USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 558 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 Single : A 1 ALA N :NH3+ 176:sc= 2.25 (180deg=2.12) USER MOD Single : A 2 TYR OH : rot 17:sc= 1.23 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 22:sc= 1.02 USER MOD Single : A 12 LYS NZ :NH3+ -131:sc= 2.26 (180deg=-1.18) USER MOD Single : A 15 SER OG : rot 97:sc= 0.0277 USER MOD Single : A 24 CYS SG : rot -74:sc= -0.0905 USER MOD Single : A 26 HIS :FLIP no HE2:sc= -0.686 F(o=-1.9,f=-0.69) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.926! F(o=-2.7,f=-0.93!) USER MOD Single : A 32 TYR OH : rot -59:sc= 1.28 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -109:sc= 1.26 USER MOD Single : A 55 TYR OH : rot 59:sc= 1.24 USER MOD Single : A 56 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.0015) USER MOD Single : A 65 LYS NZ :NH3+ -134:sc= 3.71 (180deg=0.711) USER MOD Single : A 66 SER OG : rot -110:sc= 1.08 USER MOD Single : A 67 TYR OH : rot 2:sc= 1.22 USER MOD Single : A 69 GLN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 160:sc= 2.56 (180deg=1.51) USER MOD Single : A 71 ASN : amide:sc= -0.398 K(o=-0.4,f=-1.6) USER MOD Single : A 76 LYS NZ :NH3+ -165:sc= 1.87 (180deg=1.65!) USER MOD Single : A 77 LYS NZ :NH3+ 171:sc= 2.85 (180deg=2.39) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.171 3.367 5.430 1.00 0.00 N ATOM 2 CA ALA A 1 -5.740 3.334 5.747 1.00 0.00 C ATOM 3 C ALA A 1 -5.183 1.916 5.771 1.00 0.00 C ATOM 4 O ALA A 1 -4.897 1.370 6.835 1.00 0.00 O ATOM 5 CB ALA A 1 -5.487 4.115 7.025 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.518 4.345 5.492 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.321 3.007 4.466 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.690 2.772 6.107 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.186 3.826 4.947 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.423 4.091 7.262 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.805 5.149 6.889 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.051 3.667 7.843 1.00 0.00 H new ATOM 13 N TYR A 2 -5.018 1.325 4.582 1.00 0.00 N ATOM 14 CA TYR A 2 -4.361 0.037 4.417 1.00 0.00 C ATOM 15 C TYR A 2 -3.065 0.283 3.649 1.00 0.00 C ATOM 16 O TYR A 2 -3.033 1.154 2.784 1.00 0.00 O ATOM 17 CB TYR A 2 -5.268 -0.959 3.685 1.00 0.00 C ATOM 18 CG TYR A 2 -6.704 -1.084 4.160 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.045 -0.881 5.510 1.00 0.00 C ATOM 20 CD2 TYR A 2 -7.699 -1.495 3.251 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.384 -0.946 5.916 1.00 0.00 C ATOM 22 CE2 TYR A 2 -9.033 -1.630 3.678 1.00 0.00 C ATOM 23 CZ TYR A 2 -9.380 -1.327 5.003 1.00 0.00 C ATOM 24 OH TYR A 2 -10.689 -1.333 5.379 1.00 0.00 O ATOM 0 H TYR A 2 -5.341 1.735 3.706 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.144 -0.407 5.388 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.286 -0.684 2.630 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.806 -1.944 3.750 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.272 -0.674 6.235 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.437 -1.707 2.225 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.651 -0.702 6.934 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.790 -1.967 2.985 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.797 -0.803 6.197 1.00 0.00 H new ATOM 34 N VAL A 3 -1.996 -0.430 4.004 1.00 0.00 N ATOM 35 CA VAL A 3 -0.641 -0.172 3.530 1.00 0.00 C ATOM 36 C VAL A 3 0.035 -1.450 3.010 1.00 0.00 C ATOM 37 O VAL A 3 -0.186 -2.545 3.534 1.00 0.00 O ATOM 38 CB VAL A 3 0.159 0.503 4.663 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.573 0.870 4.204 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.545 1.785 5.126 1.00 0.00 C ATOM 0 H VAL A 3 -2.052 -1.222 4.645 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.676 0.504 2.676 1.00 0.00 H new ATOM 0 HB VAL A 3 0.220 -0.212 5.484 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.111 1.344 5.025 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.102 -0.032 3.897 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.515 1.560 3.362 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.033 2.249 5.926 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.627 2.478 4.289 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.542 1.540 5.493 1.00 0.00 H new ATOM 50 N ILE A 4 0.849 -1.284 1.958 1.00 0.00 N ATOM 51 CA ILE A 4 1.696 -2.292 1.340 1.00 0.00 C ATOM 52 C ILE A 4 2.837 -2.693 2.274 1.00 0.00 C ATOM 53 O ILE A 4 3.168 -1.943 3.190 1.00 0.00 O ATOM 54 CB ILE A 4 2.245 -1.721 0.017 1.00 0.00 C ATOM 55 CG1 ILE A 4 3.155 -0.480 0.140 1.00 0.00 C ATOM 56 CG2 ILE A 4 1.092 -1.376 -0.932 1.00 0.00 C ATOM 57 CD1 ILE A 4 4.633 -0.808 0.379 1.00 0.00 C ATOM 0 H ILE A 4 0.932 -0.380 1.492 1.00 0.00 H new ATOM 0 HA ILE A 4 1.112 -3.191 1.140 1.00 0.00 H new ATOM 0 HB ILE A 4 2.876 -2.521 -0.370 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.068 0.112 -0.771 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.795 0.141 0.960 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.494 -0.974 -1.862 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.515 -2.276 -1.145 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.446 -0.633 -0.465 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.204 0.118 0.454 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.735 -1.373 1.306 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.013 -1.402 -0.452 1.00 0.00 H new ATOM 69 N THR A 5 3.474 -3.846 2.036 1.00 0.00 N ATOM 70 CA THR A 5 4.623 -4.272 2.825 1.00 0.00 C ATOM 71 C THR A 5 5.602 -5.108 2.001 1.00 0.00 C ATOM 72 O THR A 5 5.270 -5.626 0.935 1.00 0.00 O ATOM 73 CB THR A 5 4.172 -5.049 4.074 1.00 0.00 C ATOM 74 OG1 THR A 5 3.282 -6.094 3.735 1.00 0.00 O ATOM 75 CG2 THR A 5 3.521 -4.144 5.118 1.00 0.00 C ATOM 0 H THR A 5 3.207 -4.499 1.299 1.00 0.00 H new ATOM 0 HA THR A 5 5.146 -3.371 3.144 1.00 0.00 H new ATOM 0 HB THR A 5 5.076 -5.474 4.510 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.013 -6.571 4.548 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.220 -4.740 5.980 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.234 -3.382 5.434 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.644 -3.663 4.686 1.00 0.00 H new ATOM 83 N GLU A 6 6.809 -5.232 2.555 1.00 0.00 N ATOM 84 CA GLU A 6 7.957 -6.015 2.122 1.00 0.00 C ATOM 85 C GLU A 6 7.697 -7.104 1.059 1.00 0.00 C ATOM 86 O GLU A 6 8.256 -6.989 -0.034 1.00 0.00 O ATOM 87 CB GLU A 6 8.708 -6.445 3.383 1.00 0.00 C ATOM 88 CG GLU A 6 10.117 -6.955 3.130 1.00 0.00 C ATOM 89 CD GLU A 6 11.079 -6.409 4.180 1.00 0.00 C ATOM 90 OE1 GLU A 6 11.431 -5.218 4.036 1.00 0.00 O ATOM 91 OE2 GLU A 6 11.362 -7.138 5.155 1.00 0.00 O ATOM 0 H GLU A 6 7.025 -4.727 3.415 1.00 0.00 H new ATOM 0 HA GLU A 6 8.609 -5.387 1.515 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.758 -5.599 4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.136 -7.226 3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 6 10.125 -8.045 3.152 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.446 -6.654 2.135 1.00 0.00 H new ATOM 98 N PRO A 7 6.879 -8.148 1.292 1.00 0.00 N ATOM 99 CA PRO A 7 6.758 -9.236 0.328 1.00 0.00 C ATOM 100 C PRO A 7 6.225 -8.786 -1.035 1.00 0.00 C ATOM 101 O PRO A 7 6.478 -9.444 -2.041 1.00 0.00 O ATOM 102 CB PRO A 7 5.823 -10.276 0.956 1.00 0.00 C ATOM 103 CG PRO A 7 5.778 -9.905 2.437 1.00 0.00 C ATOM 104 CD PRO A 7 6.010 -8.396 2.432 1.00 0.00 C ATOM 0 HA PRO A 7 7.748 -9.645 0.124 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.830 -10.239 0.507 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.201 -11.288 0.812 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.819 -10.162 2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.547 -10.428 3.006 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.070 -7.853 2.336 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.475 -8.066 3.361 1.00 0.00 H new ATOM 112 N CYS A 8 5.464 -7.688 -1.072 1.00 0.00 N ATOM 113 CA CYS A 8 4.825 -7.198 -2.284 1.00 0.00 C ATOM 114 C CYS A 8 5.821 -6.442 -3.185 1.00 0.00 C ATOM 115 O CYS A 8 5.518 -6.172 -4.354 1.00 0.00 O ATOM 116 CB CYS A 8 3.610 -6.381 -1.892 1.00 0.00 C ATOM 117 SG CYS A 8 3.662 -4.639 -2.344 1.00 0.00 S ATOM 0 H CYS A 8 5.276 -7.113 -0.251 1.00 0.00 H new ATOM 0 HA CYS A 8 4.483 -8.033 -2.895 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.729 -6.830 -2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.479 -6.454 -0.812 1.00 0.00 H new ATOM 122 N ILE A 9 7.018 -6.105 -2.680 1.00 0.00 N ATOM 123 CA ILE A 9 8.017 -5.425 -3.494 1.00 0.00 C ATOM 124 C ILE A 9 8.628 -6.425 -4.482 1.00 0.00 C ATOM 125 O ILE A 9 9.678 -7.013 -4.232 1.00 0.00 O ATOM 126 CB ILE A 9 9.036 -4.638 -2.641 1.00 0.00 C ATOM 127 CG1 ILE A 9 8.333 -3.445 -1.961 1.00 0.00 C ATOM 128 CG2 ILE A 9 10.153 -4.046 -3.516 1.00 0.00 C ATOM 129 CD1 ILE A 9 7.886 -3.744 -0.540 1.00 0.00 C ATOM 0 H ILE A 9 7.308 -6.293 -1.721 1.00 0.00 H new ATOM 0 HA ILE A 9 7.541 -4.646 -4.090 1.00 0.00 H new ATOM 0 HB ILE A 9 9.453 -5.333 -1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.010 -2.591 -1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.466 -3.156 -2.555 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.855 -3.498 -2.888 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.678 -4.851 -4.030 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.719 -3.369 -4.251 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.399 -2.864 -0.119 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.185 -4.578 -0.547 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.753 -4.004 0.067 1.00 0.00 H new ATOM 141 N GLY A 10 7.956 -6.596 -5.624 1.00 0.00 N ATOM 142 CA GLY A 10 8.410 -7.394 -6.754 1.00 0.00 C ATOM 143 C GLY A 10 8.511 -6.524 -8.005 1.00 0.00 C ATOM 144 O GLY A 10 7.865 -6.822 -9.002 1.00 0.00 O ATOM 0 H GLY A 10 7.047 -6.164 -5.788 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.381 -7.836 -6.530 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.717 -8.217 -6.929 1.00 0.00 H new ATOM 148 N THR A 11 9.330 -5.470 -7.913 1.00 0.00 N ATOM 149 CA THR A 11 9.607 -4.418 -8.892 1.00 0.00 C ATOM 150 C THR A 11 8.414 -3.919 -9.729 1.00 0.00 C ATOM 151 O THR A 11 7.846 -4.635 -10.552 1.00 0.00 O ATOM 152 CB THR A 11 10.882 -4.695 -9.707 1.00 0.00 C ATOM 153 OG1 THR A 11 11.219 -3.558 -10.476 1.00 0.00 O ATOM 154 CG2 THR A 11 10.774 -5.906 -10.640 1.00 0.00 C ATOM 0 H THR A 11 9.870 -5.320 -7.061 1.00 0.00 H new ATOM 0 HA THR A 11 9.813 -3.542 -8.276 1.00 0.00 H new ATOM 0 HB THR A 11 11.658 -4.923 -8.976 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.805 -2.762 -10.082 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.713 -6.035 -11.179 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.567 -6.801 -10.053 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.965 -5.745 -11.353 1.00 0.00 H new ATOM 162 N LYS A 12 8.056 -2.645 -9.541 1.00 0.00 N ATOM 163 CA LYS A 12 6.929 -1.954 -10.160 1.00 0.00 C ATOM 164 C LYS A 12 5.562 -2.550 -9.810 1.00 0.00 C ATOM 165 O LYS A 12 4.748 -1.832 -9.239 1.00 0.00 O ATOM 166 CB LYS A 12 7.108 -1.777 -11.681 1.00 0.00 C ATOM 167 CG LYS A 12 8.334 -0.923 -12.029 1.00 0.00 C ATOM 168 CD LYS A 12 8.102 0.576 -11.756 1.00 0.00 C ATOM 169 CE LYS A 12 9.425 1.232 -11.344 1.00 0.00 C ATOM 170 NZ LYS A 12 9.261 2.646 -10.950 1.00 0.00 N ATOM 0 H LYS A 12 8.580 -2.035 -8.914 1.00 0.00 H new ATOM 0 HA LYS A 12 6.935 -0.959 -9.715 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.206 -2.756 -12.149 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.214 -1.312 -12.098 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.190 -1.267 -11.448 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.585 -1.064 -13.080 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.705 1.062 -12.648 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.360 0.702 -10.967 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.859 0.675 -10.513 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.131 1.169 -12.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.969 3.228 -11.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.307 2.970 -11.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.392 2.737 -9.922 1.00 0.00 H new ATOM 184 N CYS A 13 5.286 -3.807 -10.180 1.00 0.00 N ATOM 185 CA CYS A 13 4.006 -4.510 -10.025 1.00 0.00 C ATOM 186 C CYS A 13 2.892 -3.894 -10.885 1.00 0.00 C ATOM 187 O CYS A 13 2.367 -4.538 -11.791 1.00 0.00 O ATOM 188 CB CYS A 13 3.600 -4.628 -8.578 1.00 0.00 C ATOM 189 SG CYS A 13 1.988 -5.403 -8.337 1.00 0.00 S ATOM 0 H CYS A 13 5.992 -4.395 -10.622 1.00 0.00 H new ATOM 0 HA CYS A 13 4.161 -5.523 -10.397 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.354 -5.206 -8.044 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.585 -3.634 -8.132 1.00 0.00 H new ATOM 194 N ALA A 14 2.531 -2.640 -10.596 1.00 0.00 N ATOM 195 CA ALA A 14 1.562 -1.837 -11.330 1.00 0.00 C ATOM 196 C ALA A 14 0.184 -2.500 -11.446 1.00 0.00 C ATOM 197 O ALA A 14 -0.504 -2.312 -12.446 1.00 0.00 O ATOM 198 CB ALA A 14 2.130 -1.441 -12.699 1.00 0.00 C ATOM 0 H ALA A 14 2.930 -2.137 -9.803 1.00 0.00 H new ATOM 0 HA ALA A 14 1.391 -0.930 -10.750 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.396 -0.841 -13.238 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.042 -0.860 -12.560 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.356 -2.340 -13.273 1.00 0.00 H new ATOM 204 N SER A 15 -0.239 -3.236 -10.412 1.00 0.00 N ATOM 205 CA SER A 15 -1.589 -3.790 -10.338 1.00 0.00 C ATOM 206 C SER A 15 -2.504 -2.896 -9.494 1.00 0.00 C ATOM 207 O SER A 15 -3.600 -2.550 -9.929 1.00 0.00 O ATOM 208 CB SER A 15 -1.543 -5.229 -9.823 1.00 0.00 C ATOM 209 OG SER A 15 -0.704 -6.004 -10.658 1.00 0.00 O ATOM 0 H SER A 15 0.345 -3.462 -9.607 1.00 0.00 H new ATOM 0 HA SER A 15 -2.017 -3.816 -11.340 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.171 -5.248 -8.798 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.547 -5.652 -9.806 1.00 0.00 H new ATOM 0 HG SER A 15 0.192 -6.055 -10.264 1.00 0.00 H new ATOM 215 N CYS A 16 -2.057 -2.494 -8.298 1.00 0.00 N ATOM 216 CA CYS A 16 -2.777 -1.541 -7.460 1.00 0.00 C ATOM 217 C CYS A 16 -2.639 -0.130 -8.066 1.00 0.00 C ATOM 218 O CYS A 16 -1.925 0.728 -7.553 1.00 0.00 O ATOM 219 CB CYS A 16 -2.360 -1.665 -6.001 1.00 0.00 C ATOM 220 SG CYS A 16 -0.596 -1.591 -5.593 1.00 0.00 S ATOM 0 H CYS A 16 -1.183 -2.824 -7.888 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.844 -1.766 -7.449 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.862 -0.873 -5.445 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.747 -2.612 -5.626 1.00 0.00 H new ATOM 225 N VAL A 17 -3.325 0.098 -9.195 1.00 0.00 N ATOM 226 CA VAL A 17 -3.371 1.363 -9.926 1.00 0.00 C ATOM 227 C VAL A 17 -4.805 1.644 -10.384 1.00 0.00 C ATOM 228 O VAL A 17 -5.584 0.712 -10.561 1.00 0.00 O ATOM 229 CB VAL A 17 -2.393 1.353 -11.119 1.00 0.00 C ATOM 230 CG1 VAL A 17 -0.945 1.202 -10.643 1.00 0.00 C ATOM 231 CG2 VAL A 17 -2.712 0.265 -12.154 1.00 0.00 C ATOM 0 H VAL A 17 -3.886 -0.629 -9.639 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.055 2.165 -9.259 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.518 2.317 -11.612 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.277 1.198 -11.505 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.688 2.035 -9.989 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.838 0.265 -10.096 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.987 0.312 -12.967 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.661 -0.715 -11.679 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.714 0.424 -12.552 1.00 0.00 H new ATOM 241 N GLU A 18 -5.150 2.926 -10.549 1.00 0.00 N ATOM 242 CA GLU A 18 -6.382 3.436 -11.139 1.00 0.00 C ATOM 243 C GLU A 18 -7.701 2.830 -10.635 1.00 0.00 C ATOM 244 O GLU A 18 -8.721 2.949 -11.311 1.00 0.00 O ATOM 245 CB GLU A 18 -6.282 3.418 -12.653 1.00 0.00 C ATOM 246 CG GLU A 18 -4.987 4.025 -13.204 1.00 0.00 C ATOM 247 CD GLU A 18 -5.034 4.062 -14.725 1.00 0.00 C ATOM 248 OE1 GLU A 18 -4.660 3.034 -15.328 1.00 0.00 O ATOM 249 OE2 GLU A 18 -5.465 5.109 -15.254 1.00 0.00 O ATOM 0 H GLU A 18 -4.531 3.681 -10.253 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.453 4.462 -10.779 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.363 2.388 -12.999 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.130 3.962 -13.069 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.853 5.033 -12.812 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.131 3.437 -12.873 1.00 0.00 H new ATOM 256 N VAL A 19 -7.711 2.228 -9.443 1.00 0.00 N ATOM 257 CA VAL A 19 -8.918 1.691 -8.823 1.00 0.00 C ATOM 258 C VAL A 19 -9.318 2.487 -7.581 1.00 0.00 C ATOM 259 O VAL A 19 -10.445 2.355 -7.104 1.00 0.00 O ATOM 260 CB VAL A 19 -8.742 0.198 -8.491 1.00 0.00 C ATOM 261 CG1 VAL A 19 -8.688 -0.650 -9.771 1.00 0.00 C ATOM 262 CG2 VAL A 19 -7.516 -0.077 -7.603 1.00 0.00 C ATOM 0 H VAL A 19 -6.871 2.100 -8.878 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.730 1.788 -9.544 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.620 -0.094 -7.914 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.563 -1.700 -9.507 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.615 -0.524 -10.330 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.847 -0.328 -10.385 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.444 -1.146 -7.403 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.614 0.258 -8.115 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -7.620 0.462 -6.661 1.00 0.00 H new ATOM 272 N CYS A 20 -8.404 3.288 -7.026 1.00 0.00 N ATOM 273 CA CYS A 20 -8.656 3.958 -5.765 1.00 0.00 C ATOM 274 C CYS A 20 -9.682 5.083 -5.972 1.00 0.00 C ATOM 275 O CYS A 20 -9.532 5.866 -6.910 1.00 0.00 O ATOM 276 CB CYS A 20 -7.360 4.448 -5.178 1.00 0.00 C ATOM 277 SG CYS A 20 -7.442 5.197 -3.535 1.00 0.00 S ATOM 0 H CYS A 20 -7.490 3.482 -7.434 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.086 3.261 -5.046 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.667 3.607 -5.134 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.931 