USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc= -0.982 X(o=-0.98,f=-1.3) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 2.06 (180deg=2.01) USER MOD Single : A 17 THR OG1 : rot -68:sc= 1.19 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0514 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 149:sc= -0.807 (180deg=-3.81!) USER MOD Single : A 32 ASN : amide:sc= -0.443 X(o=-0.44,f=-0.44) USER MOD Single : A 39 MET CE :methyl -128:sc= -1.05 (180deg=-2.57) USER MOD Single : A 43 ASN : amide:sc= -1.75 K(o=-1.8,f=-8!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.019 K(o=0.019,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -7.653 -5.108 -7.936 1.00 0.00 N ATOM 33 CA ARG A 3 -8.139 -5.482 -6.604 1.00 0.00 C ATOM 34 C ARG A 3 -7.552 -4.568 -5.548 1.00 0.00 C ATOM 35 O ARG A 3 -7.000 -3.509 -5.860 1.00 0.00 O ATOM 36 CB ARG A 3 -7.968 -6.993 -6.355 1.00 0.00 C ATOM 37 CG ARG A 3 -6.552 -7.588 -6.322 1.00 0.00 C ATOM 38 CD ARG A 3 -5.784 -7.505 -4.994 1.00 0.00 C ATOM 39 NE ARG A 3 -6.442 -8.247 -3.903 1.00 0.00 N ATOM 40 CZ ARG A 3 -6.399 -9.570 -3.712 1.00 0.00 C ATOM 41 NH1 ARG A 3 -5.735 -10.365 -4.540 1.00 0.00 N ATOM 42 NH2 ARG A 3 -7.050 -10.113 -2.690 1.00 0.00 N ATOM 0 HA ARG A 3 -9.215 -5.323 -6.540 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.445 -7.225 -5.403 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.528 -7.519 -7.128 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.620 -8.638 -6.607 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.958 -7.088 -7.087 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.777 -7.897 -5.137 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.681 -6.459 -4.705 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.980 -7.700 -3.231 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.244 -9.970 -5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.716 -11.371 -4.375 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.582 -9.521 -2.052 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.018 -11.122 -2.543 1.00 0.00 H new ATOM 56 N ARG A 4 -7.731 -4.908 -4.278 1.00 0.00 N ATOM 57 CA ARG A 4 -7.230 -4.124 -3.161 1.00 0.00 C ATOM 58 C ARG A 4 -6.525 -5.023 -2.157 1.00 0.00 C ATOM 59 O ARG A 4 -6.897 -6.193 -2.056 1.00 0.00 O ATOM 60 CB ARG A 4 -8.425 -3.368 -2.570 1.00 0.00 C ATOM 61 CG ARG A 4 -9.152 -2.559 -3.647 1.00 0.00 C ATOM 62 CD ARG A 4 -10.046 -1.503 -3.041 1.00 0.00 C ATOM 63 NE ARG A 4 -11.256 -2.050 -2.425 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.136 -1.388 -1.670 1.00 0.00 C ATOM 65 NH1 ARG A 4 -11.818 -0.222 -1.114 1.00 0.00 N ATOM 66 NH2 ARG A 4 -13.331 -1.933 -1.498 1.00 0.00 N ATOM 0 H ARG A 4 -8.235 -5.748 -3.993 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.479 -3.400 -3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.117 -4.075 -2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.082 -2.701 -1.779 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.421 -2.085 -4.302 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.748 -3.229 -4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.483 -0.949 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.331 -0.791 -3.815 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.446 -3.038 -2.589 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.891 0.178 -1.262 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.501 0.272 -0.540 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.551 -2.828 -1.936 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.031 -1.458 -0.928 1.00 0.00 H new ATOM 80 N VAL A 5 -5.541 -4.490 -1.432 1.00 0.00 N ATOM 81 CA VAL A 5 -4.815 -5.194 -0.373 1.00 0.00 C ATOM 82 C VAL A 5 -4.942 -4.383 0.926 1.00 0.00 C ATOM 83 O VAL A 5 -5.440 -3.252 0.892 1.00 0.00 O ATOM 84 CB VAL A 5 -3.340 -5.475 -0.734 1.00 0.00 C ATOM 85 CG1 VAL A 5 -3.244 -6.369 -1.977 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.539 -4.182 -0.937 1.00 0.00 C ATOM 0 H VAL A 5 -5.218 -3.532 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.264 -6.178 -0.240 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.898 -6.002 0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.196 -6.553 -2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.745 -7.317 -1.783 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.723 -5.872 -2.820 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.508 -4.429 -1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.982 -3.603 -1.747 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.557 -3.595 -0.019 1.00 0.00 H new ATOM 96 N ARG A 6 -4.515 -4.908 2.080 1.00 0.00 N ATOM 97 CA ARG A 6 -4.791 -4.271 3.371 1.00 0.00 C ATOM 98 C ARG A 6 -3.627 -4.431 4.339 1.00 0.00 C ATOM 99 O ARG A 6 -3.241 -5.561 4.600 1.00 0.00 O ATOM 100 CB ARG A 6 -6.078 -4.904 3.902 1.00 0.00 C ATOM 101 CG ARG A 6 -6.585 -4.253 5.183 1.00 0.00 C ATOM 102 CD ARG A 6 -8.035 -4.707 5.439 1.00 0.00 C ATOM 103 NE ARG A 6 -8.999 -3.621 5.197 1.00 0.00 N ATOM 104 CZ ARG A 6 -9.087 -2.513 5.944 1.00 0.00 C ATOM 105 NH1 ARG A 6 -8.361 -2.386 7.054 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.884 -1.520 5.581 1.00 0.00 N ATOM 0 H ARG A 6 -3.977 -5.772 2.145 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.917 -3.194 3.255 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.851 -4.835 3.137 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.905 -5.964 4.085 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.950 -4.532 6.024 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.541 -3.167 5.096 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.270 -5.553 4.793 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.131 -5.055 6.467 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.641 -3.719 4.410 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.732 -3.136 7.341 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.434 -1.539 7.617 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.437 -1.596 4.727 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.945 -0.679 6.155 1.00 0.00 H new ATOM 120 N ALA A 7 -3.067 -3.336 4.858 1.00 0.00 N ATOM 121 CA ALA A 7 -1.957 -3.373 5.800 1.00 0.00 C ATOM 122 C ALA A 7 -2.379 -4.083 7.069 1.00 0.00 C ATOM 123 O ALA A 7 -3.439 -3.785 7.629 1.00 0.00 O ATOM 124 CB ALA A 7 -1.508 -1.955 6.170 1.00 0.00 C ATOM 0 H ALA A 7 -3.378 -2.391 4.631 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.133 -3.904 5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.678 -2.008 6.875 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.188 -1.429 5.271 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.339 -1.418 6.628 1.00 0.00 H new ATOM 130 N ILE A 8 -1.486 -4.924 7.576 1.00 0.00 N ATOM 131 CA ILE A 8 -1.618 -5.531 8.891 1.00 0.00 C ATOM 132 C ILE A 8 -0.444 -5.154 9.802 1.00 0.00 C ATOM 133 O ILE A 8 -0.431 -5.581 10.954 1.00 0.00 O ATOM 134 CB ILE A 8 -1.975 -7.035 8.815 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.848 -7.974 8.362 1.00 0.00 C ATOM 136 CG2 ILE A 8 -3.254 -7.232 7.988 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.633 -8.114 6.852 1.00 0.00 C ATOM 0 H ILE A 8 -0.641 -5.206 7.079 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.487 -5.102 9.390 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.149 -7.340 9.847 