USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 396 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 51 SER OG : rot 98:sc= 0.881 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -8.06! C(o=-11!,f=-7.2!) USER MOD Set 2.1: A 44 SER OG : rot -11:sc= 0.768 USER MOD Set 2.2: A 47 THR OG1 : rot -83:sc= 0.801 USER MOD Set 3.1: A 33 ASN : amide:sc= -0.64 K(o=-0.74,f=-8.5!) USER MOD Set 3.2: A 36 ASN : amide:sc= -0.101 X(o=-0.74,f=-1) USER MOD Single : A 1 LEU N :NH3+ -152:sc= 0.0143 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -3:sc= 0.69! USER MOD Single : A 11 TYR OH : rot 46:sc= -2.86! USER MOD Single : A 13 LYS NZ :NH3+ -140:sc= -0.195 (180deg=-0.876) USER MOD Single : A 17 THR OG1 : rot -150:sc= -0.523 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -39:sc= 0.0186 USER MOD Single : A 28 ASN : amide:sc= -0.68 X(o=-0.68,f=-0.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -63:sc= 0.69 USER MOD Single : A 31 TYR OH : rot 175:sc= -0.829 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.87 K(o=-1.9,f=-6.5!) USER MOD Single : A 45 ASN : amide:sc= -0.0631 X(o=-0.063,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.266) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.809 14.008 0.522 1.00 0.00 N ATOM 2 CA LEU A 1 14.501 13.690 -0.121 1.00 0.00 C ATOM 3 C LEU A 1 13.589 13.003 0.897 1.00 0.00 C ATOM 4 O LEU A 1 13.845 13.020 2.085 1.00 0.00 O ATOM 5 CB LEU A 1 14.731 12.758 -1.312 1.00 0.00 C ATOM 6 CG LEU A 1 14.243 13.436 -2.594 1.00 0.00 C ATOM 7 CD1 LEU A 1 15.285 13.253 -3.698 1.00 0.00 C ATOM 8 CD2 LEU A 1 12.922 12.803 -3.036 1.00 0.00 C ATOM 0 H1 LEU A 1 16.230 14.839 0.060 1.00 0.00 H new ATOM 0 H2 LEU A 1 15.660 14.211 1.531 1.00 0.00 H new ATOM 0 H3 LEU A 1 16.451 13.195 0.424 1.00 0.00 H new ATOM 0 HA LEU A 1 14.032 14.611 -0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 1 15.790 12.515 -1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 1 14.199 11.819 -1.160 1.00 0.00 H new ATOM 0 HG LEU A 1 14.094 14.499 -2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 1 14.937 13.736 -4.611 1.00 0.00 H new ATOM 0 HD12 LEU A 1 16.228 13.703 -3.387 1.00 0.00 H new ATOM 0 HD13 LEU A 1 15.434 12.190 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 1 12.575 13.286 -3.949 1.00 0.00 H new ATOM 0 HD22 LEU A 1 13.073 11.740 -3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 1 12.176 12.932 -2.251 1.00 0.00 H new ATOM 22 N ALA A 2 12.528 12.397 0.441 1.00 0.00 N ATOM 23 CA ALA A 2 11.601 11.708 1.384 1.00 0.00 C ATOM 24 C ALA A 2 10.377 11.206 0.618 1.00 0.00 C ATOM 25 O ALA A 2 10.309 10.060 0.220 1.00 0.00 O ATOM 26 CB ALA A 2 11.155 12.693 2.468 1.00 0.00 C ATOM 0 H ALA A 2 12.262 12.349 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 2 12.112 10.864 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.477 12.192 3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.027 13.054 3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 2 10.643 13.536 2.005 1.00 0.00 H new ATOM 32 N ALA A 3 9.408 12.055 0.408 1.00 0.00 N ATOM 33 CA ALA A 3 8.188 11.626 -0.332 1.00 0.00 C ATOM 34 C ALA A 3 7.353 10.699 0.553 1.00 0.00 C ATOM 35 O ALA A 3 7.877 9.955 1.359 1.00 0.00 O ATOM 36 CB ALA A 3 8.596 10.881 -1.604 1.00 0.00 C ATOM 0 H ALA A 3 9.409 13.027 0.717 1.00 0.00 H new ATOM 0 HA ALA A 3 7.599 12.504 -0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.703 10.568 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.191 11.540 -2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.186 10.004 -1.338 1.00 0.00 H new ATOM 42 N VAL A 4 6.057 10.735 0.409 1.00 0.00 N ATOM 43 CA VAL A 4 5.190 9.851 1.239 1.00 0.00 C ATOM 44 C VAL A 4 4.242 9.068 0.330 1.00 0.00 C ATOM 45 O VAL A 4 3.060 9.342 0.266 1.00 0.00 O ATOM 46 CB VAL A 4 4.375 10.703 2.217 1.00 0.00 C ATOM 47 CG1 VAL A 4 5.248 11.094 3.412 1.00 0.00 C ATOM 48 CG2 VAL A 4 3.888 11.970 1.510 1.00 0.00 C ATOM 0 H VAL A 4 5.561 11.338 -0.247 1.00 0.00 H new ATOM 0 HA VAL A 4 5.814 9.155 1.800 1.00 0.00 H new ATOM 0 HB VAL A 4 3.518 10.127 2.566 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.665 11.700 4.106 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.595 10.194 3.919 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.107 11.667 3.063 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.308 12.575 2.207 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.746 12.543 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.262 11.695 0.661 1.00 0.00 H new ATOM 58 N SER A 5 4.748 8.091 -0.375 1.00 0.00 N ATOM 59 CA SER A 5 3.873 7.291 -1.278 1.00 0.00 C ATOM 60 C SER A 5 4.593 6.003 -1.683 1.00 0.00 C ATOM 61 O SER A 5 5.775 6.002 -1.968 1.00 0.00 O ATOM 62 CB SER A 5 3.545 8.106 -2.528 1.00 0.00 C ATOM 63 OG SER A 5 4.719 8.773 -2.974 1.00 0.00 O ATOM 0 H SER A 5 5.729 7.813 -0.364 1.00 0.00 H new ATOM 0 HA SER A 5 2.950 7.041 -0.756 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.163 7.453 -3.313 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.762 8.831 -2.308 1.00 0.00 H new ATOM 0 HG SER A 5 4.513 9.296 -3.777 1.00 0.00 H new ATOM 69 N VAL A 6 3.889 4.905 -1.710 1.00 0.00 N ATOM 70 CA VAL A 6 4.528 3.614 -2.093 1.00 0.00 C ATOM 71 C VAL A 6 4.557 3.486 -3.620 1.00 0.00 C ATOM 72 O VAL A 6 3.784 4.111 -4.319 1.00 0.00 O ATOM 73 CB VAL A 6 3.719 2.460 -1.501 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.515 1.160 -1.619 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.431 2.746 -0.025 1.00 0.00 C ATOM 0 H VAL A 6 2.896 4.846 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 6 5.548 3.584 -1.710 1.00 0.00 H new ATOM 0 HB VAL A 6 2.780 2.360 -2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.936 0.339 -1.196 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.723 0.954 -2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.455 1.258 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.854 1.924 0.399 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.372 2.846 0.516 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.862 3.672 0.062 1.00 0.00 H new ATOM 85 N ASP A 7 5.439 2.676 -4.142 1.00 0.00 N ATOM 86 CA ASP A 7 5.510 2.507 -5.622 1.00 0.00 C ATOM 87 C ASP A 7 4.355 1.617 -6.078 1.00 0.00 C ATOM 88 O ASP A 7 3.856 0.802 -5.326 1.00 0.00 O ATOM 89 CB ASP A 7 6.838 1.847 -6.001 1.00 0.00 