USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 557 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 1 ALA N :NH3+ -179:sc= 2.11 (180deg=1) USER MOD Set 1.2: A 56 HIS : no HE2:sc= -0.536 K(o=1.6,f=-13!) USER MOD Set 2.1: A 33 TYR OH : rot 24:sc= 2.27 USER MOD Set 2.2: A 70 LYS NZ :NH3+ -176:sc= 2.65 (180deg=1.07) USER MOD Single : A 2 TYR OH : rot 164:sc= 1.21 USER MOD Single : A 5 THR OG1 : rot -72:sc= 1.13 USER MOD Single : A 11 THR OG1 : rot 128:sc= 0.0465 USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= 2 (180deg=-0.203!) USER MOD Single : A 15 SER OG : rot 75:sc= 1.23 USER MOD Single : A 24 CYS SG : rot 170:sc= -0.158 USER MOD Single : A 26 HIS : no HE2:sc= -3.96! C(o=-4!,f=-5.4!) USER MOD Single : A 31 GLN : amide:sc= -0.788 K(o=-0.79,f=0.23) USER MOD Single : A 32 TYR OH : rot 23:sc= 1.22 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 75:sc= 1.05 USER MOD Single : A 65 LYS NZ :NH3+ -161:sc= 3.44 (180deg=2.5) USER MOD Single : A 66 SER OG : rot 93:sc= 1.19 USER MOD Single : A 67 TYR OH : rot -132:sc= 1.26 USER MOD Single : A 69 GLN : amide:sc= 0.252 X(o=0.25,f=0) USER MOD Single : A 71 ASN : amide:sc= -1.94! C(o=-1.9!,f=-4.4!) USER MOD Single : A 76 LYS NZ :NH3+ -156:sc= 1.58 (180deg=0.00288!) USER MOD Single : A 77 LYS NZ :NH3+ -138:sc= -0.693! (180deg=-1.85!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.953 -4.350 8.990 1.00 0.00 N ATOM 2 CA ALA A 1 -1.137 -3.427 8.188 1.00 0.00 C ATOM 3 C ALA A 1 -1.915 -2.968 6.964 1.00 0.00 C ATOM 4 O ALA A 1 -2.821 -3.666 6.506 1.00 0.00 O ATOM 5 CB ALA A 1 0.193 -4.052 7.814 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.418 -4.644 9.832 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.829 -3.873 9.285 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.190 -5.188 8.421 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.911 -2.547 8.791 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.773 -3.345 7.221 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.744 -4.304 8.720 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.019 -4.957 7.231 1.00 0.00 H new ATOM 12 N TYR A 2 -1.579 -1.782 6.455 1.00 0.00 N ATOM 13 CA TYR A 2 -2.250 -1.172 5.321 1.00 0.00 C ATOM 14 C TYR A 2 -1.404 -1.363 4.073 1.00 0.00 C ATOM 15 O TYR A 2 -0.202 -1.111 4.096 1.00 0.00 O ATOM 16 CB TYR A 2 -2.565 0.293 5.619 1.00 0.00 C ATOM 17 CG TYR A 2 -3.996 0.498 6.066 1.00 0.00 C ATOM 18 CD1 TYR A 2 -4.350 0.393 7.423 1.00 0.00 C ATOM 19 CD2 TYR A 2 -4.992 0.733 5.102 1.00 0.00 C ATOM 20 CE1 TYR A 2 -5.680 0.622 7.821 1.00 0.00 C ATOM 21 CE2 TYR A 2 -6.314 0.978 5.500 1.00 0.00 C ATOM 22 CZ TYR A 2 -6.646 0.976 6.864 1.00 0.00 C ATOM 23 OH TYR A 2 -7.891 1.360 7.261 1.00 0.00 O ATOM 0 H TYR A 2 -0.819 -1.214 6.830 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.208 -1.659 5.138 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.890 0.656 6.394 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.377 0.891 4.727 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.602 0.137 8.159 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.738 0.725 4.052 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -5.958 0.526 8.860 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.076 1.168 4.758 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.347 1.809 6.519 1.00 0.00 H new ATOM 33 N VAL A 3 -2.030 -1.890 3.019 1.00 0.00 N ATOM 34 CA VAL A 3 -1.353 -2.441 1.854 1.00 0.00 C ATOM 35 C VAL A 3 -2.001 -1.925 0.581 1.00 0.00 C ATOM 36 O VAL A 3 -3.141 -1.469 0.563 1.00 0.00 O ATOM 37 CB VAL A 3 -1.380 -3.975 1.919 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.351 -4.597 0.968 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.048 -4.458 3.330 1.00 0.00 C ATOM 0 H VAL A 3 -3.047 -1.945 2.955 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.312 -2.119 1.849 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.385 -4.282 1.630 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.398 -5.684 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.570 -4.292 -0.055 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.648 -4.258 1.241 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.072 -5.547 3.357 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.053 -4.110 3.609 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.781 -4.062 4.032 1.00 0.00 H new ATOM 49 N ILE A 4 -1.234 -1.985 -0.498 1.00 0.00 N ATOM 50 CA ILE A 4 -1.658 -1.542 -1.802 1.00 0.00 C ATOM 51 C ILE A 4 -2.826 -2.392 -2.315 1.00 0.00 C ATOM 52 O ILE A 4 -2.985 -3.542 -1.906 1.00 0.00 O ATOM 53 CB ILE A 4 -0.420 -1.638 -2.727 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.351 -0.465 -3.712 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.370 -2.961 -3.483 1.00 0.00 C ATOM 56 CD1 ILE A 4 0.044 0.841 -3.019 1.00 0.00 C ATOM 0 H ILE A 4 -0.282 -2.352 -0.483 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.026 -0.517 -1.772 1.00 0.00 H new ATOM 0 HB ILE A 4 0.451 -1.589 -2.074 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.371 -0.692 -4.497 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.320 -0.340 -4.196 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.515 -2.983 -4.119 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.326 -3.785 -2.771 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.263 -3.061 -4.100 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.081 1.646 -3.753 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.692 1.083 -2.252 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.025 0.726 -2.557 1.00 0.00 H new ATOM 68 N THR A 5 -3.585 -1.864 -3.276 1.00 0.00 N ATOM 69 CA THR A 5 -4.380 -2.684 -4.169 1.00 0.00 C ATOM 70 C THR A 5 -4.282 -2.128 -5.588 1.00 0.00 C ATOM 71 O THR A 5 -3.777 -1.023 -5.807 1.00 0.00 O ATOM 72 CB THR A 5 -5.847 -2.760 -3.721 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.445 -1.488 -3.660 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.032 -3.470 -2.385 1.00 0.00 C ATOM 0 H THR A 5 -3.661 -0.862 -3.451 1.00 0.00 H new ATOM 0 HA THR A 5 -3.985 -3.699 -4.144 1.00 0.00 H new ATOM 0 HB THR A 5 -6.345 -3.355 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.089 -0.996 -2.891 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.091 -3.489 -2.127 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.658 -4.491 -2.461 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.479 -2.938 -1.611 1.00 0.00 H new ATOM 82 N GLU A 6 -4.810 -2.924 -6.521 1.00 0.00 N ATOM 83 CA GLU A 6 -5.089 -2.620 -7.913 1.00 0.00 C ATOM 84 C GLU A 6 -5.146 -1.116 -8.258 1.00 0.00 C ATOM 85 O GLU A 6 -4.290 -0.662 -9.012 1.00 0.00 O ATOM 86 CB GLU A 6 -6.326 -3.424 -8.309 1.00 0.00 C ATOM 87 CG GLU A 6 -6.759 -3.304 -9.773 1.00 0.00 C ATOM 88 CD GLU A 6 -5.930 -4.170 -10.717 1.00 0.00 C ATOM 89 OE1 GLU A 6 -5.021 -4.875 -10.221 1.00 0.00 O ATOM 90 OE2 GLU A 6 -6.224 -4.112 -11.928 1.00 0.00 O ATOM 0 H GLU A 6 -5.074 -3.882 -6.293 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.243 -2.928 -8.528 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.138 -4.475 -8.090 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.157 -3.111 -7.677 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.808 -3.586 -9.859 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.682 -2.262 -10.084 1.00 0.00 H new ATOM 97 N PRO A 7 -6.109 -0.319 -7.755 1.00 0.00 N ATOM 98 CA PRO A 7 -6.324 1.050 -8.217 1.00 0.00 C ATOM 99 C PRO A 7 -5.103 1.983 -8.220 1.00 0.00 C ATOM 100 O PRO A 7 -5.081 2.929 -9.007 1.00 0.00 O ATOM 101 CB PRO A 7 -7.486 1.617 -7.388 1.00 0.00 C ATOM 102 CG PRO A 7 -7.701 0.602 -6.265 1.00 0.00 C ATOM 103 CD PRO A 7 -7.199 -0.702 -6.871 1.00 0.00 C ATOM 0 HA PRO A 7 -6.555 1.001 -9.281 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.243 2.602 -6.989 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.385 1.732 -7.994 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.143 0.870 -5.368 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.751 0.535 -5.979 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.855 -1.389 -6.097 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.991 -1.211 -7.420 1.00 0.00 H new ATOM 111 N CYS A 8 -4.089 1.762 -7.373 1.00 0.00 N ATOM 112 CA CYS A 8 -2.888 2.596 -7.421 1.00 0.00 C ATOM 113 C CYS A 8 -2.123 2.386 -8.742 1.00 0.00 C ATOM 114 O CYS A 8 -1.490 3.318 -9.234 1.00 0.00 O ATOM 115 CB CYS A 8 -2.022 2.342 -6.210 1.00 0.00 C ATOM 116 SG CYS A 8 -0.393 3.152 -6.234 1.00 0.00 S ATOM 0 H CYS A 8 -4.077 1.030 -6.663 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.186 3.644 -7.394 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.561 2.674 -5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.873 1.267 -6.109 1.00 0.00 H new ATOM 121 N ILE A 9 -2.185 1.185 -9.338 1.00 0.00 N ATOM 122 CA ILE A 9 -1.425 0.815 -10.529 1.00 0.00 C ATOM 123 C ILE A 9 -1.482 1.921 -11.583 1.00 0.00 C ATOM 124 O ILE A 9 -2.558 2.378 -11.965 1.00 0.00 O ATOM 125 CB ILE A 9 -1.858 -0.555 -11.067 1.00 0.00 C ATOM 126 CG1 ILE A 9 -1.479 -1.614 -10.023 1.00 0.00 C ATOM 127 CG2 ILE