USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 458 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 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -157:sc= 0.585 USER MOD Single : A 11 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.16) USER MOD Single : A 18 ASN : amide:sc= -0.295 X(o=-0.29,f=-0.25) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -1.55 K(o=-1.6,f=-5.3!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= -0.884 (180deg=-1.66!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.00042) USER MOD Single : A 47 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0552) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot -88:sc= 0.788 USER MOD Single : A 65 LYS NZ :NH3+ -163:sc= -0.0243 (180deg=-0.281) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -2.47! K(o=-2.5!,f=-0.13) USER MOD Single : A 69 TYR OH : rot -154:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 66 N ASP A 8 1.272 4.738 0.684 1.00 0.00 N ATOM 67 CA ASP A 8 2.672 4.424 0.943 1.00 0.00 C ATOM 68 C ASP A 8 2.906 2.917 0.909 1.00 0.00 C ATOM 69 O ASP A 8 2.645 2.216 1.887 1.00 0.00 O ATOM 70 CB ASP A 8 3.101 4.989 2.298 1.00 0.00 C ATOM 71 CG ASP A 8 2.549 6.379 2.547 1.00 0.00 C ATOM 72 OD1 ASP A 8 1.328 6.499 2.781 1.00 0.00 O ATOM 73 OD2 ASP A 8 3.338 7.346 2.509 1.00 0.00 O ATOM 0 HA ASP A 8 3.273 4.885 0.159 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.764 4.320 3.090 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.189 5.019 2.348 1.00 0.00 H new ATOM 78 N TYR A 9 3.398 2.426 -0.222 1.00 0.00 N ATOM 79 CA TYR A 9 3.664 1.001 -0.385 1.00 0.00 C ATOM 80 C TYR A 9 4.542 0.478 0.747 1.00 0.00 C ATOM 81 O TYR A 9 4.335 -0.627 1.249 1.00 0.00 O ATOM 82 CB TYR A 9 4.339 0.738 -1.732 1.00 0.00 C ATOM 83 CG TYR A 9 3.510 1.171 -2.920 1.00 0.00 C ATOM 84 CD1 TYR A 9 2.146 0.910 -2.972 1.00 0.00 C ATOM 85 CD2 TYR A 9 4.090 1.841 -3.990 1.00 0.00 C ATOM 86 CE1 TYR A 9 1.385 1.303 -4.056 1.00 0.00 C ATOM 87 CE2 TYR A 9 3.336 2.239 -5.077 1.00 0.00 C ATOM 88 CZ TYR A 9 1.984 1.967 -5.106 1.00 0.00 C ATOM 89 OH TYR A 9 1.229 2.361 -6.186 1.00 0.00 O ATOM 0 H TYR A 9 3.621 2.993 -1.040 1.00 0.00 H new ATOM 0 HA TYR A 9 2.711 0.473 -0.354 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.296 1.260 -1.758 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.555 -0.327 -1.819 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.673 0.391 -2.151 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.149 2.054 -3.972 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.326 1.091 -4.081 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.803 2.760 -5.900 1.00 0.00 H new ATOM 0 HH TYR A 9 1.802 2.817 -6.837 1.00 0.00 H new ATOM 99 N TYR A 10 5.523 1.280 1.145 1.00 0.00 N ATOM 100 CA TYR A 10 6.435 0.899 2.217 1.00 0.00 C ATOM 101 C TYR A 10 5.667 0.563 3.492 1.00 0.00 C ATOM 102 O TYR A 10 6.131 -0.221 4.320 1.00 0.00 O ATOM 103 CB TYR A 10 7.432 2.026 2.492 1.00 0.00 C ATOM 104 CG TYR A 10 8.242 2.427 1.279 1.00 0.00 C ATOM 105 CD1 TYR A 10 9.132 1.539 0.689 1.00 0.00 C ATOM 106 CD2 TYR A 10 8.115 3.694 0.723 1.00 0.00 C ATOM 107 CE1 TYR A 10 9.875 1.901 -0.418 1.00 0.00 C ATOM 108 CE2 TYR A 10 8.852 4.065 -0.385 1.00 0.00 C ATOM 109 CZ TYR A 10 9.731 3.165 -0.951 1.00 0.00 C ATOM 110 OH TYR A 10 10.467 3.530 -2.055 1.00 0.00 O ATOM 0 H TYR A 10 5.707 2.198 0.741 1.00 0.00 H new ATOM 0 HA TYR A 10 6.980 0.011 1.897 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.890 2.897 2.861 1.00 0.00 H new ATOM 0 HB3 TYR A 10 8.111 1.713 3.285 1.00 0.00 H new ATOM 0 HD1 TYR A 10 9.245 0.548 1.103 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.428 4.401 1.165 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.564 1.199 -0.863 1.00 0.00 H new ATOM 0 HE2 TYR A 10 8.741 5.054 -0.805 1.00 0.00 H new ATOM 0 HH TYR A 10 10.541 4.507 -2.091 1.00 0.00 H new ATOM 120 N GLN A 11 4.489 1.161 3.641 1.00 0.00 N ATOM 121 CA GLN A 11 3.656 0.925 4.814 1.00 0.00 C ATOM 122 C GLN A 11 2.824 -0.341 4.645 1.00 0.00 C ATOM 123 O GLN A 11 2.714 -1.151 5.566 1.00 0.00 O ATOM 124 CB GLN A 11 2.739 2.123 5.063 1.00 0.00 C ATOM 125 CG GLN A 11 3.395 3.236 5.864 1.00 0.00 C ATOM 126 CD GLN A 11 3.704 2.825 7.290 1.00 0.00 C ATOM 127 OE1 GLN A 11 2.813 2.770 8.139 1.00 0.00 O ATOM 128 NE2 GLN A 11 4.970 2.534 7.562 1.00 0.00 N ATOM 0 H GLN A 11 4.090 1.812 2.964 1.00 0.00 H new ATOM 0 HA GLN A 11 4.312 0.794 5.674 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.409 2.523 4.104 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.848 1.784 5.591 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.318 3.539 5.369 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.739 4.106 5.875 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.676 2.593 6.828 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.237 2.251 8.505 1.00 0.00 H new ATOM 137 N ILE A 12 2.239 -0.505 3.463 1.00 0.00 N ATOM 138 CA ILE A 12 1.417 -1.674 3.174 1.00 0.00 C ATOM 139 C ILE A 12 2.202 -2.964 3.385 1.00 0.00 C ATOM 140 O ILE A 12 1.683 -3.936 3.935 1.00 0.00 O ATOM 141 CB ILE A 12 0.882 -1.642 1.730 1.00 0.00 C ATOM 142 CG1 ILE A 12 -0.083 -0.468 1.546 1.00 0.00 C ATOM 143 CG2 ILE A 12 0.195 -2.957 1.391 1.00 0.00 C ATOM 144 CD1 ILE A 12 -0.311 -0.095 0.098 1.00 0.00 C ATOM 0 H ILE A 12 2.319 0.156 2.691 1.00 0.00 H new ATOM 0 HA ILE A 12 0.575 -1.647 3.866 1.00 0.00 H new ATOM 0 HB ILE A 12 1.723 -1.507 1.049 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.040 -0.720 2.003 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.307 0.399 2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.178 -2.919 0.367 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.908 -3.776 1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.638 -3.119 2.075 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.005 0.744 0.043 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.637 0.188 -0.358 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.730 -0.948 -0.436 1.00 0.00 H new ATOM 156 N LEU A 13 3.455 -2.966 2.945 1.00 0.00 N ATOM 157 CA LEU A 13 4.314 -4.136 3.087 1.00 0.00 C ATOM 158 C LEU A 13 4.981 -4.159 4.459 1.00 0.00 C ATOM 159 O LEU A 13 5.109 -5.213 5.081 1.00 0.00 O ATOM 160 CB LEU A 13 5.379 -4.148 1.989 1.00 0.00 C ATOM 161 CG LEU A 13 4.924 -4.649 0.618 1.00 0.00 C ATOM 162 CD1 LEU A 13 6.038 -4.489 -0.405 1.00 0.00 C ATOM 163 CD2 LEU A 13 4.480 -6.102 0.702 1.00 0.00 C ATOM 0 H LEU A 13 3.899 -2.170 2.487 1.00 0.00 H new ATOM 0 HA LEU A 13 3.692 -5.026 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.765 -3.135 1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.210 -4.769 2.323 1.00 0.00 H new ATOM 0 HG LEU A 13 4.074 -4.048 0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.696 -4.851 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.310 -3.436 -0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.908 -5.065 -0.089 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.159 -6.442 -0.283 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.312 -6.717 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.650 -6.189 1.404 1.00 0.00 H new ATOM 175 N GLY A 14 5.404 -2.988 4.926 1.00 0.00 N ATOM 176 CA GLY A 14 6.050 -2.895 6.221 1.00 0.00 C ATOM 177 C GLY A 14 7.562 -2.935 6.119 1.00 0.00 C ATOM 178 O GLY A 14 8.232 -3.551 6.948 1.00 0.00 O ATOM 0 H GLY A 14 5.310 -2.102 4.430 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.746 -1.969 6.709 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.710 -3.715 6.853 1.00 0.00 H new ATOM 182 N VAL A 15 8.102 -2.277 5.098 1.00 0.00 N ATOM 183 CA VAL A 15 9.545 -2.240 4.890 1.00 0.00 C ATOM 184 C VAL A 15 10.054 -0.804 4.826 1.00 0.00 C ATOM 185 O VAL A 15 9.353 0.111 4.394 1.00 0.00 O ATOM 186 CB VAL A 15 9.944 -2.972 3.594 1.00 0.00 C ATOM 187 CG1 VAL A 15 9.887 -4.479 3.794 1.00 0.00 C ATOM 188 CG2 VAL A 15 9.046 -2.544 2.443 1.00 0.00 C ATOM 0 H VAL A 15 7.562 -1.762 4.402 1.00 0.00 H new ATOM 0 HA VAL A 15 10.001 -2.747 5.741 1.00 0.00 H new ATOM 0 HB VAL A 15 10.970 -2.701 3.344 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.172 -4.980 2.869 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.575 -4.767 4.589 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.873 -4.772 4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.342 -3.071 1.536 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.010 -2.785 2.681 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.142 -1.470 2.287 1.00 0.00 H new ATOM 198 N PRO A 16 11.305 -0.600 5.267 1.00 0.00 N ATOM 199 CA PRO A 16 11.937 0.723 5.269 1.00 0.00 C ATOM 200 C PRO A 16 12.247 1.220 3.862 1.00 0.00 C ATOM 201 O PRO A 16 12.625 0.440 2.987 1.00 0.00 O ATOM 202 CB PRO A 16 13.232 0.495 6.053 1.00 0.00 C ATOM 203 CG PRO A 16 13.531 -0.954 5.878 1.00 0.00 C ATOM 204 CD PRO A 16 12.198 -1.645 5.795 1.00 0.00 C ATOM 0 HA PRO A 16 11.288 1.484 5.702 1.00 0.00 H new ATOM 0 HB2 PRO A 16 14.042 1.115 5.669 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.107 0.749 7.106 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.116 -1.125 4.975 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.117 -1.335 6.714 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.235 -2.512 5.136 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.868 -2.000 6.771 1.00 0.00 H new ATOM 212 N ARG A 17 12.085 2.522 3.650 1.00 0.00 N ATOM 213 CA ARG A 17 12.347 3.123 2.348 1.00 0.00 C ATOM 214 C ARG A 17 13.698 2.669 1.802 1.00 0.00 C ATOM 215 O ARG A 17 13.884 2.561 0.590 1.00 0.00 O ATOM 216 CB ARG A 17 12.312 4.649 2.450 1.00 0.00 C ATOM 217 CG ARG A 17 10.932 5.207 2.758 1.00 0.00 C ATOM 218 CD ARG A 17 10.963 6.721 2.899 1.00 0.00 C ATOM 219 NE ARG A 17 9.841 7.220 3.690 1.00 0.00 N ATOM 220 CZ ARG A 17 9.574 8.511 3.854 1.00 0.00 C ATOM 221 NH1 ARG A 17 10.343 9.428 3.284 1.00 0.00 N ATOM 222 NH2 ARG A 17 8.535 8.886 4.589 1.00 0.00 N ATOM 0 H ARG A 17 11.773 3.181 4.364 1.00 0.00 H new ATOM 0 HA ARG A 17 11.568 2.794 1.660 1.00 0.00 H new ATOM 0 HB2 ARG A 17 13.006 4.969 3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 17 12.666 5.076 1.512 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.240 4.928 1.963 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.556 4.762 3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 17 11.900 7.022 3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.941 7.178 1.910 1.00 0.00 H new ATOM 0 HE ARG A 17 9.229 6.540 4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.142 9.143 2.718 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.136 10.418 3.412 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.941 8.183 5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.330 9.877 4.715 1.00 0.00 H new ATOM 236 N ASN A 18 14.637 2.406 2.704 1.00 0.00 N ATOM 237 CA ASN A 18 15.971 1.966 2.313 1.00 0.00 C ATOM 238 C ASN A 18 16.091 0.448 2.405 1.00 0.00 C ATOM 239 O ASN A 18 17.153 -0.082 2.733 1.00 0.00 O ATOM 240 CB ASN A 18 17.029 2.627 3.198 1.00 0.00 C ATOM 241 CG ASN A 18 16.667 2.574 4.670 1.00 0.00 C ATOM 242 OD1 ASN A 18 16.910 1.572 5.344 1.00 0.00 O ATOM 243 ND2 ASN A 18 16.084 3.654 5.176 1.00 0.00 N ATOM 0 H ASN A 18 14.499 2.490 3.711 1.00 0.00 H new ATOM 0 HA ASN A 18 16.136 2.264 1.278 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.988 2.132 3.044 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.155 3.666 2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.818 3.676 6.161 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.902 4.462 4.580 1.00 0.00 H new ATOM 250 N ALA A 19 14.996 -0.246 2.114 1.00 0.00 N ATOM 251 CA ALA A 19 14.979 -1.703 2.161 1.00 0.00 C ATOM 252 C ALA A 19 15.598 -2.300 0.902 1.00 0.00 C ATOM 253 O ALA A 19 15.685 -1.638 -0.132 1.00 0.00 O ATOM 254 CB ALA A 19 13.556 -2.209 2.344 1.00 0.00 C ATOM 0 H ALA A 19 14.108 0.177 1.843 1.00 0.00 H new ATOM 0 HA ALA A 19 15.578 -2.021 3.014 1.00 0.00 H new ATOM 0 HB1 ALA A 19 13.559 -3.298 2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 19 13.148 -1.818 3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 19 12.940 -1.873 1.510 1.00 0.00 H new ATOM 260 N SER A 20 16.026 -3.555 0.996 1.00 0.00 N ATOM 261 CA SER A 20 16.641 -4.240 -0.135 1.00 0.00 C ATOM 262 C SER A 20 15.627 -5.129 -0.848 1.00 0.00 C ATOM 263 O SER A 20 14.707 -5.660 -0.227 1.00 0.00 O ATOM 264 CB SER A 20 17.831 -5.079 0.335 1.00 0.00 C ATOM 265 OG SER A 20 18.726 -5.338 -0.732 1.00 0.00 O ATOM 0 H SER A 20 15.958 -4.118 1.844 1.00 0.00 H new ATOM 0 HA SER A 20 16.993 -3.485 -0.838 1.00 0.00 H new ATOM 0 HB2 SER A 20 18.355 -4.556 1.135 1.00 0.00 H new ATOM 0 HB3 SER A 20 17.474 -6.021 0.751 1.00 0.00 H new ATOM 0 HG SER A 20 19.478 -5.874 -0.405 1.00 0.00 H new ATOM 271 N GLN A 21 15.803 -5.285 -2.156 1.00 0.00 N ATOM 272 CA GLN A 21 14.903 -6.109 -2.954 1.00 0.00 C ATOM 273 C GLN A 21 14.457 -7.341 -2.174 1.00 0.00 C ATOM 274 O GLN A 21 13.262 -7.613 -2.051 1.00 0.00 O ATOM 275 CB GLN A 21 15.586 -6.535 -4.255 1.00 0.00 C ATOM 276 CG GLN A 21 15.799 -5.391 -5.233 1.00 0.00 C ATOM 277 CD GLN A 21 14.498 -4.866 -5.809 1.00 0.00 C ATOM 278 OE1 GLN A 21 13.804 -5.567 -6.545 1.00 0.00 O ATOM 279 NE2 GLN A 21 14.160 -3.626 -5.475 1.00 0.00 N ATOM 0 H GLN A 21 16.560 -4.852 -2.685 1.00 0.00 H new ATOM 0 HA GLN A 21 14.022 -5.513 -3.192 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.551 -6.985 -4.019 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.984 -7.306 -4.736 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.322 -4.579 -4.728 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.442 -5.728 -6.046 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.765 -3.080 -4.862 1.00 0.00 H new ATOM 0 