C ATOM 90 CG ASP A 7 7.250 2.298 -7.403 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.770 1.711 -8.359 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.040 3.223 -7.499 1.00 0.00 O ATOM 0 H ASP A 7 6.112 2.125 -3.609 1.00 0.00 H new ATOM 0 HA ASP A 7 5.441 3.482 -6.105 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.609 2.117 -5.279 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.739 0.762 -5.971 1.00 0.00 H new ATOM 97 N CYS A 8 3.920 1.759 -7.300 1.00 0.00 N ATOM 98 CA CYS A 8 2.795 0.909 -7.779 1.00 0.00 C ATOM 99 C CYS A 8 2.971 0.586 -9.264 1.00 0.00 C ATOM 100 O CYS A 8 2.010 0.461 -9.997 1.00 0.00 O ATOM 101 CB CYS A 8 1.474 1.643 -7.570 1.00 0.00 C ATOM 102 SG CYS A 8 0.882 1.323 -5.900 1.00 0.00 S ATOM 0 H CYS A 8 4.291 2.421 -7.982 1.00 0.00 H new ATOM 0 HA CYS A 8 2.790 -0.022 -7.212 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.610 2.714 -7.722 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.738 1.308 -8.301 1.00 0.00 H new ATOM 107 N SER A 9 4.186 0.435 -9.712 1.00 0.00 N ATOM 108 CA SER A 9 4.407 0.103 -11.147 1.00 0.00 C ATOM 109 C SER A 9 4.438 -1.416 -11.310 1.00 0.00 C ATOM 110 O SER A 9 4.527 -1.939 -12.403 1.00 0.00 O ATOM 111 CB SER A 9 5.733 0.703 -11.617 1.00 0.00 C ATOM 112 OG SER A 9 6.106 0.109 -12.854 1.00 0.00 O ATOM 0 H SER A 9 5.032 0.527 -9.150 1.00 0.00 H new ATOM 0 HA SER A 9 3.598 0.518 -11.749 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.636 1.782 -11.734 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.508 0.532 -10.870 1.00 0.00 H new ATOM 0 HG SER A 9 5.454 -0.582 -13.095 1.00 0.00 H new ATOM 118 N GLU A 10 4.366 -2.119 -10.220 1.00 0.00 N ATOM 119 CA GLU A 10 4.390 -3.607 -10.266 1.00 0.00 C ATOM 120 C GLU A 10 3.086 -4.144 -9.666 1.00 0.00 C ATOM 121 O GLU A 10 3.066 -5.175 -9.024 1.00 0.00 O ATOM 122 CB GLU A 10 5.570 -4.121 -9.433 1.00 0.00 C ATOM 123 CG GLU A 10 6.696 -3.081 -9.408 1.00 0.00 C ATOM 124 CD GLU A 10 6.933 -2.544 -10.818 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.512 -3.197 -11.758 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.525 -1.485 -10.933 1.00 0.00 O ATOM 0 H GLU A 10 4.290 -1.722 -9.284 1.00 0.00 H new ATOM 0 HA GLU A 10 4.494 -3.942 -11.298 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.240 -4.335 -8.416 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.939 -5.057 -9.852 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.434 -2.263 -8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.611 -3.530 -9.021 1.00 0.00 H new ATOM 133 N TYR A 11 2.003 -3.442 -9.856 1.00 0.00 N ATOM 134 CA TYR A 11 0.711 -3.889 -9.288 1.00 0.00 C ATOM 135 C TYR A 11 -0.366 -3.845 -10.382 1.00 0.00 C ATOM 136 O TYR A 11 -0.184 -3.218 -11.407 1.00 0.00 O ATOM 137 CB TYR A 11 0.358 -2.949 -8.130 1.00 0.00 C ATOM 138 CG TYR A 11 1.241 -3.288 -6.952 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.866 -4.285 -6.040 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.446 -2.602 -6.780 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.707 -4.592 -4.959 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.281 -2.906 -5.701 1.00 0.00 C ATOM 143 CZ TYR A 11 2.912 -3.900 -4.793 1.00 0.00 C ATOM 144 OH TYR A 11 3.737 -4.201 -3.732 1.00 0.00 O ATOM 0 H TYR A 11 1.963 -2.571 -10.386 1.00 0.00 H new ATOM 0 HA TYR A 11 0.775 -4.913 -8.919 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.505 -1.910 -8.427 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.692 -3.058 -7.860 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.066 -4.815 -6.169 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.733 -1.834 -7.483 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.424 -5.362 -4.256 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.211 -2.372 -5.570 1.00 0.00 H new ATOM 0 HH TYR A 11 3.826 -5.174 -3.653 1.00 0.00 H new ATOM 154 N PRO A 12 -1.448 -4.534 -10.130 1.00 0.00 N ATOM 155 CA PRO A 12 -1.645 -5.283 -8.884 1.00 0.00 C ATOM 156 C PRO A 12 -1.025 -6.680 -8.986 1.00 0.00 C ATOM 157 O PRO A 12 -1.055 -7.313 -10.023 1.00 0.00 O ATOM 158 CB PRO A 12 -3.169 -5.365 -8.762 1.00 0.00 C ATOM 159 CG PRO A 12 -3.736 -5.177 -10.196 1.00 0.00 C ATOM 160 CD PRO A 12 -2.582 -4.635 -11.065 1.00 0.00 C ATOM 0 HA PRO A 12 -1.174 -4.813 -8.021 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.474 -6.326 -8.347 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.547 -4.593 -8.091 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.107 -6.122 -10.592 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.576 -4.482 -10.192 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.357 -5.306 -11.894 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.830 -3.666 -11.498 1.00 0.00 H new ATOM 168 N LYS A 13 -0.466 -7.163 -7.908 1.00 0.00 N ATOM 169 CA LYS A 13 0.159 -8.519 -7.923 1.00 0.00 C ATOM 170 C LYS A 13 -0.830 -9.527 -7.325 1.00 0.00 C ATOM 171 O LYS A 13 -1.620 -9.180 -6.469 1.00 0.00 O ATOM 172 CB LYS A 13 1.453 -8.508 -7.099 1.00 0.00 C ATOM 173 CG LYS A 13 1.945 -7.071 -6.901 1.00 0.00 C ATOM 174 CD LYS A 13 3.475 -7.056 -6.871 1.00 0.00 C ATOM 175 CE LYS A 13 3.976 -8.128 -5.899 1.00 0.00 C ATOM 176 NZ LYS A 13 4.629 -9.227 -6.665 1.00 0.00 N ATOM 0 H LYS A 13 -0.415 -6.675 -7.014 1.00 0.00 H new ATOM 0 HA LYS A 13 0.400 -8.801 -8.948 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.279 -8.977 -6.130 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.219 -9.096 -7.605 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.580 -6.436 -7.708 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.548 -6.664 -5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.871 -7.241 -7.869 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.834 -6.074 -6.563 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.683 -7.692 -5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.144 -8.522 -5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.372 -10.143 -6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.310 -9.198 -7.