A 9 -1.155 -0.873 -12.398 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.040 -2.992 -10.335 1.00 0.00 C ATOM 0 H ILE A 9 -2.780 0.432 -8.993 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.377 0.710 -10.249 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.933 -0.551 -11.248 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.393 -1.678 -9.958 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.839 -1.295 -9.045 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.480 -1.850 -12.757 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.410 -0.112 -13.135 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.076 -0.883 -12.246 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.735 -3.693 -9.558 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.128 -2.942 -10.372 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.659 -3.330 -11.299 1.00 0.00 H new ATOM 140 N GLY A 10 -0.312 2.396 -12.004 1.00 0.00 N ATOM 141 CA GLY A 10 -0.163 3.449 -12.997 1.00 0.00 C ATOM 142 C GLY A 10 -0.345 4.846 -12.402 1.00 0.00 C ATOM 143 O GLY A 10 0.288 5.800 -12.859 1.00 0.00 O ATOM 0 H GLY A 10 0.580 2.048 -11.653 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.825 3.377 -13.452 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.892 3.299 -13.793 1.00 0.00 H new ATOM 147 N THR A 11 -1.193 4.989 -11.381 1.00 0.00 N ATOM 148 CA THR A 11 -1.498 6.250 -10.726 1.00 0.00 C ATOM 149 C THR A 11 -0.324 6.661 -9.828 1.00 0.00 C ATOM 150 O THR A 11 -0.402 6.639 -8.602 1.00 0.00 O ATOM 151 CB THR A 11 -2.819 6.122 -9.947 1.00 0.00 C ATOM 152 OG1 THR A 11 -3.775 5.394 -10.700 1.00 0.00 O ATOM 153 CG2 THR A 11 -3.396 7.513 -9.667 1.00 0.00 C ATOM 0 H THR A 11 -1.700 4.200 -10.979 1.00 0.00 H new ATOM 0 HA THR A 11 -1.633 7.039 -11.466 1.00 0.00 H new ATOM 0 HB THR A 11 -2.609 5.600 -9.014 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.137 4.666 -10.153 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.331 7.415 -9.115 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.685 8.090 -9.076 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.584 8.026 -10.610 1.00 0.00 H new ATOM 161 N LYS A 12 0.790 7.038 -10.454 1.00 0.00 N ATOM 162 CA LYS A 12 2.014 7.408 -9.764 1.00 0.00 C ATOM 163 C LYS A 12 1.878 8.794 -9.133 1.00 0.00 C ATOM 164 O LYS A 12 2.391 9.774 -9.672 1.00 0.00 O ATOM 165 CB LYS A 12 3.180 7.351 -10.756 1.00 0.00 C ATOM 166 CG LYS A 12 3.356 5.934 -11.323 1.00 0.00 C ATOM 167 CD LYS A 12 4.718 5.335 -10.960 1.00 0.00 C ATOM 168 CE LYS A 12 4.853 5.147 -9.441 1.00 0.00 C ATOM 169 NZ LYS A 12 5.972 4.255 -9.099 1.00 0.00 N ATOM 0 H LYS A 12 0.863 7.094 -11.470 1.00 0.00 H new ATOM 0 HA LYS A 12 2.208 6.706 -8.953 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.002 8.053 -11.571 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.099 7.664 -10.260 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.564 5.290 -10.941 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.250 5.962 -12.407 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.841 4.375 -11.461 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.513 5.987 -11.321 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.003 6.117 -8.966 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.926 4.737 -9.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.837 3.882 -8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.006 3.465 -9.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.865 4.786 -9.142 1.00 0.00 H new ATOM 183 N ASP A 13 1.201 8.864 -7.986 1.00 0.00 N ATOM 184 CA ASP A 13 1.183 10.055 -7.148 1.00 0.00 C ATOM 185 C ASP A 13 2.419 10.027 -6.229 1.00 0.00 C ATOM 186 O ASP A 13 3.405 9.346 -6.521 1.00 0.00 O ATOM 187 CB ASP A 13 -0.163 10.112 -6.405 1.00 0.00 C ATOM 188 CG ASP A 13 -0.498 11.504 -5.891 1.00 0.00 C ATOM 189 OD1 ASP A 13 -0.050 11.806 -4.761 1.00 0.00 O ATOM 190 OD2 ASP A 13 -1.155 12.257 -6.637 1.00 0.00 O ATOM 0 H ASP A 13 0.649 8.091 -7.614 1.00 0.00 H new ATOM 0 HA ASP A 13 1.252 10.975 -7.728 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.956 9.777 -7.074 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.139 9.417 -5.566 1.00 0.00 H new ATOM 195 N ALA A 14 2.382 10.776 -5.128 1.00 0.00 N ATOM 196 CA ALA A 14 3.410 10.859 -4.101 1.00 0.00 C ATOM 197 C ALA A 14 2.804 11.061 -2.703 1.00 0.00 C ATOM 198 O ALA A 14 3.540 11.091 -1.720 1.00 0.00 O ATOM 199 CB ALA A 14 4.346 12.024 -4.435 1.00 0.00 C ATOM 0 H ALA A 14 1.584 11.376 -4.920 1.00 0.00 H new ATOM 0 HA ALA A 14 3.961 9.919 -4.085 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.122 12.098 -3.673 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.808 11.852 -5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.776 12.952 -4.463 1.00 0.00 H new ATOM 205 N SER A 15 1.483 11.233 -2.583 1.00 0.00 N ATOM 206 CA SER A 15 0.861 11.597 -1.321 1.00 0.00 C ATOM 207 C SER A 15 1.164 10.594 -0.205 1.00 0.00 C ATOM 208 O SER A 15 1.419 11.001 0.926 1.00 0.00 O ATOM 209 CB SER A 15 -0.647 11.751 -1.519 1.00 0.00 C ATOM 210 OG SER A 15 -0.913 12.776 -2.460 1.00 0.00 O ATOM 0 H SER A 15 0.826 11.123 -3.356 1.00 0.00 H new ATOM 0 HA SER A 15 1.287 12.549 -1.003 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.074 10.810 -1.865 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.124 11.987 -0.568 1.00 0.00 H new ATOM 0 HG SER A 15 -0.705 12.454 -3.362 1.00 0.00 H new ATOM 216 N CYS A 16 1.119 9.293 -0.500 1.00 0.00 N ATOM 217 CA CYS A 16 1.343 8.265 0.505 1.00 0.00 C ATOM 218 C CYS A 16 2.824 8.208 0.923 1.00 0.00 C ATOM 219 O CYS A 16 3.128 8.275 2.116 1.00 0.00 O ATOM 220 CB CYS A 16 0.769 6.937 0.057 1.00 0.00 C ATOM 221 SG CYS A 16 1.547 6.126 -1.375 1.00 0.00 S ATOM 0 H CYS A 16 0.928 8.930 -1.434 1.00 0.00 H new ATOM 0 HA CYS A 16 0.799 8.528 1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.816 6.248 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.286 7.087 -0.173 1.00 0.00 H new ATOM 226 N VAL A 17 3.747 8.105 -0.042 1.00 0.00 N ATOM 227 CA VAL A 17 5.150 7.771 0.217 1.00 0.00 C ATOM 228 C VAL A 17 5.786 8.603 1.337 1.00 0.00 C ATOM 229 O VAL A 17 6.456 8.053 2.209 1.00 0.00 O ATOM 230 CB VAL A 17 5.991 7.732 -1.078 1.00 0.00 C ATOM 231 CG1 VAL A 17 6.144 9.090 -1.767 1.00 0.00 C ATOM 232 CG2 VAL A 17 7.395 7.174 -0.813 1.00 0.00 C ATOM 0 H VAL A 17 3.538 8.252 -1.029 1.00 0.00 H new ATOM 0 HA VAL A 17 5.148 6.753 0.606 1.00 0.00 H new ATOM 0 HB VAL A 17 5.430 7.078 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.747 8.975 -2.667 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.160 9.474 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.633 9.789 -1.089 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.962 7.159 -1.744 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.906 7.805 -0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.316 6.160 -0.420 1.00 0.00 H new ATOM 242 N GLU A 18 5.583 9.922 1.329 1.00 0.00 N ATOM 243 CA GLU A 18 6.255 10.813 2.265 1.00 0.00 C ATOM 244 C GLU A 18 5.868 10.558 3.726 1.00 0.00 C ATOM 245 O GLU A 18 6.623 10.924 4.626 1.00 0.00 O ATOM 246 CB GLU A 18 5.965 12.273 1.896 1.00 0.00 C ATOM 247 CG GLU A 18 6.484 12.635 0.500 1.00 0.00 C ATOM 248 CD GLU A 18 6.408 14.136 0.241 1.00 0.00 C ATOM 249 OE1 GLU A 18 5.472 14.766 0.779 1.00 0.00 O ATOM 250 OE2 GLU A 18 7.302 14.632 -0.478 1.00 0.00 O ATOM 0 H GLU A 18 4.954 10.395 0.679 1.00 0.00 H new ATOM 0 HA GLU A 18 7.322 10.607 2.182 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.890 12.449 1.938 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.425 12.930 2.634 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.516 12.300 0.397 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.901 12.106 -0.254 1.00 0.00 H new ATOM 257 N VAL A 19 4.676 10.013 3.989 1.00 0.00 N ATOM 258 CA VAL A 19 4.085 10.134 5.317 1.00 0.00 C ATOM 259 C VAL A 19 4.579 9.069 6.299 1.00 0.00 C ATOM 260 O VAL A 19 4.426 9.244 7.506 1.00 0.00 O ATOM 261 CB VAL A 19 2.548 10.181 5.230 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.113 11.230 4.197 1.00 0.00 C ATOM 263 CG2 VAL A 19 1.894 8.823 4.925 1.00 0.00 C ATOM 0 H VAL A 19 4.115 9.495 3.313 1.00 0.00 H new ATOM 0 HA VAL A 19 4.427 11.083 5.730 1.00 0.00 H new ATOM 0 HB VAL A 19 2.196 10.462 6.223 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.025 11.257 4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.485 12.210 4.495 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.520 10.969 3.220 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.811 8.942 4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.258 8.451 3.967 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.149 8.112 5.711 1.00 0.00 H new ATOM 273 N CYS A 20 5.100 7.942 5.804 1.00 0.00 N ATOM 274 CA CYS A 20 5.212 6.738 6.616 1.00 0.00 C ATOM 275 C CYS A 20 6.252 6.869 7.734 1.00 0.00 C ATOM 276 O CYS A 20 7.444 6.980 7.447 1.00 0.00 O ATOM 277 CB CYS A 20 5.433 5.540 5.740 1.00 0.00 C ATOM 278 SG CYS A 20 5.551 3.925 6.553 1.00 0.00 S ATOM 0 H CYS A 20 5.447 7.844 4.850 1.00 0.00 H new ATOM 0 HA CYS A 20 