USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=15 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+ -119:sc= -0.0881 (180deg=-0.293) USER MOD Single : A 5 TYR OH : rot -108:sc= 1.28 USER MOD Single : A 8 GLN : amide:sc= 0.724 K(o=0.72,f=0) USER MOD Single : A 11 ASN : amide:sc= 1.16 K(o=1.2,f=-6.4!) USER MOD Single : A 14 TYR OH : rot 120:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.0303 F(o=-0.53,f=-0.03) USER MOD Single : A 20 SER OG : rot 170:sc= 0.131 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0716 USER MOD Single : A 25 THR OG1 : rot 64:sc= 1.47 USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= 0.338 (180deg=0.271) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 95:sc= 0.9 USER MOD Single : A 34 SER OG : rot -3:sc= 1.22 USER MOD Single : A 36 HIS : no HE2:sc= 0.391 K(o=0.39,f=-1.7) USER MOD Single : A 40 LYS NZ :NH3+ 155:sc= 0.489 (180deg=0.483) USER MOD Single : A 43 HIS : no HD1:sc= -0.874 K(o=-0.87,f=-1.7) USER MOD Single : A 50 ASN : amide:sc= 1.05 K(o=1,f=-1.5!) USER MOD Single : A 55 ASN : amide:sc= 0.303 K(o=0.3,f=-6.2!) USER MOD Single : A 64 LYS NZ :NH3+ 172:sc=-0.00598 (180deg=-0.0877) USER MOD Single : A 66 HIS :FLIP no HD1:sc= -1.17 F(o=-2,f=-1.2) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.067 12.298 6.229 1.00 0.00 N ATOM 2 CA VAL A 1 5.788 11.043 5.487 1.00 0.00 C ATOM 3 C VAL A 1 4.763 10.226 6.227 1.00 0.00 C ATOM 4 O VAL A 1 4.480 10.469 7.402 1.00 0.00 O ATOM 5 CB VAL A 1 7.064 10.210 5.266 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.065 10.997 4.392 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.701 9.742 6.596 1.00 0.00 C ATOM 0 H1 VAL A 1 5.817 13.115 5.636 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.502 12.318 7.102 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.078 12.341 6.470 1.00 0.00 H new ATOM 0 HA VAL A 1 5.400 11.319 4.506 1.00 0.00 H new ATOM 0 HB VAL A 1 6.783 9.301 4.735 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.964 10.400 4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.610 11.218 3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.328 11.930 4.891 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.597 9.159 6.385 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.967 10.611 7.198 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.988 9.126 7.144 1.00 0.00 H new ATOM 19 N ARG A 2 4.200 9.201 5.548 1.00 0.00 N ATOM 20 CA ARG A 2 3.441 8.167 6.207 1.00 0.00 C ATOM 21 C ARG A 2 4.379 7.003 6.307 1.00 0.00 C ATOM 22 O ARG A 2 5.318 6.887 5.518 1.00 0.00 O ATOM 23 CB ARG A 2 2.208 7.618 5.437 1.00 0.00 C ATOM 24 CG ARG A 2 1.140 8.645 5.024 1.00 0.00 C ATOM 25 CD ARG A 2 1.398 9.283 3.648 1.00 0.00 C ATOM 26 NE ARG A 2 0.092 9.602 2.966 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.669 10.709 3.235 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.351 11.566 4.246 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.761 10.959 2.454 1.00 0.00 N ATOM 0 H ARG A 2 4.270 9.087 4.537 1.00 0.00 H new ATOM 0 HA ARG A 2 3.065 8.600 7.134 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.564 7.116 4.537 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.730 6.860 6.057 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.165 8.158 5.012 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.094 9.432 5.777 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.986 10.193 3.766 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.983 8.603 3.028 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.247 8.951 