USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 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 ALA N :NH3+ -119:sc= 0.0698 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.197 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.146 K(o=-0.15,f=-3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 98:sc= 0.334 USER MOD Single : A 21 THR OG1 : rot 130:sc= -0.265 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.882 USER MOD Single : A 26 SER OG : rot 30:sc= 1.21 USER MOD Single : A 28 SER OG : rot 155:sc= 1.12 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.278 K(o=-0.28,f=-0.86) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 9:sc= 1.01 USER MOD Single : A 36 SER OG : rot 15:sc= 0.0761 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.819 16.133 -4.182 1.00 0.00 N ATOM 2 CA ALA A 1 -13.675 14.893 -3.375 1.00 0.00 C ATOM 3 C ALA A 1 -12.950 15.174 -2.064 1.00 0.00 C ATOM 4 O ALA A 1 -12.332 16.226 -1.898 1.00 0.00 O ATOM 5 CB ALA A 1 -12.932 13.830 -4.171 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.828 16.337 -4.328 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.374 16.928 -3.680 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.355 16.003 -5.104 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.673 14.525 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.833 12.927 -3.569 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.488 13.601 -5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.941 14.200 -4.436 1.00 0.00 H new ATOM 13 N MET A 2 -13.030 14.227 -1.135 1.00 0.00 N ATOM 14 CA MET A 2 -12.382 14.373 0.163 1.00 0.00 C ATOM 15 C MET A 2 -12.462 13.076 0.961 1.00 0.00 C ATOM 16 O MET A 2 -13.358 12.259 0.748 1.00 0.00 O ATOM 17 CB MET A 2 -13.027 15.513 0.954 1.00 0.00 C ATOM 18 CG MET A 2 -12.042 16.297 1.805 1.00 0.00 C ATOM 19 SD MET A 2 -10.821 17.182 0.816 1.00 0.00 S ATOM 20 CE MET A 2 -9.795 17.892 2.100 1.00 0.00 C ATOM 0 H MET A 2 -13.537 13.350 -1.257 1.00 0.00 H new ATOM 0 HA MET A 2 -11.332 14.608 -0.009 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.516 16.195 0.259 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.804 15.102 1.598 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.588 17.009 2.423 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.529 15.614 2.483 1.00 0.00 H new ATOM 0 HE1 MET A 2 -8.992 18.471 1.645 1.00 0.00 H new ATOM 0 HE2 MET A 2 -10.400 18.544 2.730 1.00 0.00 H new ATOM 0 HE3 MET A 2 -9.368 17.094 2.707 1.00 0.00 H new ATOM 30 N ASP A 3 -11.519 12.893 1.880 1.00 0.00 N ATOM 31 CA ASP A 3 -11.483 11.694 2.709 1.00 0.00 C ATOM 32 C ASP A 3 -11.329 10.443 1.851 1.00 0.00 C ATOM 33 O ASP A 3 -11.845 9.378 2.191 1.00 0.00 O ATOM 34 CB ASP A 3 -12.755 11.595 3.553 1.00 0.00 C ATOM 35 CG ASP A 3 -12.499 10.979 4.915 1.00 0.00 C ATOM 36 OD1 ASP A 3 -11.700 11.552 5.685 1.00 0.00 O ATOM 37 OD2 ASP A 3 -13.098 9.923 5.211 1.00 0.00 O ATOM 0 H ASP A 3 -10.770 13.559 2.069 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.620 11.766 3.371 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.181 12.590 3.682 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.495 10.998 3.021 1.00 0.00 H new ATOM 42 N CYS A 4 -10.616 10.579 0.738 1.00 0.00 N ATOM 43 CA CYS A 4 -10.394 9.459 -0.169 1.00 0.00 C ATOM 44 C CYS A 4 -9.097 8.730 0.173 1.00 0.00 C ATOM 45 O CYS A 4 -8.968 7.530 -0.068 1.00 0.00 O ATOM 46 CB CYS A 4 -10.357 9.950 -1.619 1.00 0.00 C ATOM 47 SG CYS A 4 -11.720 9.318 -2.651 1.00 0.00 S ATOM 0 H CYS A 4 -10.182 11.454 0.442 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.221 8.758 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -10.387 11.040 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.408 9.655 -2.068 1.00 0.00 H new ATOM 52 N THR A 5 -8.140 9.461 0.735 1.00 0.00 N ATOM 53 CA THR A 5 -6.856 8.880 1.110 1.00 0.00 C ATOM 54 C THR A 5 -6.134 8.322 -0.113 1.00 0.00 C ATOM 55 O THR A 5 -6.504 7.273 -0.640 1.00 0.00 O ATOM 56 CB THR A 5 -7.056 7.773 2.147 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.292 7.934 2.821 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.964 7.731 3.194 1.00 0.00 C ATOM 0 H THR A 5 -8.229 10.456 0.941 1.00 0.00 H new ATOM 0 HA THR A 5 -6.242 9.669 1.545 1.00 0.00 H new ATOM 0 HB THR A 5 -7.033 6.841 1.583 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.402 7.216 3.479 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.166 6.924 3.898 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.003 7.558 2.710 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.936 8.681 3.729 1.00 0.00 H new ATOM 66 N THR A 6 -5.101 9.031 -0.558 1.00 0.00 N ATOM 67 CA THR A 6 -4.326 8.607 -1.718 1.00 0.00 C ATOM 68 C THR A 6 -2.842 8.517 -1.377 1.00 0.00 