HE22 GLN A 21 13.295 -3.220 -5.832 1.00 0.00 H new ATOM 288 N LYS A 22 15.424 -8.085 -1.648 1.00 0.00 N ATOM 289 CA LYS A 22 15.132 -9.288 -0.879 1.00 0.00 C ATOM 290 C LYS A 22 14.049 -9.020 0.161 1.00 0.00 C ATOM 291 O LYS A 22 13.025 -9.700 0.192 1.00 0.00 O ATOM 292 CB LYS A 22 16.400 -9.798 -0.190 1.00 0.00 C ATOM 293 CG LYS A 22 16.204 -11.108 0.553 1.00 0.00 C ATOM 294 CD LYS A 22 17.464 -11.523 1.295 1.00 0.00 C ATOM 295 CE LYS A 22 17.138 -12.365 2.519 1.00 0.00 C ATOM 296 NZ LYS A 22 18.275 -12.410 3.480 1.00 0.00 N ATOM 0 H LYS A 22 16.418 -7.875 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 22 14.768 -10.050 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 22 17.182 -9.928 -0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 22 16.752 -9.041 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.381 -11.006 1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.923 -11.889 -0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 22 18.112 -12.088 0.625 1.00 0.00 H new ATOM 0 HD3 LYS A 22 18.017 -10.635 1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.258 -11.957 3.016 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.886 -13.378 2.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.013 -12.993 4.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 19.108 -12.822 3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.499 -11.446 3.798 1.00 0.00 H new ATOM 310 N GLU A 23 14.284 -8.023 1.010 1.00 0.00 N ATOM 311 CA GLU A 23 13.327 -7.666 2.050 1.00 0.00 C ATOM 312 C GLU A 23 11.928 -7.491 1.466 1.00 0.00 C ATOM 313 O GLU A 23 10.957 -8.053 1.974 1.00 0.00 O ATOM 314 CB GLU A 23 13.762 -6.379 2.754 1.00 0.00 C ATOM 315 CG GLU A 23 14.861 -6.588 3.782 1.00 0.00 C ATOM 316 CD GLU A 23 15.592 -5.305 4.125 1.00 0.00 C ATOM 317 OE1 GLU A 23 15.076 -4.535 4.962 1.00 0.00 O ATOM 318 OE2 GLU A 23 16.679 -5.070 3.557 1.00 0.00 O ATOM 0 H GLU A 23 15.128 -7.450 0.997 1.00 0.00 H new ATOM 0 HA GLU A 23 13.300 -8.478 2.777 1.00 0.00 H new ATOM 0 HB2 GLU A 23 14.107 -5.665 2.006 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.897 -5.934 3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.429 -7.009 4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 23 15.575 -7.318 3.401 1.00 0.00 H new ATOM 325 N ILE A 24 11.834 -6.709 0.396 1.00 0.00 N ATOM 326 CA ILE A 24 10.555 -6.460 -0.257 1.00 0.00 C ATOM 327 C ILE A 24 9.889 -7.766 -0.678 1.00 0.00 C ATOM 328 O ILE A 24 8.684 -7.946 -0.504 1.00 0.00 O ATOM 329 CB ILE A 24 10.721 -5.560 -1.496 1.00 0.00 C ATOM 330 CG1 ILE A 24 11.326 -4.213 -1.096 1.00 0.00 C ATOM 331 CG2 ILE A 24 9.381 -5.360 -2.189 1.00 0.00 C ATOM 332 CD1 ILE A 24 11.937 -3.457 -2.256 1.00 0.00 C ATOM 0 H ILE A 24 12.628 -6.237 -0.037 1.00 0.00 H new ATOM 0 HA ILE A 24 9.924 -5.950 0.471 1.00 0.00 H new ATOM 0 HB ILE A 24 11.400 -6.049 -2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.551 -3.597 -0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.091 -4.378 -0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.515 -4.722 -3.063 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.986 -6.326 -2.503 1.00 0.00 H new ATOM 0 HG23 ILE A 24 8.681 -4.888 -1.499 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.346 -2.512 -1.899 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.734 -4.053 -2.700 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.171 -3.260 -3.006 1.00 0.00 H new ATOM 344 N LYS A 25 10.683 -8.677 -1.230 1.00 0.00 N ATOM 345 CA LYS A 25 10.174 -9.970 -1.673 1.00 0.00 C ATOM 346 C LYS A 25 9.611 -10.764 -0.499 1.00 0.00 C ATOM 347 O LYS A 25 8.416 -11.058 -0.450 1.00 0.00 O ATOM 348 CB LYS A 25 11.283 -10.770 -2.359 1.00 0.00 C ATOM 349 CG LYS A 25 10.768 -11.928 -3.197 1.00 0.00 C ATOM 350 CD LYS A 25 11.876 -12.915 -3.525 1.00 0.00 C ATOM 351 CE LYS A 25 11.997 -13.992 -2.457 1.00 0.00 C ATOM 352 NZ LYS A 25 12.551 -13.452 -1.185 1.00 0.00 N ATOM 0 H LYS A 25 11.683 -8.544 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 25 9.370 -9.791 -2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.862 -10.101 -2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.964 -11.156 -1.600 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.970 -12.441 -2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.335 -11.545 -4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.677 -13.379 -4.491 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.823 -12.383 -3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.016 -14.429 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.639 -14.794 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.962 -14.228 -0.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.288 -12.750 -1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.790 -13.000 -0.639 1.00 0.00 H new ATOM 366 N LYS A 26 10.478 -11.108 0.447 1.00 0.00 N ATOM 367 CA LYS A 26 10.068 -11.866 1.623 1.00 0.00 C ATOM 368 C LYS A 26 8.804 -11.274 2.238 1.00 0.00 C ATOM 369 O LYS A 26 7.801 -11.968 2.406 1.00 0.00 O ATOM 370 CB LYS A 26 11.192 -11.884 2.661 1.00 0.00 C ATOM 371 CG LYS A 26 10.834 -12.633 3.933 1.00 0.00 C ATOM 372 CD LYS A 26 11.811 -12.326 5.055 1.00 0.00 C ATOM 373 CE LYS A 26 13.092 -13.135 4.916 1.00 0.00 C ATOM 374 NZ LYS A 26 12.958 -14.493 5.512 1.00 0.00 N ATOM 0 H LYS A 26 11.470 -10.874 0.422 1.00 0.00 H new ATOM 0 HA LYS A 26 9.855 -12.888 1.309 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.077 -12.340 2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.456 -10.858 2.916 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.825 -12.362 4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 26 10.830 -13.705 3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.049 -11.262 5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 26 11.344 -12.544 6.015 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.352 -13.225 3.861 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.911 -12.604 5.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.852 -15.012 5.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 12.735 -14.407 6.