USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 502 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= -0.0162 X(o=-0.15,f=-0.27) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 1 GLY N :NH3+ 128:sc= -0.425! (180deg=-1.23) 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+ -177:sc= 1.5 (180deg=1.49) USER MOD Single : A 17 THR OG1 : rot -117:sc= 0.777 USER MOD Single : A 21 SER OG : rot 180:sc= 0.107 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.19 (180deg=-0.292) USER MOD Single : A 32 ASN : amide:sc= -0.441 X(o=-0.44,f=-0.34) USER MOD Single : A 39 MET CE :methyl -118:sc= -1.09 (180deg=-3.85!) USER MOD Single : A 43 ASN : amide:sc= 0.351 K(o=0.35,f=-7.4!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.682 -6.230 -12.652 1.00 0.00 N ATOM 2 CA GLY A 1 -3.787 -6.653 -11.781 1.00 0.00 C ATOM 3 C GLY A 1 -4.439 -5.445 -11.129 1.00 0.00 C ATOM 4 O GLY A 1 -3.921 -4.336 -11.226 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.823 -6.763 -12.407 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.932 -6.414 -13.644 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.507 -5.213 -12.522 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.526 -7.204 -12.362 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.415 -7.332 -11.014 1.00 0.00 H new ATOM 8 N ARG A 2 -5.590 -5.626 -10.466 1.00 0.00 N ATOM 9 CA ARG A 2 -6.402 -4.530 -9.899 1.00 0.00 C ATOM 10 C ARG A 2 -7.019 -4.957 -8.560 1.00 0.00 C ATOM 11 O ARG A 2 -8.215 -4.807 -8.308 1.00 0.00 O ATOM 12 CB ARG A 2 -7.470 -4.061 -10.916 1.00 0.00 C ATOM 13 CG ARG A 2 -6.942 -3.063 -11.962 1.00 0.00 C ATOM 14 CD ARG A 2 -6.320 -3.717 -13.206 1.00 0.00 C ATOM 15 NE ARG A 2 -7.250 -3.777 -14.345 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.389 -2.827 -15.277 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.759 -1.663 -15.172 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.178 -3.053 -16.321 1.00 0.00 N ATOM 0 H ARG A 2 -5.992 -6.549 -10.304 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.756 -3.676 -9.698 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.874 -4.932 -11.432 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.296 -3.601 -10.374 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.762 -2.418 -12.277 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.196 -2.423 -11.491 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.431 -3.158 -13.498 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.994 -4.727 -12.955 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.835 -4.608 -14.431 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.156 -1.480 -14.370 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.878 -0.952 -15.893 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.670 -3.943 -16.406 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.292 -2.337 -17.038 1.00 0.00 H new ATOM 32 N ARG A 3 -6.213 -5.620 -7.731 1.00 0.00 N ATOM 33 CA ARG A 3 -6.644 -6.185 -6.467 1.00 0.00 C ATOM 34 C ARG A 3 -6.717 -5.144 -5.370 1.00 0.00 C ATOM 35 O ARG A 3 -6.532 -3.950 -5.611 1.00 0.00 O ATOM 36 CB ARG A 3 -5.760 -7.397 -6.088 1.00 0.00 C ATOM 37 CG ARG A 3 -5.649 -8.472 -7.170 1.00 0.00 C ATOM 38 CD ARG A 3 -7.012 -8.729 -7.798 1.00 0.00 C ATOM 39 NE ARG A 3 -8.048 -9.039 -6.782 1.00 0.00 N ATOM 40 CZ ARG A 3 -8.114 -10.197 -6.101 1.00 0.00 C ATOM 41 NH1 ARG A 3 -7.572 -11.304 -6.588 1.00 0.00 N ATOM 42 NH2 ARG A 3 -8.736 -10.249 -4.930 1.00 0.00 N ATOM 0 H ARG A 3 -5.225 -5.779 -7.929 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.664 -6.550 -6.589 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.759 -7.038 -5.848 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.161 -7.853 -5.183 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.941 -8.155 -7.936 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.260 -9.394 -6.738 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.317 -7.853 -8.370 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.936 -9.558 -8.501 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.754 -8.329 -6.588 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.097 -11.285 -7.490 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.630 -12.175 -6.060 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.166 -9.409 -4.543 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.784 -11.129 -4.417 1.00 0.00 H new ATOM 56 N ARG A 4 -7.026 -5.618 -4.172 1.00 0.00 N ATOM 57 CA ARG A 4 -7.141 -4.821 -2.957 1.00 0.00 C ATOM 58 C ARG A 4 -6.473 -5.552 -1.806 1.00 0.00 C ATOM 59 O ARG A 4 -6.946 -6.626 -1.427 1.00 0.00 O ATOM 60 CB ARG A 4 -8.630 -4.542 -2.667 1.00 0.00 C ATOM 61 CG ARG A 4 -9.040 -3.164 -3.195 1.00 0.00 C ATOM 62 CD ARG A 4 -10.135 -3.136 -4.257 1.00 0.00 C ATOM 63 NE ARG A 4 -11.489 -3.431 -3.740 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.620 -3.058 -4.356 1.00 0.00 C ATOM 65 NH1 ARG A 4 -12.602 -2.597 -5.606 1.00 0.00 N ATOM 66 NH2 ARG A 4 -13.779 -3.145 -3.717 1.00 0.00 N ATOM 0 H ARG A 4 -7.211 -6.608 -4.012 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.636 -3.863 -3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.246 -5.312 -3.132 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.812 -4.593 -1.593 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.370 -2.560 -2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.154 -2.680 -3.606 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.144 -2.153 -4.727 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.890 -3.859 -5.035 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.567 -3.948 -2.864 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.718 -2.523 -6.110 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.472 -2.318 -6.059 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.808 -3.495 -2.759 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.641 -2.862 -4.183 1.00 0.00 H new ATOM 80 N VAL A 5 -5.402 -4.987 -1.245 1.00 0.00 N ATOM 81 CA VAL A 5 -4.778 -5.485 -0.024 1.00 0.00 C ATOM 82 C VAL A 5 -5.004 -4.482 1.116 1.00 0.00 C ATOM 83 O VAL A 5 -5.479 -3.357 0.914 1.00 0.00 O ATOM 84 CB VAL A 5 -3.277 -5.843 -0.178 1.00 0.00 C ATOM 85 CG1 VAL A 5 -2.980 -7.246 -0.729 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.445 -4.792 -0.916 1.00 0.00 C ATOM 0 H VAL A 5 -4.941 -4.163 -1.632 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.264 -6.431 0.216 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.953 -5.849 0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.902 -7.390 -0.795 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.406 -7.996 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.421 -7.349 -1.720 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.409 -5.125 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.842 -4.654 -1.922 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.491 -3.847 -0.375 1.00 0.00 H new ATOM 96 N ARG A 6 -4.666 -4.890 2.338 1.00 0.00 N ATOM 97 CA ARG A 6 -4.881 -4.148 3.575 1.00 0.00 C ATOM 98 C ARG A 6 -3.585 -4.224 4.399 1.00 0.00 C ATOM 99 O ARG A 6 -2.987 -5.290 4.469 1.00 0.00 O ATOM 100 CB ARG A 6 -6.129 -4.780 4.219 1.00 0.00 C ATOM 101 CG ARG A 6 -6.324 -4.461 5.700 1.00 0.00 C ATOM 102 CD ARG A 6 -7.795 -4.679 6.096 1.00 0.00 C ATOM 103 NE ARG A 6 -8.686 -3.594 5.619 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.663 -2.328 6.063 1.00 0.00 C ATOM 105 NH1 ARG A 6 -7.863 -2.002 7.065 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.431 -1.383 5.530 1.00 0.00 N ATOM 0 H ARG A 6 -4.213 -5.790 2.498 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.079 -3.082 3.459 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.010 -4.446 3.672 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.072 -5.862 4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.678 -5.097 6.306 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.034 -3.429 5.900 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.139 -5.630 5.689 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.867 -4.751 7.181 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.369 -3.828 4.898 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.269 -2.711 7.495 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.840 -1.042 7.408 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.061 -1.611 4.761 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.390 -0.430 5.890 1.00 0.00 H new ATOM 120 N ALA A 7 -3.105 -3.122 4.988 1.00 0.00 N ATOM 121 CA ALA A 7 -1.882 -3.101 5.793 1.00 0.00 C ATOM 122 C ALA A 7 -2.189 -3.653 7.176 1.00 0.00 C ATOM 123 O ALA A 7 -3.179 -3.237 7.794 1.00 0.00 O ATOM 124 CB ALA A 7 -1.352 -1.665 5.950 1.00 0.00 C ATOM 0 H ALA A 7 -3.561 -2.212 4.917 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.128 -3.706 5.290 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.443 -1.676 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.131 -1.249 4.967 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.106 -1.051 6.443 1.00 0.00 H new ATOM 130 N ILE A 8 -1.293 -4.489 7.709 1.00 0.00 N ATOM 131 CA ILE A 8 -1.453 -5.054 9.050 1.00 0.00 C ATOM 132 C ILE A 8 -0.375 -4.590 10.039 1.00 0.00 C ATOM 133 O ILE A 8 -0.369 -5.060 11.175 1.00 0.00 O ATOM 134 CB ILE A 8 -1.715 -6.579 9.038 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.504 -7.470 8.688 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.952 -6.900 8.173 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.358 -7.831 7.210 1.00 0.00 C ATOM 0 H ILE A 8 -0.445 -4.790 7.228 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.373 -4.628 9.450 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.918 -6.846 10.075 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.404 -6.962 9.011 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.575 -8.393 9.264 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.126 -7.976 8.172 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.825 -6.391 8.583 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.780 -6.560 7.152 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.523 -8.458 7.074 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.244 -8.373 6.879 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.249 -6.920 6.622 1.00 0.00 H new ATOM 149 N LEU A 9 0.474 -3.626 9.673 1.00 0.00 N ATOM 150 CA LEU A 9 1.420 -2.910 10.550 1.00 0.00 C ATOM 151 C LEU A 9 1.663 -1.516 9.955 1.00 0.00 C ATOM 152 O LEU A 9 1.274 -1.247 8.820 1.00 0.00 O ATOM 153 CB LEU A 9 2.739 -3.701 10.711 1.00 0.00 C ATOM 154 CG LEU A 9 2.727 -4.714 11.883 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.036 -6.127 11.396 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.740 -4.336 12.975 1.00 0.00 C ATOM 0 H LEU A 9 0.527 -3.303 8.707 1.00 0.00 H new ATOM 0 HA LEU A 9 0.998 -2.809 11.550 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.945 -4.236 9.784 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.557 -2.997 10.861 1.00 0.00 H new ATOM 0 HG LEU A 9 1.722 -4.684 12.305 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.020 -6.815 12.241 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.286 -6.432 10.666 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.022 -6.145 10.932 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.700 -5.071 13.779 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.743 -4.317 12.550 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.496 -3.351 13.372 1.00 0.00 H new ATOM 168 N PRO A 10 2.246 -0.581 10.712 1.00 0.00 N ATOM 169 CA PRO A 10 2.730 0.684 10.184 1.00 0.00 C ATOM 170 C PRO A 10 4.127 0.498 9.565 1.00 0.00 C ATOM 171 O PRO A 10 4.762 -0.554 9.745 1.00 0.00 O ATOM 172 CB PRO A 10 2.745 1.591 11.410 1.00 0.00 C ATOM 173 CG PRO A 10 3.145 0.638 12.536 1.00 0.00 C ATOM 174 CD PRO A 10 2.523 -0.685 12.130 1.00 0.00 C ATOM 0 HA PRO A 10 2.118 1.099 9.383 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.458 2.408 11.300 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.769 2.042 11.590 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.228 0.559 12.627 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.768 0.978 13.500 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.201 -1.513 12.335 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.609 -0.875 12.693 1.00 0.00 H new ATOM 182 N TYR A 11 4.608 1.505 8.832 1.00 0.00 N ATOM 183 CA TYR A 11 5.920 1.491 8.188 1.00 0.00 C ATOM 184 C TYR A 11 6.506 2.917 8.148 1.00 0.00 C ATOM 185 O TYR A 11 5.914 3.854 8.701 1.00 0.00 O ATOM 186 CB TYR A 11 5.785 0.816 6.811 1.00 0.00 C ATOM 187 CG TYR A 11 7.083 0.524 6.089 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.871 -0.585 6.449 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.501 1.377 5.055 1.00 0.00 C ATOM 190 CE1 TYR A 11 9.068 -0.846 5.760 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.701 1.129 4.376 1.00 0.00 C ATOM 192 CZ TYR A 11 9.494 0.020 4.732 1.00 0.00 C ATOM 193 OH TYR A 11 10.681 -0.203 4.114 1.00 0.00 O ATOM 0 H TYR A 11 4.087 2.366 8.668 1.00 0.00 H new ATOM 0 HA TYR A 11 6.639 0.902 8.758 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.244 -0.121 6.939 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.172 1.454 6.174 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.557 -1.234 7.253 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.895 2.228 4.782 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.662 -1.710 6.018 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.018 1.787 3.581 1.00 0.00 H new ATOM 0 HH TYR A 11 10.827 0.482 3.429 1.00 0.00 H new ATOM 203 N THR A 12 7.691 3.071 7.549 1.00 0.00 N ATOM 204 CA THR A 12 8.485 4.289 7.456 1.00 0.00 C ATOM 205 C THR A 12 8.978 4.427 6.009 1.00 0.00 C ATOM 206 O THR A 12 9.885 3.694 5.604 1.00 0.00 O ATOM 207 CB THR A 12 9.669 4.206 8.446 1.00 0.00 C ATOM 208 OG1 THR A 12 9.210 3.940 9.764 1.00 0.00 O ATOM 209 CG2 THR A 12 10.496 5.500 8.446 1.00 0.00 C ATOM 0 H THR A 12 8.149 2.287 7.084 1.00 0.00 H new ATOM 0 HA THR A 12 7.891 5.165 7.717 1.00 0.00 H new ATOM 0 HB THR A 12 10.306 3.386 8.114 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.976 3.890 10.373 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.320 5.405 9.154 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.894 5.677 7.447 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.862 6.337 8.737 1.00 0.00 H new ATOM 217 N LYS A 13 8.381 5.344 5.237 1.00 0.00 N ATOM 218 CA LYS A 13 8.795 5.561 3.855 1.00 0.00 C ATOM 219 C LYS A 13 10.249 6.030 3.778 1.00 0.00 C ATOM 220 O LYS A 13 10.660 6.836 4.619 1.00 0.00 O ATOM 221 CB LYS A 13 7.854 6.544 3.145 1.00 0.00 C ATOM 222 CG LYS A 13 7.793 7.980 3.696 1.00 0.00 C ATOM 223 CD LYS A 13 7.246 8.959 2.649 1.00 0.00 C ATOM 224 CE LYS A 13 8.225 9.187 1.481 1.00 0.00 C ATOM 225 NZ LYS A 13 7.621 9.994 0.405 1.00 0.00 N ATOM 0 H LYS A 13 7.615 5.941 5.548 1.00 0.00 H new ATOM 0 HA LYS A 13 8.731 4.605 3.335 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.148 6.596 2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.847 6.128 3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.161 8.004 4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.790 8.295 4.005 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.303 8.577 2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.029 9.914 3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.120 9.687 1.850 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.541 8.224 1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.294 10.081 -0.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.753 9.530 0.