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.084 -7.626 8.807 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.046 -8.965 8.771 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.497 -8.294 7.941 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.077 -6.692 8.457 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.097 -6.850 6.979 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.190 -8.804 6.664 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.542 -8.499 6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.394 -7.139 6.427 1.00 0.00 H new ATOM 149 N LEU A 9 0.465 -4.274 9.364 1.00 0.00 N ATOM 150 CA LEU A 9 1.471 -3.601 10.192 1.00 0.00 C ATOM 151 C LEU A 9 1.736 -2.208 9.613 1.00 0.00 C ATOM 152 O LEU A 9 1.517 -1.998 8.416 1.00 0.00 O ATOM 153 CB LEU A 9 2.787 -4.401 10.198 1.00 0.00 C ATOM 154 CG LEU A 9 2.797 -5.677 11.063 1.00 0.00 C ATOM 155 CD1 LEU A 9 4.119 -6.417 10.862 1.00 0.00 C ATOM 156 CD2 LEU A 9 2.645 -5.355 12.554 1.00 0.00 C ATOM 0 H LEU A 9 0.521 -4.001 8.383 1.00 0.00 H new ATOM 0 HA LEU A 9 1.099 -3.526 11.214 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.025 -4.680 9.171 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.586 -3.745 10.543 1.00 0.00 H new ATOM 0 HG LEU A 9 1.953 -6.292 10.752 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.127 -7.320 11.473 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.228 -6.689 9.812 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.946 -5.771 11.157 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.657 -6.281 13.129 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.469 -4.718 12.875 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.700 -4.837 12.720 1.00 0.00 H new ATOM 168 N PRO A 10 2.196 -1.256 10.442 1.00 0.00 N ATOM 169 CA PRO A 10 2.591 0.072 10.002 1.00 0.00 C ATOM 170 C PRO A 10 3.971 0.024 9.352 1.00 0.00 C ATOM 171 O PRO A 10 4.792 -0.855 9.634 1.00 0.00 O ATOM 172 CB PRO A 10 2.613 0.904 11.288 1.00 0.00 C ATOM 173 CG PRO A 10 3.100 -0.103 12.327 1.00 0.00 C ATOM 174 CD PRO A 10 2.494 -1.419 11.860 1.00 0.00 C ATOM 0 HA PRO A 10 1.917 0.491 9.255 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.284 1.759 11.206 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.626 1.296 11.534 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.188 -0.152 12.359 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.763 0.160 13.330 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.189 -2.244 12.018 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.590 -1.651 12.423 1.00 0.00 H new ATOM 182 N TYR A 11 4.251 1.017 8.517 1.00 0.00 N ATOM 183 CA TYR A 11 5.525 1.167 7.841 1.00 0.00 C ATOM 184 C TYR A 11 5.832 2.656 7.688 1.00 0.00 C ATOM 185 O TYR A 11 5.066 3.511 8.158 1.00 0.00 O ATOM 186 CB TYR A 11 5.466 0.419 6.502 1.00 0.00 C ATOM 187 CG TYR A 11 6.819 0.189 5.857 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.820 -0.542 6.525 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.094 0.754 4.603 1.00 0.00 C ATOM 190 CE1 TYR A 11 9.091 -0.687 5.941 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.375 0.661 4.038 1.00 0.00 C ATOM 192 CZ TYR A 11 9.383 -0.052 4.713 1.00 0.00 C ATOM 193 OH TYR A 11 10.646 -0.083 4.215 1.00 0.00 O ATOM 0 H TYR A 11 3.583 1.753 8.289 1.00 0.00 H new ATOM 0 HA TYR A 11 6.340 0.730 8.417 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.982 -0.545 6.659 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.838 0.982 5.812 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.612 -0.991 7.485 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.310 1.267 4.066 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.845 -1.285 6.432 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.586 1.134 3.090 1.00 0.00 H new ATOM 0 HH TYR A 11 10.674 0.400 3.363 1.00 0.00 H new ATOM 203 N THR A 12 6.967 2.985 7.073 1.00 0.00 N ATOM 204 CA THR A 12 7.411 4.357 6.962 1.00 0.00 C ATOM 205 C THR A 12 8.138 4.488 5.625 1.00 0.00 C ATOM 206 O THR A 12 8.959 3.640 5.268 1.00 0.00 O ATOM 207 CB THR A 12 8.238 4.680 8.214 1.00 0.00 C ATOM 208 OG1 THR A 12 8.220 6.055 8.517 1.00 0.00 O ATOM 209 CG2 THR A 12 9.700 4.268 8.106 1.00 0.00 C ATOM 0 H THR A 12 7.595 2.306 6.643 1.00 0.00 H new ATOM 0 HA THR A 12 6.610 5.096 6.943 1.00 0.00 H new ATOM 0 HB THR A 12 7.759 4.099 9.002 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.756 6.220 9.321 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.220 4.528 9.028 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.764 3.192 7.944 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.164 4.789 7.268 1.00 0.00 H new ATOM 217 N LYS A 13 7.824 5.537 4.869 1.00 0.00 N ATOM 218 CA LYS A 13 8.473 5.776 3.587 1.00 0.00 C ATOM 219 C LYS A 13 9.929 6.176 3.776 1.00 0.00 C ATOM 220 O LYS A 13 10.239 6.923 4.709 1.00 0.00 O ATOM 221 CB LYS A 13 7.714 6.799 2.735 1.00 0.00 C ATOM 222 CG LYS A 13 7.711 8.255 3.222 1.00 0.00 C ATOM 223 CD LYS A 13 7.144 9.201 2.152 1.00 0.00 C ATOM 224 CE LYS A 13 8.153 9.421 1.007 1.00 0.00 C ATOM 225 NZ LYS A 13 7.564 10.145 -0.140 1.00 0.00 N ATOM 0 H LYS A 13 7.124 6.234 5.124 1.00 0.00 H new ATOM 0 HA LYS A 13 8.453 4.835 3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.135 6.780 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.679 6.468 2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.117 8.335 4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.727 8.558 3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.219 8.786 1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.892 10.159 2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.009 9.981 1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.528 8.455 0.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.251 10.177 -0.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.704 9.653 -0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.322 11.114 0.149 1.00 0.00 H new ATOM 239 N VAL A 14 10.808 5.757 2.875 1.00 0.00 N ATOM 240 CA VAL A 14 12.152 6.318 2.769 1.00 0.00 C ATOM 241 C VAL A 14 12.024 7.799 2.345 1.00 0.00 C ATOM 242 O VAL A 14 11.178 8.128 1.504 1.00 0.00 O ATOM 243 CB VAL A 14 12.949 5.469 1.757 1.00 0.00 C ATOM 244 CG1 VAL A 14 14.373 5.986 1.518 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.069 4.000 2.197 1.00 0.00 C ATOM 0 H VAL A 14 10.612 5.020 2.198 1.00 0.00 H new ATOM 0 HA VAL A 14 12.690 6.292 3.717 1.00 0.00 H new ATOM 0 HB VAL A 14 12.374 5.548 0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.877 5.343 0.796 1.00 0.00 H new ATOM 0 HG12 VAL A 14 14.330 7.004 1.130 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.925 5.979 2.458 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.638 3.443 1.453 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.581 3.949 3.158 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.074 3.566 2.292 1.00 0.00 H new ATOM 255 N PRO A 15 12.835 8.712 2.904 1.00 0.00 N ATOM 256 CA PRO A 15 12.875 10.106 2.480 1.00 0.00 C ATOM 257 C PRO A 15 13.456 10.220 1.074 1.00 0.00 C ATOM 258 O PRO A 15 14.419 9.532 0.739 1.00 0.00 O ATOM 259 CB PRO A 15 13.771 10.828 3.489 1.00 0.00 C ATOM 260 CG PRO A 15 14.637 9.708 4.073 1.00 0.00 C ATOM 261 CD PRO A 15 13.755 8.479 4.002 1.00 0.00 C ATOM 0 HA PRO A 15 11.876 10.542 2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 