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.193 -15.009 5.032 1.00 0.00 H new ATOM 388 N ALA A 27 8.858 -9.989 2.570 1.00 0.00 N ATOM 389 CA ALA A 27 7.716 -9.303 3.163 1.00 0.00 C ATOM 390 C ALA A 27 6.468 -9.473 2.303 1.00 0.00 C ATOM 391 O ALA A 27 5.404 -9.839 2.802 1.00 0.00 O ATOM 392 CB ALA A 27 8.029 -7.827 3.357 1.00 0.00 C ATOM 0 H ALA A 27 9.681 -9.401 2.438 1.00 0.00 H new ATOM 0 HA ALA A 27 7.519 -9.752 4.137 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.168 -7.328 3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.889 -7.721 4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.255 -7.373 2.392 1.00 0.00 H new ATOM 398 N TYR A 28 6.605 -9.204 1.010 1.00 0.00 N ATOM 399 CA TYR A 28 5.487 -9.323 0.081 1.00 0.00 C ATOM 400 C TYR A 28 4.851 -10.707 0.171 1.00 0.00 C ATOM 401 O TYR A 28 3.646 -10.835 0.393 1.00 0.00 O ATOM 402 CB TYR A 28 5.955 -9.057 -1.350 1.00 0.00 C ATOM 403 CG TYR A 28 4.999 -9.567 -2.405 1.00 0.00 C ATOM 404 CD1 TYR A 28 3.770 -8.953 -2.612 1.00 0.00 C ATOM 405 CD2 TYR A 28 5.326 -10.662 -3.195 1.00 0.00 C ATOM 406 CE1 TYR A 28 2.893 -9.416 -3.574 1.00 0.00 C ATOM 407 CE2 TYR A 28 4.456 -11.132 -4.160 1.00 0.00 C ATOM 408 CZ TYR A 28 3.241 -10.506 -4.345 1.00 0.00 C ATOM 409 OH TYR A 28 2.371 -10.970 -5.305 1.00 0.00 O ATOM 0 H TYR A 28 7.479 -8.902 0.581 1.00 0.00 H new ATOM 0 HA TYR A 28 4.739 -8.579 0.355 1.00 0.00 H new ATOM 0 HB2 TYR A 28 6.093 -7.984 -1.485 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.929 -9.524 -1.498 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.495 -8.099 -2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.277 -11.154 -3.052 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.941 -8.928 -3.722 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.726 -11.984 -4.766 1.00 0.00 H new ATOM 0 HH TYR A 28 2.767 -11.742 -5.760 1.00 0.00 H new ATOM 419 N TYR A 29 5.668 -11.739 -0.004 1.00 0.00 N ATOM 420 CA TYR A 29 5.186 -13.114 0.055 1.00 0.00 C ATOM 421 C TYR A 29 4.541 -13.408 1.406 1.00 0.00 C ATOM 422 O TYR A 29 3.467 -14.004 1.476 1.00 0.00 O ATOM 423 CB TYR A 29 6.336 -14.091 -0.197 1.00 0.00 C ATOM 424 CG TYR A 29 6.556 -14.403 -1.660 1.00 0.00 C ATOM 425 CD1 TYR A 29 5.786 -15.360 -2.310 1.00 0.00 C ATOM 426 CD2 TYR A 29 7.533 -13.741 -2.393 1.00 0.00 C ATOM 427 CE1 TYR A 29 5.984 -15.649 -3.646 1.00 0.00 C ATOM 428 CE2 TYR A 29 7.737 -14.022 -3.730 1.00 0.00 C ATOM 429 CZ TYR A 29 6.960 -14.977 -4.352 1.00 0.00 C ATOM 430 OH TYR A 29 7.161 -15.261 -5.683 1.00 0.00 O ATOM 0 H TYR A 29 6.667 -11.650 -0.188 1.00 0.00 H new ATOM 0 HA TYR A 29 4.433 -13.242 -0.722 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.253 -13.674 0.219 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.137 -15.020 0.338 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.020 -15.887 -1.761 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.144 -12.993 -1.909 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.378 -16.397 -4.135 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.500 -13.497 -4.285 1.00 0.00 H new ATOM 0 HH TYR A 29 7.884 -14.699 -6.032 1.00 0.00 H new ATOM 440 N GLN A 30 5.206 -12.984 2.477 1.00 0.00 N ATOM 441 CA GLN A 30 4.699 -13.202 3.826 1.00 0.00 C ATOM 442 C GLN A 30 3.258 -12.718 3.950 1.00 0.00 C ATOM 443 O GLN A 30 2.377 -13.462 4.385 1.00 0.00 O ATOM 444 CB GLN A 30 5.581 -12.482 4.848 1.00 0.00 C ATOM 445 CG GLN A 30 6.759 -13.314 5.328 1.00 0.00 C ATOM 446 CD GLN A 30 6.411 -14.184 6.520 1.00 0.00 C ATOM 447 OE1 GLN A 30 6.295 -15.404 6.400 1.00 0.00 O ATOM 448 NE2 GLN A 30 6.242 -13.560 7.680 1.00 0.00 N ATOM 0 H GLN A 30 6.096 -12.488 2.436 1.00 0.00 H new ATOM 0 HA GLN A 30 4.722 -14.273 4.027 1.00 0.00 H new ATOM 0 HB2 GLN A 30 5.955 -11.559 4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.972 -12.200 5.707 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.109 -13.946 4.512 1.00 0.00 H new ATOM 0 HG3 GLN A 30 7.582 -12.651 5.594 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.348 -12.547 7.734 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.006 -14.094 8.517 1.00 0.00 H new ATOM 457 N LEU A 31 3.024 -11.468 3.566 1.00 0.00 N ATOM 458 CA LEU A 31 1.689 -10.884 3.635 1.00 0.00 C ATOM 459 C LEU A 31 0.745 -11.566 2.650 1.00 0.00 C ATOM 460 O LEU A 31 -0.317 -12.058 3.031 1.00 0.00 O ATOM 461 CB LEU A 31 1.751 -9.384 3.343 1.00 0.00 C ATOM 462 CG LEU A 31 2.406 -8.517 4.420 1.00 0.00 C ATOM 463 CD1 LEU A 31 2.725 -7.135 3.872 1.00 0.00 C ATOM 464 CD2 LEU A 31 1.504 -8.414 5.641 1.00 0.00 C ATOM 0 H LEU A 31 3.741 -10.839 3.204 1.00 0.00 H new ATOM 0 HA LEU A 31 1.305 -11.036 4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.293 -9.238 2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.735 -9.023 3.182 1.00 0.00 H new ATOM 0 HG LEU A 31 3.341 -8.989 4.722 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.190 -6.533 4.652 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.409 -7.227 3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.805 -6.653 3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.985 -7.794 6.397 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.553 -7.965 5.354 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.327 -9.410 6.047 1.00 0.00 H new ATOM 476 N ALA A 32 1.140 -11.593 1.381 1.00 0.00 N ATOM 477 CA ALA A 32 0.331 -12.219 0.342 1.00 0.00 C ATOM 478 C ALA A 32 -0.384 -13.457 0.874 1.00 0.00 C ATOM 479 O ALA A 32 -1.612 -13.538 0.844 1.00 0.00 O ATOM 480 CB ALA A 32 1.198 -12.581 -0.855 1.00 0.00 C ATOM 0 H ALA A 32 2.015 -11.189 1.048 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.427 -11.503 0.025 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.581 -13.048 -1.623 1.00 0.00 H new ATOM 0 HB2 ALA A 32 1.658 -11.678 -1.257 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.977 -13.277 -0.543 1.00 0.00 H new ATOM 486 N LYS A 33 0.392 -14.419 1.360 1.00 0.00 N ATOM 487 CA LYS A 33 -0.166 -15.654 1.899 1.00 0.00 C ATOM 488 C LYS A 33 -1.291 -15.357 2.885 1.00 0.00 C ATOM 489 O LYS A 33 -2.338 -16.005 2.863 1.00 0.00 O ATOM 490 CB LYS A 33 0.927 -16.474 2.588 1.00 0.00 C ATOM 491 CG LYS A 33 1.719 -17.353 1.636 1.00 0.00 C ATOM 492 CD LYS A 33 2.509 -18.414 2.383 1.00 0.00 C ATOM 493 CE LYS A 33 1.595 -19.471 2.982 1.00 0.00 C ATOM 494 NZ LYS A 33 2.365 -20.583 3.605 1.00 0.00 N ATOM 0 H LYS A 33 1.410 -14.368 1.392 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.576 -16.231 1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.612 -15.796 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.471 -17.101 3.354 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.039 -17.833 0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.400 -16.735 1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.218 -18.887 1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.092 -17.944 3.175 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.951 -19.011 3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.944 -19.871 2.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.705 -21.282 4.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.961 -21.039 2.