USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 426 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 25 TYR OH : rot 150:sc= -1.12 USER MOD Set 1.2: A 29 THR OG1 : rot 141:sc= 1.11 USER MOD Set 1.3: A 31 THR OG1 : rot 71:sc= 0.923 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.121 K(o=0.12,f=-6.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 172:sc= 1.26 (180deg=1.01) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 23 LYS NZ :NH3+ -158:sc= 0.0107 (180deg=-0.0141) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.307 F(o=-3.2!,f=-0.31) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 29:sc= 0.926 USER MOD Single : A 42 THR OG1 : rot -110:sc= 0 USER MOD Single : A 43 THR OG1 : rot -100:sc= -0.245 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.276 F(o=-3.6!,f=-0.28) USER MOD Single : A 48 LYS NZ :NH3+ -176:sc= 0.0897 (180deg=0.0471) USER MOD Single : A 51 LYS NZ :NH3+ 153:sc= 1.36 (180deg=1.21) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= -0.282 K(o=-0.28,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.922 5.555 9.316 1.00 0.00 N ATOM 2 CA ARG A 1 9.735 4.785 8.872 1.00 0.00 C ATOM 3 C ARG A 1 10.165 3.594 8.004 1.00 0.00 C ATOM 4 O ARG A 1 10.014 2.445 8.424 1.00 0.00 O ATOM 5 CB ARG A 1 8.789 5.734 8.125 1.00 0.00 C ATOM 6 CG ARG A 1 7.333 5.319 8.214 1.00 0.00 C ATOM 7 CD ARG A 1 6.396 6.428 7.769 1.00 0.00 C ATOM 8 NE ARG A 1 5.001 5.985 7.768 1.00 0.00 N ATOM 9 CZ ARG A 1 4.248 5.862 8.862 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.719 6.230 10.049 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.017 5.395 8.756 1.00 0.00 N ATOM 0 H1 ARG A 1 10.616 6.358 9.902 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.547 4.938 9.873 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.436 5.910 8.485 1.00 0.00 H new ATOM 0 HA ARG A 1 9.206 4.372 9.731 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.899 6.740 8.531 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.084 5.779 7.077 1.00 0.00 H new ATOM 0 HG2 ARG A 1 7.169 4.436 7.596 1.00 0.00 H new ATOM 0 HG3 ARG A 1 7.099 5.037 9.240 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.506 7.286 8.432 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.674 6.761 6.769 1.00 0.00 H new ATOM 0 HE ARG A 1 4.576 5.755 6.870 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.662 6.610 10.128 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.137 6.133 10.881 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.648 5.131 7.842 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.435 5.298 9.588 1.00 0.00 H new ATOM 27 N ILE A 2 10.714 3.889 6.805 1.00 0.00 N ATOM 28 CA ILE A 2 11.212 2.862 5.838 1.00 0.00 C ATOM 29 C ILE A 2 10.321 1.591 5.787 1.00 0.00 C ATOM 30 O ILE A 2 10.756 0.478 6.094 1.00 0.00 O ATOM 31 CB ILE A 2 12.707 2.470 6.124 1.00 0.00 C ATOM 32 CG1 ILE A 2 13.211 1.427 5.114 1.00 0.00 C ATOM 33 CG2 ILE A 2 12.884 1.968 7.552 1.00 0.00 C ATOM 34 CD1 ILE A 2 14.543 0.812 5.494 1.00 0.00 C ATOM 0 H ILE A 2 10.829 4.846 6.471 1.00 0.00 H new ATOM 0 HA ILE A 2 11.157 3.332 4.856 1.00 0.00 H new ATOM 0 HB ILE A 2 13.309 3.371 6.008 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.468 0.635 5.020 1.00 0.00 H new ATOM 0 HG13 ILE A 2 13.303 1.896 4.134 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.929 1.705 7.718 1.00 0.00 H new ATOM 0 HG22 ILE A 2 12.591 2.751 8.252 1.00 0.00 H new ATOM 0 HG23 ILE A 2 12.259 1.089 7.709 1.00 0.00 H new ATOM 0 HD11 ILE A 2 14.837 0.085 4.737 1.00 0.00 H new ATOM 0 HD12 ILE A 2 15.299 1.594 5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.452 0.314 6.459 1.00 0.00 H new ATOM 46 N PRO A 3 9.034 1.742 5.455 1.00 0.00 N ATOM 47 CA PRO A 3 8.084 0.645 5.418 1.00 0.00 C ATOM 48 C PRO A 3 7.684 0.213 4.009 1.00 0.00 C ATOM 49 O PRO A 3 6.592 -0.311 3.815 1.00 0.00 O ATOM 50 CB PRO A 3 6.880 1.282 6.106 1.00 0.00 C ATOM 51 CG PRO A 3 7.094 2.774 5.997 1.00 0.00 C ATOM 52 CD PRO A 3 8.341 2.978 5.166 1.00 0.00 C ATOM 0 HA PRO A 3 8.487 -0.260 5.872 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.949 0.983 5.624 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.814 0.970 7.148 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.235 3.254 5.529 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.210 3.221 6.984 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.121 3.095 4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.908 3.857 5.473 1.00 0.00 H new ATOM 60 N VAL A 4 8.537 0.450 3.022 1.00 0.00 N ATOM 61 CA VAL A 4 8.199 0.084 1.645 1.00 0.00 C ATOM 62 C VAL A 4 9.382 -0.577 0.943 1.00 0.00 C ATOM 63 O VAL A 4 10.540 -0.293 1.255 1.00 0.00 O ATOM 64 CB VAL A 4 7.736 1.324 0.821 1.00 0.00 C ATOM 65 CG1 VAL A 4 7.235 0.916 -0.562 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.656 2.100 1.564 1.00 0.00 C ATOM 0 H VAL A 4 9.452 0.885 3.140 1.00 0.00 H new ATOM 0 HA VAL A 4 7.375 -0.627 1.701 1.00 0.00 H new ATOM 0 HB VAL A 4 8.603 1.972 0.692 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.920 1.803 -1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.037 0.418 -1.107 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.390 0.235 -0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.351 2.960 0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.796 1.453 1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.048 2.443 2.521 1.00 0.00 H new ATOM 76 N LYS A 5 9.084 -1.457 -0.011 1.00 0.00 N ATOM 77 CA LYS A 5 10.127 -2.150 -0.753 1.00 0.00 C ATOM 78 C LYS A 5 9.942 -2.002 -2.261 1.00 0.00 C ATOM 79 O LYS A 5 10.633 -1.217 -2.907 1.00 0.00 O ATOM 80 CB LYS A 5 10.146 -3.634 -0.379 1.00 0.00 C ATOM 81 CG LYS A 5 11.397 -4.079 0.364 1.00 0.00 C ATOM 82 CD LYS A 5 12.650 -3.885 -0.473 1.00 0.00 C ATOM 83 CE LYS A 5 13.901 -4.218 0.329 1.00 0.00 C ATOM 84 NZ LYS A 5 15.131 -4.143 -0.498 1.00 0.00 N ATOM 0 H LYS A 5 8.133 -1.704 -0.285 1.00 0.00 H new ATOM 0 HA LYS A 5 11.079 -1.693 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.275 -3.852 0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.048 -4.227 -1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.489 -3.514 1.292 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.302 -5.130 0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.602 -4.519 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.702 -2.854 -0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.987 -3.529 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.807 -5.220 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.958 -4.377 0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 15.062 -4.819 -1.