15 14.379 11.594 3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 15 13.184 11.325 4.262 1.00 0.00 H new ATOM 0 HG2 PRO A 15 15.554 9.574 3.499 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.932 9.927 5.099 1.00 0.00 H new ATOM 0 HD2 PRO A 15 14.349 7.581 3.830 1.00 0.00 H new ATOM 0 HD3 PRO A 15 13.216 8.330 4.938 1.00 0.00 H new ATOM 269 N ASP A 16 12.957 11.182 0.303 1.00 0.00 N ATOM 270 CA ASP A 16 13.333 11.446 -1.085 1.00 0.00 C ATOM 271 C ASP A 16 12.977 10.285 -2.020 1.00 0.00 C ATOM 272 O ASP A 16 13.729 9.939 -2.933 1.00 0.00 O ATOM 273 CB ASP A 16 14.793 11.905 -1.200 1.00 0.00 C ATOM 274 CG ASP A 16 15.091 12.463 -2.591 1.00 0.00 C ATOM 275 OD1 ASP A 16 14.300 13.308 -3.072 1.00 0.00 O ATOM 276 OD2 ASP A 16 16.068 12.000 -3.223 1.00 0.00 O ATOM 0 H ASP A 16 12.246 11.830 0.644 1.00 0.00 H new ATOM 0 HA ASP A 16 12.728 12.284 -1.431 1.00 0.00 H new ATOM 0 HB2 ASP A 16 14.997 12.668 -0.448 1.00 0.00 H new ATOM 0 HB3 ASP A 16 15.458 11.067 -0.992 1.00 0.00 H new ATOM 281 N THR A 17 11.818 9.664 -1.799 1.00 0.00 N ATOM 282 CA THR A 17 11.308 8.597 -2.648 1.00 0.00 C ATOM 283 C THR A 17 9.841 8.849 -2.999 1.00 0.00 C ATOM 284 O THR A 17 9.183 9.733 -2.434 1.00 0.00 O ATOM 285 CB THR A 17 11.516 7.225 -1.980 1.00 0.00 C ATOM 286 OG1 THR A 17 10.629 7.078 -0.893 1.00 0.00 O ATOM 287 CG2 THR A 17 12.951 6.999 -1.502 1.00 0.00 C ATOM 0 H THR A 17 11.204 9.893 -1.017 1.00 0.00 H new ATOM 0 HA THR A 17 11.870 8.589 -3.582 1.00 0.00 H new ATOM 0 HB THR A 17 11.311 6.474 -2.743 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.880 7.701 -0.180 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.030 6.014 -1.041 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.631 7.058 -2.352 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.216 7.764 -0.772 1.00 0.00 H new ATOM 295 N ASP A 18 9.328 8.036 -3.915 1.00 0.00 N ATOM 296 CA ASP A 18 7.954 8.034 -4.406 1.00 0.00 C ATOM 297 C ASP A 18 7.012 7.317 -3.427 1.00 0.00 C ATOM 298 O ASP A 18 5.797 7.322 -3.615 1.00 0.00 O ATOM 299 CB ASP A 18 7.912 7.311 -5.763 1.00 0.00 C ATOM 300 CG ASP A 18 8.896 7.873 -6.787 1.00 0.00 C ATOM 301 OD1 ASP A 18 10.123 7.628 -6.664 1.00 0.00 O ATOM 302 OD2 ASP A 18 8.474 8.517 -7.767 1.00 0.00 O ATOM 0 H ASP A 18 9.895 7.316 -4.363 1.00 0.00 H new ATOM 0 HA ASP A 18 7.621 9.067 -4.507 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.126 6.253 -5.608 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.902 7.376 -6.168 1.00 0.00 H new ATOM 307 N GLU A 19 7.557 6.668 -2.394 1.00 0.00 N ATOM 308 CA GLU A 19 6.830 5.890 -1.395 1.00 0.00 C ATOM 309 C GLU A 19 5.842 6.761 -0.595 1.00 0.00 C ATOM 310 O GLU A 19 5.920 7.991 -0.622 1.00 0.00 O ATOM 311 CB GLU A 19 7.855 5.256 -0.450 1.00 0.00 C ATOM 312 CG GLU A 19 8.762 4.154 -1.019 1.00 0.00 C ATOM 313 CD GLU A 19 9.812 3.730 0.027 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.436 3.658 1.226 1.00 0.00 O ATOM 315 OE2 GLU A 19 10.978 3.457 -0.350 1.00 0.00 O ATOM 0 H GLU A 19 8.563 6.673 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 19 6.241 5.125 -1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.494 6.051 -0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.315 4.841 0.401 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.160 3.293 -1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.260 4.513 -1.919 1.00 0.00 H new ATOM 322 N ILE A 20 4.944 6.136 0.172 1.00 0.00 N ATOM 323 CA ILE A 20 4.001 6.782 1.093 1.00 0.00 C ATOM 324 C ILE A 20 4.003 6.013 2.416 1.00 0.00 C ATOM 325 O ILE A 20 4.017 4.783 2.398 1.00 0.00 O ATOM 326 CB ILE A 20 2.586 6.875 0.475 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.141 5.584 -0.253 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.544 8.081 -0.470 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.653 5.551 -0.617 1.00 0.00 C ATOM 0 H ILE A 20 4.849 5.120 0.169 1.00 0.00 H new ATOM 0 HA ILE A 20 4.316 7.808 1.282 1.00 0.00 H new ATOM 0 HB ILE A 20 1.874 7.003 1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.729 5.472 -1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.368 4.726 0.380 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.552 8.161 -0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.765 8.990 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.285 7.951 -1.258 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.423 4.614 -1.124 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.055 5.629 0.291 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.421 6.387 -1.277 1.00 0.00 H new ATOM 341 N SER A 21 4.020 6.706 3.558 1.00 0.00 N ATOM 342 CA SER A 21 4.049 6.136 4.907 1.00 0.00 C ATOM 343 C SER A 21 2.627 5.934 5.423 1.00 0.00 C ATOM 344 O SER A 21 1.912 6.930 5.533 1.00 0.00 O ATOM 345 CB SER A 21 4.816 7.064 5.861 1.00 0.00 C ATOM 346 OG SER A 21 4.826 8.418 5.449 1.00 0.00 O ATOM 0 H SER A 21 4.014 7.726 3.567 1.00 0.00 H new ATOM 0 HA SER A 21 4.556 5.172 4.864 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.371 6.998 6.854 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.844 6.712 5.948 1.00 0.00 H new ATOM 0 HG SER A 21 5.327 8.954 6.098 1.00 0.00 H new ATOM 352 N PHE A 22 2.227 4.712 5.807 1.00 0.00 N ATOM 353 CA PHE A 22 0.899 4.506 6.434 1.00 0.00 C ATOM 354 C PHE A 22 0.889 3.383 7.477 1.00 0.00 C ATOM 355 O PHE A 22 1.873 2.648 7.631 1.00 0.00 O ATOM 356 CB PHE A 22 -0.234 4.368 5.388 1.00 0.00 C ATOM 357 CG PHE A 22 -0.608 5.700 4.755 1.00 0.00 C ATOM 358 CD1 PHE A 22 -1.078 6.748 5.574 1.00 0.00 C ATOM 359 CD2 PHE A 22 -0.358 5.951 3.392 1.00 0.00 C ATOM 360 CE1 PHE A 22 -1.201 8.047 5.053 1.00 0.00 C ATOM 361 CE2 PHE A 22 -0.547 7.238 2.860 1.00 0.00 C ATOM 362 CZ PHE A 22 -0.954 8.289 3.694 1.00 0.00 C ATOM 0 H PHE A 22 2.785 3.865 5.701 1.00 0.00 H new ATOM 0 HA PHE A 22 0.689 5.418 6.992 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.079 3.674 4.608 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.114 3.936 5.865 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.343 6.552 6.602 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.019 5.150 2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.487 8.862 5.701 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.379 7.418 1.808 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.077 9.283 3.290 1.00 0.00 H new ATOM 372 N LEU A 23 -0.216 3.259 8.227 1.00 0.00 N ATOM 373 CA LEU A 23 -0.283 2.478 9.465 1.00 0.00 C ATOM 374 C LEU A 23 -0.733 1.031 9.202 1.00 0.00 C ATOM 375 O LEU A 23 -0.934 0.613 8.061 1.00 0.00 O ATOM 376 CB LEU A 23 -1.216 3.158 10.498 1.00 0.00 C ATOM 377 CG LEU A 23 -0.830 4.552 11.035 1.00 0.00 C ATOM 378 CD1 LEU A 23 0.621 4.611 11.531 1.00 0.00 C ATOM 379 CD2 LEU A 23 -1.090 5.691 10.042 1.00 0.00 C ATOM 0 H LEU A 23 -1.100 3.706 7.984 1.00 0.00 H new ATOM 0 HA LEU A 23 0.725 2.441 9.879 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.205 3.239 10.048 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.308 2.488 11.353 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.495 4.706 11.885 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.840 5.614 11.898 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.759 3.891 12.338 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.296 4.370 10.710 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.794 