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.390 10.940 0.769 1.00 0.00 H new ATOM 239 N VAL A 14 10.981 5.631 2.736 1.00 0.00 N ATOM 240 CA VAL A 14 12.285 6.217 2.423 1.00 0.00 C ATOM 241 C VAL A 14 12.124 7.736 2.163 1.00 0.00 C ATOM 242 O VAL A 14 11.142 8.157 1.550 1.00 0.00 O ATOM 243 CB VAL A 14 12.974 5.408 1.286 1.00 0.00 C ATOM 244 CG1 VAL A 14 12.088 4.884 0.152 1.00 0.00 C ATOM 245 CG2 VAL A 14 14.341 5.967 0.860 1.00 0.00 C ATOM 0 H VAL A 14 10.689 4.898 2.090 1.00 0.00 H new ATOM 0 HA VAL A 14 12.968 6.143 3.269 1.00 0.00 H new ATOM 0 HB VAL A 14 13.203 4.467 1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 14 12.701 4.341 -0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.330 4.216 0.561 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.601 5.722 -0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 14 14.755 5.348 0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.220 6.988 0.499 1.00 0.00 H new ATOM 0 HG23 VAL A 14 15.018 5.962 1.714 1.00 0.00 H new ATOM 255 N PRO A 15 13.047 8.600 2.619 1.00 0.00 N ATOM 256 CA PRO A 15 13.033 10.031 2.314 1.00 0.00 C ATOM 257 C PRO A 15 13.441 10.289 0.859 1.00 0.00 C ATOM 258 O PRO A 15 14.435 9.724 0.399 1.00 0.00 O ATOM 259 CB PRO A 15 14.043 10.663 3.282 1.00 0.00 C ATOM 260 CG PRO A 15 14.971 9.508 3.661 1.00 0.00 C ATOM 261 CD PRO A 15 14.083 8.280 3.578 1.00 0.00 C ATOM 0 HA PRO A 15 12.036 10.456 2.432 1.00 0.00 H new ATOM 0 HB2 PRO A 15 14.593 11.477 2.809 1.00 0.00 H new ATOM 0 HB3 PRO A 15 13.547 11.080 4.159 1.00 0.00 H new ATOM 0 HG2 PRO A 15 15.817 9.435 2.978 1.00 0.00 H new ATOM 0 HG3 PRO A 15 15.380 9.637 4.663 1.00 0.00 H new ATOM 0 HD2 PRO A 15 14.653 7.407 3.260 1.00 0.00 H new ATOM 0 HD3 PRO A 15 13.654 8.043 4.551 1.00 0.00 H new ATOM 269 N ASP A 16 12.748 11.221 0.188 1.00 0.00 N ATOM 270 CA ASP A 16 12.966 11.666 -1.203 1.00 0.00 C ATOM 271 C ASP A 16 12.497 10.613 -2.223 1.00 0.00 C ATOM 272 O ASP A 16 13.206 10.284 -3.179 1.00 0.00 O ATOM 273 CB ASP A 16 14.416 12.146 -1.426 1.00 0.00 C ATOM 274 CG ASP A 16 14.584 12.860 -2.767 1.00 0.00 C ATOM 275 OD1 ASP A 16 13.918 13.898 -2.968 1.00 0.00 O ATOM 276 OD2 ASP A 16 15.332 12.349 -3.633 1.00 0.00 O ATOM 0 H ASP A 16 11.972 11.717 0.626 1.00 0.00 H new ATOM 0 HA ASP A 16 12.336 12.538 -1.377 1.00 0.00 H new ATOM 0 HB2 ASP A 16 14.703 12.820 -0.618 1.00 0.00 H new ATOM 0 HB3 ASP A 16 15.091 11.291 -1.383 1.00 0.00 H new ATOM 281 N THR A 17 11.319 10.019 -1.997 1.00 0.00 N ATOM 282 CA THR A 17 10.842 8.840 -2.726 1.00 0.00 C ATOM 283 C THR A 17 9.340 8.897 -2.969 1.00 0.00 C ATOM 284 O THR A 17 8.603 9.677 -2.346 1.00 0.00 O ATOM 285 CB THR A 17 11.172 7.568 -1.924 1.00 0.00 C ATOM 286 OG1 THR A 17 10.313 7.579 -0.802 1.00 0.00 O ATOM 287 CG2 THR A 17 12.664 7.538 -1.573 1.00 0.00 C ATOM 0 H THR A 17 10.661 10.350 -1.291 1.00 0.00 H new ATOM 0 HA THR A 17 11.345 8.823 -3.693 1.00 0.00 H new ATOM 0 HB THR A 17 11.002 6.651 -2.489 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.847 7.632 0.018 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.886 6.634 -1.006 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.254 7.545 -2.490 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.914 8.413 -0.974 1.00 0.00 H new ATOM 295 N ASP A 18 8.891 7.972 -3.808 1.00 0.00 N ATOM 296 CA ASP A 18 7.518 7.859 -4.249 1.00 0.00 C ATOM 297 C ASP A 18 6.709 7.028 -3.237 1.00 0.00 C ATOM 298 O ASP A 18 5.511 6.848 -3.425 1.00 0.00 O ATOM 299 CB ASP A 18 7.499 7.264 -5.670 1.00 0.00 C ATOM 300 CG ASP A 18 8.294 8.062 -6.721 1.00 0.00 C ATOM 301 OD1 ASP A 18 8.877 9.124 -6.419 1.00 0.00 O ATOM 302 OD2 ASP A 18 8.473 7.532 -7.849 1.00 0.00 O ATOM 0 H ASP A 18 9.498 7.258 -4.210 1.00 0.00 H new ATOM 0 HA ASP A 18 7.043 8.839 -4.295 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.897 6.250 -5.628 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.463 7.187 -6.001 1.00 0.00 H new ATOM 307 N GLU A 19 7.320 6.528 -2.152 1.00 0.00 N ATOM 308 CA GLU A 19 6.632 5.852 -1.048 1.00 0.00 C ATOM 309 C GLU A 19 5.707 6.822 -0.293 1.00 0.00 C ATOM 310 O GLU A 19 5.792 8.050 -0.445 1.00 0.00 O ATOM 311 CB GLU A 19 7.642 5.232 -0.063 1.00 0.00 C ATOM 312 CG GLU A 19 8.213 3.856 -0.416 1.00 0.00 C ATOM 313 CD GLU A 19 8.563 3.108 0.879 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.635 3.347 1.474 1.00 0.00 O ATOM 315 OE2 GLU A 19 7.694 2.360 1.386 1.00 0.00 O ATOM 0 H GLU A 19 8.329 6.585 -2.017 1.00 0.00 H new ATOM 0 HA GLU A 19 6.028 5.056 -1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.476 5.925 0.046 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.160 5.157 0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.487 3.285 -0.995 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.101 3.966 -1.038 1.00 0.00 H new ATOM 322 N ILE A 20 4.850 6.269 0.573 1.00 0.00 N ATOM 323 CA ILE A 20 3.826 6.967 1.347 1.00 0.00 C ATOM 324 C ILE A 20 3.730 6.369 2.757 1.00 0.00 C ATOM 325 O ILE A 20 3.540 5.165 2.923 1.00 0.00 O ATOM 326 CB ILE A 20 2.469 6.918 0.609 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.129 5.526 0.011 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.448 7.991 -0.489 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.679 5.402 -0.473 1.00 0.00 C ATOM 0 H ILE A 20 4.856 5.266 0.760 1.00 0.00 H new ATOM 0 HA ILE A 20 4.106 8.015 1.450 1.00 0.00 H new ATOM 0 HB ILE A 20 1.698 7.116 1.353 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.800 5.325 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.319 4.761 0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.492 7.959 -1.011 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.583 8.975 -0.039 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.255 7.803 -1.197 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.515 4.403 -0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.001 5.571 0.363 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.490 6.144 -1.249 1.00 0.00 H new ATOM 341 N SER A 21 3.913 7.198 3.786 1.00 0.00 N ATOM 342 CA SER A 21 3.816 6.792 5.183 1.00 0.00 C ATOM 343 C SER A 21 2.407 6.258 5.478 1.00 0.00 C ATOM 344 O SER A 21 1.430 6.971 5.254 1.00 0.00 O ATOM 345 CB SER A 21 4.209 7.957 6.098 1.00 0.00 C ATOM 346 OG SER A 21 4.058 9.215 5.460 1.00 0.00 O ATOM 0 H SER A 21 4.136 8.186 3.667 1.00 0.00 H new ATOM 0 HA SER A 21 4.515 5.980 5.382 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.595 7.932 6.998 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.245 7.834 6.415 1.00 0.00 H new ATOM 0 HG SER A 21 4.318 9.929 6.079 1.00 0.00 H new ATOM 352 N PHE A 22 2.283 5.030 5.989 1.00 0.00 N ATOM 353 CA PHE A 22 0.996 4.364 6.229 1.00 0.00 C ATOM 354 C PHE A 22 0.980 3.665 7.586 1.00 0.00 C ATOM 355 O PHE A 22 2.025 3.459 8.214 1.00 0.00 O ATOM 356 CB PHE A 22 0.641 3.391 5.085 1.00 0.00 C ATOM 357 CG PHE A 22 1.627 2.267 4.806 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.840 1.235 5.745 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.316 2.230 3.578 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.789 0.229 5.493 1.00 0.00 C ATOM 361 CE2 PHE A 22 3.246 1.208 3.316 1.00 0.00 C ATOM 362 CZ PHE A 22 3.502 0.220 4.280 1.00 0.00 C ATOM 0 H PHE A 22 3.086 4.460 6.253 1.00 0.00 H new ATOM 0 HA PHE A 22 0.225 5.134 6.248 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.328 2.944 5.308 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.521 3.972 4.171 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.271 1.218 6.663 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.129 2.990 2.834 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.971 -0.538 6.231 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.765 1.183 2.369 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.243 -0.543 4.091 1.00 0.00 H new ATOM 372 N LEU A 23 -0.217 3.298 8.049 1.00 0.00 N ATOM 373 CA LEU A 23 -0.442 2.692 9.360 1.00 0.00 C ATOM 374 C LEU A 23 -0.937 1.249 9.226 1.00 0.00 C ATOM 375 O LEU A 23 -1.398 0.821 8.167 