5.179 -5.864 1.00 0.00 H new ATOM 282 N PRO A 21 -10.724 5.171 -5.127 1.00 0.00 N ATOM 283 CA PRO A 21 -11.782 6.168 -5.206 1.00 0.00 C ATOM 284 C PRO A 21 -11.305 7.603 -5.442 1.00 0.00 C ATOM 285 O PRO A 21 -11.999 8.358 -6.118 1.00 0.00 O ATOM 286 CB PRO A 21 -12.538 6.065 -3.878 1.00 0.00 C ATOM 287 CG PRO A 21 -12.372 4.598 -3.494 1.00 0.00 C ATOM 288 CD PRO A 21 -10.988 4.249 -4.037 1.00 0.00 C ATOM 0 HA PRO A 21 -12.401 5.957 -6.078 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.117 6.729 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.588 6.335 -3.991 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.429 4.455 -2.415 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -13.148 3.975 -3.939 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.231 4.343 -3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.958 3.217 -4.387 1.00 0.00 H new ATOM 296 N VAL A 22 -10.172 7.996 -4.843 1.00 0.00 N ATOM 297 CA VAL A 22 -9.703 9.380 -4.867 1.00 0.00 C ATOM 298 C VAL A 22 -8.260 9.542 -5.376 1.00 0.00 C ATOM 299 O VAL A 22 -7.899 10.666 -5.716 1.00 0.00 O ATOM 300 CB VAL A 22 -9.964 10.031 -3.491 1.00 0.00 C ATOM 301 CG1 VAL A 22 -9.273 9.292 -2.337 1.00 0.00 C ATOM 302 CG2 VAL A 22 -9.588 11.518 -3.474 1.00 0.00 C ATOM 0 H VAL A 22 -9.559 7.362 -4.331 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.283 9.924 -5.613 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.039 9.948 -3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.494 9.797 -1.397 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.638 8.266 -2.292 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.195 9.287 -2.501 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.789 11.933 -2.486 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.529 11.628 -3.705 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.179 12.051 -4.218 1.00 0.00 H new ATOM 312 N ASP A 23 -7.474 8.455 -5.451 1.00 0.00 N ATOM 313 CA ASP A 23 -6.030 8.389 -5.738 1.00 0.00 C ATOM 314 C ASP A 23 -5.266 8.244 -4.417 1.00 0.00 C ATOM 315 O ASP A 23 -5.845 8.493 -3.362 1.00 0.00 O ATOM 316 CB ASP A 23 -5.500 9.577 -6.569 1.00 0.00 C ATOM 317 CG ASP A 23 -4.078 9.393 -7.088 1.00 0.00 C ATOM 318 OD1 ASP A 23 -3.591 8.240 -7.047 1.00 0.00 O ATOM 319 OD2 ASP A 23 -3.489 10.417 -7.493 1.00 0.00 O ATOM 0 H ASP A 23 -7.863 7.524 -5.300 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.862 7.515 -6.367 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.166 9.738 -7.417 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.538 10.479 -5.958 1.00 0.00 H new ATOM 324 N CYS A 24 -3.996 7.820 -4.478 1.00 0.00 N ATOM 325 CA CYS A 24 -3.023 7.675 -3.384 1.00 0.00 C ATOM 326 C CYS A 24 -1.937 6.635 -3.691 1.00 0.00 C ATOM 327 O CYS A 24 -0.997 6.520 -2.908 1.00 0.00 O ATOM 328 CB CYS A 24 -3.639 7.286 -2.035 1.00 0.00 C ATOM 329 SG CYS A 24 -4.358 5.652 -2.223 1.00 0.00 S ATOM 0 H CYS A 24 -3.587 7.546 -5.371 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.596 8.675 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.880 7.283 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.400 8.008 -1.738 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.454 5.737 -2.916 1.00 0.00 H new ATOM 335 N ILE A 25 -2.062 5.845 -4.764 1.00 0.00 N ATOM 336 CA ILE A 25 -1.083 4.821 -5.125 1.00 0.00 C ATOM 337 C ILE A 25 0.096 5.455 -5.882 1.00 0.00 C ATOM 338 O ILE A 25 0.003 5.733 -7.074 1.00 0.00 O ATOM 339 CB ILE A 25 -1.755 3.624 -5.847 1.00 0.00 C ATOM 340 CG1 ILE A 25 -2.993 3.921 -6.717 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.208 2.612 -4.789 1.00 0.00 C ATOM 342 CD1 ILE A 25 -2.698 4.787 -7.942 1.00 0.00 C ATOM 0 H ILE A 25 -2.851 5.901 -5.408 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.655 4.387 -4.221 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.984 3.272 -6.533 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.427 2.977 -7.048 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.744 4.420 -6.104 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.684 1.762 -5.279 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.343 2.267 -4.222 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.920 3.086 -4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.619 4.951 -8.502 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.293 5.747 -7.620 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.971 4.282 -8.578 1.00 0.00 H new ATOM 354 N HIS A 26 1.218 5.697 -5.191 1.00 0.00 N ATOM 355 CA HIS A 26 2.340 6.482 -5.699 1.00 0.00 C ATOM 356 C HIS A 26 3.578 5.624 -5.911 1.00 0.00 C ATOM 357 O HIS A 26 3.869 4.781 -5.079 1.00 0.00 O ATOM 358 CB HIS A 26 2.679 7.530 -4.645 1.00 0.00 C ATOM 359 CG HIS A 26 1.576 8.546 -4.462 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.831 8.735 -3.331 1.00 0.00 N flip ATOM 361 CD2 HIS A 26 1.049 9.362 -5.439 1.00 0.00 C flip ATOM 362 CE1 HIS A 26 -0.143 9.698 -3.607 1.00 0.00 C flip ATOM 363 NE2 HIS A 26 0.022 10.038 -4.895 1.00 0.00 N flip ATOM 0 H HIS A 26 1.369 5.344 -4.246 1.00 0.00 H new ATOM 0 HA HIS A 26 2.055 6.922 -6.655 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.873 7.034 -3.694 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.597 8.043 -4.930 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.963 8.256 -2.440 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.398 9.444 -6.458 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.880 10.090 -2.922 1.00 0.00 H new ATOM 371 N GLU A 27 4.374 5.852 -6.954 1.00 0.00 N ATOM 372 CA GLU A 27 5.605 5.085 -7.091 1.00 0.00 C ATOM 373 C GLU A 27 6.669 5.539 -6.097 1.00 0.00 C ATOM 374 O GLU A 27 7.418 6.483 -6.343 1.00 0.00 O ATOM 375 CB GLU A 27 6.184 5.107 -8.495 1.00 0.00 C ATOM 376 CG GLU A 27 5.244 4.438 -9.495 1.00 0.00 C ATOM 377 CD GLU A 27 5.910 4.125 -10.828 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.161 4.130 -10.876 1.00 0.00 O ATOM 379 OE2 GLU A 27 5.164 3.793 -11.771 1.00 0.00 O ATOM 0 H GLU A 27 4.197 6.536 -7.690 1.00 0.00 H new ATOM 0 HA GLU A 27 5.318 4.056 -6.872 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.367 6.138 -8.799 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.147 4.597 -8.501 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.861 3.514 -9.062 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.386 5.088 -9.669 1.00 0.00 H new ATOM 386 N GLY A 28 6.774 4.798 -5.004 1.00 0.00 N ATOM 387 CA GLY A 28 7.863 4.896 -4.051 1.00 0.00 C ATOM 388 C GLY A 28 9.043 4.153 -4.667 1.00 0.00 C ATOM 389 O GLY A 28 9.387 3.051 -4.242 1.00 0.00 O ATOM 0 H GLY A 28 6.082 4.092 -4.751 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.118 5.938 -3.859 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.583 4.455 -3.095 1.00 0.00 H new ATOM 393 N GLU A 29 9.577 4.738 -5.743 1.00 0.00 N ATOM 394 CA GLU A 29 10.714 4.346 -6.549 1.00 0.00 C ATOM 395 C GLU A 29 10.416 3.089 -7.364 1.00 0.00 C ATOM 396 O GLU A 29 10.465 3.124 -8.594 1.00 0.00 O ATOM 397 CB GLU A 29 11.975 4.231 -5.690 1.00 0.00 C ATOM 398 CG GLU A 29 12.442 5.583 -5.129 1.00 0.00 C ATOM 399 CD GLU A 29 11.566 6.082 -3.984 1.00 0.00 C ATOM 400 OE1 GLU A 29 11.646 5.467 -2.900 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.809 7.051 -4.212 1.00 0.00 O ATOM 0 H GLU A 29 9.166 5.599 -6.104 1.00 0.00 H new ATOM 0 HA GLU A 29 10.909 5.131 -7.280 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.784 3.547 -4.863 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.776 3.795 -6.286 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.470 5.491 -4.780 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.442 6.323 -5.929 1.00 0.00 H new ATOM 408 N ASP A 30 10.096 1.989 -6.685 1.00 0.00 N ATOM 409 CA ASP A 30 9.910 0.677 -7.304 1.00 0.00 C ATOM 410 C ASP A 30 8.757 -0.105 -6.669 1.00 0.00 C ATOM 411 O ASP A 30 8.783 -1.331 -6.560 1.00 0.00 O ATOM 412 CB ASP A 30 11.234 -0.100 -7.270 1.00 0.00 C ATOM 413 CG ASP A 30 11.214 -1.320 -8.180 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.392 -1.350 -9.123 1.00 0.00 O ATOM 415 OD2 ASP A 30 12.036 -2.231 -7.958 1.00 0.00 O ATOM 0 H ASP A 30 9.957 1.984 -5.675 1.00 0.00 H new ATOM 0 HA ASP A 30 9.624 0.822 -8.346 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.048 0.560 -7.570 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.441 -0.416 -6.247 1.00 0.00 H new ATOM 420 N GLN A 31 7.725 0.617 -6.236 1.00 0.00 N ATOM 421 CA GLN A 31 6.604 0.054 -5.521 1.00 0.00 C ATOM 422 C GLN A 31 5.482 1.080 -5.495 1.00 0.00 C ATOM 423 O GLN A 31 5.761 2.258 -5.296 1.00 0.00 O ATOM 424 CB GLN A 31 7.080 -0.270 -4.095 1.00 0.00 C ATOM 425 CG GLN A 31 5.958 -0.714 -3.148 1.00 0.00 C ATOM 426 CD GLN A 31 5.119 -1.849 -3.712 1.00 0.00 C ATOM 427 OE1 GLN A 31 5.711 -2.681 -4.565 1.00 0.00 O flip ATOM 428 NE2 GLN A 31 3.935 -1.949 -3.414 1.00 0.00 N flip ATOM 0 H GLN A 31 7.652 1.624 -6.379 1.00 0.00 H new ATOM 0 HA GLN A 31 6.234 -0.853 -5.998 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.832 -1.057 -4.144 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.567 0.611 -3.677 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.394 -1.028 -2.200 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.311 0.137 -2.935 1.00 0.00 H new ATOM 0 HE21 GLN A 31 3.517 -1.291 -2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.367 -2.690 -3.824 1.00 0.00 H new ATOM 437 N TYR A 32 4.231 0.644 -5.661 1.00 0.00 N ATOM 438 CA TYR A 32 3.081 1.514 -5.473 1.00 0.00 C ATOM 439 C TYR A 32 2.790 1.627 -3.975 1.00 0.00 C ATOM 440 O TYR A 32 2.481 0.644 -3.313 1.00 0.00 O ATOM 441 CB TYR A 32 1.890 1.028 -6.301 1.00 0.00 C ATOM 442 CG TYR A 32 2.023 1.426 -7.759 1.00 0.00 C ATOM 443 CD1 TYR A 32 2.845 0.670 -8.612 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.530 2.668 -8.196 1.00 0.00 C ATOM 445 CE1 TYR A 32 3.144 1.135 -9.905 1.00 0.00 C ATOM 446 CE2 TYR A 32 1.792 3.115 -9.502 1.00 0.00 C ATOM 447 CZ TYR A 32 2.588 2.343 -10.361 1.00 0.00 C ATOM 448 OH TYR A 32 2.775 2.741 -11.650 1.00 0.00 O ATOM 0 H TYR A 32 3.994 -0.312 -5.927 1.00 0.00 H new ATOM 0 HA TYR A 32 3.293 2.518 -5.841 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.812 -0.057 -6.225 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.969 1.443 -5.893 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.249 -0.272 -8.273 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.947 3.281 -7.525 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.800 0.565 -10.547 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.381 4.053 -9.844 1.00 0.00 H new ATOM 0 HH TYR A 32 3.734 2.827 -11.830 1.00 0.00 H new ATOM 458 N TYR A 33 2.951 2.835 -3.447 1.00 0.00 N ATOM 459 CA TYR A 33 2.903 3.209 -2.051 1.00 0.00 C ATOM 460 C TYR A 33 1.551 3.866 -1.840 1.00 0.00 C ATOM 461 O TYR A 33 1.281 4.882 -2.473 1.00 0.00 O ATOM 462 CB TYR A 33 4.031 4.215 -1.772 1.00 0.00 C ATOM 463 CG TYR A 33 5.211 3.614 -1.046 1.00 0.00 C ATOM 464 CD1 TYR A 33 6.034 2.673 -1.682 1.00 0.00 C ATOM 465 CD2 TYR A 33 5.439 3.945 0.297 1.00 0.00 C ATOM 466 CE1 TYR A 33 7.090 2.072 -0.976 1.00 0.00 C ATOM 467 CE2 TYR A 33 6.466 3.315 1.018 1.00 0.00 C ATOM 468 CZ TYR A 33 7.305 2.392 0.376 1.00 0.00 C ATOM 469 OH TYR A 33 8.360 1.863 1.054 1.00 0.00 O ATOM 0 H TYR A 33 3.134 3.643 -4.042 1.00 0.00 H new ATOM 0 HA TYR A 33 3.030 2.355 -1.386 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.373 4.636 -2.717 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.633 5.040 -1.181 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.856 2.410 -2.714 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.822 4.688 0.779 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.737 1.364 -1.472 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.610 3.540 2.064 1.00 0.00 H new ATOM 0 HH TYR A 33 8.355 2.193 1.977 1.00 0.00 H new ATOM 479 N ILE A 34 0.708 3.288 -0.988 1.00 0.00 N ATOM 480 CA ILE A 34 -0.594 3.824 -0.661 1.00 0.00 C ATOM 481 C ILE A 34 -0.421 4.833 0.471 1.00 0.00 C ATOM 482 O ILE A 34 0.077 4.455 1.529 1.00 0.00 O ATOM 483 CB ILE A 34 -1.526 2.674 -0.218 1.00 0.00 C ATOM 484 CG1 ILE A 34 -1.914 1.781 -1.415 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.775 3.237 0.485 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.513 0.438 -0.990 1.00 0.00 C ATOM 0 H ILE A 34 0.923 2.418 -0.501 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.038 4.314 -1.527 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.986 2.050 0.494 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.633 2.312 -2.039 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.031 1.601 -2.028 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.422 2.415 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.472 3.807 1.363 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.316 3.888 -0.201 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.765 -0.145 -1.876 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.787 -0.111 -0.390 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.414 0.611 -0.401 1.00 0.00 H new ATOM 498 N ASP A 35 -0.847 6.090 0.299 1.00 0.00 N ATOM 499 CA ASP A 35 -0.904 6.991 1.447 1.00 0.00 C ATOM 500 C ASP A 35 -1.995 6.491 2.409 1.00 0.00 C ATOM 501 O ASP A 35 -3.175 6.549 2.049 1.00 0.00 O ATOM 502 CB ASP A 35 -1.227 8.440 1.055 1.00 0.00 C ATOM 503 CG ASP A 35 -0.962 9.372 2.228 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.166 8.955 3.385 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.492 10.511 2.023 1.00 0.00 O ATOM 0 H ASP A 35 -1.146 6.492 -0.590 1.00 0.00 H new ATOM 0 HA ASP A 35 0.082 6.989 1.912 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.620 8.737 0.200 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.270 8.518 0.748 1.00 0.00 H new ATOM 510 N PRO A 36 -1.669 6.031 3.629 1.00 0.00 N ATOM 511 CA PRO A 36 -2.676 5.590 4.573 1.00 0.00 C ATOM 512 C PRO A 36 -3.621 6.734 4.927 1.00 0.00 C ATOM 513 O PRO A 36 -4.793 6.502 5.203 1.00 0.00 O ATOM 514 CB PRO A 36 -1.911 5.116 5.810 1.00 0.00 C ATOM 515 CG PRO A 36 -0.591 5.882 5.742 1.00 0.00 C ATOM 516 CD PRO A 36 -0.356 6.000 4.241 1.00 0.00 C ATOM 0 HA PRO A 36 -3.292 4.793 4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.456 5.340 6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.749 4.038 5.791 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.664 6.859 6.220 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.217 5.344 6.238 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.205 6.904 4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.227 5.157 3.870 1.00 0.00 H new ATOM 524 N ASP A 37 -3.111 7.966 4.943 1.00 0.00 N ATOM 525 CA ASP A 37 -3.852 9.116 5.416 1.00 0.00 C ATOM 526 C ASP A 37 -4.858 9.558 4.350 1.00 0.00 C ATOM 527 O ASP A 37 -5.907 10.098 4.695 1.00 0.00 O ATOM 528 CB ASP A 37 -2.869 10.213 5.848 1.00 0.00 C ATOM 529 CG ASP A 37 -1.871 9.672 6.866 1.00 0.00 C ATOM 530 OD1 ASP A 37 -2.329 9.181 7.917 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.649 9.672 6.582 1.00 0.00 O ATOM 0 H ASP A 37 -2.167 8.186 4.625 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.441 8.867 6.299 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.337 10.595 4.977 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.417 11.051 6.279 1.00 0.00 H new ATOM 536 N VAL A 38 -4.569 9.308 3.064 1.00 0.00 N ATOM 537 CA VAL A 38 -5.537 9.544 1.996 1.00 0.00 C ATOM 538 C VAL A 38 -6.473 8.335 1.829 1.00 0.00 C ATOM 539 O VAL A 38 -7.637 8.515 1.477 1.00 0.00 O ATOM 540 CB VAL A 38 -4.829 9.946 0.688 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.839 10.265 -0.423 1.00 0.00 C ATOM 542 CG2 VAL A 38 -3.951 11.188 0.905 1.00 0.00 C ATOM 0 H VAL A 38 -3.672 8.943 2.744 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.168 10.388 2.274 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.215 9.097 0.388 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.305 10.545 -1.331 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.453 9.386 -0.619 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.477 11.091 -0.108 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.460 11.455 -0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.572 12.019 1.239 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.197 10.973 1.662 1.00 0.00 H new ATOM 552 N CYS A 39 -5.996 7.106 2.064 1.00 0.00 N ATOM 553 CA CYS A 39 -6.816 5.905 1.925 1.00 0.00 C ATOM 554 C CYS A 39 -8.042 5.928 2.851 1.00 0.00 C ATOM 555 O CYS A 39 -7.951 5.621 4.039 1.00 0.00 O ATOM 556 CB CYS A 39 -5.990 4.672 2.193 1.00 0.00 C ATOM 557 SG CYS A 39 -6.929 3.123 2.220 1.00 0.00 S ATOM 0 H CYS A 39 -5.036 6.921 2.354 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.181 5.882 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.215 4.598 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.484 4.791 3.151 1.00 0.00 H new ATOM 562 N ILE A 40 -9.227 6.186 2.299 1.00 0.00 N ATOM 563 CA ILE A 40 -10.499 6.135 3.019 1.00 0.00 C ATOM 564 C ILE A 40 -10.988 4.684 3.187 1.00 0.00 C ATOM 565 O ILE A 40 -12.153 4.378 2.942 1.00 0.00 O ATOM 566 CB ILE A 40 -11.530 7.020 2.293 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.656 6.623 0.809 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.136 8.497 2.438 1.00 0.00 C ATOM 569 CD1 ILE A 40 -12.972 7.109 0.198 1.00 0.00 C ATOM 0 H ILE A 40 -9.332 6.442 1.317 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.361 6.527 4.027 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.507 6.870 2.753 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.820 7.041 0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.591 5.539 0.716 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.867 9.121 1.924 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.110 8.765 3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.151 8.656 1.999 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.020 6.808 -0.849 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.809 6.670 0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -13.025 8.196 0.266 1.00 0.00 H new ATOM 581 N ASP A 41 -10.089 3.790 3.608 1.00 0.00 N ATOM 582 CA ASP A 41 -10.301 2.347 3.671 1.00 0.00 C ATOM 583 C ASP A 41 -10.796 1.846 2.312 1.00 0.00 C ATOM 584 O