6.639 10.490 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.510 5.522 9.135 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.151 5.722 9.794 1.00 0.00 H new ATOM 391 N LYS A 24 -0.856 0.234 10.269 1.00 0.00 N ATOM 392 CA LYS A 24 -1.641 -0.997 10.280 1.00 0.00 C ATOM 393 C LYS A 24 -3.105 -0.639 10.047 1.00 0.00 C ATOM 394 O LYS A 24 -3.541 0.428 10.474 1.00 0.00 O ATOM 395 CB LYS A 24 -1.462 -1.658 11.656 1.00 0.00 C ATOM 396 CG LYS A 24 -2.284 -2.938 11.869 1.00 0.00 C ATOM 397 CD LYS A 24 -1.758 -3.678 13.107 1.00 0.00 C ATOM 398 CE LYS A 24 -2.437 -5.025 13.377 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.883 -4.913 13.647 1.00 0.00 N ATOM 0 H LYS A 24 -0.404 0.433 11.162 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.316 -1.685 9.499 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.407 -1.893 11.796 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.732 -0.937 12.427 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.337 -2.690 11.999 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.214 -3.579 10.991 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.687 -3.842 12.989 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.888 -3.038 13.980 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.286 -5.678 12.517 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.953 -5.503 14.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.278 -5.859 13.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.034 -4.315 14.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.357 -4.485 12.826 1.00 0.00 H new ATOM 413 N GLY A 25 -3.864 -1.538 9.423 1.00 0.00 N ATOM 414 CA GLY A 25 -5.296 -1.381 9.230 1.00 0.00 C ATOM 415 C GLY A 25 -5.651 -0.334 8.176 1.00 0.00 C ATOM 416 O GLY A 25 -6.828 -0.214 7.828 1.00 0.00 O ATOM 0 H GLY A 25 -3.493 -2.405 9.034 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.724 -2.340 8.938 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.755 -1.102 10.178 1.00 0.00 H new ATOM 420 N ASP A 26 -4.665 0.380 7.625 1.00 0.00 N ATOM 421 CA ASP A 26 -4.828 1.150 6.404 1.00 0.00 C ATOM 422 C ASP A 26 -4.991 0.159 5.244 1.00 0.00 C ATOM 423 O ASP A 26 -4.569 -0.998 5.324 1.00 0.00 O ATOM 424 CB ASP A 26 -3.621 2.093 6.217 1.00 0.00 C ATOM 425 CG ASP A 26 -3.878 3.469 6.830 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.867 4.112 6.406 1.00 0.00 O ATOM 427 OD2 ASP A 26 -3.134 3.893 7.748 1.00 0.00 O ATOM 0 H ASP A 26 -3.727 0.436 8.022 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.713 1.784 6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.738 1.649 6.677 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.406 2.203 5.154 1.00 0.00 H new ATOM 432 N MET A 27 -5.615 0.583 4.150 1.00 0.00 N ATOM 433 CA MET A 27 -5.973 -0.269 3.031 1.00 0.00 C ATOM 434 C MET A 27 -5.583 0.432 1.735 1.00 0.00 C ATOM 435 O MET A 27 -5.552 1.663 1.658 1.00 0.00 O ATOM 436 CB MET A 27 -7.454 -0.620 3.149 1.00 0.00 C ATOM 437 CG MET A 27 -7.799 -1.746 2.192 1.00 0.00 C ATOM 438 SD MET A 27 -9.498 -2.353 2.189 1.00 0.00 S ATOM 439 CE MET A 27 -9.351 -3.091 0.550 1.00 0.00 C ATOM 0 H MET A 27 -5.891 1.556 4.018 1.00 0.00 H new ATOM 0 HA MET A 27 -5.432 -1.215 3.033 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.685 -0.917 4.172 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.063 0.256 2.927 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.560 -1.413 1.182 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.143 -2.587 2.414 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.995 -3.968 0.487 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.652 -2.364 -0.205 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.317 -3.387 0.376 1.00 0.00 H new ATOM 449 N PHE A 28 -5.232 -0.354 0.728 1.00 0.00 N ATOM 450 CA PHE A 28 -4.630 0.117 -0.516 1.00 0.00 C ATOM 451 C PHE A 28 -5.334 -0.524 -1.698 1.00 0.00 C ATOM 452 O PHE A 28 -5.935 -1.590 -1.552 1.00 0.00 O ATOM 453 CB PHE A 28 -3.145 -0.267 -0.570 1.00 0.00 C ATOM 454 CG PHE A 28 -2.300 0.240 0.574 1.00 0.00 C ATOM 455 CD1 PHE A 28 -1.876 1.581 0.593 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.887 -0.644 1.588 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.049 2.038 1.633 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.054 -0.187 2.619 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.646 1.155 2.649 1.00 0.00 C ATOM 0 H PHE A 28 -5.361 -1.366 0.752 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.730 1.202 -0.557 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.070 -1.354 -0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.725 0.108 -1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.185 2.258 -0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.212 -1.674 1.572 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.723 3.068 1.651 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.726 -0.868 3.390 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.021 1.510 3.455 1.00 0.00 H new ATOM 469 N ILE A 29 -5.219 0.078 -2.878 1.00 0.00 N ATOM 470 CA ILE A 29 -5.664 -0.537 -4.124 1.00 0.00 C ATOM 471 C ILE A 29 -4.438 -0.877 -4.959 1.00 0.00 C ATOM 472 O ILE A 29 -3.538 -0.046 -5.055 1.00 0.00 O ATOM 473 CB ILE A 29 -6.712 0.340 -4.838 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.116 1.510 -5.639 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.720 0.860 -3.796 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.167 2.203 -6.496 1.00 0.00 C ATOM 0 H ILE A 29 -4.814 1.007 -2.997 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.190 -1.472 -3.932 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.205 -0.292 -5.577 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.673 2.232 -4.953 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.312 1.142 -6.277 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.466 1.482 -4.290 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.213 0.016 -3.314 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.195 1.451 -3.045 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.705 3.023 -7.046 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.591 1.488 -7.201 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.958 2.595 -5.856 1.00 0.00 H new ATOM 488 N VAL A 30 -4.398 -2.067 -5.558 1.00 0.00 N ATOM 489 CA VAL A 30 -3.340 -2.384 -6.520 1.00 0.00 C ATOM 490 C VAL A 30 -3.583 -1.531 -7.769 1.00 0.00 C ATOM 491 O VAL A 30 -4.694 -1.558 -8.310 1.00 0.00 O ATOM 492 CB VAL A 30 -3.225 -3.910 -6.796 1.00 0.00 C ATOM 493 CG1 VAL A 30 -4.527 -4.661 -7.016 1.00 0.00 C ATOM 494 CG2 VAL A 30 -2.207 -4.218 -7.900 1.00 0.00 C ATOM 0 H VAL A 30 -5.072 -2.816 -5.399 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.361 -2.132 -6.112 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.857 -4.304 -5.849 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.313 -5.714 -7.198 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.156 -4.566 -6.131 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.048 -4.242 -7.877 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.159 -5.295 -8.060 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.513 -3.727 -8.824 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.225 -3.851 -7.602 1.00 0.00 H new ATOM 504 N HIS A 31 -2.593 -0.742 -8.198 