1.00 0.00 O ATOM 376 CB LEU A 23 -1.482 3.511 10.153 1.00 0.00 C ATOM 377 CG LEU A 23 -1.065 4.885 10.705 1.00 0.00 C ATOM 378 CD1 LEU A 23 0.181 4.785 11.597 1.00 0.00 C ATOM 379 CD2 LEU A 23 -0.886 5.957 9.625 1.00 0.00 C ATOM 0 H LEU A 23 -1.075 3.417 7.510 1.00 0.00 H new ATOM 0 HA LEU A 23 0.510 2.689 9.891 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.348 3.661 9.508 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.813 2.902 10.994 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.902 5.215 11.320 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.444 5.776 11.967 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.027 4.126 12.440 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.012 4.382 11.018 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.592 6.897 10.091 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.113 5.642 8.924 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.826 6.095 9.090 1.00 0.00 H new ATOM 391 N LYS A 24 -0.921 0.508 10.346 1.00 0.00 N ATOM 392 CA LYS A 24 -1.772 -0.679 10.485 1.00 0.00 C ATOM 393 C LYS A 24 -3.209 -0.242 10.232 1.00 0.00 C ATOM 394 O LYS A 24 -3.607 0.820 10.719 1.00 0.00 O ATOM 395 CB LYS A 24 -1.655 -1.285 11.898 1.00 0.00 C ATOM 396 CG LYS A 24 -2.486 -2.576 12.083 1.00 0.00 C ATOM 397 CD LYS A 24 -2.061 -3.379 13.327 1.00 0.00 C ATOM 398 CE LYS A 24 -2.521 -4.848 13.310 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.840 -5.075 13.932 1.00 0.00 N ATOM 0 H LYS A 24 -0.336 0.708 11.157 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.460 -1.443 9.773 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.608 -1.503 12.106 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.978 -0.545 12.630 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.541 -2.316 12.166 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.380 -3.202 11.197 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.975 -3.350 13.412 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.464 -2.893 14.216 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.554 -5.195 12.277 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.778 -5.456 13.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.078 -6.086 13.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.810 -4.776 14.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.562 -4.523 13.426 1.00 0.00 H new ATOM 413 N GLY A 25 -3.984 -1.070 9.541 1.00 0.00 N ATOM 414 CA GLY A 25 -5.396 -0.823 9.345 1.00 0.00 C ATOM 415 C GLY A 25 -5.676 0.072 8.147 1.00 0.00 C ATOM 416 O GLY A 25 -6.844 0.398 7.937 1.00 0.00 O ATOM 0 H GLY A 25 -3.646 -1.928 9.104 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.912 -1.774 9.211 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.808 -0.361 10.242 1.00 0.00 H new ATOM 420 N ASP A 26 -4.678 0.439 7.343 1.00 0.00 N ATOM 421 CA ASP A 26 -4.918 1.127 6.075 1.00 0.00 C ATOM 422 C ASP A 26 -5.257 0.121 4.975 1.00 0.00 C ATOM 423 O ASP A 26 -5.153 -1.094 5.175 1.00 0.00 O ATOM 424 CB ASP A 26 -3.718 2.012 5.698 1.00 0.00 C ATOM 425 CG ASP A 26 -3.719 3.347 6.449 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.807 3.812 6.868 1.00 0.00 O ATOM 427 OD2 ASP A 26 -2.611 3.928 6.563 1.00 0.00 O ATOM 0 H ASP A 26 -3.693 0.271 7.548 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.779 1.786 6.191 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.793 1.477 5.914 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.733 2.202 4.625 1.00 0.00 H new ATOM 432 N MET A 27 -5.702 0.611 3.815 1.00 0.00 N ATOM 433 CA MET A 27 -6.169 -0.194 2.704 1.00 0.00 C ATOM 434 C MET A 27 -5.759 0.431 1.387 1.00 0.00 C ATOM 435 O MET A 27 -5.635 1.655 1.293 1.00 0.00 O ATOM 436 CB MET A 27 -7.692 -0.296 2.732 1.00 0.00 C ATOM 437 CG MET A 27 -8.065 -1.702 2.303 1.00 0.00 C ATOM 438 SD MET A 27 -9.835 -1.969 2.108 1.00 0.00 S ATOM 439 CE MET A 27 -9.805 -2.554 0.393 1.00 0.00 C ATOM 0 H MET A 27 -5.745 1.612 3.626 1.00 0.00 H new ATOM 0 HA MET A 27 -5.724 -1.185 2.797 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.071 -0.087 3.732 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.137 0.440 2.062 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.569 -1.925 1.358 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.681 -2.408 3.039 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.814 -2.526 -0.019 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.154 -1.911 -0.199 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.429 -3.577 0.364 1.00 0.00 H new ATOM 449 N PHE A 28 -5.584 -0.420 0.381 1.00 0.00 N ATOM 450 CA PHE A 28 -4.965 -0.050 -0.875 1.00 0.00 C ATOM 451 C PHE A 28 -5.695 -0.667 -2.057 1.00 0.00 C ATOM 452 O PHE A 28 -6.608 -1.481 -1.887 1.00 0.00 O ATOM 453 CB PHE A 28 -3.481 -0.450 -0.858 1.00 0.00 C ATOM 454 CG PHE A 28 -2.730 0.054 0.350 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.127 1.325 0.341 1.00 0.00 C ATOM 456 CD2 PHE A 28 -2.686 -0.737 1.507 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.415 1.771 1.467 1.00 0.00 C ATOM 458 CE2 PHE A 28 -2.050 -0.249 2.654 1.00 0.00 C ATOM 459 CZ PHE A 28 -1.370 0.978 2.622 1.00 0.00 C ATOM 0 H PHE A 28 -5.874 -1.397 0.421 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.033 1.031 -0.993 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.407 -1.537 -0.894 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -3.001 -0.068 -1.759 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.211 1.957 -0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.140 -1.717 1.513 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.904 2.722 1.443 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.083 -0.820 3.570 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.813 1.311 3.485 1.00 0.00 H new ATOM 469 N ILE A 29 -5.267 -0.264 -3.252 1.00 0.00 N ATOM 470 CA ILE A 29 -5.715 -0.772 -4.538 1.00 0.00 C ATOM 471 C ILE A 29 -4.478 -0.987 -5.409 1.00 0.00 C ATOM 472 O ILE A 29 -3.603 -0.124 -5.451 1.00 0.00 O ATOM 473 CB ILE A 29 -6.747 0.190 -5.166 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.133 1.559 -5.531 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.946 0.384 -4.219 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.164 2.559 -6.043 1.00 0.00 C ATOM 0 H ILE A 29 -4.560 0.465 -3.349 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.231 -1.726 -4.433 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.087 -0.270 -6.094 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.638 1.974 -4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.366 1.415 -6.292 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.664 1.065 -4.676 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.424 -0.578 -4.035 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.599 0.803 -3.274 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.670 3.501 -6.282 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.642 2.162 -6.939 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.918 2.730 -5.275 1.00 0.00 H new ATOM 488 N VAL A 30 -4.376 -2.112 -6.110 1.00 0.00 N ATOM 489 CA VAL A 30 -3.288 -2.408 -7.033 1.00 0.00 C ATOM 490 C VAL A 30 -3.465 -1.461 -8.218 1.00 0.00 C ATOM 491 O VAL A 30 -4.496 -1.508 -8.894 1.00 0.00 O ATOM 492 CB VAL A 30 -3.330 -3.899 -7.451 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.248 -4.310 -8.454 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.188 -4.818 -6.239 1.00 0.00 C ATOM 0 H VAL A 30 -5.066 -2.861 -6.050 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.309 -2.255 -6.579 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.302 -4.008 -7.931 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.354 -5.369 -8.689 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.356 -3.723 -9.366 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.264 -4.131 -8.021 