C ATOM 69 O THR A 6 -2.290 9.405 -0.727 1.00 0.00 O ATOM 70 CB THR A 6 -4.536 9.579 -2.880 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.847 10.794 -2.649 1.00 0.00 O ATOM 72 CG2 THR A 6 -5.991 9.915 -3.124 1.00 0.00 C ATOM 0 H THR A 6 -4.782 9.901 -0.133 1.00 0.00 H new ATOM 0 HA THR A 6 -4.673 7.617 -2.014 1.00 0.00 H new ATOM 0 HB THR A 6 -4.146 9.066 -3.759 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.993 11.401 -3.404 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.069 10.609 -3.961 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.541 9.003 -3.356 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.413 10.376 -2.231 1.00 0.00 H new ATOM 80 N GLY A 7 -2.202 7.440 -1.818 1.00 0.00 N ATOM 81 CA GLY A 7 -0.789 7.255 -1.548 1.00 0.00 C ATOM 82 C GLY A 7 -0.231 6.002 -2.197 1.00 0.00 C ATOM 83 O GLY A 7 -0.840 5.453 -3.115 1.00 0.00 O ATOM 0 H GLY A 7 -2.637 6.692 -2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.237 8.123 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.632 7.202 -0.471 1.00 0.00 H new ATOM 87 N PRO A 8 0.938 5.523 -1.738 1.00 0.00 N ATOM 88 CA PRO A 8 1.572 4.320 -2.290 1.00 0.00 C ATOM 89 C PRO A 8 0.635 3.116 -2.287 1.00 0.00 C ATOM 90 O PRO A 8 0.315 2.565 -3.340 1.00 0.00 O ATOM 91 CB PRO A 8 2.757 4.076 -1.351 1.00 0.00 C ATOM 92 CG PRO A 8 3.055 5.410 -0.759 1.00 0.00 C ATOM 93 CD PRO A 8 1.733 6.116 -0.647 1.00 0.00 C ATOM 0 HA PRO A 8 1.859 4.456 -3.333 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.507 3.348 -0.579 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.617 3.683 -1.893 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.527 5.307 0.218 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.745 5.971 -1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.269 5.949 0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.841 7.194 -0.768 1.00 0.00 H new ATOM 101 N CYS A 9 0.202 2.712 -1.097 1.00 0.00 N ATOM 102 CA CYS A 9 -0.696 1.570 -0.959 1.00 0.00 C ATOM 103 C CYS A 9 -2.156 2.013 -1.003 1.00 0.00 C ATOM 104 O CYS A 9 -2.950 1.662 -0.130 1.00 0.00 O ATOM 105 CB CYS A 9 -0.411 0.828 0.347 1.00 0.00 C ATOM 106 SG CYS A 9 1.038 -0.274 0.273 1.00 0.00 S ATOM 0 H CYS A 9 0.458 3.157 -0.216 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.519 0.896 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.259 1.558 1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.288 0.240 0.618 1.00 0.00 H new ATOM 111 N CYS A 10 -2.502 2.783 -2.028 1.00 0.00 N ATOM 112 CA CYS A 10 -3.866 3.273 -2.191 1.00 0.00 C ATOM 113 C CYS A 10 -4.227 3.380 -3.669 1.00 0.00 C ATOM 114 O CYS A 10 -3.354 3.551 -4.520 1.00 0.00 O ATOM 115 CB CYS A 10 -4.028 4.633 -1.508 1.00 0.00 C ATOM 116 SG CYS A 10 -4.866 4.555 0.108 1.00 0.00 S ATOM 0 H CYS A 10 -1.857 3.082 -2.759 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.544 2.561 -1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.043 5.080 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.591 5.294 -2.167 1.00 0.00 H new ATOM 121 N ARG A 11 -5.518 3.279 -3.967 1.00 0.00 N ATOM 122 CA ARG A 11 -5.992 3.365 -5.343 1.00 0.00 C ATOM 123 C ARG A 11 -6.444 4.782 -5.678 1.00 0.00 C ATOM 124 O ARG A 11 -7.384 4.979 -6.448 1.00 0.00 O ATOM 125 CB ARG A 11 -7.144 2.383 -5.569 1.00 0.00 C ATOM 126 CG ARG A 11 -6.686 0.990 -5.969 1.00 0.00 C ATOM 127 CD ARG A 11 -7.668 0.334 -6.926 1.00 0.00 C ATOM 128 NE ARG A 11 -7.800 -1.099 -6.678 1.00 0.00 N ATOM 129 CZ ARG A 11 -8.524 -1.617 -5.688 1.00 0.00 C ATOM 130 NH1 ARG A 11 -9.181 -0.823 -4.851 1.00 0.00 N ATOM 131 NH2 ARG A 11 -8.590 -2.932 -5.533 1.00 0.00 N ATOM 0 H ARG A 11 -6.254 3.138 -3.275 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.164 3.103 -6.002 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.736 2.314 -4.656 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.800 2.778 -6.345 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.704 1.049 -6.438 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.577 0.372 -5.078 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.643 0.810 -6.827 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.337 0.495 -7.952 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.309 -1.741 -7.300 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.133 0.190 -4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.734 -1.226 -4.094 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.086 -3.547 -6.172 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.145 -3.329 -4.775 1.00 0.00 H new ATOM 145 N GLN A 12 -5.769 5.769 -5.094 1.00 0.00 N ATOM 146 CA GLN A 12 -6.100 7.172 -5.330 1.00 0.00 C ATOM 147 C GLN A 12 -7.444 7.541 -4.704 1.00 0.00 C ATOM 148 O GLN A 12 -7.972 8.625 -4.950 1.00 0.00 O ATOM 149 