USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 VAL N :NH3+ -115:sc= -0.105 (180deg=-0.261) USER MOD Single : A 5 TYR OH : rot -98:sc= 1.27 USER MOD Single : A 8 GLN : amide:sc= 1.2 K(o=1.2,f=-0.037) USER MOD Single : A 11 ASN : amide:sc= 0.0514 K(o=0.051,f=-6.4!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 20 SER OG : rot -61:sc= 0.787 USER MOD Single : A 21 SER OG : rot -95:sc= 0.116 USER MOD Single : A 25 THR OG1 : rot 80:sc= 1.25 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -144:sc= -0.0114 (180deg=-1.13) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.995 K(o=-0.99,f=-0.14) USER MOD Single : A 40 LYS NZ :NH3+ -124:sc= 0.264 (180deg=-0.787) USER MOD Single : A 43 HIS : no HD1:sc= -2.52! K(o=-2.5!,f=0.34) USER MOD Single : A 50 ASN : amide:sc= 1.02 K(o=1,f=-4.1!) USER MOD Single : A 55 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.4) USER MOD Single : A 64 LYS NZ :NH3+ -176:sc= -0.0137 (180deg=-0.0571) USER MOD Single : A 66 HIS : no HD1:sc= -0.0969 X(o=-0.097,f=-0.051) USER MOD Single : A 67 SER OG : rot 11:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.031 11.763 5.831 1.00 0.00 N ATOM 2 CA VAL A 1 6.649 10.487 5.176 1.00 0.00 C ATOM 3 C VAL A 1 5.556 9.805 5.959 1.00 0.00 C ATOM 4 O VAL A 1 5.294 10.142 7.115 1.00 0.00 O ATOM 5 CB VAL A 1 7.850 9.537 5.026 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.905 10.158 4.082 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.463 9.147 6.392 1.00 0.00 C ATOM 0 H1 VAL A 1 6.789 12.559 5.207 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.517 11.859 6.730 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.055 11.766 6.015 1.00 0.00 H new ATOM 0 HA VAL A 1 6.287 10.730 4.177 1.00 0.00 H new ATOM 0 HB VAL A 1 7.490 8.610 4.579 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.750 9.477 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.460 10.329 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.249 11.106 4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.307 8.476 6.234 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.805 10.045 6.907 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.709 8.645 6.999 1.00 0.00 H new ATOM 19 N ARG A 2 4.907 8.792 5.339 1.00 0.00 N ATOM 20 CA ARG A 2 4.012 7.894 6.024 1.00 0.00 C ATOM 21 C ARG A 2 4.759 6.597 6.178 1.00 0.00 C ATOM 22 O ARG A 2 5.689 6.314 5.417 1.00 0.00 O ATOM 23 CB ARG A 2 2.717 7.515 5.253 1.00 0.00 C ATOM 24 CG ARG A 2 1.818 8.670 4.772 1.00 0.00 C ATOM 25 CD ARG A 2 2.189 9.193 3.370 1.00 0.00 C ATOM 26 NE ARG A 2 0.965 9.706 2.654 1.00 0.00 N ATOM 27 CZ ARG A 2 0.399 10.927 2.904 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.861 11.735 3.901 1.00 0.00 N ATOM 29 NH2 ARG A 2 -0.632 11.352 2.116 1.00 0.00 N ATOM 0 H ARG A 2 5.005 8.593 4.344 1.00 0.00 H new ATOM 0 HA ARG A 2 3.712 8.403 6.940 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.003 6.925 4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.120 6.867 5.895 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.781 8.334 4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.881 9.491 5.486 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.927 9.990 3.457 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.649 8.395 2.788 1.00 0.00 H new ATOM 0 HE ARG A 2 0.536 9.111 1.945 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.645 11.434 4.480 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.423 12.641 4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.969 10.762 1.355 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.065 12.259 2.288 1.00 0.00 H new ATOM 43 N ASP A 3 4.305 5.750 7.127 1.00 0.00 N ATOM 44 CA ASP A 3 4.592 4.342 7.117 1.00 0.00 C ATOM 45 C ASP A 3 3.182 3.878 7.243 1.00 0.00 C ATOM 46 O ASP A 3 2.456 4.403 8.091 1.00 0.00 O ATOM 47 CB ASP A 3 5.417 3.801 8.315 1.00 0.00 C ATOM 48 CG ASP A 3 6.721 4.588 8.452 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.460 4.689 7.438 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.998 5.099 9.570 1.00 0.00 O ATOM 0 H ASP A 3 3.729 6.048 7.914 1.00 0.00 H new ATOM 0 HA ASP A 3 5.197 4.027 6.267 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.836 3.882 9.233 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.635 2.743 8.168 1.00 0.00 H new ATOM 55 N GLY A 4 2.702 3.000 6.348 1.00 0.00 N ATOM 56 CA GLY A 4 1.346 2.550 6.451 1.00 0.00 C ATOM 57 C GLY A 4 1.362 1.328 5.622 1.00 0.00 C ATOM 58 O GLY A 4 2.420 0.942 5.125 1.00 0.00 O ATOM 0 H GLY A 4 3.234 2.608 5.571 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.064 2.339 7.482 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.641 3.290 6.073 1.00 0.00 H new ATOM 62 N TYR A 5 0.170 0.757 5.356 1.00 0.00 N ATOM 63 CA TYR A 5 0.011 -0.213 4.308 1.00 0.00 C ATOM 64 C TYR A 5 -0.106 0.621 3.071 1.00 0.00 C ATOM 65 O TYR A 5 -0.726 1.681 3.136 1.00 0.00 O ATOM 66 CB TYR A 5 -1.293 -1.025 4.452 1.00 0.00 C ATOM 67 CG TYR A 5 -1.146 -2.099 5.484 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.477 -3.290 5.165 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.704 -1.949 6.766 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.391 -4.326 6.101 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.619 -2.983 7.706 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.973 -4.180 7.369 1.00 0.00 C ATOM 73 OH TYR A 5 -1.010 -5.274 8.261 1.00 0.00 O ATOM 0 H TYR A 5 -0.687 0.967 5.868 1.00 0.00 H new ATOM 0 HA TYR A 5 0.834 -0.928 4.312 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.111 -0.360 4.729 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.555 -1.471 3.493 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.026 -3.408 4.191 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.203 -1.028 7.028 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.125 -5.240 5.847 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.050 -2.858 8.688 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.886 -5.710 8.208 1.00 0.00 H new ATOM 83 N ILE A 6 0.481 0.192 1.934 1.00 0.00 N ATOM 84 CA ILE A 6 0.342 0.883 0.680 1.00 0.00 C ATOM 85 C ILE A 6 -0.864 0.268 0.032 1.00 0.00 C ATOM 86 O ILE A 6 -1.123 -0.948 0.142 1.00 0.00 O ATOM 87 CB ILE A 6 1.583 0.898 -0.224 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.433 1.856 -1.437 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.979 -0.522 -0.649 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.649 1.905 -2.370 1.00 0.00 C ATOM 0 H ILE A 6 1.060 -0.646 1.883 1.00 0.00 H new ATOM 0 HA ILE A 6 0.219 1.951 0.860 1.00 0.00 H new ATOM 0 HB ILE A 6 2.403 1.301 0.371 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.560 1.553 -2.016 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.236 2.862 -1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.861 -0.478 -1.288 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.202 -1.118 0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.156 -0.981 -1.197 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.453 2.599 -3.187 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.523 2.240 -1.811 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.837 0.911 -2.776 1.00 0.00 H new ATOM 102 N ALA A 7 -1.615 