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.221 -5.858 -6.565 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.237 -4.623 -5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.005 -4.630 -5.542 1.00 0.00 H new ATOM 504 N HIS A 31 -2.506 -0.566 -8.474 1.00 0.00 N ATOM 505 CA HIS A 31 -2.580 0.378 -9.590 1.00 0.00 C ATOM 506 C HIS A 31 -1.499 0.136 -10.640 1.00 0.00 C ATOM 507 O HIS A 31 -1.676 0.530 -11.792 1.00 0.00 O ATOM 508 CB HIS A 31 -2.547 1.825 -9.079 1.00 0.00 C ATOM 509 CG HIS A 31 -3.868 2.529 -9.229 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.619 2.637 -10.377 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.480 3.271 -8.266 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.683 3.408 -10.109 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.639 3.816 -8.832 1.00 0.00 N ATOM 0 H HIS A 31 -1.658 -0.477 -7.914 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.534 0.208 -10.088 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.257 1.827 -8.028 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.782 2.379 -9.622 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.135 3.413 -7.252 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.459 3.662 -10.816 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.321 4.411 -8.362 1.00 0.00 H new ATOM 521 N ASN A 32 -0.408 -0.539 -10.282 1.00 0.00 N ATOM 522 CA ASN A 32 0.527 -1.145 -11.221 1.00 0.00 C ATOM 523 C ASN A 32 1.193 -2.329 -10.522 1.00 0.00 C ATOM 524 O ASN A 32 0.923 -2.588 -9.345 1.00 0.00 O ATOM 525 CB ASN A 32 1.574 -0.121 -11.684 1.00 0.00 C ATOM 526 CG ASN A 32 2.077 -0.433 -13.085 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.325 -0.321 -14.049 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.326 -0.838 -13.230 1.00 0.00 N ATOM 0 H ASN A 32 -0.146 -0.682 -9.307 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.002 -1.487 -12.111 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.140 0.879 -11.666 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.413 -0.116 -10.988 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.684 -1.065 -14.158 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.932 -0.923 -12.414 1.00 0.00 H new ATOM 535 N GLU A 33 2.130 -2.993 -11.192 1.00 0.00 N ATOM 536 CA GLU A 33 2.924 -4.113 -10.673 1.00 0.00 C ATOM 537 C GLU A 33 4.376 -3.877 -11.094 1.00 0.00 C ATOM 538 O GLU A 33 4.630 -3.613 -12.275 1.00 0.00 O ATOM 539 CB GLU A 33 2.369 -5.434 -11.229 1.00 0.00 C ATOM 540 CG GLU A 33 1.075 -5.854 -10.507 1.00 0.00 C ATOM 541 CD GLU A 33 0.103 -6.693 -11.341 1.00 0.00 C ATOM 542 OE1 GLU A 33 0.199 -6.770 -12.585 1.00 0.00 O ATOM 543 OE2 GLU A 33 -0.917 -7.175 -10.796 1.00 0.00 O ATOM 0 H GLU A 33 2.371 -2.758 -12.155 1.00 0.00 H new ATOM 0 HA GLU A 33 2.873 -4.176 -9.586 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.173 -5.326 -12.296 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.118 -6.218 -11.120 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.344 -6.419 -9.615 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.558 -4.955 -10.171 1.00 0.00 H new ATOM 550 N LEU A 34 5.299 -3.848 -10.129 1.00 0.00 N ATOM 551 CA LEU A 34 6.739 -3.716 -10.365 1.00 0.00 C ATOM 552 C LEU A 34 7.396 -5.092 -10.176 1.00 0.00 C ATOM 553 O LEU A 34 6.706 -6.119 -10.134 1.00 0.00 O ATOM 554 CB LEU A 34 7.336 -2.618 -9.463 1.00 0.00 C ATOM 555 CG LEU A 34 6.665 -1.238 -9.631 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.552 -0.516 -8.293 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.365 -0.329 -10.627 1.00 0.00 C ATOM 0 H LEU A 34 5.060 -3.917 -9.140 1.00 0.00 H new ATOM 0 HA LEU A 34 6.936 -3.395 -11.388 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.249 -2.929 -8.422 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.400 -2.523 -9.679 1.00 0.00 H new ATOM 0 HG LEU A 34 5.674 -1.453 -10.030 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.076 0.453 -8.442 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.952 -1.114 -7.607 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.547 -0.371 -7.873 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.834 0.621 -10.689 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.389 -0.151 -10.300 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.375 -0.804 -11.608 1.00 0.00 H new ATOM 569 N GLU A 35 8.728 -5.137 -10.125 1.00 0.00 N ATOM 570 CA GLU A 35 9.540 -6.353 -10.170 1.00 0.00 C ATOM 571 C GLU A 35 10.650 -6.251 -9.124 1.00 0.00 C ATOM 572 O GLU A 35 11.845 -6.344 -9.415 1.00 0.00 O ATOM 573 CB GLU A 35 10.139 -6.510 -11.568 1.00 0.00 C ATOM 574 CG GLU A 35 9.096 -6.735 -12.663 1.00 0.00 C ATOM 575 CD GLU A 35 9.711 -6.619 -14.056 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.859 -7.062 -14.253 1.00 0.00 O ATOM 577 OE2 GLU A 35 9.033 -6.102 -14.978 1.00 0.00 O ATOM 0 H GLU A 35 9.294 -4.292 -10.048 1.00 0.00 H new ATOM 0 HA GLU A 35 8.923 -7.225 -9.952 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.718 -5.618 -11.808 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.834 -7.349 -11.563 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.648 -7.722 -12.543 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.293 -6.006 -12.557 1.00 0.00 H new ATOM 584 N ASP A 36 10.236 -5.943 -7.905 1.00 0.00 N ATOM 585 CA ASP A 36 11.123 -5.689 -6.760 1.00 0.00 C ATOM 586 C ASP A 36 10.321 -5.872 -5.456 1.00 0.00 C ATOM 587 O ASP A 36 10.590 -5.249 -4.436 1.00 0.00 O ATOM 588 CB ASP A 36 11.755 -4.290 -6.908 1.00 0.00 C ATOM 589 CG ASP A 36 13.096 -4.072 -6.187 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.338 -4.694 -5.119 1.00 0.00 O ATOM 591 OD2 ASP A 36 13.887 -3.253 -6.695 1.00 0.00 O ATOM 0 H ASP A 36 9.247 -5.858 -7.669 1.00 0.00 H new ATOM 0 HA ASP A 36 11.948 -6.401 -6.727 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.900 -4.090 -7.970 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.043 -3.552 -6.539 1.00 0.00 H new ATOM 596 N GLY A 37 9.217 -6.631 -5.495 1.00 0.00 N ATOM 597 CA GLY A 37 8.272 -6.783 -4.378 1.00 0.00 C ATOM 598 C GLY A 37 7.472 -5.511 -4.057 1.00 0.00 C ATOM 599 O GLY A 37 6.648 -5.512 -3.136 1.00 0.00 O ATOM 0 H GLY A 37 8.950 -7.168 -6.320 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.576 -7.588 -4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.823 -7.087 -3.488 1.00 0.00 H new ATOM 603 N TRP A 38 7.743 -4.414 -4.772 1.00 0.00 N ATOM 604 CA TRP A 38 7.050 -3.153 -4.620 1.00 0.00 C ATOM 605 C TRP A 38 5.794 -3.124 -5.492 1.00 0.00 C ATOM 606 O TRP A 38 5.770 -3.690 -6.589 1.00 0.00 O ATOM 607 CB TRP A 38 8.001 -2.000 -4.970 1.00 0.00 C ATOM 608 CG TRP A 38 9.062 -1.745 -3.939 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.339 -2.192 -3.907 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.877 -1.035 -2.688 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.940 -1.819 -2.718 1.00 0.00 N ATOM 612 CE2 TRP A 38 10.061 -1.137 -1.907 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.789 -0.347 -2.131 1.00 0.00 C ATOM 614 CZ2 TRP A 38 10.141 -0.623 -0.607 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.841 0.167 -0.829 1.00 0.00 C ATOM 616 CH2 TRP A 38 9.014 0.012 -0.060 1.00 0.00 C ATOM 0 H TRP A 38 8.470 -4.389 -5.487 1.00 0.00 H new ATOM 0 HA TRP A 38 6.732 -3.037 -3.584 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.481 -2.217 -5.924 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.417 -1.090 -5.107 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.818 -2.756 -4.693 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.909 -2.023 -2.474 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.893 -0.211 -2.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.053 -0.713 -0.