CB GLN A 12 -6.135 7.463 -6.829 1.00 0.00 C ATOM 150 CG GLN A 12 -5.702 8.876 -7.187 1.00 0.00 C ATOM 151 CD GLN A 12 -4.195 9.041 -7.190 1.00 0.00 C ATOM 152 OE1 GLN A 12 -3.503 8.543 -6.302 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.679 9.744 -8.191 1.00 0.00 N ATOM 0 H GLN A 12 -4.989 5.623 -4.453 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.325 7.778 -4.860 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.488 6.753 -7.343 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.147 7.298 -7.199 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.094 9.134 -8.171 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.139 9.577 -6.476 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.291 10.139 -8.905 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.671 9.889 -8.246 1.00 0.00 H new ATOM 162 N CYS A 13 -7.994 6.639 -3.896 1.00 0.00 N ATOM 163 CA CYS A 13 -9.276 6.883 -3.243 1.00 0.00 C ATOM 164 C CYS A 13 -9.684 5.707 -2.358 1.00 0.00 C ATOM 165 O CYS A 13 -10.334 5.893 -1.329 1.00 0.00 O ATOM 166 CB CYS A 13 -10.363 7.153 -4.288 1.00 0.00 C ATOM 167 SG CYS A 13 -10.834 8.908 -4.431 1.00 0.00 S ATOM 0 H CYS A 13 -7.574 5.736 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.163 7.761 -2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.015 6.801 -5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.248 6.569 -4.036 1.00 0.00 H new ATOM 172 N LYS A 14 -9.307 4.496 -2.761 1.00 0.00 N ATOM 173 CA LYS A 14 -9.644 3.303 -1.994 1.00 0.00 C ATOM 174 C LYS A 14 -8.387 2.538 -1.599 1.00 0.00 C ATOM 175 O LYS A 14 -7.462 2.391 -2.397 1.00 0.00 O ATOM 176 CB LYS A 14 -10.573 2.397 -2.805 1.00 0.00 C ATOM 177 CG LYS A 14 -11.589 1.651 -1.955 1.00 0.00 C ATOM 178 CD LYS A 14 -12.812 2.507 -1.669 1.00 0.00 C ATOM 179 CE LYS A 14 -13.341 2.271 -0.264 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.865 3.310 0.691 1.00 0.00 N ATOM 0 H LYS A 14 -8.771 4.317 -3.610 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.156 3.618 -1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.102 3.000 -3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.972 1.674 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.894 0.739 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.127 1.349 -1.015 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.557 3.560 -1.791 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.593 2.282 -2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.431 2.267 -0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.024 1.287 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.248 3.113 1.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.826 3.297 0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.188 4.246 0.375 1.00 0.00 H new ATOM 194 N LEU A 15 -8.363 2.049 -0.363 1.00 0.00 N ATOM 195 CA LEU A 15 -7.220 1.294 0.139 1.00 0.00 C ATOM 196 C LEU A 15 -6.842 0.180 -0.831 1.00 0.00 C ATOM 197 O LEU A 15 -7.681 -0.639 -1.207 1.00 0.00 O ATOM 198 CB LEU A 15 -7.535 0.701 1.513 1.00 0.00 C ATOM 199 CG LEU A 15 -7.968 1.715 2.573 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.569 1.005 3.776 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.789 2.578 2.996 1.00 0.00 C ATOM 0 H LEU A 15 -9.122 2.162 0.309 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.376 1.978 0.232 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.325 -0.042 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.652 0.174 1.875 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.731 2.362 2.140 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.871 1.742 4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.439 0.429 3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.828 0.334 4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.114 3.294 3.751 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.005 1.945 3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.402 3.115 2.130 1.00 0.00 H new ATOM 213 N LYS A 16 -5.577 0.155 -1.237 1.00 0.00 N ATOM 214 CA LYS A 16 -5.095 -0.859 -2.166 1.00 0.00 C ATOM 215 C LYS A 16 -5.444 -2.261 -1.668 1.00 0.00 C ATOM 216 O LYS A 16 -5.614 -2.476 -0.468 1.00 0.00 O ATOM 217 CB LYS A 16 -3.581 -0.732 -2.356 1.00 0.00 C ATOM 218 CG LYS A 16 -3.188 0.024 -3.616 1.00 0.00 C ATOM 219 CD LYS A 16 -2.449 -0.871 -4.599 1.00 0.00 C ATOM 220 CE LYS A 16 -2.922 -0.641 -6.026 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.887 -1.029 -7.024 1.00 0.00 N ATOM 0 H LYS A 16 -4.868 0.825 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.586 -0.700 -3.126 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.156 -0.225 -1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.142 -1.729 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.081 0.428 -4.092 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.557 0.872 -3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.378 -0.678 -4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.602 -1.916 -4.328 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.831 -1.215 -6.204 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.178 0.410 -6.