2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.471 11.390 4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.935 12.383 4.425 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.996 10.327 1.688 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.342 11.777 2.636 1.00 0.00 H new ATOM 43 N ASP A 3 4.092 6.071 7.238 1.00 0.00 N ATOM 44 CA ASP A 3 4.616 4.736 7.181 1.00 0.00 C ATOM 45 C ASP A 3 3.283 4.092 7.280 1.00 0.00 C ATOM 46 O ASP A 3 2.518 4.455 8.176 1.00 0.00 O ATOM 47 CB ASP A 3 5.495 4.310 8.385 1.00 0.00 C ATOM 48 CG ASP A 3 6.730 5.207 8.464 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.534 5.188 7.497 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.884 5.922 9.490 1.00 0.00 O ATOM 0 H ASP A 3 3.488 6.245 8.041 1.00 0.00 H new ATOM 0 HA ASP A 3 5.278 4.526 6.341 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.922 4.382 9.309 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.797 3.268 8.277 1.00 0.00 H new ATOM 55 N GLY A 4 2.895 3.248 6.310 1.00 0.00 N ATOM 56 CA GLY A 4 1.563 2.738 6.347 1.00 0.00 C ATOM 57 C GLY A 4 1.600 1.554 5.472 1.00 0.00 C ATOM 58 O GLY A 4 2.603 1.302 4.805 1.00 0.00 O ATOM 0 H GLY A 4 3.474 2.930 5.533 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.267 2.473 7.362 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.845 3.475 5.988 1.00 0.00 H new ATOM 62 N TYR A 5 0.453 0.853 5.404 1.00 0.00 N ATOM 63 CA TYR A 5 0.190 -0.137 4.397 1.00 0.00 C ATOM 64 C TYR A 5 -0.207 0.661 3.194 1.00 0.00 C ATOM 65 O TYR A 5 -1.023 1.570 3.315 1.00 0.00 O ATOM 66 CB TYR A 5 -0.998 -1.055 4.765 1.00 0.00 C ATOM 67 CG TYR A 5 -0.574 -2.126 5.727 1.00 0.00 C ATOM 68 CD1 TYR A 5 0.129 -3.251 5.265 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.913 -2.047 7.088 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.462 -4.290 6.142 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.602 -3.094 7.962 1.00 0.00 C ATOM 72 CZ TYR A 5 0.068 -4.229 7.487 1.00 0.00 C ATOM 73 OH TYR A 5 0.281 -5.329 8.346 1.00 0.00 O ATOM 0 H TYR A 5 -0.314 0.976 6.065 1.00 0.00 H new ATOM 0 HA TYR A 5 1.060 -0.779 4.258 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.798 -0.461 5.207 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.402 -1.512 3.862 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.415 -3.315 4.225 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.419 -1.169 7.463 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.023 -5.140 5.783 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.879 -3.027 9.004 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.577 -5.756 8.549 1.00 0.00 H new ATOM 83 N ILE A 6 0.381 0.371 2.018 1.00 0.00 N ATOM 84 CA ILE A 6 0.127 1.109 0.812 1.00 0.00 C ATOM 85 C ILE A 6 -1.025 0.419 0.137 1.00 0.00 C ATOM 86 O ILE A 6 -1.160 -0.819 0.179 1.00 0.00 O ATOM 87 CB ILE A 6 1.340 1.331 -0.105 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.039 2.376 -1.213 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.893 0.007 -0.660 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.187 2.621 -2.192 1.00 0.00 C ATOM 0 H ILE A 6 1.048 -0.392 1.900 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.121 2.139 1.069 1.00 0.00 H new ATOM 0 HB ILE A 6 2.137 1.755 0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.165 2.047 -1.775 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.776 3.322 -0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.749 0.211 -1.303 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.204 -0.632 0.166 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.118 -0.497 -1.237 