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.986 0.680 -0.415 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.045 0.383 0.954 1.00 0.00 H new ATOM 627 N MET A 39 4.773 -2.388 -5.047 1.00 0.00 N ATOM 628 CA MET A 39 3.562 -2.117 -5.803 1.00 0.00 C ATOM 629 C MET A 39 3.203 -0.641 -5.654 1.00 0.00 C ATOM 630 O MET A 39 3.209 -0.087 -4.557 1.00 0.00 O ATOM 631 CB MET A 39 2.394 -2.964 -5.300 1.00 0.00 C ATOM 632 CG MET A 39 2.624 -4.472 -5.448 1.00 0.00 C ATOM 633 SD MET A 39 1.334 -5.493 -4.687 1.00 0.00 S ATOM 634 CE MET A 39 1.733 -5.166 -2.949 1.00 0.00 C ATOM 0 H MET A 39 4.772 -1.955 -4.124 1.00 0.00 H new ATOM 0 HA MET A 39 3.745 -2.367 -6.848 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.214 -2.733 -4.250 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.493 -2.687 -5.846 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.689 -4.717 -6.508 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.585 -4.728 -5.003 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.015 -6.098 -2.459 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.562 -4.461 -2.893 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.862 -4.743 -2.449 1.00 0.00 H new ATOM 644 N TRP A 40 2.839 -0.030 -6.770 1.00 0.00 N ATOM 645 CA TRP A 40 2.218 1.272 -6.862 1.00 0.00 C ATOM 646 C TRP A 40 0.729 1.125 -6.566 1.00 0.00 C ATOM 647 O TRP A 40 0.045 0.281 -7.168 1.00 0.00 O ATOM 648 CB TRP A 40 2.422 1.821 -8.275 1.00 0.00 C ATOM 649 CG TRP A 40 2.092 3.270 -8.401 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.852 3.804 -8.434 1.00 0.00 C ATOM 651 CD2 TRP A 40 3.011 4.396 -8.405 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.935 5.178 -8.486 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.251 5.602 -8.450 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.415 4.501 -8.297 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.868 6.861 -8.390 1.00 0.00 C ATOM 656 CZ3 TRP A 40 5.039 5.762 -8.218 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.269 6.941 -8.266 1.00 0.00 C ATOM 0 H TRP A 40 2.979 -0.458 -7.685 1.00 0.00 H new ATOM 0 HA TRP A 40 2.664 1.960 -6.144 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.459 1.665 -8.571 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.803 1.253 -8.970 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.068 3.238 -8.421 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.130 5.802 -8.544 1.00 0.00 H new ATOM 0 HE3 TRP A 40 5.017 3.605 -8.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.274 7.761 -8.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.113 5.825 -8.120 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.752 7.905 -8.208 1.00 0.00 H new ATOM 668 N VAL A 41 0.217 1.957 -5.664 1.00 0.00 N ATOM 669 CA VAL A 41 -1.141 1.875 -5.148 1.00 0.00 C ATOM 670 C VAL A 41 -1.734 3.275 -4.936 1.00 0.00 C ATOM 671 O VAL A 41 -1.093 4.288 -5.237 1.00 0.00 O ATOM 672 CB VAL A 41 -1.141 1.031 -3.852 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.595 -0.393 -4.033 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.351 1.698 -2.722 1.00 0.00 C ATOM 0 H VAL A 41 0.752 2.727 -5.262 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.782 1.379 -5.877 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.196 0.966 -3.588 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.628 -0.919 -3.079 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.204 -0.926 -4.763 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.435 -0.346 -4.385 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.381 1.066 -1.834 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.684 1.836 -3.034 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.793 2.668 -2.492 1.00 0.00 H new ATOM 684 N THR A 42 -2.953 3.327 -4.397 1.00 0.00 N ATOM 685 CA THR A 42 -3.489 4.452 -3.640 1.00 0.00 C ATOM 686 C THR A 42 -3.778 3.916 -2.236 1.00 0.00 C ATOM 687 O THR A 42 -4.309 2.808 -2.134 1.00 0.00 O ATOM 688 CB THR A 42 -4.767 4.993 -4.307 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.523 5.338 -5.658 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.342 6.209 -3.581 1.00 0.00 C ATOM 0 H THR A 42 -3.616 2.557 -4.481 1.00 0.00 H new ATOM 0 HA THR A 42 -2.786 5.284 -3.602 1.00 0.00 H new ATOM 0 HB THR A 42 -5.500 4.188 -4.253 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.348 5.678 -6.063 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.242 6.548 -4.095 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.591 5.936 -2.555 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.604 7.011 -3.574 1.00 0.00 H new ATOM 698 N ASN A 43 -3.426 4.658 -1.182 1.00 0.00 N ATOM 699 CA ASN A 43 -3.858 4.456 0.196 1.00 0.00 C ATOM 700 C ASN A 43 -5.156 5.223 0.401 1.00 0.00 C ATOM 701 O ASN A 43 -5.185 6.459 0.359 1.00 0.00 O ATOM 702 CB ASN A 43 -2.833 5.000 1.200 1.00 0.00 C ATOM 703 CG ASN A 43 -3.181 4.594 2.643 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.321 4.270 2.977 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.223 4.646 3.550 1.00 0.00 N ATOM 0 H ASN A 43 -2.799 5.457 -1.277 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.977 3.386 0.363 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.841 4.627 0.946 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.793 6.087 1.127 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.429 4.418 4.523 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.277 4.914 3.278 1.00 0.00 H new ATOM 712 N LEU A 44 -6.241 4.499 0.647 1.00 0.00 N ATOM 713 CA LEU A 44 -7.551 5.117 0.796 1.00 0.00 C ATOM 714 C LEU A 44 -7.686 5.941 2.085 1.00 0.00 C ATOM 715 O LEU A 44 -8.731 6.555 2.283 1.00 0.00 O ATOM 716 CB LEU A 44 -8.666 4.066 0.688 1.00 0.00 C ATOM 717 CG LEU A 44 -8.624 3.181 -0.574 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.957 2.445 -0.696 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.372 3.952 -1.875 1.00 0.00 C ATOM 0 H LEU A 44 -6.239 3.484 0.747 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.657 5.823 -0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.619 3.420 1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.628 4.578 0.720 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.782 2.500 -0.448 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.944 1.814 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.113 1.825 0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.767 3.170 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.357 3.256 -2.714 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.166 4.683 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.413 4.466 -1.813 1.00 0.00 H new ATOM 731 N ARG A 45 -6.683 5.987 2.977 1.00 0.00 N ATOM 732 CA ARG A 45 -6.783 6.808 4.188 1.00 0.00 C ATOM 733 C ARG A 45 -6.935 8.295 3.883 1.00 0.00 C ATOM 734 O ARG A 45 -7.511 9.010 4.705 1.00 0.00 O ATOM 735 CB ARG A 45 -5.581 6.574 5.120 1.00 0.00 C ATOM 736 CG ARG A 45 -4.317 7.378 4.781 1.00 0.00 C ATOM 737 CD ARG A 45 -3.186 7.080 5.761 1.00 0.00 C ATOM 738 NE ARG A 45 -2.022 7.922 5.458 1.00 0.00 N ATOM 739 CZ ARG A 45 -1.312 8.696 6.279 1.00 0.00 C ATOM 740 NH1 ARG A 45 -1.528 8.640 7.592 1.00 0.00 N ATOM 741 NH2 ARG A 45 -0.397 9.510 5.768 1.00 0.00 N ATOM 0 H ARG A 45 -5.807 5.473 2.883 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.692 6.489 4.698 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.881 6.815 6.140 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.331 5.513 5.103 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.994 7.140 3.768 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.546 8.444 4.801 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.521 7.263 6.782 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.909 6.027 5.700 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.714 7.914 4.486 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.235 8.007 7.966 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.987 9.231 8.224 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.245 9.537 