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.248 -0.857 -7.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.028 -0.463 -6.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.661 -2.038 -6.915 1.00 0.00 H new ATOM 235 N PRO A 17 -5.557 -3.236 -2.585 1.00 0.00 N ATOM 236 CA PRO A 17 -5.888 -4.619 -2.229 1.00 0.00 C ATOM 237 C PRO A 17 -4.917 -5.200 -1.207 1.00 0.00 C ATOM 238 O PRO A 17 -3.711 -5.265 -1.449 1.00 0.00 O ATOM 239 CB PRO A 17 -5.786 -5.379 -3.560 1.00 0.00 C ATOM 240 CG PRO A 17 -5.048 -4.468 -4.484 1.00 0.00 C ATOM 241 CD PRO A 17 -5.370 -3.073 -4.033 1.00 0.00 C ATOM 0 HA PRO A 17 -6.871 -4.691 -1.764 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.256 -6.323 -3.433 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.775 -5.619 -3.952 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.975 -4.654 -4.441 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.358 -4.625 -5.517 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.562 -2.377 -4.261 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.268 -2.688 -4.516 1.00 0.00 H new ATOM 249 N ALA A 18 -5.451 -5.623 -0.063 1.00 0.00 N ATOM 250 CA ALA A 18 -4.635 -6.201 1.001 1.00 0.00 C ATOM 251 C ALA A 18 -3.655 -7.232 0.450 1.00 0.00 C ATOM 252 O ALA A 18 -4.058 -8.230 -0.148 1.00 0.00 O ATOM 253 CB ALA A 18 -5.524 -6.832 2.063 1.00 0.00 C ATOM 0 H ALA A 18 -6.447 -5.576 0.150 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.056 -5.397 1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.903 -7.259 2.850 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.178 -6.071 2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.129 -7.618 1.611 1.00 0.00 H new ATOM 259 N GLY A 19 -2.366 -6.979 0.650 1.00 0.00 N ATOM 260 CA GLY A 19 -1.347 -7.888 0.162 1.00 0.00 C ATOM 261 C GLY A 19 -0.595 -7.323 -1.027 1.00 0.00 C ATOM 262 O GLY A 19 -0.024 -8.069 -1.822 1.00 0.00 O ATOM 0 H GLY A 19 -2.009 -6.160 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.643 -8.106 0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.811 -8.833 -0.120 1.00 0.00 H new ATOM 266 N THR A 20 -0.596 -5.998 -1.148 1.00 0.00 N ATOM 267 CA THR A 20 0.088 -5.328 -2.247 1.00 0.00 C ATOM 268 C THR A 20 1.364 -4.652 -1.758 1.00 0.00 C ATOM 269 O THR A 20 1.315 -3.702 -0.977 1.00 0.00 O ATOM 270 CB THR A 20 -0.837 -4.295 -2.893 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.022 -4.910 -3.366 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.203 -3.566 -4.058 1.00 0.00 C ATOM 0 H THR A 20 -1.064 -5.368 -0.497 1.00 0.00 H new ATOM 0 HA THR A 20 0.358 -6.078 -2.990 1.00 0.00 H new ATOM 0 HB THR A 20 -1.053 -3.571 -2.107 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.737 -4.793 -2.706 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.914 -2.849 -4.469 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.688 -3.039 -3.716 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.074 -4.284 -4.829 1.00 0.00 H new ATOM 280 N THR A 21 2.506 -5.149 -2.221 1.00 0.00 N ATOM 281 CA THR A 21 3.799 -4.595 -1.830 1.00 0.00 C ATOM 282 C THR A 21 3.849 -3.089 -2.075 1.00 0.00 C ATOM 283 O THR A 21 3.117 -2.562 -2.913 1.00 0.00 O ATOM 284 CB THR A 21 4.924 -5.285 -2.602 1.00 0.00 C ATOM 285 OG1 THR A 21 6.139 -4.569 -2.467 1.00 0.00 O ATOM 286 CG2 THR A 21 4.634 -5.424 -4.080 1.00 0.00 C ATOM 0 H THR A 21 2.563 -5.935 -2.868 1.00 0.00 H new ATOM 0 HA THR A 21 3.933 -4.773 -0.763 1.00 0.00 H new ATOM 0 HB THR A 21 5.005 -6.281 -2.168 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.854 -5.185 -2.202 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.471 -5.921 -4.570 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.729 -6.015 -4.219 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.493 -4.436 -4.518 1.00 0.00 H new ATOM 294 N CYS A 22 4.717 -2.404 -1.339 1.00 0.00 N ATOM 295 CA CYS A 22 4.863 -0.960 -1.475 1.00 0.00 C ATOM 296 C CYS A 22 6.150 -0.610 -2.216 1.00 0.00 C ATOM 297 O CYS A 22 6.180 0.321 -3.021 1.00 0.00 O ATOM 298 CB CYS A 22 4.858 -0.295 -0.097 1.00 0.00 C ATOM 299 SG CYS A 22 5.015 1.520 -0.145 1.00 0.00 S ATOM 0 H CYS A 22 5.330 -2.826 -0.642 1.00 0.00 H new ATOM 0 HA CYS A 22 4.019 -0.587 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.932 -0.555 0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.677 -0.704 0.495 1.00 0.00 H new ATOM 304 N TRP A 23 7.210 -1.362 -1.939 