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 15.236 -3.180 -0.877 1.00 0.00 H new ATOM 98 N TYR A 6 9.029 -2.778 -2.824 1.00 0.00 N ATOM 99 CA TYR A 6 8.795 -2.741 -4.263 1.00 0.00 C ATOM 100 C TYR A 6 7.609 -1.847 -4.612 1.00 0.00 C ATOM 101 O TYR A 6 6.752 -1.584 -3.770 1.00 0.00 O ATOM 102 CB TYR A 6 8.553 -4.156 -4.810 1.00 0.00 C ATOM 103 CG TYR A 6 9.553 -5.193 -4.320 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.436 -5.768 -3.058 1.00 0.00 C ATOM 105 CD2 TYR A 6 10.623 -5.589 -5.118 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.346 -6.700 -2.608 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.537 -6.525 -4.671 1.00 0.00 C ATOM 108 CZ TYR A 6 11.394 -7.077 -3.416 1.00 0.00 C ATOM 109 OH TYR A 6 12.302 -8.005 -2.965 1.00 0.00 O ATOM 0 H TYR A 6 8.441 -3.437 -2.313 1.00 0.00 H new ATOM 0 HA TYR A 6 9.689 -2.325 -4.727 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.549 -4.475 -4.530 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.585 -4.123 -5.899 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.615 -5.478 -2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.741 -5.158 -6.101 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.237 -7.133 -1.625 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.360 -6.823 -5.303 1.00 0.00 H new ATOM 0 HH TYR A 6 12.979 -8.162 -3.656 1.00 0.00 H new ATOM 119 N GLY A 7 7.569 -1.396 -5.861 1.00 0.00 N ATOM 120 CA GLY A 7 6.489 -0.542 -6.336 1.00 0.00 C ATOM 121 C GLY A 7 6.998 0.784 -6.846 1.00 0.00 C ATOM 122 O GLY A 7 8.167 0.896 -7.215 1.00 0.00 O ATOM 0 H GLY A 7 8.276 -1.609 -6.565 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.947 -1.052 -7.132 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.780 -0.371 -5.526 1.00 0.00 H new ATOM 126 N ASN A 8 6.138 1.790 -6.883 1.00 0.00 N ATOM 127 CA ASN A 8 6.552 3.105 -7.378 1.00 0.00 C ATOM 128 C ASN A 8 6.702 4.131 -6.250 1.00 0.00 C ATOM 129 O ASN A 8 6.859 5.326 -6.501 1.00 0.00 O ATOM 130 CB ASN A 8 5.591 3.617 -8.462 1.00 0.00 C ATOM 131 CG ASN A 8 4.233 4.036 -7.929 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.735 3.480 -6.949 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.612 4.997 -8.599 1.00 0.00 N ATOM 0 H ASN A 8 5.165 1.730 -6.583 1.00 0.00 H new ATOM 0 HA ASN A 8 7.537 2.977 -7.826 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.049 4.466 -8.969 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.452 2.836 -9.210 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.684 5.304 -8.308 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.063 5.430 -9.405 1.00 0.00 H new ATOM 140 N ALA A 9 6.687 3.659 -5.008 1.00 0.00 N ATOM 141 CA ALA A 9 6.854 4.524 -3.851 1.00 0.00 C ATOM 142 C ALA A 9 8.319 4.534 -3.425 1.00 0.00 C ATOM 143 O ALA A 9 8.648 4.239 -2.274 1.00 0.00 O ATOM 144 CB ALA A 9 5.973 4.051 -2.709 1.00 0.00 C ATOM 0 H ALA A 9 6.560 2.673 -4.778 1.00 0.00 H new ATOM 0 HA ALA A 9 6.555 5.538 -4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.108 4.707 -1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.929 4.073 -3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.248 3.033 -2.435 1.00 0.00 H new ATOM 150 N ASP A 10 9.195 4.844 -4.378 1.00 0.00 N ATOM 151 CA ASP A 10 10.635 4.867 -4.137 1.00 0.00 C ATOM 152 C ASP A 10 11.012 5.940 -3.127 1.00 0.00 C ATOM 153 O ASP A 10 10.933 7.133 -3.419 1.00 0.00 O ATOM 154 CB ASP A 10 11.393 5.093 -5.450 1.00 0.00 C ATOM 155 CG ASP A 10 11.215 3.947 -6.422 1.00 0.00 C ATOM 156 OD1 ASP A 10 10.064 3.666 -6.806 1.00 0.00 O ATOM 157 OD2 ASP A 10 12.225 3.322 -6.796 1.00 0.00 O ATOM 0 H ASP A 10 8.929 5.085 -5.333 1.00 0.00 H new ATOM 0 HA ASP A 10 10.917 3.899 -3.723 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.045 6.016 -5.913 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.454 5.224 -5.236 1.00 0.00 H new ATOM 162 N GLY A 11 11.417 5.508 -1.938 1.00 0.00 N ATOM 163 CA GLY A 11 11.803 6.441 -0.893 1.00 0.00 C ATOM 164 C GLY A 11 10.636 6.858 -0.020 1.00 0.00 C ATOM 165 O GLY A 11 10.827 7.326 1.102 1.00 0.00 O ATOM 0 H GLY A 11 11.485 4.524 -1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.572 5.984 -0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.246 7.327 -1.348 1.00 0.00 H new ATOM 169 N GLU A 12 9.430 6.697 -0.541 1.00 0.00 N ATOM 170 CA GLU A 12 8.224 7.069 0.182 1.00 0.00 C ATOM 171 C GLU A 12 7.840 6.010 1.212 1.00 0.00 C ATOM 172 O GLU A 12 8.378 4.902 1.210 1.00 0.00 O ATOM 173 CB GLU A 12 7.087 7.290 -0.809 1.00 0.00 C ATOM 174 CG GLU A 12 7.361 8.409 -1.795 1.00 0.00 C ATOM 175 CD GLU A 12 6.467 8.370 -3.010 1.00 0.00 C ATOM 176 OE1 GLU A 12 5.297 8.786 -2.904 1.00 0.00 O ATOM 177 OE2 GLU A 12 6.933 7.910 -4.070 1.00 0.00 O ATOM 0 H GLU A 12 9.260 6.308 -1.469 1.00 0.00 H new ATOM 0 HA GLU A 12 8.418 7.994 0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.909 6.366 -1.359 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.173 7.515 -0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.234 9.367 -1.290 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.401 8.353 -2.116 1.00 0.00 H new ATOM 184 N TYR A 13 6.919 6.364 2.102 1.00 0.00 N ATOM 185 CA TYR A 13 6.473 5.468 3.144 1.00 0.00 C ATOM 186 C TYR A 13 4.970 5.194 3.049 1.00 0.00 C ATOM 187 O TYR A 13 4.274 5.806 2.240 1.00 0.00 O ATOM 188 CB TYR A 13 6.845 6.055 4.488 1.00 0.00 C ATOM 189 CG TYR A 13 6.512 7.505 4.632 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.198 7.936 4.612 1.00 0.00 C ATOM 191 CD2 TYR A 13 7.516 8.436 4.801 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.890 9.270 4.753 1.00 0.00 C ATOM 193 CE2 TYR A 13 7.224 9.775 4.943 1.00 0.00 C ATOM 194 CZ TYR A 13 5.908 10.189 4.921 1.00 0.00 C ATOM 195 OH TYR A 13 5.605 11.522 5.062 1.00 0.00 O ATOM 0 H TYR A 13 6.467 7.278 2.115 1.00 0.00 H new ATOM 0 HA TYR A 13 6.969 4.505 3.022 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.333 5.496 5.271 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.915 5.921 4.648 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.403 7.216 4.484 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.546 8.111 4.822 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.861 9.596 4.732 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.019 10.495 5.071 1.00 0.00 H new ATOM 0 HH TYR A 13 6.432 12.036 5.172 1.00 0.00 H new ATOM 205 N CYS A 14 4.476 4.274 3.874 1.00 0.00 N ATOM 206 CA CYS A 14 3.064 3.929 3.874 1.00 0.00 C ATOM 207 C CYS A 14 2.239 4.963 4.626 1.00 0.00 C ATOM 208 O CYS A 14 2.614 5.391 5.720 1.00 0.00 O ATOM 209 CB CYS A 14 2.849 2.562 4.515 1.00 0.00 C ATOM 210 SG CYS A 14 3.594 1.173 3.604 1.00 0.00 S ATOM 0 H CYS A 14 5.037 3.756 4.550 1.00 0.00 H new ATOM 0 HA CYS A 14 2.736 3.906 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.260 2.580 5.524 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.778 2.384 4.610 1.00 0.00 H new ATOM 215 N LYS A 15 1.108 5.336 4.045 1.00 0.00 N ATOM 216 CA LYS A 15 0.208 6.295 4.663 1.00 0.00 C ATOM 217 C LYS A 15 -0.973 5.548 5.276 1.00 0.00 C ATOM 218 O LYS A 15 -1.766 4.930 4.562 1.00 0.00 O ATOM 219 CB LYS A 15 -0.266 7.322 3.621 1.00 0.00 C ATOM 220 CG LYS A 15 -1.090 8.478 4.189 1.00 0.00 C ATOM 221 CD LYS A 15 -2.572 8.141 4.254 1.00 0.00 C ATOM 222 CE LYS A 15 -3.382 9.283 4.849 1.00 0.00 C ATOM 223 NZ LYS A 15 -4.838 8.976 4.875 1.00 0.00 N ATOM 0 H LYS A 15 0.792 4.986 3.141 1.00 0.00 H new ATOM 0 HA LYS A 15 0.729 6.837 5.452 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.607 7.732 3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.861 6.806 2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.730 8.724 5.188 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.946 9.364 3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.939 7.918 3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.715 7.242 4.854 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.035 9.484 5.863 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.212 10.190 4.