ASP A 41 -10.019 1.849 1.361 1.00 0.00 O ATOM 585 CB ASP A 41 -11.183 1.957 4.874 1.00 0.00 C ATOM 586 CG ASP A 41 -10.378 1.678 6.136 1.00 0.00 C ATOM 587 OD1 ASP A 41 -9.290 2.276 6.285 1.00 0.00 O ATOM 588 OD2 ASP A 41 -10.824 0.789 6.894 1.00 0.00 O ATOM 0 H ASP A 41 -9.160 4.065 3.926 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.358 1.834 3.860 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.893 2.760 5.073 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.766 1.072 4.618 1.00 0.00 H new ATOM 593 N CYS A 42 -12.052 1.415 2.196 1.00 0.00 N ATOM 594 CA CYS A 42 -12.679 0.936 0.965 1.00 0.00 C ATOM 595 C CYS A 42 -12.270 -0.490 0.557 1.00 0.00 C ATOM 596 O CYS A 42 -13.125 -1.297 0.197 1.00 0.00 O ATOM 597 CB CYS A 42 -12.520 1.916 -0.181 1.00 0.00 C ATOM 598 SG CYS A 42 -11.367 1.437 -1.499 1.00 0.00 S ATOM 0 H CYS A 42 -12.688 1.389 2.993 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.741 0.873 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.500 2.081 -0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.192 2.871 0.229 1.00 0.00 H new ATOM 603 N GLY A 43 -10.972 -0.806 0.604 1.00 0.00 N ATOM 604 CA GLY A 43 -10.433 -2.030 0.028 1.00 0.00 C ATOM 605 C GLY A 43 -10.138 -1.808 -1.462 1.00 0.00 C ATOM 606 O GLY A 43 -9.374 -0.911 -1.816 1.00 0.00 O ATOM 0 H GLY A 43 -10.268 -0.214 1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.522 -2.320 0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -11.145 -2.847 0.151 1.00 0.00 H new ATOM 610 N ALA A 44 -10.729 -2.619 -2.345 1.00 0.00 N ATOM 611 CA ALA A 44 -10.520 -2.575 -3.793 1.00 0.00 C ATOM 612 C ALA A 44 -9.072 -2.908 -4.180 1.00 0.00 C ATOM 613 O ALA A 44 -8.802 -4.012 -4.647 1.00 0.00 O ATOM 614 CB ALA A 44 -11.002 -1.247 -4.396 1.00 0.00 C ATOM 0 H ALA A 44 -11.386 -3.346 -2.062 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.138 -3.359 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.830 -1.252 -5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.067 -1.123 -4.199 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.451 -0.421 -3.945 1.00 0.00 H new ATOM 620 N CYS A 45 -8.141 -1.973 -3.970 1.00 0.00 N ATOM 621 CA CYS A 45 -6.716 -2.163 -4.222 1.00 0.00 C ATOM 622 C CYS A 45 -6.218 -3.448 -3.542 1.00 0.00 C ATOM 623 O CYS A 45 -5.519 -4.259 -4.152 1.00 0.00 O ATOM 624 CB CYS A 45 -5.946 -0.936 -3.796 1.00 0.00 C ATOM 625 SG CYS A 45 -5.885 -0.619 -2.019 1.00 0.00 S ATOM 0 H CYS A 45 -8.365 -1.044 -3.612 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.546 -2.290 -5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.924 -1.026 -4.164 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.386 -0.067 -4.285 1.00 0.00 H new ATOM 630 N GLU A 46 -6.652 -3.660 -2.296 1.00 0.00 N ATOM 631 CA GLU A 46 -6.426 -4.871 -1.524 1.00 0.00 C ATOM 632 C GLU A 46 -6.766 -6.112 -2.359 1.00 0.00 C ATOM 633 O GLU A 46 -5.897 -6.937 -2.627 1.00 0.00 O ATOM 634 CB GLU A 46 -7.226 -4.751 -0.215 1.00 0.00 C ATOM 635 CG GLU A 46 -7.063 -5.945 0.734 1.00 0.00 C ATOM 636 CD GLU A 46 -7.927 -7.133 0.329 1.00 0.00 C ATOM 637 OE1 GLU A 46 -9.133 -6.900 0.100 1.00 0.00 O ATOM 638 OE2 GLU A 46 -7.360 -8.242 0.233 1.00 0.00 O ATOM 0 H GLU A 46 -7.191 -2.962 -1.784 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.375 -4.990 -1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.917 -3.844 0.304 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.282 -4.636 -0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.017 -6.250 0.753 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.324 -5.638 1.747 1.00 0.00 H new ATOM 645 N ALA A 47 -8.018 -6.218 -2.808 1.00 0.00 N ATOM 646 CA ALA A 47 -8.488 -7.356 -3.584 1.00 0.00 C ATOM 647 C ALA A 47 -7.770 -7.453 -4.934 1.00 0.00 C ATOM 648 O ALA A 47 -7.570 -8.548 -5.455 1.00 0.00 O ATOM 649 CB ALA A 47 -10.005 -7.256 -3.772 1.00 0.00 C ATOM 0 H ALA A 47 -8.734 -5.511 -2.640 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.257 -8.269 -3.036 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.357 -8.108 -4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.493 -7.255 -2.797 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -10.246 -6.333 -4.299 1.00 0.00 H new ATOM 655 N VAL A 48 -7.404 -6.310 -5.522 1.00 0.00 N ATOM 656 CA VAL A 48 -6.663 -6.268 -6.772 1.00 0.00 C ATOM 657 C VAL A 48 -5.267 -6.879 -6.601 1.00 0.00 C ATOM 658 O VAL A 48 -4.796 -7.543 -7.523 1.00 0.00 O ATOM 659 CB VAL A 48 -6.651 -4.831 -7.314 1.00 0.00 C ATOM 660 CG1 VAL A 48 -5.610 -4.622 -8.416 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.035 -4.470 -7.868 1.00 0.00 C ATOM 0 H VAL A 48 -7.617 -5.389 -5.138 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.158 -6.884 -7.522 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.387 -4.184 -6.478 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.647 -3.589 -8.761 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.616 -4.838 -8.024 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.824 -5.290 -9.250 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.019 -3.449 -8.251 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.294 -5.156 -8.675 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.777 -4.548 -7.073 1.00 0.00 H new ATOM 671 N CYS A 49 -4.602 -6.688 -5.454 1.00 0.00 N ATOM 672 CA CYS A 49 -3.360 -7.404 -5.172 1.00 0.00 C ATOM 673 C CYS A 49 -3.690 -8.908 -5.092 1.00 0.00 C ATOM 674 O CYS A 49 -4.416 -9.308 -4.180 1.00 0.00 O ATOM 675 CB CYS A 49 -2.754 -6.902 -3.878 1.00 0.00 C ATOM 676 SG CYS A 49 -1.032 -7.315 -3.579 1.00 0.00 S ATOM 0 H CYS A 49 -4.902 -6.050 -4.717 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.626 -7.234 -5.960 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.852 -5.817 -3.855 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.346 -7.293 -3.051 1.00 0.00 H new ATOM 681 N PRO A 50 -3.200 -9.774 -6.002 1.00 0.00 N ATOM 682 CA PRO A 50 -3.630 -11.173 -6.097 1.00 0.00 C ATOM 683 C PRO A 50 -2.926 -12.038 -5.039 1.00 0.00 C ATOM 684 O PRO A 50 -2.398 -13.110 -5.331 1.00 0.00 O ATOM 685 CB PRO A 50 -3.259 -11.580 -7.528 1.00 0.00 C ATOM 686 CG PRO A 50 -1.983 -10.777 -7.788 1.00 0.00 C ATOM 687 CD PRO A 50 -2.250 -9.459 -7.058 1.00 0.00 C ATOM 0 HA PRO A 50 -4.694 -11.308 -5.904 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -3.086 -12.653 -7.611 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.047 -11.328 -8.238 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -1.101 -11.283 -7.397 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.814 -10.621 -8.854 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.329 -9.048 -6.645 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.656 -8.711 -7.739 1.00 0.00 H new ATOM 695 N VAL A 51 -2.894 -11.536 -3.807 1.00 0.00 N ATOM 696 CA VAL A 51 -2.124 -12.014 -2.672 1.00 0.00 C ATOM 697 C VAL A 51 -2.681 -11.398 -1.376 1.00 0.00 C ATOM 698 O VAL A 51 -2.542 -12.009 -0.318 1.00 0.00 O ATOM 699 CB VAL A 51 -0.600 -11.746 -2.861 1.00 0.00 C ATOM 700 CG1 VAL A 51 -0.220 -10.969 -4.134 1.00 0.00 C ATOM 701 CG2 VAL A 51 0.039 -10.956 -1.712 1.00 0.00 C ATOM 0 H VAL A 51 -3.453 -10.719 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.227 -13.097 -2.599 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.222 -12.767 -2.913 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.861 -10.836 -4.170 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.546 -11.527 -5.012 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.706 -9.993 -4.123 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.100 -10.810 -1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.450 -9.986 -1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.078 -11.510 -0.781 1.00 0.00 H new ATOM 711 N SER A 52 -3.267 -10.191 -1.432 1.00 0.00 N ATOM 712 CA SER A 52 -3.674 -9.433 -0.260 1.00 0.00 C ATOM 713 C SER A 52 -2.473 -9.189 0.659 1.00 0.00 C ATOM 714 O SER A 52 -2.475 -9.576 1.827 1.00 0.00 O ATOM 715 CB SER A 52 -4.842 -10.130 0.444 1.00 0.00 C ATOM 716 OG SER A 52 -5.913 -10.323 -0.457 1.00 0.00 O ATOM 0 H SER A 52 -3.470 -9.716 -2.311 1.00 0.00 H new ATOM 0 HA SER A 52 -4.036 -8.451 -0.565 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.515 -11.091 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.174 -9.531 1.292 1.00 0.00 H new ATOM 0 HG SER A 52 -6.651 -9.723 -0.221 1.00 0.00 H new ATOM 722 N ALA A 53 -1.440 -8.532 0.117 1.00 0.00 N ATOM 723 CA ALA A 53 -0.269 -8.078 0.867 1.00 0.00 C ATOM 724 C ALA A 53 -0.564 -6.758 1.582 1.00 0.00 C ATOM 725 O ALA A 53 0.139 -6.377 2.516 1.00 0.00 O ATOM 726 CB ALA A 53 0.917 -7.881 -0.080 1.00 0.00 C ATOM 0 H ALA A 53 -1.397 -8.298 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 53 -0.025 -8.839 1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.784 -7.543 0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.151 -8.825 -0.571 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.662 -7.134 -0.832 1.00 0.00 H new ATOM 732 N ILE A 54 -1.579 -6.041 1.101 1.00 0.00 N ATOM 733 CA ILE A 54 -2.038 -4.799 1.685 1.00 0.00 C ATOM 734 C ILE A 54 -2.742 -5.153 2.996 1.00 