1.00 0.00 N ATOM 305 CA TRP A 23 8.499 -1.132 -2.580 1.00 0.00 C ATOM 306 C TRP A 23 9.192 -2.453 -2.899 1.00 0.00 C ATOM 307 O TRP A 23 9.943 -2.985 -2.082 1.00 0.00 O ATOM 308 CB TRP A 23 9.394 -0.278 -1.680 1.00 0.00 C ATOM 309 CG TRP A 23 10.650 0.181 -2.355 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.745 1.028 -3.421 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.992 -0.184 -2.010 1.00 0.00 C ATOM 312 NE1 TRP A 23 12.064 1.213 -3.760 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.848 0.480 -2.909 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.552 -1.006 -1.028 1.00 0.00 C ATOM 315 CZ2 TRP A 23 14.233 0.346 -2.854 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.927 -1.138 -0.975 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.754 -0.465 -1.883 1.00 0.00 C ATOM 0 H TRP A 23 7.202 -2.136 -1.275 1.00 0.00 H new ATOM 0 HA TRP A 23 8.322 -0.600 -3.515 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.832 0.593 -1.343 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.657 -0.852 -0.791 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.906 1.486 -3.924 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.404 1.801 -4.521 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.922 -1.529 -0.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.873 0.864 -3.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 14.371 -1.771 -0.221 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.825 -0.589 -1.815 1.00 0.00 H new ATOM 328 N ARG A 24 8.933 -2.977 -4.093 1.00 0.00 N ATOM 329 CA ARG A 24 9.532 -4.236 -4.521 1.00 0.00 C ATOM 330 C ARG A 24 10.485 -4.015 -5.691 1.00 0.00 C ATOM 331 O ARG A 24 10.389 -3.015 -6.402 1.00 0.00 O ATOM 332 CB ARG A 24 8.442 -5.234 -4.917 1.00 0.00 C ATOM 333 CG ARG A 24 8.784 -6.675 -4.575 1.00 0.00 C ATOM 334 CD ARG A 24 7.912 -7.653 -5.347 1.00 0.00 C ATOM 335 NE ARG A 24 8.310 -9.040 -5.118 1.00 0.00 N ATOM 336 CZ ARG A 24 7.936 -10.055 -5.893 1.00 0.00 C ATOM 337 NH1 ARG A 24 7.156 -9.844 -6.946 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.344 -11.286 -5.614 1.00 0.00 N ATOM 0 H ARG A 24 8.313 -2.550 -4.781 1.00 0.00 H new ATOM 0 HA ARG A 24 10.101 -4.642 -3.685 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.512 -4.961 -4.417 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.262 -5.157 -5.989 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.833 -6.865 -4.801 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.654 -6.837 -3.505 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.871 -7.521 -5.052 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.972 -7.430 -6.412 1.00 0.00 H new ATOM 0 HE ARG A 24 8.909 -9.242 -4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.840 -8.899 -7.165 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.873 -10.626 -7.536 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.944 -11.454 -4.806 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.058 -12.065 -6.207 1.00 0.00 H new ATOM 352 N THR A 25 11.403 -4.956 -5.886 1.00 0.00 N ATOM 353 CA THR A 25 12.373 -4.864 -6.971 1.00 0.00 C ATOM 354 C THR A 25 12.998 -6.224 -7.260 1.00 0.00 C ATOM 355 O THR A 25 13.140 -6.622 -8.416 1.00 0.00 O ATOM 356 CB THR A 25 13.466 -3.852 -6.623 1.00 0.00 C ATOM 357 OG1 THR A 25 12.999 -2.920 -5.663 1.00 0.00 O ATOM 358 CG2 THR A 25 13.959 -3.069 -7.820 1.00 0.00 C ATOM 0 H THR A 25 11.496 -5.791 -5.307 1.00 0.00 H new ATOM 0 HA THR A 25 11.848 -4.528 -7.865 1.00 0.00 H new ATOM 0 HB THR A 25 14.293 -4.443 -6.230 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.713 -2.282 -5.452 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.733 -2.369 -7.504 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.371 -3.756 -8.559 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.129 -2.517 -8.261 1.00 0.00 H new ATOM 366 N SER A 26 13.368 -6.932 -6.200 1.00 0.00 N ATOM 367 CA SER A 26 13.978 -8.250 -6.333 1.00 0.00 C ATOM 368 C SER A 26 14.252 -8.865 -4.965 1.00 0.00 C ATOM 369 O SER A 26 14.065 -10.064 -4.763 1.00 0.00 O ATOM 370 CB SER A 26 15.280 -8.155 -7.132 1.00 0.00 C ATOM 371 OG SER A 26 15.032 -8.243 -8.525 1.00 0.00 O ATOM 0 H SER A 26 13.256 -6.615 -5.237 1.00 0.00 H new ATOM 0 HA SER A 26 13.278 -8.893 -6.866 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.780 -7.213 -6.907 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.956 -8.955 -6.829 1.00 0.00 H new ATOM 0 HG SER A 26 14.145 -7.876 -8.723 1.00 0.00 H new ATOM 377 N VAL A 27 14.695 -8.033 -4.030 1.00 0.00 N ATOM 378 CA VAL A 27 14.996 -8.492 -2.679 1.00 0.00 C ATOM 379 C VAL A 27 13.995 -7.929 -1.674 1.00 0.00 C ATOM 380 O VAL A 27 13.665 -8.579 -0.681 1.00 0.00 O ATOM 381 CB VAL A 27 16.423 -8.090 -2.254 