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.339 9.715 5.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.203 8.942 3.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.991 8.055 5.334 1.00 0.00 H new ATOM 237 N PHE A 16 -1.077 5.591 6.594 1.00 0.00 N ATOM 238 CA PHE A 16 -2.156 4.908 7.294 1.00 0.00 C ATOM 239 C PHE A 16 -3.057 5.909 8.006 1.00 0.00 C ATOM 240 O PHE A 16 -2.572 6.778 8.734 1.00 0.00 O ATOM 241 CB PHE A 16 -1.600 3.918 8.321 1.00 0.00 C ATOM 242 CG PHE A 16 -0.722 2.839 7.751 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.180 1.996 6.751 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.561 2.653 8.236 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.380 0.990 6.251 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.370 1.653 7.738 1.00 0.00 C ATOM 247 CZ PHE A 16 0.903 0.813 6.742 1.00 0.00 C ATOM 0 H PHE A 16 -0.428 6.091 7.202 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.737 4.365 6.549 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.031 4.473 9.067 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.435 3.449 8.841 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.177 2.129 6.358 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.934 3.300 9.016 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.755 0.339 5.475 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.370 1.525 8.126 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.533 0.027 6.352 1.00 0.00 H new ATOM 257 N PRO A 17 -4.381 5.801 7.816 1.00 0.00 N ATOM 258 CA PRO A 17 -4.990 4.788 6.963 1.00 0.00 C ATOM 259 C PRO A 17 -5.133 5.265 5.520 1.00 0.00 C ATOM 260 O PRO A 17 -5.423 6.434 5.286 1.00 0.00 O ATOM 261 CB PRO A 17 -6.374 4.591 7.593 1.00 0.00 C ATOM 262 CG PRO A 17 -6.610 5.771 8.499 1.00 0.00 C ATOM 263 CD PRO A 17 -5.399 6.667 8.419 1.00 0.00 C ATOM 0 HA PRO A 17 -4.391 3.879 6.910 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.144 4.533 6.824 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.414 3.658 8.155 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.506 6.312 8.195 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.771 5.438 9.524 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.590 7.549 7.808 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.094 7.021 9.404 1.00 0.00 H new ATOM 271 N PHE A 18 -4.937 4.372 4.558 1.00 0.00 N ATOM 272 CA PHE A 18 -5.060 4.754 3.155 1.00 0.00 C ATOM 273 C PHE A 18 -6.403 4.301 2.604 1.00 0.00 C ATOM 274 O PHE A 18 -6.947 3.285 3.037 1.00 0.00 O ATOM 275 CB PHE A 18 -3.888 4.201 2.325 1.00 0.00 C ATOM 276 CG PHE A 18 -3.868 2.705 2.149 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.592 2.100 1.132 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.121 1.905 2.996 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.570 0.732 0.964 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.096 0.531 2.834 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.822 -0.059 1.816 1.00 0.00 C ATOM 0 H PHE A 18 -4.696 3.394 4.718 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.016 5.841 3.084 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.913 4.665 1.339 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.955 4.506 2.798 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.181 2.709 0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.551 2.359 3.793 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.138 0.278 0.166 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.509 -0.081 3.503 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.805 -1.131 1.687 1.00 0.00 H new ATOM 291 N LEU A 19 -6.948 5.067 1.667 1.00 0.00 N ATOM 292 CA LEU A 19 -8.248 4.746 1.089 1.00 0.00 C ATOM 293 C LEU A 19 -8.129 3.828 -0.120 1.00 0.00 C ATOM 294 O LEU A 19 -7.550 4.199 -1.143 1.00 0.00 O ATOM 295 CB LEU A 19 -8.980 6.025 0.680 1.00 0.00 C ATOM 296 CG LEU A 19 -10.416 5.823 0.200 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.334 5.573 1.381 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.881 7.022 -0.610 1.00 0.00 C ATOM 0 H LEU A 19 -6.513 5.910 1.292 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.815 4.222 1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.990 6.707 1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.413 6.512 -0.113 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.449 4.947 -0.448 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.354 5.431 1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.007 4.679 1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.301 6.429 2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.906 6.860 -0.944 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.838 7.918 0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.233 7.149 -1.477 1.00 0.00 H new ATOM 310 N PHE A 20 -8.711 2.643 -0.009 1.00 0.00 N ATOM 311 CA PHE A 20 -8.708 1.686 -1.102 1.00 0.00 C ATOM 312 C PHE A 20 -10.134 1.448 -1.569 1.00 0.00 C ATOM 313 O PHE A 20 -10.850 0.615 -1.012 1.00 0.00 O ATOM 314 CB PHE A 20 -8.095 0.364 -0.682 1.00 0.00 C ATOM 315 CG PHE A 20 -7.905 -0.595 -1.818 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.343 -0.196 -3.022 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.276 -1.912 -1.661 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.162 -1.112 -4.045 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.103 -2.829 -2.675 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.541 -2.430 -3.871 1.00 0.00 C ATOM 0 H PHE A 20 -9.193 2.322 0.831 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.107 2.100 -1.911 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.130 0.553 -0.212 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.732 -0.099 0.072 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.046 0.833 -3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.711 -2.232 -0.726 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.724 -0.796 -4.980 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.406 -3.856 -2.534 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.398 -3.145 -4.668 1.00 0.00 H new ATOM 330 N ASN A 21 -10.525 2.188 -2.590 1.00 0.00 N ATOM 331 CA ASN A 21 -11.866 2.096 -3.178 1.00 0.00 C ATOM 