4.525 2.561 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.325 -3.856 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.576 -5.839 0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.934 -6.371 0.608 1.00 0.00 H new ATOM 366 N GLY A 27 -3.329 -2.239 -0.896 1.00 0.00 N ATOM 367 CA GLY A 27 -3.775 -0.894 -1.359 1.00 0.00 C ATOM 368 C GLY A 27 -5.024 -0.512 -0.566 1.00 0.00 C ATOM 369 O GLY A 27 -6.035 -1.175 -0.695 1.00 0.00 O ATOM 0 H GLY A 27 -3.480 -2.990 -1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.986 -0.157 -1.206 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.992 -0.911 -2.427 1.00 0.00 H new ATOM 373 N GLU A 28 -4.907 0.529 0.224 1.00 0.00 N ATOM 374 CA GLU A 28 -6.051 1.017 1.064 1.00 0.00 C ATOM 375 C GLU A 28 -6.572 2.416 0.676 1.00 0.00 C ATOM 376 O GLU A 28 -7.127 3.119 1.500 1.00 0.00 O ATOM 377 CB GLU A 28 -5.587 1.011 2.545 1.00 0.00 C ATOM 378 CG GLU A 28 -5.279 -0.432 3.035 1.00 0.00 C ATOM 379 CD GLU A 28 -6.411 -1.404 2.647 1.00 0.00 C ATOM 380 OE1 GLU A 28 -7.503 -1.202 3.153 1.00 0.00 O ATOM 381 OE2 GLU A 28 -6.129 -2.292 1.862 1.00 0.00 O ATOM 0 H GLU A 28 -4.050 1.073 0.325 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.893 0.345 0.898 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.697 1.631 2.652 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.361 1.453 3.173 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.338 -0.773 2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.151 -0.432 4.117 1.00 0.00 H new ATOM 388 N SER A 29 -6.388 2.794 -0.563 1.00 0.00 N ATOM 389 CA SER A 29 -6.871 4.141 -1.023 1.00 0.00 C ATOM 390 C SER A 29 -8.271 3.962 -1.609 1.00 0.00 C ATOM 391 O SER A 29 -8.431 3.375 -2.664 1.00 0.00 O ATOM 392 CB SER A 29 -5.923 4.719 -2.104 1.00 0.00 C ATOM 393 OG SER A 29 -5.220 3.613 -2.643 1.00 0.00 O ATOM 0 H SER A 29 -5.926 2.233 -1.278 1.00 0.00 H new ATOM 0 HA SER A 29 -6.889 4.835 -0.183 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.487 5.238 -2.879 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.235 5.445 -1.671 1.00 0.00 H new ATOM 0 HG SER A 29 -5.858 2.977 -3.029 1.00 0.00 H new ATOM 399 N ASP A 30 -9.241 4.472 -0.892 1.00 0.00 N ATOM 400 CA ASP A 30 -10.663 4.381 -1.330 1.00 0.00 C ATOM 401 C ASP A 30 -11.021 5.578 -2.230 1.00 0.00 C ATOM 402 O ASP A 30 -10.632 6.683 -1.910 1.00 0.00 O ATOM 403 CB ASP A 30 -11.563 4.384 -0.088 1.00 0.00 C ATOM 404 CG ASP A 30 -12.916 3.755 -0.452 1.00 0.00 C ATOM 405 OD1 ASP A 30 -13.707 4.475 -1.040 1.00 0.00 O ATOM 406 OD2 ASP A 30 -13.081 2.590 -0.128 1.00 0.00 O ATOM 0 H ASP A 30 -9.102 4.956 -0.005 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.810 3.462 -1.898 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.092 3.824 0.720 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.706 5.403 0.272 1.00 0.00 H new ATOM 411 N PRO A 31 -11.737 5.350 -3.313 1.00 0.00 N ATOM 412 CA PRO A 31 -12.366 6.454 -4.089 1.00 0.00 C ATOM 413 C PRO A 31 -13.525 7.077 -3.282 1.00 0.00 C ATOM 414 O PRO A 31 -14.687 6.909 -3.601 1.00 0.00 O ATOM 415 CB PRO A 31 -12.820 5.808 -5.411 1.00 0.00 C ATOM 416 CG PRO A 31 -12.772 4.270 -5.198 1.00 0.00 C ATOM 417 CD PRO A 31 -11.995 4.002 -3.893 1.00 0.00 C ATOM 0 HA PRO A 31 -11.686 7.281 -4.292 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.828 6.131 -5.673 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -12.167 6.105 -6.231 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -13.780 3.861 -5.134 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -12.283 3.782 -6.041 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.575 3.383 -3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -11.063 3.472 -4.090 1.00 0.00 H new ATOM 425 N ARG A 32 -13.138 7.780 -2.245 1.00 0.00 N ATOM 426 CA ARG A 32 -14.084 8.475 -1.320 1.00 0.00 C ATOM 427 C ARG A 32 -13.325 8.974 -0.084 1.00 0.00 C ATOM 428 O ARG A 32 -13.713 9.975 0.488 1.00 0.00 O ATOM 429 CB ARG A 32 -15.214 7.514 -0.844 1.00 0.00 C ATOM 430 CG ARG A 32 -16.551 8.015 -1.413 1.00 0.00 C ATOM 431 CD ARG A 32 -17.628 6.924 -1.274 1.00 0.00 C ATOM 432 NE ARG A 32 -18.556 7.055 -2.436 1.00 0.00 N ATOM 433 CZ ARG A 32 -18.616 6.118 -3.345 1.00 0.00 C ATOM 434 NH1 ARG A 32 -17.548 5.812 -4.031 1.00 0.00 N ATOM 435 NH2 ARG A 32 -19.753 5.512 -3.541 1.00 0.00 N ATOM 0 H ARG A 32 -12.157 7.904 -1.993 1.00 0.00 H new ATOM 0 HA ARG A 32 -14.528 9.309 -1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -15.015 6.497 -1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.253 7.485 0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -16.865 8.916 -0.885 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -16.430 8.286 -2.462 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -17.171 5.935 -1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -18.171 7.039 -0.336 1.00 0.00 H new ATOM 0 HE ARG A 32 -19.147 7.882 -2.521 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.672 6.304 -3.856 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.590 5.081 -4.741 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -20.571 5.772 -2.990 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -19.825 4.777 -4.245 1.00 0.00 H new ATOM 449 N ASN A 33 -12.274 8.282 0.301 1.00 0.00 N ATOM 450 CA ASN A 33 -11.505 8.730 1.503 1.00 0.00 C ATOM 451 C ASN A 33 -10.374 9.707 1.111 1.00 0.00 C ATOM 452 O ASN A 33 -9.749 9.523 0.084 1.00 0.00 O ATOM 453 CB ASN A 33 -10.932 7.469 2.242 1.00 0.00 C ATOM 454 CG ASN A 33 -9.805 6.698 1.523 1.00 0.00 C ATOM 455 OD1 ASN A 33 -9.401 6.987 0.417 1.00 0.00 O ATOM 456 ND2 ASN A 33 -9.275 5.687 2.158 1.00 0.00 N ATOM 0 H ASN A 33 -11.923 7.442 -0.158 1.00 0.00 H new ATOM 0 HA ASN A 33 -12.173 9.269 2.175 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.560 7.785 3.217 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -11.755 6.778 2.424 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.527 5.147 1.723 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.609 5.437 3.089 1.00 0.00 H new ATOM 463 N PRO A 34 -10.141 10.722 1.918 1.00 0.00 N ATOM 464 CA PRO A 34 -8.985 11.640 1.742 1.00 0.00 C ATOM 465 C PRO A 34 -7.675 10.959 2.192 1.00 0.00 C ATOM 466 O PRO A 34 -7.082 11.340 3.184 1.00 0.00 O ATOM 467 CB PRO A 34 -9.343 12.883 2.575 1.00 0.00 C ATOM 468 CG PRO A 34 -10.415 12.417 3.601 1.00 0.00 C ATOM 469 CD PRO A 34 -10.993 11.084 3.084 1.00 0.00 C ATOM 0 HA PRO A 34 -8.808 11.914 0.702 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.463 13.279 3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.731 13.680 1.940 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.972 12.287 4.588 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.202 13.164 3.701 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.957 10.313 3.854 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.037 11.194 2.791 1.00 0.00 H new ATOM 477 N LYS A 35 -7.260 9.962 1.448 1.00 0.00 N ATOM 478 CA LYS A 35 -6.002 9.233 1.795 1.00 0.00 C ATOM 479 C LYS A 35 -4.776 10.062 1.368 1.00 0.00 C ATOM 480 O LYS A 35 -4.242 9.897 0.287 1.00 0.00 O ATOM 481 CB LYS A 35 -6.019 7.859 1.080 1.00 0.00 C ATOM 482 CG LYS A 35 -4.847 6.977 1.608 1.00 0.00 C ATOM 483 CD LYS A 35 -5.391 5.686 2.252 1.00 0.00 C ATOM 484 CE LYS A 35 -5.965 5.968 3.656 1.00 0.00 C ATOM 485 NZ LYS A 35 -7.077 5.016 3.941 1.00 0.00 N ATOM 0 H LYS A 35 -7.740 9.622 0.615 