4.265 6.594 7.137 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.618 5.495 5.018 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.351 5.701 5.174 1.00 0.00 H new ATOM 283 N PRO A 21 5.828 6.809 9.012 1.00 0.00 N ATOM 284 CA PRO A 21 6.722 6.890 10.160 1.00 0.00 C ATOM 285 C PRO A 21 7.865 5.874 10.134 1.00 0.00 C ATOM 286 O PRO A 21 8.846 6.057 10.849 1.00 0.00 O ATOM 287 CB PRO A 21 5.845 6.643 11.391 1.00 0.00 C ATOM 288 CG PRO A 21 4.456 7.079 10.940 1.00 0.00 C ATOM 289 CD PRO A 21 4.448 6.681 9.469 1.00 0.00 C ATOM 0 HA PRO A 21 7.208 7.866 10.161 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.858 5.594 11.688 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.187 7.222 12.249 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.670 6.574 11.501 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.304 8.150 11.072 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.088 5.660 9.343 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.785 7.326 8.893 1.00 0.00 H new ATOM 297 N VAL A 22 7.705 4.782 9.378 1.00 0.00 N ATOM 298 CA VAL A 22 8.673 3.702 9.292 1.00 0.00 C ATOM 299 C VAL A 22 9.105 3.491 7.833 1.00 0.00 C ATOM 300 O VAL A 22 9.513 2.390 7.465 1.00 0.00 O ATOM 301 CB VAL A 22 8.055 2.466 9.976 1.00 0.00 C ATOM 302 CG1 VAL A 22 6.880 1.880 9.179 1.00 0.00 C ATOM 303 CG2 VAL A 22 9.095 1.398 10.334 1.00 0.00 C ATOM 0 H VAL A 22 6.879 4.629 8.800 1.00 0.00 H new ATOM 0 HA VAL A 22 9.599 3.932 9.819 1.00 0.00 H new ATOM 0 HB VAL A 22 7.648 2.825 10.921 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.481 1.012 9.704 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.098 2.633 9.077 1.00 0.00 H new ATOM 0 HG13 VAL A 22 7.225 1.579 8.190 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.599 0.553 10.812 1.00 0.00 H new ATOM 0 HG22 VAL A 22 9.595 1.059 9.427 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.831 1.821 11.018 1.00 0.00 H new ATOM 313 N ASP A 23 9.008 4.535 6.998 1.00 0.00 N ATOM 314 CA ASP A 23 9.633 4.650 5.679 1.00 0.00 C ATOM 315 C ASP A 23 8.967 3.801 4.589 1.00 0.00 C ATOM 316 O ASP A 23 8.870 4.245 3.447 1.00 0.00 O ATOM 317 CB ASP A 23 11.150 4.368 5.718 1.00 0.00 C ATOM 318 CG ASP A 23 11.975 5.352 6.543 1.00 0.00 C ATOM 319 OD1 ASP A 23 11.458 5.848 7.567 1.00 0.00 O ATOM 320 OD2 ASP A 23 13.139 5.571 6.142 1.00 0.00 O ATOM 0 H ASP A 23 8.463 5.363 7.240 1.00 0.00 H new ATOM 0 HA ASP A 23 9.477 5.693 5.403 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.306 3.365 6.116 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.529 4.368 4.696 1.00 0.00 H new ATOM 325 N CYS A 24 8.593 2.554 4.889 1.00 0.00 N ATOM 326 CA CYS A 24 8.342 1.525 3.888 1.00 0.00 C ATOM 327 C CYS A 24 7.010 1.685 3.144 1.00 0.00 C ATOM 328 O CYS A 24 6.116 0.848 3.258 1.00 0.00 O ATOM 329 CB CYS A 24 8.490 0.131 4.504 1.00 0.00 C ATOM 330 SG CYS A 24 8.543 -1.074 3.157 1.00 0.00 S ATOM 0 H CYS A 24 8.456 2.231 5.847 1.00 0.00 H new ATOM 0 HA CYS A 24 9.104 1.652 3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.399 0.074 5.102 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.655 -0.081 5.172 1.00 0.00 H new ATOM 0 HG CYS A 24 8.881 -2.237 3.629 1.00 0.00 H new ATOM 336 N ILE A 25 6.925 2.710 2.297 1.00 0.00 N ATOM 337 CA ILE A 25 6.289 2.606 0.995 1.00 0.00 C ATOM 338 C ILE A 25 7.459 2.653 0.016 1.00 0.00 C ATOM 339 O ILE A 25 8.094 3.697 -0.119 1.00 0.00 O ATOM 340 CB ILE A 25 5.316 3.774 0.746 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.102 3.709 1.684 1.00 0.00 C ATOM 342 CG2 ILE A 25 4.812 3.795 -0.704 1.00 0.00 C ATOM 343 CD1 ILE A 25 4.186 4.784 2.746 1.00 0.00 C ATOM 0 H ILE A 25 7.298 3.637 2.500 1.00 0.00 H new ATOM 0 HA ILE A 25 5.688 1.702 0.897 1.00 0.00 H new ATOM 0 HB ILE A 25 5.880 4.685 0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.185 3.831 1.108 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.054 2.728 2.156 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.128 4.633 -0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.659 3.904 -1.382 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.291 2.863 -0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.316 4.719 3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.093 4.644 3.335 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.210 5.764 2.270 1.00 0.00 H new ATOM 355 N HIS A 26 7.798 1.530 -0.616 1.00 0.00 N ATOM 356 CA HIS A 26 8.879 1.446 -1.573 1.00 0.00 C ATOM 357 C HIS A 26 8.297 1.325 -2.975 1.00 0.00 C ATOM 358 O HIS A 26 7.093 1.159 -3.122 1.00 0.00 O ATOM 359 CB HIS A 26 9.744 0.246 -1.203 1.00 0.00 C ATOM 360 CG HIS A 26 9.368 -1.046 -1.879 1.00 0.00 C ATOM 361 ND1 HIS A 26 10.105 -1.688 -2.849 1.00 0.00 N ATOM 362 CD2 HIS A 26 8.262 -1.809 -1.624 1.00 0.00 C ATOM 363 CE1 HIS A 26 9.470 -2.831 -3.151 1.00 0.00 C ATOM 364 NE2 HIS A 26 8.355 -2.955 -2.418 1.00 0.00 N ATOM 0 H HIS A 26 7.316 0.643 -0.469 1.00 0.00 H new ATOM 0 HA HIS A 26 9.501 2.341 -1.555 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.781 0.477 -1.446 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.694 0.101 -0.124 1.00 0.00 H new ATOM 0 HD1 HIS A 26 10.976 -1.355 -3.263 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.464 -1.570 -0.936 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.810 -3.550 -3.882 1.00 0.00 H new ATOM 372 N GLU A 27 9.137 1.348 -4.007 1.00 0.00 N ATOM 373 CA GLU A 27 8.683 1.195 -5.376 1.00 0.00 C ATOM 374 C GLU A 27 8.819 -0.253 -5.822 1.00 0.00 C ATOM 375 O GLU A 27 9.842 -0.879 -5.540 1.00 0.00 O ATOM 376 CB GLU A 27 9.505 2.080 -6.312 1.00 0.00 C ATOM 377 CG GLU A 27 9.210 3.578 -6.185 1.00 0.00 C ATOM 378 CD GLU A 27 8.044 3.952 -7.084 1.00 0.00 C ATOM 379 OE1 GLU A 27 6.962 3.346 -6.931 1.00 0.00 O ATOM 380 OE2 GLU A 27 8.223 4.780 -8.004 1.00 0.00 O ATOM 0 H GLU A 27 10.145 1.473 -3.913 1.00 0.00 H new ATOM 0 HA GLU A 27 7.635 1.493 -5.419 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.564 1.912 -6.115 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.320 1.771 -7.341 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.976 3.825 -5.149 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.092 4.156 -6.459 1.00 0.00 H new ATOM 387 N GLY A 28 7.824 -0.761 -6.555 1.00 0.00 N ATOM 388 CA GLY A 28 7.969 -2.006 -7.300 1.00 0.00 C ATOM 389 C GLY A 28 8.083 -1.721 -8.793 1.00 0.00 C ATOM 390 O GLY A 28 8.773 -0.787 -9.193 1.00 0.00 O ATOM 0 H GLY A 28 6.907 -0.324 -6.646 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.854 -2.542 -6.957 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.112 -2.652 -7.111 1.00 0.00 H new ATOM 394 N GLU A 29 7.426 -2.544 -9.615 1.00 0.00 N ATOM 395 CA GLU A 29 7.546 -2.530 -11.055 1.00 0.00 C ATOM 396 C GLU A 29 7.023 -1.213 -11.626 1.00 0.00 C ATOM 397 O GLU A 29 7.775 -0.423 -12.191 1.00 0.00 O ATOM 398 CB GLU A 29 6.765 -3.729 -11.617 1.00 0.00 C ATOM 399 CG GLU A 29 7.254 -5.080 -11.070 1.00 0.00 C ATOM 400 CD GLU A 29 6.490 -5.559 -9.843 1.00 0.00 C ATOM 401 OE1 GLU A 29 5.904 -4.715 -9.127 1.00 0.00 O ATOM 402 OE2 GLU A 29 6.482 -6.783 -9.597 1.00 0.00 O ATOM 0 H GLU A 29 6.779 -3.256 -9.275 1.00 0.00 H new ATOM 0 HA GLU A 29 8.594 -2.611 -11.344 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.708 -3.609 -11.380 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.849 -3.732 -12.704 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.170 -5.831 -11.855 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.312 -4.999 -10.819 1.00 0.00 H new ATOM 409 N ASP A 30 5.712 -1.016 -11.493 1.00 0.00 N ATOM 410 CA ASP A 30 5.011 0.179 -11.905 1.00 0.00 C ATOM 411 C ASP A 30 4.754 1.022 -10.660 1.00 0.00 C ATOM 412 O ASP A 30 5.357 2.077 -10.473 1.00 0.00 O ATOM 413 CB ASP A 30 3.709 -0.244 -12.593 1.00 0.00 C ATOM 414 CG ASP A 30 2.770 0.940 -12.708 1.00 0.00 C ATOM 415 OD1 ASP A 30 2.931 1.726 -13.663 1.00 0.00 O ATOM 416 OD2 ASP A 30 1.931 1.047 -11.791 1.00 0.00 O ATOM 0 H ASP A 30 5.095 -1.715 -11.079 1.00 0.00 H new ATOM 0 HA ASP A 30 5.589 0.775 -12.612 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.926 -0.643 -13.584 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.232 -1.042 -12.025 1.00 0.00 H new ATOM 421 N GLN A 31 3.859 0.536 -9.804 1.00 0.00 N ATOM 422 CA GLN A 31 3.371 1.256 -8.639 1.00 0.00 C ATOM 423 C GLN A 31 4.306 1.077 -7.448 1.00 0.00 C ATOM 424 O GLN A 31 5.270 0.306 -7.485 1.00 0.00 O ATOM 425 CB GLN A 31 1.942 0.808 -8.288 1.00 0.00 C ATOM 426 CG GLN A 31 1.820 -0.722 -8.271 1.00 0.00 C ATOM 427 CD GLN A 31 0.713 -1.275 -7.374 1.00 0.00 C ATOM 428 OE1 GLN A 31 0.785 -2.419 -6.934 1.00 0.00 O ATOM 429 NE2 GLN A 31 -0.328 -0.494 -7.106 1.00 0.00 N ATOM 0 H GLN A 31 3.446 -0.391 -9.907 1.00 0.00 H new ATOM 0 HA GLN A 31 3.348 2.318 -8.883 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.664 1.207 -7.313 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.241 1.222 -9.013 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.647 -1.068 -9.290 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.772 -1.143 -7.948 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.365 