USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=7 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= -0.105 K(o=-0.17,f=-0.71) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.0618 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -93:sc= -1.52! USER MOD Single : A 21 SER OG : rot 180:sc= 0.11 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.779 K(o=-0.78,f=-2.4) USER MOD Single : A 39 MET CE :methyl -172:sc= -0.638 (180deg=-0.91) USER MOD Single : A 43 ASN : amide:sc= 0.284 K(o=0.28,f=-5.9!) USER MOD Single : A 46 THR OG1 : rot -44:sc= 0.816 USER MOD Single : A 49 GLN : amide:sc= -0.0742 K(o=-0.074,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.636 -7.643 -13.517 1.00 0.00 N ATOM 2 CA GLY A 1 -7.709 -6.685 -13.779 1.00 0.00 C ATOM 3 C GLY A 1 -7.666 -5.597 -12.731 1.00 0.00 C ATOM 4 O GLY A 1 -7.195 -4.501 -13.025 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.659 -8.395 -14.235 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.718 -7.156 -13.556 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.766 -8.061 -12.573 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.594 -6.254 -14.774 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.676 -7.188 -13.759 1.00 0.00 H new ATOM 8 N ARG A 2 -8.169 -5.864 -11.523 1.00 0.00 N ATOM 9 CA ARG A 2 -7.912 -5.054 -10.332 1.00 0.00 C ATOM 10 C ARG A 2 -8.013 -5.955 -9.108 1.00 0.00 C ATOM 11 O ARG A 2 -8.787 -6.913 -9.123 1.00 0.00 O ATOM 12 CB ARG A 2 -8.894 -3.868 -10.219 1.00 0.00 C ATOM 13 CG ARG A 2 -10.381 -4.208 -10.457 1.00 0.00 C ATOM 14 CD ARG A 2 -10.760 -4.041 -11.935 1.00 0.00 C ATOM 15 NE ARG A 2 -11.681 -5.080 -12.427 1.00 0.00 N ATOM 16 CZ ARG A 2 -12.001 -5.276 -13.712 1.00 0.00 C ATOM 17 NH1 ARG A 2 -11.524 -4.462 -14.647 1.00 0.00 N ATOM 18 NH2 ARG A 2 -12.791 -6.287 -14.053 1.00 0.00 N ATOM 0 H ARG A 2 -8.777 -6.663 -11.343 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.913 -4.625 -10.403 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.794 -3.430 -9.226 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.596 -3.103 -10.936 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.577 -5.233 -10.142 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.007 -3.561 -9.843 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.220 -3.063 -12.076 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.852 -4.056 -12.538 1.00 0.00 H new ATOM 0 HE ARG A 2 -12.107 -5.697 -11.736 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.914 -3.687 -14.386 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.768 -4.611 -15.626 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.154 -6.915 -13.336 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.035 -6.436 -15.032 1.00 0.00 H new ATOM 32 N ARG A 3 -7.305 -5.634 -8.018 1.00 0.00 N ATOM 33 CA ARG A 3 -7.527 -6.258 -6.722 1.00 0.00 C ATOM 34 C ARG A 3 -7.460 -5.181 -5.640 1.00 0.00 C ATOM 35 O ARG A 3 -7.530 -3.991 -5.966 1.00 0.00 O ATOM 36 CB ARG A 3 -6.540 -7.425 -6.567 1.00 0.00 C ATOM 37 CG ARG A 3 -7.059 -8.476 -5.585 1.00 0.00 C ATOM 38 CD ARG A 3 -5.965 -8.854 -4.590 1.00 0.00 C ATOM 39 NE ARG A 3 -6.540 -9.694 -3.530 1.00 0.00 N ATOM 40 CZ ARG A 3 -6.747 -11.014 -3.640 1.00 0.00 C ATOM 41 NH1 ARG A 3 -6.341 -11.691 -4.713 1.00 0.00 N ATOM 42 NH2 ARG A 3 -7.382 -11.658 -2.676 1.00 0.00 N ATOM 0 H ARG A 3 -6.564 -4.933 -8.017 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.519 -6.700 -6.626 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.368 -7.888 -7.539 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.579 -7.046 -6.220 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.927 -8.089 -5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.388 -9.362 -6.129 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.164 -9.389 -5.099 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.524 -7.955 -4.158 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.799 -9.243 -2.653 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.862 -11.205 -5.471 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.509 -12.695 -4.776 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.711 -11.151 -1.855 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.543 -12.662 -2.753 1.00 0.00 H new ATOM 56 N ARG A 4 -7.340 -5.539 -4.364 1.00 0.00 N ATOM 57 CA ARG A 4 -7.150 -4.616 -3.245 1.00 0.00 C ATOM 58 C ARG A 4 -6.156 -5.266 -2.275 1.00 0.00 C ATOM 59 O ARG A 4 -6.072 -6.494 -2.249 1.00 0.00 O ATOM 60 CB ARG A 4 -8.514 -4.371 -2.566 1.00 0.00 C ATOM 61 CG ARG A 4 -9.608 -3.710 -3.430 1.00 0.00 C ATOM 62 CD ARG A 4 -9.307 -2.265 -3.863 1.00 0.00 C ATOM 63 NE ARG A 4 -9.422 -2.033 -5.318 1.00 0.00 N ATOM 64 CZ ARG A 4 -10.522 -1.809 -6.047 1.00 0.00 C ATOM 65 NH1 ARG A 4 -11.735 -2.020 -5.547 1.00 0.00 N ATOM 66 NH2 ARG A 4 -10.381 -1.409 -7.307 1.00 0.00 N ATOM 0 H ARG A 4 -7.373 -6.515 -4.069 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.758 -3.654 -3.575 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.894 -5.329 -2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.350 -3.746 -1.688 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.761 -4.317 -4.322 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.545 -3.719 -2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.990 -1.592 -3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.298 -2.004 -3.543 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.544 -2.045 -5.837 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.841 -2.359 -4.591 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.560 -1.843 -6.119 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.449 -1.279 -7.699 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.205 -1.232 -7.881 1.00 0.00 H new ATOM 80 N VAL A 5 -5.451 -4.491 -1.441 1.00 0.00 N ATOM 81 CA VAL A 5 -4.633 -5.036 -0.342 1.00 0.00 C ATOM 82 C VAL A 5 -4.892 -4.237 0.946 1.00 0.00 C ATOM 83 O VAL A 5 -5.291 -3.072 0.875 1.00 0.00 O ATOM 84 CB VAL A 5 -3.120 -5.125 -0.689 1.00 0.00 C ATOM 85 CG1 VAL A 5 -2.728 -6.458 -1.362 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.641 -3.932 -1.528 1.00 0.00 C ATOM 0 H VAL A 5 -5.429 -3.473 -1.506 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.943 -6.068 -0.180 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.605 -5.088 0.271 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.660 -6.456 -1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.961 -7.286 -0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.286 -6.574 -2.291 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.578 -4.042 -1.743 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.199 -3.898 -2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.805 -3.008 -0.974 1.00 0.00 H new ATOM 96 N ARG A 6 -4.690 -4.813 2.135 1.00 0.00 N ATOM 97 CA ARG A 6 -4.850 -4.127 3.432 1.00 0.00 C ATOM 98 C ARG A 6 -3.514 -4.217 4.153 1.00 0.00 C ATOM 99 O ARG A 6 -2.921 -5.285 4.147 1.00 0.00 O ATOM 100 CB ARG A 6 -5.992 -4.765 4.253 1.00 0.00 C ATOM 101 CG ARG A 6 -5.959 -4.446 5.771 1.00 0.00 C ATOM 102 CD ARG A 6 -7.291 -4.026 6.391 1.00 0.00 C ATOM 103 NE ARG A 6 -8.370 -4.936 6.000 1.00 0.00 N ATOM 104 CZ ARG A 6 -9.003 -5.813 6.790 1.00 0.00 C ATOM 105 NH1 ARG A 6 -8.820 -5.847 8.107 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.851 -6.671 6.237 1.00 0.00 N ATOM 0 H ARG A 6 -4.405 -5.788 2.231 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.126 -3.082 3.290 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.945 -4.428 3.846 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.954 -5.846 4.122 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.595 -5.327 6.300 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.234 -3.650 5.940 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.200 -4.011 7.477 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.537 -3.011 6.078 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.670 -4.898 5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.178 -5.189 8.550 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.321 -6.531 8.674 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.010 -6.654 5.230 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.344 -7.348 6.819 1.00 0.00 H new ATOM 120 N ALA A 7 -3.040 -3.140 4.778 1.00 0.00 N ATOM 121 CA ALA A 7 -1.888 -3.198 5.669 1.00 0.00 C ATOM 122 C ALA A 7 -2.279 -3.906 6.961 1.00 0.00 C ATOM 123 O ALA A 7 -3.260 -3.518 7.599 1.00 0.00 O ATOM 124 CB ALA A 7 -1.415 -1.778 5.983 1.00 0.00 C ATOM 0 H ALA A 7 -3.443 -2.208 4.680 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.081 -3.749 5.186 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.553 -1.820 6.649 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.134 -1.275 5.058 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.220 -1.225 6.466 1.00 0.00 H new ATOM 130 N ILE A 8 -1.479 -4.882 7.390 1.00 0.00 N ATOM 131 CA ILE A 8 -1.612 -5.510 8.702 1.00 0.00 C ATOM 132 C ILE A 8 -0.436 -5.148 9.614 1.00 0.00 C ATOM 133 O ILE A 8 -0.409 -5.590 10.759 1.00 0.00 O ATOM 134 CB ILE A 8 -1.885 -7.030 8.621 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.667 -7.885 8.209 1.00 0.00 C ATOM 136 CG2 ILE A 8 -3.140 -7.307 7.775 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.439 -8.044 6.711 1.00 0.00 C ATOM 0 H ILE A 8 -0.715 -5.261 6.831 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.506 -5.095 9.167 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.085 -7.362 9.640 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.227 -7.443 8.648 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.780 -8.877 8.647 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.318 -8.381 7.728 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.001 -6.816 8.229 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.992 -6.920 6.767 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.442 -8.663 6.541 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.309 -8.520 6.259 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.287 -7.063 6.260 1.00 0.00 H new ATOM 149 N LEU A 9 0.513 -4.327 9.165 1.00 0.00 N ATOM 150 CA LEU A 9 1.554 -3.720 9.989 1.00 0.00 C ATOM 151 C LEU A 9 1.747 -2.286 9.485 1.00 0.00 C ATOM 152 O LEU A 9 1.422 -1.999 8.333 1.00 0.00 O ATOM 153 CB LEU A 9 2.857 -4.534 9.884 1.00 0.00 C ATOM 154 CG LEU A 9 2.977 -5.703 10.883 1.00 0.00 C ATOM 155 CD1 LEU A 9 4.063 -6.682 10.431 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.314 -5.202 12.295 1.00 0.00 C ATOM 0 H LEU A 9 0.579 -4.058 8.183 1.00 0.00 H new ATOM 0 HA LEU A 9 1.271 -3.711 11.041 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.939 -4.931 8.872 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.701 -3.861 10.032 1.00 0.00 H new ATOM 0 HG LEU A 9 2.011 -6.207 10.910 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.135 -7.501 11.147 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.808 -7.080 9.449 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.020 -6.163 10.375 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.391 -6.051 12.974 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.263 -4.667 12.274 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.527 -4.532 12.641 1.00 0.00 H new ATOM 168 N PRO A 10 2.228 -1.370 10.337 1.00 0.00 N ATOM 169 CA PRO A 10 2.500 0.005 9.950 1.00 0.00 C ATOM 170 C PRO A 10 3.806 0.083 9.153 1.00 0.00 C ATOM 171 O PRO A 10 4.680 -0.778 9.299 1.00 0.00 O ATOM 172 CB PRO A 10 2.594 0.755 11.283 1.00 0.00 C ATOM 173 CG PRO A 10 3.169 -0.291 12.236 1.00 0.00 C ATOM 174 CD PRO A 10 2.598 -1.603 11.724 1.00 0.00 C ATOM 0 HA PRO A 10 1.735 0.432 9.302 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.241 1.629 11.208 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.618 1.108 11.615 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.259 -0.294 12.216 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.870 -0.100 13.267 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.333 -2.404 11.802 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.732 -1.907 12.312 1.00 0.00 H new ATOM 182 N TYR A 11 3.978 1.149 8.370 1.00 0.00 N ATOM 183 CA TYR A 11 5.233 1.465 7.705 1.00 0.00 C ATOM 184 C TYR A 11 5.381 2.972 7.528 1.00 0.00 C ATOM 185 O TYR A 11 4.403 3.724 7.593 1.00 0.00 O ATOM 186 CB TYR A 11 5.282 0.785 6.336 1.00 0.00 C ATOM 187 CG TYR A 11 6.681 0.671 5.762 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.675 -0.054 6.450 1.00 0.00 C ATOM 189 CD2 TYR A 11 6.988 1.289 4.537 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.959 -0.195 5.895 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.274 1.151 3.981 1.00 0.00 C ATOM 192 CZ TYR A 11 9.259 0.391 4.647 1.00 0.00 C ATOM 193 OH TYR A 11 10.487 0.195 4.094 1.00 0.00 O ATOM 0 H TYR A 11 3.237 1.823 8.180 1.00 0.00 H new ATOM 0 HA TYR A 11 6.052 1.100 8.324 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.851 -0.213 6.420 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.658 1.345 5.640 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.450 -0.502 7.406 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.237 1.870 4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.717 -0.753 6.425 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.508 1.629 3.041 1.00 0.00 H new ATOM 0 HH TYR A 11 10.537 0.663 3.234 1.00 0.00 H new ATOM 203 N THR A 12 6.594 3.420 7.230 1.00 0.00 N ATOM 204 CA THR A 12 6.876 4.809 6.962 1.00 0.00 C ATOM 205 C THR A 12 7.774 4.844 5.730 1.00 0.00 C ATOM 206 O THR A 12 8.693 4.037 5.600 1.00 0.00 O ATOM 207 CB THR A 12 7.409 5.457 8.245 1.00 0.00 C ATOM 208 OG1 THR A 12 7.172 6.854 8.260 1.00 0.00 O ATOM 209 CG2 THR A 12 8.892 5.187 8.468 1.00 0.00 C ATOM 0 H THR A 12 7.413 2.816 7.169 1.00 0.00 H new ATOM 0 HA THR A 12 6.006 5.416 6.710 1.00 0.00 H new ATOM 0 HB THR A 12 6.858 4.993 9.063 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.522 7.236 9.092 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.215 5.670 9.390 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.059 4.112 8.543 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.464 5.586 7.630 1.00 0.00 H new ATOM 217 N LYS A 13 7.466 5.757 4.810 1.00 0.00 N ATOM 218 CA LYS A 13 8.243 5.947 3.592 1.00 0.00 C ATOM 219 C LYS A 13 9.654 6.403 3.934 1.00 0.00 C ATOM 220 O LYS A 13 9.849 7.150 4.897 1.00 0.00 O ATOM 221 CB LYS A 13 7.572 6.965 2.654 1.00 0.00 C ATOM 222 CG LYS A 13 6.986 8.188 3.382 1.00 0.00 C ATOM 223 CD LYS A 13 6.713 9.352 2.432 1.00 0.00 C ATOM 224 CE LYS A 13 8.009 10.131 2.248 1.00 0.00 C ATOM 225 NZ LYS A 13 7.871 11.269 1.323 1.00 0.00 N ATOM 0 H LYS A 13 6.667 6.386 4.891 1.00 0.00 H new ATOM 0 HA LYS A 13 8.292 4.990 3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.303 7.306 1.921 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.775 6.466 2.102 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.059 7.902 3.879 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.678 8.511 4.160 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.352 8.982 1.472 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.935 9.999 2.837 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.347 10.497 3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.781 9.458 1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.784 11.760 1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.576 10.922 0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.156 11.929 1.689 1.00 0.00 H new ATOM 239 N VAL A 14 10.612 6.040 3.095 1.00 0.00 N ATOM 240 CA VAL A 14 11.939 6.641 3.043 1.00 0.00 C ATOM 241 C VAL A 14 11.825 8.107 2.563 1.00 0.00 C ATOM 242 O VAL A 14 10.744 8.538 2.152 1.00 0.00 O ATOM 243 CB VAL A 14 