1.172 -0.629 1.00 0.00 N ATOM 103 CA ALA A 7 -2.860 0.955 -1.264 1.00 0.00 C ATOM 104 C ALA A 7 -2.682 1.549 -2.610 1.00 0.00 C ATOM 105 O ALA A 7 -1.679 2.210 -2.871 1.00 0.00 O ATOM 106 CB ALA A 7 -4.001 1.739 -0.611 1.00 0.00 C ATOM 0 H ALA A 7 -1.310 2.141 -0.720 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.113 -0.105 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.932 1.534 -1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.101 1.436 0.431 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.784 2.806 -0.659 1.00 0.00 H new ATOM 112 N GLN A 8 -3.714 1.386 -3.446 1.00 0.00 N ATOM 113 CA GLN A 8 -3.904 2.077 -4.686 1.00 0.00 C ATOM 114 C GLN A 8 -4.452 3.435 -4.299 1.00 0.00 C ATOM 115 O GLN A 8 -5.087 3.511 -3.239 1.00 0.00 O ATOM 116 CB GLN A 8 -4.983 1.382 -5.553 1.00 0.00 C ATOM 117 CG GLN A 8 -4.668 -0.091 -5.866 1.00 0.00 C ATOM 118 CD GLN A 8 -5.932 -0.742 -6.435 1.00 0.00 C ATOM 119 OE1 GLN A 8 -6.519 -0.229 -7.394 1.00 0.00 O ATOM 120 NE2 GLN A 8 -6.372 -1.878 -5.823 1.00 0.00 N ATOM 0 H GLN A 8 -4.468 0.729 -3.247 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.973 2.112 -5.251 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.942 1.438 -5.038 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.092 1.928 -6.490 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.850 -0.160 -6.583 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.346 -0.611 -4.963 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.854 -2.266 -5.034 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.219 -2.340 -6.154 1.00 0.00 H new ATOM 129 N PRO A 9 -4.289 4.506 -5.074 1.00 0.00 N ATOM 130 CA PRO A 9 -4.583 5.853 -4.600 1.00 0.00 C ATOM 131 C PRO A 9 -6.038 6.183 -4.358 1.00 0.00 C ATOM 132 O PRO A 9 -6.308 7.321 -3.979 1.00 0.00 O ATOM 133 CB PRO A 9 -4.072 6.746 -5.737 1.00 0.00 C ATOM 134 CG PRO A 9 -2.848 5.993 -6.253 1.00 0.00 C ATOM 135 CD PRO A 9 -3.325 4.542 -6.187 1.00 0.00 C ATOM 0 HA PRO A 9 -4.121 5.986 -3.622 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.823 6.874 -6.516 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.810 7.742 -5.380 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.582 6.291 -7.267 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.970 6.164 -5.630 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.792 4.238 -7.123 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.493 3.861 -6.010 1.00 0.00 H new ATOM 143 N GLU A 10 -6.987 5.241 -4.577 1.00 0.00 N ATOM 144 CA GLU A 10 -8.400 5.491 -4.469 1.00 0.00 C ATOM 145 C GLU A 10 -8.886 4.931 -3.159 1.00 0.00 C ATOM 146 O GLU A 10 -10.092 4.860 -2.930 1.00 0.00 O ATOM 147 CB GLU A 10 -9.186 4.787 -5.603 1.00 0.00 C ATOM 148 CG GLU A 10 -8.657 5.075 -7.023 1.00 0.00 C ATOM 149 CD GLU A 10 -8.774 6.561 -7.355 1.00 0.00 C ATOM 150 OE1 GLU A 10 -9.928 7.056 -7.430 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.715 7.217 -7.550 1.00 0.00 O ATOM 0 H GLU A 10 -6.764 4.280 -4.836 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.563 6.567 -4.537 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.161 3.711 -5.431 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.230 5.094 -5.549 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.616 4.762 -7.098 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.219 4.490 -7.751 1.00 0.00 H new ATOM 158 N ASN A 11 -7.937 4.512 -2.284 1.00 0.00 N ATOM 159 CA ASN A 11 -8.173 3.886 -0.995 1.00 0.00 C ATOM 160 C ASN A 11 -8.644 2.487 -1.241 1.00 0.00 C ATOM 161 O ASN A 11 -9.725 2.103 -0.809 1.00 0.00 O ATOM 162 CB ASN A 11 -9.175 4.605 -0.036 1.00 0.00 C ATOM 163 CG ASN A 11 -9.067 4.042 1.388 1.00 0.00 C ATOM 164 OD1 ASN A 11 -7.974 3.650 1.812 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.175 4.051 2.180 1.00 0.00 N ATOM 0 H ASN A 11 -6.942 4.615 -2.486 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.220 3.938 -0.469 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.970 5.676 -0.025 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.193 4.479 -0.405 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.114 3.730 3.146 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.066 4.379 1.807 1.00 0.00 H new ATOM 172 N CYS A 12 -7.846 1.683 -1.954 1.00 0.00 N ATOM 173 CA CYS A 12 -8.226 0.321 -2.237 1.00 0.00 C ATOM 174 C CYS A 12 -6.895 -0.324 -2.105 1.00 0.00 C ATOM 175 O CYS A 12 -5.939 0.258 -2.602 1.00 0.00 O ATOM 176 CB CYS A 12 -8.748 0.081 -3.682 1.00 0.00 C ATOM 177 SG CYS A 12 -10.039 1.256 -4.207 1.00 0.00 S ATOM 0 H CYS A 12 -6.943 1.962 -2.337 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.039 -0.030 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.910 0.144 -4.376 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.143 -0.932 -3.751 1.00 0.00 H new ATOM 182 N VAL A 13 -6.761 -1.489 -1.429 1.00 0.00 N ATOM 183 CA VAL A 13 -5.463 -2.067 -1.149 1.00 0.00 C ATOM 184 C VAL A 13 -4.695 -2.394 -2.410 1.00 0.00 C ATOM 185 O VAL A 13 -5.260 -2.717 -3.458 1.00 0.00 O ATOM 186 CB VAL A 13 -5.512 -3.292 -0.246 1.00 0.00 C ATOM 187 CG1 VAL A 13 -5.673 -2.832 1.209 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.638 -4.257 -0.658 1.00 0.00 C ATOM 0 H VAL A 13 -7.548 -2.033 -1.075 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.934 -1.286 -0.603 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.579 -3.846 -0.348 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.709 -3.703 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.827 -2.203 1.488 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.597 -2.263 1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.641 -5.119 0.010 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.598 -3.745 -0.594 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.473 -4.592 -1.682 1.00 0.00 H new ATOM 198 N TYR A 14 -3.350 -2.294 -2.319 1.00 0.00 N ATOM 199 CA TYR A 14 -2.454 -2.619 -3.390 1.00 0.00 C ATOM 200 C TYR A 14 -2.096 -3.989 -2.950 1.00 0.00 C ATOM 201 O TYR A 14 -1.855 -4.170 -1.763 1.00 0.00 O ATOM 202 CB TYR A 14 -1.172 -1.734 -3.445 1.00 0.00 C ATOM 203 CG TYR A 14 -0.960 -1.027 -4.765 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.322 -1.587 -6.008 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.348 0.235 -4.766 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.142 -0.871 -7.199 1.00 0.00 C ATOM 207 CE2 TYR A 14 -0.198 0.973 -5.943 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.602 0.423 -7.163 1.00 0.00 C ATOM 209 OH TYR A 14 -0.435 1.178 -8.343 1.00 0.00 O ATOM 0 H TYR A 14 -2.874 -1.977 -1.474 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.886 -2.492 -4.383 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.225 -0.989 -2.651 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.304 -2.359 -3.238 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.743 -2.581 -6.042 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.016 0.646 -3.836 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.419 -1.315 -8.144 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.228 1.965 -5.910 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.048 2.050 -8.121 1.00 0.00 H new ATOM 219 N HIS A 15 -2.134 -4.995 -3.841 1.00 0.00 N