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.884 3.365 -2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.059 2.984 -1.647 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.438 1.689 -2.699 1.00 0.00 H new ATOM 102 N ALA A 7 -1.893 1.275 -0.445 1.00 0.00 N ATOM 103 CA ALA A 7 -3.090 0.919 -1.130 1.00 0.00 C ATOM 104 C ALA A 7 -2.804 1.087 -2.577 1.00 0.00 C ATOM 105 O ALA A 7 -1.701 0.823 -3.037 1.00 0.00 O ATOM 106 CB ALA A 7 -4.282 1.827 -0.767 1.00 0.00 C ATOM 0 H ALA A 7 -1.740 2.283 -0.431 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.368 -0.098 -0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.165 1.507 -1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.479 1.758 0.303 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.046 2.859 -1.027 1.00 0.00 H new ATOM 112 N GLN A 8 -3.806 1.583 -3.314 1.00 0.00 N ATOM 113 CA GLN A 8 -3.668 2.084 -4.634 1.00 0.00 C ATOM 114 C GLN A 8 -4.426 3.339 -4.365 1.00 0.00 C ATOM 115 O GLN A 8 -5.286 3.281 -3.476 1.00 0.00 O ATOM 116 CB GLN A 8 -4.433 1.245 -5.679 1.00 0.00 C ATOM 117 CG GLN A 8 -3.886 -0.184 -5.791 1.00 0.00 C ATOM 118 CD GLN A 8 -4.892 -1.020 -6.576 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.122 -0.762 -7.763 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.521 -2.026 -5.905 1.00 0.00 N ATOM 0 H GLN A 8 -4.764 1.636 -2.967 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.655 2.135 -5.033 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.489 1.208 -5.410 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.369 1.733 -6.651 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.919 -0.182 -6.294 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.729 -0.610 -4.800 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.299 -2.202 -4.925 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.214 -2.602 -6.383 1.00 0.00 H new ATOM 129 N PRO A 9 -4.184 4.460 -5.024 1.00 0.00 N ATOM 130 CA PRO A 9 -5.011 5.634 -4.867 1.00 0.00 C ATOM 131 C PRO A 9 -6.354 5.304 -5.485 1.00 0.00 C ATOM 132 O PRO A 9 -6.376 4.561 -6.466 1.00 0.00 O ATOM 133 CB PRO A 9 -4.270 6.726 -5.654 1.00 0.00 C ATOM 134 CG PRO A 9 -3.435 5.967 -6.695 1.00 0.00 C ATOM 135 CD PRO A 9 -3.099 4.654 -5.985 1.00 0.00 C ATOM 0 HA PRO A 9 -5.179 5.954 -3.839 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.970 7.411 -6.133 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.636 7.324 -4.999 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.996 5.796 -7.614 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.535 6.518 -6.969 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.043 3.826 -6.691 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.133 4.711 -5.484 1.00 0.00 H new ATOM 143 N GLU A 10 -7.495 5.774 -4.947 1.00 0.00 N ATOM 144 CA GLU A 10 -7.613 6.801 -3.949 1.00 0.00 C ATOM 145 C GLU A 10 -7.616 6.169 -2.591 1.00 0.00 C ATOM 146 O GLU A 10 -7.045 6.710 -1.649 1.00 0.00 O ATOM 147 CB GLU A 10 -8.895 7.625 -4.140 1.00 0.00 C ATOM 148 CG GLU A 10 -8.930 8.368 -5.489 1.00 0.00 C ATOM 149 CD GLU A 10 -10.135 9.306 -5.540 1.00 0.00 C ATOM 150 OE1 GLU A 10 -10.244 10.182 -4.639 1.00 0.00 O ATOM 151 OE2 GLU A 10 -10.962 9.165 -6.481 1.00 0.00 O ATOM 0 H GLU A 10 -8.405 5.410 -5.230 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.763 7.477 -4.048 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.760 6.965 -4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.981 8.348 -3.329 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.010 8.937 -5.624 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.983 