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.939 9.079 2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.971 7.359 1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.926 7.998 0.003 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.175 6.726 0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.263 7.537 2.339 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.167 5.258 1.617 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.593 4.947 2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.182 5.865 4.408 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.328 6.994 3.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.929 5.548 4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.276 4.450 3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.802 4.385 4.721 1.00 0.00 H new ATOM 499 N ALA A 36 -4.375 10.938 2.255 1.00 0.00 N ATOM 500 CA ALA A 36 -3.197 11.821 1.995 1.00 0.00 C ATOM 501 C ALA A 36 -1.922 11.007 2.252 1.00 0.00 C ATOM 502 O ALA A 36 -1.540 10.782 3.385 1.00 0.00 O ATOM 503 CB ALA A 36 -3.273 13.029 2.941 1.00 0.00 C ATOM 0 H ALA A 36 -4.821 11.080 3.161 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.190 12.181 0.966 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.420 13.684 2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.196 13.578 2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.257 12.683 3.975 1.00 0.00 H new ATOM 509 N CYS A 37 -1.307 10.592 1.172 1.00 0.00 N ATOM 510 CA CYS A 37 -0.051 9.783 1.254 1.00 0.00 C ATOM 511 C CYS A 37 1.217 10.590 0.906 1.00 0.00 C ATOM 512 O CYS A 37 1.148 11.523 0.129 1.00 0.00 O ATOM 513 CB CYS A 37 -0.169 8.610 0.296 1.00 0.00 C ATOM 514 SG CYS A 37 -1.638 7.565 0.417 1.00 0.00 S ATOM 0 H CYS A 37 -1.627 10.783 0.223 1.00 0.00 H new ATOM 0 HA CYS A 37 0.057 9.452 2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.120 9.002 -0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.706 7.975 0.435 1.00 0.00 H new ATOM 519 N PRO A 38 2.339 10.215 1.487 1.00 0.00 N ATOM 520 CA PRO A 38 3.674 10.545 0.924 1.00 0.00 C ATOM 521 C PRO A 38 3.925 9.751 -0.370 1.00 0.00 C ATOM 522 O PRO A 38 3.315 8.724 -0.599 1.00 0.00 O ATOM 523 CB PRO A 38 4.689 10.197 2.020 1.00 0.00 C ATOM 524 CG PRO A 38 3.901 9.481 3.158 1.00 0.00 C ATOM 525 CD PRO A 38 2.413 9.441 2.755 1.00 0.00 C ATOM 0 HA PRO A 38 3.754 11.597 0.649 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.474 9.550 1.628 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.176 11.097 2.395 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.282 8.471 3.308 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.026 10.013 4.101 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.070 8.416 2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.783 9.884 3.526 1.00 0.00 H new ATOM 533 N ARG A 39 4.824 10.263 -1.172 1.00 0.00 N ATOM 534 CA ARG A 39 5.180 9.607 -2.470 1.00 0.00 C ATOM 535 C ARG A 39 6.291 8.566 -2.236 1.00 0.00 C ATOM 536 O ARG A 39 7.378 8.650 -2.777 1.00 0.00 O ATOM 537 CB ARG A 39 5.635 10.719 -3.460 1.00 0.00 C ATOM 538 CG ARG A 39 6.808 11.563 -2.871 1.00 0.00 C ATOM 539 CD ARG A 39 6.404 13.046 -2.773 1.00 0.00 C ATOM 540 NE ARG A 39 5.406 13.194 -1.672 1.00 0.00 N ATOM 541 CZ ARG A 39 5.316 14.324 -1.024 1.00 0.00 C ATOM 542 NH1 ARG A 39 6.273 14.661 -0.205 1.00 0.00 N ATOM 543 NH2 ARG A 39 4.271 15.079 -1.221 1.00 0.00 N ATOM 0 H ARG A 39 5.336 11.124 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 39 4.324 9.081 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.948 10.265 -4.400 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.793 11.373 -3.687 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.076 11.186 -1.884 