ATOM 220 CA HIS A 15 -2.068 -6.358 -3.397 1.00 0.00 C ATOM 221 C HIS A 15 -0.629 -6.758 -3.366 1.00 0.00 C ATOM 222 O HIS A 15 0.277 -5.953 -3.582 1.00 0.00 O ATOM 223 CB HIS A 15 -2.925 -7.315 -4.255 1.00 0.00 C ATOM 224 CG HIS A 15 -4.394 -7.127 -3.979 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.135 -6.076 -4.450 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.203 -7.855 -3.173 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.359 -6.169 -3.947 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.426 -7.241 -3.169 1.00 0.00 N ATOM 0 H HIS A 15 -2.209 -4.873 -4.851 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.497 -6.432 -2.398 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.725 -7.138 -5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.642 -8.347 -4.046 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.934 -8.752 -2.635 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.170 -5.482 -4.140 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.249 -7.555 -2.655 1.00 0.00 H new ATOM 237 N CYS A 16 -0.385 -8.033 -3.061 1.00 0.00 N ATOM 238 CA CYS A 16 0.907 -8.582 -2.901 1.00 0.00 C ATOM 239 C CYS A 16 0.578 -9.930 -3.415 1.00 0.00 C ATOM 240 O CYS A 16 -0.591 -10.322 -3.406 1.00 0.00 O ATOM 241 CB CYS A 16 1.349 -8.650 -1.416 1.00 0.00 C ATOM 242 SG CYS A 16 2.791 -9.719 -1.098 1.00 0.00 S ATOM 0 H CYS A 16 -1.130 -8.715 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 16 1.723 -8.039 -3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.579 -7.641 -1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.511 -9.007 -0.818 1.00 0.00 H new ATOM 247 N PHE A 17 1.605 -10.652 -3.874 1.00 0.00 N ATOM 248 CA PHE A 17 1.533 -12.014 -4.265 1.00 0.00 C ATOM 249 C PHE A 17 2.487 -12.551 -3.228 1.00 0.00 C ATOM 250 O PHE A 17 3.656 -12.160 -3.322 1.00 0.00 O ATOM 251 CB PHE A 17 2.094 -12.206 -5.702 1.00 0.00 C ATOM 252 CG PHE A 17 1.508 -11.191 -6.670 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.119 -10.949 -6.749 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.364 -10.439 -7.499 1.00 0.00 C ATOM 255 CE1 PHE A 17 -0.391 -9.988 -7.632 1.00 0.00 C ATOM 256 CE2 PHE A 17 1.857 -9.480 -8.384 1.00 0.00 C ATOM 257 CZ PHE A 17 0.477 -9.257 -8.451 1.00 0.00 C ATOM 0 H PHE A 17 2.541 -10.260 -3.978 1.00 0.00 H new ATOM 0 HA PHE A 17 0.543 -12.469 -4.302 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.180 -12.110 -5.686 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.869 -13.214 -6.050 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.558 -11.511 -6.122 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.430 -10.605 -7.451 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.455 -9.811 -7.681 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.528 -8.914 -9.013 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.082 -8.521 -9.135 1.00 0.00 H new ATOM 267 N PRO A 18 2.102 -13.331 -2.205 1.00 0.00 N ATOM 268 CA PRO A 18 2.942 -13.538 -1.030 1.00 0.00 C ATOM 269 C PRO A 18 4.279 -14.158 -1.340 1.00 0.00 C ATOM 270 O PRO A 18 4.339 -15.291 -1.812 1.00 0.00 O ATOM 271 CB PRO A 18 2.094 -14.424 -0.118 1.00 0.00 C ATOM 272 CG PRO A 18 0.684 -13.879 -0.350 1.00 0.00 C ATOM 273 CD PRO A 18 0.691 -13.533 -1.846 1.00 0.00 C ATOM 0 HA PRO A 18 3.213 -12.589 -0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.172 -15.477 -0.388 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.396 -14.339 0.926 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.080 -14.619 -0.110 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.483 -13.003 0.266 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.249 -14.337 -2.435 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.105 -12.635 -2.042 1.00 0.00 H new ATOM 281 N GLY A 19 5.353 -13.387 -1.107 1.00 0.00 N ATOM 282 CA GLY A 19 6.659 -13.647 -1.635 1.00 0.00 C ATOM 283 C GLY A 19 7.232 -12.270 -1.639 1.00 0.00 C ATOM 284 O GLY A 19 8.357 -12.061 -1.190 1.00 0.00 O ATOM 0 H GLY A 19 5.313 -12.548 -0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.230 -14.332 -1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.623 -14.084 -2.633 1.00 0.00 H new ATOM 288 N SER A 20 6.386 -11.307 -2.082 1.00 0.00 N ATOM 289 CA SER A 20 6.553 -9.871 -1.971 1.00 0.00 C ATOM 290 C SER A 20 7.149 -9.303 -3.214 1.00 0.00 C ATOM 291 O SER A 20 7.679 -8.200 -3.189 1.00 0.00 O ATOM 292 CB SER A 20 7.354 -9.314 -0.761 1.00 0.00 C ATOM 293 OG SER A 20 6.893 -9.887 0.454 1.00 0.00 O ATOM 0 H SER A 20 5.516 -11.550 -2.556 1.00 0.00 H new ATOM 0 HA SER A 20 5.526 -9.549 -1.802 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.415 -9.529 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.252 -8.230 -0.719 1.00 0.00 H new ATOM 0 HG SER A 20 5.951 -9.653 0.589 1.00 0.00 H new ATOM 299 N SER A 21 7.030 -10.011 -4.351 1.00 0.00 N ATOM 300 CA SER A 21 7.633 -9.671 -5.616 1.00 0.00 C ATOM 301 C SER A 21 7.001 -8.425 -6.178 1.00 0.00 C ATOM 302 O SER A 21 7.660 -7.433 -6.509 1.00 0.00 O ATOM 303 CB SER A 21 7.415 -10.866 -6.578 1.00 0.00 C ATOM 304 OG SER A 21 6.182 -11.533 -6.276 1.00 0.00 O ATOM 0 H SER A 21 6.483 -10.871 -4.397 1.00 0.00 H new ATOM 0 HA SER A 21 8.698 -9.476 -5.489 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.402 -10.513 -7.609 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.245 -11.567 -6.492 1.00 0.00 H new ATOM 0 HG SER A 21 6.358 -12.292 -5.681 1.00 0.00 H new ATOM 310 N GLY A 22 5.656 -8.444 -6.257 1.00 0.00 N ATOM 311 CA GLY A 22 4.880 -7.323 -6.734 1.00 0.00 C ATOM 312 C GLY A 22 4.983 -6.189 -5.762 1.00 0.00 C ATOM 313 O GLY A 22 5.098 -5.033 -6.153 1.00 0.00 O ATOM 0 H GLY A 22 5.091 -9.249 -5.986 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.241 -7.009 -7.714 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.837 -7.616 -6.857 1.00 0.00 H new ATOM 317 N CYS A 23 4.987 -6.518 -4.453 1.00 0.00 N ATOM 318 CA CYS A 23 5.018 -5.559 -3.373 1.00 0.00 C ATOM 319 C CYS A 23 6.326 -4.820 -3.379 1.00 0.00 C ATOM 320 O CYS A 23 6.313 -3.597 -3.350 1.00 0.00 O ATOM 321 CB CYS A 23 4.759 -6.223 -1.999 1.00 0.00 C ATOM 322 SG CYS A 23 4.667 -5.121 -0.549 1.00 0.00 S ATOM 0 H CYS A 23 4.968 -7.485 -4.130 1.00 0.00 H new ATOM 0 HA CYS A 23 4.209 -4.846 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.823 -6.778 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.550 -6.952 -1.821 1.00 0.00 H new ATOM 327 N ASP A 24 7.480 -5.525 -3.475 1.00 0.00 N ATOM 328 CA ASP A 24 8.812 -4.954 -3.590 1.00 0.00 C ATOM 329 C ASP A 24 8.855 -3.977 -4.738 1.00 0.00 C ATOM 330 O ASP A 24 9.258 -2.827 -4.581 1.00 0.00 O ATOM 331 CB ASP A 24 9.876 -6.068 -3.831 1.00 0.00 C ATOM 332 CG ASP A 24 11.333 -5.594 -3.820 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.611 -4.477 -3.309 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.193 -6.370 -4.316 1.00 0.00 O ATOM 0 H ASP A 24 7.491 -6.545 -3.473 1.00 0.00 H new ATOM 0 HA ASP A 24 9.041 -4.441 -2.656 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.755 -6.835 -3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.672 -6.541 -4.792 1.00 0.00 H new ATOM 339 N THR A 25 8.365 -4.420 -5.910 1.00 0.00 N ATOM 340 CA THR A 25 8.318 -3.630 -7.119 1.00 0.00 C ATOM 