332 C ASN A 21 -12.974 2.233 -2.133 1.00 0.00 C ATOM 333 O ASN A 21 -14.058 1.667 -2.290 1.00 0.00 O ATOM 334 CB ASN A 21 -12.036 0.793 -3.962 1.00 0.00 C ATOM 335 CG ASN A 21 -11.237 0.792 -5.251 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.005 0.880 -5.235 1.00 0.00 O ATOM 337 ND2 ASN A 21 -11.928 0.712 -6.379 1.00 0.00 N ATOM 0 H ASN A 21 -9.924 2.876 -3.044 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.960 2.937 -3.865 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.722 -0.046 -3.341 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.091 0.643 -4.190 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.443 0.722 -7.276 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.945 0.640 -6.350 1.00 0.00 H new ATOM 344 N GLY A 22 -12.712 3.001 -1.081 1.00 0.00 N ATOM 345 CA GLY A 22 -13.715 3.212 -0.055 1.00 0.00 C ATOM 346 C GLY A 22 -13.417 2.514 1.257 1.00 0.00 C ATOM 347 O GLY A 22 -14.204 2.603 2.198 1.00 0.00 O ATOM 0 H GLY A 22 -11.826 3.480 -0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.811 4.282 0.129 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.679 2.865 -0.428 1.00 0.00 H new ATOM 351 N LYS A 23 -12.292 1.819 1.336 1.00 0.00 N ATOM 352 CA LYS A 23 -11.930 1.117 2.563 1.00 0.00 C ATOM 353 C LYS A 23 -10.556 1.572 3.050 1.00 0.00 C ATOM 354 O LYS A 23 -9.557 1.381 2.359 1.00 0.00 O ATOM 355 CB LYS A 23 -11.939 -0.401 2.316 1.00 0.00 C ATOM 356 CG LYS A 23 -12.042 -1.262 3.573 1.00 0.00 C ATOM 357 CD LYS A 23 -12.078 -2.742 3.221 1.00 0.00 C ATOM 358 CE LYS A 23 -12.472 -3.599 4.416 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.511 -3.479 5.543 1.00 0.00 N ATOM 0 H LYS A 23 -11.619 1.725 0.575 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.661 1.353 3.336 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.776 -0.642 1.660 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.028 -0.672 1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.193 -1.061 4.226 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.941 -0.995 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.786 -2.905 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.098 -3.053 2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.465 -3.307 4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.535 -4.642 4.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.589 -4.315 6.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.543 -3.414 5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.727 -2.624 6.094 1.00 0.00 H new ATOM 373 N GLU A 24 -10.512 2.182 4.232 1.00 0.00 N ATOM 374 CA GLU A 24 -9.252 2.667 4.790 1.00 0.00 C ATOM 375 C GLU A 24 -8.548 1.568 5.580 1.00 0.00 C ATOM 376 O GLU A 24 -9.121 0.994 6.502 1.00 0.00 O ATOM 377 CB GLU A 24 -9.490 3.880 5.692 1.00 0.00 C ATOM 378 CG GLU A 24 -10.293 4.980 5.028 1.00 0.00 C ATOM 379 CD GLU A 24 -10.370 6.237 5.865 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.765 6.143 7.044 1.00 0.00 O ATOM 381 OE2 GLU A 24 -10.049 7.321 5.337 1.00 0.00 O ATOM 0 H GLU A 24 -11.329 2.352 4.819 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.614 2.965 3.958 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.010 3.556 6.594 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.527 4.283 6.006 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.845 5.218 4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.302 4.618 4.831 1.00 0.00 H new ATOM 388 N TYR A 25 -7.304 1.280 5.213 1.00 0.00 N ATOM 389 CA TYR A 25 -6.522 0.244 5.887 1.00 0.00 C ATOM 390 C TYR A 25 -5.512 0.843 6.849 1.00 0.00 C ATOM 391 O TYR A 25 -4.797 1.789 6.510 1.00 0.00 O ATOM 392 CB TYR A 25 -5.807 -0.619 4.860 1.00 0.00 C ATOM 393 CG TYR A 25 -6.753 -1.400 3.993 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.431 -2.509 4.479 1.00 0.00 C ATOM 395 CD2 TYR A 25 -6.980 -1.010 2.687 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.311 -3.209 3.669 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.854 -1.702 1.875 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.517 -2.801 2.370 1.00 0.00 C ATOM 399 OH TYR A 25 -9.386 -3.498 1.563 1.00 0.00 O ATOM 0 H TYR A 25 -6.813 1.749 4.452 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.212 -0.371 6.464 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.184 0.016 4.230 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.139 -1.310 5.375 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.271 -2.830 5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.463 -0.147 2.295 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.834 -4.072 4.055 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.017 -1.383 0.856 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.786 -2.888 0.909 1.00 0.00 H new ATOM 409 N ASN A 26 -5.440 0.271 8.044 1.00 0.00 N ATOM 410 CA ASN A 26 -4.498 0.732 9.058 1.00 0.00 C ATOM 411 C ASN A 26 -3.180 -0.003 8.889 1.00 0.00 C ATOM 412 O ASN A 26 -2.148 0.413 9.405 1.00 0.00 O ATOM 413 CB ASN A 26 -5.033 0.494 10.479 1.00 0.00 C ATOM 414 CG ASN A 26 -6.278 1.299 10.815 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.848 1.979 9.829 1.00 0.00 O flip ATOM 416 ND2 ASN A 26 -6.730 1.299 11.960 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.023 -0.514 8.336 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.357 1.805 8.925 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.255 -0.566 10.599 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.250 0.739 11.197 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.264 0.764 12.692 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.571 1.834 12.176 1.00 0.00 H new ATOM 423 N SER A 27 -3.231 -1.098 8.156 1.00 0.00 N ATOM 424 CA SER A 27 -2.058 -1.905 7.896 1.00 0.00 C ATOM 425 C SER A 27 -2.067 -2.364 6.446 1.00 0.00 C ATOM 426 O SER A 27 -3.061 -2.194 5.742 1.00 0.00 O ATOM 427 CB SER A 27 -2.022 -3.110 8.841 1.00 0.00 C ATOM 428 OG SER A 27 -3.212 -3.880 8.745 1.00 0.00 O ATOM 0 H SER A 27 -4.085 -1.452 7.725 1.00 0.00 H new ATOM 0 HA SER A 27 -1.164 -1.307 8.073 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.162 -3.736 8.603 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.891 -2.766 9.867 1.00 0.00 H new ATOM 0 HG SER A 27 -3.159 -4.643 9.358 1.00 0.00 H new ATOM 434 N CYS A 28 -0.958 -2.929 5.999 1.00 0.00 N ATOM 435 CA CYS A 28 -0.854 -3.403 4.623 1.00 0.00 C ATOM 436 C CYS A 28 -1.837 -4.549 4.368 1.00 0.00 C ATOM 437 O CYS A 28 -2.008 -5.434 5.211 1.00 0.00 O ATOM 438 CB CYS A 28 0.575 -3.856 4.347 1.00 0.00 C ATOM 439 SG CYS A 28 1.829 -2.644 4.879 1.00 0.00 S ATOM 0 H CYS A 28 -0.120 -3.072 6.562 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.108 -2.586 3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.754 -4.802 4.858 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.690 -4.043 3.279 1.00 0.00 H new ATOM 444 N THR A 29 -2.489 -4.523 3.212 1.00 0.00 N ATOM 445 CA THR A 29 -3.461 -5.547 2.861 1.00 0.00 C ATOM 446 