4.760 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.154 10.108 6.383 1.00 0.00 H new ATOM 755 N THR A 46 -6.358 8.787 2.786 1.00 0.00 N ATOM 756 CA THR A 46 -6.358 10.212 2.472 1.00 0.00 C ATOM 757 C THR A 46 -6.092 10.453 0.980 1.00 0.00 C ATOM 758 O THR A 46 -5.802 11.582 0.598 1.00 0.00 O ATOM 759 CB THR A 46 -5.401 10.940 3.452 1.00 0.00 C ATOM 760 OG1 THR A 46 -5.700 12.307 3.613 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.918 10.821 3.109 1.00 0.00 C ATOM 0 H THR A 46 -5.880 8.210 2.094 1.00 0.00 H new ATOM 0 HA THR A 46 -7.344 10.649 2.628 1.00 0.00 H new ATOM 0 HB THR A 46 -5.580 10.407 4.386 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.065 12.709 4.242 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.329 11.361 3.850 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.627 9.770 3.110 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.738 11.246 2.122 1.00 0.00 H new ATOM 769 N ASP A 47 -6.163 9.401 0.148 1.00 0.00 N ATOM 770 CA ASP A 47 -6.024 9.478 -1.309 1.00 0.00 C ATOM 771 C ASP A 47 -4.574 9.710 -1.749 1.00 0.00 C ATOM 772 O ASP A 47 -4.298 10.164 -2.863 1.00 0.00 O ATOM 773 CB ASP A 47 -7.011 10.515 -1.892 1.00 0.00 C ATOM 774 CG ASP A 47 -7.448 10.187 -3.310 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.607 8.989 -3.622 1.00 0.00 O ATOM 776 OD2 ASP A 47 -7.724 11.125 -4.092 1.00 0.00 O ATOM 0 H ASP A 47 -6.323 8.451 0.482 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.292 8.507 -1.725 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.891 10.572 -1.251 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.544 11.500 -1.880 1.00 0.00 H new ATOM 781 N GLU A 48 -3.634 9.408 -0.851 1.00 0.00 N ATOM 782 CA GLU A 48 -2.205 9.314 -1.113 1.00 0.00 C ATOM 783 C GLU A 48 -1.986 8.206 -2.143 1.00 0.00 C ATOM 784 O GLU A 48 -2.553 7.123 -2.016 1.00 0.00 O ATOM 785 CB GLU A 48 -1.486 8.944 0.199 1.00 0.00 C ATOM 786 CG GLU A 48 -1.175 10.187 1.036 1.00 0.00 C ATOM 787 CD GLU A 48 -0.747 9.884 2.476 1.00 0.00 C ATOM 788 OE1 GLU A 48 -1.040 8.781 3.004 1.00 0.00 O ATOM 789 OE2 GLU A 48 -0.173 10.773 3.134 1.00 0.00 O ATOM 0 H GLU A 48 -3.864 9.214 0.124 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.814 10.260 -1.488 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.109 8.261 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.560 8.416 -0.028 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.383 10.753 0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.057 10.826 1.058 1.00 0.00 H new ATOM 796 N GLN A 49 -1.117 8.436 -3.126 1.00 0.00 N ATOM 797 CA GLN A 49 -0.686 7.426 -4.093 1.00 0.00 C ATOM 798 C GLN A 49 0.816 7.221 -3.974 1.00 0.00 C ATOM 799 O GLN A 49 1.511 8.110 -3.471 1.00 0.00 O ATOM 800 CB GLN A 49 -1.022 7.896 -5.514 1.00 0.00 C ATOM 801 CG GLN A 49 -2.532 7.990 -5.769 1.00 0.00 C ATOM 802 CD GLN A 49 -2.901 9.169 -6.667 1.00 0.00 C ATOM 803 OE1 GLN A 49 -2.591 10.324 -6.369 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.603 8.924 -7.762 1.00 0.00 N ATOM 0 H GLN A 49 -0.684 9.347 -3.276 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.202 6.488 -3.889 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.568 8.872 -5.686 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.579 7.207 -6.234 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.878 7.065 -6.229 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.053 8.086 -4.816 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.856 7.965 -8.002 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.891 9.694 -8.366 1.00 0.00 H new ATOM 813 N GLY A 50 1.300 6.067 -4.435 1.00 0.00 N ATOM 814 CA GLY A 50 2.719 5.771 -4.443 1.00 0.00 C ATOM 815 C GLY A 50 2.994 4.364 -3.963 1.00 0.00 C ATOM 816 O GLY A 50 2.170 3.465 -4.137 1.00 0.00 O ATOM 0 H GLY A 50 0.716 5.319 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.112 5.896 -5.452 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.244 6.483 -3.806 1.00 0.00 H new ATOM 820 N LEU A 51 4.192 4.168 -3.418 1.00 0.00 N ATOM 821 CA LEU A 51 4.803 2.856 -3.265 1.00 0.00 C ATOM 822 C LEU A 51 4.527 2.285 -1.884 1.00 0.00 C ATOM 823 O LEU A 51 4.589 2.994 -0.872 1.00 0.00 O ATOM 824 CB LEU A 51 6.321 2.963 -3.519 1.00 0.00 C ATOM 825 CG LEU A 51 6.672 2.918 -5.008 1.00 0.00 C ATOM 826 CD1 LEU A 51 6.634 1.520 -5.593 1.00 0.00 C ATOM 827 CD2 LEU A 51 5.925 3.893 -5.837 1.00 0.00 C ATOM 0 H LEU A 51 4.772 4.930 -3.066 1.00 0.00 H new ATOM 0 HA LEU A 51 4.366 2.176 -3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.693 3.893 -3.090 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.830 2.148 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 51 7.713 3.240 -5.046 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.893 1.561 -6.651 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.350 0.887 -5.069 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.632 1.106 -5.480 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.232 3.796 -6.878 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.856 3.697 -5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.137 4.904 -5.489 1.00 0.00 H new ATOM 839 N ILE A 52 4.294 0.974 -1.868 1.00 0.00 N ATOM 840 CA ILE A 52 4.184 0.110 -0.692 1.00 0.00 C ATOM 841 C ILE A 52 4.810 -1.251 -1.060 1.00 0.00 C ATOM 842 O ILE A 52 4.886 -1.592 -2.248 1.00 0.00 O ATOM 843 CB ILE A 52 2.708 -0.047 -0.238 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.862 -0.900 -1.202 1.00 0.00 C ATOM 845 CG2 ILE A 52 1.999 1.306 -0.042 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.810 -2.387 -0.838 1.00 0.00 C ATOM 0 H ILE A 52 4.168 0.451 -2.735 1.00 0.00 H new ATOM 0 HA ILE A 52 4.713 0.552 0.152 1.00 0.00 H new ATOM 0 HB ILE A 52 2.779 -0.563 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.846 -0.506 -1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.264 -0.797 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.970 1.135 0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.522 1.884 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.002 1.858 -0.982 1.00 0.00 H new ATOM 0 HD11 ILE A 52 1.195 -2.918 -1.565 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.819 -2.799 -0.846 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.379 -2.503 0.156 1.00 0.00 H new ATOM 858 N VAL A 53 5.251 -2.024 -0.065 1.00 0.00 N ATOM 859 CA VAL A 53 5.872 -3.333 -0.266 1.00 0.00 C ATOM 860 C VAL A 53 4.858 -4.434 0.066 1.00 0.00 C ATOM 861 O VAL A 53 4.053 -4.278 0.987 1.00 0.00 O ATOM 862 CB VAL A 53 7.188 -3.394 0.542 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.962 -3.414 2.062 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.074 -4.573 0.125 1.00 0.00 C ATOM 0 H VAL A 53 5.185 -1.753 0.916 1.00 0.00 H new ATOM 0 HA VAL A 53 6.150 -3.496 -1.307 1.00 0.00 H new ATOM 0 HB VAL A 53 7.712 -2.469 0.300 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.924 -3.457 2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.432 -2.510 2.363 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.369 -4.289 2.330 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.986 -4.572 0.722 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.536 -5.507 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.331 -4.480 -0.930 1.00 0.00 H new ATOM 874 N GLU A 54 4.910 -5.556 -0.657 1.00 0.00 N ATOM 875 CA GLU A 54 3.999 -6.686 -0.476 1.00 0.00 C ATOM 876 C GLU A 54 4.205 -7.411 0.857 1.00 0.00 C ATOM 877 O GLU A 54 3.326 -8.138 1.313 1.00 0.00 O ATOM 878 CB GLU A 54 4.181 -7.653 -1.652 1.00 0.00 C ATOM 879 CG GLU A 54 5.544 -8.374 -1.650 1.00 0.00 C ATOM 880 CD GLU A 54 5.819 -9.168 -2.928 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.163 -8.909 -3.965 1.00 0.00 O ATOM 882 OE2 GLU A 54 6.744 -10.006 -2.890 1.00 0.00 O ATOM 0 H GLU A 54 5.597 -5.706 -1.396 1.00 0.00 H new ATOM 0 HA GLU A 54 2.980 -6.300 -0.453 