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.570 -6.575 -2.229 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.769 -8.691 -0.899 1.00 0.00 C ATOM 0 H VAL A 27 14.854 -7.037 -4.182 1.00 0.00 H new ATOM 0 HA VAL A 27 14.924 -9.580 -2.688 1.00 0.00 H new ATOM 0 HB VAL A 27 17.124 -8.486 -2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.584 -6.313 -1.927 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.372 -6.174 -3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.859 -6.152 -1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.780 -8.396 -0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.064 -8.331 -0.150 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.712 -9.778 -0.958 1.00 0.00 H new ATOM 393 N SER A 28 13.515 -6.719 -1.938 1.00 0.00 N ATOM 394 CA SER A 28 12.551 -6.069 -1.057 1.00 0.00 C ATOM 395 C SER A 28 11.138 -6.572 -1.331 1.00 0.00 C ATOM 396 O SER A 28 10.825 -7.000 -2.442 1.00 0.00 O ATOM 397 CB SER A 28 12.608 -4.551 -1.236 1.00 0.00 C ATOM 398 OG SER A 28 12.411 -3.884 -0.002 1.00 0.00 O ATOM 0 H SER A 28 13.778 -6.168 -2.755 1.00 0.00 H new ATOM 0 HA SER A 28 12.812 -6.317 -0.028 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.573 -4.267 -1.656 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.845 -4.237 -1.948 1.00 0.00 H new ATOM 0 HG SER A 28 12.831 -2.999 -0.038 1.00 0.00 H new ATOM 404 N SER A 29 10.288 -6.518 -0.311 1.00 0.00 N ATOM 405 CA SER A 29 8.907 -6.968 -0.442 1.00 0.00 C ATOM 406 C SER A 29 8.129 -6.718 0.846 1.00 0.00 C ATOM 407 O SER A 29 8.355 -7.380 1.858 1.00 0.00 O ATOM 408 CB SER A 29 8.865 -8.455 -0.796 1.00 0.00 C ATOM 409 OG SER A 29 9.909 -9.164 -0.150 1.00 0.00 O ATOM 0 H SER A 29 10.531 -6.167 0.615 1.00 0.00 H new ATOM 0 HA SER A 29 8.440 -6.397 -1.244 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.902 -8.874 -0.504 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.952 -8.577 -1.876 1.00 0.00 H new ATOM 0 HG SER A 29 9.859 -10.112 -0.392 1.00 0.00 H new ATOM 415 N HIS A 30 7.212 -5.757 0.800 1.00 0.00 N ATOM 416 CA HIS A 30 6.400 -5.419 1.963 1.00 0.00 C ATOM 417 C HIS A 30 4.920 -5.365 1.597 1.00 0.00 C ATOM 418 O HIS A 30 4.366 -4.290 1.370 1.00 0.00 O ATOM 419 CB HIS A 30 6.842 -4.077 2.548 1.00 0.00 C ATOM 420 CG HIS A 30 8.159 -4.137 3.256 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.294 -3.938 4.614 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.407 -4.377 2.788 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.567 -4.052 4.950 1.00 0.00 C ATOM 424 NE2 HIS A 30 10.263 -4.319 3.860 1.00 0.00 N ATOM 0 H HIS A 30 7.013 -5.199 -0.030 1.00 0.00 H new ATOM 0 HA HIS A 30 6.542 -6.198 2.712 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.904 -3.343 1.745 1.00 0.00 H new ATOM 0 HB3 HIS A 30 6.080 -3.725 3.244 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.679 -4.577 1.762 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.970 -3.945 5.946 1.00 0.00 H new ATOM 0 HE2 HIS A 30 11.273 -4.459 3.821 1.00 0.00 H new ATOM 433 N TYR A 31 4.286 -6.532 1.542 1.00 0.00 N ATOM 434 CA TYR A 31 2.870 -6.618 1.203 1.00 0.00 C ATOM 435 C TYR A 31 2.024 -5.823 2.192 1.00 0.00 C ATOM 436 O TYR A 31 1.985 -6.135 3.382 1.00 0.00 O ATOM 437 CB TYR A 31 2.417 -8.079 1.187 1.00 0.00 C ATOM 438 CG TYR A 31 2.900 -8.849 -0.021 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.606 -10.037 0.125 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.650 -8.389 -1.308 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.049 -10.743 -0.977 1.00 0.00 C ATOM 442 CE2 TYR A 31 3.089 -9.090 -2.415 1.00 0.00 C ATOM 443 CZ TYR A 31 3.788 -10.266 -2.244 1.00 0.00 C ATOM 444 OH TYR A 31 4.228 -10.967 -3.344 1.00 0.00 O ATOM 0 H TYR A 31 4.730 -7.431 1.728 1.00 0.00 H new ATOM 0 HA TYR A 31 2.733 -6.190 0.210 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.777 -8.572 2.090 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.328 -8.113 1.218 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.812 -10.415 1.116 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.103 -7.468 -1.446 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.597 -11.664 -0.846 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.886 -8.719 -3.409 1.00 0.00 H new ATOM 0 HH TYR A 31 3.961 -10.496 -4.161 1.00 0.00 H new ATOM 454 N CYS A 32 1.350 -4.792 1.692 1.00 0.00 N ATOM 455 CA CYS A 32 0.506 -3.951 2.534 1.00 0.00 C ATOM 456 C CYS A 32 -0.696 -4.731 3.055 1.00 0.00 C ATOM 457 O CYS A 32 -0.925 -5.875 2.665 1.00 0.00 O ATOM 458 CB CYS A 32 0.032 -2.722 1.755 1.00 0.00 C ATOM 459 SG CYS A 32 1.017 -1.222 2.068 1.00 0.00 S ATOM 0 H CYS A 32 1.372 -4.519 0.709 1.00 0.00 H new ATOM 0 HA CYS A 32 1.101 -3.625 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.060 -2.947 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.008 -2.521 2.011 1.00 0.00 H new ATOM 464 N THR A 33 -1.460 -4.100 3.941 1.00 0.00 N ATOM 465 CA THR A 33 -2.641 -4.730 4.521 1.00 0.00 C ATOM 466 C THR A 33 -3.927 -4.130 3.953 1.00 0.00 C ATOM 467 O THR A 33 -5.023 -4.440 4.420 1.00 0.00 O ATOM 468 CB THR A 33 -2.625 -4.580 6.044 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.903 -4.856 6.591 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.218 -3.196 6.506 1.00 0.00 C ATOM 0 H THR A 33 -1.282 -3.152 4.273 1.00 0.00 H new ATOM 0 HA THR A 33 -2.617 -5.788 4.262 1.00 0.00 H new ATOM 0 HB THR A 33 -1.882 -5.297 6.395 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.485 -5.224 5.894 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.228 -3.159 7.595 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.215 -2.972 6.144 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.919 -2.460 6.112 1.00 0.00 H new ATOM 478 N GLY A 34 -3.791 -3.271 2.944 1.00 0.00 N ATOM 479 CA GLY A 34 -4.955 -2.650 2.339 1.00 0.00 C ATOM 480 C GLY A 34 -5.800 -1.893 3.345 1.00 0.00 C ATOM 481 O GLY A 34 -7.011 -1.756 3.171 1.00 0.00 O ATOM 0 H GLY A 34 -2.897 -2.996 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.631 -1.966 1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.565 -3.417 1.862 1.00 0.00 H new ATOM 485 N ARG A 35 -5.160 -1.401 4.402 1.00 0.00 N ATOM 486 CA ARG A 35 -5.861 -0.655 5.441 1.00 0.00 C ATOM 487 C ARG A 35 -5.596 0.841 5.309 1.00 0.00 C ATOM 488 O ARG A 35 -6.458 1.663 5.619 1.00 0.00 O ATOM 489 CB ARG A 35 -5.429 -1.141 6.825 1.00 0.00 C ATOM 490 CG ARG A 35 -6.167 -2.386 7.290 1.00 0.00 C ATOM 491 CD ARG A 35 -7.364 -2.033 8.158 1.00 0.00 C ATOM 492 NE ARG A 35 -7.613 -3.042 9.185 1.00 0.00 N ATOM 493 CZ ARG A 35 -6.901 -3.153 10.304 1.00 0.00 C ATOM 494 NH1 ARG A 35 -5.896 -2.320 10.545 1.00 0.00 N ATOM 495 NH2 ARG A 35 -7.194 -4.099 11.185 1.00 0.00 N ATOM 0 H ARG A 35 -4.158 -1.506 4.561 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.930 -0.828 5.320 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.359 -1.347 6.811 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.590 -0.342 7.548 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.500 -2.957 6.424 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.486 -3.026 7.851 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.195 -1.067 8.633 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.249 -1.929 7.530 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.378 -3.700 9.036 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.666 -1.590 9.871 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.354 -2.410 11.404 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.965 -4.742 11.005 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.648 -4.184 12.043 1.00 0.00 H new ATOM 509 N SER A 36 -4.399 1.187 4.849 1.00 0.00 N ATOM 510 CA SER A 36 -4.020 2.585 4.677 1.00 0.00 C ATOM 511 C SER A 36 -3.140 2.764 3.444 1.00 0.00 C ATOM 512 O SER A 36 -2.622 1.792 2.894 1.00 0.00 O ATOM 513 CB SER A 36 -3.287 3.093 5.919 1.00 0.00 C ATOM 514 OG SER A 36 -4.198 3.404 6.959 1.00 0.00 O ATOM 0 H SER A 36 -3.674 0.519 4.588 1.00 0.00 H new ATOM 0 HA SER A 36 -4.931 3.167 4.538 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.582 2.337 6.263 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.705 3.979 5.664 1.00 0.00 H new ATOM 0 HG SER A 36 -5.073 3.014 6.755 1.00 0.00 H new ATOM 520 N CYS A 37 -2.973 4.011 3.016 1.00 0.00 N ATOM 521 CA CYS A 37 -2.153 4.315 1.849 1.00 0.00 C ATOM 522 C CYS A 37 -0.674 4.105 2.157 1.00 0.00 C ATOM 523 O CYS A 37 0.111 3.759 1.275 1.00 0.00 O ATOM 524 CB CYS A 37 -2.391 5.755 1.392 1.00 0.00 C ATOM 525 SG CYS A 37 -4.143 6.167 1.109 1.00 0.00 S ATOM 0 H CYS A 37 -3.394 4.827 3.460 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.440 3.636 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.986 6.434 2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.835 5.929 0.471 1.00 0.00 H new ATOM 530 N GLU A 38 -0.302 4.318 3.415 1.00 0.00 N ATOM 531 CA GLU A 38 1.083 4.152 3.841 1.00 0.00 C ATOM 532 C GLU A 38 1.501 2.687 3.770 1.00 0.00 C ATOM 533 O GLU A 38 0.676 1.806 3.527 1.00 0.00 O ATOM 534 CB GLU A 38 1.267 4.679 5.265 1.00 0.00 C ATOM 535 CG GLU A 38 0.346 4.023 6.281 1.00 0.00 C ATOM 536 CD GLU A 38 -0.136 4.992 7.343 1.00 0.00 C ATOM 537 OE1 GLU A 38 -0.472 6.141 6.989 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.177 4.601 8.528 1.00 0.00 O ATOM 0 H GLU A 38 -0.940 4.606 4.157 1.00 0.00 H new ATOM 0 HA GLU A 38 1.717 4.725 3.165 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.301 4.522 5.571 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.093 