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.662 -9.108 -6.631 1.00 0.00 H new ATOM 190 N PRO A 14 -0.773 -10.746 -7.807 1.00 0.00 N ATOM 191 CA PRO A 14 -1.675 -11.828 -7.352 1.00 0.00 C ATOM 192 C PRO A 14 -1.243 -12.390 -5.994 1.00 0.00 C ATOM 193 O PRO A 14 -1.720 -13.422 -5.566 1.00 0.00 O ATOM 194 CB PRO A 14 -1.540 -12.889 -8.445 1.00 0.00 C ATOM 195 CG PRO A 14 -0.185 -12.627 -9.142 1.00 0.00 C ATOM 196 CD PRO A 14 0.183 -11.161 -8.861 1.00 0.00 C ATOM 0 HA PRO A 14 -2.699 -11.483 -7.210 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.570 -13.892 -8.019 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.363 -12.820 -9.157 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.583 -13.299 -8.759 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.260 -12.808 -10.214 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.215 -11.066 -8.523 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.083 -10.546 -9.755 1.00 0.00 H new ATOM 204 N ALA A 15 -0.356 -11.719 -5.316 1.00 0.00 N ATOM 205 CA ALA A 15 0.102 -12.209 -3.980 1.00 0.00 C ATOM 206 C ALA A 15 1.450 -11.572 -3.633 1.00 0.00 C ATOM 207 O ALA A 15 2.265 -11.316 -4.496 1.00 0.00 O ATOM 208 CB ALA A 15 0.264 -13.732 -4.016 1.00 0.00 C ATOM 0 H ALA A 15 0.075 -10.849 -5.628 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.639 -11.937 -3.228 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.598 -14.086 -3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.692 -14.194 -4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.002 -14.002 -4.772 1.00 0.00 H new ATOM 214 N CYS A 16 1.697 -11.319 -2.374 1.00 0.00 N ATOM 215 CA CYS A 16 2.998 -10.707 -1.987 1.00 0.00 C ATOM 216 C CYS A 16 3.693 -11.582 -0.950 1.00 0.00 C ATOM 217 O CYS A 16 3.147 -12.559 -0.480 1.00 0.00 O ATOM 218 CB CYS A 16 2.772 -9.318 -1.385 1.00 0.00 C ATOM 219 SG CYS A 16 4.128 -8.240 -1.913 1.00 0.00 S ATOM 0 H CYS A 16 1.057 -11.509 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 16 3.618 -10.622 -2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.815 -8.913 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.736 -9.377 -0.297 1.00 0.00 H new ATOM 224 N THR A 17 4.891 -11.225 -0.574 1.00 0.00 N ATOM 225 CA THR A 17 5.616 -12.020 0.451 1.00 0.00 C ATOM 226 C THR A 17 4.810 -11.965 1.749 1.00 0.00 C ATOM 227 O THR A 17 3.599 -12.041 1.733 1.00 0.00 O ATOM 228 CB THR A 17 7.012 -11.428 0.669 1.00 0.00 C ATOM 229 OG1 THR A 17 6.893 -10.092 1.136 1.00 0.00 O ATOM 230 CG2 THR A 17 7.784 -11.443 -0.652 1.00 0.00 C ATOM 0 H THR A 17 5.397 -10.416 -0.934 1.00 0.00 H new ATOM 0 HA THR A 17 5.728 -13.054 0.125 1.00 0.00 H new ATOM 0 HB THR A 17 7.548 -12.023 1.409 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.667 -9.571 0.837 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.777 -11.022 -0.498 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.876 -12.469 -1.008 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.249 -10.849 -1.393 1.00 0.00 H new ATOM 238 N LEU A 18 5.451 -11.830 2.872 1.00 0.00 N ATOM 239 CA LEU A 18 4.675 -11.772 4.138 1.00 0.00 C ATOM 240 C LEU A 18 5.268 -10.727 5.080 1.00 0.00 C ATOM 241 O LEU A 18 4.891 -10.642 6.232 1.00 0.00 O ATOM 242 CB LEU A 18 4.697 -13.137 4.818 1.00 0.00 C ATOM 243 CG LEU A 18 6.145 -13.578 5.041 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.263 -14.272 6.399 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.555 -14.553 3.936 1.00 0.00 C ATOM 0 H LEU A 18 6.464 -11.758 2.969 1.00 0.00 H new ATOM 0 HA LEU A 18 3.647 -11.495 3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.171 -13.088 5.771 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.174 -13.869 4.203 1.00 0.00 H new ATOM 0 HG LEU A 18 6.798 -12.706 5.020 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.294 -14.586 6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.968 -13.580 7.188 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.610 -15.145 6.420 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.586 -14.868 4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.901 -15.425 3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.470 -14.061 2.967 1.00 0.00 H new ATOM 257 N GLU A 19 6.177 -9.922 4.608 1.00 0.00 N ATOM 258 CA GLU A 19 6.755 -8.879 5.498 1.00 0.00 C ATOM 259 C GLU A 19 5.600 -8.084 6.094 1.00 0.00 C ATOM 260 O GLU A 19 4.449 -8.408 5.884 1.00 0.00 O ATOM 261 CB GLU A 19 7.662 -7.940 4.699 1.00 0.00 C ATOM 262 CG GLU A 19 8.580 -8.759 3.793 1.00 0.00 C ATOM 263 CD GLU A 19 9.179 -9.925 4.582 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.430 -10.822 4.935 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.375 -9.901 4.822 1.00 0.00 O ATOM 0 H GLU A 19 6.541 -9.940 3.656 1.00 0.00 H new ATOM 0 HA GLU A 19 7.351 -9.346 6.282 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.058 -7.258 4.100 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.256 -7.328 5.378 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.020 -9.136 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.376 -8.127 3.399 1.00 0.00 H new ATOM 272 N TYR A 20 5.871 -7.048 6.829 1.00 0.00 N ATOM 273 CA TYR A 20 4.737 -6.281 7.405 1.00 0.00 C ATOM 274 C TYR A 20 4.961 -4.776 7.280 1.00 0.00 C ATOM 275 O TYR A 20 5.483 -4.130 8.167 1.00 0.00 O ATOM 276 CB TYR A 20 4.537 -6.657 8.874 1.00 0.00 C ATOM 277 CG TYR A 20 3.132 -6.281 9.293 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.045 -6.567 8.453 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.917 -5.637 10.517 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.748 -6.212 8.838 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.617 -5.280 10.902 1.00 0.00 C ATOM 282 CZ TYR A 20 0.533 -5.567 10.062 1.00 0.00 C ATOM 283 OH TYR A 20 -0.746 -5.214 10.441 1.00 0.00 O ATOM 0 H TYR A 20 6.805 -6.704 7.053 1.00 0.00 H new ATOM 0 HA TYR A 20 3.841 -6.538 6.841 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.698 -7.726 9.014 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.267 -6.140 9.497 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.210 -7.062 7.507 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.752 -5.415 11.165 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.088 -6.435 8.191 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.451 -4.783 11.847 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.718 -4.776 11.317 1.00 0.00 H new ATOM 293 N ARG A 21 4.516 -4.213 6.193 1.00 0.00 N ATOM 294 CA ARG A 21 4.631 -2.745 5.992 1.00 0.00 C ATOM 295 C ARG A 21 3.205 -2.200 5.920 1.00 0.00 C ATOM 296 O ARG A 21 2.717 -1.870 4.856 1.00 0.00 O ATOM 297 CB ARG A 21 5.366 -2.456 4.681 1.00 0.00 C ATOM 298 CG ARG A 21 6.720 -3.168 4.688 1.00 0.00 C ATOM 299 CD ARG A 21 7.694 -2.407 5.590 1.00 0.00 C ATOM 300 NE ARG A 21 7.582 -0.945 5.321 1.00 0.00 N ATOM 301 CZ ARG A 21 7.632 -0.094 6.309 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.786 0.288 6.784 1.00 0.00 N ATOM 303 NH2 ARG A 21 6.528 0.374 6.825 1.00 0.00 N ATOM 0 H ARG A 21 4.071 -4.716 5.425 1.00 0.00 H new ATOM 0 HA ARG A 21 5.190 -2.278 6.803 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.769 -2.795 3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.508 -1.382 4.561 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.602 -4.191 5.044 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.117 -3.227 3.675 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.473 -2.613 6.637 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.714 -2.744 5.407 1.00 0.00 H new ATOM 0 HE ARG A 21 7.466 -0.610 4.365 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.649 -0.079 6.383 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.825 0.953 7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.626 0.075 6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.568 1.039 7.597 1.00 0.00 H new ATOM 317 N PRO A 22 2.565 -2.158 7.060 1.00 0.00 N ATOM 318 CA PRO A 22 1.164 -1.717 7.168 1.00 0.00 C ATOM 319 C PRO A 22 0.999 -0.262 6.778 1.00 0.00 C ATOM 320 O PRO A 22 1.386 0.621 7.503 1.00 0.00 O ATOM 321 CB PRO A 22 0.817 -1.954 8.646 1.00 0.00 C ATOM 322 CG PRO A 22 2.163 -2.028 9.395 1.00 0.00 C ATOM 323 CD PRO A 22 3.194 -2.499 8.354 1.00 0.00 C ATOM 0 HA PRO A 22 0.503 -2.260 6.492 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.198 -1.146 9.035 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.251 -2.877 8.770 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.437 -1.056 9.805 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.107 -2.723 10.233 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.151 -1.992 8.480 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.386 -3.569 8.436 1.00 0.00 H new ATOM 331 N LEU A 23 0.424 0.002 5.634 1.00 0.00 N ATOM 332 CA LEU A 23 0.241 1.416 5.233 1.00 0.00 C ATOM 333 C LEU A 23 -1.217 1.807 5.444 1.00 0.00 C ATOM 334 O LEU A 23 -2.101 1.315 4.771 1.00 0.00 O ATOM 335 CB LEU A 23 0.595 1.583 3.761 1.00 0.00 C ATOM 336 CG LEU A 23 1.798 0.711 3.420 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.771 0.397 1.935 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.087 1.456 3.760 1.00 0.00 C ATOM 0 H LEU A 23 0.079 -0.694 4.972 1.00 0.00 H new ATOM 0 HA LEU A 23 0.890 2.052 5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.256 1.305 3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.819 2.628 3.547 1.00 0.00 H new ATOM 0 HG LEU A 23 1.758 -0.213 3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.628 -0.227 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.850 -0.134 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.816 1.326 1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.945 0.830 3.515 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.136 2.380 3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.102 1.691 4.824 1.00 0.00 H new ATOM 350 N CYS A 24 -1.482 2.702 6.350 1.00 0.00 N ATOM 351 CA CYS A 24 -2.891 3.119 6.554 1.00 0.00 C ATOM 352 C CYS A 24 -3.219 4.095 5.445 1.00 0.00 C ATOM 353 O CYS A 24 -2.647 5.158 5.364 1.00 0.00 O ATOM 354 CB CYS A 24 -3.058 3.785 7.920 1.00 0.00 C ATOM 355 SG CYS A 24 -3.412 2.511 9.125 1.00 0.00 S ATOM 0 H CYS A 24 -0.794 3.157 6.950 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.561 2.260 6.529 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.151 4.325 8.193 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.867 4.515 7.890 1.00 0.00 H new ATOM 360 N GLY A 25 -4.097 3.730 4.561 1.00 0.00 N ATOM 361 CA GLY A 25 -4.398 4.644 3.440 1.00 0.00 C ATOM 362 C GLY A 25 -4.843 5.995 3.998 1.00 0.00 C ATOM 363 O GLY A 25 -4.663 6.291 5.163 1.00 0.00 O ATOM 0 H GLY A 25 -4.612 2.850 4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.517 4.769 2.811 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.181 4.221 2.811 1.00 0.00 H new ATOM 367 N SER A 26 -5.451 6.807 3.182 1.00 0.00 N ATOM 368 CA SER A 26 -5.934 8.124 3.676 1.00 0.00 C ATOM 369 C SER A 26 -7.368 7.960 4.187 1.00 0.00 C ATOM 370 O SER A 26 -7.928 8.851 4.795 1.00 0.00 O ATOM 371 CB SER A 26 -5.904 9.147 2.541 1.00 0.00 C ATOM 372 OG SER A 26 -5.941 10.458 3.089 1.00 0.00 O ATOM 0 H SER A 26 -5.634 6.617 2.197 1.00 0.00 H new ATOM 0 HA SER A 26 -5.290 8.476 4.482 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.003 9.016 1.942 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.754 8.994 1.876 1.00 0.00 H new ATOM 0 HG SER A 26 -6.550 10.475 3.857 1.00 0.00 H new ATOM 378 N ASP A 27 -7.966 6.819 3.951 1.00 0.00 N ATOM 379 CA ASP A 27 -9.358 6.591 4.426 1.00 0.00 C ATOM 380 C ASP A 27 -9.328 5.784 5.729 1.00 0.00 C ATOM 381 O ASP A 27 -10.356 5.471 6.293 1.00 0.00 O ATOM 382 CB ASP A 27 -10.140 5.821 3.362 1.00 0.00 C ATOM 383 CG ASP A 27 -9.626 4.382 3.290 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.783 3.669 4.268 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.083 4.018 2.260 1.00 0.00 O ATOM 0 H ASP A 27 -7.547 6.037 3.449 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.843 7.550 4.607 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.203 5.827 3.602 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.030 6.306 2.392 1.00 0.00 H new ATOM 390 N ASN A 28 -8.151 5.458 6.205 1.00 0.00 N ATOM 391 CA ASN A 28 -8.016 4.683 7.477 1.00 0.00 C ATOM 392 C ASN A 28 -8.090 3.177 7.201 1.00 0.00 C ATOM 393 O ASN A 28 -8.511 2.407 8.041 1.00 0.00 O ATOM 394 CB ASN A 28 -9.124 5.077 8.461 1.00 0.00 C ATOM 395 CG ASN A 28 -8.752 4.597 9.866 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.468 3.819 10.463 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.654 5.033 10.421 1.00 0.00 N ATOM 0 H ASN A 28 -7.266 5.700 5.759 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.046 4.917 7.915 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.260 6.159 8.459 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.072 4.636 8.153 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.397 4.720 11.357 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.053 