12.836 5.712 2.191 1.00 0.00 C ATOM 244 CG1 VAL A 14 13.049 4.381 2.931 1.00 0.00 C ATOM 245 CG2 VAL A 14 12.340 5.436 0.785 1.00 0.00 C ATOM 0 H VAL A 14 10.485 5.296 2.409 1.00 0.00 H new ATOM 0 HA VAL A 14 12.417 6.718 4.019 1.00 0.00 H new ATOM 0 HB VAL A 14 13.772 6.256 2.064 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.681 3.727 2.330 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.532 4.571 3.890 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.085 3.900 3.099 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.041 4.775 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.361 4.959 0.832 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.261 6.374 0.236 1.00 0.00 H new ATOM 255 N PRO A 15 12.871 8.939 2.699 1.00 0.00 N ATOM 256 CA PRO A 15 12.823 10.327 2.269 1.00 0.00 C ATOM 257 C PRO A 15 13.028 10.424 0.760 1.00 0.00 C ATOM 258 O PRO A 15 13.603 9.530 0.149 1.00 0.00 O ATOM 259 CB PRO A 15 13.968 11.013 3.022 1.00 0.00 C ATOM 260 CG PRO A 15 14.972 9.898 3.320 1.00 0.00 C ATOM 261 CD PRO A 15 14.216 8.591 3.110 1.00 0.00 C ATOM 0 HA PRO A 15 11.861 10.794 2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 15 14.420 11.800 2.419 1.00 0.00 H new ATOM 0 HB3 PRO A 15 13.612 11.479 3.941 1.00 0.00 H new ATOM 0 HG2 PRO A 15 15.835 9.961 2.657 1.00 0.00 H new ATOM 0 HG3 PRO A 15 15.348 9.973 4.340 1.00 0.00 H new ATOM 0 HD2 PRO A 15 14.705 7.981 2.351 1.00 0.00 H new ATOM 0 HD3 PRO A 15 14.199 8.004 4.028 1.00 0.00 H new ATOM 269 N ASP A 16 12.631 11.559 0.185 1.00 0.00 N ATOM 270 CA ASP A 16 12.873 12.007 -1.191 1.00 0.00 C ATOM 271 C ASP A 16 12.611 10.916 -2.218 1.00 0.00 C ATOM 272 O ASP A 16 13.433 10.627 -3.083 1.00 0.00 O ATOM 273 CB ASP A 16 14.257 12.639 -1.347 1.00 0.00 C ATOM 274 CG ASP A 16 14.327 13.406 -2.670 1.00 0.00 C ATOM 275 OD1 ASP A 16 13.562 14.391 -2.794 1.00 0.00 O ATOM 276 OD2 ASP A 16 15.072 12.993 -3.586 1.00 0.00 O ATOM 0 H ASP A 16 12.088 12.245 0.709 1.00 0.00 H new ATOM 0 HA ASP A 16 12.143 12.790 -1.397 1.00 0.00 H new ATOM 0 HB2 ASP A 16 14.456 13.313 -0.514 1.00 0.00 H new ATOM 0 HB3 ASP A 16 15.025 11.866 -1.322 1.00 0.00 H new ATOM 281 N THR A 17 11.482 10.237 -2.083 1.00 0.00 N ATOM 282 CA THR A 17 11.203 9.042 -2.873 1.00 0.00 C ATOM 283 C THR A 17 9.720 8.992 -3.246 1.00 0.00 C ATOM 284 O THR A 17 8.928 9.845 -2.826 1.00 0.00 O ATOM 285 CB THR A 17 11.691 7.805 -2.088 1.00 0.00 C ATOM 286 OG1 THR A 17 11.428 8.020 -0.718 1.00 0.00 O ATOM 287 CG2 THR A 17 13.192 7.524 -2.265 1.00 0.00 C ATOM 0 H THR A 17 10.740 10.493 -1.432 1.00 0.00 H new ATOM 0 HA THR A 17 11.745 9.060 -3.818 1.00 0.00 H new ATOM 0 HB THR A 17 11.158 6.938 -2.478 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.214 8.422 -0.293 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.468 6.642 -1.687 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.408 7.349 -3.319 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.766 8.382 -1.915 1.00 0.00 H new ATOM 295 N ASP A 18 9.338 7.976 -4.007 1.00 0.00 N ATOM 296 CA ASP A 18 8.013 7.812 -4.602 1.00 0.00 C ATOM 297 C ASP A 18 7.146 6.888 -3.733 1.00 0.00 C ATOM 298 O ASP A 18 6.090 6.430 -4.158 1.00 0.00 O ATOM 299 CB ASP A 18 8.178 7.297 -6.041 1.00 0.00 C ATOM 300 CG ASP A 18 9.069 8.223 -6.875 1.00 0.00 C ATOM 301 OD1 ASP A 18 10.306 8.012 -6.878 1.00 0.00 O ATOM 302 OD2 ASP A 18 8.558 9.206 -7.456 1.00 0.00 O ATOM 0 H ASP A 18 9.969 7.208 -4.238 1.00 0.00 H new ATOM 0 HA ASP A 18 7.491 8.768 -4.644 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.610 6.296 -6.022 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.199 7.213 -6.512 1.00 0.00 H new ATOM 307 N GLU A 19 7.603 6.580 -2.516 1.00 0.00 N ATOM 308 CA GLU A 19 6.882 5.814 -1.506 1.00 0.00 C ATOM 309 C GLU A 19 5.868 6.684 -0.758 1.00 0.00 C ATOM 310 O GLU A 19 5.894 7.919 -0.837 1.00 0.00 O ATOM 311 CB GLU A 19 7.891 5.246 -0.497 1.00 0.00 C ATOM 312 CG GLU A 19 8.681 4.040 -1.021 1.00 0.00 C ATOM 313 CD GLU A 19 9.596 3.463 0.068 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.215 3.519 1.263 1.00 0.00 O ATOM 315 OE2 GLU A 19 10.699 2.980 -0.287 1.00 0.00 O ATOM 0 H GLU A 19 8.527 6.873 -2.198 1.00 0.00 H new ATOM 0 HA GLU A 19 6.340 5.012 -2.008 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.591 6.033 -0.216 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.359 4.954 0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.990 3.270 -1.365 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.279 4.339 -1.882 1.00 0.00 H new ATOM 322 N ILE A 20 5.022 6.020 0.036 1.00 0.00 N ATOM 323 CA ILE A 20 4.091 6.612 0.991 1.00 0.00 C ATOM 324 C ILE A 20 4.131 5.830 2.319 1.00 0.00 C ATOM 325 O ILE A 20 4.487 4.650 2.351 1.00 0.00 O ATOM 326 CB ILE A 20 2.675 6.695 0.369 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.220 5.359 -0.263 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.638 7.837 -0.658 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.748 5.338 -0.694 1.00 0.00 C ATOM 0 H ILE A 20 4.969 5.001 0.026 1.00 0.00 H new ATOM 0 HA ILE A 20 4.389 7.635 1.223 1.00 0.00 H new ATOM 0 HB ILE A 20 1.967 6.902 1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.844 5.149 -1.131 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.389 4.555 0.453 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.643 7.898 -1.098 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.875 8.779 -0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.370 7.645 -1.442 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.509 4.367 -1.127 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.112 5.514 0.174 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.575 6.118 -1.435 1.00 0.00 H new ATOM 341 N SER A 21 3.812 6.509 3.423 1.00 0.00 N ATOM 342 CA SER A 21 3.683 5.987 4.787 1.00 0.00 C ATOM 343 C SER A 21 2.250 5.500 5.047 1.00 0.00 C ATOM 344 O SER A 21 1.303 6.070 4.497 1.00 0.00 O ATOM 345 CB SER A 21 4.051 7.118 5.769 1.00 0.00 C ATOM 346 OG SER A 21 3.595 8.390 5.326 1.00 0.00 O ATOM 0 H SER A 21 3.623 7.511 3.385 1.00 0.00 H new ATOM 0 HA SER A 21 4.351 5.137 4.924 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.621 6.901 6.747 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.133 7.147 5.896 1.00 0.00 H new ATOM 0 HG SER A 21 3.849 9.074 5.980 1.00 0.00 H new ATOM 352 N PHE A 22 2.054 4.493 5.909 1.00 0.00 N ATOM 353 CA PHE A 22 0.722 3.954 6.228 1.00 0.00 C ATOM 354 C PHE A 22 0.712 3.222 7.573 1.00 0.00 C ATOM 355 O PHE A 22 1.757 3.013 8.188 1.00 0.00 O ATOM 356 CB PHE A 22 0.280 3.005 5.103 1.00 0.00 C ATOM 357 CG PHE A 22 1.241 1.859 4.838 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.153 0.671 5.591 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.203 1.963 3.813 1.00 0.00 C ATOM 360 CE1 PHE A 22 1.999 -0.414 5.298 1.00 0.00 C ATOM 361 CE2 PHE A 22 3.050 0.879 3.524 1.00 0.00 C ATOM 362 CZ PHE A 22 2.935 -0.317 4.253 1.00 0.00 C ATOM 0 H PHE A 22 2.814 4.028 6.406 1.00 0.00 H new ATOM 0 HA PHE A 22 0.024 4.787 6.309 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.698 2.593 5.354 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.157 3.580 4.185 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.435 0.593 6.394 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.290 2.879 3.248 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.930 -1.323 5.877 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.789 0.965 2.741 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.565 -1.160 4.011 1.00 0.00 H new ATOM 372 N LEU A 23 -0.459 2.803 8.053 1.00 0.00 N ATOM 373 CA LEU A 23 -0.648 2.172 9.357 1.00 0.00 C ATOM 374 C LEU A 23 -1.260 0.787 9.196 1.00 0.00 C ATOM 375 O LEU A 23 -1.884 0.472 8.183 1.00 0.00 O ATOM 376 CB LEU A 23 -1.567 3.060 10.207 1.00 0.00 C ATOM 377 CG LEU A 23 -0.825 4.293 10.750 1.00 0.00 C ATOM 378 CD1 LEU