7.650 -6.307 1.00 0.00 H new ATOM 158 N ASN A 11 -8.245 4.990 -2.467 1.00 0.00 N ATOM 159 CA ASN A 11 -8.265 4.224 -1.274 1.00 0.00 C ATOM 160 C ASN A 11 -8.438 2.922 -1.968 1.00 0.00 C ATOM 161 O ASN A 11 -9.002 2.900 -3.068 1.00 0.00 O ATOM 162 CB ASN A 11 -9.478 4.501 -0.353 1.00 0.00 C ATOM 163 CG ASN A 11 -9.417 3.658 0.924 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.367 3.114 1.291 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.569 3.604 1.654 1.00 0.00 N ATOM 0 H ASN A 11 -8.760 4.556 -3.233 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.424 4.373 -0.597 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.503 5.559 -0.091 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.401 4.283 -0.890 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.588 3.100 2.541 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.411 4.067 1.313 1.00 0.00 H new ATOM 172 N CYS A 12 -7.918 1.863 -1.355 1.00 0.00 N ATOM 173 CA CYS A 12 -7.877 0.510 -1.834 1.00 0.00 C ATOM 174 C CYS A 12 -7.050 -0.215 -0.832 1.00 0.00 C ATOM 175 O CYS A 12 -6.848 0.300 0.265 1.00 0.00 O ATOM 176 CB CYS A 12 -7.350 0.336 -3.294 1.00 0.00 C ATOM 177 SG CYS A 12 -8.233 -0.889 -4.304 1.00 0.00 S ATOM 0 H CYS A 12 -7.482 1.950 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.887 0.109 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.402 1.301 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.298 0.055 -3.251 1.00 0.00 H new ATOM 182 N VAL A 13 -6.510 -1.389 -1.212 1.00 0.00 N ATOM 183 CA VAL A 13 -5.306 -1.918 -0.658 1.00 0.00 C ATOM 184 C VAL A 13 -4.622 -2.193 -1.965 1.00 0.00 C ATOM 185 O VAL A 13 -5.297 -2.202 -3.000 1.00 0.00 O ATOM 186 CB VAL A 13 -5.424 -3.185 0.178 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.145 -2.889 1.511 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.103 -4.325 -0.602 1.00 0.00 C ATOM 0 H VAL A 13 -6.926 -1.986 -1.927 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.830 -1.259 0.068 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.416 -3.529 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.220 -3.806 2.095 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.580 -2.146 2.073 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.145 -2.506 1.307 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.167 -5.210 0.030 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.106 -4.017 -0.898 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.517 -4.556 -1.492 1.00 0.00 H new ATOM 198 N TYR A 14 -3.295 -2.447 -1.972 1.00 0.00 N ATOM 199 CA TYR A 14 -2.654 -3.059 -3.116 1.00 0.00 C ATOM 200 C TYR A 14 -2.872 -4.511 -2.799 1.00 0.00 C ATOM 201 O TYR A 14 -3.095 -4.843 -1.639 1.00 0.00 O ATOM 202 CB TYR A 14 -1.125 -2.774 -3.248 1.00 0.00 C ATOM 203 CG TYR A 14 -0.742 -2.073 -4.538 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.220 -2.509 -5.789 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.154 -0.988 -4.508 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.841 -1.855 -6.969 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.542 -0.337 -5.686 1.00 0.00 C ATOM 208 CZ TYR A 14 0.042 -0.770 -6.921 1.00 0.00 C ATOM 209 OH TYR A 14 0.422 -0.130 -8.121 1.00 0.00 O ATOM 0 H TYR A 14 -2.667 -2.233 -1.197 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.056 -2.688 -4.059 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.805 -2.163 -2.404 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.582 -3.717 -3.183 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.886 -3.357 -5.839 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.549 -0.652 -3.561 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.232 -2.189 -7.919 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.226 0.498 -5.642 1.00 0.00 H new ATOM 0 HH TYR A 14 0.154 0.812 -8.088 1.00 0.00 H new ATOM 219 N HIS A 15 -2.825 -5.425 -3.782 1.00 0.00 N ATOM 220 CA HIS A 15 -3.074 -6.805 -3.495 1.00 0.00 C ATOM 221 C HIS A 15 -1.696 -7.298 -3.636 1.00 0.00 C ATOM 222 O HIS A 15 -0.903 -6.728 -4.388 1.00 0.00 O ATOM 223 CB HIS A 15 -4.035 -7.533 -4.456 1.00 0.00 C ATOM 224 CG HIS A 15 -5.469 -7.196 -4.143 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.004 -6.059 -3.635 1.00 0.00 N flip ATOM 226 CD2 HIS A 15 -6.500 -8.083 -4.308 1.00 0.00 C flip ATOM 227 CE1 HIS A 15 -7.348 -6.271 -3.494 1.00 0.00 C flip ATOM 228 NE2 HIS A 15 -7.621 -7.500 -3.905 1.00 0.00 N flip ATOM 0 H HIS A 15 -2.619 -5.217 -4.759 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.579 -6.967 -2.543 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.808 -7.253 -5.485 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.886 -8.610 -4.379 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.414 -9.086 -4.699 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.064 -5.558 -3.113 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.546 -7.930 -3.911 1.00 0.00 H new ATOM 237 N CYS A 16 -1.370 -8.312 -2.840 1.00 0.00 N ATOM 238 CA CYS A 16 -0.046 -8.764 -2.670 1.00 0.00 C ATOM 239 C CYS A 16 -0.412 -10.112 -2.168 1.00 0.00 C ATOM 240 O CYS A 16 -1.595 -10.462 -2.124 1.00 0.00 O ATOM 241 CB CYS A 16 0.793 -7.944 -1.651 1.00 0.00 C ATOM 242 SG CYS A 16 2.526 -8.485 -1.513 1.00 0.00 S ATOM 0 H CYS A 16 -2.055 -8.836 -2.295 1.00 0.00 H new ATOM 0 HA CYS A 16 0.601 -8.704 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.773 -6.894 -1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.323 -8.012 -0.670 1.00 0.00 H new ATOM 247 N PHE A 17 0.608 -10.898 -1.829 1.00 0.00 N ATOM 248 CA PHE A 17 0.588 -12.311 -1.768 1.00 0.00 C ATOM 249 C PHE A 17 1.398 -12.500 -0.520 1.00 0.00 C ATOM 250 O PHE A 17 1.982 -11.503 -0.083 1.00 0.00 O ATOM 251 CB PHE A 17 1.377 -12.891 -2.982 1.00 0.00 C ATOM 252 CG PHE A 17 1.102 -12.098 -4.248 1.00 0.00 C ATOM 253 CD1 PHE A 17 -0.151 -12.169 -4.886 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.049 -11.169 -4.730 1.00 0.00 C ATOM 255 CE1 PHE A 17 -0.449 -11.348 -5.980 1.00 0.00 C ATOM 256 CE2 PHE A 17 1.754 -10.354 -5.830 1.00 0.00 C ATOM 257 CZ PHE A 17 0.505 -10.441 -6.453 1.00 0.00 C ATOM 0 H PHE A 17 1.519 -10.513 -1.578 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.397 -12.777 -1.778 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.445 -12.875 -2.765 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.098 -13.933 -3.135 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.893 -12.867 -4.526 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.011 -11.086 -4.246 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.415 -11.415 -6.458 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.492 -9.657 -6.198 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.277 -9.809 -7.298 1.00 0.00 H new ATOM 267 N PRO A 18 1.537 -13.676 0.070 1.00 0.00 N ATOM 268 CA PRO A 18 2.481 -13.939 1.157 1.00 0.00 C ATOM 269 C PRO A 18 3.946 -13.839 0.753 1.00 0.00 C ATOM 270 O PRO A 18 4.740 -14.681 1.167 1.00 0.00 O ATOM 271 CB PRO A 18 2.164 -15.391 1.559 1.00 0.00 C ATOM 272 CG PRO A 18 0.676 -15.561 1.236 1.00 0.00 C ATOM 273 CD PRO A 18 0.513 -14.719 -0.031 1.00 0.00 C ATOM 0 HA PRO A 18 2.363 -13.199 1.949 