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.691 11.461 -3.502 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.279 13.665 -2.576 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.979 13.386 -3.717 1.00 0.00 H new ATOM 0 HE ARG A 39 4.796 12.414 -1.427 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.076 14.045 -0.078 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.218 15.540 0.309 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.543 14.783 -1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.181 15.966 -0.725 1.00 0.00 H new ATOM 557 N ASN A 40 5.960 7.600 -1.416 1.00 0.00 N ATOM 558 CA ASN A 40 6.918 6.504 -1.074 1.00 0.00 C ATOM 559 C ASN A 40 7.269 5.683 -2.322 1.00 0.00 C ATOM 560 O ASN A 40 6.445 4.960 -2.847 1.00 0.00 O ATOM 561 CB ASN A 40 6.279 5.584 -0.002 1.00 0.00 C ATOM 562 CG ASN A 40 5.521 6.425 1.035 1.00 0.00 C ATOM 563 OD1 ASN A 40 4.336 6.663 0.909 1.00 0.00 O ATOM 564 ND2 ASN A 40 6.170 6.890 2.067 1.00 0.00 N ATOM 0 H ASN A 40 5.050 7.524 -0.961 1.00 0.00 H new ATOM 0 HA ASN A 40 7.836 6.944 -0.684 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.597 4.879 -0.477 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.053 4.996 0.491 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.683 7.452 2.765 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.165 6.692 2.176 1.00 0.00 H new ATOM 571 N CYS A 41 8.496 5.830 -2.760 1.00 0.00 N ATOM 572 CA CYS A 41 8.963 5.086 -3.967 1.00 0.00 C ATOM 573 C CYS A 41 9.182 3.616 -3.586 1.00 0.00 C ATOM 574 O CYS A 41 10.035 3.327 -2.767 1.00 0.00 O ATOM 575 CB CYS A 41 10.284 5.718 -4.468 1.00 0.00 C ATOM 576 SG CYS A 41 10.193 7.371 -5.201 1.00 0.00 S ATOM 0 H CYS A 41 9.195 6.436 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 41 8.221 5.142 -4.763 1.00 0.00 H new ATOM 0 HB2 CYS A 41 10.977 5.760 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.720 5.046 -5.207 1.00 0.00 H new ATOM 581 N ASP A 42 8.411 2.736 -4.182 1.00 0.00 N ATOM 582 CA ASP A 42 8.544 1.274 -3.883 1.00 0.00 C ATOM 583 C ASP A 42 8.870 0.422 -5.141 1.00 0.00 C ATOM 584 O ASP A 42 8.017 -0.279 -5.653 1.00 0.00 O ATOM 585 CB ASP A 42 7.207 0.805 -3.223 1.00 0.00 C ATOM 586 CG ASP A 42 7.460 -0.481 -2.413 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.854 -1.444 -3.049 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.251 -0.447 -1.213 1.00 0.00 O ATOM 0 H ASP A 42 7.692 2.970 -4.866 1.00 0.00 H new ATOM 0 HA ASP A 42 9.388 1.127 -3.209 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.816 1.587 -2.572 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.454 0.623 -3.990 1.00 0.00 H new ATOM 593 N PRO A 43 10.102 0.494 -5.604 1.00 0.00 N ATOM 594 CA PRO A 43 10.589 -0.370 -6.714 1.00 0.00 C ATOM 595 C PRO A 43 10.531 -1.856 -6.331 1.00 0.00 C ATOM 596 O PRO A 43 10.430 -2.715 -7.186 1.00 0.00 O ATOM 597 CB PRO A 43 12.026 0.086 -7.011 1.00 0.00 C ATOM 598 CG PRO A 43 12.349 1.247 -6.031 1.00 0.00 C ATOM 599 CD PRO A 43 11.140 1.426 -5.091 1.00 0.00 C ATOM 0 HA PRO A 43 9.960 -0.270 -7.599 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.727 -0.738 -6.876 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.119 0.418 -8.045 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.248 1.023 -5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.544 2.168 -6.581 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.405 1.190 -4.060 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.783 2.456 -5.101 1.00 0.00 H new ATOM 607 N ARG A 44 10.599 -2.098 -5.045 1.00 0.00 N ATOM 608 CA ARG A 44 10.556 -3.492 -4.511 1.00 0.00 C ATOM 609 C ARG A 44 9.244 -4.193 -4.905 1.00 0.00 C ATOM 610 O ARG A 44 9.233 -5.396 -5.085 1.00 0.00 O ATOM 611 CB ARG A 44 10.714 -3.399 -2.979 1.00 0.00 C ATOM 612 CG ARG A 44 10.758 -4.807 -2.331 1.00 0.00 C ATOM 613 CD ARG A 44 10.894 -4.667 -0.790 1.00 0.00 C ATOM 614 NE ARG A 44 9.534 -4.662 -0.166 1.00 0.00 N ATOM 615 CZ ARG A 44 8.701 -3.689 -0.421 1.00 0.00 C ATOM 616 NH1 ARG A 44 7.954 -3.774 -1.484 1.00 0.00 N ATOM 617 NH2 ARG A 44 8.642 -2.668 0.388 1.00 0.00 N ATOM 0 H ARG A 44 10.684 -1.374 -4.331 1.00 0.00 H new ATOM 0 HA ARG A 44 11.361 -4.093 -4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.628 -2.857 -2.738 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.885 -2.829 -2.560 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.852 -5.360 -2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.598 -5.376 -2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.486 -5.491 -0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.422 -3.746 -0.543 1.00 0.00 H new ATOM 0 HE ARG A 44 9.257 -5.419 0.459 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.027 -4.587 -2.095 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.295 -3.027 -1.705 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.243 -2.634 1.211 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.995 -1.903 0.197 1.00 0.00 H new ATOM 631 N ILE A 45 8.185 -3.429 -5.030 1.00 0.00 N ATOM 632 CA ILE A 45 6.860 -4.012 -5.410 1.00 0.00 C ATOM 633 C ILE A 45 6.867 -4.298 -6.917 1.00 0.00 C ATOM 634 O ILE A 45 7.624 -3.702 -7.660 1.00 0.00 O ATOM 635 CB ILE A 45 5.737 -2.982 -5.013 1.00 0.00 C ATOM 636 CG1 ILE A 45 5.229 -3.350 -3.593 1.00 0.00 C ATOM 637 CG2 ILE A 45 4.519 -3.005 -5.983 1.00 0.00 C ATOM 638 CD1 ILE A 45 4.624 -2.116 -2.886 1.00 0.00 C ATOM 0 H ILE A 45 8.182 -2.420 -4.884 1.00 0.00 H new ATOM 0 HA ILE A 45 6.667 -4.950 -4.889 1.00 0.00 H new ATOM 0 HB ILE A 45 6.173 -1.984 -5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 45 4.479 -4.138 -3.664 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.053 -3.747 -2.999 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.780 -2.274 -5.656 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.852 -2.759 -6.991 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.071 -3.999 -5.982 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.275 -2.400 -1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.384 -1.340 -2.796 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.786 -1.737 -3.470 1.00 0.00 H new ATOM 650 N ALA A 46 6.012 -5.207 -7.303 1.00 0.00 N ATOM 651 CA ALA A 46 5.889 -5.606 -8.735 1.00 0.00 C ATOM 652 C ALA A 46 4.497 -5.258 -9.247 1.00 0.00 C ATOM 653 O ALA A 46 4.355 -4.729 -10.332 1.00 0.00 O ATOM 654 CB ALA A 46 6.124 -7.102 -8.849 1.00 0.00 C ATOM 0 H ALA A 46 5.380 -5.700 -6.672 1.00 0.00 H new ATOM 0 HA ALA A 46 6.627 -5.072 -9.334 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.037 -7.406 -9.892 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.122 -7.342 -8.484 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.382 -7.633 -8.253 1.00 0.00 H new ATOM 660 N TYR A 47 3.510 -5.568 -8.441 1.00 0.00 N ATOM 661 CA TYR A 47 2.094 -5.275 -8.842 1.00 0.00 C ATOM 662 C TYR A 47 1.125 -5.578 -7.700 1.00 0.00 C ATOM 663 O TYR A 47 1.525 -6.017 -6.642 1.00 0.00 O ATOM 664 CB TYR A 47 1.705 -6.135 -10.086 1.00 0.00 C ATOM 665 CG TYR A 47 2.258 -7.568 -9.966 1.00 0.00 C ATOM 666 CD1 TYR A 47 1.671 -8.488 -9.114 1.00 0.00 C ATOM 667 CD2 TYR A 47 3.353 -7.957 -10.715 1.00 0.00 C ATOM 668 CE1 TYR A 47 2.174 -9.768 -9.016 1.00 0.00 C ATOM 669 CE2 TYR A 47 3.853 -9.237 -10.616 1.00 0.00 C ATOM 670 CZ TYR A 47 3.267 -10.151 -9.766 1.00 0.00 C ATOM 671 OH TYR A 47 3.769 -11.433 -9.670 1.00 0.00 O ATOM 0 H TYR A 47 3.621 -6.009 -7.528 1.00 0.00 H new ATOM 0 HA TYR A 47 2.026 -4.215 -9.087 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.620 -6.168 -10.184 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.093 -5.667 -10.991 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.814 -8.201 -8.523 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.821 -7.250 -11.384 1.00 0.00 H new ATOM 0 HE1 TYR A 47 1.709 -10.477 -8.347 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.709 -9.526 -11.208 1.00 0.00 H new ATOM 0 HH TYR A 47 3.536 -11.811 -8.796 1.00 0.00 H new ATOM 681 N GLY A 48 -0.134 -5.330 -7.955 1.00 0.00 N ATOM 682 CA GLY A 48 -1.192 -5.580 -6.935 1.00 0.00 C ATOM 683 C GLY A 48 -2.033 -6.786 -7.347 1.00 0.00 C ATOM 684 O GLY A 48 -2.760 -6.717 -8.320 1.00 0.00 O ATOM 0 H GLY A 48 -0.477 -4.959 -8.841 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.736 -5.759 -5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.827 -4.700 -6.833 1.00 0.00 H new ATOM 688 N ILE A 49 -1.909 -7.854 -6.599 1.00 0.00 N ATOM 689 CA ILE A 49 -2.688 -9.089 -6.907 1.00 0.00 C ATOM 690 C ILE A 49 -4.103 -8.828 -6.355 1.00 0.00 C ATOM 691 O ILE A 49 -4.404 -9.117 -5.212 1.00 0.00 O ATOM 692 CB ILE A 49 -2.027 -10.317 -6.199 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.544 -10.485 -6.664 1.00 0.00 C ATOM 694 CG2 ILE A 49 -2.833 -11.597 -6.555 1.00 0.00 C ATOM 695 CD1 ILE A 49 0.144 -11.602 -5.854 1.00 0.00 C ATOM 0 H ILE A 49 -1.298 -7.922 -5.785 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.716 -9.311 -7.974 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.035 -10.156 -5.121 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.513 -10.725 -7.727 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.006 -9.546 -6.533 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.380 -12.460 -6.066 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.862 -11.485 -6.214 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.823 -11.745 -7.635 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.176 -11.710 -6.187 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.129 -11.345 -4.795 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.386 -12.542 -6.007 1.00 0.00 H new ATOM 707 N CYS A 50 -4.926 -8.268 -7.206 1.00 0.00 N ATOM 708 CA CYS A 50 -6.336 -7.949 -6.824 1.00 0.00 C ATOM 709 C CYS A 50 -7.231 -9.187 -7.062 1.00 0.00 C ATOM 710 O CYS A 50 -7.113 -9.806 -8.104 1.00 0.00 O ATOM 711 CB CYS A 50 -6.829 -6.767 -7.679 1.00 0.00 C ATOM 712 SG CYS A 50 -5.652 -5.456 -8.101 1.00 0.00 S ATOM 0 H CYS A 50 -4.677 -8.015 -8.162 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.384 -7.679 -5.769 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.221 -7.173 -8.611 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.666 -6.305 -7.155 1.00 0.00 H new ATOM 717 N PRO A 51 -8.090 -9.527 -6.123 1.00 0.00 N ATOM 718 CA PRO A 51 -9.054 -10.647 -6.305 1.00 0.00 C ATOM 719 C PRO A 51 -10.051 -10.336 -7.435 1.00 0.00 C ATOM 720 O PRO A 51 -10.409 -9.192 -7.643 1.00 0.00 O ATOM 721 CB PRO A 51 -9.754 -10.828 -4.953 1.00 0.00 C ATOM 722 CG PRO A 51 -9.298 -9.650 -4.042 1.00 0.00 C ATOM 723 CD PRO A 51 -8.206 -8.863 -4.795 1.00 0.00 C ATOM 0 HA PRO A 51 -8.551 -11.567 -6.602 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -10.837 -10.823 -5.076 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.488 -11.786 -4.506 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.142 -9.001 -3.806 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.912 -10.027 -3.095 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.480 -7.814 -4.902 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.259 -8.891 -4.257 1.00 0.00 H new