0.453 -7.483 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.090 -0.842 -6.523 1.00 0.00 H new ATOM 438 N TYR A 32 3.967 1.777 -6.366 1.00 0.00 N ATOM 439 CA TYR A 32 4.604 1.566 -5.090 1.00 0.00 C ATOM 440 C TYR A 32 3.953 0.385 -4.378 1.00 0.00 C ATOM 441 O TYR A 32 2.832 -0.008 -4.693 1.00 0.00 O ATOM 442 CB TYR A 32 4.530 2.820 -4.211 1.00 0.00 C ATOM 443 CG TYR A 32 4.949 4.139 -4.829 1.00 0.00 C ATOM 444 CD1 TYR A 32 4.056 4.840 -5.661 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.145 4.758 -4.416 1.00 0.00 C ATOM 446 CE1 TYR A 32 4.354 6.149 -6.074 1.00 0.00 C ATOM 447 CE2 TYR A 32 6.442 6.068 -4.831 1.00 0.00 C ATOM 448 CZ TYR A 32 5.531 6.774 -5.633 1.00 0.00 C ATOM 449 OH TYR A 32 5.771 8.079 -5.943 1.00 0.00 O ATOM 0 H TYR A 32 3.247 2.499 -6.360 1.00 0.00 H new ATOM 0 HA TYR A 32 5.657 1.348 -5.268 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.503 2.925 -3.862 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.150 2.650 -3.331 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.139 4.370 -5.983 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.835 4.225 -3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.677 6.675 -6.731 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.371 6.531 -4.533 1.00 0.00 H new ATOM 0 HH TYR A 32 4.923 8.531 -6.134 1.00 0.00 H new ATOM 459 N TYR A 33 4.683 -0.175 -3.418 1.00 0.00 N ATOM 460 CA TYR A 33 4.242 -1.221 -2.508 1.00 0.00 C ATOM 461 C TYR A 33 4.638 -0.807 -1.096 1.00 0.00 C ATOM 462 O TYR A 33 5.398 0.139 -0.901 1.00 0.00 O ATOM 463 CB TYR A 33 4.943 -2.544 -2.825 1.00 0.00 C ATOM 464 CG TYR A 33 4.636 -3.119 -4.191 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.024 -2.439 -5.356 1.00 0.00 C ATOM 466 CD2 TYR A 33 3.904 -4.313 -4.300 1.00 0.00 C ATOM 467 CE1 TYR A 33 4.604 -2.893 -6.614 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.457 -4.753 -5.553 1.00 0.00 C ATOM 469 CZ TYR A 33 3.811 -4.048 -6.713 1.00 0.00 C ATOM 470 OH TYR A 33 3.656 -4.671 -7.915 1.00 0.00 O ATOM 0 H TYR A 33 5.649 0.105 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 33 3.165 -1.354 -2.607 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.020 -2.396 -2.743 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.664 -3.277 -2.068 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.649 -1.562 -5.283 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.685 -4.893 -3.416 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.890 -2.355 -7.506 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.839 -5.636 -5.626 1.00 0.00 H new ATOM 0 HH TYR A 33 4.415 -4.454 -8.496 1.00 0.00 H new ATOM 480 N ILE A 34 4.176 -1.575 -0.116 1.00 0.00 N ATOM 481 CA ILE A 34 4.490 -1.443 1.300 1.00 0.00 C ATOM 482 C ILE A 34 4.987 -2.823 1.741 1.00 0.00 C ATOM 483 O ILE A 34 4.637 -3.808 1.094 1.00 0.00 O ATOM 484 CB ILE A 34 3.186 -1.040 2.023 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.821 0.423 1.719 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.249 -1.221 3.548 1.00 0.00 C ATOM 487 CD1 ILE A 34 1.353 0.616 1.334 1.00 0.00 C ATOM 0 H ILE A 34 3.537 -2.349 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 34 5.247 -0.691 1.523 1.00 0.00 H new ATOM 0 HB ILE A 34 2.422 -1.715 1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.043 1.034 2.594 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.452 0.786 0.908 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.299 -0.919 3.990 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.441 -2.268 3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.051 -0.605 3.955 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.165 1.671 1.133 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.131 0.031 0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.715 0.283 2.153 1.00 0.00 H new ATOM 499 N ASP A 35 5.764 -2.926 2.827 1.00 0.00 N ATOM 500 CA ASP A 35 5.903 -4.174 3.562 1.00 0.00 C ATOM 501 C ASP A 35 4.979 -4.136 4.783 1.00 0.00 C ATOM 502 O ASP A 35 5.278 -3.425 5.748 1.00 0.00 O ATOM 503 CB ASP A 35 7.340 -4.490 3.991 1.00 0.00 C ATOM 504 CG ASP A 35 7.412 -5.866 4.679 1.00 0.00 C ATOM 505 OD1 ASP A 35 6.348 -6.476 4.947 1.00 0.00 O ATOM 506 OD2 ASP A 35 8.521 -6.404 4.883 1.00 0.00 O ATOM 0 H ASP A 35 6.305 -2.152 3.212 1.00 0.00 H new ATOM 0 HA ASP A 35 5.619 -4.978 2.882 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.996 -4.478 3.120 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.700 -3.718 4.671 1.00 0.00 H new ATOM 511 N PRO A 36 3.865 -4.884 4.778 1.00 0.00 N ATOM 512 CA PRO A 36 2.934 -4.865 5.887 1.00 0.00 C ATOM 513 C PRO A 36 3.564 -5.306 7.208 1.00 0.00 C ATOM 514 O PRO A 36 3.044 -4.957 8.261 1.00 0.00 O ATOM 515 CB PRO A 36 1.777 -5.780 5.487 1.00 0.00 C ATOM 516 CG PRO A 36 2.351 -6.667 4.392 1.00 0.00 C ATOM 517 CD PRO A 36 3.412 -5.791 3.735 1.00 0.00 C ATOM 0 HA PRO A 36 2.596 -3.845 6.072 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.428 -6.371 6.334 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.924 -5.206 5.126 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.783 -7.580 4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.584 -6.970 3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.236 -6.393 3.353 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.999 -5.242 2.889 1.00 0.00 H new ATOM 525 N ASP A 37 4.662 -6.065 7.201 1.00 0.00 N ATOM 526 CA ASP A 37 5.280 -6.481 8.431 1.00 0.00 C ATOM 527 C ASP A 37 6.110 -5.351 9.041 1.00 0.00 C ATOM 528 O ASP A 37 6.387 -5.363 10.239 1.00 0.00 O ATOM 529 CB ASP A 37 6.099 -7.700 8.103 1.00 0.00 C ATOM 530 CG ASP A 37 5.255 -8.914 7.746 1.00 0.00 C ATOM 531 OD1 ASP A 37 4.102 -9.045 8.223 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.748 -9.709 6.917 1.00 0.00 O ATOM 0 H ASP A 37 5.128 -6.395 6.356 1.00 0.00 H new ATOM 0 HA ASP A 37 4.539 -6.727 9.191 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.763 -7.470 7.270 1.00 0.00 H new ATOM 0 HB3 ASP A 37 6.732 -7.944 8.956 1.00 0.00 H new ATOM 537 N VAL A 38 6.518 -4.379 8.219 1.00 0.00 N ATOM 538 CA VAL A 38 7.202 -3.183 8.683 1.00 0.00 C ATOM 539 C VAL A 38 6.166 -2.181 9.201 1.00 0.00 C ATOM 540 O VAL A 38 6.365 -1.571 10.250 1.00 0.00 O ATOM 541 CB VAL A 38 8.054 -2.611 7.536 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.536 -1.201 7.874 1.00 0.00 C ATOM 543 CG2 VAL A 38 9.257 -3.516 7.246 1.00 0.00 C ATOM 0 H VAL A 38 6.379 -4.407 7.209 1.00 0.00 H new ATOM 0 HA VAL A 38 7.876 -3.414 9.508 1.00 0.00 H new ATOM 0 HB VAL A 38 7.428 -2.566 6.645 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.136 -0.815 7.050 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.676 -0.551 8.032 1.00 0.00 H new ATOM 0 HG13 VAL A 38 9.140 -1.231 8.781 1.00 0.00 H new ATOM 0 HG21 VAL A 38 9.844 -3.091 6.432 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.878 -3.594 8.139 1.00 0.00 H new ATOM 0 HG23 VAL A 38 8.906 -4.508 6.961 1.00 0.00 H new ATOM 553 N CYS A 39 5.085 -1.981 8.440 1.00 0.00 N ATOM 554 CA CYS A 39 4.010 -1.059 8.791 1.00 0.00 C ATOM 555 C CYS A 39 3.485 -1.320 10.215 1.00 0.00 C ATOM 556 O CYS A 39 3.293 -2.465 10.615 1.00 0.00 O ATOM 557 CB CYS A 39 2.913 -1.204 7.774 1.00 0.00 C ATOM 558 SG CYS A 39 1.411 -0.239 8.084 1.00 0.00 S ATOM 0 H CYS A 39 4.934 -2.462 7.554 1.00 0.00 H new ATOM 0 HA CYS A 39 4.390 -0.037 8.783 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.309 -0.920 6.799 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.638 -2.257 7.712 1.00 0.00 H new ATOM 563 N ILE A 40 3.252 -0.249 10.981 1.00 0.00 N ATOM 564 CA ILE A 40 2.818 -0.314 12.375 1.00 0.00 C ATOM 565 C ILE A 40 1.305 -0.082 12.524 1.00 0.00 C ATOM 566 O ILE A 40 0.857 0.292 13.605 1.00 0.00 O ATOM 567 CB ILE A 40 3.648 0.659 13.242 1.00 0.00 C ATOM 568 CG1 ILE A 40 3.579 2.130 12.799 1.00 0.00 C ATOM 569 CG2 ILE A 40 5.090 0.159 13.418 1.00 0.00 C ATOM 570 CD1 ILE A 40 4.707 2.585 11.871 1.00 0.00 C ATOM 0 H ILE A 40 3.363 0.706 10.639 1.00 0.00 H new ATOM 0 HA ILE A 40 3.001 -1.325 12.738 1.00 0.00 H new ATOM 0 HB ILE A 40 3.172 0.657 14.223 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.627 2.297 12.296 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.585 2.761 13.688 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.648 0.866 14.033 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.080 -0.816 13.905 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.567 0.072 12.442 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.567 3.636 11.617 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.666 2.458 12.374 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.693 1.986 10.960 1.00 0.00 H new ATOM 582 N ASP A 41 0.523 -0.282 11.452 1.00 0.00 N ATOM 583 CA ASP A 41 -0.918 0.007 11.404 1.00 0.00 C ATOM 584 C ASP A 41 -1.183 1.401 12.000 1.00 0.00 C ATOM 585 O ASP A 41 -1.923 1.560 12.970 1.00 0.00 O ATOM 586 CB ASP A 41 -1.756 -1.103 12.081 1.00 0.00 C ATOM 587 CG ASP A 41 -2.026 -2.336 11.223 1.00 0.00 C ATOM 588 OD1 ASP A 41 -2.764 -2.259 10.209 1.00 0.00 O ATOM 589 OD2 ASP A 41 -1.503 -3.409 11.571 1.00 