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.967 -20.206 4.364 1.00 0.00 H new ATOM 508 N LYS A 34 -1.070 -14.372 3.749 1.00 0.00 N ATOM 509 CA LYS A 34 -2.066 -13.986 4.741 1.00 0.00 C ATOM 510 C LYS A 34 -3.298 -13.385 4.072 1.00 0.00 C ATOM 511 O LYS A 34 -4.431 -13.711 4.428 1.00 0.00 O ATOM 512 CB LYS A 34 -1.469 -12.981 5.729 1.00 0.00 C ATOM 513 CG LYS A 34 -2.447 -12.523 6.797 1.00 0.00 C ATOM 514 CD LYS A 34 -1.947 -11.282 7.516 1.00 0.00 C ATOM 515 CE LYS A 34 -2.926 -10.825 8.587 1.00 0.00 C ATOM 516 NZ LYS A 34 -2.316 -9.825 9.506 1.00 0.00 N ATOM 0 H LYS A 34 -0.209 -13.826 3.782 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.369 -14.883 5.281 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -0.601 -13.431 6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.112 -12.111 5.178 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.415 -12.315 6.340 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.601 -13.325 7.519 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.979 -11.490 7.972 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.794 -10.479 6.795 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.807 -10.392 8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.264 -11.687 9.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.015 -9.539 10.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.490 -10.246 9.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.016 -8.991 8.962 1.00 0.00 H new ATOM 530 N TYR A 35 -3.069 -12.509 3.100 1.00 0.00 N ATOM 531 CA TYR A 35 -4.160 -11.863 2.381 1.00 0.00 C ATOM 532 C TYR A 35 -4.391 -12.528 1.028 1.00 0.00 C ATOM 533 O TYR A 35 -4.647 -11.857 0.028 1.00 0.00 O ATOM 534 CB TYR A 35 -3.860 -10.376 2.186 1.00 0.00 C ATOM 535 CG TYR A 35 -3.628 -9.630 3.481 1.00 0.00 C ATOM 536 CD1 TYR A 35 -4.694 -9.127 4.216 1.00 0.00 C ATOM 537 CD2 TYR A 35 -2.343 -9.427 3.968 1.00 0.00 C ATOM 538 CE1 TYR A 35 -4.487 -8.445 5.399 1.00 0.00 C ATOM 539 CE2 TYR A 35 -2.126 -8.747 5.151 1.00 0.00 C ATOM 540 CZ TYR A 35 -3.201 -8.258 5.863 1.00 0.00 C ATOM 541 OH TYR A 35 -2.989 -7.579 7.040 1.00 0.00 O ATOM 0 H TYR A 35 -2.137 -12.230 2.792 1.00 0.00 H new ATOM 0 HA TYR A 35 -5.067 -11.969 2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.978 -10.272 1.553 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.691 -9.913 1.654 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.702 -9.272 3.856 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -1.499 -9.807 3.412 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.327 -8.060 5.958 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.120 -8.599 5.516 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.027 -7.536 7.224 1.00 0.00 H new ATOM 551 N HIS A 36 -4.298 -13.854 1.004 1.00 0.00 N ATOM 552 CA HIS A 36 -4.497 -14.613 -0.226 1.00 0.00 C ATOM 553 C HIS A 36 -5.979 -14.688 -0.583 1.00 0.00 C ATOM 554 O HIS A 36 -6.843 -14.844 0.280 1.00 0.00 O ATOM 555 CB HIS A 36 -3.924 -16.022 -0.079 1.00 0.00 C ATOM 556 CG HIS A 36 -3.427 -16.604 -1.367 1.00 0.00 C ATOM 557 ND1 HIS A 36 -4.072 -17.626 -2.030 1.00 0.00 N ATOM 558 CD2 HIS A 36 -2.341 -16.299 -2.115 1.00 0.00 C ATOM 559 CE1 HIS A 36 -3.404 -17.926 -3.129 1.00 0.00 C ATOM 560 NE2 HIS A 36 -2.349 -17.135 -3.204 1.00 0.00 N ATOM 0 H HIS A 36 -4.086 -14.425 1.822 1.00 0.00 H new ATOM 0 HA HIS A 36 -3.972 -14.098 -1.031 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.105 -15.999 0.640 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.692 -16.676 0.334 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -1.605 -15.539 -1.896 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.674 -18.688 -3.845 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.653 -17.144 -3.950 1.00 0.00 H new ATOM 704 N ALA A 46 -10.217 -8.149 1.592 1.00 0.00 N ATOM 705 CA ALA A 46 -9.026 -8.853 1.133 1.00 0.00 C ATOM 706 C ALA A 46 -8.699 -8.494 -0.313 1.00 0.00 C ATOM 707 O ALA A 46 -7.573 -8.111 -0.629 1.00 0.00 O ATOM 708 CB ALA A 46 -9.214 -10.356 1.276 1.00 0.00 C ATOM 0 HA ALA A 46 -8.187 -8.542 1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -8.317 -10.869 0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.392 -10.602 2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -10.068 -10.674 0.678 1.00 0.00 H new ATOM 714 N LYS A 47 -9.691 -8.621 -1.188 1.00 0.00 N ATOM 715 CA LYS A 47 -9.510 -8.309 -2.600 1.00 0.00 C ATOM 716 C LYS A 47 -8.645 -7.066 -2.777 1.00 0.00 C ATOM 717 O LYS A 47 -7.643 -7.093 -3.490 1.00 0.00 O ATOM 718 CB LYS A 47 -10.868 -8.098 -3.275 1.00 0.00 C ATOM 719 CG LYS A 47 -10.827 -8.256 -4.785 1.00 0.00 C ATOM 720 CD LYS A 47 -12.211 -8.119 -5.397 1.00 0.00 C ATOM 721 CE LYS A 47 -12.663 -6.667 -5.435 1.00 0.00 C ATOM 722 NZ LYS A 47 -11.958 -5.894 -6.494 1.00 0.00 N ATOM 0 H LYS A 47 -10.629 -8.938 -0.943 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.004 -9.152 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.584 -8.809 -2.863 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.234 -7.100 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -10.163 -7.505 -5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.411 -9.231 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.205 -8.526 -6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -12.925 -8.708 -4.821 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -13.738 -6.626 -5.610 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.480 -6.204 -4.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -12.419 -4.970 -6.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -10.965 -5.753 -6.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -11.996 -6.419 -7.391 1.00 0.00 H new ATOM 736 N GLU A 48 -9.038 -5.978 -2.121 1.00 0.00 N ATOM 737 CA GLU A 48 -8.296 -4.726 -2.206 1.00 0.00 C ATOM 738 C GLU A 48 -6.885 -4.891 -1.649 1.00 0.00 C ATOM 739 O GLU A 48 -5.904 -4.505 -2.287 1.00 0.00 O ATOM 740 CB GLU A 48 -9.030 -3.620 -1.445 1.00 0.00 C ATOM 741 CG GLU A 48 -8.797 -2.231 -2.015 1.00 0.00 C ATOM 742 CD GLU A 48 -9.271 -1.131 -1.084 1.00 0.00 C ATOM 743 OE1 GLU A 48 -8.666 -0.967 -0.004 1.00 0.00 O ATOM 744 OE2 GLU A 48 -10.247 -0.435 -1.436 1.00 0.00 O ATOM 0 H GLU A 48 -9.865 -5.939 -1.526 1.00 0.00 H new ATOM 0 HA GLU A 48 -8.223 -4.447 -3.257 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -10.099 -3.832 -1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.711 -3.634 -0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.734 -2.099 -2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -9.316 -2.142 -2.970 1.00 0.00 H new ATOM 751 N LYS A 49 -6.789 -5.465 -0.455 1.00 0.00 N ATOM 752 CA LYS A 49 -5.499 -5.683 0.189 1.00 0.00 C ATOM 753 C LYS A 49 -4.522 -6.361 -0.765 1.00 0.00 C ATOM 754 O LYS A 49 -3.476 -5.803 -1.098 1.00 0.00 O ATOM 755 CB LYS A 49 -5.672 -6.534 1.449 1.00 0.00 C ATOM 756 CG LYS A 49 -5.944 -5.720 2.702 1.00 0.00 C ATOM 757 CD LYS A 49 -7.383 -5.235 2.751 1.00 0.00 C ATOM 758 CE LYS A 49 -7.617 -4.300 3.928 1.00 0.00 C ATOM 759 NZ LYS A 49 -8.882 -3.530 3.781 1.00 0.00 N ATOM 0 H LYS A 49 -7.590 -5.788 0.087 1.00 0.00 H new ATOM 0 HA LYS A 49 -5.092 -4.711 0.468 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.494 -7.233 1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.772 -7.129 