1.00 0.00 N ATOM 505 CA HIS A 31 -2.662 0.067 -9.412 1.00 0.00 C ATOM 506 C HIS A 31 -1.548 -0.250 -10.414 1.00 0.00 C ATOM 507 O HIS A 31 -1.738 -0.001 -11.609 1.00 0.00 O ATOM 508 CB HIS A 31 -2.636 1.554 -9.039 1.00 0.00 C ATOM 509 CG HIS A 31 -3.925 2.276 -9.320 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.650 2.253 -10.492 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.515 3.176 -8.483 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.652 3.136 -10.367 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.605 3.738 -9.167 1.00 0.00 N ATOM 0 H HIS A 31 -1.707 -0.648 -7.701 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.600 -0.180 -9.910 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.402 1.648 -7.979 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.831 2.042 -9.588 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.201 3.413 -7.477 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.394 3.335 -11.126 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.236 4.461 -8.821 1.00 0.00 H new ATOM 521 N ASN A 32 -0.400 -0.769 -9.971 1.00 0.00 N ATOM 522 CA ASN A 32 0.586 -1.406 -10.839 1.00 0.00 C ATOM 523 C ASN A 32 1.386 -2.382 -10.009 1.00 0.00 C ATOM 524 O ASN A 32 1.488 -2.240 -8.787 1.00 0.00 O ATOM 525 CB ASN A 32 1.550 -0.392 -11.473 1.00 0.00 C ATOM 526 CG ASN A 32 2.347 -0.962 -12.639 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.790 -1.198 -13.708 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.638 -1.186 -12.478 1.00 0.00 N ATOM 0 H ASN A 32 -0.129 -0.757 -8.988 1.00 0.00 H new ATOM 0 HA ASN A 32 0.053 -1.904 -11.648 1.00 0.00 H new ATOM 0 HB2 ASN A 32 0.982 0.471 -11.819 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.242 -0.034 -10.711 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.191 -1.561 -13.249 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.083 -0.984 -11.583 1.00 0.00 H new ATOM 535 N GLU A 33 2.019 -3.305 -10.708 1.00 0.00 N ATOM 536 CA GLU A 33 2.770 -4.407 -10.129 1.00 0.00 C ATOM 537 C GLU A 33 4.211 -4.292 -10.595 1.00 0.00 C ATOM 538 O GLU A 33 4.490 -4.192 -11.798 1.00 0.00 O ATOM 539 CB GLU A 33 2.140 -5.757 -10.489 1.00 0.00 C ATOM 540 CG GLU A 33 0.731 -5.894 -9.895 1.00 0.00 C ATOM 541 CD GLU A 33 -0.352 -5.600 -10.935 1.00 0.00 C ATOM 542 OE1 GLU A 33 -0.603 -6.493 -11.784 1.00 0.00 O ATOM 543 OE2 GLU A 33 -0.967 -4.511 -10.935 1.00 0.00 O ATOM 0 H GLU A 33 2.026 -3.310 -11.728 1.00 0.00 H new ATOM 0 HA GLU A 33 2.746 -4.352 -9.041 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.091 -5.860 -11.573 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.772 -6.565 -10.120 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.597 -6.903 -9.505 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.623 -5.210 -9.053 1.00 0.00 H new ATOM 550 N LEU A 34 5.117 -4.219 -9.630 1.00 0.00 N ATOM 551 CA LEU A 34 6.545 -4.029 -9.869 1.00 0.00 C ATOM 552 C LEU A 34 7.253 -5.383 -9.716 1.00 0.00 C ATOM 553 O LEU A 34 6.600 -6.432 -9.751 1.00 0.00 O ATOM 554 CB LEU A 34 7.062 -2.877 -8.987 1.00 0.00 C ATOM 555 CG LEU A 34 6.320 -1.550 -9.289 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.220 -0.648 -8.071 1.00 0.00 C ATOM 557 CD2 LEU A 34 6.973 -0.755 -10.418 1.00 0.00 C ATOM 0 H LEU A 34 4.878 -4.291 -8.641 1.00 0.00 H new ATOM 0 HA LEU A 34 6.766 -3.708 -10.887 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.932 -3.136 -7.936 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.131 -2.743 -9.153 1.00 0.00 H new ATOM 0 HG LEU A 34 5.320 -1.857 -9.595 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.692 0.267 -8.338 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.675 -1.164 -7.280 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.221 -0.399 -7.719 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.412 0.164 -10.587 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.999 -0.509 -10.144 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.974 -1.352 -11.330 1.00 0.00 H new ATOM 569 N GLU A 35 8.586 -5.393 -9.682 1.00 0.00 N ATOM 570 CA GLU A 35 9.412 -6.601 -9.835 1.00 0.00 C ATOM 571 C GLU A 35 10.514 -6.648 -8.768 1.00 0.00 C ATOM 572 O GLU A 35 11.625 -7.129 -8.998 1.00 0.00 O ATOM 573 CB GLU A 35 10.004 -6.627 -11.248 1.00 0.00 C ATOM 574 CG GLU A 35 8.958 -6.872 -12.344 1.00 0.00 C ATOM 575 CD GLU A 35 9.580 -6.737 -13.731 1.00 0.00 C ATOM 576 OE1 GLU A 35 9.678 -5.597 -14.241 1.00 0.00 O ATOM 577 OE2 GLU A 35 9.943 -7.761 -14.359 1.00 0.00 O ATOM 0 H GLU A 35 9.137 -4.546 -9.545 1.00 0.00 H new ATOM 0 HA GLU A 35 8.791 -7.486 -9.694 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.506 -5.679 -11.441 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.764 -7.407 -11.301 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.531 -7.868 -12.228 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.140 -6.160 -12.237 1.00 0.00 H new ATOM 584 N ASP A 36 10.215 -6.056 -7.620 1.00 0.00 N ATOM 585 CA ASP A 36 11.139 -5.834 -6.508 1.00 0.00 C ATOM 586 C ASP A 36 10.400 -5.791 -5.160 1.00 0.00 C ATOM 587 O ASP A 36 10.800 -5.084 -4.236 1.00 0.00 O ATOM 588 CB ASP A 36 11.930 -4.551 -6.801 1.00 0.00 C ATOM 589 CG ASP A 36 13.004 -4.218 -5.761 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.834 -5.093 -5.411 1.00 0.00 O ATOM 591 OD2 ASP A 36 13.087 -3.040 -5.342 1.00 0.00 O ATOM 0 H ASP A 36 9.279 -5.700 -7.426 1.00 0.00 H new ATOM 0 HA ASP A 36 11.837 -6.666 -6.421 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.405 -4.646 -7.778 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.233 -3.716 -6.866 1.00 0.00 H new ATOM 596 N GLY A 37 9.276 -6.503 -5.042 1.00 0.00 N ATOM 597 CA GLY A 37 8.473 -6.538 -3.822 1.00 0.00 C ATOM 598 C GLY A 37 7.738 -5.218 -3.568 1.00 0.00 C ATOM 599 O GLY A 37 7.636 -4.780 -2.420 1.00 0.00 O ATOM 0 H GLY A 37 8.897 -7.075 -5.797 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.746 -7.348 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.118 -6.761 -2.972 1.00 0.00 H new ATOM 603 N TRP A 38 7.266 -4.543 -4.618 1.00 0.00 N ATOM 604 CA TRP A 38 6.628 -3.233 -4.536 1.00 0.00 C ATOM 605 C TRP A 38 5.368 -3.242 -5.395 1.00 0.00 C ATOM 606 O TRP A 38 5.277 -3.972 -6.384 1.00 0.00 O ATOM 607 CB TRP A 38 7.592 -2.141 -5.039 1.00 0.00 C ATOM 608 CG TRP A 38 8.702 -1.754 -4.114 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.007 -2.074 -4.246 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.624 -0.938 -2.911 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.724 -1.554 -3.188 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.910 -0.876 -2.307 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.582 -0.248 -2.270 1.00 0.00 C ATOM 614 CZ2 TRP A 38 10.124 -0.228 -1.080 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.785 0.435 -1.058 1.00 0.00 C ATOM 616 CH2 TRP A 38 9.053 0.429 -0.450 1.00 0.00 C ATOM 0 H TRP A 38 7.319 -4.903 -5.571 1.00 0.00 H new ATOM 0 HA TRP A 38 6.369 -3.019 -3.499 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.032 -2.480 -5.977 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.009 -1.248 -5.264 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.426 -2.650 -5.057 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.732 -1.659 -3.072 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.600 -0.242 -2.