USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 29 LYS NZ :NH3+ -113:sc= 0.128 (180deg=-0.19) USER MOD Set 1.2: A 33 ASN : amide:sc= 0.0608 K(o=0.19,f=-7.9!) USER MOD Set 2.1: A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 47 GLN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.42! K(o=-2.4!,f=-1.9) USER MOD Single : A 17 SER OG : rot 175:sc= 0.142 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 93:sc= 0.875 USER MOD Single : A 25 CYS SG : rot 60:sc= 0.0387 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 58:sc= 0.0316 USER MOD Single : A 39 GLN : amide:sc= -0.672 K(o=-0.67,f=-1.9) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -138:sc= -5.76! (180deg=-7.33!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 111:sc= 1.28 USER MOD Single : A 54 THR OG1 : rot -93:sc= 0.477 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 59 GLN : amide:sc= -0.0737 K(o=-0.074,f=-1.1) USER MOD Single : A 61 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.0353) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.195 17.591 -13.356 1.00 0.00 N ATOM 2 CA MET A 1 -5.221 16.871 -12.484 1.00 0.00 C ATOM 3 C MET A 1 -5.268 15.361 -12.782 1.00 0.00 C ATOM 4 O MET A 1 -6.325 14.827 -13.053 1.00 0.00 O ATOM 5 CB MET A 1 -5.685 17.156 -11.048 1.00 0.00 C ATOM 6 CG MET A 1 -4.537 17.767 -10.239 1.00 0.00 C ATOM 7 SD MET A 1 -4.158 19.416 -10.880 1.00 0.00 S ATOM 8 CE MET A 1 -2.633 19.679 -9.945 1.00 0.00 C ATOM 0 H1 MET A 1 -6.158 18.610 -13.150 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.952 17.431 -14.354 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.155 17.235 -13.172 1.00 0.00 H new ATOM 0 HA MET A 1 -4.194 17.197 -12.648 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.535 17.838 -11.060 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.023 16.233 -10.576 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.813 17.829 -9.186 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.655 17.130 -10.301 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.219 20.657 -10.191 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.848 19.635 -8.877 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.911 18.904 -10.202 1.00 0.00 H new ATOM 20 N PRO A 2 -4.123 14.711 -12.725 1.00 0.00 N ATOM 21 CA PRO A 2 -4.077 13.253 -12.999 1.00 0.00 C ATOM 22 C PRO A 2 -4.693 12.466 -11.831 1.00 0.00 C ATOM 23 O PRO A 2 -4.986 13.026 -10.790 1.00 0.00 O ATOM 24 CB PRO A 2 -2.586 12.956 -13.131 1.00 0.00 C ATOM 25 CG PRO A 2 -1.903 14.034 -12.352 1.00 0.00 C ATOM 26 CD PRO A 2 -2.788 15.251 -12.410 1.00 0.00 C ATOM 0 HA PRO A 2 -4.641 12.968 -13.887 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.344 11.970 -12.735 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.273 12.966 -14.175 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.745 13.722 -11.320 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.922 14.251 -12.774 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.789 15.788 -11.462 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.452 15.952 -13.173 1.00 0.00 H new ATOM 34 N LYS A 3 -4.891 11.175 -11.992 1.00 0.00 N ATOM 35 CA LYS A 3 -5.489 10.363 -10.886 1.00 0.00 C ATOM 36 C LYS A 3 -4.454 9.364 -10.341 1.00 0.00 C ATOM 37 O LYS A 3 -3.533 8.982 -11.037 1.00 0.00 O ATOM 38 CB LYS A 3 -6.662 9.615 -11.525 1.00 0.00 C ATOM 39 CG LYS A 3 -7.924 10.478 -11.454 1.00 0.00 C ATOM 40 CD LYS A 3 -9.153 9.597 -11.685 1.00 0.00 C ATOM 41 CE LYS A 3 -10.389 10.280 -11.098 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.544 9.645 -11.791 1.00 0.00 N ATOM 0 H LYS A 3 -4.664 10.653 -12.839 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.808 10.984 -10.049 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.431 9.376 -12.563 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.827 8.669 -11.009 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.990 10.966 -10.482 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.882 11.267 -12.205 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.293 9.423 -12.752 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.007 8.622 -11.219 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.446 10.133 -10.019 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.366 11.356 -11.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.430 10.062 -11.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.466 9.807 -12.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.544 8.623 -11.601 1.00 0.00 H new ATOM 56 N PHE A 4 -4.599 8.933 -9.103 1.00 0.00 N ATOM 57 CA PHE A 4 -3.624 7.956 -8.528 1.00 0.00 C ATOM 58 C PHE A 4 -4.335 6.628 -8.228 1.00 0.00 C ATOM 59 O PHE A 4 -5.544 6.591 -8.106 1.00 0.00 O ATOM 60 CB PHE A 4 -3.124 8.605 -7.236 1.00 0.00 C ATOM 61 CG PHE A 4 -2.076 7.726 -6.598 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.307 7.168 -5.336 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.873 7.471 -7.267 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.335 6.353 -4.742 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.099 6.655 -6.674 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.133 6.096 -5.411 1.00 0.00 C ATOM 0 H PHE A 4 -5.349 9.218 -8.473 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.803 7.734 -9.210 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.706 9.589 -7.450 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.956 8.755 -6.547 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.235 7.366 -4.820 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.694 7.903 -8.240 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.513 5.923 -3.768 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.027 6.457 -7.190 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.616 5.467 -4.953 1.00 0.00 H new ATOM 76 N TYR A 5 -3.605 5.536 -8.112 1.00 0.00 N ATOM 77 CA TYR A 5 -4.267 4.226 -7.825 1.00 0.00 C ATOM 78 C TYR A 5 -3.483 3.443 -6.761 1.00 0.00 C ATOM 79 O TYR A 5 -2.266 3.417 -6.779 1.00 0.00 O ATOM 80 CB TYR A 5 -4.249 3.476 -9.159 1.00 0.00 C ATOM 81 CG TYR A 5 -5.129 2.253 -9.061 1.00 0.00 C ATOM 82 CD1 TYR A 5 -6.355 2.216 -9.736 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.720 1.155 -8.294 1.00 0.00 C ATOM 84 CE1 TYR A 5 -7.171 1.083 -9.645 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.536 0.021 -8.203 1.00 0.00 C ATOM 86 CZ TYR A 5 -6.762 -0.015 -8.878 1.00 0.00 C ATOM 87 OH TYR A 5 -7.567 -1.132 -8.789 1.00 0.00 O ATOM 0 H TYR A 5 -2.590 5.500 -8.204 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.277 4.356 -7.437 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.601 4.127 -9.959 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.229 3.184 -9.411 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.671 3.063 -10.327 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.775 1.183 -7.772 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.116 1.055 -10.166 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.220 -0.826 -7.612 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.135 -1.802 -8.219 1.00 0.00 H new ATOM 97 N CYS A 6 -4.168 2.796 -5.838 1.00 0.00 N ATOM 98 CA CYS A 6 -3.448 2.009 -4.785 1.00 0.00 C ATOM 99 C CYS A 6 -3.708 0.507 -4.978 1.00 0.00 C ATOM 100 O CYS A 6 -4.718 -0.008 -4.537 1.00 0.00 O ATOM 101 CB CYS A 6 -4.028 2.479 -3.447 1.00 0.00 C ATOM 102 SG CYS A 6 -3.075 1.746 -2.092 1.00 0.00 S ATOM 0 H CYS A 6 -5.186 2.781 -5.772 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.370 2.162 -4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.994 3.567 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.076 2.188 -3.369 1.00 0.00 H new ATOM 107 N