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.385 -8.397 -1.627 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.072 -7.102 -2.586 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.335 -7.637 -1.513 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.587 -9.050 -0.796 1.00 0.00 H new ATOM 889 N ASP A 55 5.365 -7.215 1.488 1.00 0.00 N ATOM 890 CA ASP A 55 5.802 -8.022 2.624 1.00 0.00 C ATOM 891 C ASP A 55 4.921 -7.826 3.868 1.00 0.00 C ATOM 892 O ASP A 55 4.970 -8.618 4.812 1.00 0.00 O ATOM 893 CB ASP A 55 7.254 -7.640 2.922 1.00 0.00 C ATOM 894 CG ASP A 55 7.861 -8.502 4.029 1.00 0.00 C ATOM 895 OD1 ASP A 55 8.067 -9.716 3.832 1.00 0.00 O ATOM 896 OD2 ASP A 55 8.184 -7.978 5.121 1.00 0.00 O ATOM 0 H ASP A 55 6.029 -6.488 1.222 1.00 0.00 H new ATOM 0 HA ASP A 55 5.716 -9.078 2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.849 -7.744 2.015 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.300 -6.591 3.214 1.00 0.00 H new ATOM 901 N LEU A 56 4.114 -6.765 3.883 1.00 0.00 N ATOM 902 CA LEU A 56 3.521 -6.176 5.080 1.00 0.00 C ATOM 903 C LEU A 56 1.994 -6.079 5.018 1.00 0.00 C ATOM 904 O LEU A 56 1.399 -5.513 5.938 1.00 0.00 O ATOM 905 CB LEU A 56 4.157 -4.796 5.323 1.00 0.00 C ATOM 906 CG LEU A 56 5.672 -4.840 5.600 1.00 0.00 C ATOM 907 CD1 LEU A 56 6.281 -3.437 5.532 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.984 -5.459 6.971 1.00 0.00 C ATOM 0 H LEU A 56 3.846 -6.275 3.029 1.00 0.00 H new ATOM 0 HA LEU A 56 3.733 -6.840 5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.976 -4.166 4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.658 -4.322 6.168 1.00 0.00 H new ATOM 0 HG LEU A 56 6.115 -5.467 4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.351 -3.495 5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.119 -3.018 4.539 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.807 -2.798 6.277 1.00 0.00 H new ATOM 0 HD21 LEU A 56 7.063 -5.472 7.128 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.510 -4.867 7.754 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.601 -6.479 7.006 1.00 0.00 H new ATOM 920 N VAL A 57 1.349 -6.645 4.002 1.00 0.00 N ATOM 921 CA VAL A 57 -0.088 -6.528 3.791 1.00 0.00 C ATOM 922 C VAL A 57 -0.776 -7.882 3.982 1.00 0.00 C ATOM 923 O VAL A 57 -0.103 -8.903 4.122 1.00 0.00 O ATOM 924 CB VAL A 57 -0.350 -5.922 2.404 1.00 0.00 C ATOM 925 CG1 VAL A 57 0.080 -4.454 2.336 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.325 -6.691 1.258 1.00 0.00 C ATOM 0 H VAL A 57 1.819 -7.206 3.292 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.518 -5.858 4.535 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.429 -5.999 2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.122 -4.062 1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.478 -3.877 3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.147 -4.377 2.547 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.096 -6.205 0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.404 -6.698 1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.046 -7.716 1.240 1.00 0.00 H new ATOM 936 N GLU A 58 -2.109 -7.895 3.980 1.00 0.00 N ATOM 937 CA GLU A 58 -2.956 -9.071 3.898 1.00 0.00 C ATOM 938 C GLU A 58 -3.773 -8.979 2.625 1.00 0.00 C ATOM 939 O GLU A 58 -4.228 -7.901 2.219 1.00 0.00 O ATOM 940 CB GLU A 58 -3.853 -9.227 5.156 1.00 0.00 C ATOM 941 CG GLU A 58 -4.947 -8.143 5.316 1.00 0.00 C ATOM 942 CD GLU A 58 -6.013 -8.444 6.380 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.788 -9.410 6.203 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.224 -7.602 7.294 1.00 0.00 O ATOM 0 H GLU A 58 -2.651 -7.033 4.039 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.336 -9.967 3.867 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.333 -10.205 5.123 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.217 -9.214 6.041 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.466 -7.197 5.564 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.444 -8.006 4.355 1.00 0.00 H new ATOM 951 N GLU A 59 -3.996 -10.154 2.047 1.00 0.00 N ATOM 952 CA GLU A 59 -5.028 -10.396 1.076 1.00 0.00 C ATOM 953 C GLU A 59 -6.361 -10.158 1.764 1.00 0.00 C ATOM 954 O GLU A 59 -6.761 -10.899 2.664 1.00 0.00 O ATOM 955 CB GLU A 59 -4.925 -11.831 0.529 1.00 0.00 C ATOM 956 CG GLU A 59 -4.259 -11.844 -0.851 1.00 0.00 C ATOM 957 CD GLU A 59 -5.300 -11.936 -1.976 1.00 0.00 C ATOM 958 OE1 GLU A 59 -5.868 -10.887 -2.373 1.00 0.00 O ATOM 959 OE2 GLU A 59 -5.573 -13.049 -2.481 1.00 0.00 O ATOM 0 H GLU A 59 -3.440 -10.983 2.256 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.926 -9.726 0.223 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.350 -12.448 1.220 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.920 -12.271 0.461 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.664 -10.940 -0.978 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.574 -12.689 -0.918 1.00 0.00 H new ATOM 966 N VAL A 60 -7.060 -9.126 1.315 1.00 0.00 N ATOM 967 CA VAL A 60 -8.457 -8.913 1.612 1.00 0.00 C ATOM 968 C VAL A 60 -9.204 -8.993 0.279 1.00 0.00 C ATOM 969 O VAL A 60 -8.603 -8.863 -0.792 1.00 0.00 O ATOM 970 CB VAL A 60 -8.577 -7.584 2.386 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.264 -6.335 1.546 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.956 -7.423 3.009 1.00 0.00 C ATOM 0 H VAL A 60 -6.657 -8.401 0.721 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.911 -9.661 2.262 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.816 -7.653 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.372 -5.444 2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.242 -6.395 1.171 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.956 -6.279 0.706 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -10.004 -6.476 3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.713 -7.434 2.225 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.140 -8.243 3.703 1.00 0.00 H new ATOM 982 N GLY A 61 -10.510 -9.215 0.319 1.00 0.00 N ATOM 983 CA GLY A 61 -11.359 -9.020 -0.842 1.00 0.00 C ATOM 984 C GLY A 61 -11.766 -7.562 -0.839 1.00 0.00 C ATOM 985 O GLY A 61 -11.218 -6.752 -1.586 1.00 0.00 O ATOM 0 H GLY A 61 -11.006 -9.533 1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -10.826 -9.272 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -12.235 -9.667 -0.795 1.00 0.00 H new ATOM 989 N ARG A 62 -12.734 -7.274 0.033 1.00 0.00 N ATOM 990 CA ARG A 62 -13.382 -6.005 0.290 1.00 0.00 C ATOM 991 C ARG A 62 -13.757 -5.304 -1.007 1.00 0.00 C ATOM 992 O ARG A 62 -13.231 -4.194 -1.267 1.00 0.00 O ATOM 993 CB ARG A 62 -12.530 -5.225 1.300 1.00 0.00 C ATOM 994 CG ARG A 62 -13.399 -4.211 2.037 1.00 0.00 C ATOM 995 CD ARG A 62 -12.728 -3.741 3.332 1.00 0.00 C ATOM 996 NE ARG A 62 -12.770 -4.768 4.392 1.00 0.00 N ATOM 997 CZ ARG A 62 -12.636 -4.526 5.702 1.00 0.00 C ATOM 998 NH1 ARG A 62 -12.481 -3.281 6.151 1.00 0.00 N ATOM 999 NH2 ARG A 62 -12.627 -5.537 6.560 1.00 0.00 N ATOM 0 H ARG A 62 -13.116 -8.005 0.633 1.00 0.00 H new ATOM 0 HA ARG A 62 -14.354 -6.124 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.074 -5.913 2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.716 -4.714 0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -13.589 -3.354 1.391 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -14.367 -4.657 2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -11.691 -3.478 3.126 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.222 -2.836 3.686 1.00 0.00 H new ATOM 0 HE ARG A 62 -12.912 -5.736 4.104 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -12.464 -2.501 5.494 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -12.380 -3.108 7.151 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -12.722 -6.494 6.221 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.525 -5.357 7.559 1.00 0.00 H new TER 1013 ARG A 62