0.00 C ATOM 735 O ILE A 54 -3.752 -5.853 2.973 1.00 0.00 O ATOM 736 CB ILE A 54 -2.957 -4.081 0.676 1.00 0.00 C ATOM 737 CG1 ILE A 54 -2.166 -3.742 -0.598 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.490 -2.789 1.305 1.00 0.00 C ATOM 739 CD1 ILE A 54 -3.013 -3.237 -1.772 1.00 0.00 C ATOM 0 H ILE A 54 -2.111 -6.321 0.277 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.223 -4.110 1.906 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.790 -4.734 0.418 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.421 -2.984 -0.354 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.623 -4.631 -0.918 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -4.140 -2.279 0.594 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -4.055 -3.029 2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.654 -2.139 1.564 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.366 -3.025 -2.623 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.740 -4.000 -2.050 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.536 -2.327 -1.478 1.00 0.00 H new ATOM 751 N TYR A 55 -2.211 -4.693 4.132 1.00 0.00 N ATOM 752 CA TYR A 55 -2.788 -4.921 5.446 1.00 0.00 C ATOM 753 C TYR A 55 -3.109 -3.579 6.073 1.00 0.00 C ATOM 754 O TYR A 55 -2.638 -2.548 5.610 1.00 0.00 O ATOM 755 CB TYR A 55 -1.772 -5.660 6.318 1.00 0.00 C ATOM 756 CG TYR A 55 -1.467 -7.071 5.860 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.520 -7.979 5.642 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.151 -7.433 5.512 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.278 -9.185 4.966 1.00 0.00 C ATOM 760 CE2 TYR A 55 0.096 -8.663 4.879 1.00 0.00 C ATOM 761 CZ TYR A 55 -0.979 -9.502 4.542 1.00 0.00 C ATOM 762 OH TYR A 55 -0.780 -10.545 3.692 1.00 0.00 O ATOM 0 H TYR A 55 -1.353 -4.143 4.157 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.696 -5.518 5.361 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.844 -5.088 6.338 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.147 -5.696 7.341 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.514 -7.748 5.995 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.669 -6.765 5.732 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.091 -9.869 4.772 1.00 0.00 H new ATOM 0 HE2 TYR A 55 1.109 -8.962 4.652 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.286 -10.395 2.866 1.00 0.00 H new ATOM 772 N HIS A 56 -3.883 -3.572 7.154 1.00 0.00 N ATOM 773 CA HIS A 56 -4.101 -2.347 7.889 1.00 0.00 C ATOM 774 C HIS A 56 -2.778 -1.933 8.516 1.00 0.00 C ATOM 775 O HIS A 56 -2.008 -2.793 8.950 1.00 0.00 O ATOM 776 CB HIS A 56 -5.140 -2.570 8.981 1.00 0.00 C ATOM 777 CG HIS A 56 -6.547 -2.916 8.555 1.00 0.00 C ATOM 778 ND1 HIS A 56 -7.680 -2.557 9.249 1.00 0.00 N ATOM 779 CD2 HIS A 56 -6.939 -3.775 7.558 1.00 0.00 C ATOM 780 CE1 HIS A 56 -8.727 -3.170 8.671 1.00 0.00 C ATOM 781 NE2 HIS A 56 -8.325 -3.927 7.639 1.00 0.00 N ATOM 0 H HIS A 56 -4.360 -4.391 7.530 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.466 -1.568 7.220 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -4.780 -3.370 9.628 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.187 -1.666 9.588 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -6.289 -4.250 6.838 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -9.753 -3.067 8.993 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -8.914 -4.499 7.034 1.00 0.00 H new ATOM 789 N GLU A 57 -2.511 -0.631 8.605 1.00 0.00 N ATOM 790 CA GLU A 57 -1.285 -0.168 9.209 1.00 0.00 C ATOM 791 C GLU A 57 -1.083 -0.725 10.614 1.00 0.00 C ATOM 792 O GLU A 57 0.013 -1.147 10.977 1.00 0.00 O ATOM 793 CB GLU A 57 -1.197 1.351 9.127 1.00 0.00 C ATOM 794 CG GLU A 57 -2.429 2.074 9.627 1.00 0.00 C ATOM 795 CD GLU A 57 -2.148 3.556 9.830 1.00 0.00 C ATOM 796 OE1 GLU A 57 -1.239 3.870 10.627 1.00 0.00 O ATOM 797 OE2 GLU A 57 -2.787 4.384 9.150 1.00 0.00 O ATOM 0 H GLU A 57 -3.127 0.108 8.267 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.445 -0.564 8.637 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.335 1.685 9.704 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.017 1.637 8.091 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.243 1.949 8.913 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.759 1.631 10.567 1.00 0.00 H new ATOM 804 N ASP A 58 -2.177 -0.791 11.365 1.00 0.00 N ATOM 805 CA ASP A 58 -2.233 -1.432 12.663 1.00 0.00 C ATOM 806 C ASP A 58 -1.700 -2.864 12.624 1.00 0.00 C ATOM 807 O ASP A 58 -0.913 -3.269 13.482 1.00 0.00 O ATOM 808 CB ASP A 58 -3.674 -1.387 13.170 1.00 0.00 C ATOM 809 CG ASP A 58 -3.794 -2.074 14.520 1.00 0.00 C ATOM 810 OD1 ASP A 58 -3.170 -1.557 15.469 1.00 0.00 O ATOM 811 OD2 ASP A 58 -4.500 -3.104 14.568 1.00 0.00 O ATOM 0 H ASP A 58 -3.069 -0.389 11.076 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.585 -0.889 13.351 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.002 -0.351 13.254 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.333 -1.873 12.450 1.00 0.00 H new ATOM 816 N PHE A 59 -2.098 -3.605 11.589 1.00 0.00 N ATOM 817 CA PHE A 59 -1.889 -5.036 11.477 1.00 0.00 C ATOM 818 C PHE A 59 -0.450 -5.332 11.076 1.00 0.00 C ATOM 819 O PHE A 59 0.099 -6.359 11.467 1.00 0.00 O ATOM 820 CB PHE A 59 -2.840 -5.612 10.422 1.00 0.00 C ATOM 821 CG PHE A 59 -4.320 -5.723 10.751 1.00 0.00 C ATOM 822 CD1 PHE A 59 -4.870 -5.155 11.917 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.169 -6.374 9.833 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.253 -5.217 12.151 1.00 0.00 C ATOM 825 CE2 PHE A 59 -6.553 -6.437 10.068 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.097 -5.856 11.226 1.00 0.00 C ATOM 0 H PHE A 59 -2.588 -3.208 10.787 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.089 -5.497 12.444 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.747 -5.000 9.525 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.483 -6.610 10.166 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.225 -4.670 12.634 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -4.754 -6.827 8.945 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -6.669 -4.773 13.043 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.199 -6.932 9.358 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.161 -5.900 11.405 1.00 0.00 H new ATOM 836 N VAL A 60 0.146 -4.466 10.255 1.00 0.00 N ATOM 837 CA VAL A 60 1.517 -4.659 9.810 1.00 0.00 C ATOM 838 C VAL A 60 2.444 -4.779 11.033 1.00 0.00 C ATOM 839 O VAL A 60 2.424 -3.875 11.870 1.00 0.00 O ATOM 840 CB VAL A 60 1.915 -3.516 8.863 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.421 -3.564 8.583 1.00 0.00 C ATOM 842 CG2 VAL A 60 1.132 -3.676 7.552 1.00 0.00 C ATOM 0 H VAL A 60 -0.303 -3.627 9.888 1.00 0.00 H new ATOM 0 HA VAL A 60 1.612 -5.587 9.247 1.00 0.00 H new ATOM 0 HB VAL A 60 1.682 -2.555 9.322 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.692 -2.750 7.911 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.969 -3.459 9.520 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.675 -4.517 8.119 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.402 -2.873 6.867 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.375 -4.637 7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.063 -3.632 7.759 1.00 0.00 H new ATOM 852 N PRO A 61 3.232 -5.864 11.174 1.00 0.00 N ATOM 853 CA PRO A 61 4.125 -6.055 12.311 1.00 0.00 C ATOM 854 C PRO A 61 5.081 -4.878 12.505 1.00 0.00 C ATOM 855 O PRO A 61 5.511 -4.268 11.532 1.00 0.00 O ATOM 856 CB PRO A 61 4.913 -7.334 12.012 1.00 0.00 C ATOM 857 CG PRO A 61 3.991 -8.117 11.081 1.00 0.00 C ATOM 858 CD PRO A 61 3.287 -7.017 10.288 1.00 0.00 C ATOM 0 HA PRO A 61 3.551 -6.127 13.235 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.869 -7.114 11.537 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.131 -7.892 12.922 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.551 -8.788 10.430 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.282 -8.730 11.637 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.833 -6.783 9.374 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.286 -7.329 9.990 1.00 0.00 H new ATOM 866 N GLU A 62 5.422 -4.564 13.753 1.00 0.00 N ATOM 867 CA GLU A 62 6.348 -3.563 14.222 1.00 0.00 C ATOM 868 C GLU A 62 7.641 -3.482 13.405 1.00 0.00 C ATOM 869 O GLU A 62 8.053 -2.386 13.027 1.00 0.00 O ATOM 870 CB GLU A 62 6.540 -3.901 15.697 1.00 0.00 C ATOM 871 CG GLU A 62 5.473 -3.234 16.584 1.00 0.00 C ATOM 872 CD GLU A 62 4.051 -3.538 16.127 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.780 -4.726 15.848 1.00 0.00 O ATOM 874 OE2 GLU A 62 3.271 -2.574 15.960 1.00 0.00 O ATOM 0 H GLU A 62 5.005 -5.066 14.537 1.00 0.00 H new ATOM 0 HA GLU A 62 5.963 -2.551 14.095 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.498 -4.982 15.830 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.531 -3.579 16.017 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.599 -3.572 17.613 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.628 -2.155 16.582 1.00 0.00 H new ATOM 881 N GLU A 63 8.253 -4.615 13.070 1.00 0.00 N ATOM 882 CA GLU A 63 9.383 -4.680 12.153 