ASP A 7 -2.808 -0.207 -5.631 1.00 0.00 N ATOM 108 CA ASP A 7 -3.031 -1.688 -5.836 1.00 0.00 C ATOM 109 C ASP A 7 -3.275 -2.386 -4.482 1.00 0.00 C ATOM 110 O ASP A 7 -4.078 -3.297 -4.392 1.00 0.00 O ATOM 111 CB ASP A 7 -1.763 -2.245 -6.507 1.00 0.00 C ATOM 112 CG ASP A 7 -0.542 -1.977 -5.623 1.00 0.00 C ATOM 113 OD1 ASP A 7 -0.394 -2.665 -4.628 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.224 -1.089 -5.958 1.00 0.00 O ATOM 0 H ASP A 7 -1.943 0.163 -6.025 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.908 -1.866 -6.458 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.872 -3.316 -6.676 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.624 -1.781 -7.483 1.00 0.00 H new ATOM 119 N TYR A 8 -2.604 -1.961 -3.427 1.00 0.00 N ATOM 120 CA TYR A 8 -2.836 -2.614 -2.087 1.00 0.00 C ATOM 121 C TYR A 8 -4.310 -2.451 -1.668 1.00 0.00 C ATOM 122 O TYR A 8 -4.863 -3.309 -1.005 1.00 0.00 O ATOM 123 CB TYR A 8 -1.924 -1.896 -1.075 1.00 0.00 C ATOM 124 CG TYR A 8 -0.476 -2.091 -1.461 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.151 -3.321 -1.235 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.241 -1.037 -2.042 1.00 0.00 C ATOM 127 CE1 TYR A 8 1.493 -3.498 -1.590 1.00 0.00 C ATOM 128 CE2 TYR A 8 1.583 -1.214 -2.397 1.00 0.00 C ATOM 129 CZ TYR A 8 2.210 -2.446 -2.171 1.00 0.00 C ATOM 130 OH TYR A 8 3.533 -2.620 -2.521 1.00 0.00 O ATOM 0 H TYR A 8 -1.919 -1.205 -3.434 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.613 -3.680 -2.130 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.162 -0.833 -1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.098 -2.288 -0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.401 -4.134 -0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.242 -0.087 -2.216 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.976 -4.448 -1.415 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.135 -0.401 -2.845 1.00 0.00 H new ATOM 0 HH TYR A 8 3.880 -1.791 -2.912 1.00 0.00 H new ATOM 140 N CYS A 9 -4.957 -1.362 -2.047 1.00 0.00 N ATOM 141 CA CYS A 9 -6.397 -1.168 -1.658 1.00 0.00 C ATOM 142 C CYS A 9 -7.367 -1.600 -2.781 1.00 0.00 C ATOM 143 O CYS A 9 -8.569 -1.541 -2.599 1.00 0.00 O ATOM 144 CB CYS A 9 -6.551 0.335 -1.394 1.00 0.00 C ATOM 145 SG CYS A 9 -5.900 0.734 0.242 1.00 0.00 S ATOM 0 H CYS A 9 -4.552 -0.609 -2.603 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.642 -1.779 -0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.020 0.904 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.601 0.620 -1.458 1.00 0.00 H new ATOM 150 N ASP A 10 -6.884 -2.024 -3.941 1.00 0.00 N ATOM 151 CA ASP A 10 -7.816 -2.437 -5.044 1.00 0.00 C ATOM 152 C ASP A 10 -8.827 -1.314 -5.344 1.00 0.00 C ATOM 153 O ASP A 10 -9.986 -1.574 -5.604 1.00 0.00 O ATOM 154 CB ASP A 10 -8.535 -3.688 -4.529 1.00 0.00 C ATOM 155 CG ASP A 10 -9.271 -4.367 -5.685 1.00 0.00 C ATOM 156 OD1 ASP A 10 -10.470 -4.171 -5.794 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.623 -5.071 -6.442 1.00 0.00 O ATOM 0 H ASP A 10 -5.891 -2.099 -4.163 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.281 -2.636 -5.972 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.816 -4.378 -4.087 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.241 -3.417 -3.744 1.00 0.00 H new ATOM 162 N THR A 11 -8.397 -0.069 -5.310 1.00 0.00 N ATOM 163 CA THR A 11 -9.333 1.059 -5.595 1.00 0.00 C ATOM 164 C THR A 11 -8.622 2.128 -6.438 1.00 0.00 C ATOM 165 O THR A 11 -7.439 2.026 -6.700 1.00 0.00 O ATOM 166 CB THR A 11 -9.730 1.618 -4.222 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.628 2.704 -4.399 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.487 2.103 -3.470 1.00 0.00 C ATOM 0 H THR A 11 -7.439 0.208 -5.097 1.00 0.00 H new ATOM 0 HA THR A 11 -10.208 0.738 -6.160 1.00 0.00 H new ATOM 0 HB THR A 11 -10.211 0.831 -3.642 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.885 3.062 -3.524 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.781 2.497 -2.497 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.798 1.270 -3.331 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.996 2.887 -4.046 1.00 0.00 H new ATOM 176 N TYR A 12 -9.332 3.149 -6.870 1.00 0.00 N ATOM 177 CA TYR A 12 -8.683 4.206 -7.699 1.00 0.00 C ATOM 178 C TYR A 12 -8.811 5.576 -7.011 1.00 0.00 C ATOM 179 O TYR A 12 -9.906 6.039 -6.750 1.00 0.00 O ATOM 180 CB TYR A 12 -9.459 4.188 -9.018 1.00 0.00 C ATOM 181 CG TYR A 12 -8.588 4.650 -10.176 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.745 4.049 -11.432 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.631 5.665 -10.007 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.955 4.459 -12.512 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.841 6.073 -11.088 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.003 5.470 -12.341 1.00 0.00 C ATOM 187 OH TYR A 12 -6.225 5.873 -13.406 1.00 0.00 O ATOM 0 H TYR A 12 -10.325 3.290 -6.683 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.617 4.029 -7.846 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.824 3.180 -9.214 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.333 4.834 -8.937 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.478 3.267 -11.567 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.505 6.131 -9.041 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.080 3.994 -13.479 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.106 6.853 -10.955 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.617 6.584 -13.116 1.00 0.00 H new ATOM 197 N LEU A 13 -7.705 6.239 -6.724 1.00 0.00 N ATOM 198 CA LEU A 13 -7.796 7.590 -6.063 1.00 0.00 C ATOM 199 C LEU A 13 -8.107 8.661 -7.122 1.00 0.00 C ATOM 200 O LEU A 13 -8.008 8.405 -8.308 1.00 0.00 O ATOM 201 CB LEU A 13 -6.427 7.861 -5.413 1.00 0.00 C ATOM 202 CG LEU A 13 -6.293 7.031 -4.132 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.524 5.743 -4.432 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.532 7.839 -3.074 1.00 0.00 C ATOM 0 H LEU A 13 -6.759 5.909 -6.915 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.589 7.616 -5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.627 7.607 -6.108 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.326 8.922 -5.183 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.287 6.784 -3.759 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.430 5.154 -3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.062 5.165 -5.183 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.531 5.991 -4.808 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.437 7.248 -2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.540 8.087 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.077 8.757 -2.855 1.00 0.00 H new ATOM 216 N THR A 14 -8.490 9.854 -6.712 1.00 0.00 N ATOM 217 CA THR A 14 -8.812 10.921 -7.722 1.00 0.00 C ATOM 218 C THR A 14 -7.651 11.926 -7.888 1.00 0.00 C ATOM 219 O THR A 14 -7.482 12.492 -8.952 1.00 0.00 O ATOM 220 CB THR A 14 -10.089 11.622 -7.214 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.540 12.539 -8.200 1.00 0.00 O ATOM 222 CG2 THR A 14 -9.821 12.380 -5.905 1.00 0.00 C ATOM 0 H THR A 14 -8.592 10.132 -5.736 1.00 0.00 H new ATOM 0 HA THR A 14 -8.965 10.484 -8.709 1.00 0.00 H new ATOM 0 HB THR A 14 -10.848 10.863 -7.024 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.352 12.987 -7.883 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.739 12.864 -5.571 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.481 11.680 -5.142 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.053 13.135 -6.072 1.00 0.00 H new ATOM 230 N HIS A 15 -6.854 12.162 -6.862 1.00 0.00 N ATOM 231 CA HIS A 15 -5.727 13.137 -7.008 