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.103 -0.234 -0.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.966 0.965 -0.594 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.203 0.927 0.497 1.00 0.00 H new ATOM 627 N MET A 39 4.425 -2.357 -5.075 1.00 0.00 N ATOM 628 CA MET A 39 3.270 -2.067 -5.918 1.00 0.00 C ATOM 629 C MET A 39 3.050 -0.560 -5.915 1.00 0.00 C ATOM 630 O MET A 39 3.187 0.075 -4.865 1.00 0.00 O ATOM 631 CB MET A 39 2.025 -2.778 -5.370 1.00 0.00 C ATOM 632 CG MET A 39 2.144 -4.310 -5.386 1.00 0.00 C ATOM 633 SD MET A 39 0.974 -5.184 -4.317 1.00 0.00 S ATOM 634 CE MET A 39 1.494 -4.557 -2.697 1.00 0.00 C ATOM 0 H MET A 39 4.444 -1.815 -4.211 1.00 0.00 H new ATOM 0 HA MET A 39 3.448 -2.422 -6.933 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.845 -2.445 -4.348 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.157 -2.482 -5.959 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.007 -4.659 -6.410 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.157 -4.583 -5.089 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.674 -5.395 -2.023 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.411 -3.978 -2.808 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.711 -3.921 -2.284 1.00 0.00 H new ATOM 644 N TRP A 40 2.669 0.007 -7.064 1.00 0.00 N ATOM 645 CA TRP A 40 2.038 1.326 -7.064 1.00 0.00 C ATOM 646 C TRP A 40 0.603 1.167 -6.581 1.00 0.00 C ATOM 647 O TRP A 40 -0.094 0.234 -7.007 1.00 0.00 O ATOM 648 CB TRP A 40 2.032 1.994 -8.442 1.00 0.00 C ATOM 649 CG TRP A 40 1.758 3.466 -8.349 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.550 4.078 -8.368 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.727 4.523 -8.114 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.710 5.436 -8.154 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.041 5.763 -7.975 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.128 4.533 -7.989 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.725 6.962 -7.715 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.825 5.728 -7.735 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.128 6.941 -7.598 1.00 0.00 C ATOM 0 H TRP A 40 2.784 -0.416 -7.985 1.00 0.00 H new ATOM 0 HA TRP A 40 2.620 1.971 -6.405 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.995 1.834 -8.927 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.276 1.523 -9.070 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.396 3.581 -8.526 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.056 6.109 -8.131 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.677 3.609 -8.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.181 7.889 -7.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.901 5.714 -7.645 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.668 7.856 -7.403 1.00 0.00 H new ATOM 668 N VAL A 41 0.142 2.083 -5.731 1.00 0.00 N ATOM 669 CA VAL A 41 -1.176 1.994 -5.121 1.00 0.00 C ATOM 670 C VAL A 41 -1.864 3.361 -5.053 1.00 0.00 C ATOM 671 O VAL A 41 -1.324 4.388 -5.464 1.00 0.00 O ATOM 672 CB VAL A 41 -1.065 1.316 -3.734 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.489 -0.110 -3.793 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.242 2.152 -2.744 1.00 0.00 C ATOM 0 H VAL A 41 0.674 2.906 -5.448 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.813 1.372 -5.750 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.093 1.247 -3.379 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.439 -0.524 -2.786 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.131 -0.736 -4.412 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.512 -0.080 -4.223 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.192 1.636 -1.785 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.766 2.290 -3.135 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.715 3.125 -2.608 1.00 0.00 H new ATOM 684 N THR A 42 -3.068 3.382 -4.487 1.00 0.00 N ATOM 685 CA THR A 42 -3.628 4.558 -3.841 1.00 0.00 C ATOM 686 C THR A 42 -4.010 4.138 -2.415 1.00 0.00 C ATOM 687 O THR A 42 -4.338 2.967 -2.166 1.00 0.00 O ATOM 688 CB THR A 42 -4.781 5.123 -4.691 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.318 5.361 -6.007 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.407 6.418 -4.152 1.00 0.00 C ATOM 0 H THR A 42 -3.687 2.571 -4.466 1.00 0.00 H new ATOM 0 HA THR A 42 -2.921 5.384 -3.763 1.00 0.00 H new ATOM 0 HB THR A 42 -5.565 4.367 -4.659 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.050 5.719 -6.551 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.209 6.739 -4.817 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.811 6.239 -3.156 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.646 7.196 -4.101 1.00 0.00 H new ATOM 698 N ASN A 43 -3.884 5.073 -1.477 1.00 0.00 N ATOM 699 CA ASN A 43 -4.122 4.957 -0.048 1.00 0.00 C ATOM 700 C ASN A 43 -5.553 5.394 0.239 1.00 0.00 C ATOM 701 O ASN A 43 -5.929 6.541 0.015 1.00 0.00 O ATOM 702 CB ASN A 43 -3.105 5.832 0.707 1.00 0.00 C ATOM 703 CG ASN A 43 -3.615 6.356 2.046 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.172 7.443 2.121 1.00 0.00 O ATOM 705 ND2 ASN A 43 -3.481 5.611 3.127 1.00 0.00 N ATOM 0 H ASN A 43 -3.585 6.016 -1.725 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.996 3.928 0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.197 5.253 0.876 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.830 6.678 0.077 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.841 5.942 4.022 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.017 4.705 3.067 1.00 0.00 H new ATOM 712 N LEU A 44 -6.348 4.481 0.787 1.00 0.00 N ATOM 713 CA LEU A 44 -7.765 4.680 1.089 1.00 0.00 C ATOM 714 C LEU A 44 -7.984 5.458 2.397 1.00 0.00 C ATOM 715 O LEU A 44 -9.039 5.332 3.020 1.00 0.00 O ATOM 716 CB LEU A 44 -8.441 3.300 1.142 1.00 0.00 C ATOM 717 CG LEU A 44 -8.381 2.521 -0.187 1.00 0.00 C ATOM 718 CD1 LEU A 44 -8.834 1.076 0.013 1.00 0.00 C ATOM 719 CD2 LEU A 44 -9.270 3.150 -1.257 1.00 0.00 C ATOM 0 H LEU A 44 -6.015 3.551 1.042 1.00 0.00 H new ATOM 0 HA LEU A 44 -8.212 5.290 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.967 2.704 1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.485 3.429 1.429 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.343 2.553 -0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.784 0.544 -0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -8.182 0.587 0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.860 1.064 0.382 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.198 2.570 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.304 3.157 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.943 4.173 -1.446 1.00 0.00 H new ATOM 731 N ARG A 45 -6.987 6.214 2.867 1.00 0.00 N ATOM 732 CA ARG A 45 -7.089 7.059 4.060 1.00 0.00 C ATOM 733 C ARG A 45 -7.297 8.508 3.655 1.00 0.00 C ATOM 734 O ARG A 45 -8.145 9.178 4.232 1.00 0.00 O ATOM 735 CB ARG A 45 -5.821 6.937 4.915 1.00 0.00 C ATOM 736 CG ARG A 45 -6.036 7.344 6.377 1.00 0.00 C ATOM 737 CD ARG A 45 -4.691 7.422 7.117 1.00 0.00 C ATOM 738 NE ARG A 45 -3.897 8.599 6.711 1.00 0.00 N ATOM 739 CZ ARG A 45 -4.103 9.865 7.107 1.00 0.00 C ATOM 740 NH1 ARG A 45 -5.092 10.149 7.942 1.00 0.00 N ATOM 741 NH2 ARG A 45 -3.319 10.853 6.684 1.00 0.00 N ATOM 0 H ARG A 45 -6.071 6.256 2.421 