1.00 0.00 C ATOM 883 C GLU A 63 9.114 -3.846 10.890 1.00 0.00 C ATOM 884 O GLU A 63 9.972 -3.099 10.417 1.00 0.00 O ATOM 885 CB GLU A 63 9.662 -6.144 11.782 1.00 0.00 C ATOM 886 CG GLU A 63 9.904 -7.062 12.995 1.00 0.00 C ATOM 887 CD GLU A 63 8.654 -7.804 13.468 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.649 -7.116 13.750 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.725 -9.049 13.533 1.00 0.00 O ATOM 0 H GLU A 63 7.972 -5.526 13.434 1.00 0.00 H new ATOM 0 HA GLU A 63 10.260 -4.263 12.648 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.819 -6.530 11.210 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.535 -6.183 11.130 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.673 -7.791 12.739 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.294 -6.464 13.819 1.00 0.00 H new ATOM 896 N TRP A 64 7.899 -3.981 10.358 1.00 0.00 N ATOM 897 CA TRP A 64 7.422 -3.364 9.135 1.00 0.00 C ATOM 898 C TRP A 64 6.534 -2.137 9.382 1.00 0.00 C ATOM 899 O TRP A 64 6.165 -1.472 8.417 1.00 0.00 O ATOM 900 CB TRP A 64 6.740 -4.443 8.285 1.00 0.00 C ATOM 901 CG TRP A 64 7.640 -5.498 7.703 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.981 -5.399 7.521 1.00 0.00 C ATOM 903 CD2 TRP A 64 7.266 -6.799 7.149 1.00 0.00 C ATOM 904 NE1 TRP A 64 9.451 -6.536 6.904 1.00 0.00 N ATOM 905 CE2 TRP A 64 8.445 -7.437 6.668 1.00 0.00 C ATOM 906 CE3 TRP A 64 6.048 -7.492 6.963 1.00 0.00 C ATOM 907 CZ2 TRP A 64 8.429 -8.683 6.033 1.00 0.00 C ATOM 908 CZ3 TRP A 64 6.014 -8.731 6.292 1.00 0.00 C ATOM 909 CH2 TRP A 64 7.199 -9.308 5.799 1.00 0.00 C ATOM 0 H TRP A 64 7.185 -4.559 10.801 1.00 0.00 H new ATOM 0 HA TRP A 64 8.272 -2.961 8.584 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.986 -4.936 8.898 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.214 -3.952 7.466 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.588 -4.556 7.816 1.00 0.00 H new ATOM 0 HE1 TRP A 64 10.428 -6.689 6.653 1.00 0.00 H new ATOM 0 HE3 TRP A 64 5.130 -7.066 7.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 9.351 -9.155 5.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 5.072 -9.241 6.155 1.00 0.00 H new ATOM 0 HH2 TRP A 64 7.159 -10.232 5.241 1.00 0.00 H new ATOM 920 N LYS A 65 6.240 -1.751 10.633 1.00 0.00 N ATOM 921 CA LYS A 65 5.605 -0.484 10.940 1.00 0.00 C ATOM 922 C LYS A 65 6.478 0.659 10.388 1.00 0.00 C ATOM 923 O LYS A 65 5.985 1.743 10.076 1.00 0.00 O ATOM 924 CB LYS A 65 5.422 -0.401 12.458 1.00 0.00 C ATOM 925 CG LYS A 65 4.226 -1.177 13.046 1.00 0.00 C ATOM 926 CD LYS A 65 2.856 -0.640 12.632 1.00 0.00 C ATOM 927 CE LYS A 65 1.748 -0.949 13.661 1.00 0.00 C ATOM 928 NZ LYS A 65 1.593 -2.392 13.939 1.00 0.00 N ATOM 0 H LYS A 65 6.442 -2.320 11.455 1.00 0.00 H new ATOM 0 HA LYS A 65 4.624 -0.398 10.473 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.333 -0.766 12.933 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.317 0.649 12.733 1.00 0.00 H new ATOM 0 HG2 LYS A 65 4.301 -2.221 12.740 1.00 0.00 H new ATOM 0 HG3 LYS A 65 4.296 -1.158 14.134 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.923 0.439 12.492 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.580 -1.070 11.669 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.972 -0.429 14.592 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.801 -0.553 13.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.584 -2.643 13.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 2.099 -2.941 13.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.987 -2.609 14.877 1.00 0.00 H new ATOM 942 N SER A 66 7.778 0.404 10.211 1.00 0.00 N ATOM 943 CA SER A 66 8.698 1.263 9.488 1.00 0.00 C ATOM 944 C SER A 66 8.101 1.677 8.133 1.00 0.00 C ATOM 945 O SER A 66 8.126 2.854 7.770 1.00 0.00 O ATOM 946 CB SER A 66 10.001 0.475 9.312 1.00 0.00 C ATOM 947 OG SER A 66 9.689 -0.836 8.864 1.00 0.00 O ATOM 0 H SER A 66 8.225 -0.434 10.582 1.00 0.00 H new ATOM 0 HA SER A 66 8.888 2.185 10.037 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.649 0.975 8.592 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.545 0.431 10.255 1.00 0.00 H new ATOM 0 HG SER A 66 9.869 -1.478 9.582 1.00 0.00 H new ATOM 953 N TYR A 67 7.522 0.730 7.387 1.00 0.00 N ATOM 954 CA TYR A 67 6.864 1.056 6.131 1.00 0.00 C ATOM 955 C TYR A 67 5.658 1.952 6.356 1.00 0.00 C ATOM 956 O TYR A 67 5.380 2.779 5.500 1.00 0.00 O ATOM 957 CB TYR A 67 6.380 -0.174 5.364 1.00 0.00 C ATOM 958 CG TYR A 67 7.463 -0.977 4.673 1.00 0.00 C ATOM 959 CD1 TYR A 67 8.132 -2.010 5.355 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.780 -0.708 3.329 1.00 0.00 C ATOM 961 CE1 TYR A 67 9.119 -2.766 4.697 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.764 -1.466 2.672 1.00 0.00 C ATOM 963 CZ TYR A 67 9.442 -2.489 3.357 1.00 0.00 C ATOM 964 OH TYR A 67 10.394 -3.208 2.700 1.00 0.00 O ATOM 0 H TYR A 67 7.499 -0.259 7.634 1.00 0.00 H new ATOM 0 HA TYR A 67 7.626 1.565 5.541 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.852 -0.829 6.057 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.656 0.147 4.615 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.887 -2.223 6.385 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.266 0.082 2.802 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.629 -3.560 5.222 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.000 -1.262 1.638 1.00 0.00 H new ATOM 0 HH TYR A 67 10.740 -3.910 3.290 1.00 0.00 H new ATOM 974 N ILE A 68 4.900 1.790 7.440 1.00 0.00 N ATOM 975 CA ILE A 68 3.738 2.617 7.689 1.00 0.00 C ATOM 976 C ILE A 68 4.241 4.041 7.895 1.00 0.00 C ATOM 977 O ILE A 68 3.730 4.984 7.292 1.00 0.00 O ATOM 978 CB ILE A 68 2.973 2.037 8.891 1.00 0.00 C ATOM 979 CG1 ILE A 68 2.101 0.845 8.482 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.106 3.090 9.576 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.822 -0.229 7.673 1.00 0.00 C ATOM 0 H ILE A 68 5.078 1.088 8.158 1.00 0.00 H new ATOM 0 HA ILE A 68 3.031 2.633 6.860 1.00 0.00 H new ATOM 0 HB ILE A 68 3.728 1.696 9.599 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.691 0.387 9.382 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.257 1.214 7.899 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.583 2.638 10.419 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.737 3.904 9.934 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.378 3.481 8.865 1.00 0.00 H new ATOM 0 HD11 ILE A 68 2.125 -1.031 7.430 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.208 0.207 6.752 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.649 -0.632 8.258 1.00 0.00 H new ATOM 993 N GLN A 69 5.290 4.186 8.709 1.00 0.00 N ATOM 994 CA GLN A 69 5.958 5.458 8.906 1.00 0.00 C ATOM 995 C GLN A 69 6.400 6.043 7.560 1.00 0.00 C ATOM 996 O GLN A 69 6.187 7.230 7.316 1.00 0.00 O ATOM 997 CB GLN A 69 7.105 5.273 9.911 1.00 0.00 C ATOM 998 CG GLN A 69 7.676 6.595 10.440 1.00 0.00 C ATOM 999 CD GLN A 69 8.896 7.065 9.654 1.00 0.00 C ATOM 1000 OE1 GLN A 69 10.022 6.707 9.978 1.00 0.00 O ATOM 1001 NE2 GLN A 69 8.689 7.877 8.624 1.00 0.00 N ATOM 0 H GLN A 69 5.694 3.419 9.247 1.00 0.00 H new ATOM 0 HA GLN A 69 5.274 6.191 9.334 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.748 4.679 10.752 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.905 4.705 9.436 1.00 0.00 H new ATOM 0 HG2 GLN A 69 6.903 7.363 10.397 1.00 0.00 H new ATOM 0 HG3 GLN A 69 7.948 6.475 11.489 1.00 0.00 H new ATOM 0 HE21 GLN A 69 7.740 8.158 8.379 1.00 0.00 H new ATOM 0 HE22 GLN A 69 9.479 8.220 8.078 1.00 0.00 H new ATOM 1010 N LYS A 70 6.989 5.231 6.678 1.00 0.00 N ATOM 1011 CA LYS A 70 7.466 5.689 5.378 1.00 0.00 C ATOM 1012 C LYS A 70 6.318 6.121 4.465 1.00 0.00 C ATOM 1013 O LYS A 70 6.405 7.151 3.788 1.00 0.00 O ATOM 1014 CB LYS A 70 8.306 4.586 4.714 1.00 0.00 C ATOM 1015 CG LYS A 70 9.031 5.053 3.446 1.00 0.00 C ATOM 1016 CD LYS A 70 10.161 6.062 3.719 1.00 0.00 C ATOM 1017 CE LYS A 70 10.297 7.074 2.571 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.188 8.052 2.552 1.00 0.00 N ATOM 0 H LYS A 70 7.147 4.238 6.849 1.00 0.00 H new ATOM 0 HA LYS A 70 8.090 6.568 5.540 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.041 4.219 5.430 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.657 3.746 4.464 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.446 4.185 2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.307 5.506 2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.961 6.591 4.651 1.00 0.00 H new ATOM 0 HD3 LYS A 70 11.103 5.529 3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.245 7.604 2.667 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.325 6.541 1.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 9.475 8.891 2.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 8.352 7.621 2.