1.00 0.00 C ATOM 232 C HIS A 15 -4.377 12.405 -6.939 1.00 0.00 C ATOM 233 O HIS A 15 -4.239 11.422 -6.236 1.00 0.00 O ATOM 234 CB HIS A 15 -5.873 14.106 -5.833 1.00 0.00 C ATOM 235 CG HIS A 15 -7.191 14.826 -5.932 1.00 0.00 C ATOM 236 ND1 HIS A 15 -7.645 15.376 -7.120 1.00 0.00 N ATOM 237 CD2 HIS A 15 -8.164 15.090 -5.000 1.00 0.00 C ATOM 238 CE1 HIS A 15 -8.842 15.939 -6.875 1.00 0.00 C ATOM 239 NE2 HIS A 15 -9.206 15.793 -5.598 1.00 0.00 N ATOM 0 H HIS A 15 -6.938 11.725 -5.944 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.759 13.657 -7.966 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.815 13.562 -4.890 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.053 14.825 -5.837 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.127 14.797 -3.961 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.436 16.447 -7.620 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.063 16.125 -5.156 1.00 0.00 H new ATOM 247 N ASP A 16 -3.379 12.875 -7.660 1.00 0.00 N ATOM 248 CA ASP A 16 -2.048 12.201 -7.626 1.00 0.00 C ATOM 249 C ASP A 16 -0.958 13.217 -7.249 1.00 0.00 C ATOM 250 O ASP A 16 -0.426 13.903 -8.102 1.00 0.00 O ATOM 251 CB ASP A 16 -1.837 11.682 -9.049 1.00 0.00 C ATOM 252 CG ASP A 16 -0.498 10.947 -9.137 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.510 9.771 -9.465 1.00 0.00 O ATOM 254 OD2 ASP A 16 0.518 11.571 -8.876 1.00 0.00 O ATOM 0 H ASP A 16 -3.435 13.693 -8.266 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.001 11.398 -6.891 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.650 11.011 -9.326 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.854 12.512 -9.755 1.00 0.00 H new ATOM 259 N SER A 17 -0.625 13.325 -5.979 1.00 0.00 N ATOM 260 CA SER A 17 0.425 14.303 -5.560 1.00 0.00 C ATOM 261 C SER A 17 1.223 13.746 -4.370 1.00 0.00 C ATOM 262 O SER A 17 0.936 12.664 -3.895 1.00 0.00 O ATOM 263 CB SER A 17 -0.359 15.559 -5.163 1.00 0.00 C ATOM 264 OG SER A 17 -0.478 15.624 -3.747 1.00 0.00 O ATOM 0 H SER A 17 -1.036 12.779 -5.222 1.00 0.00 H new ATOM 0 HA SER A 17 1.151 14.509 -6.347 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.148 16.449 -5.536 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.348 15.541 -5.620 1.00 0.00 H new ATOM 0 HG SER A 17 -0.908 16.467 -3.493 1.00 0.00 H new ATOM 270 N PRO A 18 2.203 14.498 -3.914 1.00 0.00 N ATOM 271 CA PRO A 18 3.025 14.041 -2.766 1.00 0.00 C ATOM 272 C PRO A 18 2.215 14.092 -1.456 1.00 0.00 C ATOM 273 O PRO A 18 2.431 13.288 -0.569 1.00 0.00 O ATOM 274 CB PRO A 18 4.187 15.031 -2.734 1.00 0.00 C ATOM 275 CG PRO A 18 3.668 16.262 -3.402 1.00 0.00 C ATOM 276 CD PRO A 18 2.637 15.818 -4.406 1.00 0.00 C ATOM 0 HA PRO A 18 3.358 13.008 -2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.499 15.240 -1.711 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.057 14.635 -3.258 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.227 16.940 -2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.476 16.804 -3.893 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.803 16.518 -4.458 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.060 15.751 -5.409 1.00 0.00 H new ATOM 284 N SER A 19 1.280 15.017 -1.322 1.00 0.00 N ATOM 285 CA SER A 19 0.471 15.079 -0.055 1.00 0.00 C ATOM 286 C SER A 19 -0.747 14.146 -0.163 1.00 0.00 C ATOM 287 O SER A 19 -1.095 13.471 0.787 1.00 0.00 O ATOM 288 CB SER A 19 0.017 16.536 0.100 1.00 0.00 C ATOM 289 OG SER A 19 -0.251 16.801 1.470 1.00 0.00 O ATOM 0 H SER A 19 1.047 15.719 -2.024 1.00 0.00 H new ATOM 0 HA SER A 19 1.056 14.758 0.807 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.790 17.211 -0.268 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.876 16.716 -0.499 1.00 0.00 H new ATOM 0 HG SER A 19 -0.540 17.732 1.573 1.00 0.00 H new ATOM 295 N VAL A 20 -1.395 14.094 -1.313 1.00 0.00 N ATOM 296 CA VAL A 20 -2.590 13.181 -1.451 1.00 0.00 C ATOM 297 C VAL A 20 -2.150 11.724 -1.232 1.00 0.00 C ATOM 298 O VAL A 20 -2.762 11.002 -0.467 1.00 0.00 O ATOM 299 CB VAL A 20 -3.136 13.370 -2.879 1.00 0.00 C ATOM 300 CG1 VAL A 20 -4.346 12.449 -3.107 1.00 0.00 C ATOM 301 CG2 VAL A 20 -3.560 14.833 -3.076 1.00 0.00 C ATOM 0 H VAL A 20 -1.155 14.632 -2.146 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.358 13.415 -0.714 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.355 13.116 -3.596 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.725 12.590 -4.119 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.043 11.410 -2.974 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.129 12.693 -2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.946 14.967 -4.086 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.336 15.087 -2.354 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.699 15.485 -2.928 1.00 0.00 H new ATOM 311 N ARG A 21 -1.093 11.284 -1.890 1.00 0.00 N ATOM 312 CA ARG A 21 -0.632 9.860 -1.691 1.00 0.00 C ATOM 313 C ARG A 21 -0.314 9.626 -0.207 1.00 0.00 C ATOM 314 O ARG A 21 -0.806 8.687 0.392 1.00 0.00 O ATOM 315 CB ARG A 21 0.636 9.675 -2.541 1.00 0.00 C ATOM 316 CG ARG A 21 0.247 9.527 -4.014 1.00 0.00 C ATOM 317 CD ARG A 21 1.493 9.680 -4.889 1.00 0.00 C ATOM 318 NE ARG A 21 2.301 8.458 -4.626 1.00 0.00 N ATOM 319 CZ ARG A 21 3.297 8.504 -3.783 1.00 0.00 C ATOM 320 NH1 ARG A 21 4.233 9.400 -3.928 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.356 7.652 -2.796 1.00 0.00 N ATOM 0 H ARG A 21 -0.539 11.836 -2.544 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.402 9.149 -1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.300 10.530 -2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.184 8.793 -2.208 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.212 8.553 -4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.494 10.280 -4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.228 9.758 -5.943 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.047 10.583 -4.632 1.00 0.00 H new ATOM 0 HE ARG A 21 2.077 7.585 -5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.187 10.065 -4.700 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.011 9.436 -3.269 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.624 6.950 -2.683 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.134 7.688 -2.137 1.00 0.00 H new ATOM 335 N LYS A 22 0.484 10.484 0.405 1.00 0.00 N ATOM 336 CA LYS A 22 0.791 10.294 1.867 1.00 0.00 C ATOM 337 C LYS A 22 -0.516 10.401 2.665 1.00 0.00 C ATOM 338 O LYS A 22 -0.757 9.624 3.569 1.00 0.00 O ATOM 339 CB LYS A 22 1.761 11.415 2.274 1.00 0.00 C ATOM 340 CG LYS A 22 3.180 11.047 1.837 1.00 0.00 C ATOM 341 CD LYS A 22 4.189 11.657 2.812 1.00 0.00 C ATOM 342 CE LYS A 22 4.371 10.722 4.009 1.00 0.00 C ATOM 343 NZ LYS A 22 4.558 11.627 5.178 1.00 0.00 N ATOM 0 H LYS A 22 0.927 11.291 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 22 1.238 9.319 2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.460 12.356 1.813 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.729 11.564 3.353 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.294 9.963 1.810 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.367 11.413 0.827 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.144 11.815 2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.841 12.633 3.149 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.502 10.078 4.143 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.233 10.069 3.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.689 11.059 6.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.396 12.223 5.