C THR A 29 -3.065 -6.246 1.563 1.00 0.00 C ATOM 447 O THR A 29 -2.226 -5.748 0.818 1.00 0.00 O ATOM 448 CB THR A 29 -4.860 -4.917 2.736 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.829 -5.887 2.385 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.946 -3.807 1.704 1.00 0.00 C ATOM 0 H THR A 29 -2.361 -3.802 2.502 1.00 0.00 H new ATOM 0 HA THR A 29 -3.482 -6.297 3.651 1.00 0.00 H new ATOM 0 HB THR A 29 -5.055 -4.494 3.721 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.660 -5.712 2.875 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.963 -3.415 1.676 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.256 -3.007 1.972 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.682 -4.201 0.723 1.00 0.00 H new ATOM 458 N ASP A 30 -3.684 -7.395 1.291 1.00 0.00 N ATOM 459 CA ASP A 30 -3.408 -8.138 0.065 1.00 0.00 C ATOM 460 C ASP A 30 -4.560 -7.967 -0.902 1.00 0.00 C ATOM 461 O ASP A 30 -4.587 -8.576 -1.973 1.00 0.00 O ATOM 462 CB ASP A 30 -3.190 -9.631 0.306 1.00 0.00 C ATOM 463 CG ASP A 30 -3.043 -10.035 1.755 1.00 0.00 C ATOM 464 OD1 ASP A 30 -4.002 -9.842 2.529 1.00 0.00 O ATOM 465 OD2 ASP A 30 -1.987 -10.583 2.113 1.00 0.00 O ATOM 0 H ASP A 30 -4.377 -7.829 1.901 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.484 -7.731 -0.346 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.029 -10.178 -0.124 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.296 -9.943 -0.234 1.00 0.00 H new ATOM 470 N THR A 31 -5.521 -7.147 -0.504 1.00 0.00 N ATOM 471 CA THR A 31 -6.700 -6.888 -1.315 1.00 0.00 C ATOM 472 C THR A 31 -6.303 -6.252 -2.641 1.00 0.00 C ATOM 473 O THR A 31 -5.470 -5.345 -2.681 1.00 0.00 O ATOM 474 CB THR A 31 -7.652 -5.966 -0.563 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.877 -6.440 0.756 1.00 0.00 O ATOM 476 CG2 THR A 31 -9.000 -5.813 -1.231 1.00 0.00 C ATOM 0 H THR A 31 -5.506 -6.646 0.384 1.00 0.00 H new ATOM 0 HA THR A 31 -7.201 -7.835 -1.518 1.00 0.00 H new ATOM 0 HB THR A 31 -7.159 -4.994 -0.556 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.064 -6.320 1.290 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.625 -5.143 -0.640 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.866 -5.398 -2.230 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.482 -6.788 -1.305 1.00 0.00 H new ATOM 484 N GLY A 32 -6.889 -6.742 -3.720 1.00 0.00 N ATOM 485 CA GLY A 32 -6.574 -6.226 -5.026 1.00 0.00 C ATOM 486 C GLY A 32 -5.453 -7.003 -5.673 1.00 0.00 C ATOM 487 O GLY A 32 -5.292 -6.984 -6.892 1.00 0.00 O ATOM 0 H GLY A 32 -7.580 -7.492 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.460 -6.269 -5.659 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.291 -5.176 -4.945 1.00 0.00 H new ATOM 491 N ARG A 33 -4.684 -7.701 -4.849 1.00 0.00 N ATOM 492 CA ARG A 33 -3.573 -8.508 -5.324 1.00 0.00 C ATOM 493 C ARG A 33 -4.007 -9.961 -5.444 1.00 0.00 C ATOM 494 O ARG A 33 -4.640 -10.502 -4.540 1.00 0.00 O ATOM 495 CB ARG A 33 -2.392 -8.409 -4.356 1.00 0.00 C ATOM 496 CG ARG A 33 -1.992 -6.982 -4.008 1.00 0.00 C ATOM 497 CD ARG A 33 -1.566 -6.184 -5.230 1.00 0.00 C ATOM 498 NE ARG A 33 -0.398 -6.767 -5.883 1.00 0.00 N ATOM 499 CZ ARG A 33 0.277 -6.167 -6.864 1.00 0.00 C ATOM 500 NH1 ARG A 33 -0.064 -4.944 -7.257 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.295 -6.787 -7.438 1.00 0.00 N ATOM 0 H ARG A 33 -4.813 -7.723 -3.837 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.264 -8.136 -6.301 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.644 -8.939 -3.437 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.534 -8.919 -4.793 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.830 -6.481 -3.524 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.174 -7.002 -3.288 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.393 -6.138 -5.939 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.342 -5.159 -4.934 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.080 -7.685 -5.571 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.843 -4.463 -6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.454 -4.487 -8.008 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.562 -7.722 -7.130 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.813 -6.330 -8.189 1.00 0.00 H new ATOM 515 N SER A 34 -3.659 -10.592 -6.553 1.00 0.00 N ATOM 516 CA SER A 34 -4.014 -11.983 -6.773 1.00 0.00 C ATOM 517 C SER A 34 -2.975 -12.907 -6.131 1.00 0.00 C ATOM 518 O SER A 34 -3.225 -14.098 -5.940 1.00 0.00 O ATOM 519 CB SER A 34 -4.109 -12.265 -8.274 1.00 0.00 C ATOM 520 OG SER A 34 -4.808 -11.228 -8.960 1.00 0.00 O ATOM 0 H SER A 34 -3.132 -10.163 -7.314 1.00 0.00 H new ATOM 0 HA SER A 34 -4.983 -12.174 -6.311 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.107 -12.366 -8.690 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.618 -13.215 -8.435 1.00 0.00 H new ATOM 0 HG SER A 34 -4.849 -11.438 -9.916 1.00 0.00 H new ATOM 526 N ASP A 35 -1.804 -12.354 -5.812 1.00 0.00 N ATOM 527 CA ASP A 35 -0.726 -13.126 -5.215 1.00 0.00 C ATOM 528 C ASP A 35 -0.706 -13.021 -3.699 1.00 0.00 C ATOM 529 O ASP A 35 0.178 -13.573 -3.044 1.00 0.00 O ATOM 530 CB ASP A 35 0.608 -12.666 -5.774 1.00 0.00 C ATOM 531 CG ASP A 35 0.822 -13.053 -7.219 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.907 -14.261 -7.509 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.914 -12.143 -8.067 1.00 0.00 O ATOM 0 H ASP A 35 -1.582 -11.369 -5.960 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.901 -14.172 -5.468 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.677 -11.582 -5.682 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.411 -13.089 -5.170 1.00 0.00 H new ATOM 538 N GLY A 36 -1.673 -12.311 -3.147 1.00 0.00 N ATOM 539 CA GLY A 36 -1.741 -12.140 -1.705 1.00 0.00 C ATOM 540 C GLY A 36 -0.516 -11.431 -1.156 1.00 0.00 C ATOM 541 O GLY A 36 0.093 -11.886 -0.186 1.00 0.00 O ATOM 0 H GLY A 36 -2.416 -11.847 -3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.634 -11.570 -1.450 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.839 -13.116 -1.229 1.00 0.00 H new ATOM 545 N PHE A 37 -0.147 -10.317 -1.780 1.00 0.00 N ATOM 546 CA PHE A 37 1.012 -9.552 -1.340 1.00 0.00 C ATOM 547 C PHE A 37 0.558 -8.338 -0.543 1.00 0.00 C ATOM 548 O PHE A 37 -0.415 -7.681 -0.911 1.00 0.00 O ATOM 549 CB PHE A 37 1.862 -9.103 -2.536 1.00 0.00 C ATOM 550 CG PHE A 37 2.710 -10.184 -3.156 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.681 -11.480 -2.672 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.545 -9.893 -4.225 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.465 -12.466 -3.238 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.333 -10.875 -4.795 1.00 0.00 C ATOM 555 CZ PHE A 37 4.293 -12.161 -4.302 1.00 0.00 C ATOM 0 H PHE A 37 -0.632 -9.926 -2.588 1.00 0.00 H new ATOM 0 HA PHE A 37 1.625 -10.194 -0.707 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.200 -8.698 -3.301 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.513 -8.290 -2.215 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.037 -11.724 -1.840 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.580 -8.887 -4.616 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.431 -13.473 -2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.979 -10.635 -5.626 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.908 -12.930 -4.746 1.00 0.00 H new ATOM 565 N LEU A 38 1.259 -8.045 0.543 1.00 0.00 N ATOM 566 CA LEU A 38 0.909 -6.909 1.390 1.00 0.00 C ATOM 567 C LEU A 38 1.403 -5.609 0.777 1.00 0.00 C ATOM 568 O LEU A 38 2.596 -5.446 0.520 1.00 0.00 O ATOM 569 CB LEU A 38 1.515 -7.075 2.778 1.00 0.00 C ATOM 570 CG LEU A 38 1.136 -8.364 3.508 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.880 -8.467 4.823 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.365 -8.439 3.748 1.00 0.00 C ATOM 0 H LEU A 38 2.071 -8.575 0.859 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.177 -6.873 1.472 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.601 -7.033 2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.212 -6.227 3.392 1.00 0.00 H new ATOM 0 HG LEU A 38 1.422 -9.203 2.874 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.598 -9.390 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.954 -8.470 4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.625 -7.615 5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.604 -9.366 4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.679 -7.590 4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.888 -8.414 2.792 1.00 0.00 H new ATOM 584 N TRP A 39 0.489 -4.677 0.553 1.00 0.00 N ATOM 585 CA TRP A 39 0.853 -3.393 -0.022 1.00 0.00 C ATOM 586 C TRP A 39 0.195 -2.246 0.734 1.00 0.00 C ATOM 587 O TRP A 39 -0.670 -2.458 1.587 1.00 0.00 O ATOM 588 CB TRP A 39 0.473 -3.323 -1.509 1.00 0.00 C ATOM 589 CG TRP A 39 -1.006 -3.397 -1.766 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.776 -4.522 -1.811 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.901 -2.294 -1.988 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.079 -4.192 -2.068 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.184 -2.836 -2.175 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.746 -0.906 -2.051 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.297 -2.042 -2.424 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.858 -0.122 -2.297 1.00 0.00 C ATOM 597 CH2 TRP A 39 -4.115 -0.694 -2.480 1.00 0.00 C ATOM 0 H TRP A 39 -0.504 -4.785 0.759 1.00 0.00 H new ATOM 0 HA TRP A 39 1.935 -3.294 0.066 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.858 -2.394 -1.929 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.965 -4.139 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.410 -5.528 -1.665 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.849 -4.854 -2.164 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.775 -0.454 -1.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.274 -2.480 -2.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.750 0.951 -2.348 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.964 -0.054 -2.670 1.00 0.00 H new ATOM 608 N CYS A 40 0.613 -1.033 0.414 1.00 0.00 N ATOM 609 CA CYS A 40 0.078 0.162 1.044 1.00 0.00 C ATOM 610 C CYS A 40 0.113 1.311 0.051 1.00 0.00 C ATOM 611 O CYS A 40 0.807 1.230 -0.962 1.00 0.00 O ATOM 612 CB CYS A 40 0.920 0.527 2.266 1.00 0.00 C ATOM 613 SG CYS A 40 2.587 1.147 1.842 1.00 0.00 S ATOM 0 H CYS A 40 1.330 -0.849 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.949 -0.026 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.395 1.286 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.019 -0.351 2.905 1.00 0.00 H new ATOM 618 N SER A 41 -0.603 2.382 0.344 1.00 0.00 N ATOM 619 CA SER A 41 -0.598 3.537 -0.533 1.00 0.00 C ATOM 620 C SER A 41 0.281 4.615 0.089 1.00 0.00 C ATOM 621 O SER A 41 0.587 4.563 1.285 1.00 0.00 O ATOM 622 CB SER A 41 -2.018 4.063 -0.774 1.00 0.00 C ATOM 623 OG SER A 41 -2.064 4.936 -1.893 1.00 0.00 O ATOM 0 H SER A 41 -1.189 2.475 1.174 1.00 0.00 H new ATOM 0 HA SER A 41 -0.198 3.248 -1.505 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.695 3.225 -0.936 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.369 4.589 0.114 1.00 0.00 H new ATOM 0 HG SER A 41 -1.359 4.691 -2.528 1.00 0.00 H new ATOM 629 N THR A 42 0.695 5.569 -0.721 1.00 0.00 N ATOM 630 CA THR A 42 1.557 6.645 -0.254 1.00 0.00 C ATOM 631 C THR A 42 0.786 7.957 -0.168 1.00 0.00 C ATOM 632 O THR A 42 1.173 8.881 0.553 1.00 0.00 O ATOM 633 CB THR A 42 2.741 6.790 -1.211 1.00 0.00 C ATOM 634 OG1 THR A 42 3.192 5.517 -1.641 1.00 0.00 O ATOM 635 CG2 THR A 42 3.927 7.507 -0.608 1.00 0.00 C ATOM 0 H THR A 42 0.449 5.624 -1.709 1.00 0.00 H new ATOM 0 HA THR A 42 1.920 6.402 0.745 1.00 0.00 H new ATOM 0 HB THR A 42 2.363 7.387 -2.041 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.068 5.329 -1.244 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.727 7.571 -1.346 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.630 8.511 -0.306 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.281 6.956 0.263 1.00 0.00 H new ATOM 643 N THR A 43 -0.302 8.034 -0.919 1.00 0.00 N ATOM 644 CA THR A 43 -1.129 9.224 -0.951 1.00 0.00 C ATOM 645 C THR A 43 -2.433 9.008 -0.182 1.00 0.00 C ATOM 646 O THR A 43 -2.471 8.287 0.818 1.00 0.00 O ATOM 647 CB THR A 43 -1.407 9.596 -2.405 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.894 8.471 -3.114 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.187 10.102 -3.146 1.00 0.00 C ATOM 0 H THR A 43 -0.632 7.278 -1.518 1.00 0.00 H new ATOM 0 HA THR A 43 -0.600 10.043 -0.464 1.00 0.00 H new ATOM 0 HB THR A 43 -2.142 10.400 -2.362 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.166 8.072 -3.634 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.460 10.347 -4.172 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.196 10.994 -2.650 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.583 9.330 -3.150 1.00 0.00 H new ATOM 657 N TYR A 44 -3.502 9.642 -0.645 1.00 0.00 N ATOM 658 CA TYR A 44 -4.797 9.522 0.006 1.00 0.00 C ATOM 659 C TYR A 44 -5.657 8.459 -0.655 1.00 0.00 C ATOM 660 O TYR A 44 -6.074 7.496 -0.009 1.00 0.00 O ATOM 661 CB TYR A 44 -5.525 10.863 0.006 1.00 0.00 C ATOM 662 CG TYR A 44 -4.974 11.856 1.008 1.00 0.00 C ATOM 663 CD1 TYR A 44 -5.055 11.608 2.372 1.00 0.00 C ATOM 664 CD2 TYR A 44 -4.358 13.032 0.594 1.00 0.00 C ATOM 665 CE1 TYR A 44 -4.539 12.498 3.293 1.00 0.00 C ATOM 666 CE2 TYR A 44 -3.843 13.928 1.511 1.00 0.00 C ATOM 667 CZ TYR A 44 -3.934 13.654 2.857 1.00 0.00 C ATOM 668 OH TYR A 44 -3.412 14.541 3.768 1.00 0.00 O ATOM 0 H TYR A 44 -3.497 10.244 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.618 9.217 1.037 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.467 11.298 -0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.580 10.693 0.219 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.530 10.702 2.719 