0.00 O ATOM 0 H ASP A 41 0.883 -0.658 10.575 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.241 0.017 10.363 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.243 -1.419 12.989 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.712 -0.678 12.386 1.00 0.00 H new ATOM 594 N CYS A 42 -0.534 2.412 11.412 1.00 0.00 N ATOM 595 CA CYS A 42 -0.640 3.807 11.825 1.00 0.00 C ATOM 596 C CYS A 42 -1.971 4.409 11.338 1.00 0.00 C ATOM 597 O CYS A 42 -2.928 3.673 11.099 1.00 0.00 O ATOM 598 CB CYS A 42 0.584 4.559 11.341 1.00 0.00 C ATOM 599 SG CYS A 42 0.578 5.193 9.632 1.00 0.00 S ATOM 0 H CYS A 42 0.092 2.275 10.619 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.659 3.889 12.912 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.743 5.405 12.010 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.445 3.900 11.450 1.00 0.00 H new ATOM 604 N GLY A 43 -2.039 5.719 11.068 1.00 0.00 N ATOM 605 CA GLY A 43 -3.085 6.314 10.234 1.00 0.00 C ATOM 606 C GLY A 43 -3.019 5.875 8.770 1.00 0.00 C ATOM 607 O GLY A 43 -3.222 6.693 7.875 1.00 0.00 O ATOM 0 H GLY A 43 -1.366 6.397 11.425 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.060 6.047 10.642 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.005 7.400 10.284 1.00 0.00 H new ATOM 611 N ALA A 44 -2.797 4.582 8.520 1.00 0.00 N ATOM 612 CA ALA A 44 -3.315 3.846 7.387 1.00 0.00 C ATOM 613 C ALA A 44 -2.723 4.196 6.024 1.00 0.00 C ATOM 614 O ALA A 44 -2.990 3.462 5.080 1.00 0.00 O ATOM 615 CB ALA A 44 -4.842 3.958 7.403 1.00 0.00 C ATOM 0 H ALA A 44 -2.225 4.003 9.135 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.994 2.812 7.514 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -5.256 3.410 6.557 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.228 3.537 8.331 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -5.131 5.007 7.332 1.00 0.00 H new ATOM 621 N CYS A 45 -2.001 5.324 5.901 1.00 0.00 N ATOM 622 CA CYS A 45 -1.702 5.965 4.623 1.00 0.00 C ATOM 623 C CYS A 45 -2.944 5.929 3.703 1.00 0.00 C ATOM 624 O CYS A 45 -2.841 5.823 2.484 1.00 0.00 O ATOM 625 CB CYS A 45 -0.377 5.506 4.044 1.00 0.00 C ATOM 626 SG CYS A 45 0.063 3.747 4.051 1.00 0.00 S ATOM 0 H CYS A 45 -1.607 5.817 6.702 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.515 7.029 4.765 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.343 5.843 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.410 6.038 4.578 1.00 0.00 H new ATOM 631 N GLU A 46 -4.135 6.065 4.314 1.00 0.00 N ATOM 632 CA GLU A 46 -5.411 5.886 3.621 1.00 0.00 C ATOM 633 C GLU A 46 -5.940 7.248 3.184 1.00 0.00 C ATOM 634 O GLU A 46 -5.992 7.557 1.998 1.00 0.00 O ATOM 635 CB GLU A 46 -6.397 5.133 4.532 1.00 0.00 C ATOM 636 CG GLU A 46 -7.766 4.873 3.884 1.00 0.00 C ATOM 637 CD GLU A 46 -8.752 4.240 4.863 1.00 0.00 C ATOM 638 OE1 GLU A 46 -8.336 3.306 5.583 1.00 0.00 O ATOM 639 OE2 GLU A 46 -9.908 4.712 4.890 1.00 0.00 O ATOM 0 H GLU A 46 -4.233 6.302 5.301 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.278 5.280 2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.955 4.179 4.820 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.542 5.707 5.447 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.176 5.813 3.513 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.640 4.218 3.022 1.00 0.00 H new ATOM 646 N ALA A 47 -6.309 8.082 4.161 1.00 0.00 N ATOM 647 CA ALA A 47 -6.938 9.377 3.925 1.00 0.00 C ATOM 648 C ALA A 47 -6.112 10.255 2.982 1.00 0.00 C ATOM 649 O ALA A 47 -6.662 11.060 2.236 1.00 0.00 O ATOM 650 CB ALA A 47 -7.148 10.084 5.267 1.00 0.00 C ATOM 0 H ALA A 47 -6.176 7.870 5.150 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.899 9.207 3.439 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.618 11.053 5.098 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.791 9.475 5.903 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.185 10.228 5.757 1.00 0.00 H new ATOM 656 N VAL A 48 -4.786 10.120 3.048 1.00 0.00 N ATOM 657 CA VAL A 48 -3.868 10.891 2.227 1.00 0.00 C ATOM 658 C VAL A 48 -3.854 10.418 0.772 1.00 0.00 C ATOM 659 O VAL A 48 -3.555 11.222 -0.108 1.00 0.00 O ATOM 660 CB VAL A 48 -2.457 10.889 2.841 1.00 0.00 C ATOM 661 CG1 VAL A 48 -2.482 11.517 4.241 1.00 0.00 C ATOM 662 CG2 VAL A 48 -1.843 9.485 2.913 1.00 0.00 C ATOM 0 H VAL A 48 -4.322 9.466 3.679 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.228 11.920 2.211 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.828 11.485 2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.477 11.508 4.662 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.838 12.545 4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.150 10.944 4.885 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.848 9.545 3.354 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.474 8.843 3.527 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.770 9.068 1.909 1.00 0.00 H new ATOM 672 N CYS A 49 -4.143 9.140 0.498 1.00 0.00 N ATOM 673 CA CYS A 49 -4.132 8.637 -0.868 1.00 0.00 C ATOM 674 C CYS A 49 -5.357 9.209 -1.599 1.00 0.00 C ATOM 675 O CYS A 49 -6.483 8.898 -1.199 1.00 0.00 O ATOM 676 CB CYS A 49 -4.163 7.130 -0.879 1.00 0.00 C ATOM 677 SG CYS A 49 -4.271 6.454 -2.549 1.00 0.00 S ATOM 0 H CYS A 49 -4.385 8.444 1.204 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.218 8.949 -1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.265 6.748 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.015 6.783 -0.294 1.00 0.00 H new ATOM 682 N PRO A 50 -5.189 10.028 -2.657 1.00 0.00 N ATOM 683 CA PRO A 50 -6.302 10.670 -3.344 1.00 0.00 C ATOM 684 C PRO A 50 -7.365 9.667 -3.793 1.00 0.00 C ATOM 685 O PRO A 50 -8.557 9.966 -3.779 1.00 0.00 O ATOM 686 CB PRO A 50 -5.709 11.396 -4.558 1.00 0.00 C ATOM 687 CG PRO A 50 -4.208 11.486 -4.288 1.00 0.00 C ATOM 688 CD PRO A 50 -3.920 10.381 -3.273 1.00 0.00 C ATOM 0 HA PRO A 50 -6.805 11.359 -2.666 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -5.910 10.849 -5.479 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.147 12.387 -4.675 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -3.633 11.341 -5.203 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -3.936 12.465 -3.893 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.475 9.515 -3.762 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.209 10.724 -2.522 1.00 0.00 H new ATOM 696 N VAL A 51 -6.919 8.485 -4.225 1.00 0.00 N ATOM 697 CA VAL A 51 -7.781 7.425 -4.721 1.00 0.00 C ATOM 698 C VAL A 51 -8.281 6.548 -3.565 1.00 0.00 C ATOM 699 O VAL A 51 -9.248 5.808 -3.732 1.00 0.00 O ATOM 700 CB VAL A 51 -7.010 6.609 -5.777 1.00 0.00 C ATOM 701 CG1 VAL A 51 -7.908 5.565 -6.455 1.00 0.00 C ATOM 702 CG2 VAL A 51 -6.435 7.533 -6.861 1.00 0.00 C ATOM 0 H VAL A 51 -5.929 8.240 -4.238 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.665 7.853 -5.193 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.203 6.097 -5.252 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.328 5.010 -7.193 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.295 4.876 -5.705 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -8.740 6.067 -6.950 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.894 6.938 -7.597 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.248 8.067 -7.353 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.754 8.251 -6.404 1.00 0.00 H new ATOM 712 N SER A 52 -7.610 6.595 -2.409 1.00 0.00 N ATOM 713 CA SER A 52 -7.809 5.655 -1.317 1.00 0.00 C ATOM 714 C SER A 52 -7.746 4.219 -1.841 1.00 0.00 C ATOM 715 O SER A 52 -8.668 3.429 -1.655 1.00 0.00 O ATOM 716 CB SER A 52 -9.093 5.989 -0.557 1.00 0.00 C ATOM 717 OG SER A 52 -9.105 7.370 -0.233 1.00 0.00 O ATOM 0 H SER A 52 -6.903 7.302 -2.209 1.00 0.00 H new ATOM 0 HA SER A 52 -7.002 5.745 -0.590 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.963 5.739 -1.164 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.156 5.391 0.352 1.00 0.00 H new ATOM 0 HG SER A 52 -9.929 7.585 0.253 1.00 0.00 H new ATOM 723 N ALA A 53 -6.640 3.912 -2.524 1.00 0.00 N ATOM 724 CA ALA A 53 -6.298 2.603 -3.055 1.00 0.00 C ATOM 725 C ALA A 53 -5.666 1.738 -1.966 1.00 0.00 C ATOM 726 O ALA A 53 -5.778 0.514 -1.988 1.00 0.00 O ATOM 727 CB ALA A 53 -5.312 2.789 -4.214 1.00 0.00 C ATOM 0 H ALA A 53 -5.926 4.611 -2.729 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.200 2.103 -3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.045 1.815 -4.624 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.775 3.396 -4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.414 3.289 -3.851 1.00 0.00 H new ATOM 733 N ILE A 54 -4.964 2.369 -1.025 1.00 0.00 N ATOM 734 CA ILE A 54 -4.355 1.672 0.093 1.00 0.00 C ATOM 735 C ILE A 54 -5.465 1.152 1.013 1.00 0.00 C ATOM 736 O ILE A 54 -6.288 1.931 1.489 1.00 0.00 O ATOM 737 CB ILE A 54 -3.345 2.613 0.774 1.00 0.00 C ATOM 738 CG1 ILE A 54 -2.065 2.626 -0.078 1.00 0.00 C ATOM 739 CG2 ILE A 54 -3.042 2.170 2.206 1.00 0.00 C ATOM 740 CD1 ILE A 54 -1.085 3.740 0.300 1.00 0.00 C ATOM 0 H ILE A 54 -4.805 3.377 -1.022 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.788 