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.719 12.231 5.287 1.00 0.00 H new ATOM 357 N THR A 23 -1.385 11.341 2.319 1.00 0.00 N ATOM 358 CA THR A 23 -2.699 11.454 3.057 1.00 0.00 C ATOM 359 C THR A 23 -3.417 10.095 2.984 1.00 0.00 C ATOM 360 O THR A 23 -3.934 9.606 3.972 1.00 0.00 O ATOM 361 CB THR A 23 -3.518 12.539 2.333 1.00 0.00 C ATOM 362 OG1 THR A 23 -2.824 13.776 2.403 1.00 0.00 O ATOM 363 CG2 THR A 23 -4.891 12.690 2.992 1.00 0.00 C ATOM 0 H THR A 23 -1.244 12.021 1.572 1.00 0.00 H new ATOM 0 HA THR A 23 -2.565 11.718 4.106 1.00 0.00 H new ATOM 0 HB THR A 23 -3.653 12.248 1.291 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.262 13.881 1.607 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.461 13.460 2.472 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.427 11.742 2.938 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.764 12.976 4.036 1.00 0.00 H new ATOM 371 N HIS A 24 -3.418 9.465 1.824 1.00 0.00 N ATOM 372 CA HIS A 24 -4.066 8.114 1.708 1.00 0.00 C ATOM 373 C HIS A 24 -3.327 7.124 2.631 1.00 0.00 C ATOM 374 O HIS A 24 -3.941 6.282 3.259 1.00 0.00 O ATOM 375 CB HIS A 24 -3.917 7.685 0.233 1.00 0.00 C ATOM 376 CG HIS A 24 -4.450 6.287 0.050 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.794 6.018 -0.147 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.824 5.068 0.073 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.930 4.680 -0.228 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.756 4.054 -0.098 1.00 0.00 N ATOM 0 H HIS A 24 -3.003 9.824 0.964 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.116 8.136 2.000 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.457 8.377 -0.413 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.869 7.726 -0.063 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.543 6.706 -0.218 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.763 4.919 0.205 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.872 4.175 -0.379 1.00 0.00 H new ATOM 388 N CYS A 25 -2.012 7.219 2.717 1.00 0.00 N ATOM 389 CA CYS A 25 -1.247 6.279 3.601 1.00 0.00 C ATOM 390 C CYS A 25 -1.055 6.896 4.997 1.00 0.00 C ATOM 391 O CYS A 25 0.058 7.021 5.475 1.00 0.00 O ATOM 392 CB CYS A 25 0.110 6.087 2.911 1.00 0.00 C ATOM 393 SG CYS A 25 0.909 4.593 3.546 1.00 0.00 S ATOM 0 H CYS A 25 -1.444 7.902 2.216 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.770 5.333 3.739 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.027 6.008 1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.745 6.955 3.088 1.00 0.00 H new ATOM 0 HG CYS A 25 0.149 3.564 3.317 1.00 0.00 H new ATOM 399 N SER A 26 -2.127 7.279 5.661 1.00 0.00 N ATOM 400 CA SER A 26 -1.988 7.879 7.022 1.00 0.00 C ATOM 401 C SER A 26 -2.723 7.018 8.063 1.00 0.00 C ATOM 402 O SER A 26 -3.320 7.540 8.985 1.00 0.00 O ATOM 403 CB SER A 26 -2.637 9.258 6.913 1.00 0.00 C ATOM 404 OG SER A 26 -1.879 10.194 7.668 1.00 0.00 O ATOM 0 H SER A 26 -3.084 7.200 5.317 1.00 0.00 H new ATOM 0 HA SER A 26 -0.948 7.941 7.341 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.685 9.569 5.869 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.662 9.221 7.282 1.00 0.00 H new ATOM 0 HG SER A 26 -2.291 11.080 7.599 1.00 0.00 H new ATOM 410 N GLY A 27 -2.689 5.705 7.927 1.00 0.00 N ATOM 411 CA GLY A 27 -3.389 4.836 8.915 1.00 0.00 C ATOM 412 C GLY A 27 -2.567 3.564 9.158 1.00 0.00 C ATOM 413 O GLY A 27 -2.191 2.882 8.224 1.00 0.00 O ATOM 0 H GLY A 27 -2.208 5.209 7.177 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.529 5.374 9.852 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.381 4.575 8.546 1.00 0.00 H new ATOM 417 N ARG A 28 -2.293 3.227 10.403 1.00 0.00 N ATOM 418 CA ARG A 28 -1.499 1.974 10.681 1.00 0.00 C ATOM 419 C ARG A 28 -2.162 0.749 10.011 1.00 0.00 C ATOM 420 O ARG A 28 -1.488 -0.205 9.668 1.00 0.00 O ATOM 421 CB ARG A 28 -1.484 1.799 12.210 1.00 0.00 C ATOM 422 CG ARG A 28 -0.671 0.557 12.584 1.00 0.00 C ATOM 423 CD ARG A 28 -0.932 0.198 14.049 1.00 0.00 C ATOM 424 NE ARG A 28 -2.010 -0.829 14.007 1.00 0.00 N ATOM 425 CZ ARG A 28 -3.261 -0.460 13.970 1.00 0.00 C ATOM 426 NH1 ARG A 28 -4.004 -0.774 12.944 1.00 0.00 N ATOM 427 NH2 ARG A 28 -3.770 0.222 14.959 1.00 0.00 N ATOM 0 H ARG A 28 -2.579 3.755 11.228 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.489 2.055 10.279 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.053 2.682 12.682 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.503 1.703 12.584 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.945 -0.278 11.939 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.391 0.744 12.428 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.033 -0.192 14.526 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.242 1.073 14.621 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.770 -1.820 14.007 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.607 -1.308 12.171 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.982 -0.486 12.915 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.190 0.467 15.761 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.748 0.510 14.930 1.00 0.00 H new ATOM 441 N LYS A 29 -3.471 0.761 9.819 1.00 0.00 N ATOM 442 CA LYS A 29 -4.139 -0.424 9.168 1.00 0.00 C ATOM 443 C LYS A 29 -3.615 -0.620 7.734 1.00 0.00 C ATOM 444 O LYS A 29 -3.512 -1.738 7.266 1.00 0.00 O ATOM 445 CB LYS A 29 -5.648 -0.125 9.140 1.00 0.00 C ATOM 446 CG LYS A 29 -6.428 -1.439 9.197 1.00 0.00 C ATOM 447 CD LYS A 29 -7.917 -1.159 8.983 1.00 0.00 C ATOM 448 CE LYS A 29 -8.720 -2.437 9.239 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.494 -3.279 8.030 1.00 0.00 N ATOM 0 H LYS A 29 -4.094 1.525 10.080 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.927 -1.338 9.723 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.920 0.509 9.984 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.904 0.424 8.234 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.063 -2.124 8.432 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.273 -1.924 10.161 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.249 -0.368 9.655 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.089 -0.807 7.966 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.380 -2.943 10.142 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.779 -2.218 9.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.385 -3.375 7.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.779 -2.830 7.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.160 -4.220 8.320 1.00 0.00 H new ATOM 463 N HIS A 30 -3.291 0.449 7.022 1.00 0.00 N ATOM 464 CA HIS A 30 -2.782 0.283 5.606 1.00 0.00 C ATOM 465 C HIS A 30 -1.621 -0.728 5.563 1.00 0.00 C ATOM 466 O HIS A 30 -1.559 -1.560 4.677 1.00 0.00 O ATOM 467 CB HIS A 30 -2.290 1.665 5.146 1.00 0.00 C ATOM 468 CG HIS A 30 -2.331 1.733 3.644 1.00 0.00 C ATOM 469 ND1 HIS A 30 -1.201 1.577 2.859 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.369 1.934 2.771 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.583 1.686 1.573 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.897 1.904 1.463 1.00 0.00 N ATOM 0 H HIS A 30 -3.355 1.412 7.352 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.571 -0.094 4.955 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.916 2.448 5.574 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.275 1.839 5.502 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.252 1.410 3.194 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.399 2.092 3.056 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.910 1.607 0.732 1.00 0.00 H new ATOM 480 N LYS A 31 -0.710 -0.675 6.517 1.00 0.00 N ATOM 481 CA LYS A 31 0.428 -1.664 6.506 1.00 0.00 C ATOM 482 C LYS A 31 -0.138 -3.082 6.658 1.00 0.00 C ATOM 483 O LYS A 31 0.109 -3.940 5.832 1.00 0.00 O ATOM 484 CB LYS A 31 1.338 -1.319 7.697 1.00 0.00 C ATOM 485 CG LYS A 31 2.784 -1.684 7.358 1.00 0.00 C ATOM 486 CD LYS A 31 3.736 -0.778 8.142 1.00 0.00 C ATOM 487 CE LYS A 31 4.076 -1.433 9.482 1.00 0.00 C ATOM 488 NZ LYS A 31 5.509 -1.102 9.719 1.00 0.00 N ATOM 0 H LYS A 31 -0.703 -0.006 7.287 1.00 0.00 H new ATOM 0 HA LYS A 31 0.991 -1.618 5.574 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.265 -0.256 7.928 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.014 -1.861 8.585 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.974 -2.729 7.604 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.957 -1.572 6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.646 -0.606 7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.275 0.196 8.308 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.444 -1.047 10.282 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.921 -2.511 9.