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.775 -16.100 1.001 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.363 -15.563 2.617 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.415 -16.605 1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.041 -15.202 2.046 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.653 -15.324 -0.927 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.486 -14.287 -0.091 1.00 0.00 H new ATOM 281 N GLY A 19 4.340 -12.828 -0.033 1.00 0.00 N ATOM 282 CA GLY A 19 5.668 -12.690 -0.524 1.00 0.00 C ATOM 283 C GLY A 19 5.550 -11.401 -1.240 1.00 0.00 C ATOM 284 O GLY A 19 4.617 -11.199 -2.016 1.00 0.00 O ATOM 0 H GLY A 19 3.713 -12.083 -0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.406 -12.655 0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.954 -13.508 -1.185 1.00 0.00 H new ATOM 288 N SER A 20 6.468 -10.463 -0.970 1.00 0.00 N ATOM 289 CA SER A 20 6.427 -9.102 -1.414 1.00 0.00 C ATOM 290 C SER A 20 7.167 -8.934 -2.719 1.00 0.00 C ATOM 291 O SER A 20 7.733 -7.872 -2.987 1.00 0.00 O ATOM 292 CB SER A 20 7.060 -8.221 -0.306 1.00 0.00 C ATOM 293 OG SER A 20 7.857 -9.017 0.575 1.00 0.00 O ATOM 0 H SER A 20 7.293 -10.664 -0.406 1.00 0.00 H new ATOM 0 HA SER A 20 5.395 -8.800 -1.592 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.675 -7.443 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.275 -7.718 0.259 1.00 0.00 H new ATOM 0 HG SER A 20 8.375 -8.432 1.166 1.00 0.00 H new ATOM 299 N SER A 21 7.126 -9.967 -3.587 1.00 0.00 N ATOM 300 CA SER A 21 7.863 -10.079 -4.817 1.00 0.00 C ATOM 301 C SER A 21 7.617 -8.931 -5.761 1.00 0.00 C ATOM 302 O SER A 21 8.541 -8.377 -6.351 1.00 0.00 O ATOM 303 CB SER A 21 7.506 -11.407 -5.513 1.00 0.00 C ATOM 304 OG SER A 21 7.386 -12.433 -4.529 1.00 0.00 O ATOM 0 H SER A 21 6.536 -10.782 -3.417 1.00 0.00 H new ATOM 0 HA SER A 21 8.921 -10.054 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.571 -11.303 -6.064 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.276 -11.670 -6.238 1.00 0.00 H new ATOM 0 HG SER A 21 7.157 -13.280 -4.966 1.00 0.00 H new ATOM 310 N GLY A 22 6.331 -8.537 -5.896 1.00 0.00 N ATOM 311 CA GLY A 22 5.948 -7.434 -6.743 1.00 0.00 C ATOM 312 C GLY A 22 5.972 -6.166 -5.949 1.00 0.00 C ATOM 313 O GLY A 22 6.289 -5.101 -6.476 1.00 0.00 O ATOM 0 H GLY A 22 5.550 -8.984 -5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.629 -7.358 -7.590 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.951 -7.603 -7.150 1.00 0.00 H new ATOM 317 N CYS A 23 5.637 -6.255 -4.640 1.00 0.00 N ATOM 318 CA CYS A 23 5.418 -5.123 -3.757 1.00 0.00 C ATOM 319 C CYS A 23 6.655 -4.290 -3.619 1.00 0.00 C ATOM 320 O CYS A 23 6.553 -3.069 -3.569 1.00 0.00 O ATOM 321 CB CYS A 23 4.924 -5.584 -2.363 1.00 0.00 C ATOM 322 SG CYS A 23 4.843 -4.365 -0.999 1.00 0.00 S ATOM 0 H CYS A 23 5.512 -7.152 -4.171 1.00 0.00 H new ATOM 0 HA CYS A 23 4.641 -4.508 -4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.925 -6.002 -2.490 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.571 -6.398 -2.038 1.00 0.00 H new ATOM 327 N ASP A 24 7.848 -4.923 -3.593 1.00 0.00 N ATOM 328 CA ASP A 24 9.128 -4.244 -3.540 1.00 0.00 C ATOM 329 C ASP A 24 9.234 -3.217 -4.653 1.00 0.00 C ATOM 330 O ASP A 24 9.444 -2.031 -4.410 1.00 0.00 O ATOM 331 CB ASP A 24 10.304 -5.256 -3.620 1.00 0.00 C ATOM 332 CG ASP A 24 11.644 -4.594 -3.285 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.776 -4.083 -2.140 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.547 -4.594 -4.164 1.00 0.00 O ATOM 0 H ASP A 24 7.932 -5.939 -3.609 1.00 0.00 H new ATOM 0 