5.687 9.919 1.00 0.00 H new ATOM 404 N LYS A 29 -7.666 2.744 6.045 1.00 0.00 N ATOM 405 CA LYS A 29 -7.695 1.283 5.747 1.00 0.00 C ATOM 406 C LYS A 29 -6.274 0.731 5.869 1.00 0.00 C ATOM 407 O LYS A 29 -5.423 0.992 5.043 1.00 0.00 O ATOM 408 CB LYS A 29 -8.214 1.047 4.329 1.00 0.00 C ATOM 409 CG LYS A 29 -8.649 -0.413 4.184 1.00 0.00 C ATOM 410 CD LYS A 29 -9.380 -0.597 2.855 1.00 0.00 C ATOM 411 CE LYS A 29 -10.887 -0.636 3.107 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.607 -0.240 1.865 1.00 0.00 N ATOM 0 H LYS A 29 -7.302 3.335 5.297 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.357 0.779 6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.054 1.711 4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.436 1.280 3.602 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.779 -1.069 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.301 -0.693 5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.135 0.220 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.056 -1.520 2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.190 -1.638 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.148 0.038 3.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.633 -0.266 2.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.326 0.723 1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.366 -0.900 1.099 1.00 0.00 H new ATOM 426 N THR A 30 -6.005 -0.017 6.903 1.00 0.00 N ATOM 427 CA THR A 30 -4.632 -0.567 7.084 1.00 0.00 C ATOM 428 C THR A 30 -4.393 -1.728 6.119 1.00 0.00 C ATOM 429 O THR A 30 -5.077 -2.732 6.153 1.00 0.00 O ATOM 430 CB THR A 30 -4.462 -1.066 8.522 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.563 0.032 9.418 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.089 -1.726 8.674 1.00 0.00 C ATOM 0 H THR A 30 -6.675 -0.271 7.629 1.00 0.00 H new ATOM 0 HA THR A 30 -3.910 0.223 6.879 1.00 0.00 H new ATOM 0 HB THR A 30 -5.241 -1.794 8.750 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.837 0.666 9.241 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.967 -2.081 9.697 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.012 -2.568 7.986 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.309 -0.999 8.447 1.00 0.00 H new ATOM 440 N TYR A 31 -3.407 -1.604 5.276 1.00 0.00 N ATOM 441 CA TYR A 31 -3.091 -2.700 4.321 1.00 0.00 C ATOM 442 C TYR A 31 -1.919 -3.488 4.898 1.00 0.00 C ATOM 443 O TYR A 31 -0.919 -2.917 5.280 1.00 0.00 O ATOM 444 CB TYR A 31 -2.727 -2.097 2.966 1.00 0.00 C ATOM 445 CG TYR A 31 -4.001 -1.719 2.245 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.610 -0.483 2.498 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.574 -2.605 1.327 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.792 -0.137 1.833 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.755 -2.259 0.661 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.365 -1.025 0.914 1.00 0.00 C ATOM 451 OH TYR A 31 -7.530 -0.686 0.259 1.00 0.00 O ATOM 0 H TYR A 31 -2.803 -0.785 5.208 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.945 -3.362 4.178 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.095 -1.219 3.101 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.157 -2.813 2.375 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.168 0.202 3.206 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.104 -3.558 1.132 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.262 0.815 2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.196 -2.944 -0.048 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.747 -1.377 -0.401 1.00 0.00 H new ATOM 461 N GLY A 32 -2.058 -4.789 5.002 1.00 0.00 N ATOM 462 CA GLY A 32 -0.983 -5.627 5.605 1.00 0.00 C ATOM 463 C GLY A 32 0.393 -5.076 5.255 1.00 0.00 C ATOM 464 O GLY A 32 1.169 -4.738 6.127 1.00 0.00 O ATOM 0 H GLY A 32 -2.880 -5.307 4.691 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.103 -5.657 6.688 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.071 -6.653 5.246 1.00 0.00 H new ATOM 468 N ASN A 33 0.711 -4.969 3.999 1.00 0.00 N ATOM 469 CA ASN A 33 2.046 -4.423 3.649 1.00 0.00 C ATOM 470 C ASN A 33 1.958 -3.544 2.413 1.00 0.00 C ATOM 471 O ASN A 33 0.898 -3.113 2.003 1.00 0.00 O ATOM 472 CB ASN A 33 3.060 -5.551 3.422 1.00 0.00 C ATOM 473 CG ASN A 33 2.605 -6.469 2.289 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.711 -6.137 1.539 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.203 -7.619 2.134 1.00 0.00 N ATOM 0 H ASN A 33 0.117 -5.231 3.212 1.00 0.00 H new ATOM 0 HA ASN A 33 2.388 -3.817 4.488 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.035 -5.127 3.183 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.179 -6.129 4.339 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.919 -8.244 1.379 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.954 -7.893 2.768 1.00 0.00 H new ATOM 482 N LYS A 34 3.082 -3.252 1.847 1.00 0.00 N ATOM 483 CA LYS A 34 3.138 -2.376 0.663 1.00 0.00 C ATOM 484 C LYS A 34 2.338 -2.962 -0.499 1.00 0.00 C ATOM 485 O LYS A 34 1.726 -2.240 -1.260 1.00 0.00 O ATOM 486 CB LYS A 34 4.601 -2.230 0.268 1.00 0.00 C ATOM 487 CG LYS A 34 5.313 -3.584 0.401 1.00 0.00 C ATOM 488 CD LYS A 34 6.427 -3.685 -0.644 1.00 0.00 C ATOM 489 CE LYS A 34 5.903 -4.410 -1.884 1.00 0.00 C ATOM 490 NZ LYS A 34 7.052 -4.924 -2.681 1.00 0.00 N ATOM 0 H LYS A 34 3.989 -3.594 2.165 1.00 0.00 H new ATOM 0 HA LYS A 34 2.699 -1.407 0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.676 -1.868 -0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.087 -1.489 0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.730 -3.690 1.403 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.599 -4.396 0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.778 -2.689 -0.914 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.280 -4.222 -0.230 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.253 -5.234 -1.589 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.302 -3.731 -2.