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.817 -1.518 10.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.087 -1.488 8.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.625 -0.069 9.756 1.00 0.00 H new ATOM 502 N GLU A 32 -0.920 -3.332 7.693 1.00 0.00 N ATOM 503 CA GLU A 32 -1.519 -4.707 7.854 1.00 0.00 C ATOM 504 C GLU A 32 -2.386 -5.026 6.624 1.00 0.00 C ATOM 505 O GLU A 32 -2.384 -6.138 6.131 1.00 0.00 O ATOM 506 CB GLU A 32 -2.388 -4.671 9.123 1.00 0.00 C ATOM 507 CG GLU A 32 -1.506 -4.904 10.351 1.00 0.00 C ATOM 508 CD GLU A 32 -1.073 -3.558 10.933 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.673 -3.135 11.908 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.149 -2.972 10.394 1.00 0.00 O ATOM 0 H GLU A 32 -1.165 -2.659 8.419 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.749 -5.473 7.940 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.894 -3.709 9.203 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.163 -5.436 9.068 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.052 -5.477 11.100 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.630 -5.492 10.076 1.00 0.00 H new ATOM 517 N ASN A 33 -3.118 -4.050 6.112 1.00 0.00 N ATOM 518 CA ASN A 33 -3.971 -4.308 4.894 1.00 0.00 C ATOM 519 C ASN A 33 -3.101 -4.853 3.745 1.00 0.00 C ATOM 520 O ASN A 33 -3.523 -5.725 3.009 1.00 0.00 O ATOM 521 CB ASN A 33 -4.586 -2.957 4.495 1.00 0.00 C ATOM 522 CG ASN A 33 -5.812 -2.671 5.371 1.00 0.00 C ATOM 523 OD1 ASN A 33 -6.429 -3.587 5.880 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.197 -1.435 5.575 1.00 0.00 N ATOM 0 H ASN A 33 -3.161 -3.100 6.480 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.745 -5.046 5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.849 -2.162 4.612 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.873 -2.973 3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.011 -1.244 6.159 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.682 -0.664 5.150 1.00 0.00 H new ATOM 531 N VAL A 34 -1.887 -4.354 3.588 1.00 0.00 N ATOM 532 CA VAL A 34 -1.010 -4.875 2.477 1.00 0.00 C ATOM 533 C VAL A 34 -0.648 -6.348 2.738 1.00 0.00 C ATOM 534 O VAL A 34 -0.534 -7.125 1.808 1.00 0.00 O ATOM 535 CB VAL A 34 0.251 -3.993 2.455 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.214 -4.482 1.368 1.00 0.00 C ATOM 537 CG2 VAL A 34 -0.158 -2.549 2.154 1.00 0.00 C ATOM 0 H VAL A 34 -1.473 -3.624 4.168 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.520 -4.833 1.515 1.00 0.00 H new ATOM 0 HB VAL A 34 0.748 -4.049 3.423 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.103 -3.852 1.360 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.502 -5.513 1.574 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.723 -4.429 0.396 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.729 -1.916 2.136 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.654 -2.506 1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.841 -2.196 2.927 1.00 0.00 H new ATOM 547 N LYS A 35 -0.473 -6.752 3.988 1.00 0.00 N ATOM 548 CA LYS A 35 -0.129 -8.200 4.269 1.00 0.00 C ATOM 549 C LYS A 35 -1.140 -9.125 3.572 1.00 0.00 C ATOM 550 O LYS A 35 -0.770 -10.144 3.016 1.00 0.00 O ATOM 551 CB LYS A 35 -0.205 -8.387 5.792 1.00 0.00 C ATOM 552 CG LYS A 35 0.403 -9.738 6.173 1.00 0.00 C ATOM 553 CD LYS A 35 0.516 -9.836 7.696 1.00 0.00 C ATOM 554 CE LYS A 35 1.650 -10.795 8.065 1.00 0.00 C ATOM 555 NZ LYS A 35 2.188 -10.276 9.354 1.00 0.00 N ATOM 0 H LYS A 35 -0.552 -6.155 4.811 1.00 0.00 H new ATOM 0 HA LYS A 35 0.864 -8.447 3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.330 -7.581 6.295 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.242 -8.337 6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.217 -10.549 5.791 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.387 -9.848 5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.707 -8.851 8.121 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.425 -10.189 8.119 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.284 -11.816 8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.420 -10.811 7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.971 -10.882 9.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.535 -9.305 9.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.434 -10.278 10.071 1.00 0.00 H new ATOM 569 N ASP A 36 -2.410 -8.770 3.576 1.00 0.00 N ATOM 570 CA ASP A 36 -3.426 -9.638 2.882 1.00 0.00 C ATOM 571 C ASP A 36 -3.072 -9.782 1.388 1.00 0.00 C ATOM 572 O ASP A 36 -3.381 -10.790 0.778 1.00 0.00 O ATOM 573 CB ASP A 36 -4.787 -8.938 3.035 1.00 0.00 C ATOM 574 CG ASP A 36 -5.884 -9.819 2.434 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.145 -10.871 2.994 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.445 -9.427 1.424 1.00 0.00 O ATOM 0 H ASP A 36 -2.782 -7.931 4.022 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.447 -10.637 3.317 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.994 -8.749 4.088 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.768 -7.970 2.535 1.00 0.00 H new ATOM 581 N TYR A 37 -2.427 -8.793 0.785 1.00 0.00 N ATOM 582 CA TYR A 37 -2.074 -8.921 -0.674 1.00 0.00 C ATOM 583 C TYR A 37 -0.946 -9.948 -0.861 1.00 0.00 C ATOM 584 O TYR A 37 -1.077 -10.874 -1.640 1.00 0.00 O ATOM 585 CB TYR A 37 -1.609 -7.533 -1.141 1.00 0.00 C ATOM 586 CG TYR A 37 -1.446 -7.532 -2.642 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.375 -6.861 -3.446 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.367 -8.203 -3.230 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.224 -6.861 -4.838 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.217 -8.203 -4.621 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.145 -7.532 -5.425 1.00 0.00 C ATOM 592 OH TYR A 37 -0.998 -7.532 -6.798 1.00 0.00 O ATOM 0 H TYR A 37 -2.137 -7.923 1.232 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.931 -9.263 -1.254 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.335 -6.776 -0.843 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.664 -7.275 -0.662 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.208 -6.344 -2.993 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.350 -8.721 -2.610 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.940 -6.343 -5.459 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.615 -8.721 -5.074 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.197 -8.042 -7.041 1.00 0.00 H new ATOM 602 N TYR A 38 0.162 -9.802 -0.155 1.00 0.00 N ATOM 603 CA TYR A 38 1.280 -10.793 -0.315 1.00 0.00 C ATOM 604 C TYR A 38 1.270 -11.844 0.818 1.00 0.00 C ATOM 605 O TYR A 38 2.308 -12.347 1.200 1.00 0.00 O ATOM 606 CB TYR A 38 2.594 -9.970 -0.339 1.00 0.00 C ATOM 607 CG TYR A 38 2.947 -9.409 1.030 