A 23 -1.759 5.502 10.787 1.00 0.00 C ATOM 379 CD2 LEU A 23 -0.241 3.984 12.135 1.00 0.00 C ATOM 0 H LEU A 23 -1.328 2.897 7.528 1.00 0.00 H new ATOM 0 HA LEU A 23 0.318 2.060 9.850 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.418 3.383 9.607 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.966 2.480 11.039 1.00 0.00 H new ATOM 0 HG LEU A 23 0.002 4.539 10.084 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.220 6.367 11.174 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.116 5.717 9.780 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.609 5.286 11.434 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.283 4.862 12.513 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.047 3.720 12.819 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.457 3.150 12.058 1.00 0.00 H new ATOM 391 N LYS A 24 -1.129 -0.041 10.237 1.00 0.00 N ATOM 392 CA LYS A 24 -1.896 -1.277 10.348 1.00 0.00 C ATOM 393 C LYS A 24 -3.375 -0.908 10.306 1.00 0.00 C ATOM 394 O LYS A 24 -3.788 0.010 11.020 1.00 0.00 O ATOM 395 CB LYS A 24 -1.528 -1.983 11.662 1.00 0.00 C ATOM 396 CG LYS A 24 -2.363 -3.244 11.950 1.00 0.00 C ATOM 397 CD LYS A 24 -1.756 -4.079 13.092 1.00 0.00 C ATOM 398 CE LYS A 24 -2.263 -5.529 13.090 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.630 -5.677 13.619 1.00 0.00 N ATOM 0 H LYS A 24 -0.494 0.128 11.017 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.673 -1.962 9.530 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.473 -2.257 11.632 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.652 -1.281 12.487 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.381 -2.955 12.212 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.426 -3.853 11.048 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.670 -4.077 13.003 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.998 -3.613 14.047 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.233 -5.914 12.071 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.585 -6.143 13.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.908 -6.679 13.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.660 -5.339 14.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.289 -5.117 13.040 1.00 0.00 H new ATOM 413 N GLY A 25 -4.155 -1.631 9.508 1.00 0.00 N ATOM 414 CA GLY A 25 -5.588 -1.456 9.376 1.00 0.00 C ATOM 415 C GLY A 25 -5.973 -0.543 8.215 1.00 0.00 C ATOM 416 O GLY A 25 -7.169 -0.443 7.932 1.00 0.00 O ATOM 0 H GLY A 25 -3.789 -2.378 8.918 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.056 -2.430 9.235 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.985 -1.043 10.303 1.00 0.00 H new ATOM 420 N ASP A 26 -5.027 0.110 7.527 1.00 0.00 N ATOM 421 CA ASP A 26 -5.342 0.913 6.344 1.00 0.00 C ATOM 422 C ASP A 26 -5.572 -0.029 5.158 1.00 0.00 C ATOM 423 O ASP A 26 -5.279 -1.230 5.220 1.00 0.00 O ATOM 424 CB ASP A 26 -4.234 1.937 6.045 1.00 0.00 C ATOM 425 CG ASP A 26 -4.110 3.105 7.019 1.00 0.00 C ATOM 426 OD1 ASP A 26 -5.133 3.553 7.592 1.00 0.00 O ATOM 427 OD2 ASP A 26 -2.978 3.632 7.104 1.00 0.00 O ATOM 0 H ASP A 26 -4.037 0.096 7.772 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.249 1.488 6.529 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.280 1.411 6.019 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.402 2.341 5.047 1.00 0.00 H new ATOM 432 N MET A 27 -6.137 0.503 4.076 1.00 0.00 N ATOM 433 CA MET A 27 -6.444 -0.231 2.862 1.00 0.00 C ATOM 434 C MET A 27 -5.973 0.556 1.649 1.00 0.00 C ATOM 435 O MET A 27 -6.154 1.771 1.560 1.00 0.00 O ATOM 436 CB MET A 27 -7.945 -0.470 2.774 1.00 0.00 C ATOM 437 CG MET A 27 -8.288 -1.825 3.383 1.00 0.00 C ATOM 438 SD MET A 27 -10.042 -2.253 3.389 1.00 0.00 S ATOM 439 CE MET A 27 -10.402 -2.576 1.640 1.00 0.00 C ATOM 0 H MET A 27 -6.400 1.487 4.024 1.00 0.00 H new ATOM 0 HA MET A 27 -5.929 -1.191 2.883 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.480 0.321 3.299 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.268 -0.436 1.733 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.745 -2.597 2.837 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.924 -1.845 4.410 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.452 -2.848 1.529 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.195 -1.680 1.054 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.776 -3.394 1.285 1.00 0.00 H new ATOM 449 N PHE A 28 -5.428 -0.177 0.685 1.00 0.00 N ATOM 450 CA PHE A 28 -4.931 0.341 -0.580 1.00 0.00 C ATOM 451 C PHE A 28 -5.635 -0.354 -1.732 1.00 0.00 C ATOM 452 O PHE A 28 -6.281 -1.397 -1.576 1.00 0.00 O ATOM 453 CB PHE A 28 -3.418 0.127 -0.772 1.00 0.00 C ATOM 454 CG PHE A 28 -2.524 0.179 0.436 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.402 -0.962 1.248 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.772 1.336 0.711 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.517 -0.954 2.332 1.00 0.00 C ATOM 458 CE2 PHE A 28 -0.889 1.343 1.804 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.739 0.184 2.585 1.00 0.00 C ATOM 0 H PHE A 28 -5.317 -1.187 0.768 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.130 1.413 -0.565 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.279 -0.845 -1.245 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -3.064 0.879 -1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.990 -1.843 1.036 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.873 2.212 0.087 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.434 -1.821 2.971 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.328 2.235 2.043 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.017 0.170 3.388 1.00 0.00 H new ATOM 469 N ILE A 29 -5.428 0.166 -2.930 1.00 0.00 N ATOM 470 CA ILE A 29 -5.903 -0.435 -4.162 1.00 0.00 C ATOM 471 C ILE A 29 -4.667 -0.730 -5.000 1.00 0.00 C ATOM 472 O ILE A 29 -3.798 0.133 -5.109 1.00 0.00 O ATOM 473 CB ILE A 29 -6.956 0.491 -4.803 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.311 1.720 -5.471 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.990 0.920 -3.736 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.332 2.688 -6.047 1.00 0.00 C ATOM 0 H ILE A 29 -4.915 1.035 -3.075 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.429 -1.380 -4.027 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.464 -0.065 -5.591 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.695 2.243 -4.739 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.645 1.386 -6.267 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.733 1.574 -4.192 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.484 0.036 -3.332 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.483 1.452 -2.931 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.816 3.532 -6.504 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.931 2.178 -6.801 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.982 3.048 -5.250 1.00 0.00 H new ATOM 488 N VAL A 30 -4.529 -1.954 -5.513 1.00 0.00 N ATOM 489 CA VAL A 30 -3.417 -2.267 -6.403 1.00 0.00 C ATOM 490 C VAL A 30 -3.666 -1.491 -7.691 1.00 0.00 C ATOM 491 O VAL A 30 -4.763 -1.580 -8.254 1.00 0.00 O ATOM 492 CB VAL A 30 -3.280 -3.790 -6.586 1.00 0.00 C ATOM 493 CG1 VAL A 30 -4.581 -4.504 -6.893 1.00 0.00 C ATOM 494 CG2 VAL A 30 -2.178 -4.232 -7.546 1.00 0.00 C ATOM 0 H VAL A 30 -5.164 -2.731 -5.330 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.453 -1.962 -5.996 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.965 -4.108 -5.592 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.392 -5.572 -7.006 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.285 -4.345 -6.076 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.003 -4.110 -7.818 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.163 -5.320 -7.606 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.369 -3.817 -8.535 