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.943 6.724 4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.465 5.907 4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.038 7.560 4.483 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.539 8.310 6.422 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.688 6.622 6.870 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.871 7.461 8.191 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.118 6.515 6.922 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.120 8.435 6.071 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.699 9.405 8.286 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.246 11.112 8.241 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.546 10.654 6.048 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.490 11.809 6.995 1.00 0.00 H new ATOM 755 N THR A 46 -6.501 9.002 2.713 1.00 0.00 N ATOM 756 CA THR A 46 -6.429 10.415 2.379 1.00 0.00 C ATOM 757 C THR A 46 -6.162 10.574 0.871 1.00 0.00 C ATOM 758 O THR A 46 -5.709 11.628 0.424 1.00 0.00 O ATOM 759 CB THR A 46 -5.426 11.055 3.368 1.00 0.00 C ATOM 760 OG1 THR A 46 -5.645 12.437 3.573 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.952 10.841 3.044 1.00 0.00 C ATOM 0 H THR A 46 -5.878 8.420 2.152 1.00 0.00 H new ATOM 0 HA THR A 46 -7.361 10.964 2.512 1.00 0.00 H new ATOM 0 HB THR A 46 -5.639 10.506 4.285 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.982 12.783 4.207 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.338 11.331 3.800 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.733 9.773 3.035 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.729 11.266 2.065 1.00 0.00 H new ATOM 769 N ASP A 47 -6.454 9.528 0.086 1.00 0.00 N ATOM 770 CA ASP A 47 -6.331 9.480 -1.372 1.00 0.00 C ATOM 771 C ASP A 47 -4.876 9.606 -1.839 1.00 0.00 C ATOM 772 O ASP A 47 -4.580 10.059 -2.948 1.00 0.00 O ATOM 773 CB ASP A 47 -7.290 10.485 -2.030 1.00 0.00 C ATOM 774 CG ASP A 47 -7.895 9.886 -3.290 1.00 0.00 C ATOM 775 OD1 ASP A 47 -8.798 9.026 -3.136 1.00 0.00 O ATOM 776 OD2 ASP A 47 -7.524 10.284 -4.414 1.00 0.00 O ATOM 0 H ASP A 47 -6.800 8.650 0.473 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.641 8.491 -1.711 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.081 10.755 -1.331 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.755 11.402 -2.275 1.00 0.00 H new ATOM 781 N GLU A 48 -3.931 9.246 -0.966 1.00 0.00 N ATOM 782 CA GLU A 48 -2.522 9.396 -1.283 1.00 0.00 C ATOM 783 C GLU A 48 -2.046 8.382 -2.317 1.00 0.00 C ATOM 784 O GLU A 48 -2.678 7.346 -2.506 1.00 0.00 O ATOM 785 CB GLU A 48 -1.662 9.371 -0.021 1.00 0.00 C ATOM 786 CG GLU A 48 -1.371 10.809 0.402 1.00 0.00 C ATOM 787 CD GLU A 48 -0.358 11.543 -0.485 1.00 0.00 C ATOM 788 OE1 GLU A 48 -0.420 11.448 -1.736 1.00 0.00 O ATOM 789 OE2 GLU A 48 0.508 12.223 0.111 1.00 0.00 O ATOM 0 H GLU A 48 -4.121 8.853 -0.044 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.403 10.378 -1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.179 8.839 0.778 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.731 8.837 -0.209 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.306 11.370 0.404 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.000 10.804 1.427 1.00 0.00 H new ATOM 796 N GLN A 49 -0.917 8.659 -2.971 1.00 0.00 N ATOM 797 CA GLN A 49 -0.366 7.780 -4.003 1.00 0.00 C ATOM 798 C GLN A 49 1.142 7.683 -3.883 1.00 0.00 C ATOM 799 O GLN A 49 1.820 8.623 -3.462 1.00 0.00 O ATOM 800 CB GLN A 49 -0.735 8.250 -5.417 1.00 0.00 C ATOM 801 CG GLN A 49 -2.233 8.088 -5.695 1.00 0.00 C ATOM 802 CD GLN A 49 -2.572 8.136 -7.183 1.00 0.00 C ATOM 803 OE1 GLN A 49 -1.941 7.475 -8.009 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.587 8.892 -7.564 1.00 0.00 N ATOM 0 H GLN A 49 -0.360 9.497 -2.801 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.807 6.796 -3.843 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.453 9.296 -5.538 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.165 7.680 -6.150 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.573 7.139 -5.281 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.780 8.876 -5.178 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.105 9.436 -6.874 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.853 8.931 -8.548 1.00 0.00 H new ATOM 813 N GLY A 50 1.656 6.526 -4.280 1.00 0.00 N ATOM 814 CA GLY A 50 3.049 6.190 -4.130 1.00 0.00 C ATOM 815 C GLY A 50 3.231 4.687 -4.055 1.00 0.00 C ATOM 816 O GLY A 50 2.319 3.903 -4.338 1.00 0.00 O ATOM 0 H GLY A 50 1.102 5.791 -4.720 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.617 6.589 -4.970 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.446 6.655 -3.228 1.00 0.00 H new ATOM 820 N LEU A 51 4.446 4.305 -3.679 1.00 0.00 N ATOM 821 CA LEU A 51 4.881 2.919 -3.551 1.00 0.00 C ATOM 822 C LEU A 51 4.661 2.419 -2.124 1.00 0.00 C ATOM 823 O LEU A 51 4.882 3.173 -1.167 1.00 0.00 O ATOM 824 CB LEU A 51 6.373 2.830 -3.915 1.00 0.00 C ATOM 825 CG LEU A 51 6.668 3.165 -5.384 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.173 3.274 -5.614 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.105 2.089 -6.310 1.00 0.00 C ATOM 0 H LEU A 51 5.180 4.974 -3.447 1.00 0.00 H new ATOM 0 HA LEU A 51 4.297 2.293 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.936 3.510 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.731 1.823 -3.702 1.00 0.00 H new ATOM 0 HG LEU A 51 6.191 4.119 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.365 3.512 -6.660 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.582 4.062 -4.982 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.649 2.326 -5.364 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.326 2.348 -7.345 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.561 1.128 -6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.025 2.022 -6.176 1.00 0.00 H new ATOM 839 N ILE A 52 4.281 1.144 -1.988 1.00 0.00 N ATOM 840 CA ILE A 52 4.193 0.418 -0.718 1.00 0.00 C ATOM 841 C ILE A 52 4.779 -0.989 -0.904 1.00 0.00 C ATOM 842 O ILE A 52 4.660 -1.568 -1.990 1.00 0.00 O ATOM 843 CB ILE A 52 2.745 0.393 -0.178 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.791 -0.520 -0.971 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.180 1.816 -0.080 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.553 -1.867 -0.277 1.00 0.00 C ATOM 0 H ILE A 52 4.017 0.569 -2.788 1.00 0.00 H new ATOM 0 HA ILE A 52 4.781 0.937 0.039 1.00 0.00 H new ATOM 0 HB ILE A 52 2.808 -0.044 0.819 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.836 -0.012 -1.107 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.203 -0.695 -1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.160 1.777 0.302 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.798 2.407 0.596 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.180 2.276 -1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.874 -2.471 -0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.502 -2.391 -0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.114 -1.697 0.706 1.00 0.00 H new ATOM 858 N VAL A 53 5.424 -1.510 0.140 1.00 0.00 N ATOM 859 CA VAL A 53 6.080 -2.806 0.135 1.00 0.00 C ATOM 860 C VAL A 53 5.024 -3.866 0.436 1.00 0.00 C ATOM 861 O VAL A 53 4.229 -3.728 1.373 1.00 0.00 O ATOM 862 CB VAL A 53 7.304 -2.814 1.087 1.00 0.00 C