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.746 -10.152 1.909 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.493 -8.139 1.409 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.084 -9.628 3.163 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.830 -7.617 2.662 1.00 0.00 C ATOM 612 CZ TYR A 38 3.625 -8.362 3.540 1.00 0.00 C ATOM 613 OH TYR A 38 3.959 -7.846 4.775 1.00 0.00 O ATOM 0 H TYR A 38 0.335 -9.051 0.513 1.00 0.00 H new ATOM 0 HA TYR A 38 1.172 -11.364 -1.237 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.409 -10.601 -0.692 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.494 -9.150 -1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.102 -11.130 1.619 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.881 -7.562 0.732 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.700 -10.202 3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.477 -6.639 2.952 1.00 0.00 H new ATOM 0 HH TYR A 38 4.934 -7.799 4.857 1.00 0.00 H new ATOM 623 N GLN A 39 0.112 -12.203 1.344 1.00 0.00 N ATOM 624 CA GLN A 39 0.084 -13.241 2.437 1.00 0.00 C ATOM 625 C GLN A 39 0.286 -14.642 1.841 1.00 0.00 C ATOM 626 O GLN A 39 0.972 -15.468 2.415 1.00 0.00 O ATOM 627 CB GLN A 39 -1.294 -13.139 3.112 1.00 0.00 C ATOM 628 CG GLN A 39 -1.139 -13.320 4.624 1.00 0.00 C ATOM 629 CD GLN A 39 -0.713 -14.762 4.926 1.00 0.00 C ATOM 630 OE1 GLN A 39 0.463 -15.069 4.919 1.00 0.00 O ATOM 631 NE2 GLN A 39 -1.620 -15.670 5.193 1.00 0.00 N ATOM 0 H GLN A 39 -0.797 -11.830 1.070 1.00 0.00 H new ATOM 0 HA GLN A 39 0.883 -13.072 3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.745 -12.171 2.896 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.964 -13.900 2.711 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.396 -12.622 5.010 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.080 -13.095 5.126 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.608 -15.417 5.200 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.338 -16.629 5.394 1.00 0.00 H new ATOM 640 N LYS A 40 -0.292 -14.916 0.692 1.00 0.00 N ATOM 641 CA LYS A 40 -0.114 -16.265 0.063 1.00 0.00 C ATOM 642 C LYS A 40 0.778 -16.165 -1.187 1.00 0.00 C ATOM 643 O LYS A 40 0.613 -16.918 -2.129 1.00 0.00 O ATOM 644 CB LYS A 40 -1.517 -16.702 -0.335 1.00 0.00 C ATOM 645 CG LYS A 40 -1.665 -18.211 -0.135 1.00 0.00 C ATOM 646 CD LYS A 40 -2.042 -18.500 1.319 1.00 0.00 C ATOM 647 CE LYS A 40 -2.446 -19.969 1.463 1.00 0.00 C ATOM 648 NZ LYS A 40 -1.228 -20.654 1.980 1.00 0.00 N ATOM 0 H LYS A 40 -0.876 -14.266 0.166 1.00 0.00 H new ATOM 0 HA LYS A 40 0.365 -16.970 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.257 -16.172 0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.707 -16.443 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.430 -18.604 -0.805 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.732 -18.715 -0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.200 -18.278 1.974 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.864 -17.854 1.627 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.284 -20.082 2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.759 -20.388 0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.426 -21.667 2.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.448 -20.535 1.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.958 -20.239 2.894 1.00 0.00 H new ATOM 662 N TRP A 41 1.716 -15.243 -1.211 1.00 0.00 N ATOM 663 CA TRP A 41 2.606 -15.103 -2.408 1.00 0.00 C ATOM 664 C TRP A 41 4.025 -15.590 -2.080 1.00 0.00 C ATOM 665 O TRP A 41 4.541 -16.478 -2.733 1.00 0.00 O ATOM 666 CB TRP A 41 2.612 -13.601 -2.729 1.00 0.00 C ATOM 667 CG TRP A 41 3.365 -13.333 -4.005 1.00 0.00 C ATOM 668 CD1 TRP A 41 3.478 -14.187 -5.055 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.103 -12.133 -4.379 1.00 0.00 C ATOM 670 NE1 TRP A 41 4.241 -13.587 -6.040 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.649 -12.321 -5.672 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.353 -10.913 -3.726 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.414 -11.333 -6.294 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.122 -9.916 -4.350 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.651 -10.126 -5.630 1.00 0.00 C ATOM 0 H TRP A 41 1.902 -14.584 -0.455 1.00 0.00 H new ATOM 0 HA TRP A 41 2.256 -15.698 -3.251 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.588 -13.240 -2.822 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.070 -13.050 -1.908 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.043 -15.174 -5.111 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.474 -14.027 -6.930 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.951 -10.741 -2.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.820 -11.500 -7.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.306 -8.982 -3.840 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.242 -9.356 -6.104 1.00 0.00 H new ATOM 686 N MET A 42 4.663 -15.020 -1.077 1.00 0.00 N ATOM 687 CA MET A 42 6.045 -15.463 -0.724 1.00 0.00 C ATOM 688 C MET A 42 6.094 -15.914 0.746 1.00 0.00 C ATOM 689 O MET A 42 6.903 -15.439 1.520 1.00 0.00 O ATOM 690 CB MET A 42 6.930 -14.229 -0.950 1.00 0.00 C ATOM 691 CG MET A 42 8.128 -14.610 -1.830 1.00 0.00 C ATOM 692 SD MET A 42 8.538 -13.239 -2.941 1.00 0.00 S ATOM 693 CE MET A 42 6.966 -13.188 -3.835 1.00 0.00 C ATOM 0 H MET A 42 4.284 -14.273 -0.495 1.00 0.00 H new ATOM 0 HA MET A 42 6.378 -16.310 -1.324 1.00 0.00 H new ATOM 0 HB2 MET A 42 6.353 -13.437 -1.427 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.278 -13.838 0.006 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.987 -14.852 -1.205 1.00 0.00 H new ATOM 0 HG3 MET A 42 7.895 -15.503 -2.410 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.157 -13.045 -4.899 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.432 -14.126 -3.685 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.361 -12.362 -3.461 1.00 0.00 H new ATOM 703 N GLU A 43 5.231 -16.835 1.142 1.00 0.00 N ATOM 704 CA GLU A 43 5.229 -17.319 2.564 1.00 0.00 C ATOM 705 C GLU A 43 5.100 -16.134 3.539 1.00 0.00 C ATOM 706 O GLU A 43 4.862 -15.015 3.125 1.00 0.00 O ATOM 707 CB GLU A 43 6.573 -18.037 2.755 1.00 0.00 C ATOM 708 CG GLU A 43 6.364 -19.552 2.678 1.00 0.00 C ATOM 709 CD GLU A 43 5.894 -20.074 4.038 1.00 0.00 C ATOM 710 OE1 GLU A 43 6.470 -21.038 4.511 1.00 0.00 O ATOM 711 OE2 GLU A 43 4.966 -19.498 4.582 1.00 0.00 O ATOM 0 H GLU A 43 4.531 -17.268 0.539 1.00 0.00 H new ATOM 0 HA GLU A 43 4.387 -17.982 2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.279 -17.718 1.988 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.006 -17.768 3.718 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.627 -19.789 1.911 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.293 -20.044 2.390 1.00 0.00 H new ATOM 718 N GLU A 44 5.256 -16.366 4.828 1.00 0.00 N ATOM 719 CA GLU A 44 5.137 -15.231 5.810 1.00 0.00 C ATOM 720 C GLU A 44 6.463 -14.458 5.883 1.00 0.00 C ATOM 721 O GLU A 44 7.371 -14.708 5.114 1.00 0.00 O ATOM 722 CB GLU A 44 4.806 -15.863 7.171 1.00 0.00 C ATOM 723 CG GLU A 44 3.492 -16.639 7.070 1.00 0.00 C ATOM 724 CD GLU A 44 3.518 -17.816 8.047 1.00 0.00 C ATOM 725 OE1 GLU A 44 4.124 -18.822 7.718 1.00 0.00 O ATOM 726 OE2 GLU A 44 2.930 -17.691 9.109 1.00 0.00 O ATOM 0 H GLU A 44 5.458 -17.278 5.237 1.00 0.00 H new ATOM 0 HA GLU A 44 4.362 -14.525 5.510 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.611 -16.530 7.479 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.725 -15.088 7.933 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.652 -15.983 7.297 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.348 -17.001 6.052 1.00 0.00 H new ATOM 733 N GLN A 45 6.588 -13.515 6.801 1.00 0.00 N ATOM 734 CA GLN A 45 7.858 -12.724 6.917 1.00 0.00 C ATOM 735 C GLN A 45 8.214 -12.076 5.568 1.00 0.00 C ATOM 736 O GLN A 45 9.126 -12.509 4.889 1.00 0.00 O ATOM 737 CB GLN A 45 8.936 -13.731 7.335 1.00 0.00 C ATOM 738 CG GLN A 45 10.204 -12.980 7.748 1.00 0.00 C ATOM 739 CD GLN A 45 10.953 -13.790 8.813 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.092 -14.991 8.687 1.00 0.00 O ATOM 741 NE2 GLN A 45 11.449 -13.186 9.865 1.00 0.00 N ATOM 0 H GLN A 45 5.863 -13.263 7.472 1.00 0.00 H new ATOM 0 HA GLN A 45 7.764 -11.914 7.641 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.576 -14.342 8.163 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.155 -14.409 6.510 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.844 -12.820 6.880 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.946 -11.996 8.139 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.335 -12.178 9.976 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.949 -13.723 10.573 1.00 0.00 H new ATOM 750 N ALA A 46 7.502 -11.039 5.174 1.00 0.00 N ATOM 751 CA ALA A 46 7.806 -10.372 3.870 1.00 0.00 C ATOM 752 C ALA A 46 7.473 -8.873 3.944 1.00 0.00 C ATOM 753 O ALA A 46 6.537 -8.410 3.319 1.00 0.00 O ATOM 754 CB ALA A 46 6.913 -11.077 2.847 1.00 0.00 C ATOM 0 H ALA A 46 6.729 -10.631 5.699 1.00 0.00 H new ATOM 0 HA ALA A 46 8.861 -10.444 3.606 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.077 -10.644 1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.157 -12.139 2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.868 -10.951 3.129 1.00 0.00 H new ATOM 760 N GLN A 47 8.238 -8.109 4.695 1.00 0.00 N ATOM 761 CA GLN A 47 7.959 -6.643 4.792 1.00 0.00 C ATOM 762 C GLN A 47 9.105 -5.831 4.162 1.00 0.00 C ATOM 763 O GLN A 47 9.412 -4.742 4.612 1.00 0.00 O ATOM 764 CB GLN A 47 7.847 -6.352 6.290 1.00 0.00 C ATOM 765 CG GLN A 47 6.666 -5.409 6.543 1.00 0.00 C ATOM 766 CD GLN A 47 7.005 -4.458 7.698 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.929 -3.677 7.599 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.294 -4.487 8.799 1.00 0.00 N ATOM 0 H GLN A 47 9.036 -8.437 5.239 1.00 0.00 H new ATOM 0 HA GLN A 47 7.051 -6.365 4.257 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.708 -7.282 6.842 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.770 -5.901 6.653 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.444 -4.838 5.642 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.773 -5.985 6.783 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.517 -5.141 8.887 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.518 -3.855 9.568 1.00 0.00 H new ATOM 777 N SER A 48 9.732 -6.337 3.117 1.00 0.00 N ATOM 778 CA SER A 48 10.841 -5.571 2.463 1.00 0.00 C ATOM 779 C SER A 48 10.342 -4.994 1.128 1.00 0.00 C ATOM 780 O SER A 48 10.469 -3.811 0.876 1.00 0.00 O ATOM 781 CB SER A 48 11.963 -6.586 2.227 1.00 0.00 C ATOM 782 OG SER A 48 12.798 -6.125 1.172 1.00 0.00 O ATOM 0 H SER A 48 9.522 -7.241 2.695 1.00 0.00 H new ATOM 0 HA SER A 48 11.187 -4.738 3.074 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.547 -6.718 3.138 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.542 -7.559 1.974 1.00 0.00 H new ATOM 0 HG SER A 48 13.519 -6.771 1.019 1.00 0.00 H new ATOM 788 N LEU A 49 9.762 -5.817 0.275 1.00 0.00 N ATOM 789 CA LEU A 49 9.243 -5.292 -1.040 1.00 0.00 C ATOM 790 C LEU A 49 8.159 -4.210 -0.826 1.00 0.00 C ATOM 791 O LEU A 49 7.918 -3.408 -1.709 1.00 0.00 O ATOM 792 CB LEU A 49 8.659 -6.495 -1.809 1.00 0.00 C ATOM 793 CG LEU A 49 7.507 -7.136 -1.011 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.277 -7.289 -1.911 1.00 0.00 C ATOM 795 CD2 LEU A 49 7.935 -8.519 -0.495 1.00 0.00 C ATOM 0 H LEU A 49 9.627 -6.816 0.429 1.00 0.00 H new ATOM 0 HA LEU A 49 10.050 -4.822 -1.602 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.297 -6.170 -2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.440 -7.234 -1.989 1.00 0.00 H new ATOM 0 HG LEU A 49 7.262 -6.494 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.465 -7.743 -1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.965 -6.308 -2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.525 -7.925 -2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.116 -8.967 0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.188 -9.160 -1.339 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.805 -8.412 0.153 1.00 0.00 H new ATOM 807 N ILE A 50 7.504 -4.163 0.325 1.00 0.00 N ATOM 808 CA ILE A 50 6.454 -3.106 0.540 1.00 0.00 C ATOM 809 C ILE A 50 7.127 -1.770 0.894 1.00 0.00 C ATOM 810 O ILE A 50 6.783 -0.738 0.351 1.00 0.00 O ATOM 811 CB ILE A 50 5.581 -3.593 1.711 1.00 0.00 C ATOM 812 CG1 ILE A 50 4.964 -4.960 1.369 1.00 0.00 C ATOM 813 CG2 ILE A 50 4.469 -2.576 1.992 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.076 -4.854 0.121 1.00 0.00 C ATOM 0 H ILE A 50 7.650 -4.800 1.108 1.00 0.00 H new ATOM 0 HA ILE A 50 5.854 -2.948 -0.356 1.00 0.00 H new ATOM 0 HB ILE A 50 6.203 -3.694 2.600 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.755 -5.690 1.198 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.375 -5.320 2.212 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.856 -2.928 2.822 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.912 -1.614 2.250 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.847 -2.462 1.104 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.648 -5.831 -0.105 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.273 -4.140 0.305 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.675 -4.516 -0.724 1.00 0.00 H new ATOM 826 N ASP A 51 8.088 -1.779 1.799 1.00 0.00 N ATOM 827 CA ASP A 51 8.774 -0.488 2.171 1.00 0.00 C ATOM 828 C ASP A 51 9.460 0.125 0.936 1.00 0.00 C ATOM 829 O ASP A 51 9.465 1.330 0.768 1.00 0.00 O ATOM 830 CB ASP A 51 9.825 -0.835 3.238 1.00 0.00 C ATOM 831 CG ASP A 51 9.123 -1.297 4.515 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.566 -0.909 5.585 1.00 0.00 O ATOM 833 OD2 ASP A 51 8.155 -2.032 4.404 1.00 0.00 O ATOM 0 H ASP A 51 8.423 -2.609 2.289 1.00 0.00 H new ATOM 0 HA ASP A 51 8.056 0.240 2.549 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.487 -1.619 2.870 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.447 0.035 3.447 1.00 0.00 H new ATOM 838 N LYS A 52 10.037 -0.687 0.071 1.00 0.00 N ATOM 839 CA LYS A 52 10.716 -0.117 -1.149 1.00 0.00 C ATOM 840 C LYS A 52 9.674 0.321 -2.193 1.00 0.00 C ATOM 841 O LYS A 52 9.867 1.308 -2.877 1.00 0.00 O ATOM 842 CB LYS A 52 11.603 -1.234 -1.721 1.00 0.00 C ATOM 843 CG LYS A 52 12.812 -0.615 -2.425 1.00 0.00 C ATOM 844 CD LYS A 52 13.985 -0.533 -1.446 1.00 0.00 C ATOM 845 CE LYS A 52 15.295 -0.401 -2.227 1.00 0.00 C ATOM 846 NZ LYS A 52 16.327 -0.103 -1.197 1.00 0.00 N ATOM 0 H LYS A 52 10.068 -1.703 0.154 1.00 0.00 H new ATOM 0 HA LYS A 52 11.306 0.762 -0.890 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.934 -1.896 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.033 -1.843 -2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.089 -1.216 -3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.562 0.380 -2.794 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.858 0.321 -0.781 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.012 -1.424 -0.819 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.528 -1.320 -2.765 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.235 0.396 -2.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.255 0.002 -1.