HA ASP A 24 9.193 -3.727 -2.583 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.123 -6.080 -2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.349 -5.683 -4.622 1.00 0.00 H new ATOM 339 N THR A 25 9.009 -3.648 -5.907 1.00 0.00 N ATOM 340 CA THR A 25 9.007 -2.804 -7.075 1.00 0.00 C ATOM 341 C THR A 25 7.878 -1.794 -7.070 1.00 0.00 C ATOM 342 O THR A 25 8.063 -0.660 -7.513 1.00 0.00 O ATOM 343 CB THR A 25 8.917 -3.648 -8.338 1.00 0.00 C ATOM 344 OG1 THR A 25 8.380 -4.940 -8.054 1.00 0.00 O ATOM 345 CG2 THR A 25 10.342 -3.837 -8.895 1.00 0.00 C ATOM 0 H THR A 25 8.820 -4.627 -6.123 1.00 0.00 H new ATOM 0 HA THR A 25 9.946 -2.250 -7.056 1.00 0.00 H new ATOM 0 HB THR A 25 8.267 -3.142 -9.052 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.457 -4.848 -7.738 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.301 -4.440 -9.802 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.775 -2.863 -9.126 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.959 -4.341 -8.152 1.00 0.00 H new ATOM 353 N LEU A 26 6.678 -2.174 -6.564 1.00 0.00 N ATOM 354 CA LEU A 26 5.534 -1.285 -6.522 1.00 0.00 C ATOM 355 C LEU A 26 5.800 -0.163 -5.565 1.00 0.00 C ATOM 356 O LEU A 26 5.467 0.995 -5.808 1.00 0.00 O ATOM 357 CB LEU A 26 4.236 -1.957 -6.016 1.00 0.00 C ATOM 358 CG LEU A 26 3.670 -3.071 -6.921 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.469 -3.744 -6.231 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.313 -2.575 -8.337 1.00 0.00 C ATOM 0 H LEU A 26 6.497 -3.102 -6.181 1.00 0.00 H new ATOM 0 HA LEU A 26 5.394 -0.956 -7.552 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.426 -2.377 -5.028 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.473 -1.188 -5.895 1.00 0.00 H new ATOM 0 HG LEU A 26 4.457 -3.812 -7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.073 -4.530 -6.874 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.790 -4.178 -5.284 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.693 -3.001 -6.046 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.920 -3.405 -8.925 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.560 -1.790 -8.268 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.206 -2.179 -8.820 1.00 0.00 H new ATOM 372 N CYS A 27 6.438 -0.489 -4.428 1.00 0.00 N ATOM 373 CA CYS A 27 6.767 0.463 -3.404 1.00 0.00 C ATOM 374 C CYS A 27 7.693 1.522 -3.937 1.00 0.00 C ATOM 375 O CYS A 27 7.476 2.711 -3.702 1.00 0.00 O ATOM 376 CB CYS A 27 7.403 -0.227 -2.175 1.00 0.00 C ATOM 377 SG CYS A 27 7.426 0.852 -0.730 1.00 0.00 S ATOM 0 H CYS A 27 6.735 -1.440 -4.211 1.00 0.00 H new ATOM 0 HA CYS A 27 5.837 0.935 -3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.847 -1.135 -1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.422 -0.531 -2.417 1.00 0.00 H new ATOM 382 N LYS A 28 8.706 1.106 -4.730 1.00 0.00 N ATOM 383 CA LYS A 28 9.660 1.998 -5.350 1.00 0.00 C ATOM 384 C LYS A 28 8.971 2.969 -6.275 1.00 0.00 C ATOM 385 O LYS A 28 9.218 4.171 -6.206 1.00 0.00 O ATOM 386 CB LYS A 28 10.741 1.254 -6.174 1.00 0.00 C ATOM 387 CG LYS A 28 11.702 0.396 -5.333 1.00 0.00 C ATOM 388 CD LYS A 28 12.701 1.209 -4.495 1.00 0.00 C ATOM 389 CE LYS A 28 13.781 0.329 -3.849 1.00 0.00 C ATOM 390 NZ LYS A 28 14.703 1.135 -3.017 1.00 0.00 N ATOM 0 H LYS A 28 8.870 0.123 -4.948 1.00 0.00 H new ATOM 0 HA LYS A 28 10.143 2.520 -4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.247 0.614 -6.905 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.322 1.987 -6.733 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.117 -0.238 -4.667 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.257 -0.266 -5.998 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.178 1.957 -5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.162 1.748 -3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.309 -0.438 -3.235 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.345 -0.187 -4.