0.797 -0.224 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.766 3.616 0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.563 1.664 0.022 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.339 2.736 -1.127 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -2.325 2.857 2.656 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.962 2.172 2.790 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.622 1.164 2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -0.207 3.686 -0.343 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.569 4.709 0.173 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.781 3.620 1.340 1.00 0.00 H new ATOM 752 N TYR A 55 -5.500 -0.165 1.237 1.00 0.00 N ATOM 753 CA TYR A 55 -6.500 -0.843 2.041 1.00 0.00 C ATOM 754 C TYR A 55 -5.856 -1.852 2.986 1.00 0.00 C ATOM 755 O TYR A 55 -4.771 -2.368 2.733 1.00 0.00 O ATOM 756 CB TYR A 55 -7.502 -1.540 1.129 1.00 0.00 C ATOM 757 CG TYR A 55 -8.425 -0.640 0.330 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.178 0.363 0.970 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.595 -0.865 -1.048 1.00 0.00 C ATOM 760 CE1 TYR A 55 -10.040 1.180 0.220 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.471 -0.061 -1.794 1.00 0.00 C ATOM 762 CZ TYR A 55 -10.175 0.976 -1.163 1.00 0.00 C ATOM 763 OH TYR A 55 -10.847 1.883 -1.921 1.00 0.00 O ATOM 0 H TYR A 55 -4.806 -0.803 0.847 1.00 0.00 H new ATOM 0 HA TYR A 55 -7.017 -0.100 2.648 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.949 -2.169 0.431 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -8.115 -2.204 1.739 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -9.093 0.504 2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -8.049 -1.660 -1.534 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.599 1.965 0.707 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -9.603 -0.240 -2.851 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.291 2.680 -2.048 1.00 0.00 H new ATOM 773 N HIS A 56 -6.531 -2.127 4.100 1.00 0.00 N ATOM 774 CA HIS A 56 -6.015 -3.026 5.113 1.00 0.00 C ATOM 775 C HIS A 56 -6.093 -4.470 4.625 1.00 0.00 C ATOM 776 O HIS A 56 -7.045 -4.827 3.933 1.00 0.00 O ATOM 777 CB HIS A 56 -6.818 -2.822 6.404 1.00 0.00 C ATOM 778 CG HIS A 56 -6.213 -3.516 7.599 1.00 0.00 C ATOM 779 ND1 HIS A 56 -6.623 -4.707 8.152 1.00 0.00 N ATOM 780 CD2 HIS A 56 -5.055 -3.151 8.228 1.00 0.00 C ATOM 781 CE1 HIS A 56 -5.700 -5.069 9.060 1.00 0.00 C ATOM 782 NE2 HIS A 56 -4.705 -4.164 9.128 1.00 0.00 N ATOM 0 H HIS A 56 -7.446 -1.732 4.319 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.966 -2.809 5.313 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.893 -1.755 6.612 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.833 -3.190 6.254 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -7.472 -5.221 7.916 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -4.505 -2.237 8.059 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.750 -5.968 9.657 1.00 0.00 H new ATOM 790 N GLU A 57 -5.130 -5.311 5.017 1.00 0.00 N ATOM 791 CA GLU A 57 -5.039 -6.709 4.626 1.00 0.00 C ATOM 792 C GLU A 57 -6.362 -7.460 4.772 1.00 0.00 C ATOM 793 O GLU A 57 -6.641 -8.361 3.995 1.00 0.00 O ATOM 794 CB GLU A 57 -3.985 -7.381 5.512 1.00 0.00 C ATOM 795 CG GLU A 57 -2.568 -6.858 5.321 1.00 0.00 C ATOM 796 CD GLU A 57 -1.653 -7.199 6.490 1.00 0.00 C ATOM 797 OE1 GLU A 57 -1.902 -6.596 7.560 1.00 0.00 O ATOM 798 OE2 GLU A 57 -0.718 -8.018 6.292 1.00 0.00 O ATOM 0 H GLU A 57 -4.372 -5.022 5.635 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.770 -6.744 3.570 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.269 -7.249 6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.992 -8.453 5.313 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.151 -7.276 4.405 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.599 -5.776 5.193 1.00 0.00 H new ATOM 805 N ASP A 58 -7.160 -7.104 5.774 1.00 0.00 N ATOM 806 CA ASP A 58 -8.443 -7.734 6.041 1.00 0.00 C ATOM 807 C ASP A 58 -9.445 -7.349 4.951 1.00 0.00 C ATOM 808 O ASP A 58 -9.963 -8.212 4.232 1.00 0.00 O ATOM 809 CB ASP A 58 -8.926 -7.308 7.430 1.00 0.00 C ATOM 810 CG ASP A 58 -10.233 -8.001 7.781 1.00 0.00 C ATOM 811 OD1 ASP A 58 -11.265 -7.552 7.240 1.00 0.00 O ATOM 812 OD2 ASP A 58 -10.170 -8.957 8.581 1.00 0.00 O ATOM 0 H ASP A 58 -6.928 -6.359 6.431 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.344 -8.819 6.028 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.168 -7.552 8.174 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.063 -6.227 7.457 1.00 0.00 H new ATOM 817 N PHE A 59 -9.648 -6.031 4.823 1.00 0.00 N ATOM 818 CA PHE A 59 -10.589 -5.348 3.969 1.00 0.00 C ATOM 819 C PHE A 59 -10.295 -5.668 2.513 1.00 0.00 C ATOM 820 O PHE A 59 -11.197 -5.723 1.680 1.00 0.00 O ATOM 821 CB PHE A 59 -10.374 -3.848 4.182 1.00 0.00 C ATOM 822 CG PHE A 59 -10.638 -3.245 5.553 1.00 0.00 C ATOM 823 CD1 PHE A 59 -11.114 -4.017 6.633 1.00 0.00 C ATOM 824 CD2 PHE A 59 -10.381 -1.873 5.742 1.00 0.00 C ATOM 825 CE1 PHE A 59 -11.268 -3.432 7.902 1.00 0.00 C ATOM 826 CE2 PHE A 59 -10.538 -1.289 7.011 1.00 0.00 C ATOM 827 CZ PHE A 59 -10.973 -2.071 8.094 1.00 0.00 C ATOM 0 H PHE A 59 -9.100 -5.368 5.371 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.608 -5.654 4.204 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.340 -3.625 3.920 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -11.005 -3.322 3.466 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.360 -5.058 6.485 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -10.062 -1.266 4.907 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.614 -4.030 8.732 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -10.324 -0.240 7.153 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.081 -1.627 9.073 1.00 0.00 H new ATOM 837 N VAL A 60 -9.004 -5.812 2.216 1.00 0.00 N ATOM 838 CA VAL A 60 -8.518 -6.133 0.888 1.00 0.00 C ATOM 839 C VAL A 60 -9.316 -7.313 0.309 1.00 0.00 C ATOM 840 O VAL A 60 -9.414 -8.348 0.965 1.00 0.00 O ATOM 841 CB VAL A 60 -7.002 -6.380 0.978 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.506 -7.361 -0.084 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.356 -5.023 0.735 1.00 0.00 C ATOM 0 H VAL A 60 -8.261 -5.706 2.906 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.671 -5.309 0.191 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.751 -6.815 1.946 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.430 -7.500 0.023 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.010 -8.319 0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -6.723 -6.964 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.272 -5.122 0.784 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.642 -4.655 -0.250 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.691 -4.319 1.497 1.00 0.00 H new ATOM 853 N PRO A 61 -9.912 -7.179 -0.889 1.00 0.00 N ATOM 854 CA PRO A 61 -10.735 -8.234 -1.461 1.00 0.00 C ATOM 855 C PRO A 61 -9.919 -9.512 -1.665 1.00 0.00 C ATOM 856 O PRO A 61 -8.711 -9.440 -1.881 1.00 0.00 O ATOM 857 CB PRO A 61 -11.273 -7.703 -2.794 1.00 0.00 C ATOM 858 CG PRO A 61 -10.633 -6.329 -3.009 1.00 0.00 C ATOM 859 CD PRO A 61 -9.850 -6.001 -1.736 1.00 0.00 C ATOM 0 HA PRO A 61 -11.555 -8.493 -0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.021 -8.380 -3.610 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.360 -7.624 -2.769 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.973 -6.342 -3.876 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.395 -5.573 -3.199 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.816 -5.749 -1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.281 -5.137 -1.229 1.00 0.00 H new ATOM 867 N GLU A 62 -10.564 -10.682 -1.641 1.00 0.00 N ATOM 868 CA GLU A 62 -9.954 -11.971 -1.851 1.00 0.00 C ATOM 869 C GLU A 62 -9.072 -12.025 -3.091 1.00 0.00 C ATOM 870 O GLU A 62 -7.977 -12.578 -3.044 1.00 0.00 O ATOM 871 CB GLU A 62 -11.095 -12.985 -1.870 1.00 0.00 C ATOM 872 CG GLU A 62 -11.245 -13.610 -0.478 1.00 0.00 C ATOM 873 CD GLU A 62 -11.566 -12.531 0.551 1.00 0.00 C ATOM 874 OE1 GLU A 62 -12.475 -11.729 0.250 1.00 0.00 O ATOM 875 OE2 GLU A 62 -10.837 -12.443 1.566 1.00 0.00 O ATOM 0 H GLU A 62 -11.567 -10.745 -1.466 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.255 -12.201 -1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -12.025 -12.497 -2.164 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.895 -13.761 -2.609 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -12.038 -14.358 -0.491 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.325 -14.125 -0.201 1.00 0.00 H new ATOM 882 N GLU A 63 -9.533 -11.408 -4.177 1.00 0.00 N ATOM 883 CA GLU A 63 -8.727 -11.205 -5.373 1.00 0.00 C ATOM 884 C GLU A 63 -7.351 -10.647 -4.958 1.00 0.00 C ATOM 885 O GLU A 63 -6.294 -11.226 -5.201 1.00 0.00 O ATOM 886 CB GLU A 63 -9.508 -10.294 -6.333 1.00 0.00 C ATOM 887 CG GLU A 63 -9.360 -10.622 -7.826 1.00 0.00 C ATOM 888 CD GLU A 63 -7.958 -10.401 -8.372 1.00 0.00 C ATOM 889 OE1 GLU A 63 -7.084 -11.222 -8.034 1.00 0.00 O ATOM 890 