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.281 13.248 -0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.610 12.288 4.350 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.371 14.839 1.173 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.020 15.304 3.294 1.00 0.00 H new ATOM 678 N ASN A 45 -5.926 8.636 -1.941 1.00 0.00 N ATOM 679 CA ASN A 45 -6.744 7.684 -2.676 1.00 0.00 C ATOM 680 C ASN A 45 -5.886 6.946 -3.695 1.00 0.00 C ATOM 681 O ASN A 45 -5.382 7.549 -4.642 1.00 0.00 O ATOM 682 CB ASN A 45 -7.906 8.417 -3.375 1.00 0.00 C ATOM 683 CG ASN A 45 -8.993 7.534 -3.921 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.738 6.265 -4.107 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -10.086 8.016 -4.220 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.592 9.425 -2.494 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.163 6.957 -1.981 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.351 9.115 -2.666 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.498 9.010 -4.194 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.265 9.008 -4.067 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.813 7.423 -4.621 1.00 0.00 H new ATOM 692 N PHE A 46 -5.728 5.641 -3.493 1.00 0.00 N ATOM 693 CA PHE A 46 -4.928 4.799 -4.388 1.00 0.00 C ATOM 694 C PHE A 46 -5.391 4.913 -5.846 1.00 0.00 C ATOM 695 O PHE A 46 -4.574 5.017 -6.754 1.00 0.00 O ATOM 696 CB PHE A 46 -5.005 3.338 -3.933 1.00 0.00 C ATOM 697 CG PHE A 46 -4.289 2.383 -4.857 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.915 2.480 -5.058 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.986 1.394 -5.528 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.264 1.611 -5.910 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.336 0.522 -6.380 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.975 0.630 -6.572 1.00 0.00 C ATOM 0 H PHE A 46 -6.146 5.137 -2.711 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.897 5.149 -4.338 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.578 3.254 -2.934 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.052 3.043 -3.858 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.352 3.244 -4.542 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.052 1.302 -5.384 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.198 1.698 -6.059 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.894 -0.245 -6.896 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.466 -0.051 -7.238 1.00 0.00 H new ATOM 712 N GLU A 47 -6.700 4.874 -6.051 1.00 0.00 N ATOM 713 CA GLU A 47 -7.293 4.960 -7.386 1.00 0.00 C ATOM 714 C GLU A 47 -6.890 6.245 -8.112 1.00 0.00 C ATOM 715 O GLU A 47 -6.434 6.215 -9.258 1.00 0.00 O ATOM 716 CB GLU A 47 -8.813 4.905 -7.250 1.00 0.00 C ATOM 717 CG GLU A 47 -9.570 4.937 -8.561 1.00 0.00 C ATOM 718 CD GLU A 47 -11.060 4.874 -8.338 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.523 3.891 -7.729 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.767 5.809 -8.754 1.00 0.00 O ATOM 0 H GLU A 47 -7.384 4.782 -5.300 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.926 4.122 -7.978 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.083 3.996 -6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.139 5.746 -6.638 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.320 5.848 -9.105 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.258 4.098 -9.184 1.00 0.00 H new ATOM 727 N LYS A 48 -7.092 7.365 -7.441 1.00 0.00 N ATOM 728 CA LYS A 48 -6.795 8.683 -7.999 1.00 0.00 C ATOM 729 C LYS A 48 -5.300 8.914 -8.251 1.00 0.00 C ATOM 730 O LYS A 48 -4.926 9.488 -9.275 1.00 0.00 O ATOM 731 CB LYS A 48 -7.344 9.770 -7.056 1.00 0.00 C ATOM 732 CG LYS A 48 -6.631 11.121 -7.130 1.00 0.00 C ATOM 733 CD LYS A 48 -7.177 12.091 -6.096 1.00 0.00 C ATOM 734 CE LYS A 48 -6.417 13.409 -6.115 1.00 0.00 C ATOM 735 NZ LYS A 48 -4.982 13.229 -5.765 1.00 0.00 N ATOM 0 H LYS A 48 -7.467 7.392 -6.493 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.282 8.736 -8.973 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.400 9.922 -7.280 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.285 9.402 -6.032 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.562 10.980 -6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.751 11.544 -8.127 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.233 12.276 -6.290 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.109 11.644 -5.104 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.495 13.859 -7.105 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.877 14.103 -5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.516 14.158 -5.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.907 12.762 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.519 12.642 -6.488 1.00 0.00 H new ATOM 749 N ASP A 49 -4.452 8.522 -7.311 1.00 0.00 N ATOM 750 CA ASP A 49 -3.019 8.760 -7.450 1.00 0.00 C ATOM 751 C ASP A 49 -2.280 7.595 -8.100 1.00 0.00 C ATOM 752 O ASP A 49 -1.654 7.765 -9.146 1.00 0.00 O ATOM 753 CB ASP A 49 -2.425 9.089 -6.084 1.00 0.00 C ATOM 754 CG ASP A 49 -3.079 10.312 -5.482 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.968 11.396 -6.083 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.715 10.188 -4.419 1.00 0.00 O ATOM 0 H ASP A 49 -4.725 8.043 -6.453 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.890 9.608 -8.123 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.553 8.238 -5.415 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.353 9.258 -6.182 1.00 0.00 H new ATOM 761 N GLY A 50 -2.354 6.420 -7.497 1.00 0.00 N ATOM 762 CA GLY A 50 -1.684 5.264 -8.057 1.00 0.00 C ATOM 763 C GLY A 50 -0.393 4.914 -7.340 1.00 0.00 C ATOM 764 O GLY A 50 0.316 3.995 -7.745 1.00 0.00 O ATOM 0 H GLY A 50 -2.865 6.245 -6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.357 4.408 -8.018 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.468 5.452 -9.109 1.00 0.00 H new ATOM 768 N LYS A 51 -0.081 5.647 -6.277 1.00 0.00 N ATOM 769 CA LYS A 51 1.133 5.404 -5.503 1.00 0.00 C ATOM 770 C LYS A 51 0.933 4.256 -4.532 1.00 0.00 C ATOM 771 O LYS A 51 -0.029 4.243 -3.758 1.00 0.00 O ATOM 772 CB LYS A 51 1.523 6.651 -4.730 1.00 0.00 C ATOM 773 CG LYS A 51 1.683 7.868 -5.613 1.00 0.00 C ATOM 774 CD LYS A 51 2.941 7.820 -6.466 1.00 0.00 C ATOM 775 CE LYS A 51 4.188 7.615 -5.616 1.00 0.00 C ATOM 776 NZ LYS A 51 5.437 7.979 -6.336 1.00 0.00 N ATOM 0 H LYS A 51 -0.653 6.417 -5.930 1.00 0.00 H new ATOM 0 HA LYS A 51 1.929 5.144 -6.201 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.765 6.855 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.459 6.467 -4.202 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.813 7.956 -6.263 1.00 0.00 H new ATOM 0 HG3 LYS A 51 1.707 8.762 -4.990 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.858 7.011 -7.192 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.034 8.748 -7.031 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.108 