341 C THR A 25 7.472 -2.381 -6.930 1.00 0.00 C ATOM 342 O THR A 25 7.945 -1.274 -7.189 1.00 0.00 O ATOM 343 CB THR A 25 7.768 -4.449 -8.273 1.00 0.00 C ATOM 344 OG1 THR A 25 8.452 -5.697 -8.381 1.00 0.00 O ATOM 345 CG2 THR A 25 7.923 -3.692 -9.608 1.00 0.00 C ATOM 0 H THR A 25 7.986 -5.360 -6.029 1.00 0.00 H new ATOM 0 HA THR A 25 9.339 -3.325 -7.350 1.00 0.00 H new ATOM 0 HB THR A 25 6.711 -4.624 -8.070 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.092 -6.325 -7.721 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.522 -4.299 -10.419 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.379 -2.749 -9.557 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.978 -3.492 -9.792 1.00 0.00 H new ATOM 353 N LEU A 26 6.210 -2.533 -6.455 1.00 0.00 N ATOM 354 CA LEU A 26 5.242 -1.463 -6.303 1.00 0.00 C ATOM 355 C LEU A 26 5.706 -0.490 -5.271 1.00 0.00 C ATOM 356 O LEU A 26 5.656 0.725 -5.463 1.00 0.00 O ATOM 357 CB LEU A 26 3.860 -1.975 -5.831 1.00 0.00 C ATOM 358 CG LEU A 26 3.051 -2.698 -6.928 1.00 0.00 C ATOM 359 CD1 LEU A 26 1.935 -3.560 -6.310 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.495 -1.712 -7.974 1.00 0.00 C ATOM 0 H LEU A 26 5.845 -3.440 -6.163 1.00 0.00 H new ATOM 0 HA LEU A 26 5.148 -1.004 -7.287 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.003 -2.655 -4.992 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.278 -1.131 -5.461 1.00 0.00 H new ATOM 0 HG LEU A 26 3.733 -3.365 -7.455 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.379 -4.059 -7.104 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.376 -4.307 -5.650 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.259 -2.924 -5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.932 -2.261 -8.729 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.839 -0.993 -7.484 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.321 -1.183 -8.451 1.00 0.00 H new ATOM 372 N CYS A 27 6.204 -1.016 -4.139 1.00 0.00 N ATOM 373 CA CYS A 27 6.708 -0.215 -3.060 1.00 0.00 C ATOM 374 C CYS A 27 7.889 0.582 -3.528 1.00 0.00 C ATOM 375 O CYS A 27 7.962 1.783 -3.271 1.00 0.00 O ATOM 376 CB CYS A 27 7.125 -1.067 -1.837 1.00 0.00 C ATOM 377 SG CYS A 27 7.291 -0.087 -0.330 1.00 0.00 S ATOM 0 H CYS A 27 6.259 -2.020 -3.966 1.00 0.00 H new ATOM 0 HA CYS A 27 5.900 0.446 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.385 -1.851 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.073 -1.562 -2.050 1.00 0.00 H new ATOM 382 N LYS A 28 8.823 -0.055 -4.268 1.00 0.00 N ATOM 383 CA LYS A 28 10.050 0.596 -4.670 1.00 0.00 C ATOM 384 C LYS A 28 9.766 1.670 -5.682 1.00 0.00 C ATOM 385 O LYS A 28 10.325 2.764 -5.608 1.00 0.00 O ATOM 386 CB LYS A 28 11.066 -0.412 -5.255 1.00 0.00 C ATOM 387 CG LYS A 28 12.443 0.164 -5.629 1.00 0.00 C ATOM 388 CD LYS A 28 13.515 -0.923 -5.824 1.00 0.00 C ATOM 389 CE LYS A 28 13.166 -1.950 -6.914 1.00 0.00 C ATOM 390 NZ LYS A 28 14.232 -2.971 -7.056 1.00 0.00 N ATOM 0 H LYS A 28 8.733 -1.019 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 28 10.489 1.043 -3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.213 -1.213 -4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.629 -0.864 -6.145 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.351 0.745 -6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.768 0.851 -4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.461 -0.445 -6.077 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.665 -1.446 -4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.223 -2.438 -6.668 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.021 -1.438 -7.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.967 -3.649 -7.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.126 -2.506 -7.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.352 -3.475 -6.154 1.00 0.00 H new ATOM 404 N GLU A 29 8.867 1.395 -6.655 1.00 0.00 N ATOM 405 CA GLU A 29 8.587 2.336 -7.717 1.00 0.00 C ATOM 406 C GLU A 29 7.745 3.485 -7.232 1.00 0.00 C ATOM 407 O GLU A 29 7.824 4.575 -7.796 1.00 0.00 O ATOM 408 CB GLU A 29 7.915 1.708 -8.967 1.00 0.00 C ATOM 409 CG GLU A 29 6.476 1.208 -8.765 1.00 0.00 C ATOM 410 CD GLU A 29 6.001 0.447 -10.000 1.00 0.00 C ATOM 411 OE1 GLU A 29 5.884 1.090 -11.077 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.743 -0.781 -9.881 1.00 0.00 O ATOM 0 H GLU A 29 8.335 0.527 -6.710 1.00 0.00 H new ATOM 0 HA GLU A 29 9.569 2.695 -8.026 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.915 2.448 -9.768 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.527 0.872 -9.305 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.428 0.560 -7.890 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.814 2.052 -8.573 1.00 0.00 H new ATOM 419 N LYS A 30 6.913 3.281 -6.178 1.00 0.00 N ATOM 420 CA LYS A 30 6.079 4.338 -5.648 1.00 0.00 C ATOM 421 C LYS A 30 6.871 5.147 -4.653 1.00 0.00 C ATOM 422 O LYS A 30 6.597 6.323 -4.415 1.00 0.00 O ATOM 423 CB LYS A 30 4.778 3.800 -5.002 1.00 0.00 C ATOM 424 CG LYS A 30 3.620 4.813 -4.977 1.00 0.00 C ATOM 425 CD LYS A 30 3.110 5.337 -6.337 1.00 0.00 C ATOM 426 CE LYS A 30 2.355 4.321 -7.218 1.00 0.00 C ATOM 427 NZ LYS A 30 3.257 3.363 -7.904 1.00 0.00 N ATOM 0 H LYS A 30 6.818 2.388 -5.694 1.00 0.00 H new ATOM 0 HA LYS A 30 5.772 4.971 -6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.457 2.911 -5.545 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.995 3.488 -3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.780 4.353 -4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.934 5.670 -4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.452 6.186 -6.152 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.964 5.712 -6.902 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.649 3.767 -6.600 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.771 4.859 -7.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.881 3.148 -8.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.204 3.782 -7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.319 2.486 -7.349 1.00 0.00 H new ATOM 441 N GLY A 31 7.920 4.529 -4.076 1.00 0.00 N ATOM 442 CA GLY A 31 8.971 5.251 -3.408 1.00 0.00 C ATOM 443 C GLY A 31 8.871 5.028 -1.944 1.00 0.00 C ATOM 444 O GLY A 31 9.022 5.960 -1.157 1.00 0.00 O ATOM 0 H GLY A 31 8.044 3.517 -4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.943 4.919 -3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.894 6.315 -3.631 1.00 0.00 H new ATOM 448 N GLY A 32 8.620 3.766 -1.544 1.00 0.00 N ATOM 449 CA GLY A 32 8.788 3.319 -0.190 1.00 0.00 C ATOM 450 C GLY A 32 10.115 2.640 -0.189 1.00 0.00 C ATOM 451 O GLY A 32 10.571 2.140 -1.219 1.00 0.00 O ATOM 0 H GLY A 32 8.292 3.037 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.768 4.154 0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.991 2.636 0.105 1.00 0.00 H new ATOM 455 N THR A 33 10.788 2.635 0.975 1.00 0.00 N ATOM 456 CA THR A 33 12.164 2.236 1.075 1.00 0.00 C ATOM 457 C THR A 33 12.204 0.746 1.283 1.00 0.00 C ATOM 458 O THR A 33 12.995 0.036 0.666 1.00 0.00 O ATOM 459 CB THR A 33 12.861 2.981 2.208 1.00 0.00 C ATOM 460 OG1 THR A 33 12.109 2.915 3.422 1.00 0.00 O ATOM 461 CG2 THR A 33 12.993 4.460 1.784 1.00 0.00 C ATOM 0 H THR A 33 10.373 