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.696 -5.417 -3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.655 -4.129 -2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.608 -5.585 -2.102 1.00 0.00 H new ATOM 504 N CYS A 35 2.336 -4.252 -0.662 1.00 0.00 N ATOM 505 CA CYS A 35 1.582 -4.845 -1.775 1.00 0.00 C ATOM 506 C CYS A 35 0.096 -4.584 -1.579 1.00 0.00 C ATOM 507 O CYS A 35 -0.547 -3.950 -2.386 1.00 0.00 O ATOM 508 CB CYS A 35 1.827 -6.343 -1.776 1.00 0.00 C ATOM 509 SG CYS A 35 3.199 -6.738 -2.878 1.00 0.00 S ATOM 0 H CYS A 35 2.829 -4.917 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 35 1.904 -4.406 -2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.051 -6.685 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.927 -6.868 -2.098 1.00 0.00 H new ATOM 514 N ASN A 36 -0.451 -5.089 -0.513 1.00 0.00 N ATOM 515 CA ASN A 36 -1.903 -4.896 -0.252 1.00 0.00 C ATOM 516 C ASN A 36 -2.269 -3.407 -0.341 1.00 0.00 C ATOM 517 O ASN A 36 -3.315 -3.058 -0.851 1.00 0.00 O ATOM 518 CB ASN A 36 -2.243 -5.463 1.127 1.00 0.00 C ATOM 519 CG ASN A 36 -2.133 -6.989 1.060 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.122 -7.676 0.893 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.961 -7.549 1.182 1.00 0.00 N ATOM 0 H ASN A 36 0.047 -5.630 0.194 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.485 -5.425 -1.007 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.562 -5.066 1.879 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.250 -5.167 1.421 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.874 -8.564 1.137 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.132 -6.972 1.322 1.00 0.00 H new ATOM 528 N PHE A 37 -1.424 -2.520 0.125 1.00 0.00 N ATOM 529 CA PHE A 37 -1.764 -1.065 0.026 1.00 0.00 C ATOM 530 C PHE A 37 -1.826 -0.667 -1.425 1.00 0.00 C ATOM 531 O PHE A 37 -2.677 0.088 -1.861 1.00 0.00 O ATOM 532 CB PHE A 37 -0.686 -0.207 0.686 1.00 0.00 C ATOM 533 CG PHE A 37 -1.123 1.232 0.638 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.319 1.653 1.219 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.326 2.133 -0.057 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.718 2.995 1.099 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.710 3.470 -0.176 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.910 3.904 0.400 1.00 0.00 C ATOM 0 H PHE A 37 -0.528 -2.734 0.563 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.720 -0.909 0.525 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.531 -0.521 1.718 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.266 -0.331 0.169 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.936 0.950 1.759 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.596 1.797 -0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.645 3.326 1.544 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.083 4.168 -0.711 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.213 4.936 0.306 1.00 0.00 H new ATOM 548 N CYS A 38 -0.904 -1.155 -2.167 1.00 0.00 N ATOM 549 CA CYS A 38 -0.868 -0.792 -3.607 1.00 0.00 C ATOM 550 C CYS A 38 -2.005 -1.489 -4.343 1.00 0.00 C ATOM 551 O CYS A 38 -2.420 -1.054 -5.392 1.00 0.00 O ATOM 552 CB CYS A 38 0.462 -1.166 -4.254 1.00 0.00 C ATOM 553 SG CYS A 38 0.402 -0.632 -5.974 1.00 0.00 S ATOM 0 H CYS A 38 -0.169 -1.789 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.983 0.290 -3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.290 -0.685 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.628 -2.241 -4.193 1.00 0.00 H new ATOM 558 N ASN A 39 -2.535 -2.551 -3.802 1.00 0.00 N ATOM 559 CA ASN A 39 -3.669 -3.220 -4.486 1.00 0.00 C ATOM 560 C ASN A 39 -4.839 -2.243 -4.471 1.00 0.00 C ATOM 561 O ASN A 39 -5.748 -2.319 -5.273 1.00 0.00 O ATOM 562 CB ASN A 39 -4.045 -4.502 -3.742 1.00 0.00 C ATOM 563 CG ASN A 39 -2.884 -5.494 -3.823 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.766 -5.114 -4.112 1.00 0.00 O ATOM 565 ND2 ASN A 39 -3.101 -6.756 -3.583 1.00 0.00 N ATOM 0 H ASN A 39 -2.234 -2.978 -2.926 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.403 -3.491 -5.508 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.274 -4.277 -2.700 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.943 -4.939 -4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.333 -7.425 -3.638 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.039 -7.075 -3.340 1.00 0.00 H new ATOM 572 N ALA A 40 -4.795 -1.300 -3.567 1.00 0.00 N ATOM 573 CA ALA A 40 -5.865 -0.276 -3.490 1.00 0.00 C ATOM 574 C ALA A 40 -5.508 0.847 -4.461 1.00 0.00 C ATOM 575 O ALA A 40 -6.352 1.394 -5.143 1.00 0.00 O ATOM 576 CB ALA A 40 -5.934 0.279 -2.064 1.00 0.00 C ATOM 0 H ALA A 40 -4.054 -1.199 -2.874 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.832 -0.709 -3.748 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.720 1.032 -2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.154 -0.531 -1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.977 0.731 -1.803 1.00 0.00 H new ATOM 582 N VAL A 41 -4.247 1.179 -4.531 1.00 0.00 N ATOM 583 CA VAL A 41 -3.798 2.253 -5.462 1.00 0.00 C ATOM 584 C VAL A 41 -4.006 1.786 -6.905 1.00 0.00 C ATOM 585 O VAL A 41 -4.159 2.575 -7.815 1.00 0.00 O ATOM 586 CB VAL A 41 -2.308 2.516 -5.230 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.837 3.658 -6.133 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.077 2.891 -3.763 1.00 0.00 C ATOM 0 H VAL A 41 -3.504 0.749 -3.979 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.370 3.164 -5.284 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.742 1.615 -5.468 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.776 3.841 -5.964 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.997 3.386 -7.176 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.402 4.561 -5.903 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.016 3.078 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.646 3.790 -3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.405 2.072 -3.122 1.00 0.00 H new ATOM 598 N VAL A 42 -4.006 0.504 -7.114 1.00 0.00 N ATOM 599 CA VAL A 42 -4.192 -0.042 -8.488 1.00 0.00 C ATOM 600 C VAL A 42 -5.679 -0.277 -8.750 1.00 0.00 C ATOM 601 O VAL A 42 -6.151 -0.162 -9.864 1.00 0.00 O ATOM 602 CB VAL A 42 -3.430 -1.366 -8.615 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.939 -1.119 -8.415 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.911 -2.349 -7.552 1.00 0.00 C ATOM 0 H VAL A 42 -3.884 -0.199 -6.386 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.808 0.670 -9.218 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.610 -1.781 -9.607 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.399 -2.061 -8.506 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.581 -0.421 -9.172 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.770 -0.698 -7.424 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.364 -3.287 -7.650 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.736 -1.928 -6.562 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.977 -2.535 -7.684 1.00 0.00 H new ATOM 614 N GLU A 43 -6.419 -0.603 -7.731 1.00 0.00 N ATOM 615 CA GLU A 43 -7.878 -0.840 -7.917 1.00 0.00 C ATOM 616 C GLU A 43 -8.636 0.467 -7.683 1.00 0.00 C ATOM 617 O GLU A 43 -9.848 0.485 -7.597 1.00 0.00 O ATOM 618 CB GLU A 43 -8.369 -1.900 -6.926 1.00 0.00 C ATOM 619 CG GLU A 43 -9.388 -2.806 -7.615 1.00 0.00 C ATOM 620 CD GLU A 43 -9.468 -4.139 -6.868 1.00 0.00 C ATOM 621 OE1 GLU A 43 -8.524 -4.905 -6.961 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.473 -4.371 -6.215 1.00 0.00 O ATOM 0 H GLU A 43 -6.078 -0.716 -6.776 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.057 -1.194 -8.932 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.528 -2.491 -6.562 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.821 -1.420 -6.058 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.366 -2.326 -7.631 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.099 -2.974 -8.652 1.00 0.00 H new ATOM 629 N SER A 44 -7.934 1.559 -7.572 1.00 0.00 N ATOM 630 CA SER A 44 -8.620 2.861 -7.336 1.00 0.00 C ATOM 631 C SER A 44 -8.164 3.879 -8.382 1.00 0.00 C ATOM 632 O SER A 44 -8.157 5.069 -8.139 1.00 0.00 O ATOM 633 CB SER A 44 -8.267 3.373 -5.939 1.00 0.00 C ATOM 634 OG SER A 44 -8.778 4.689 -5.777 1.00 0.00 O ATOM 0 H SER A 44 -6.917 1.608 -7.634 1.00 0.00 H new ATOM 0 HA SER A 44 -9.698 2.723 -7.414 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.686 2.712 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.186 3.371 -5.801 1.00 0.00 H new ATOM 0 HG SER A 44 -9.084 5.030 -6.643 1.00 0.00 H new ATOM 640 N ASN A 45 -7.780 3.422 -9.543 1.00 0.00 N ATOM 641 CA ASN A 45 -7.320 4.368 -10.601 1.00 0.00 C ATOM 642 C ASN A 45 -6.076 5.109 -10.103 1.00 0.00 C ATOM 643 O ASN A 45 -5.740 6.175 -10.578 1.00 0.00 O ATOM 644 CB ASN A 45 -8.430 5.381 -10.906 1.00 0.00 C ATOM 645 CG ASN A 45 -9.617 4.662 -11.552 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.751 4.647 -12.759 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.494 4.062 -10.792 1.00 0.00 N ATOM 0 H ASN A 45 -7.765 2.436 -9.805 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.081 3.813 -11.509 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.747 5.876 -9.988 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.055 6.157 -11.573 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.290 3.582 -11.213 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.383 4.074 -9.778 1.00 0.00 H new ATOM 654 N GLY A 46 -5.398 4.549 -9.142 1.00 0.00 N ATOM 655 CA GLY A 46 -4.178 5.206 -8.592 1.00 0.00 C ATOM 656 C GLY A 46 -4.540 6.578 -8.028 1.00 0.00 C ATOM 657 O GLY A 46 -3.734 7.487 -8.006 1.00 0.00 O ATOM 0 H GLY A 46 -5.638 3.657 -8.710 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.740 4.585 -7.810 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.426 5.311 -9.374 1.00 0.00 H new ATOM 661 N THR A 47 -5.740 6.723 -7.546 1.00 0.00 N ATOM 662 CA THR A 47 -6.158 8.021 -6.953 1.00 0.00 C ATOM 663 C THR A 47 -6.166 7.879 -5.430 1.00 0.00 C ATOM 664 O THR A 47 -6.428 8.820 -4.707 1.00 0.00 O ATOM 665 CB THR A 47 -7.561 8.380 -7.446 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.515 7.535 -6.818 1.00 0.00 O ATOM 667 CG2 THR A 47 -7.630 8.192 -8.961 1.00 0.00 C ATOM 0 H THR A 47 -6.454 5.994 -7.537 1.00 0.00 H new ATOM 0 HA THR A 47 -5.466 8.810 -7.249 1.00 0.00 H new ATOM 0 HB THR A 47 -7.780 9.419 -7.198 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.572 6.687 -7.306 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.629 8.447 -9.314 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.898 8.841 -9.442 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.412 7.153 -9.209 1.00 0.00 H new ATOM 675 N LEU A 48 -5.881 6.699 -4.939 1.00 0.00 N ATOM 676 CA LEU A 48 -5.869 6.466 -3.488 1.00 0.00 C ATOM 677 C LEU A 48 -4.557 6.981 -2.897 1.00 0.00 C ATOM 678 O LEU A 48 -3.481 6.578 -3.288 1.00 0.00 O ATOM 679 CB LEU A 48 -5.990 4.953 -3.256 1.00 0.00 C ATOM 680 CG LEU A 48 -5.469 4.572 -1.868 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.632 4.102 -1.016 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.447 3.442 -1.993 1.00 0.00 C ATOM 0 H LEU A 48 -5.654 5.881 -5.504 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.695 6.990 -3.007 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.032 4.648 -3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.427 4.417 -4.020 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.994 5.438 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.270 3.828 -0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.365 4.904 -0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.099 3.235 -1.484 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.078 3.174 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.919 2.573 -2.452 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.614 3.772 -2.613 1.00 0.00 H new ATOM 694 N THR A 49 -4.654 7.829 -1.921 1.00 0.00 N ATOM 695 CA THR A 49 -3.435 8.339 -1.247 1.00 0.00 C ATOM 696 C THR A 49 -3.497 7.831 0.186 1.00 0.00 C ATOM 697 O THR A 49 -4.552 7.465 0.663 1.00 0.00 O ATOM 698 CB THR A 49 -3.418 9.870 -1.266 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.099 10.363 -0.121 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.112 10.371 -2.534 1.00 0.00 C ATOM 0 H THR A 49 -5.534 8.195 -1.557 1.00 0.00 H new ATOM 0 HA THR A 49 -2.531 7.997 -1.751 1.00 0.00 H new ATOM 0 HB THR A 49 -2.388 10.225 -1.255 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.088 11.343 -0.130 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.101 11.461 -2.549 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.587 9.991 -3.410 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.143 10.019 -2.548 1.00 0.00 H new ATOM 708 N LEU A 50 -2.402 7.757 0.877 1.00 0.00 N ATOM 709 CA LEU A 50 -2.482 7.220 2.248 1.00 0.00 C ATOM 710 C LEU A 50 -2.408 8.348 3.282 1.00 0.00 C ATOM 711 O LEU A 