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.082 0.780 -0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.366 -0.882 -0.509 1.00 0.00 H new ATOM 860 N THR A 53 8.572 -0.393 -2.323 1.00 0.00 N ATOM 861 CA THR A 53 7.537 0.019 -3.336 1.00 0.00 C ATOM 862 C THR A 53 6.634 1.117 -2.751 1.00 0.00 C ATOM 863 O THR A 53 6.275 2.054 -3.439 1.00 0.00 O ATOM 864 CB THR A 53 6.712 -1.238 -3.655 1.00 0.00 C ATOM 865 OG1 THR A 53 7.584 -2.284 -4.061 1.00 0.00 O ATOM 866 CG2 THR A 53 5.722 -0.930 -4.778 1.00 0.00 C ATOM 0 H THR A 53 8.348 -1.228 -1.782 1.00 0.00 H new ATOM 0 HA THR A 53 8.002 0.421 -4.236 1.00 0.00 H new ATOM 0 HB THR A 53 6.162 -1.548 -2.766 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.599 -2.983 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.138 -1.822 -5.003 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.054 -0.128 -4.464 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.268 -0.619 -5.669 1.00 0.00 H new ATOM 874 N THR A 54 6.263 1.016 -1.489 1.00 0.00 N ATOM 875 CA THR A 54 5.379 2.079 -0.884 1.00 0.00 C ATOM 876 C THR A 54 6.063 3.454 -0.975 1.00 0.00 C ATOM 877 O THR A 54 5.417 4.450 -1.242 1.00 0.00 O ATOM 878 CB THR A 54 5.165 1.695 0.590 1.00 0.00 C ATOM 879 OG1 THR A 54 6.425 1.465 1.205 1.00 0.00 O ATOM 880 CG2 THR A 54 4.317 0.424 0.668 1.00 0.00 C ATOM 0 H THR A 54 6.528 0.258 -0.860 1.00 0.00 H new ATOM 0 HA THR A 54 4.429 2.143 -1.415 1.00 0.00 H new ATOM 0 HB THR A 54 4.651 2.505 1.107 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.645 0.511 1.153 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.165 0.151 1.712 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.351 0.601 0.195 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.830 -0.388 0.152 1.00 0.00 H new ATOM 888 N ALA A 55 7.363 3.520 -0.764 1.00 0.00 N ATOM 889 CA ALA A 55 8.066 4.846 -0.852 1.00 0.00 C ATOM 890 C ALA A 55 8.603 5.063 -2.276 1.00 0.00 C ATOM 891 O ALA A 55 8.493 6.145 -2.822 1.00 0.00 O ATOM 892 CB ALA A 55 9.223 4.786 0.155 1.00 0.00 C ATOM 0 H ALA A 55 7.959 2.724 -0.538 1.00 0.00 H new ATOM 0 HA ALA A 55 7.392 5.673 -0.627 1.00 0.00 H new ATOM 0 HB1 ALA A 55 9.772 5.727 0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 55 8.826 4.619 1.156 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.894 3.969 -0.110 1.00 0.00 H new ATOM 898 N ALA A 56 9.177 4.046 -2.889 1.00 0.00 N ATOM 899 CA ALA A 56 9.707 4.214 -4.285 1.00 0.00 C ATOM 900 C ALA A 56 8.658 3.758 -5.312 1.00 0.00 C ATOM 901 O ALA A 56 8.926 2.911 -6.147 1.00 0.00 O ATOM 902 CB ALA A 56 10.953 3.337 -4.373 1.00 0.00 C ATOM 0 H ALA A 56 9.300 3.117 -2.486 1.00 0.00 H new ATOM 0 HA ALA A 56 9.939 5.257 -4.501 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.385 3.418 -5.370 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.683 3.667 -3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.682 2.299 -4.178 1.00 0.00 H new ATOM 908 N PHE A 57 7.470 4.311 -5.262 1.00 0.00 N ATOM 909 CA PHE A 57 6.410 3.904 -6.246 1.00 0.00 C ATOM 910 C PHE A 57 6.430 4.839 -7.465 1.00 0.00 C ATOM 911 O PHE A 57 6.463 4.386 -8.594 1.00 0.00 O ATOM 912 CB PHE A 57 5.071 4.018 -5.504 1.00 0.00 C ATOM 913 CG PHE A 57 4.060 3.096 -6.142 1.00 0.00 C ATOM 914 CD1 PHE A 57 3.505 3.420 -7.385 1.00 0.00 C ATOM 915 CD2 PHE A 57 3.679 1.916 -5.491 1.00 0.00 C ATOM 916 CE1 PHE A 57 2.567 2.565 -7.977 1.00 0.00 C ATOM 917 CE2 PHE A 57 2.741 1.062 -6.083 1.00 0.00 C ATOM 918 CZ PHE A 57 2.186 1.386 -7.326 1.00 0.00 C ATOM 0 H PHE A 57 7.187 5.022 -4.588 1.00 0.00 H new ATOM 0 HA PHE A 57 6.573 2.891 -6.612 1.00 0.00 H new ATOM 0 HB2 PHE A 57 5.202 3.759 -4.453 1.00 0.00 H new ATOM 0 HB3 PHE A 57 4.712 5.047 -5.536 1.00 0.00 H new ATOM 0 HD1 PHE A 57 3.800 4.329 -7.888 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.109 1.665 -4.533 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.138 2.815 -8.936 1.00 0.00 H new ATOM 0 HE2 PHE A 57 2.446 0.153 -5.580 1.00 0.00 H new ATOM 0 HZ PHE A 57 1.463 0.726 -7.783 1.00 0.00 H new ATOM 928 N GLN A 58 6.409 6.140 -7.251 1.00 0.00 N ATOM 929 CA GLN A 58 6.425 7.088 -8.406 1.00 0.00 C ATOM 930 C GLN A 58 7.674 7.983 -8.345 1.00 0.00 C ATOM 931 O GLN A 58 7.583 9.188 -8.482 1.00 0.00 O ATOM 932 CB GLN A 58 5.156 7.926 -8.247 1.00 0.00 C ATOM 933 CG GLN A 58 4.565 8.225 -9.626 1.00 0.00 C ATOM 934 CD GLN A 58 3.057 8.473 -9.493 1.00 0.00 C ATOM 935 OE1 GLN A 58 2.646 9.484 -8.960 1.00 0.00 O ATOM 936 NE2 GLN A 58 2.205 7.591 -9.958 1.00 0.00 N ATOM 0 H GLN A 58 6.382 6.578 -6.330 1.00 0.00 H new ATOM 0 HA GLN A 58 6.455 6.570 -9.364 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.429 7.391 -7.636 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.385 8.857 -7.728 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.051 9.099 -10.060 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.749 7.389 -10.301 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.545 6.740 -10.406 1.00 0.00 H new ATOM 0 HE22 GLN A 58 1.202 7.756 -9.871 1.00 0.00 H new ATOM 945 N GLN A 59 8.846 7.407 -8.140 1.00 0.00 N ATOM 946 CA GLN A 59 10.100 8.230 -8.072 1.00 0.00 C ATOM 947 C GLN A 59 9.948 9.375 -7.054 1.00 0.00 C ATOM 948 O GLN A 59 9.701 10.507 -7.426 1.00 0.00 O ATOM 949 CB GLN A 59 10.295 8.790 -9.485 1.00 0.00 C ATOM 950 CG GLN A 59 11.693 9.399 -9.605 1.00 0.00 C ATOM 951 CD GLN A 59 11.731 10.366 -10.794 1.00 0.00 C ATOM 952 OE1 GLN A 59 10.799 11.116 -11.007 1.00 0.00 O ATOM 953 NE2 GLN A 59 12.775 10.385 -11.589 1.00 0.00 N ATOM 0 H GLN A 59 8.983 6.404 -8.018 1.00 0.00 H new ATOM 0 HA GLN A 59 10.954 7.636 -7.748 1.00 0.00 H new ATOM 0 HB2 GLN A 59 10.168 7.997 -10.222 1.00 0.00 H new ATOM 0 HB3 GLN A 59 9.538 9.546 -9.696 1.00 0.00 H new ATOM 0 HG2 GLN A 59 11.952 9.926 -8.686 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.434 8.611 -9.740 1.00 0.00 H new ATOM 0 HE21 GLN A 59 13.560 9.758 -11.415 1.00 0.00 H new ATOM 0 HE22 GLN A 59 12.801 11.027 -12.381 1.00 0.00 H new ATOM 962 N GLY A 60 10.094 9.093 -5.775 1.00 0.00 N ATOM 963 CA GLY A 60 9.956 10.169 -4.751 1.00 0.00 C ATOM 964 C GLY A 60 11.338 10.506 -4.171 1.00 0.00 C ATOM 965 O GLY A 60 11.754 11.650 -4.184 1.00 0.00 O ATOM 0 H GLY A 60 10.302 8.166 -5.404 1.00 0.00 H new ATOM 0 HA2 GLY A 60 9.512 11.058 -5.200 1.00 0.00 H new ATOM 0 HA3 GLY A 60 9.285 9.844 -3.955 1.00 0.00 H new ATOM 969 N LYS A 61 12.055 9.524 -3.665 1.00 0.00 N ATOM 970 CA LYS A 61 13.406 9.801 -3.090 1.00 0.00 C ATOM 971 C LYS A 61 14.453 8.892 -3.740 1.00 0.00 C ATOM 972 O LYS A 61 14.223 7.695 -3.783 1.00 0.00 O ATOM 973 CB LYS A 61 13.275 9.490 -1.599 1.00 0.00 C ATOM 974 CG LYS A 61 14.272 10.340 -0.810 1.00 0.00 C ATOM 975 CD LYS A 61 13.731 10.588 0.599 1.00 0.00 C ATOM 976 CE LYS A 61 14.653 11.559 1.339 1.00 0.00 C ATOM 977 NZ LYS A 61 14.204 12.914 0.915 1.00 0.00 N ATOM 978 OXT LYS A 61 15.467 9.410 -4.181 1.00 0.00 O ATOM 0 H LYS A 61 11.760 8.548 -3.628 1.00 0.00 H new ATOM 0 HA LYS A 61 13.726 10.828 -3.264 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.259 9.696 -1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 61 13.462 8.431 -1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 61 15.236 9.833 -0.757 1.00 0.00 H new ATOM 0 HG3 LYS A 61 14.439 11.289 -1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.722 10.998 0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.664 9.647 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.571 11.436 2.419 1.00 0.00 H new ATOM 0 HE3 LYS A 61 15.697 11.389 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 15.030 13.538 0.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 13.710 12.846 0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 13.558 13.305 1.630 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -4.130 2.158 -0.091 1.00 0.00 ZN