1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.733 -6.326 3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.270 -4.864 2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.626 -4.720 1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.054 -6.091 2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.649 -4.879 4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.779 -3.609 4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -9.005 -2.905 4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.841 -2.958 2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.685 -4.189 3.724 1.00 0.00 H new ATOM 773 N PHE A 50 -4.870 -7.566 -1.204 1.00 0.00 N ATOM 774 CA PHE A 50 -4.023 -8.320 -2.121 1.00 0.00 C ATOM 775 C PHE A 50 -3.547 -7.438 -3.272 1.00 0.00 C ATOM 776 O PHE A 50 -2.373 -7.459 -3.640 1.00 0.00 O ATOM 777 CB PHE A 50 -4.781 -9.530 -2.671 1.00 0.00 C ATOM 778 CG PHE A 50 -3.882 -10.605 -3.212 1.00 0.00 C ATOM 779 CD1 PHE A 50 -3.027 -11.300 -2.372 1.00 0.00 C ATOM 780 CD2 PHE A 50 -3.893 -10.921 -4.561 1.00 0.00 C ATOM 781 CE1 PHE A 50 -2.198 -12.289 -2.868 1.00 0.00 C ATOM 782 CE2 PHE A 50 -3.066 -11.909 -5.063 1.00 0.00 C ATOM 783 CZ PHE A 50 -2.219 -12.594 -4.214 1.00 0.00 C ATOM 0 H PHE A 50 -5.733 -8.041 -0.940 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.151 -8.667 -1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -5.401 -9.950 -1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -5.454 -9.198 -3.462 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.008 -11.066 -1.318 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -4.555 -10.389 -5.228 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -1.535 -12.822 -2.203 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -3.082 -12.145 -6.117 1.00 0.00 H new ATOM 0 HZ PHE A 50 -1.574 -13.368 -4.603 1.00 0.00 H new ATOM 793 N SER A 51 -4.469 -6.664 -3.836 1.00 0.00 N ATOM 794 CA SER A 51 -4.146 -5.777 -4.948 1.00 0.00 C ATOM 795 C SER A 51 -3.046 -4.795 -4.558 1.00 0.00 C ATOM 796 O SER A 51 -2.122 -4.543 -5.331 1.00 0.00 O ATOM 797 CB SER A 51 -5.393 -5.012 -5.396 1.00 0.00 C ATOM 798 OG SER A 51 -6.174 -5.788 -6.287 1.00 0.00 O ATOM 0 H SER A 51 -5.445 -6.633 -3.541 1.00 0.00 H new ATOM 0 HA SER A 51 -3.786 -6.388 -5.776 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.990 -4.742 -4.525 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.098 -4.082 -5.882 1.00 0.00 H new ATOM 0 HG SER A 51 -6.966 -5.278 -6.557 1.00 0.00 H new ATOM 804 N GLN A 52 -3.152 -4.245 -3.352 1.00 0.00 N ATOM 805 CA GLN A 52 -2.167 -3.290 -2.859 1.00 0.00 C ATOM 806 C GLN A 52 -0.807 -3.956 -2.678 1.00 0.00 C ATOM 807 O GLN A 52 0.235 -3.332 -2.884 1.00 0.00 O ATOM 808 CB GLN A 52 -2.632 -2.683 -1.535 1.00 0.00 C ATOM 809 CG GLN A 52 -4.025 -2.077 -1.599 1.00 0.00 C ATOM 810 CD GLN A 52 -4.213 -0.943 -0.611 1.00 0.00 C ATOM 811 OE1 GLN A 52 -4.429 0.205 -1.001 1.00 0.00 O ATOM 812 NE2 GLN A 52 -4.133 -1.258 0.676 1.00 0.00 N ATOM 0 H GLN A 52 -3.910 -4.445 -2.699 1.00 0.00 H new ATOM 0 HA GLN A 52 -2.066 -2.495 -3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.616 -3.455 -0.766 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -1.924 -1.913 -1.229 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -4.211 -1.709 -2.608 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -4.764 -2.853 -1.401 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -3.952 -2.222 0.955 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -4.252 -0.536 1.386 1.00 0.00 H new ATOM 821 N LEU A 53 -0.823 -5.226 -2.290 1.00 0.00 N ATOM 822 CA LEU A 53 0.409 -5.978 -2.080 1.00 0.00 C ATOM 823 C LEU A 53 1.145 -6.197 -3.398 1.00 0.00 C ATOM 824 O LEU A 53 2.290 -5.775 -3.559 1.00 0.00 O ATOM 825 CB LEU A 53 0.103 -7.326 -1.424 1.00 0.00 C ATOM 826 CG LEU A 53 -0.399 -7.270 0.020 1.00 0.00 C ATOM 827 CD1 LEU A 53 -0.895 -8.637 0.465 1.00 0.00 C ATOM 828 CD2 LEU A 53 0.700 -6.772 0.947 1.00 0.00 C ATOM 0 H LEU A 53 -1.676 -5.757 -2.114 1.00 0.00 H new ATOM 0 HA LEU A 53 1.051 -5.397 -1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.645 -7.840 -2.028 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.007 -7.934 -1.450 1.00 0.00 H new ATOM 0 HG LEU A 53 -1.233 -6.570 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.248 -8.578 1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.713 -8.956 -0.182 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -0.080 -9.358 0.402 1.00 0.00 H new ATOM 0 HD21 LEU A 53 0.326 -6.738 1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.554 -7.448 0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 53 1.009 -5.773 0.641 1.00 0.00 H new ATOM 840 N ALA A 54 0.479 -6.859 -4.339 1.00 0.00 N ATOM 841 CA ALA A 54 1.068 -7.130 -5.644 1.00 0.00 C ATOM 842 C ALA A 54 1.548 -5.844 -6.308 1.00 0.00 C ATOM 843 O ALA A 54 2.617 -5.811 -6.916 1.00 0.00 O ATOM 844 CB ALA A 54 0.064 -7.844 -6.538 1.00 0.00 C ATOM 0 H ALA A 54 -0.469 -7.217 -4.221 1.00 0.00 H new ATOM 0 HA ALA A 54 1.933 -7.777 -5.497 1.00 0.00 H new ATOM 0 HB1 ALA A 54 0.517 -8.040 -7.510 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -0.228 -8.787 -6.076 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -0.817 -7.216 -6.669 1.00 0.00 H new ATOM 850 N GLU A 55 0.751 -4.787 -6.186 1.00 0.00 N ATOM 851 CA GLU A 55 1.096 -3.499 -6.776 1.00 0.00 C ATOM 852 C GLU A 55 2.339 -2.912 -6.113 1.00 0.00 C ATOM 853 O GLU A 55 3.232 -2.399 -6.787 1.00 0.00 O ATOM 854 CB GLU A 55 -0.074 -2.522 -6.644 1.00 0.00 C ATOM 855 CG GLU A 55 0.088 -1.262 -7.477 1.00 0.00 C ATOM 856 CD GLU A 55 0.394 -1.559 -8.932 1.00 0.00 C ATOM 857 OE1 GLU A 55 1.585 -1.724 -9.267 1.00 0.00 O ATOM 858 OE2 GLU A 55 -0.560 -1.628 -9.736 1.00 0.00 O ATOM 0 H GLU A 55 -0.137 -4.797 -5.684 1.00 0.00 H new ATOM 0 HA GLU A 55 1.309 -3.659 -7.833 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -0.993 -3.027 -6.940 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -0.187 -2.243 -5.596 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.825 -0.670 -7.415 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.890 -0.655 -7.058 1.00 0.00 H new ATOM 865 N ALA A 56 2.389 -2.992 -4.787 1.00 0.00 N ATOM 866 CA ALA A 56 3.522 -2.471 -4.033 1.00 0.00 C ATOM 867 C ALA A 56 4.798 -3.242 -4.355 1.00 0.00 C ATOM 868 O ALA A 56 5.828 -2.650 -4.678 1.00 0.00 O ATOM 869 CB ALA A 56 3.233 -2.527 -2.540 1.00 0.00 C ATOM 0 H ALA A 56 1.658 -3.413 -4.213 1.00 0.00 H new ATOM 0 HA ALA A 56 3.673 -1.432 -4.325 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.088 -2.135 -1.989 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.351 -1.926 -2.317 1.00 0.00 H new ATOM 0 HB3 ALA A 56 3.053 -3.560 -2.243 1.00 0.00 H new ATOM 875 N TYR A 57 4.722 -4.565 -4.266 1.00 0.00 N ATOM 876 CA TYR A 57 5.872 -5.417 -4.545 1.00 0.00 C ATOM 877 C TYR A 57 6.342 -5.243 -5.986 1.00 0.00 C ATOM 878 