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.214 -3.875 -7.183 1.00 0.00 H new ATOM 504 N HIS A 31 -2.698 -0.694 -8.135 1.00 0.00 N ATOM 505 CA HIS A 31 -2.773 0.061 -9.377 1.00 0.00 C ATOM 506 C HIS A 31 -1.711 -0.378 -10.375 1.00 0.00 C ATOM 507 O HIS A 31 -1.975 -0.324 -11.575 1.00 0.00 O ATOM 508 CB HIS A 31 -2.589 1.548 -9.086 1.00 0.00 C ATOM 509 CG HIS A 31 -3.846 2.325 -8.836 1.00 0.00 C ATOM 510 ND1 HIS A 31 -5.092 2.142 -9.401 1.00 0.00 N ATOM 511 CD2 HIS A 31 -3.853 3.531 -8.206 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.823 3.233 -9.133 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.100 4.120 -8.430 1.00 0.00 N ATOM 0 H HIS A 31 -1.823 -0.554 -7.630 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.753 -0.127 -9.815 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.942 1.651 -8.215 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.066 2.001 -9.928 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.041 3.956 -7.635 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.848 3.378 -9.439 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.402 5.044 -8.120 1.00 0.00 H new ATOM 521 N ASN A 32 -0.521 -0.787 -9.925 1.00 0.00 N ATOM 522 CA ASN A 32 0.470 -1.374 -10.815 1.00 0.00 C ATOM 523 C ASN A 32 1.277 -2.428 -10.088 1.00 0.00 C ATOM 524 O ASN A 32 1.374 -2.425 -8.860 1.00 0.00 O ATOM 525 CB ASN A 32 1.422 -0.315 -11.393 1.00 0.00 C ATOM 526 CG ASN A 32 2.202 -0.851 -12.578 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.657 -1.580 -13.403 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.473 -0.522 -12.677 1.00 0.00 N ATOM 0 H ASN A 32 -0.226 -0.720 -8.951 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.075 -1.831 -11.641 1.00 0.00 H new ATOM 0 HB2 ASN A 32 0.850 0.561 -11.700 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.116 0.013 -10.619 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.032 -0.874 -13.454 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.899 0.085 -11.977 1.00 0.00 H new ATOM 535 N GLU A 33 1.897 -3.278 -10.886 1.00 0.00 N ATOM 536 CA GLU A 33 2.651 -4.447 -10.481 1.00 0.00 C ATOM 537 C GLU A 33 4.088 -4.240 -10.940 1.00 0.00 C ATOM 538 O GLU A 33 4.341 -4.023 -12.135 1.00 0.00 O ATOM 539 CB GLU A 33 2.036 -5.691 -11.133 1.00 0.00 C ATOM 540 CG GLU A 33 0.773 -6.189 -10.427 1.00 0.00 C ATOM 541 CD GLU A 33 -0.043 -7.109 -11.339 1.00 0.00 C ATOM 542 OE1 GLU A 33 0.518 -8.035 -11.964 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.258 -6.841 -11.528 1.00 0.00 O ATOM 0 H GLU A 33 1.886 -3.161 -11.899 1.00 0.00 H new ATOM 0 HA GLU A 33 2.627 -4.588 -9.400 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.797 -5.466 -12.172 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.777 -6.491 -11.142 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.048 -6.724 -9.518 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.163 -5.338 -10.124 1.00 0.00 H new ATOM 550 N LEU A 34 5.007 -4.269 -9.976 1.00 0.00 N ATOM 551 CA LEU A 34 6.454 -4.223 -10.183 1.00 0.00 C ATOM 552 C LEU A 34 7.029 -5.612 -9.821 1.00 0.00 C ATOM 553 O LEU A 34 6.269 -6.566 -9.648 1.00 0.00 O ATOM 554 CB LEU A 34 7.060 -3.053 -9.380 1.00 0.00 C ATOM 555 CG LEU A 34 6.385 -1.679 -9.634 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.288 -0.857 -8.354 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.139 -0.851 -10.671 1.00 0.00 C ATOM 0 H LEU A 34 4.754 -4.328 -8.990 1.00 0.00 H new ATOM 0 HA LEU A 34 6.715 -4.024 -11.222 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.993 -3.285 -8.317 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.120 -2.973 -9.622 1.00 0.00 H new ATOM 0 HG LEU A 34 5.386 -1.906 -10.008 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.810 0.098 -8.570 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.696 -1.400 -7.617 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.288 -0.681 -7.958 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.630 0.102 -10.816 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.156 -0.670 -10.323 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.171 -1.393 -11.616 1.00 0.00 H new ATOM 569 N GLU A 35 8.356 -5.768 -9.779 1.00 0.00 N ATOM 570 CA GLU A 35 9.076 -7.044 -9.727 1.00 0.00 C ATOM 571 C GLU A 35 9.966 -7.232 -8.499 1.00 0.00 C ATOM 572 O GLU A 35 10.776 -8.159 -8.418 1.00 0.00 O ATOM 573 CB GLU A 35 9.895 -7.135 -11.029 1.00 0.00 C ATOM 574 CG GLU A 35 9.191 -8.065 -11.997 1.00 0.00 C ATOM 575 CD GLU A 35 9.484 -9.513 -11.595 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.605 -9.980 -11.893 1.00 0.00 O ATOM 577 OE2 GLU A 35 8.689 -10.126 -10.850 1.00 0.00 O ATOM 0 H GLU A 35 8.988 -4.968 -9.780 1.00 0.00 H new ATOM 0 HA GLU A 35 8.347 -7.849 -9.637 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.006 -6.146 -11.473 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.898 -7.504 -10.816 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.117 -7.880 -11.984 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.534 -7.880 -13.015 1.00 0.00 H new ATOM 584 N ASP A 36 9.774 -6.378 -7.510 1.00 0.00 N ATOM 585 CA ASP A 36 10.789 -6.012 -6.529 1.00 0.00 C ATOM 586 C ASP A 36 10.196 -5.804 -5.132 1.00 0.00 C ATOM 587 O ASP A 36 10.792 -5.141 -4.285 1.00 0.00 O ATOM 588 CB ASP A 36 11.654 -4.835 -7.044 1.00 0.00 C ATOM 589 CG ASP A 36 10.898 -3.644 -7.644 1.00 0.00 C ATOM 590 OD1 ASP A 36 10.297 -3.813 -8.730 1.00 0.00 O ATOM 591 OD2 ASP A 36 10.981 -2.523 -7.093 1.00 0.00 O ATOM 0 H ASP A 36 8.883 -5.904 -7.360 1.00 0.00 H new ATOM 0 HA ASP A 36 11.473 -6.852 -6.407 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.263 -4.471 -6.216 1.00 0.00 H new ATOM 0 HB3 ASP A 36 12.340 -5.220 -7.799 1.00 0.00 H new ATOM 596 N GLY A 37 9.037 -6.406 -4.853 1.00 0.00 N ATOM 597 CA GLY A 37 8.366 -6.348 -3.555 1.00 0.00 C ATOM 598 C GLY A 37 7.534 -5.085 -3.382 1.00 0.00 C ATOM 599 O GLY A 37 7.032 -4.826 -2.289 1.00 0.00 O ATOM 0 H GLY A 37 8.528 -6.960 -5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.722 -7.221 -3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.112 -6.399 -2.762 1.00 0.00 H new ATOM 603 N TRP A 38 7.400 -4.297 -4.445 1.00 0.00 N ATOM 604 CA TRP A 38 6.747 -3.008 -4.459 1.00 0.00 C ATOM 605 C TRP A 38 5.562 -3.071 -5.411 1.00 0.00 C ATOM 606 O TRP A 38 5.584 -3.804 -6.403 1.00 0.00 O ATOM 607 CB TRP A 38 7.772 -1.959 -4.903 1.00 0.00 C ATOM 608 CG TRP A 38 8.839 -1.679 -3.890 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.121 -2.108 -3.911 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.698 -0.932 -2.652 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.768 -1.689 -2.764 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.933 -0.959 -1.948 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.633 -0.234 -2.061 1.00 0.00 C ATOM 614 CZ2 TRP A 38 10.092 -0.332 -0.705 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.771 0.397 -0.815 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.998 0.340 -0.130 1.00 0.00 C ATOM 0 H TRP A 38 7.764 -4.560 -5.361 1.00 0.00 H new ATOM 0 HA TRP A 38 6.374 -2.737 -3.471 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.243 -2.295 -5.827 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.250 -1.030 -5.131 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.570 -2.689 -4.703 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.743 -1.895 -2.549 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.686 -0.181 -2.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.043 -0.364 -0.