OE2 GLU A 63 -7.786 -9.404 -9.110 1.00 0.00 O ATOM 0 H GLU A 63 -10.479 -11.035 -4.250 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.534 -12.137 -5.905 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.565 -10.342 -6.072 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -9.186 -9.265 -6.172 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -9.642 -11.662 -7.989 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -10.061 -10.009 -8.393 1.00 0.00 H new ATOM 897 N TRP A 64 -7.372 -9.533 -4.224 1.00 0.00 N ATOM 898 CA TRP A 64 -6.200 -8.732 -3.917 1.00 0.00 C ATOM 899 C TRP A 64 -5.500 -9.137 -2.621 1.00 0.00 C ATOM 900 O TRP A 64 -4.397 -8.656 -2.363 1.00 0.00 O ATOM 901 CB TRP A 64 -6.568 -7.248 -4.079 1.00 0.00 C ATOM 902 CG TRP A 64 -7.056 -6.927 -5.474 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.805 -7.689 -6.566 1.00 0.00 C ATOM 904 CD2 TRP A 64 -7.949 -5.868 -5.954 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.538 -7.250 -7.635 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.261 -6.126 -7.326 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.557 -4.732 -5.376 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.145 -5.334 -8.068 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.399 -3.893 -6.132 1.00 0.00 C ATOM 910 CH2 TRP A 64 -9.709 -4.201 -7.468 1.00 0.00 C ATOM 0 H TRP A 64 -8.230 -9.159 -3.819 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.405 -8.933 -4.635 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.341 -6.987 -3.357 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.698 -6.633 -3.850 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.122 -8.525 -6.589 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.546 -7.703 -8.549 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.373 -4.503 -4.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.389 -5.593 -9.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -9.811 -3.003 -5.680 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.379 -3.567 -8.029 1.00 0.00 H new ATOM 921 N LYS A 65 -6.007 -10.148 -1.902 1.00 0.00 N ATOM 922 CA LYS A 65 -5.136 -10.925 -1.021 1.00 0.00 C ATOM 923 C LYS A 65 -3.889 -11.378 -1.803 1.00 0.00 C ATOM 924 O LYS A 65 -2.814 -11.510 -1.216 1.00 0.00 O ATOM 925 CB LYS A 65 -5.837 -12.130 -0.362 1.00 0.00 C ATOM 926 CG LYS A 65 -6.327 -11.875 1.075 1.00 0.00 C ATOM 927 CD LYS A 65 -7.762 -11.346 1.123 1.00 0.00 C ATOM 928 CE LYS A 65 -8.146 -10.891 2.534 1.00 0.00 C ATOM 929 NZ LYS A 65 -9.541 -10.408 2.609 1.00 0.00 N ATOM 0 H LYS A 65 -6.985 -10.438 -1.913 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.847 -10.270 -0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.689 -12.420 -0.977 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.148 -12.975 -0.353 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.266 -12.802 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.663 -11.159 1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.867 -10.512 0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.449 -12.124 0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.013 -11.720 3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.471 -10.097 2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.661 -9.826 3.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.756 -9.837 1.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.188 -11.221 2.651 1.00 0.00 H new ATOM 943 N SER A 66 -4.003 -11.605 -3.119 1.00 0.00 N ATOM 944 CA SER A 66 -2.855 -11.861 -3.977 1.00 0.00 C ATOM 945 C SER A 66 -1.817 -10.733 -3.893 1.00 0.00 C ATOM 946 O SER A 66 -0.633 -10.991 -3.684 1.00 0.00 O ATOM 947 CB SER A 66 -3.323 -12.077 -5.420 1.00 0.00 C ATOM 948 OG SER A 66 -4.327 -13.072 -5.446 1.00 0.00 O ATOM 0 H SER A 66 -4.896 -11.615 -3.611 1.00 0.00 H new ATOM 0 HA SER A 66 -2.363 -12.768 -3.626 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.709 -11.145 -5.832 1.00 0.00 H new ATOM 0 HB3 SER A 66 -2.482 -12.377 -6.045 1.00 0.00 H new ATOM 0 HG SER A 66 -5.209 -12.649 -5.382 1.00 0.00 H new ATOM 954 N TYR A 67 -2.237 -9.471 -4.041 1.00 0.00 N ATOM 955 CA TYR A 67 -1.310 -8.350 -3.940 1.00 0.00 C ATOM 956 C TYR A 67 -0.737 -8.259 -2.542 1.00 0.00 C ATOM 957 O TYR A 67 0.424 -7.892 -2.390 1.00 0.00 O ATOM 958 CB TYR A 67 -1.990 -7.008 -4.221 1.00 0.00 C ATOM 959 CG TYR A 67 -2.177 -6.690 -5.692 1.00 0.00 C ATOM 960 CD1 TYR A 67 -1.064 -6.563 -6.543 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.472 -6.549 -6.220 1.00 0.00 C ATOM 962 CE1 TYR A 67 -1.252 -6.356 -7.921 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.659 -6.323 -7.592 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.549 -6.235 -8.447 1.00 0.00 C ATOM 965 OH TYR A 67 -2.722 -6.057 -9.786 1.00 0.00 O ATOM 0 H TYR A 67 -3.204 -9.207 -4.229 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.534 -8.536 -4.682 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.965 -7.001 -3.735 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.400 -6.214 -3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -0.065 -6.625 -6.138 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -4.328 -6.615 -5.565 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.397 -6.290 -8.577 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.657 -6.217 -7.990 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.343 -5.315 -9.940 1.00 0.00 H new ATOM 975 N ILE A 68 -1.532 -8.522 -1.511 1.00 0.00 N ATOM 976 CA ILE A 68 -1.011 -8.429 -0.168 1.00 0.00 C ATOM 977 C ILE A 68 0.071 -9.484 0.032 1.00 0.00 C ATOM 978 O ILE A 68 1.157 -9.181 0.528 1.00 0.00 O ATOM 979 CB ILE A 68 -2.192 -8.543 0.795 1.00 0.00 C ATOM 980 CG1 ILE A 68 -2.896 -7.187 0.938 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.793 -9.056 2.182 1.00 0.00 C ATOM 982 CD1 ILE A 68 -2.989 -6.305 -0.323 1.00 0.00 C ATOM 0 H ILE A 68 -2.513 -8.794 -1.582 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.524 -7.474 0.026 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.870 -9.278 0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -3.908 -7.368 1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.379 -6.618 1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.677 -9.114 2.817 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -1.348 -10.047 2.089 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -1.070 -8.373 2.628 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.509 -5.378 -0.081 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -1.985 -6.075 -0.681 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.538 -6.837 -1.100 1.00 0.00 H new ATOM 994 N GLN A 69 -0.200 -10.712 -0.412 1.00 0.00 N ATOM 995 CA GLN A 69 0.809 -11.742 -0.499 1.00 0.00 C ATOM 996 C GLN A 69 1.998 -11.264 -1.329 1.00 0.00 C ATOM 997 O GLN A 69 3.115 -11.597 -0.972 1.00 0.00 O ATOM 998 CB GLN A 69 0.179 -13.018 -1.052 1.00 0.00 C ATOM 999 CG GLN A 69 -0.566 -13.754 0.062 1.00 0.00 C ATOM 1000 CD GLN A 69 -1.496 -14.818 -0.499 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -1.256 -16.011 -0.363 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -2.575 -14.375 -1.134 1.00 0.00 N ATOM 0 H GLN A 69 -1.126 -11.010 -0.718 1.00 0.00 H new ATOM 0 HA GLN A 69 1.199 -11.966 0.494 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.509 -12.773 -1.862 1.00 0.00 H new ATOM 0 HB3 GLN A 69 0.951 -13.662 -1.473 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.153 -14.217 0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -1.142 -13.039 0.650 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.737 -13.372 -1.225 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.241 -15.038 -1.531 1.00 0.00 H new ATOM 1011 N LYS A 70 1.801 -10.472 -2.387 1.00 0.00 N ATOM 1012 CA LYS A 70 2.901 -9.909 -3.166 1.00 0.00 C ATOM 1013 C LYS A 70 3.739 -8.903 -2.366 1.00 0.00 C ATOM 1014 O LYS A 70 4.952 -9.052 -2.264 1.00 0.00 O ATOM 1015 CB LYS A 70 2.364 -9.291 -4.467 1.00 0.00 C ATOM 1016 CG LYS A 70 3.474 -9.079 -5.504 1.00 0.00 C ATOM 1017 CD LYS A 70 2.864 -8.553 -6.811 1.00 0.00 C ATOM 1018 CE LYS A 70 3.927 -8.327 -7.894 1.00 0.00 C ATOM 1019 NZ LYS A 70 4.761 -7.140 -7.634 1.00 0.00 N ATOM 0 H LYS A 70 0.876 -10.205 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 70 3.577 -10.726 -3.419 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.595 -9.940 -4.886 1.00 0.00 H new ATOM 0 HB3 LYS A 70 1.888 -8.336 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.210 -8.371 -5.124 1.00 0.00 H new ATOM 0 HG3 LYS A 70 3.998 -10.017 -5.687 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.121 -9.263 -7.175 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.341 -7.617 -6.616 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.566 -9.208 -7.959 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.437 -8.217 -8.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.416 -6.995 -8.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.152 -6.303 -7.