O TYR A 57 7.538 -5.133 -6.252 1.00 0.00 O ATOM 879 CB TYR A 57 5.523 -6.883 -4.284 1.00 0.00 C ATOM 880 CG TYR A 57 6.549 -7.855 -4.822 1.00 0.00 C ATOM 881 CD1 TYR A 57 7.793 -7.988 -4.218 1.00 0.00 C ATOM 882 CD2 TYR A 57 6.273 -8.642 -5.934 1.00 0.00 C ATOM 883 CE1 TYR A 57 8.733 -8.874 -4.707 1.00 0.00 C ATOM 884 CE2 TYR A 57 7.206 -9.532 -6.428 1.00 0.00 C ATOM 885 CZ TYR A 57 8.435 -9.644 -5.812 1.00 0.00 C ATOM 886 OH TYR A 57 9.369 -10.529 -6.301 1.00 0.00 O ATOM 0 H TYR A 57 3.876 -5.071 -4.003 1.00 0.00 H new ATOM 0 HA TYR A 57 6.682 -5.120 -3.879 1.00 0.00 H new ATOM 0 HB2 TYR A 57 5.417 -7.037 -3.210 1.00 0.00 H new ATOM 0 HB3 TYR A 57 4.555 -7.103 -4.734 1.00 0.00 H new ATOM 0 HD1 TYR A 57 8.029 -7.388 -3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 57 5.312 -8.556 -6.420 1.00 0.00 H new ATOM 0 HE1 TYR A 57 9.696 -8.963 -4.227 1.00 0.00 H new ATOM 0 HE2 TYR A 57 6.975 -10.137 -7.292 1.00 0.00 H new ATOM 0 HH TYR A 57 9.002 -10.994 -7.081 1.00 0.00 H new ATOM 896 N GLU A 58 5.389 -5.219 -6.913 1.00 0.00 N ATOM 897 CA GLU A 58 5.704 -5.059 -8.328 1.00 0.00 C ATOM 898 C GLU A 58 6.507 -3.783 -8.565 1.00 0.00 C ATOM 899 O GLU A 58 7.569 -3.811 -9.187 1.00 0.00 O ATOM 900 CB GLU A 58 4.420 -5.029 -9.159 1.00 0.00 C ATOM 901 CG GLU A 58 4.650 -4.687 -10.622 1.00 0.00 C ATOM 902 CD GLU A 58 3.378 -4.257 -11.327 1.00 0.00 C ATOM 903 OE1 GLU A 58 3.072 -3.047 -11.312 1.00 0.00 O ATOM 904 OE2 GLU A 58 2.689 -5.131 -11.894 1.00 0.00 O ATOM 0 H GLU A 58 4.393 -5.308 -6.710 1.00 0.00 H new ATOM 0 HA GLU A 58 6.309 -5.911 -8.638 1.00 0.00 H new ATOM 0 HB2 GLU A 58 3.932 -6.002 -9.094 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.735 -4.300 -8.727 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.388 -3.888 -10.693 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.069 -5.554 -11.133 1.00 0.00 H new ATOM 911 N VAL A 59 5.990 -2.665 -8.066 1.00 0.00 N ATOM 912 CA VAL A 59 6.658 -1.378 -8.223 1.00 0.00 C ATOM 913 C VAL A 59 8.043 -1.397 -7.588 1.00 0.00 C ATOM 914 O VAL A 59 9.055 -1.243 -8.273 1.00 0.00 O ATOM 915 CB VAL A 59 5.833 -0.238 -7.597 1.00 0.00 C ATOM 916 CG1 VAL A 59 6.639 1.052 -7.568 1.00 0.00 C ATOM 917 CG2 VAL A 59 4.529 -0.044 -8.357 1.00 0.00 C ATOM 0 H VAL A 59 5.111 -2.624 -7.550 1.00 0.00 H new ATOM 0 HA VAL A 59 6.755 -1.200 -9.294 1.00 0.00 H new ATOM 0 HB VAL A 59 5.591 -0.511 -6.570 1.00 0.00 H new ATOM 0 HG11 VAL A 59 6.039 1.846 -7.122 1.00 0.00 H new ATOM 0 HG12 VAL A 59 7.542 0.904 -6.976 1.00 0.00 H new ATOM 0 HG13 VAL A 59 6.914 1.332 -8.585 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.959 0.765 -7.901 1.00 0.00 H new ATOM 0 HG22 VAL A 59 4.747 0.206 -9.395 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.946 -0.964 -8.320 1.00 0.00 H new ATOM 927 N LEU A 60 8.082 -1.586 -6.273 1.00 0.00 N ATOM 928 CA LEU A 60 9.345 -1.626 -5.543 1.00 0.00 C ATOM 929 C LEU A 60 10.331 -2.578 -6.212 1.00 0.00 C ATOM 930 O LEU A 60 11.406 -2.168 -6.650 1.00 0.00 O ATOM 931 CB LEU A 60 9.106 -2.056 -4.095 1.00 0.00 C ATOM 932 CG LEU A 60 8.080 -1.235 -3.312 1.00 0.00 C ATOM 933 CD1 LEU A 60 7.576 -2.018 -2.109 1.00 0.00 C ATOM 934 CD2 LEU A 60 8.682 0.092 -2.872 1.00 0.00 C ATOM 0 H LEU A 60 7.254 -1.714 -5.691 1.00 0.00 H new ATOM 0 HA LEU A 60 9.773 -0.624 -5.552 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.785 -3.098 -4.095 1.00 0.00 H new ATOM 0 HB3 LEU A 60 10.057 -2.015 -3.563 1.00 0.00 H new ATOM 0 HG LEU A 60 7.233 -1.028 -3.966 1.00 0.00 H new ATOM 0 HD11 LEU A 60 6.847 -1.418 -1.564 1.00 0.00 H new ATOM 0 HD12 LEU A 60 7.106 -2.942 -2.447 1.00 0.00 H new ATOM 0 HD13 LEU A 60 8.413 -2.256 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 60 7.938 0.663 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 60 9.547 -0.094 -2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.993 0.659 -3.749 1.00 0.00 H new ATOM 946 N SER A 61 9.957 -3.851 -6.289 1.00 0.00 N ATOM 947 CA SER A 61 10.809 -4.863 -6.903 1.00 0.00 C ATOM 948 C SER A 61 11.424 -4.341 -8.198 1.00 0.00 C ATOM 949 O SER A 61 12.531 -4.728 -8.572 1.00 0.00 O ATOM 950 CB SER A 61 10.006 -6.135 -7.183 1.00 0.00 C ATOM 951 OG SER A 61 9.098 -5.940 -8.254 1.00 0.00 O ATOM 0 H SER A 61 9.069 -4.206 -5.934 1.00 0.00 H new ATOM 0 HA SER A 61 11.614 -5.096 -6.206 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.686 -6.953 -7.423 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.459 -6.428 -6.287 1.00 0.00 H new ATOM 0 HG SER A 61 8.250 -5.593 -7.905 1.00 0.00 H new ATOM 957 N ASP A 62 10.698 -3.460 -8.878 1.00 0.00 N ATOM 958 CA ASP A 62 11.172 -2.883 -10.131 1.00 0.00 C ATOM 959 C ASP A 62 11.948 -1.594 -9.876 1.00 0.00 C ATOM 960 O ASP A 62 11.371 -0.578 -9.492 1.00 0.00 O ATOM 961 CB ASP A 62 9.995 -2.608 -11.067 1.00 0.00 C ATOM 962 CG ASP A 62 10.391 -2.674 -12.529 1.00 0.00 C ATOM 963 OD1 ASP A 62 11.536 -2.294 -12.851 1.00 0.00 O ATOM 964 OD2 ASP A 62 9.555 -3.105 -13.352 1.00 0.00 O ATOM 0 H ASP A 62 9.779 -3.130 -8.583 1.00 0.00 H new ATOM 0 HA ASP A 62 11.842 -3.601 -10.604 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.204 -3.333 -10.875 1.00 0.00 H new ATOM 0 HB3 ASP A 62 9.584 -1.622 -10.849 1.00 0.00 H new ATOM 969 N GLU A 63 13.258 -1.646 -10.093 1.00 0.00 N ATOM 970 CA GLU A 63 14.113 -0.483 -9.886 1.00 0.00 C ATOM 971 C GLU A 63 13.556 0.738 -10.613 1.00 0.00 C ATOM 972 O GLU A 63 13.734 1.873 -10.171 1.00 0.00 O ATOM 973 CB GLU A 63 15.535 -0.774 -10.369 1.00 0.00 C ATOM 974 CG GLU A 63 15.613 -1.151 -11.839 1.00 0.00 C ATOM 975 CD GLU A 63 16.824 -2.007 -12.158 1.00 0.00 C ATOM 976 OE1 GLU A 63 17.156 -2.893 -11.343 1.00 0.00 O ATOM 977 OE2 GLU A 63 17.438 -1.790 -13.223 1.00 0.00 O ATOM 0 H GLU A 63 13.750 -2.480 -10.412 1.00 0.00 H new ATOM 0 HA GLU A 63 14.138 -0.268 -8.818 1.00 0.00 H new ATOM 0 HB2 GLU A 63 16.156 0.105 -10.194 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.954 -1.584 -9.772 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.708 -1.689 -12.121 1.00 0.00 H new ATOM 0 HG3 GLU A 63 15.645 -0.243 -12.442 1.00 0.00 H new ATOM 984 N VAL A 64 12.883 0.496 -11.733 1.00 0.00 N ATOM 985 CA VAL A 64 12.299 1.573 -12.523 1.00 0.00 C ATOM 986 C VAL A 64 11.063 2.148 -11.841 1.00 0.00 C ATOM 987 O VAL A 64 11.028 3.326 -11.484 1.00 0.00 O ATOM 988 CB VAL A 64 11.915 1.091 -13.934 1.00 0.00 C ATOM 989 CG1 VAL A 64 11.245 2.209 -14.717 1.00 0.00 C ATOM 990 CG2 VAL A 64 13.141 0.573 -14.672 1.00 0.00 C ATOM 0 H VAL A 64 12.729 -0.437 -12.114 1.00 0.00 H new ATOM 0 HA VAL A 64 13.059 2.350 -12.607 1.00 0.00 H new ATOM 0 HB VAL A 64 11.203 0.271 -13.837 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.981 1.849 -15.711 1.00 0.00 H new ATOM 0 HG12 VAL A 64 10.343 2.528 -14.195 1.00 0.00 H new ATOM 0 HG13 VAL A 64 11.930 3.052 -14.806 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.851 0.236 -15.667 1.00 0.00 H new ATOM 0 HG22 VAL A 64 13.878 1.372 -14.759 1.00 0.00 H new ATOM 0 HG23 VAL A 64 13.573 -0.261 -14.119 1.00 0.00 H new ATOM 1000 N LYS A 65 10.049 1.308 -11.660 1.00 0.00 N ATOM 1001 CA LYS A 65 8.810 1.731 -11.019 1.00 0.00 C ATOM 1002 C LYS A 65 9.094 2.422 -9.689 1.00 0.00 C ATOM 1003 O LYS A 65 8.573 3.504 -9.417 1.00 0.00 O ATOM 1004 CB LYS A 65 7.892 0.527 -10.794 1.00 0.00 C ATOM 1005 CG LYS A 65 7.660 -0.303 -12.045 1.00 0.00 C ATOM 1006 CD LYS A 65 6.676 -1.432 -11.790 1.00 0.00 C ATOM 1007 CE LYS A 65 6.319 -2.161 -13.077 1.00 0.00 C ATOM 1008 NZ LYS A 65 5.577 -1.283 -14.023 1.00 0.00 N ATOM 0 H LYS A 65 10.061 0.330 -11.949 1.00 0.00 H new ATOM 0 HA LYS A 65 8.313 2.442 -11.679 1.00 0.00 H new ATOM 0 HB2 LYS A 65 8.324 -0.109 -10.021 1.00 0.00 H new ATOM 0 HB3 LYS A 65 6.931 0.878 -10.418 1.00 0.00 H new ATOM 0 HG2 LYS A 65 7.282 0.337 -12.843 1.00 0.00 H new ATOM 0 HG3 LYS A 65 8.608 -0.716 -12.390 1.00 0.00 H new ATOM 0 HD2 LYS A 65 7.106 -2.137 -11.078 1.00 0.00 H new ATOM 0 HD3 LYS A 65 5.771 -1.031 -11.334 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.230 -2.522 -13.555 1.00 0.00 H new ATOM 0 HE3 LYS A 65 5.713 -3.036 -12.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 5.106 -1.868 -14.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 4.864 -0.735 -13.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 6.242 -0.632 -14.487 1.00 0.00 H new ATOM 1022 N ARG A 66 9.925 1.791 -8.865 1.00 0.00 N ATOM 1023 CA ARG A 66 10.278 2.346 -7.564 1.00 0.00 C ATOM 1024 C ARG A 66 10.804 3.772 -7.706 1.00 0.00 C ATOM 1025 O ARG A 66 10.362 4.681 -7.003 1.00 0.00 O ATOM 1026 CB ARG A 66 11.328 1.469 -6.880 1.00 0.00 C ATOM 1027 CG ARG A 66 11.406 1.674 -5.376 1.00 0.00 C ATOM 1028 CD ARG A 66 12.609 0.961 -4.778 1.00 0.00 C ATOM 1029 NE ARG A 66 12.404 0.626 -3.371 1.00 0.00 N ATOM 1030 CZ ARG A 66 13.222 -0.155 -2.675 1.00 0.00 C ATOM 1031 NH1 ARG A 66 14.296 -0.678 -3.252 1.00 0.00 N ATOM 1032 NH2 ARG A 66 12.968 -0.413 -1.398 1.00 0.00 N ATOM 0 H ARG A 66 10.366 0.896 -9.076 1.00 0.00 H new ATOM 0 HA ARG A 66 9.378 2.369 -6.950 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.104 0.422 -7.084 1.00 0.00 H new ATOM 0 HB3 ARG A 66 12.304 1.677 -7.318 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.467 2.740 -5.156 1.00 0.00 H new ATOM 0 HG3 ARG A 66 10.493 1.304 -4.909 1.00 0.00 H new ATOM 0 HD2 ARG A 66 12.808 0.050 -5.342 1.00 0.00 H new ATOM 0 HD3 ARG A 66 13.491 1.594 -4.875 1.00 0.00 H new ATOM 0 HE ARG A 66 11.588 1.013 -2.897 1.00 0.00 H new ATOM 0 HH11 ARG A 66 14.495 -0.481 -4.233 1.00 0.00 H new ATOM 0 HH12 ARG A 66 14.923 -1.278 -2.715 1.00 0.00 H new ATOM 0 HH21 ARG A 66 12.144 -0.011 -0.951 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.597 -1.013 -0.864 1.00 0.00 H new ATOM 1046 N LYS A 67 11.751 3.959 -8.619 1.00 0.00 N ATOM 1047 CA LYS A 67 12.338 5.273 -8.854 1.00 0.00 C ATOM 1048 C LYS A 67 11.256 6.307 -9.150 1.00 0.00 C ATOM 1049 O LYS A 67 11.234 7.383 -8.553 1.00 0.00 O ATOM 1050 CB LYS A 67 13.330 5.210 -10.018 1.00 0.00 C ATOM 1051 CG LYS A 67 14.184 6.458 -10.157 1.00 0.00 C ATOM 1052 CD LYS A 67 15.170 6.333 -11.306 1.00 0.00 C ATOM 1053 CE LYS A 67 16.328 7.308 -11.155 1.00 0.00 C ATOM 1054 NZ LYS A 67 17.446 6.990 -12.086 1.00 0.00 N ATOM 0 H LYS A 67 12.128 3.217 -9.208 1.00 0.00 H new ATOM 0 HA LYS A 67 12.867 5.575 -7.950 1.00 0.00 H new ATOM 0 HB2 LYS A 67 13.982 4.347 -9.883 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.780 5.051 -10.945 1.00 0.00 H new ATOM 0 HG2 LYS A 67 13.542 7.323 -10.320 1.00 0.00 H new ATOM 0 HG3 LYS A 67 14.727 6.634 -9.228 1.00 0.00 H new ATOM 0 HD2 LYS A 67 15.554 5.314 -11.348 1.00 0.00 H new ATOM 0 HD3 LYS A 67 14.657 6.519 -12.249 1.00 0.00 H new ATOM 0 HE2 LYS A 67 15.976 8.322 -11.344 1.00 0.00 H new ATOM 0 HE3 LYS A 67 16.692 7.283 -10.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 18.215 7.677 -11.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 17.799 6.032 -11.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 17.105 7.039 -13.067 1.00 0.00 H new ATOM 1068 N GLN A 68 10.360 5.973 -10.073 1.00 0.00 N ATOM 1069 CA GLN A 68 9.276 6.873 -10.447 1.00 0.00 C ATOM 1070 C GLN A 68 8.384 7.177 -9.247 1.00 0.00 C ATOM 1071 O GLN A 68 7.975 8.320 -9.040 1.00 0.00 O ATOM 1072 CB GLN A 68 8.443 6.262 -11.574 1.00 0.00 C ATOM 1073 CG GLN A 68 9.242 5.977 -12.836 1.00 0.00 C ATOM 1074 CD GLN A 68 8.368 5.534 -13.993 1.00 0.00 C ATOM 1075 OE1 GLN A 68 7.375 6.184 -14.320 1.00 0.00 O ATOM 1076 NE2 GLN A 68 8.735 4.423 -14.620 1.00 0.00 N ATOM 0 H GLN A 68 10.364 5.085 -10.576 1.00 0.00 H new ATOM 0 HA GLN A 68 9.717 7.807 -10.796 1.00 0.00 H new ATOM 0 HB2 GLN A 68 7.994 5.334 -11.221 1.00 0.00 H new ATOM 0 HB3 GLN A 68 7.624 6.939 -11.818 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.792 6.873 -13.123 1.00 0.00 H new ATOM 0 HG3 GLN A 68 9.981 5.203 -12.627 1.00 0.00 H new ATOM 0 HE21 GLN A 68 9.566 3.916 -14.315 1.00 0.00 H new ATOM 0 HE22 GLN A 68 8.186 4.076 -15.407 1.00 0.00 H new ATOM 1085 N TYR A 69 8.087 6.149 -8.461 1.00 0.00 N ATOM 1086 CA TYR A 69 7.241 6.306 -7.284 1.00 0.00 C ATOM 1087 C TYR A 69 7.975 7.066 -6.183 1.00 0.00 C ATOM 1088 O TYR A 69 7.353 7.697 -5.329 1.00 0.00 O ATOM 1089 CB TYR A 69 6.796 4.938 -6.764 1.00 0.00 C ATOM 1090 CG TYR A 69 6.472 4.927 -5.287 1.00 0.00 C ATOM 1091 CD1 TYR A 69 5.510 5.781 -4.761 1.00 0.00 C ATOM 1092 CD2 TYR A 69 7.127 4.063 -4.419 1.00 0.00 C ATOM 1093 CE1 TYR A 69 5.211 5.775 -3.412 1.00 0.00 C ATOM 1094 CE2 TYR A 69 6.833 4.049 -3.069 1.00 0.00 C ATOM 1095 CZ TYR A 69 5.876 4.908 -2.570 1.00 0.00 C ATOM 1096 OH TYR A 69 5.580 4.898 -1.226 1.00 0.00 O ATOM 0 H TYR A 69 8.420 5.197 -8.617 1.00 0.00 H new ATOM 0 HA TYR A 69 6.362 6.881 -7.574 1.00 0.00 H new ATOM 0 HB2 TYR A 69 5.917 4.615 -7.322 1.00 0.00 H new ATOM 0 HB3 TYR A 69 7.584 4.211 -6.960 1.00 0.00 H new ATOM 0 HD1 TYR A 69 4.987 6.461 -5.418 1.00 0.00 H new ATOM 0 HD2 TYR A 69 7.879 3.391 -4.806 1.00 0.00 H new ATOM 0 HE1 TYR A 69 4.461 6.445 -3.019 1.00 0.00 H new ATOM 0 HE2 TYR A 69 7.350 3.369 -2.408 1.00 0.00 H new ATOM 0 HH TYR A 69 6.355 4.573 -0.723 1.00 0.00 H new ATOM 1106 N ASP A 70 9.302 7.001 -6.212 1.00 0.00 N ATOM 1107 CA ASP A 70 10.122 7.684 -5.219 1.00 0.00 C ATOM 1108 C ASP A 70 10.152 9.187 -5.479 1.00 0.00 C ATOM 1109 O ASP A 70 10.238 9.987 -4.548 1.00 0.00 O ATOM 1110 CB ASP A 70 11.546 7.124 -5.230 1.00 0.00 C ATOM 1111 CG ASP A 70 11.696 5.909 -4.337 1.00 0.00 C ATOM 1112 OD1 ASP A 70 11.310 5.991 -3.152 1.00 0.00 O ATOM 1113 OD2 ASP A 70 12.200 4.875 -4.823 1.00 0.00 O ATOM 0 H ASP A 70 9.832 6.482 -6.912 1.00 0.00 H new ATOM 0 HA ASP A 70 9.679 7.512 -4.238 1.00 0.00 H new ATOM 0 HB2 ASP A 70 11.821 6.858 -6.251 1.00 0.00 H new ATOM 0 HB3 ASP A 70 12.241 7.899 -4.905 1.00 0.00 H new