2.912 1.864 1.00 0.00 H new ATOM 0 HA THR A 33 12.699 2.488 0.159 1.00 0.00 H new ATOM 0 HB THR A 33 13.833 2.523 2.390 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.584 3.401 4.128 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.489 5.022 2.575 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.581 4.525 0.869 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.002 4.878 1.608 1.00 0.00 H new ATOM 469 N SER A 34 11.330 0.257 2.180 1.00 0.00 N ATOM 470 CA SER A 34 11.226 -1.134 2.504 1.00 0.00 C ATOM 471 C SER A 34 9.770 -1.382 2.352 1.00 0.00 C ATOM 472 O SER A 34 8.984 -0.437 2.473 1.00 0.00 O ATOM 473 CB SER A 34 11.604 -1.431 3.969 1.00 0.00 C ATOM 474 OG SER A 34 12.885 -0.888 4.251 1.00 0.00 O ATOM 0 H SER A 34 10.676 0.845 2.696 1.00 0.00 H new ATOM 0 HA SER A 34 11.886 -1.743 1.886 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.860 -1.002 4.641 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.608 -2.507 4.143 1.00 0.00 H new ATOM 0 HG SER A 34 13.122 -1.076 5.183 1.00 0.00 H new ATOM 480 N GLY A 35 9.371 -2.645 2.123 1.00 0.00 N ATOM 481 CA GLY A 35 8.002 -2.980 1.989 1.00 0.00 C ATOM 482 C GLY A 35 8.108 -4.428 2.234 1.00 0.00 C ATOM 483 O GLY A 35 9.205 -4.980 2.131 1.00 0.00 O ATOM 0 H GLY A 35 10.009 -3.436 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.369 -2.473 2.717 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.604 -2.746 1.002 1.00 0.00 H new ATOM 487 N HIS A 36 6.983 -5.052 2.594 1.00 0.00 N ATOM 488 CA HIS A 36 6.866 -6.439 2.909 1.00 0.00 C ATOM 489 C HIS A 36 5.384 -6.516 2.808 1.00 0.00 C ATOM 490 O HIS A 36 4.755 -5.483 2.565 1.00 0.00 O ATOM 491 CB HIS A 36 7.350 -6.848 4.325 1.00 0.00 C ATOM 492 CG HIS A 36 6.788 -6.022 5.458 1.00 0.00 C ATOM 493 ND1 HIS A 36 7.510 -5.048 6.098 1.00 0.00 N ATOM 494 CD2 HIS A 36 5.579 -6.084 6.064 1.00 0.00 C ATOM 495 CE1 HIS A 36 6.760 -4.543 7.070 1.00 0.00 C ATOM 496 NE2 HIS A 36 5.582 -5.155 7.070 1.00 0.00 N ATOM 0 H HIS A 36 6.094 -4.558 2.671 1.00 0.00 H new ATOM 0 HA HIS A 36 7.470 -7.097 2.284 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.089 -7.893 4.493 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.438 -6.783 4.353 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.764 -6.743 5.803 1.00 0.00 H new ATOM 0 HE1 HIS A 36 7.060 -3.760 7.751 1.00 0.00 H new ATOM 0 HE2 HIS A 36 4.811 -4.966 7.710 1.00 0.00 H new ATOM 505 N CYS A 37 4.769 -7.702 2.963 1.00 0.00 N ATOM 506 CA CYS A 37 3.348 -7.827 2.734 1.00 0.00 C ATOM 507 C CYS A 37 2.687 -8.064 4.038 1.00 0.00 C ATOM 508 O CYS A 37 3.349 -8.381 5.024 1.00 0.00 O ATOM 509 CB CYS A 37 2.996 -8.981 1.786 1.00 0.00 C ATOM 510 SG CYS A 37 3.852 -8.673 0.230 1.00 0.00 S ATOM 0 H CYS A 37 5.237 -8.564 3.241 1.00 0.00 H new ATOM 0 HA CYS A 37 3.004 -6.906 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.304 -9.936 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.919 -9.034 1.628 1.00 0.00 H new ATOM 515 N GLY A 38 1.349 -7.911 4.064 1.00 0.00 N ATOM 516 CA GLY A 38 0.585 -8.096 5.251 1.00 0.00 C ATOM 517 C GLY A 38 -0.791 -7.925 4.721 1.00 0.00 C ATOM 518 O GLY A 38 -0.979 -7.893 3.501 1.00 0.00 O ATOM 0 H GLY A 38 0.794 -7.655 3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.739 -9.080 5.693 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.827 -7.361 6.018 1.00 0.00 H new ATOM 522 N PHE A 39 -1.778 -7.813 5.630 1.00 0.00 N ATOM 523 CA PHE A 39 -3.181 -7.796 5.335 1.00 0.00 C ATOM 524 C PHE A 39 -3.634 -6.592 6.097 1.00 0.00 C ATOM 525 O PHE A 39 -3.166 -6.393 7.225 1.00 0.00 O ATOM 526 CB PHE A 39 -3.862 -9.070 5.919 1.00 0.00 C ATOM 527 CG PHE A 39 -5.218 -9.392 5.345 1.00 0.00 C ATOM 528 CD1 PHE A 39 -6.381 -8.760 5.816 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.346 -10.420 4.393 1.00 0.00 C ATOM 530 CE1 PHE A 39 -7.643 -9.154 5.354 1.00 0.00 C ATOM 531 CE2 PHE A 39 -6.604 -10.814 3.928 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.757 -10.187 4.415 1.00 0.00 C ATOM 0 H PHE A 39 -1.586 -7.729 6.628 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.414 -7.772 4.270 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.203 -9.923 5.754 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.961 -8.948 6.998 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -6.301 -7.963 6.541 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.461 -10.911 4.017 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -8.530 -8.660 5.722 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.686 -11.602 3.194 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.731 -10.499 4.068 1.00 0.00 H new ATOM 542 N LYS A 40 -4.532 -5.767 5.510 1.00 0.00 N ATOM 543 CA LYS A 40 -5.112 -4.648 6.207 1.00 0.00 C ATOM 544 C LYS A 40 -6.517 -5.094 6.440 1.00 0.00 C ATOM 545 O LYS A 40 -7.307 -5.238 5.506 1.00 0.00 O ATOM 546 CB LYS A 40 -5.097 -3.310 5.419 1.00 0.00 C ATOM 547 CG LYS A 40 -5.560 -2.080 6.235 1.00 0.00 C ATOM 548 CD LYS A 40 -7.078 -1.813 6.233 1.00 0.00 C ATOM 549 CE LYS A 40 -7.502 -0.694 7.198 1.00 0.00 C ATOM 550 NZ LYS A 40 -8.941 -0.379 7.052 1.00 0.00 N ATOM 0 H LYS A 40 -4.857 -5.876 4.549 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.542 -4.417 7.107 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.086 -3.129 5.055 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.738 -3.411 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.233 -2.207 7.267 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.053 -1.197 5.846 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.392 -1.550 5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.601 -2.731 6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.296 -0.998 8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.910 0.200 7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.055 0.633 6.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.342 -0.941 6.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.438 -0.607 7.937 1.00 0.00 H new ATOM 564 N VAL A 41 -6.885 -5.340 7.711 1.00 0.00 N ATOM 565 CA VAL A 41 -8.188 -5.862 8.032 1.00 0.00 C ATOM 566 C VAL A 41 -9.118 -4.677 8.009 1.00 0.00 C ATOM 567 O VAL A 41 -8.893 -3.681 8.691 1.00 0.00 O ATOM 568 CB VAL A 41 -8.247 -6.602 9.360 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.554 -7.418 9.411 1.00 0.00 C ATOM 570 CG2 VAL A 41 -7.022 -7.537 9.488 1.00 0.00 C ATOM 0 H VAL A 41 -6.284 -5.179 8.519 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.473 -6.622 7.304 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.229 -5.894 10.188 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.611 -7.955 10.358 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.407 -6.745 9.323 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.569 -8.132 8.588 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.066 -8.066 10.440 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.028 -8.259 8.671 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.107 -6.946 9.443 1.00 0.00 H new ATOM 580 N GLY A 42 -10.142 -4.738 7.136 1.00 0.00 N ATOM 581 CA GLY A 42 -10.942 -3.588 6.803 1.00 0.00 C ATOM 582 C GLY A 42 -10.798 -3.372 5.332 1.00 0.00 C ATOM 583 O GLY A 42 -11.474 -2.526 4.756 1.00 0.00 O ATOM 0 H GLY