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 8.956 8.333 3.526 1.00 0.00 H new ATOM 1032 N ASN A 71 5.274 5.297 4.414 1.00 0.00 N ATOM 1033 CA ASN A 71 4.050 5.559 3.669 1.00 0.00 C ATOM 1034 C ASN A 71 3.372 6.843 4.155 1.00 0.00 C ATOM 1035 O ASN A 71 2.904 7.633 3.340 1.00 0.00 O ATOM 1036 CB ASN A 71 3.100 4.361 3.736 1.00 0.00 C ATOM 1037 CG ASN A 71 3.369 3.269 2.698 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.779 3.253 1.622 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.245 2.323 3.007 1.00 0.00 N ATOM 0 H ASN A 71 5.258 4.403 4.905 1.00 0.00 H new ATOM 0 HA ASN A 71 4.318 5.708 2.623 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.163 3.920 4.731 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.078 4.718 3.610 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.436 1.569 2.347 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.728 2.349 3.905 1.00 0.00 H new ATOM 1046 N ARG A 72 3.332 7.078 5.471 1.00 0.00 N ATOM 1047 CA ARG A 72 2.833 8.304 6.058 1.00 0.00 C ATOM 1048 C ARG A 72 3.658 9.457 5.501 1.00 0.00 C ATOM 1049 O ARG A 72 3.143 10.359 4.836 1.00 0.00 O ATOM 1050 CB ARG A 72 2.991 8.182 7.577 1.00 0.00 C ATOM 1051 CG ARG A 72 2.282 9.286 8.360 1.00 0.00 C ATOM 1052 CD ARG A 72 1.363 8.638 9.386 1.00 0.00 C ATOM 1053 NE ARG A 72 0.236 7.989 8.701 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.486 6.959 9.175 1.00 0.00 C ATOM 1055 NH1 ARG A 72 0.044 6.115 10.063 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -1.735 6.785 8.760 1.00 0.00 N ATOM 0 H ARG A 72 3.654 6.401 6.163 1.00 0.00 H new ATOM 0 HA ARG A 72 1.784 8.484 5.824 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.603 7.215 7.897 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.052 8.197 7.825 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.011 9.926 8.856 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.708 9.920 7.685 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.916 7.904 9.972 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.993 9.390 10.083 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.021 8.353 7.784 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.002 6.250 10.386 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.509 5.335 10.419 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.143 7.431 8.084 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.287 6.005 9.117 1.00 0.00 H new ATOM 1070 N ASP A 73 4.954 9.369 5.799 1.00 0.00 N ATOM 1071 CA ASP A 73 5.982 10.368 5.597 1.00 0.00 C ATOM 1072 C ASP A 73 6.039 10.893 4.176 1.00 0.00 C ATOM 1073 O ASP A 73 6.027 12.114 3.995 1.00 0.00 O ATOM 1074 CB ASP A 73 7.289 9.674 5.979 1.00 0.00 C ATOM 1075 CG ASP A 73 8.534 10.356 5.446 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.795 11.499 5.869 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.178 9.737 4.573 1.00 0.00 O ATOM 0 H ASP A 73 5.335 8.523 6.223 1.00 0.00 H new ATOM 0 HA ASP A 73 5.780 11.251 6.203 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.355 9.621 7.066 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.264 8.649 5.610 1.00 0.00 H new ATOM 1082 N PHE A 74 6.128 9.968 3.215 1.00 0.00 N ATOM 1083 CA PHE A 74 6.312 10.235 1.793 1.00 0.00 C ATOM 1084 C PHE A 74 5.602 11.499 1.315 1.00 0.00 C ATOM 1085 O PHE A 74 6.182 12.294 0.581 1.00 0.00 O ATOM 1086 CB PHE A 74 5.846 9.039 0.966 1.00 0.00 C ATOM 1087 CG PHE A 74 6.944 8.252 0.286 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.656 8.849 -0.771 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.115 6.882 0.555 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.562 8.088 -1.529 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.078 6.144 -0.155 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.826 6.756 -1.173 1.00 0.00 C ATOM 0 H PHE A 74 6.071 8.971 3.421 1.00 0.00 H new ATOM 0 HA PHE A 74 7.380 10.400 1.650 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.288 8.365 1.616 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.152 9.394 0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.506 9.894 -1.000 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.508 6.398 1.306 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.054 8.527 -2.384 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.243 5.104 0.083 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.603 6.204 -1.681 1.00 0.00 H new ATOM 1102 N PHE A 75 4.332 11.632 1.691 1.00 0.00 N ATOM 1103 CA PHE A 75 3.448 12.652 1.156 1.00 0.00 C ATOM 1104 C PHE A 75 3.117 13.719 2.194 1.00 0.00 C ATOM 1105 O PHE A 75 2.375 14.646 1.879 1.00 0.00 O ATOM 1106 CB PHE A 75 2.179 11.978 0.628 1.00 0.00 C ATOM 1107 CG PHE A 75 2.432 10.634 -0.032 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.089 10.581 -1.275 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.203 9.445 0.687 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.510 9.345 -1.795 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.557 8.205 0.135 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.235 8.157 -1.093 1.00 0.00 C ATOM 0 H PHE A 75 3.888 11.027 2.382 1.00 0.00 H new ATOM 0 HA PHE A 75 3.955 13.166 0.339 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.480 11.842 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.698 12.641 -0.091 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.270 11.490 -1.829 1.00 0.00 H new ATOM 0 HD2 PHE A 75 1.753 9.488 1.668 1.00 0.00 H new ATOM 0 HE1 PHE A 75 4.044 9.307 -2.733 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.309 7.290 0.653 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.546 7.206 -1.500 1.00 0.00 H new ATOM 1122 N LYS A 76 3.596 13.586 3.440 1.00 0.00 N ATOM 1123 CA LYS A 76 3.191 14.516 4.488 1.00 0.00 C ATOM 1124 C LYS A 76 3.971 15.831 4.388 1.00 0.00 C ATOM 1125 O LYS A 76 3.427 16.885 4.702 1.00 0.00 O ATOM 1126 CB LYS A 76 3.289 13.856 5.876 1.00 0.00 C ATOM 1127 CG LYS A 76 1.924 13.749 6.587 1.00 0.00 C ATOM 1128 CD LYS A 76 1.176 12.441 6.292 1.00 0.00 C ATOM 1129 CE LYS A 76 0.586 12.295 4.880 1.00 0.00 C ATOM 1130 NZ LYS A 76 0.465 10.876 4.499 1.00 0.00 N ATOM 0 H LYS A 76 4.248 12.860 3.736 1.00 0.00 H new ATOM 0 HA LYS A 76 2.142 14.773 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.717 12.859 5.769 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.974 14.432 6.499 1.00 0.00 H new ATOM 0 HG2 LYS A 76 2.077 13.835 7.663 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.300 14.590 6.285 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.860 11.610 6.464 1.00 0.00 H new ATOM 0 HD3 LYS A 76 0.365 12.341 7.013 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.394 12.770 4.841 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.220 12.815 4.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 0.311 10.804 3.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.338 10.372 4.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -0.340 10.449 5.001 1.00 0.00 H new ATOM 1144 N LYS A 77 5.238 15.773 3.969 1.00 0.00 N ATOM 1145 CA LYS A 77 6.093 16.900 3.698 1.00 0.00 C ATOM 1146 C LYS A 77 7.262 16.364 2.878 1.00 0.00 C ATOM 1147 O LYS A 77 7.946 17.177 2.225 1.00 0.00 O ATOM 1148 CB LYS A 77 6.567 17.546 5.003 1.00 0.00 C ATOM 1149 CG LYS A 77 7.632 16.788 5.815 1.00 0.00 C ATOM 1150 CD LYS A 77 7.076 15.586 6.597 1.00 0.00 C ATOM 1151 CE LYS A 77 7.954 14.338 6.439 1.00 0.00 C ATOM 1152 NZ LYS A 77 7.892 13.744 5.087 1.00 0.00 N ATOM 1153 OXT LYS A 77 7.481 15.134 2.987 1.00 0.00 O ATOM 0 H LYS A 77 5.708 14.882 3.805 1.00 0.00 H new ATOM 0 HA LYS A 77 5.565 17.679 3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 77 6.962 18.534 4.767 1.00 0.00 H new ATOM 0 HB3 LYS A 77 5.697 17.695 5.642 1.00 0.00 H new ATOM 0 HG2 LYS A 77 8.412 16.440 5.138 1.00 0.00 H new ATOM 0 HG3 LYS A 77 8.102 17.479 6.515 1.00 0.00 H new ATOM 0 HD2 LYS A 77 7.001 15.845 7.653 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.066 15.365 6.251 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.988 14.599 6.666 1.00 0.00 H new ATOM 0 HE3 LYS A 77 7.646 13.591 7.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.616 13.003 5.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 6.951 13.328 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.065 14.482 4.375 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.317 -4.636 -3.891 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.580 -5.076 -6.345 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.373 -3.425 -5.037 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.211 -5.920 -4.418 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.197 -6.636 -4.987 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.442 -3.271 -5.699 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.319 -4.196 -3.111 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.615 -5.161 -6.206 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.583 3.562 -2.222 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.456 2.715 0.228 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.247 1.885 -1.269 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.843 1.123 -1.602 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.726 2.920 -1.083 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -9.012 3.952 -0.540 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.274 1.697 -3.115 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -7.845 0.568 0.134 1.00 0.00 S