5.755 5.271 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.515 3.598 5.764 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.870 3.196 6.760 1.00 0.00 H new ATOM 545 N CYS A 39 2.788 2.434 3.984 1.00 0.00 N ATOM 546 CA CYS A 39 3.317 1.075 3.945 1.00 0.00 C ATOM 547 C CYS A 39 4.431 0.894 4.973 1.00 0.00 C ATOM 548 O CYS A 39 5.604 1.119 4.674 1.00 0.00 O ATOM 549 CB CYS A 39 3.841 0.750 2.545 1.00 0.00 C ATOM 550 SG CYS A 39 4.854 2.071 1.803 1.00 0.00 S ATOM 0 H CYS A 39 3.484 3.152 4.186 1.00 0.00 H new ATOM 0 HA CYS A 39 2.506 0.389 4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.434 -0.163 2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.994 0.546 1.890 1.00 0.00 H new ATOM 555 N PRO A 40 4.079 0.481 6.203 1.00 0.00 N ATOM 556 CA PRO A 40 5.058 0.270 7.275 1.00 0.00 C ATOM 557 C PRO A 40 5.965 -0.925 7.002 1.00 0.00 C ATOM 558 O PRO A 40 5.810 -1.619 5.997 1.00 0.00 O ATOM 559 CB PRO A 40 4.189 0.011 8.508 1.00 0.00 C ATOM 560 CG PRO A 40 2.902 -0.506 7.964 1.00 0.00 C ATOM 561 CD PRO A 40 2.703 0.188 6.645 1.00 0.00 C ATOM 0 HA PRO A 40 5.731 1.120 7.384 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.656 -0.713 9.176 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.037 0.924 9.084 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.939 -1.588 7.834 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.077 -0.295 8.645 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.178 -0.447 5.932 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.114 1.098 6.755 1.00 0.00 H new ATOM 569 N SER A 41 6.914 -1.158 7.903 1.00 0.00 N ATOM 570 CA SER A 41 7.847 -2.269 7.760 1.00 0.00 C ATOM 571 C SER A 41 7.250 -3.558 8.321 1.00 0.00 C ATOM 572 O SER A 41 7.825 -4.187 9.210 1.00 0.00 O ATOM 573 CB SER A 41 9.165 -1.949 8.470 1.00 0.00 C ATOM 574 OG SER A 41 9.833 -0.869 7.843 1.00 0.00 O ATOM 0 H SER A 41 7.057 -0.592 8.740 1.00 0.00 H new ATOM 0 HA SER A 41 8.041 -2.414 6.697 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.969 -1.703 9.514 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.807 -2.830 8.466 1.00 0.00 H new ATOM 0 HG SER A 41 10.671 -0.683 8.316 1.00 0.00 H new ATOM 580 N TYR A 42 6.093 -3.944 7.794 1.00 0.00 N ATOM 581 CA TYR A 42 5.417 -5.157 8.240 1.00 0.00 C ATOM 582 C TYR A 42 5.459 -6.233 7.158 1.00 0.00 C ATOM 583 O TYR A 42 4.541 -6.346 6.346 1.00 0.00 O ATOM 584 CB TYR A 42 3.966 -4.850 8.613 1.00 0.00 C ATOM 585 CG TYR A 42 3.779 -4.478 10.067 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.572 -3.505 10.662 1.00 0.00 C ATOM 587 CD2 TYR A 42 2.810 -5.099 10.843 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.405 -3.162 11.990 1.00 0.00 C ATOM 589 CE2 TYR A 42 2.636 -4.762 12.172 1.00 0.00 C ATOM 590 CZ TYR A 42 3.436 -3.793 12.741 1.00 0.00 C ATOM 591 OH TYR A 42 3.266 -3.455 14.063 1.00 0.00 O ATOM 0 H TYR A 42 5.604 -3.435 7.058 1.00 0.00 H new ATOM 0 HA TYR A 42 5.940 -5.531 9.120 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.604 -4.033 7.988 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.350 -5.720 8.387 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.332 -3.008 10.077 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.182 -5.858 10.401 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.030 -2.404 12.437 1.00 0.00 H new ATOM 0 HE2 TYR A 42 1.877 -5.255 12.762 1.00 0.00 H new ATOM 0 HH TYR A 42 2.542 -3.992 14.447 1.00 0.00 H new ATOM 601 N PRO A 43 6.533 -7.043 7.132 1.00 0.00 N ATOM 602 CA PRO A 43 6.690 -8.114 6.143 1.00 0.00 C ATOM 603 C PRO A 43 5.706 -9.257 6.365 1.00 0.00 C ATOM 604 O PRO A 43 5.274 -9.507 7.491 1.00 0.00 O ATOM 605 CB PRO A 43 8.126 -8.594 6.363 1.00 0.00 C ATOM 606 CG PRO A 43 8.429 -8.246 7.779 1.00 0.00 C ATOM 607 CD PRO A 43 7.674 -6.977 8.064 1.00 0.00 C ATOM 0 HA PRO A 43 6.494 -7.764 5.129 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.216 -9.667 6.191 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.817 -8.103 5.678 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.118 -9.045 8.452 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.500 -8.104 7.926 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.343 -6.930 9.102 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.289 -6.095 7.885 1.00 0.00 H new ATOM 615 N GLY A 44 5.355 -9.947 5.285 1.00 0.00 N ATOM 616 CA GLY A 44 4.424 -11.056 5.384 1.00 0.00 C ATOM 617 C GLY A 44 4.983 -12.214 6.186 1.00 0.00 C ATOM 618 O GLY A 44 4.204 -12.862 6.916 1.00 0.00 O ATOM 619 OXT GLY A 44 6.201 -12.473 6.085 1.00 0.00 O ATOM 0 H GLY A 44 5.698 -9.758 4.343 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.500 -10.710 5.847 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.168 -11.402 4.382 1.00 0.00 H new TER 623 GLY A 44