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.935 0.926 -0.382 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.100 0.812 0.836 1.00 0.00 H new ATOM 627 N MET A 39 4.535 -2.273 -5.131 1.00 0.00 N ATOM 628 CA MET A 39 3.358 -2.118 -5.977 1.00 0.00 C ATOM 629 C MET A 39 3.002 -0.636 -5.975 1.00 0.00 C ATOM 630 O MET A 39 3.082 0.002 -4.922 1.00 0.00 O ATOM 631 CB MET A 39 2.193 -2.940 -5.406 1.00 0.00 C ATOM 632 CG MET A 39 2.469 -4.453 -5.347 1.00 0.00 C ATOM 633 SD MET A 39 1.636 -5.335 -4.003 1.00 0.00 S ATOM 634 CE MET A 39 2.471 -4.608 -2.569 1.00 0.00 C ATOM 0 H MET A 39 4.499 -1.702 -4.287 1.00 0.00 H new ATOM 0 HA MET A 39 3.554 -2.469 -6.990 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.966 -2.582 -4.402 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.305 -2.766 -6.014 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.167 -4.899 -6.295 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.544 -4.607 -5.250 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.176 -5.143 -1.666 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.551 -4.683 -2.700 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.189 -3.559 -2.477 1.00 0.00 H new ATOM 644 N TRP A 40 2.597 -0.089 -7.127 1.00 0.00 N ATOM 645 CA TRP A 40 1.971 1.238 -7.126 1.00 0.00 C ATOM 646 C TRP A 40 0.536 1.084 -6.642 1.00 0.00 C ATOM 647 O TRP A 40 -0.165 0.152 -7.058 1.00 0.00 O ATOM 648 CB TRP A 40 1.971 1.908 -8.505 1.00 0.00 C ATOM 649 CG TRP A 40 1.711 3.388 -8.460 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.528 4.018 -8.655 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.669 4.446 -8.169 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.693 5.387 -8.520 1.00 0.00 N ATOM 653 CE2 TRP A 40 1.999 5.703 -8.204 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.045 4.451 -7.875 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.673 6.910 -7.955 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.731 5.653 -7.627 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.049 6.880 -7.666 1.00 0.00 C ATOM 0 H TRP A 40 2.687 -0.527 -8.044 1.00 0.00 H new ATOM 0 HA TRP A 40 2.555 1.881 -6.467 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.934 1.732 -8.984 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.213 1.434 -9.129 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.406 3.526 -8.882 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.053 6.072 -8.639 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.583 3.515 -7.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.141 7.849 -7.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.788 5.633 -7.405 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.581 7.800 -7.474 1.00 0.00 H new ATOM 668 N VAL A 41 0.071 2.010 -5.807 1.00 0.00 N ATOM 669 CA VAL A 41 -1.247 1.943 -5.195 1.00 0.00 C ATOM 670 C VAL A 41 -1.880 3.329 -5.096 1.00 0.00 C ATOM 671 O VAL A 41 -1.338 4.343 -5.539 1.00 0.00 O ATOM 672 CB VAL A 41 -1.139 1.262 -3.805 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.619 -0.183 -3.855 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.282 2.070 -2.818 1.00 0.00 C ATOM 0 H VAL A 41 0.606 2.835 -5.536 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.902 1.342 -5.825 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.169 1.232 -3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.573 -0.588 -2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.292 -0.791 -4.459 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.377 -0.196 -4.297 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.240 1.549 -1.862 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.727 2.179 -3.217 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.724 3.056 -2.675 1.00 0.00 H new ATOM 684 N THR A 42 -3.050 3.381 -4.473 1.00 0.00 N ATOM 685 CA THR A 42 -3.529 4.560 -3.778 1.00 0.00 C ATOM 686 C THR A 42 -3.986 4.078 -2.408 1.00 0.00 C ATOM 687 O THR A 42 -4.655 3.041 -2.312 1.00 0.00 O ATOM 688 CB THR A 42 -4.640 5.224 -4.593 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.108 5.540 -5.861 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.165 6.489 -3.920 1.00 0.00 C ATOM 0 H THR A 42 -3.698 2.594 -4.438 1.00 0.00 H new ATOM 0 HA THR A 42 -2.763 5.325 -3.654 1.00 0.00 H new ATOM 0 HB THR A 42 -5.483 4.537 -4.676 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.799 5.967 -6.409 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.952 6.927 -4.533 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.567 6.239 -2.938 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.351 7.206 -3.807 1.00 0.00 H new ATOM 698 N ASN A 43 -3.562 4.778 -1.359 1.00 0.00 N ATOM 699 CA ASN A 43 -3.996 4.535 0.001 1.00 0.00 C ATOM 700 C ASN A 43 -5.343 5.213 0.206 1.00 0.00 C ATOM 701 O ASN A 43 -5.431 6.443 0.207 1.00 0.00 O ATOM 702 CB ASN A 43 -2.982 5.101 1.002 1.00 0.00 C ATOM 703 CG ASN A 43 -3.295 4.624 2.418 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.294 3.953 2.661 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.445 4.899 3.386 1.00 0.00 N ATOM 0 H ASN A 43 -2.894 5.544 -1.439 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.079 3.461 0.167 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.976 4.790 0.723 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.000 6.190 0.968 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.619 4.555 4.330 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.613 5.456 3.191 1.00 0.00 H new ATOM 712 N LEU A 44 -6.397 4.430 0.422 1.00 0.00 N ATOM 713 CA LEU A 44 -7.728 4.972 0.677 1.00 0.00 C ATOM 714 C LEU A 44 -7.780 5.746 1.996 1.00 0.00 C ATOM 715 O LEU A 44 -8.799 6.352 2.303 1.00 0.00 O ATOM 716 CB LEU A 44 -8.790 3.860 0.660 1.00 0.00 C ATOM 717 CG LEU A 44 -8.863 3.075 -0.663 1.00 0.00 C ATOM 718 CD1 LEU A 44 -10.007 2.061 -0.600 1.00 0.00 C ATOM 719 CD2 LEU A 44 -9.081 3.979 -1.882 1.00 0.00 C ATOM 0 H LEU A 44 -6.353 3.411 0.425 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.951 5.673 -0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.583 3.163 1.472 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.766 4.302 0.861 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.901 2.577 -0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.055 1.508 -1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.833 1.367 0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.949 2.585 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.124 3.369 -2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.018 4.524 -1.768 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.256 4.687 -1.962 1.00 0.00 H new ATOM 731 N ARG A 45 -6.723 5.740 2.816 1.00 0.00 N ATOM 732 CA ARG A 45 -6.648 6.583 3.996 1.00 0.00 C ATOM 733 C ARG A 45 -6.811 8.061 3.637 1.00 0.00 C ATOM 734 O ARG A 45 -7.448 8.767 4.420 1.00 0.00 O ATOM 735 CB ARG A 45 -5.319 6.304 4.708 1.00 0.00 C ATOM 736 CG ARG A 45 -5.357 6.737 6.170 1.00 0.00 C ATOM 737 CD ARG A 45 -3.982 6.574 6.821 1.00 0.00 C ATOM 738 NE ARG A 45 -3.189 7.809 6.766 1.00 0.00 N ATOM 739 CZ ARG A 45 -3.228 8.806 7.656 1.00 0.00 C ATOM 740 NH1 ARG A 45 -4.141 8.822 8.625 1.00 0.00 N ATOM 741 NH2 ARG A 45 -2.341 9.785 7.553 1.00 0.00 N ATOM 0 H ARG A 45 -5.903 5.150 2.674 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.470 6.347 4.672 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.092 5.239 4.650 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.514 6.830 4.194 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.675 7.777 6.238 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.093 6.143 6.711 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.108 6.272 7.861 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.438 5.773 6.320 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.551 7.916 5.978 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.823 8.067 8.696 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.158 9.589 9.297 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.647 9.768 6.806 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.352 10.556 8.221 1.00 0.00 H new ATOM 755 N THR A 46 -6.216 8.531 2.533 1.00 0.00 N ATOM 756 CA THR A 46 -6.096 