A 42 -10.421 -5.592 6.654 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.986 -3.754 7.069 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.607 -2.711 7.357 1.00 0.00 H new ATOM 587 N HIS A 43 -9.899 -4.129 4.669 1.00 0.00 N ATOM 588 CA HIS A 43 -9.882 -4.177 3.232 1.00 0.00 C ATOM 589 C HIS A 43 -9.623 -5.604 2.860 1.00 0.00 C ATOM 590 O HIS A 43 -10.543 -6.335 2.497 1.00 0.00 O ATOM 591 CB HIS A 43 -8.793 -3.284 2.595 1.00 0.00 C ATOM 592 CG HIS A 43 -9.156 -1.831 2.458 1.00 0.00 C ATOM 593 ND1 HIS A 43 -10.198 -1.397 1.681 1.00 0.00 N ATOM 594 CD2 HIS A 43 -8.482 -0.731 2.868 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.149 -0.073 1.621 1.00 0.00 C ATOM 596 NE2 HIS A 43 -9.117 0.356 2.331 1.00 0.00 N ATOM 0 H HIS A 43 -9.189 -4.704 5.122 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.835 -3.801 2.859 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -7.886 -3.360 3.195 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.555 -3.677 1.607 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -7.607 -0.714 3.501 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.841 0.555 1.079 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -8.842 1.330 2.456 1.00 0.00 H new ATOM 605 N GLY A 44 -8.354 -6.050 2.919 1.00 0.00 N ATOM 606 CA GLY A 44 -7.982 -7.291 2.324 1.00 0.00 C ATOM 607 C GLY A 44 -6.496 -7.299 2.396 1.00 0.00 C ATOM 608 O GLY A 44 -5.904 -6.527 3.155 1.00 0.00 O ATOM 0 H GLY A 44 -7.591 -5.552 3.377 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.411 -8.136 2.863 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.331 -7.359 1.294 1.00 0.00 H new ATOM 612 N LEU A 45 -5.877 -8.168 1.566 1.00 0.00 N ATOM 613 CA LEU A 45 -4.454 -8.380 1.426 1.00 0.00 C ATOM 614 C LEU A 45 -3.866 -7.112 0.868 1.00 0.00 C ATOM 615 O LEU A 45 -4.445 -6.551 -0.062 1.00 0.00 O ATOM 616 CB LEU A 45 -4.194 -9.541 0.426 1.00 0.00 C ATOM 617 CG LEU A 45 -2.737 -10.045 0.297 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.234 -10.744 1.574 1.00 0.00 C ATOM 619 CD2 LEU A 45 -2.605 -10.989 -0.916 1.00 0.00 C ATOM 0 H LEU A 45 -6.412 -8.772 0.942 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.007 -8.634 2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.820 -10.385 0.717 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.530 -9.220 -0.560 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.109 -9.167 0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.207 -11.077 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.272 -10.046 2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.867 -11.605 1.791 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.575 -11.337 -0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.268 -11.844 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.879 -10.454 -1.825 1.00 0.00 H new ATOM 631 N ALA A 46 -2.748 -6.606 1.436 1.00 0.00 N ATOM 632 CA ALA A 46 -2.306 -5.265 1.148 1.00 0.00 C ATOM 633 C ALA A 46 -0.837 -5.371 0.919 1.00 0.00 C ATOM 634 O ALA A 46 -0.306 -6.481 0.956 1.00 0.00 O ATOM 635 CB ALA A 46 -2.595 -4.297 2.309 1.00 0.00 C ATOM 0 H ALA A 46 -2.154 -7.118 2.088 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.836 -4.863 0.284 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.245 -3.299 2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.668 -4.267 2.499 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.078 -4.639 3.205 1.00 0.00 H new ATOM 641 N CYS A 47 -0.122 -4.240 0.695 1.00 0.00 N ATOM 642 CA CYS A 47 1.319 -4.321 0.575 1.00 0.00 C ATOM 643 C CYS A 47 1.687 -3.328 1.624 1.00 0.00 C ATOM 644 O CYS A 47 0.881 -2.445 1.903 1.00 0.00 O ATOM 645 CB CYS A 47 1.799 -3.985 -0.871 1.00 0.00 C ATOM 646 SG CYS A 47 3.551 -3.531 -1.125 1.00 0.00 S ATOM 0 H CYS A 47 -0.518 -3.305 0.600 1.00 0.00 H new ATOM 0 HA CYS A 47 1.778 -5.299 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.586 -4.849 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.187 -3.163 -1.241 1.00 0.00 H new ATOM 651 N TRP A 48 2.856 -3.454 2.288 1.00 0.00 N ATOM 652 CA TRP A 48 3.282 -2.515 3.302 1.00 0.00 C ATOM 653 C TRP A 48 4.380 -1.746 2.642 1.00 0.00 C ATOM 654 O TRP A 48 5.047 -2.275 1.752 1.00 0.00 O ATOM 655 CB TRP A 48 3.786 -3.189 4.618 1.00 0.00 C ATOM 656 CG TRP A 48 4.365 -2.268 5.688 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.654 -1.826 5.810 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.626 -1.658 6.766 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.763 -0.961 6.870 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.532 -0.832 7.467 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.296 -1.753 7.154 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.114 -0.077 8.559 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.875 -1.001 8.260 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.771 -0.170 8.951 1.00 0.00 C ATOM 0 H TRP A 48 3.517 -4.214 2.124 1.00 0.00 H new ATOM 0 HA TRP A 48 2.447 -1.896 3.631 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.954 -3.739 5.058 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.548 -3.922 4.353 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.470 -2.116 5.164 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.618 -0.491 7.166 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.605 -2.388 6.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.804 0.562 9.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.847 -1.062 8.585 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.421 0.405 9.796 1.00 0.00 H new ATOM 675 N CYS A 49 4.593 -0.482 3.079 1.00 0.00 N ATOM 676 CA CYS A 49 5.732 0.277 2.671 1.00 0.00 C ATOM 677 C CYS A 49 6.101 1.060 3.875 1.00 0.00 C ATOM 678 O CYS A 49 5.246 1.420 4.682 1.00 0.00 O ATOM 679 CB CYS A 49 5.461 1.311 1.567 1.00 0.00 C ATOM 680 SG CYS A 49 5.396 0.577 -0.078 1.00 0.00 S ATOM 0 H CYS A 49 3.969 0.010 3.718 1.00 0.00 H new ATOM 0 HA CYS A 49 6.480 -0.413 2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.517 1.816 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.241 2.072 1.589 1.00 0.00 H new ATOM 685 N ASN A 50 7.405 1.358 3.988 1.00 0.00 N ATOM 686 CA ASN A 50 7.930 2.243 4.986 1.00 0.00 C ATOM 687 C ASN A 50 8.478 3.363 4.167 1.00 0.00 C ATOM 688 O ASN A 50 9.077 3.118 3.122 1.00 0.00 O ATOM 689 CB ASN A 50 9.097 1.623 5.807 1.00 0.00 C ATOM 690 CG ASN A 50 8.678 1.444 7.270 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.839 0.586 7.572 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.258 2.268 8.191 1.00 0.00 N ATOM 0 H ASN A 50 8.118 0.974 3.368 1.00 0.00 H new ATOM 0 HA ASN A 50 7.166 2.513 5.715 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.379 0.660 5.381 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.975 2.267 5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.004 2.191 9.176 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.945 2.961 7.894 1.00 0.00 H new ATOM 699 N ALA A 51 8.290 4.607 4.658 1.00 0.00 N ATOM 700 CA ALA A 51 8.847 5.833 4.152 1.00 0.00 C ATOM 701 C ALA A 51 8.293 6.175 2.805 1.00 0.00 C ATOM 702 O ALA A 51 9.040 6.381 1.852 1.00 0.00 O ATOM 703 CB ALA A 51 10.387 5.888 4.131 1.00 0.00 C ATOM 0 H ALA A 51 7.701 4.768 5.475 1.00 