50 -2.469 9.516 2.951 1.00 0.00 O ATOM 712 CB LEU A 50 -1.375 6.164 2.418 1.00 0.00 C ATOM 713 CG LEU A 50 -0.158 6.681 3.189 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.140 5.692 4.307 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.045 6.746 2.243 1.00 0.00 C ATOM 0 H LEU A 50 -1.475 8.039 0.558 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.443 6.735 2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.785 5.298 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.055 5.822 1.434 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.353 7.673 3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.005 6.035 4.875 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.723 5.620 4.968 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.352 4.712 3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.916 7.114 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.255 5.750 1.852 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.822 7.420 1.416 1.00 0.00 H new ATOM 727 N SER A 51 -2.309 8.004 4.538 1.00 0.00 N ATOM 728 CA SER A 51 -2.269 9.001 5.596 1.00 0.00 C ATOM 729 C SER A 51 -0.930 8.909 6.296 1.00 0.00 C ATOM 730 O SER A 51 -0.222 9.879 6.475 1.00 0.00 O ATOM 731 CB SER A 51 -3.334 8.630 6.606 1.00 0.00 C ATOM 732 OG SER A 51 -3.057 7.353 7.152 1.00 0.00 O ATOM 0 H SER A 51 -2.254 7.039 4.863 1.00 0.00 H new ATOM 0 HA SER A 51 -2.424 10.001 5.191 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.369 9.375 7.401 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.314 8.626 6.129 1.00 0.00 H new ATOM 0 HG SER A 51 -2.600 7.457 8.013 1.00 0.00 H new ATOM 738 N HIS A 52 -0.601 7.723 6.710 1.00 0.00 N ATOM 739 CA HIS A 52 0.682 7.519 7.429 1.00 0.00 C ATOM 740 C HIS A 52 1.200 6.101 7.194 1.00 0.00 C ATOM 741 O HIS A 52 0.451 5.140 7.187 1.00 0.00 O ATOM 742 CB HIS A 52 0.468 7.730 8.928 1.00 0.00 C ATOM 743 CG HIS A 52 -0.481 6.688 9.442 1.00 0.00 C ATOM 744 ND1 HIS A 52 -1.849 6.628 9.453 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 -0.045 5.512 10.032 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -2.263 5.439 10.041 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -1.137 4.802 10.370 1.00 0.00 N flip ATOM 0 H HIS A 52 -1.166 6.883 6.582 1.00 0.00 H new ATOM 0 HA HIS A 52 1.412 8.236 7.053 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.419 7.665 9.456 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.068 8.727 9.114 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.982 5.219 10.191 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.277 5.103 10.198 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.108 3.888 10.823 1.00 0.00 H new ATOM 755 N PHE A 53 2.483 5.964 7.011 1.00 0.00 N ATOM 756 CA PHE A 53 3.064 4.615 6.788 1.00 0.00 C ATOM 757 C PHE A 53 3.094 3.848 8.111 1.00 0.00 C ATOM 758 O PHE A 53 3.843 4.166 9.013 1.00 0.00 O ATOM 759 CB PHE A 53 4.487 4.746 6.256 1.00 0.00 C ATOM 760 CG PHE A 53 4.452 5.258 4.837 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.140 6.599 4.585 1.00 0.00 C ATOM 762 CD2 PHE A 53 4.729 4.392 3.773 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.107 7.074 3.268 1.00 0.00 C ATOM 764 CE2 PHE A 53 4.696 4.866 2.457 1.00 0.00 C ATOM 765 CZ PHE A 53 4.385 6.208 2.204 1.00 0.00 C ATOM 0 H PHE A 53 3.155 6.731 7.007 1.00 0.00 H new ATOM 0 HA PHE A 53 2.452 4.079 6.063 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.060 5.427 6.885 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.990 3.780 6.292 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.925 7.267 5.406 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.968 3.357 3.968 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.867 8.109 3.073 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.910 4.197 1.636 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.360 6.574 1.188 1.00 0.00 H new ATOM 775 N GLY A 54 2.286 2.839 8.224 1.00 0.00 N ATOM 776 CA GLY A 54 2.246 2.034 9.465 1.00 0.00 C ATOM 777 C GLY A 54 0.800 1.637 9.744 1.00 0.00 C ATOM 778 O GLY A 54 -0.104 1.961 9.000 1.00 0.00 O ATOM 0 H GLY A 54 1.641 2.534 7.495 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.868 1.145 9.359 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.648 2.607 10.300 1.00 0.00 H new ATOM 782 N LYS A 55 0.578 0.957 10.820 1.00 0.00 N ATOM 783 CA LYS A 55 -0.815 0.553 11.168 1.00 0.00 C ATOM 784 C LYS A 55 -1.521 1.733 11.825 1.00 0.00 C ATOM 785 O LYS A 55 -0.914 2.567 12.467 1.00 0.00 O ATOM 786 CB LYS A 55 -0.833 -0.660 12.118 1.00 0.00 C ATOM 787 CG LYS A 55 0.589 -1.104 12.475 1.00 0.00 C ATOM 788 CD LYS A 55 0.541 -2.464 13.176 1.00 0.00 C ATOM 789 CE LYS A 55 1.763 -2.612 14.084 1.00 0.00 C ATOM 790 NZ LYS A 55 3.001 -2.348 13.300 1.00 0.00 N ATOM 0 H LYS A 55 1.296 0.659 11.480 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.331 0.263 10.253 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.377 -0.405 13.028 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.368 -1.486 11.648 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.198 -1.170 11.573 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.059 -0.365 13.124 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.374 -2.551 13.762 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.524 -3.266 12.438 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.694 -1.916 14.920 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.795 -3.616 14.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.816 -2.779 13.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.904 -2.759 12.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.149 -1.322 13.220 1.00 0.00 H new ATOM 804 N CYS A 56 -2.800 1.819 11.622 1.00 0.00 N ATOM 805 CA CYS A 56 -3.590 2.949 12.164 1.00 0.00 C ATOM 806 C CYS A 56 -3.511 2.962 13.693 1.00 0.00 C ATOM 807 O CYS A 56 -4.514 3.266 14.315 1.00 0.00 O ATOM 808 CB CYS A 56 -5.041 2.776 11.718 1.00 0.00 C ATOM 809 SG CYS A 56 -5.181 3.089 9.932 1.00 0.00 S ATOM 810 OXT CYS A 56 -2.448 2.669 14.215 1.00 0.00 O ATOM 0 H CYS A 56 -3.343 1.138 11.091 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.193 3.894 11.793 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.383 1.767 11.947 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.684 3.463 12.268 1.00 0.00 H new TER 815 CYS A 56