9.961 2.247 1.00 0.00 C ATOM 757 C THR A 46 -5.604 10.217 0.813 1.00 0.00 C ATOM 758 O THR A 46 -4.844 11.158 0.591 1.00 0.00 O ATOM 759 CB THR A 46 -5.202 10.618 3.326 1.00 0.00 C ATOM 760 OG1 THR A 46 -5.045 12.005 3.126 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.813 9.990 3.462 1.00 0.00 C ATOM 0 H THR A 46 -5.807 7.931 1.817 1.00 0.00 H new ATOM 0 HA THR A 46 -7.080 10.427 2.295 1.00 0.00 H new ATOM 0 HB THR A 46 -5.747 10.434 4.252 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.872 12.181 2.178 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.253 10.510 4.239 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.914 8.938 3.730 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.281 10.074 2.514 1.00 0.00 H new ATOM 769 N ASP A 47 -5.972 9.371 -0.152 1.00 0.00 N ATOM 770 CA ASP A 47 -5.747 9.569 -1.594 1.00 0.00 C ATOM 771 C ASP A 47 -4.282 9.546 -2.040 1.00 0.00 C ATOM 772 O ASP A 47 -4.006 9.570 -3.236 1.00 0.00 O ATOM 773 CB ASP A 47 -6.436 10.861 -2.081 1.00 0.00 C ATOM 774 CG ASP A 47 -6.829 10.817 -3.558 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.633 9.921 -3.922 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.517 11.766 -4.314 1.00 0.00 O ATOM 0 H ASP A 47 -6.453 8.495 0.052 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.200 8.697 -2.066 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.328 11.038 -1.480 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.767 11.706 -1.915 1.00 0.00 H new ATOM 781 N GLU A 48 -3.349 9.453 -1.093 1.00 0.00 N ATOM 782 CA GLU A 48 -1.915 9.349 -1.308 1.00 0.00 C ATOM 783 C GLU A 48 -1.616 8.185 -2.253 1.00 0.00 C ATOM 784 O GLU A 48 -1.921 7.029 -1.938 1.00 0.00 O ATOM 785 CB GLU A 48 -1.219 9.136 0.045 1.00 0.00 C ATOM 786 CG GLU A 48 -1.032 10.442 0.827 1.00 0.00 C ATOM 787 CD GLU A 48 -0.482 10.212 2.239 1.00 0.00 C ATOM 788 OE1 GLU A 48 -0.042 9.092 2.593 1.00 0.00 O ATOM 789 OE2 GLU A 48 -0.523 11.149 3.067 1.00 0.00 O ATOM 0 H GLU A 48 -3.592 9.448 -0.102 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.541 10.266 -1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.805 8.439 0.644 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.246 8.674 -0.121 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.353 11.095 0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.988 10.961 0.894 1.00 0.00 H new ATOM 796 N GLN A 49 -1.021 8.481 -3.409 1.00 0.00 N ATOM 797 CA GLN A 49 -0.452 7.467 -4.286 1.00 0.00 C ATOM 798 C GLN A 49 1.047 7.418 -4.089 1.00 0.00 C ATOM 799 O GLN A 49 1.667 8.401 -3.669 1.00 0.00 O ATOM 800 CB GLN A 49 -0.752 7.733 -5.765 1.00 0.00 C ATOM 801 CG GLN A 49 -2.234 8.016 -6.008 1.00 0.00 C ATOM 802 CD GLN A 49 -2.580 9.494 -6.093 1.00 0.00 C ATOM 803 OE1 GLN A 49 -1.783 10.379 -5.797 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.755 9.784 -6.621 1.00 0.00 N ATOM 0 H GLN A 49 -0.922 9.433 -3.761 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.912 6.515 -4.021 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.160 8.582 -6.108 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.446 6.871 -6.358 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.538 7.529 -6.935 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.815 7.564 -5.204 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.405 9.035 -6.861 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.013 10.757 -6.789 1.00 0.00 H new ATOM 813 N GLY A 50 1.622 6.282 -4.452 1.00 0.00 N ATOM 814 CA GLY A 50 3.022 5.995 -4.287 1.00 0.00 C ATOM 815 C GLY A 50 3.208 4.494 -4.202 1.00 0.00 C ATOM 816 O GLY A 50 2.284 3.705 -4.435 1.00 0.00 O ATOM 0 H GLY A 50 1.103 5.516 -4.882 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.591 6.399 -5.125 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.401 6.474 -3.384 1.00 0.00 H new ATOM 820 N LEU A 51 4.435 4.116 -3.881 1.00 0.00 N ATOM 821 CA LEU A 51 4.868 2.747 -3.681 1.00 0.00 C ATOM 822 C LEU A 51 4.622 2.340 -2.231 1.00 0.00 C ATOM 823 O LEU A 51 4.795 3.157 -1.320 1.00 0.00 O ATOM 824 CB LEU A 51 6.364 2.655 -4.030 1.00 0.00 C ATOM 825 CG LEU A 51 6.650 2.962 -5.510 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.140 3.194 -5.746 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.162 1.818 -6.399 1.00 0.00 C ATOM 0 H LEU A 51 5.190 4.789 -3.747 1.00 0.00 H new ATOM 0 HA LEU A 51 4.306 2.069 -4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.922 3.352 -3.405 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.727 1.654 -3.794 1.00 0.00 H new ATOM 0 HG LEU A 51 6.111 3.873 -5.769 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.312 3.409 -6.801 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.477 4.038 -5.144 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.697 2.301 -5.462 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.373 2.053 -7.442 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.677 0.898 -6.123 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.088 1.687 -6.266 1.00 0.00 H new ATOM 839 N ILE A 52 4.264 1.069 -2.027 1.00 0.00 N ATOM 840 CA ILE A 52 4.173 0.400 -0.729 1.00 0.00 C ATOM 841 C ILE A 52 4.737 -1.017 -0.885 1.00 0.00 C ATOM 842 O ILE A 52 4.695 -1.579 -1.985 1.00 0.00 O ATOM 843 CB ILE A 52 2.721 0.376 -0.205 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.790 -0.505 -1.064 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.153 1.796 -0.088 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.494 -1.851 -0.401 1.00 0.00 C ATOM 0 H ILE A 52 4.018 0.451 -2.800 1.00 0.00 H new ATOM 0 HA ILE A 52 4.755 0.950 0.011 1.00 0.00 H new ATOM 0 HB ILE A 52 2.761 -0.072 0.788 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.854 0.024 -1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.250 -0.675 -2.038 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.129 1.749 0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.764 2.376 0.604 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.162 2.273 -1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.835 -2.436 -1.043 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.427 -2.394 -0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.009 -1.684 0.561 1.00 0.00 H new ATOM 858 N VAL A 53 5.263 -1.587 0.200 1.00 0.00 N ATOM 859 CA VAL A 53 5.960 -2.866 0.173 1.00 0.00 C ATOM 860 C VAL A 53 4.989 -3.995 0.535 1.00 0.00 C ATOM 861 O VAL A 53 4.173 -3.852 1.450 1.00 0.00 O ATOM 862 CB VAL A 53 7.214 -2.783 1.075 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.905 -2.605 2.573 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.152 -3.979 0.864 1.00 0.00 C ATOM 0 H VAL A 53 5.215 -1.167 1.128 1.00 0.00 H new ATOM 0 HA VAL A 53 6.320 -3.099 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 53 7.721 -1.873 0.755 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.838 -2.556 3.134 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.344 -1.683 2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.314 -3.450 2.926 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.019 -3.881 1.517 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.623 -4.902 1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.481 -4.005 -0.175 1.00 0.00 H new ATOM 874 N GLU A 54 5.109 -5.143 -0.133 1.00 0.00 N ATOM 875 CA GLU A 54 4.241 -6.298 0.074 1.00 0.00 C ATOM 876 C GLU A 54 4.494 -7.015 1.408 1.00 0.00 C ATOM 877 O GLU A 54 3.749 -7.922 1.787 1.00 0.00 O ATOM 878 CB GLU A 54 4.373 -7.282 -1.094 1.00 0.00 C ATOM 879 CG GLU A 54 5.738 -7.973 -1.182 1.00 0.00 C ATOM 880 CD GLU A 54 5.640 -9.188 -2.091 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.700 -9.023 -3.330 1.00 0.00 O ATOM 882 OE2 GLU A 54 5.432 -10.290 -1.535 1.00 0.00 O ATOM 0 H GLU A 54 5.824 -5.297 -0.844 1.00 0.00 H new ATOM 0 HA GLU A 54 3.221 -5.915 0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.598 -8.043 -1.002 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.187 -6.749 -2.026 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.484 -7.278 -1.567 1.00 0.00 H new ATOM 0 HG3 GLU A 54 6.068 -8.276 -0.188 1.00 0.00 H new ATOM 889 N ASP A 55 5.565 -6.648 2.111 1.00 0.00 N ATOM 890 CA ASP A 55 6.017 -7.294 3.341 1.00 0.00 C ATOM 891 C ASP A 55 4.997 -7.143 4.481 1.00 0.00 C ATOM 892 O ASP A 55 4.979 -7.942 5.421 1.00 0.00 O ATOM 893 CB ASP A 55 7.365 -6.662 3.739 1.00 0.00 C ATOM 894 CG ASP A 55 7.940 -7.208 5.054 1.00 0.00 C ATOM 895 OD1 ASP A 55 8.423 -8.369 5.120 1.00 0.00 O ATOM 896 OD2 ASP A 55 7.947 -6.461 6.057 1.00 0.00 O ATOM 0 H ASP A 55 6.160 -5.868 1.831 1.00 0.00 H new ATOM 0 HA ASP A 55 6.128 -8.364 3.163 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.086 -6.832 2.939 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.238 -5.583 3.829 1.00 0.00 H new ATOM 901 N LEU A 56 4.112 -6.145 4.384 1.00 0.00 N ATOM 902 CA LEU A 56 3.329 -5.612 5.499 1.00 0.00 C ATOM 903 C LEU A 56 1.828 -5.595 5.193 1.00 0.00 C ATOM 904 O LEU A 56 1.064 -4.989 5.953 1.00 0.00 O ATOM 905 CB LEU A 56 3.861 -4.206 5.867 1.00 0.00 C ATOM 906 CG LEU A 56 5.337 -4.211 6.320 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.901 -2.800 6.369 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.522 -4.835 7.703 1.00 0.00 C ATOM 0 H LEU A 56 3.917 -5.674 3.501 1.00 0.00 H new ATOM 0 HA LEU A 56 3.449 -6.271 6.359 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.755 -3.548 5.005 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.245 -3.789 6.664 1.00 0.00 H new ATOM 0 HG LEU A 56 5.869 -4.811 5.582 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.942 -2.835 6.691 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.843 -2.350 5.378 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.323 -2.201 7.073 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.578 -4.814 7.974 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.948 -4.270 8.437 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.173 -5.867 7.686 1.00 0.00 H new ATOM 920 N VAL A 57 1.390 -6.250 4.113 1.00 0.00 N ATOM 921 CA VAL A 57 0.004 -6.230 3.646 1.00 0.00 C ATOM 922 C VAL A 57 -0.574 -7.647 3.553 1.00 0.00 C ATOM 923 O VAL A 57 0.168 -8.625 3.615 1.00 0.00 O ATOM 924 CB VAL A 57 -0.109 -5.442 2.323 1.00 0.00 C ATOM 925 CG1 VAL A 57 0.468 -4.024 2.452 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.575 -6.149 1.147 1.00 0.00 C ATOM 0 H VAL A 57 2.003 -6.819 3.529 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.607 -5.705 4.381 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.177 -5.384 2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.369 -3.503 1.500 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.077 -3.478 3.222 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.521 -4.083 2.726 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.462 -5.547 0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.635 -6.278 1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.115 -7.125 0.992 1.00 0.00 H new ATOM 936 N GLU A 58 -1.892 -7.753 3.388 1.00 0.00 N ATOM 937 CA GLU A 58 -2.641 -8.950 3.030 1.00 0.00 C ATOM 938 C GLU A 58 -3.355 -8.694 1.711 1.00 0.00 C ATOM 939 O GLU A 58 -3.737 -7.556 1.407 1.00 0.00 O ATOM 940 CB GLU A 58 -3.661 -9.342 4.126 1.00 0.00 C ATOM 941 CG GLU A 58 -4.723 -8.252 4.393 1.00 0.00 C ATOM 942 CD GLU A 58 -6.042 -8.749 4.992 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.686 -9.643 4.399 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.534 -8.181 5.999 1.00 0.00 O ATOM 0 H GLU A 58 -2.504 -6.946 3.510 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.946 -9.784 2.931 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.163 -10.264 3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.126 -9.552 5.052 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.295 -7.510 5.067 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.940 -7.743 3.454 1.00 0.00 H new ATOM 951 N GLU A 59 -3.592 -9.771 0.966 1.00 0.00 N ATOM 952 CA GLU A 59 -4.356 -9.786 -0.270 1.00 0.00 C ATOM 953 C GLU A 59 -5.858 -9.688 0.030 1.00 0.00 C ATOM 954 O GLU A 59 -6.634 -10.579 -0.302 1.00 0.00 O ATOM 955 CB GLU A 59 -3.977 -11.016 -1.128 1.00 0.00 C ATOM 956 CG GLU A 59 -4.194 -12.384 -0.444 1.00 0.00 C ATOM 957 CD GLU A 59 -5.083 -13.352 -1.245 1.00 0.00 C ATOM 958 OE1 GLU A 59 -4.652 -13.873 -2.307 1.00 0.00 O ATOM 959 OE2 GLU A 59 -6.240 -13.629 -0.848 1.00 0.00 O ATOM 0 H GLU A 59 -3.240 -10.694 1.222 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.103 -8.910 -0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.560 -10.991 -2.049 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.928 -10.932 -1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.224 -12.852 -0.276 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.643 -12.221 0.536 1.00 0.00 H new ATOM 966 N VAL A 60 -6.292 -8.613 0.685 1.00 0.00 N ATOM 967 CA VAL A 60 -7.680 -8.468 1.105 1.00 0.00 C ATOM 968 C VAL A 60 -8.623 -8.549 -0.105 1.00 0.00 C ATOM 969 O VAL A 60 -8.253 -8.273 -1.252 1.00 0.00 O ATOM 970 CB VAL A 60 -7.836 -7.168 1.921 1.00 0.00 C ATOM 971 CG1 VAL A 60 -7.919 -5.918 1.035 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.024 -7.182 2.893 1.00 0.00 C ATOM 0 H VAL A 60 -5.695 -7.825 0.937 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.964 -9.293 1.759 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.923 -7.121 2.515 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.028 -5.034 1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.009 -5.832 0.441 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.779 -6.000 0.370 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.066 -6.234 3.429 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -9.949 -7.325 2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -8.901 -7.997 3.606 1.00 0.00 H new ATOM 982 N GLY A 61 -9.878 -8.880 0.177 1.00 0.00 N ATOM 983 CA GLY A 61 -10.940 -8.944 -0.813 1.00 0.00 C ATOM 984 C GLY A 61 -12.296 -8.565 -0.236 1.00 0.00 C ATOM 985 O GLY A 61 -13.324 -8.976 -0.780 1.00 0.00 O ATOM 0 H GLY A 61 -10.189 -9.115 1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -10.701 -8.277 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -10.991 -9.953 -1.222 1.00 0.00 H new ATOM 989 N ARG A 62 -12.314 -7.846 0.888 1.00 0.00 N ATOM 990 CA ARG A 62 -13.545 -7.472 1.568 1.00 0.00 C ATOM 991 C ARG A 62 -14.343 -6.512 0.695 1.00 0.00 C ATOM 992 O ARG A 62 -15.579 -6.676 0.639 1.00 0.00 O ATOM 993 CB ARG A 62 -13.240 -6.967 2.991 1.00 0.00 C ATOM 994 CG ARG A 62 -13.036 -5.456 3.112 1.00 0.00 C ATOM 995 CD ARG A 62 -12.544 -5.137 4.523 1.00 0.00 C ATOM 996 NE ARG A 62 -12.374 -3.700 4.708 1.00 0.00 N ATOM 997 CZ ARG A 62 -13.230 -2.780 5.168 1.00 0.00 C ATOM 998 NH1 ARG A 62 -14.474 -3.083 5.529 1.00 0.00 N ATOM 999 NH2 ARG A 62 -12.807 -1.525 5.255 1.00 0.00 N ATOM 0 H ARG A 62 -11.470 -7.508 1.350 1.00 0.00 H new ATOM 0 HA ARG A 62 -14.189 -8.340 1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -14.059 -7.261 3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -12.343 -7.470 3.354 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.312 -5.113 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.970 -4.932 2.910 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -13.256 -5.519 5.255 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -11.597 -5.645 4.705 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.457 -3.339 4.445 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -14.805 -4.045 5.460 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -15.097 -2.353 5.875 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.855 -1.287 4.975 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -13.434 -0.798 5.601 1.00 0.00 H new TER 1013 ARG A 62