0.00 H new ATOM 0 HA ALA A 51 8.536 6.588 4.874 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.711 6.850 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.769 5.766 5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.771 5.087 3.500 1.00 0.00 H new ATOM 709 N LEU A 52 6.950 6.284 2.717 1.00 0.00 N ATOM 710 CA LEU A 52 6.319 6.725 1.496 1.00 0.00 C ATOM 711 C LEU A 52 6.148 8.200 1.677 1.00 0.00 C ATOM 712 O LEU A 52 5.711 8.600 2.755 1.00 0.00 O ATOM 713 CB LEU A 52 4.908 6.146 1.231 1.00 0.00 C ATOM 714 CG LEU A 52 4.920 4.728 0.625 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.522 4.103 0.698 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.427 4.680 -0.830 1.00 0.00 C ATOM 0 H LEU A 52 6.305 6.071 3.478 1.00 0.00 H new ATOM 0 HA LEU A 52 6.938 6.403 0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.352 6.126 2.168 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.372 6.814 0.557 1.00 0.00 H new ATOM 0 HG LEU A 52 5.625 4.154 1.226 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.548 3.103 0.266 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.205 4.041 1.739 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.818 4.721 0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.407 3.651 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.785 5.296 -1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.448 5.059 -0.872 1.00 0.00 H new ATOM 728 N PRO A 53 6.468 9.050 0.719 1.00 0.00 N ATOM 729 CA PRO A 53 6.277 10.476 0.858 1.00 0.00 C ATOM 730 C PRO A 53 4.814 10.823 0.719 1.00 0.00 C ATOM 731 O PRO A 53 3.989 9.971 0.393 1.00 0.00 O ATOM 732 CB PRO A 53 7.116 11.072 -0.281 1.00 0.00 C ATOM 733 CG PRO A 53 7.161 9.981 -1.358 1.00 0.00 C ATOM 734 CD PRO A 53 7.089 8.685 -0.557 1.00 0.00 C ATOM 0 HA PRO A 53 6.581 10.862 1.831 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.665 11.987 -0.665 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.118 11.330 0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.327 10.069 -2.054 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.076 10.037 -1.948 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.499 7.932 -1.080 1.00 0.00 H new ATOM 0 HD3 PRO A 53 8.082 8.262 -0.404 1.00 0.00 H new ATOM 742 N ASP A 54 4.492 12.104 0.962 1.00 0.00 N ATOM 743 CA ASP A 54 3.152 12.642 1.022 1.00 0.00 C ATOM 744 C ASP A 54 2.398 12.585 -0.280 1.00 0.00 C ATOM 745 O ASP A 54 1.187 12.791 -0.314 1.00 0.00 O ATOM 746 CB ASP A 54 3.197 14.136 1.400 1.00 0.00 C ATOM 747 CG ASP A 54 3.823 14.308 2.782 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.180 13.894 3.784 1.00 0.00 O ATOM 749 OD2 ASP A 54 4.959 14.848 2.853 1.00 0.00 O ATOM 0 H ASP A 54 5.204 12.815 1.128 1.00 0.00 H new ATOM 0 HA ASP A 54 2.644 12.019 1.759 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.774 14.689 0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.189 14.551 1.394 1.00 0.00 H new ATOM 754 N ASN A 55 3.097 12.313 -1.398 1.00 0.00 N ATOM 755 CA ASN A 55 2.513 12.300 -2.721 1.00 0.00 C ATOM 756 C ASN A 55 2.000 10.925 -3.050 1.00 0.00 C ATOM 757 O ASN A 55 1.628 10.666 -4.193 1.00 0.00 O ATOM 758 CB ASN A 55 3.513 12.743 -3.827 1.00 0.00 C ATOM 759 CG ASN A 55 4.826 11.953 -3.741 1.00 0.00 C ATOM 760 OD1 ASN A 55 5.728 12.374 -3.008 1.00 0.00 O ATOM 761 ND2 ASN A 55 4.909 10.790 -4.448 1.00 0.00 N ATOM 0 H ASN A 55 4.094 12.096 -1.391 1.00 0.00 H new ATOM 0 HA ASN A 55 1.695 13.020 -2.704 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.062 12.596 -4.808 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.720 13.809 -3.727 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.750 10.216 -4.388 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.130 10.495 -5.037 1.00 0.00 H new ATOM 768 N VAL A 56 1.982 10.007 -2.066 1.00 0.00 N ATOM 769 CA VAL A 56 1.466 8.683 -2.245 1.00 0.00 C ATOM 770 C VAL A 56 0.221 8.705 -1.418 1.00 0.00 C ATOM 771 O VAL A 56 0.212 9.303 -0.344 1.00 0.00 O ATOM 772 CB VAL A 56 2.422 7.612 -1.746 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.933 6.234 -2.240 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.843 7.982 -2.232 1.00 0.00 C ATOM 0 H VAL A 56 2.333 10.188 -1.126 1.00 0.00 H new ATOM 0 HA VAL A 56 1.303 8.438 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 56 2.453 7.554 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.613 5.459 -1.887 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.932 6.043 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.908 6.226 -3.330 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.553 7.229 -1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.856 8.022 -3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.123 8.956 -1.830 1.00 0.00 H new ATOM 784 N GLY A 57 -0.862 8.053 -1.884 1.00 0.00 N ATOM 785 CA GLY A 57 -2.074 7.924 -1.129 1.00 0.00 C ATOM 786 C GLY A 57 -2.113 6.458 -0.940 1.00 0.00 C ATOM 787 O GLY A 57 -1.589 5.721 -1.778 1.00 0.00 O ATOM 0 H GLY A 57 -0.897 7.607 -2.801 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.034 8.464 -0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.943 8.296 -1.672 1.00 0.00 H new ATOM 791 N ILE A 58 -2.672 6.025 0.198 1.00 0.00 N ATOM 792 CA ILE A 58 -2.505 4.711 0.727 1.00 0.00 C ATOM 793 C ILE A 58 -3.819 4.466 1.394 1.00 0.00 C ATOM 794 O ILE A 58 -4.827 5.020 0.961 1.00 0.00 O ATOM 795 CB ILE A 58 -1.331 4.621 1.698 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.348 5.669 2.840 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.036 4.713 0.874 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.199 5.470 3.832 1.00 0.00 C ATOM 0 H ILE A 58 -3.268 6.617 0.777 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.263 3.967 -0.032 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.405 3.667 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.286 6.670 2.412 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.298 5.608 3.371 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.824 4.652 1.540 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.001 3.891 0.159 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.013 5.662 0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.256 6.229 4.612 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.275 4.480 4.283 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.753 5.559 3.309 1.00 0.00 H new ATOM 810 N ILE A 59 -3.842 3.633 2.463 1.00 0.00 N ATOM 811 CA ILE A 59 -5.035 3.337 3.212 1.00 0.00 C ATOM 812 C ILE A 59 -5.383 4.578 4.000 1.00 0.00 C ATOM 813 O ILE A 59 -4.556 5.121 4.732 1.00 0.00 O ATOM 814 CB ILE A 59 -4.946 2.126 4.132 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.160 0.950 3.508 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.378 1.698 4.509 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.792 0.294 2.283 1.00 0.00 C ATOM 0 H ILE A 59 -3.012 3.155 2.813 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.811 3.063 2.497 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.386 2.410 5.023 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.168 1.308 3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.021 0.186 4.273 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.337 