ATOM 863 CG1 VAL A 53 7.000 -2.653 2.585 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.127 -4.092 0.905 1.00 0.00 C ATOM 0 H VAL A 53 5.503 -1.025 1.034 1.00 0.00 H new ATOM 0 HA VAL A 53 6.505 -3.037 -0.842 1.00 0.00 H new ATOM 0 HB VAL A 53 7.857 -1.923 0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.932 -2.674 3.150 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.495 -1.702 2.754 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.357 -3.469 2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.980 -4.075 1.583 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.505 -4.960 1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.482 -4.153 -0.124 1.00 0.00 H new ATOM 874 N GLU A 54 5.006 -4.930 -0.363 1.00 0.00 N ATOM 875 CA GLU A 54 4.011 -5.994 -0.270 1.00 0.00 C ATOM 876 C GLU A 54 4.184 -6.878 0.971 1.00 0.00 C ATOM 877 O GLU A 54 3.291 -7.660 1.299 1.00 0.00 O ATOM 878 CB GLU A 54 4.060 -6.826 -1.551 1.00 0.00 C ATOM 879 CG GLU A 54 5.359 -7.625 -1.711 1.00 0.00 C ATOM 880 CD GLU A 54 5.380 -8.311 -3.068 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.117 -7.631 -4.087 1.00 0.00 O ATOM 882 OE2 GLU A 54 5.614 -9.535 -3.124 1.00 0.00 O ATOM 0 H GLU A 54 5.692 -5.079 -1.103 1.00 0.00 H new ATOM 0 HA GLU A 54 3.031 -5.529 -0.160 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.215 -7.515 -1.560 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.941 -6.165 -2.409 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.219 -6.961 -1.616 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.440 -8.367 -0.917 1.00 0.00 H new ATOM 889 N ASP A 55 5.314 -6.726 1.669 1.00 0.00 N ATOM 890 CA ASP A 55 5.712 -7.462 2.867 1.00 0.00 C ATOM 891 C ASP A 55 4.658 -7.362 3.975 1.00 0.00 C ATOM 892 O ASP A 55 4.505 -8.284 4.779 1.00 0.00 O ATOM 893 CB ASP A 55 7.073 -6.907 3.326 1.00 0.00 C ATOM 894 CG ASP A 55 7.671 -7.558 4.581 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.440 -7.060 5.705 1.00 0.00 O ATOM 896 OD2 ASP A 55 8.516 -8.472 4.442 1.00 0.00 O ATOM 0 H ASP A 55 6.018 -6.041 1.392 1.00 0.00 H new ATOM 0 HA ASP A 55 5.799 -8.524 2.637 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.784 -7.019 2.508 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.965 -5.838 3.511 1.00 0.00 H new ATOM 901 N LEU A 56 3.866 -6.282 3.991 1.00 0.00 N ATOM 902 CA LEU A 56 3.132 -5.843 5.174 1.00 0.00 C ATOM 903 C LEU A 56 1.605 -5.803 4.994 1.00 0.00 C ATOM 904 O LEU A 56 0.913 -5.284 5.880 1.00 0.00 O ATOM 905 CB LEU A 56 3.692 -4.492 5.647 1.00 0.00 C ATOM 906 CG LEU A 56 5.176 -4.533 6.059 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.663 -3.116 6.333 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.446 -5.373 7.314 1.00 0.00 C ATOM 0 H LEU A 56 3.719 -5.688 3.175 1.00 0.00 H new ATOM 0 HA LEU A 56 3.289 -6.596 5.946 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.568 -3.760 4.848 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.101 -4.143 6.494 1.00 0.00 H new ATOM 0 HG LEU A 56 5.707 -4.998 5.229 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.713 -3.142 6.625 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.552 -2.512 5.432 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.073 -2.678 7.138 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.512 -5.354 7.542 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.888 -4.961 8.155 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.130 -6.401 7.138 1.00 0.00 H new ATOM 920 N VAL A 57 1.068 -6.368 3.910 1.00 0.00 N ATOM 921 CA VAL A 57 -0.350 -6.344 3.547 1.00 0.00 C ATOM 922 C VAL A 57 -0.929 -7.769 3.505 1.00 0.00 C ATOM 923 O VAL A 57 -0.166 -8.734 3.481 1.00 0.00 O ATOM 924 CB VAL A 57 -0.544 -5.558 2.231 1.00 0.00 C ATOM 925 CG1 VAL A 57 -0.221 -4.064 2.397 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.304 -6.101 1.079 1.00 0.00 C ATOM 0 H VAL A 57 1.635 -6.877 3.232 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.917 -5.817 4.314 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.598 -5.686 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.371 -3.551 1.447 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.879 -3.631 3.151 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.816 -3.949 2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.123 -5.507 0.183 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.359 -6.044 1.346 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.034 -7.139 0.887 1.00 0.00 H new ATOM 936 N GLU A 58 -2.262 -7.907 3.499 1.00 0.00 N ATOM 937 CA GLU A 58 -2.986 -9.147 3.237 1.00 0.00 C ATOM 938 C GLU A 58 -3.917 -8.970 2.037 1.00 0.00 C ATOM 939 O GLU A 58 -4.451 -7.878 1.788 1.00 0.00 O ATOM 940 CB GLU A 58 -3.757 -9.660 4.476 1.00 0.00 C ATOM 941 CG GLU A 58 -4.963 -8.801 4.923 1.00 0.00 C ATOM 942 CD GLU A 58 -5.824 -9.428 6.034 1.00 0.00 C ATOM 943 OE1 GLU A 58 -5.400 -10.389 6.715 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.934 -8.890 6.301 1.00 0.00 O ATOM 0 H GLU A 58 -2.886 -7.122 3.685 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.247 -9.913 3.000 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.112 -10.669 4.267 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.059 -9.734 5.310 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.595 -7.835 5.269 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.596 -8.609 4.057 1.00 0.00 H new ATOM 951 N GLU A 59 -4.150 -10.087 1.346 1.00 0.00 N ATOM 952 CA GLU A 59 -4.982 -10.246 0.169 1.00 0.00 C ATOM 953 C GLU A 59 -6.473 -10.197 0.536 1.00 0.00 C ATOM 954 O GLU A 59 -7.241 -11.141 0.336 1.00 0.00 O ATOM 955 CB GLU A 59 -4.583 -11.562 -0.543 1.00 0.00 C ATOM 956 CG GLU A 59 -3.713 -11.327 -1.782 1.00 0.00 C ATOM 957 CD GLU A 59 -3.973 -12.367 -2.877 1.00 0.00 C ATOM 958 OE1 GLU A 59 -5.159 -12.670 -3.174 1.00 0.00 O ATOM 959 OE2 GLU A 59 -3.008 -12.849 -3.499 1.00 0.00 O ATOM 0 H GLU A 59 -3.724 -10.971 1.624 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.819 -9.418 -0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.044 -12.200 0.158 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.485 -12.100 -0.835 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.908 -10.330 -2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -2.661 -11.357 -1.497 1.00 0.00 H new ATOM 966 N VAL A 60 -6.918 -9.058 1.051 1.00 0.00 N ATOM 967 CA VAL A 60 -8.308 -8.839 1.404 1.00 0.00 C ATOM 968 C VAL A 60 -9.230 -9.045 0.195 1.00 0.00 C ATOM 969 O VAL A 60 -8.872 -8.735 -0.949 1.00 0.00 O ATOM 970 CB VAL A 60 -8.437 -7.457 2.056 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.175 -6.298 1.088 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.801 -7.240 2.715 1.00 0.00 C ATOM 0 H VAL A 60 -6.316 -8.255 1.236 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.636 -9.580 2.133 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.660 -7.453 2.821 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.283 -5.351 1.617 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.163 -6.378 0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.892 -6.340 0.268 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.836 -6.246 3.160 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.586 -7.329 1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.954 -7.990 3.491 1.00 0.00 H new