8.215 -4.709 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.243 6.572 -5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.163 8.265 -5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.777 7.159 -6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.246 8.768 -6.986 1.00 0.00 H new ATOM 790 N TYR A 52 1.833 3.293 -4.589 1.00 0.00 N ATOM 791 CA TYR A 52 1.762 2.128 -3.731 1.00 0.00 C ATOM 792 C TYR A 52 3.133 1.490 -3.572 1.00 0.00 C ATOM 793 O TYR A 52 4.088 1.832 -4.274 1.00 0.00 O ATOM 794 CB TYR A 52 0.797 1.103 -4.339 1.00 0.00 C ATOM 795 CG TYR A 52 1.350 0.425 -5.574 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.165 0.969 -6.837 1.00 0.00 C ATOM 797 CD2 TYR A 52 2.080 -0.750 -5.465 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.689 0.354 -7.959 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.607 -1.367 -6.577 1.00 0.00 C ATOM 800 CZ TYR A 52 2.410 -0.813 -7.823 1.00 0.00 C ATOM 801 OH TYR A 52 2.937 -1.429 -8.934 1.00 0.00 O ATOM 0 H TYR A 52 2.629 3.296 -5.227 1.00 0.00 H new ATOM 0 HA TYR A 52 1.406 2.443 -2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.562 0.346 -3.591 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.139 1.601 -4.593 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.604 1.885 -6.945 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.237 -1.188 -4.491 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.534 0.786 -8.937 1.00 0.00 H new ATOM 0 HE2 TYR A 52 3.172 -2.281 -6.473 1.00 0.00 H new ATOM 0 HH TYR A 52 3.417 -2.239 -8.662 1.00 0.00 H new ATOM 811 N GLY A 53 3.199 0.536 -2.668 1.00 0.00 N ATOM 812 CA GLY A 53 4.414 -0.194 -2.426 1.00 0.00 C ATOM 813 C GLY A 53 4.143 -1.379 -1.541 1.00 0.00 C ATOM 814 O GLY A 53 3.126 -1.416 -0.848 1.00 0.00 O ATOM 0 H GLY A 53 2.413 0.249 -2.085 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.840 -0.528 -3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.151 0.458 -1.957 1.00 0.00 H new ATOM 818 N PHE A 54 5.018 -2.364 -1.574 1.00 0.00 N ATOM 819 CA PHE A 54 4.815 -3.559 -0.775 1.00 0.00 C ATOM 820 C PHE A 54 5.446 -3.395 0.595 1.00 0.00 C ATOM 821 O PHE A 54 6.555 -2.878 0.716 1.00 0.00 O ATOM 822 CB PHE A 54 5.352 -4.791 -1.501 1.00 0.00 C ATOM 823 CG PHE A 54 4.662 -5.040 -2.815 1.00 0.00 C ATOM 824 CD1 PHE A 54 4.905 -4.223 -3.908 1.00 0.00 C ATOM 825 CD2 PHE A 54 3.755 -6.077 -2.950 1.00 0.00 C ATOM 826 CE1 PHE A 54 4.263 -4.435 -5.109 1.00 0.00 C ATOM 827 CE2 PHE A 54 3.110 -6.295 -4.152 1.00 0.00 C ATOM 828 CZ PHE A 54 3.363 -5.474 -5.233 1.00 0.00 C ATOM 0 H PHE A 54 5.868 -2.363 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 54 3.745 -3.706 -0.630 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.421 -4.668 -1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.232 -5.665 -0.861 1.00 0.00 H new ATOM 0 HD1 PHE A 54 5.608 -3.408 -3.817 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.550 -6.721 -2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 54 4.464 -3.789 -5.951 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.407 -7.109 -4.246 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.858 -5.644 -6.172 1.00 0.00 H new ATOM 838 N CYS A 55 4.719 -3.798 1.631 1.00 0.00 N ATOM 839 CA CYS A 55 5.210 -3.644 2.996 1.00 0.00 C ATOM 840 C CYS A 55 4.919 -4.851 3.886 1.00 0.00 C ATOM 841 O CYS A 55 4.073 -4.780 4.776 1.00 0.00 O ATOM 842 CB CYS A 55 4.577 -2.403 3.611 1.00 0.00 C ATOM 843 SG CYS A 55 2.820 -2.185 3.172 1.00 0.00 S ATOM 0 H CYS A 55 3.798 -4.229 1.554 1.00 0.00 H new ATOM 0 HA CYS A 55 6.294 -3.551 2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.667 -2.459 4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.135 -1.524 3.290 1.00 0.00 H new ATOM 848 N PRO A 56 5.640 -5.962 3.702 1.00 0.00 N ATOM 849 CA PRO A 56 5.463 -7.139 4.536 1.00 0.00 C ATOM 850 C PRO A 56 6.302 -7.025 5.808 1.00 0.00 C ATOM 851 O PRO A 56 7.211 -6.195 5.875 1.00 0.00 O ATOM 852 CB PRO A 56 5.960 -8.266 3.642 1.00 0.00 C ATOM 853 CG PRO A 56 6.977 -7.642 2.734 1.00 0.00 C ATOM 854 CD PRO A 56 6.710 -6.151 2.706 1.00 0.00 C ATOM 0 HA PRO A 56 4.437 -7.287 4.874 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.402 -9.069 4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 56 5.141 -8.704 3.071 1.00 0.00 H new ATOM 0 HG2 PRO A 56 7.986 -7.844 3.093 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.905 -8.063 1.731 1.00 0.00 H new ATOM 0 HD2 PRO A 56 7.602 -5.581 2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 56 6.397 -5.820 1.716 1.00 0.00 H new ATOM 862 N HIS A 57 6.019 -7.837 6.822 1.00 0.00 N ATOM 863 CA HIS A 57 6.799 -7.755 8.054 1.00 0.00 C ATOM 864 C HIS A 57 8.156 -8.428 7.863 1.00 0.00 C ATOM 865 O HIS A 57 9.117 -8.129 8.575 1.00 0.00 O ATOM 866 CB HIS A 57 6.038 -8.336 9.260 1.00 0.00 C ATOM 867 CG HIS A 57 5.789 -9.815 9.222 1.00 0.00 C ATOM 868 ND1 HIS A 57 6.793 -10.757 9.339 1.00 0.00 N ATOM 869 CD2 HIS A 57 4.635 -10.513 9.110 1.00 0.00 C ATOM 870 CE1 HIS A 57 6.266 -11.965 9.304 1.00 0.00 C ATOM 871 NE2 HIS A 57 4.959 -11.845 9.165 1.00 0.00 N ATOM 0 H HIS A 57 5.279 -8.539 6.820 1.00 0.00 H new ATOM 0 HA HIS A 57 6.967 -6.701 8.278 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.598 -8.104 10.166 1.00 0.00 H new ATOM 0 HB3 HIS A 57 5.078 -7.827 9.340 1.00 0.00 H new ATOM 0 HD2 HIS A 57 3.644 -10.099 8.998 1.00 0.00 H new ATOM 0 HE1 HIS A 57 6.811 -12.895 9.377 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.296 -12.618 9.108 1.00 0.00 H new ATOM 879 N GLU A 58 8.231 -9.319 6.883 1.00 0.00 N ATOM 880 CA GLU A 58 9.459 -10.013 6.568 1.00 0.00 C ATOM 881 C GLU A 58 9.946 -9.590 5.180 1.00 0.00 C ATOM 882 O GLU A 58 9.593 -8.513 4.699 1.00 0.00 O ATOM 883 CB GLU A 58 9.258 -11.533 6.657 1.00 0.00 C ATOM 884 CG GLU A 58 8.339 -12.149 5.603 1.00 0.00 C ATOM 885 CD GLU A 58 6.871 -11.849 5.805 1.00 0.00 C ATOM 886 OE1 GLU A 58 6.446 -10.719 5.511 1.00 0.00 O ATOM 887 OE2 GLU A 58 6.140 -12.753 6.250 1.00 0.00 O ATOM 0 H GLU A 58 7.442 -9.576 6.290 1.00 0.00 H new ATOM 0 HA GLU A 58 10.224 -9.744 7.297 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.234 -12.014 6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.858 -11.770 7.643 1.00 0.00 H new ATOM 0 HG2 GLU A 58 8.640 -11.787 4.620 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.480 -13.230 5.602 1.00 0.00 H new ATOM 894 N ALA A 59 10.748 -10.429 4.535 1.00 0.00 N ATOM 895 CA ALA A 59 11.260 -10.118 3.206 1.00 0.00 C ATOM 896 C ALA A 59 10.623 -11.018 2.159 1.00 0.00 C ATOM 897 O ALA A 59 10.240 -12.149 2.516 1.00 0.00 O ATOM 898 CB ALA A 59 12.774 -10.255 3.174 1.00 0.00 C ATOM 0 H ALA A 59 11.057 -11.326 4.909 1.00 0.00 H new ATOM 0 HA ALA A 59 11.000 -9.085 2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 59 13.140 -10.019 2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.217 -9.567 3.894 1.00 0.00 H new ATOM 0 HB3 ALA A 59 13.052 -11.277 3.430 1.00 0.00 H new TER 904 ALA A 59