0.831 5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.881 2.519 5.020 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.931 1.441 3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.152 -0.516 1.933 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.771 -0.105 2.548 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.905 1.035 1.491 1.00 0.00 H new ATOM 829 N VAL A 60 -6.607 5.076 3.769 1.00 0.00 N ATOM 830 CA VAL A 60 -7.036 6.396 4.117 1.00 0.00 C ATOM 831 C VAL A 60 -8.460 6.242 4.554 1.00 0.00 C ATOM 832 O VAL A 60 -9.019 5.154 4.406 1.00 0.00 O ATOM 833 CB VAL A 60 -6.809 7.330 2.916 1.00 0.00 C ATOM 834 CG1 VAL A 60 -8.068 7.758 2.127 1.00 0.00 C ATOM 835 CG2 VAL A 60 -5.871 8.476 3.338 1.00 0.00 C ATOM 0 H VAL A 60 -7.339 4.530 3.315 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.477 6.860 4.930 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.309 6.744 2.145 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -7.778 8.414 1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -8.564 6.874 1.727 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.751 8.288 2.791 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.706 9.142 2.491 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.325 9.035 4.156 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -4.917 8.063 3.666 1.00 0.00 H new ATOM 845 N GLU A 61 -9.076 7.319 5.115 1.00 0.00 N ATOM 846 CA GLU A 61 -10.492 7.462 5.403 1.00 0.00 C ATOM 847 C GLU A 61 -10.952 6.607 6.558 1.00 0.00 C ATOM 848 O GLU A 61 -11.502 7.091 7.542 1.00 0.00 O ATOM 849 CB GLU A 61 -11.381 7.217 4.153 1.00 0.00 C ATOM 850 CG GLU A 61 -12.888 7.472 4.340 1.00 0.00 C ATOM 851 CD GLU A 61 -13.143 8.947 4.634 1.00 0.00 C ATOM 852 OE1 GLU A 61 -12.804 9.794 3.763 1.00 0.00 O ATOM 853 OE2 GLU A 61 -13.681 9.249 5.732 1.00 0.00 O ATOM 0 H GLU A 61 -8.547 8.148 5.386 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.616 8.502 5.703 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.022 7.854 3.345 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.244 6.185 3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.428 7.175 3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -13.269 6.860 5.158 1.00 0.00 H new ATOM 860 N GLY A 62 -10.741 5.298 6.426 1.00 0.00 N ATOM 861 CA GLY A 62 -11.250 4.277 7.278 1.00 0.00 C ATOM 862 C GLY A 62 -11.241 3.119 6.345 1.00 0.00 C ATOM 863 O GLY A 62 -10.429 2.205 6.472 1.00 0.00 O ATOM 0 H GLY A 62 -10.172 4.921 5.668 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.618 4.112 8.151 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -12.250 4.505 7.647 1.00 0.00 H new ATOM 867 N GLU A 63 -12.130 3.166 5.338 1.00 0.00 N ATOM 868 CA GLU A 63 -12.285 2.173 4.331 1.00 0.00 C ATOM 869 C GLU A 63 -13.133 2.973 3.406 1.00 0.00 C ATOM 870 O GLU A 63 -13.810 3.894 3.865 1.00 0.00 O ATOM 871 CB GLU A 63 -13.077 0.939 4.825 1.00 0.00 C ATOM 872 CG GLU A 63 -13.499 -0.086 3.754 1.00 0.00 C ATOM 873 CD GLU A 63 -14.310 -1.236 4.365 1.00 0.00 C ATOM 874 OE1 GLU A 63 -14.589 -1.199 5.592 1.00 0.00 O ATOM 875 OE2 GLU A 63 -14.667 -2.169 3.595 1.00 0.00 O ATOM 0 H GLU A 63 -12.777 3.946 5.224 1.00 0.00 H new ATOM 0 HA GLU A 63 -11.356 1.755 3.944 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -12.472 0.423 5.571 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.975 1.292 5.331 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -14.092 0.411 2.987 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -12.612 -0.486 3.262 1.00 0.00 H new ATOM 882 N LYS A 64 -13.079 2.656 2.102 1.00 0.00 N ATOM 883 CA LYS A 64 -13.947 3.069 1.045 1.00 0.00 C ATOM 884 C LYS A 64 -13.223 2.299 -0.029 1.00 0.00 C ATOM 885 O LYS A 64 -12.307 1.548 0.310 1.00 0.00 O ATOM 886 CB LYS A 64 -13.993 4.596 0.749 1.00 0.00 C ATOM 887 CG LYS A 64 -15.254 5.044 -0.019 1.00 0.00 C ATOM 888 CD LYS A 64 -15.418 6.568 -0.181 1.00 0.00 C ATOM 889 CE LYS A 64 -15.612 7.356 1.127 1.00 0.00 C ATOM 890 NZ LYS A 64 -16.730 6.824 1.941 1.00 0.00 N ATOM 0 H LYS A 64 -12.344 2.041 1.752 1.00 0.00 H new ATOM 0 HA LYS A 64 -15.009 2.887 1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -13.940 5.141 1.691 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.110 4.871 0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.237 4.589 -1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -16.131 4.653 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.538 6.958 -0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -16.274 6.757 -0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.692 7.321 1.710 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -15.802 8.404 0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.867 7.426 2.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -17.601 6.818 1.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.508 5.854 2.244 1.00 0.00 H new ATOM 904 N CYS A 65 -13.580 2.463 -1.310 1.00 0.00 N ATOM 905 CA CYS A 65 -12.756 2.132 -2.430 1.00 0.00 C ATOM 906 C CYS A 65 -13.578 2.877 -3.431 1.00 0.00 C ATOM 907 O CYS A 65 -14.755 3.130 -3.155 1.00 0.00 O ATOM 908 CB CYS A 65 -12.663 0.612 -2.755 1.00 0.00 C ATOM 909 SG CYS A 65 -11.763 0.187 -4.288 1.00 0.00 S ATOM 0 H CYS A 65 -14.486 2.845 -1.581 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.698 2.376 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.178 0.109 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -13.674 0.211 -2.825 1.00 0.00 H new ATOM 914 N HIS A 66 -13.005 3.282 -4.576 1.00 0.00 N ATOM 915 CA HIS A 66 -13.779 3.879 -5.622 1.00 0.00 C ATOM 916 C HIS A 66 -12.846 3.725 -6.768 1.00 0.00 C ATOM 917 O HIS A 66 -11.821 3.057 -6.637 1.00 0.00 O ATOM 918 CB HIS A 66 -14.202 5.360 -5.408 1.00 0.00 C ATOM 919 CG HIS A 66 -13.102 6.312 -5.021 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.594 6.381 -3.751 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.458 7.247 -5.758 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.670 7.331 -3.721 1.00 0.00 C ATOM 923 NE2 HIS A 66 -11.568 7.873 -4.926 1.00 0.00 N ATOM 0 H HIS A 66 -12.009 3.198 -4.780 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.756 3.408 -5.728 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.662 5.722 -6.328 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.970 5.390 -4.635 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.616 7.459 -6.805 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.093 7.617 -2.854 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.935 8.628 -5.189 1.00 0.00 H new ATOM 932 N SER A 67 -13.174 4.297 -7.932 1.00 0.00 N ATOM 933 CA SER A 67 -12.392 4.259 -9.122 1.00 0.00 C ATOM 934 C SER A 67 -13.263 5.240 -9.915 1.00 0.00 C ATOM 935 O SER A 67 -14.317 5.622 -9.381 1.00 0.00 O ATOM 936 CB SER A 67 -12.372 2.872 -9.808 1.00 0.00 C ATOM 937 OG SER A 67 -11.591 1.965 -9.037 1.00 0.00 O ATOM 0 H SER A 67 -14.042 4.820 -8.051 1.00 0.00 H new ATOM 0 HA SER A 67 -11.331 4.480 -9.002 1.00 0.00 H new ATOM 0 HB2 SER A 67 -13.389 2.493 -9.913 1.00 0.00 H new ATOM 0 HB3 SER A 67 -11.959 2.959 -10.813 1.00 0.00 H new ATOM 0 HG SER A 67 -11.384 2.368 -8.168 1.00 0.00 H new HETATM 943 N NH2 A 68 -12.841 5.647 -11.140 1.00 0.00 N TER 946 NH2 A 68