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.304 -7.282 -6.759 1.00 0.00 H new ATOM 1033 N ASN A 71 3.119 -7.862 -1.806 1.00 0.00 N ATOM 1034 CA ASN A 71 3.782 -6.927 -0.915 1.00 0.00 C ATOM 1035 C ASN A 71 4.525 -7.650 0.194 1.00 0.00 C ATOM 1036 O ASN A 71 5.626 -7.254 0.552 1.00 0.00 O ATOM 1037 CB ASN A 71 2.728 -6.004 -0.288 1.00 0.00 C ATOM 1038 CG ASN A 71 2.225 -4.908 -1.217 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.475 -3.725 -1.004 1.00 0.00 O ATOM 1040 ND2 ASN A 71 1.486 -5.281 -2.256 1.00 0.00 N ATOM 0 H ASN A 71 2.134 -7.649 -1.964 1.00 0.00 H new ATOM 0 HA ASN A 71 4.505 -6.354 -1.495 1.00 0.00 H new ATOM 0 HB2 ASN A 71 1.880 -6.607 0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.151 -5.542 0.604 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.114 -4.579 -2.896 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.291 -6.270 -2.414 1.00 0.00 H new ATOM 1047 N ARG A 72 3.951 -8.721 0.734 1.00 0.00 N ATOM 1048 CA ARG A 72 4.680 -9.582 1.625 1.00 0.00 C ATOM 1049 C ARG A 72 5.887 -10.176 0.892 1.00 0.00 C ATOM 1050 O ARG A 72 7.021 -9.876 1.261 1.00 0.00 O ATOM 1051 CB ARG A 72 3.692 -10.608 2.188 1.00 0.00 C ATOM 1052 CG ARG A 72 2.942 -9.935 3.345 1.00 0.00 C ATOM 1053 CD ARG A 72 1.760 -10.721 3.937 1.00 0.00 C ATOM 1054 NE ARG A 72 1.229 -10.033 5.137 1.00 0.00 N ATOM 1055 CZ ARG A 72 1.927 -9.902 6.275 1.00 0.00 C ATOM 1056 NH1 ARG A 72 3.022 -10.635 6.469 1.00 0.00 N ATOM 1057 NH2 ARG A 72 1.572 -9.011 7.197 1.00 0.00 N ATOM 0 H ARG A 72 2.986 -9.003 0.564 1.00 0.00 H new ATOM 0 HA ARG A 72 5.104 -9.048 2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.995 -10.933 1.416 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.218 -11.496 2.537 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.655 -9.735 4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.572 -8.970 2.998 1.00 0.00 H new ATOM 0 HD2 ARG A 72 0.972 -10.822 3.190 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.081 -11.729 4.200 1.00 0.00 H new ATOM 0 HE ARG A 72 0.288 -9.641 5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.328 -11.294 5.753 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.555 -10.537 7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.758 -8.415 7.044 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.113 -8.924 8.057 1.00 0.00 H new ATOM 1071 N ASP A 73 5.649 -10.970 -0.158 1.00 0.00 N ATOM 1072 CA ASP A 73 6.642 -11.705 -0.936 1.00 0.00 C ATOM 1073 C ASP A 73 7.903 -10.884 -1.144 1.00 0.00 C ATOM 1074 O ASP A 73 9.013 -11.310 -0.820 1.00 0.00 O ATOM 1075 CB ASP A 73 6.058 -12.039 -2.316 1.00 0.00 C ATOM 1076 CG ASP A 73 6.891 -13.100 -2.996 1.00 0.00 C ATOM 1077 OD1 ASP A 73 6.895 -14.250 -2.509 1.00 0.00 O ATOM 1078 OD2 ASP A 73 7.619 -12.784 -3.958 1.00 0.00 O ATOM 0 H ASP A 73 4.702 -11.123 -0.504 1.00 0.00 H new ATOM 0 HA ASP A 73 6.895 -12.611 -0.385 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.031 -12.387 -2.209 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.028 -11.141 -2.932 1.00 0.00 H new ATOM 1083 N PHE A 74 7.656 -9.669 -1.643 1.00 0.00 N ATOM 1084 CA PHE A 74 8.629 -8.662 -2.010 1.00 0.00 C ATOM 1085 C PHE A 74 9.754 -8.511 -0.986 1.00 0.00 C ATOM 1086 O PHE A 74 10.888 -8.240 -1.373 1.00 0.00 O ATOM 1087 CB PHE A 74 7.859 -7.347 -2.223 1.00 0.00 C ATOM 1088 CG PHE A 74 7.392 -7.034 -3.636 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.442 -7.988 -4.675 1.00 0.00 C ATOM 1090 CD2 PHE A 74 7.138 -5.690 -3.957 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.508 -7.561 -6.014 1.00 0.00 C ATOM 1092 CE2 PHE A 74 7.195 -5.261 -5.290 1.00 0.00 C ATOM 1093 CZ PHE A 74 7.437 -6.189 -6.316 1.00 0.00 C ATOM 0 H PHE A 74 6.701 -9.351 -1.809 1.00 0.00 H new ATOM 0 HA PHE A 74 9.138 -8.963 -2.926 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.984 -7.359 -1.573 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.493 -6.526 -1.888 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.430 -9.043 -4.443 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.898 -4.985 -3.174 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.613 -8.285 -6.808 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.053 -4.217 -5.528 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.568 -5.850 -7.333 1.00 0.00 H new ATOM 1103 N PHE A 75 9.450 -8.671 0.304 1.00 0.00 N ATOM 1104 CA PHE A 75 10.415 -8.469 1.377 1.00 0.00 C ATOM 1105 C PHE A 75 10.626 -9.708 2.239 1.00 0.00 C ATOM 1106 O PHE A 75 11.148 -9.600 3.346 1.00 0.00 O ATOM 1107 CB PHE A 75 9.913 -7.330 2.253 1.00 0.00 C ATOM 1108 CG PHE A 75 9.774 -6.009 1.541 1.00 0.00 C ATOM 1109 CD1 PHE A 75 8.572 -5.719 0.876 1.00 0.00 C ATOM 1110 CD2 PHE A 75 10.750 -5.010 1.704 1.00 0.00 C ATOM 1111 CE1 PHE A 75 8.278 -4.403 0.501 1.00 0.00 C ATOM 1112 CE2 PHE A 75 10.458 -3.690 1.329 1.00 0.00 C ATOM 1113 CZ PHE A 75 9.197 -3.383 0.798 1.00 0.00 C ATOM 0 H PHE A 75 8.523 -8.945 0.631 1.00 0.00 H new ATOM 0 HA PHE A 75 11.378 -8.240 0.920 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.945 -7.608 2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 75 10.597 -7.206 3.093 1.00 0.00 H new ATOM 0 HD1 PHE A 75 7.874 -6.512 0.654 1.00 0.00 H new ATOM 0 HD2 PHE A 75 11.718 -5.257 2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 75 7.355 -4.174 -0.011 1.00 0.00 H new ATOM 0 HE2 PHE A 75 11.200 -2.915 1.449 1.00 0.00 H new ATOM 0 HZ PHE A 75 8.930 -2.353 0.616 1.00 0.00 H new ATOM 1123 N LYS A 76 10.176 -10.870 1.777 1.00 0.00 N ATOM 1124 CA LYS A 76 10.137 -12.073 2.581 1.00 0.00 C ATOM 1125 C LYS A 76 10.967 -13.184 1.954 1.00 0.00 C ATOM 1126 O LYS A 76 11.514 -14.010 2.681 1.00 0.00 O ATOM 1127 CB LYS A 76 8.675 -12.504 2.722 1.00 0.00 C ATOM 1128 CG LYS A 76 8.184 -12.544 4.180 1.00 0.00 C ATOM 1129 CD LYS A 76 8.263 -11.207 4.954 1.00 0.00 C ATOM 1130 CE LYS A 76 7.555 -10.030 4.259 1.00 0.00 C ATOM 1131 NZ LYS A 76 7.440 -8.838 5.127 1.00 0.00 N ATOM 0 H LYS A 76 9.827 -10.998 0.827 1.00 0.00 H new ATOM 0 HA LYS A 76 10.566 -11.871 3.562 1.00 0.00 H new ATOM 0 HB2 LYS A 76 8.046 -11.818 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 76 8.551 -13.492 2.278 1.00 0.00 H new ATOM 0 HG2 LYS A 76 7.149 -12.885 4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 76 8.768 -13.290 4.720 1.00 0.00 H new ATOM 0 HD2 LYS A 76 7.825 -11.347 5.942 1.00 0.00 H new ATOM 0 HD3 LYS A 76 9.311 -10.948 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 76 8.103 -9.764 3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.559 -10.344 3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.644 -8.250 4.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 7.275 -9.138 6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 8.320 -8.286 5.077 1.00 0.00 H new ATOM 1145 N LYS A 77 10.968 -13.263 0.621 1.00 0.00 N ATOM 1146 CA LYS A 77 11.184 -14.526 -0.049 1.00 0.00 C ATOM 1147 C LYS A 77 11.864 -14.290 -1.392 1.00 0.00 C ATOM 1148 O LYS A 77 11.297 -13.495 -2.173 1.00 0.00 O ATOM 1149 CB LYS A 77 9.795 -15.153 -0.219 1.00 0.00 C ATOM 1150 CG LYS A 77 9.857 -16.585 -0.750 1.00 0.00 C ATOM 1151 CD LYS A 77 8.955 -16.839 -1.970 1.00 0.00 C ATOM 1152 CE LYS A 77 9.495 -16.272 -3.297 1.00 0.00 C ATOM 1153 NZ LYS A 77 9.362 -14.806 -3.391 1.00 0.00 N ATOM 1154 OXT LYS A 77 12.874 -14.969 -1.661 1.00 0.00 O ATOM 0 H LYS A 77 10.822 -12.469 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 77 11.837 -15.190 0.518 1.00 0.00 H new ATOM 0 HB2 LYS A 77 9.278 -15.147 0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 77 9.206 -14.541 -0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.888 -16.818 -1.018 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.573 -17.270 0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 77 8.811 -17.914 -2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 77 7.974 -16.404 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 77 10.545 -16.544 -3.402 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.962 -16.734 -4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.043 -14.547 -4.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.667 -14.475 -2.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 10.283 -14.361 -3.201 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.749 4.945 -5.136 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -2.356 6.301 -3.580 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.102 6.228 -2.984 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.417 6.314 -5.694 1.00 0.00 S HETATM 1173 S2 F3S A 78 1.053 6.386 -4.989 1.00 0.00 S HETATM 1174 S3 F3S A 78 -1.223 4.564 -2.958 1.00 0.00 S HETATM 1175 S4 F3S A 78 -1.023 8.152 -2.977 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.560 3.444 6.799 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.830 1.671 7.450 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.461 4.020 8.090 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 1.230 3.313 5.661 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.103 2.636 7.162 1.00 0.00 S HETATM 1181 S2 SF4 A 79 2.156 5.090 6.475 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.790 1.760 5.508 1.00 0.00 S HETATM 1183 S4 SF4 A 79 3.003 2.705 8.870 1.00 0.00 S