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.539 0.566 -2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.000 1.979 -3.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.218 1.427 -2.144 1.00 0.00 H new ATOM 404 N GLU A 29 8.066 2.488 -7.161 1.00 0.00 N ATOM 405 CA GLU A 29 7.469 3.357 -8.161 1.00 0.00 C ATOM 406 C GLU A 29 6.489 4.343 -7.568 1.00 0.00 C ATOM 407 O GLU A 29 6.154 5.344 -8.199 1.00 0.00 O ATOM 408 CB GLU A 29 6.772 2.614 -9.330 1.00 0.00 C ATOM 409 CG GLU A 29 5.567 1.746 -8.935 1.00 0.00 C ATOM 410 CD GLU A 29 4.880 1.188 -10.180 1.00 0.00 C ATOM 411 OE1 GLU A 29 4.330 2.004 -10.967 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.887 -0.060 -10.352 1.00 0.00 O ATOM 0 H GLU A 29 7.749 1.519 -7.191 1.00 0.00 H new ATOM 0 HA GLU A 29 8.329 3.888 -8.570 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.442 3.352 -10.062 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.508 1.980 -9.825 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.895 0.927 -8.295 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.859 2.338 -8.356 1.00 0.00 H new ATOM 419 N LYS A 30 6.011 4.090 -6.330 1.00 0.00 N ATOM 420 CA LYS A 30 5.109 4.983 -5.635 1.00 0.00 C ATOM 421 C LYS A 30 5.880 5.879 -4.703 1.00 0.00 C ATOM 422 O LYS A 30 5.323 6.805 -4.111 1.00 0.00 O ATOM 423 CB LYS A 30 4.043 4.215 -4.827 1.00 0.00 C ATOM 424 CG LYS A 30 3.124 3.341 -5.706 1.00 0.00 C ATOM 425 CD LYS A 30 2.281 4.118 -6.733 1.00 0.00 C ATOM 426 CE LYS A 30 1.293 3.209 -7.477 1.00 0.00 C ATOM 427 NZ LYS A 30 0.497 3.966 -8.471 1.00 0.00 N ATOM 0 H LYS A 30 6.251 3.253 -5.798 1.00 0.00 H new ATOM 0 HA LYS A 30 4.600 5.578 -6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.540 3.582 -4.092 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.433 4.928 -4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.738 2.614 -6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.453 2.778 -5.057 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.731 4.910 -6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.942 4.600 -7.453 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.840 2.411 -7.980 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.624 2.734 -6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.160 3.320 -8.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.044 4.712 -7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.135 4.398 -9.170 1.00 0.00 H new ATOM 441 N GLY A 31 7.202 5.649 -4.582 1.00 0.00 N ATOM 442 CA GLY A 31 8.085 6.542 -3.877 1.00 0.00 C ATOM 443 C GLY A 31 8.149 6.186 -2.430 1.00 0.00 C ATOM 444 O GLY A 31 8.314 7.064 -1.583 1.00 0.00 O ATOM 0 H GLY A 31 7.669 4.833 -4.978 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.083 6.494 -4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.737 7.569 -3.989 1.00 0.00 H new ATOM 448 N GLY A 32 8.021 4.882 -2.104 1.00 0.00 N ATOM 449 CA GLY A 32 8.293 4.382 -0.788 1.00 0.00 C ATOM 450 C GLY A 32 9.653 3.781 -0.858 1.00 0.00 C ATOM 451 O GLY A 32 10.147 3.464 -1.941 1.00 0.00 O ATOM 0 H GLY A 32 7.724 4.165 -2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.257 5.183 -0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.552 3.640 -0.490 1.00 0.00 H new ATOM 455 N THR A 33 10.308 3.628 0.311 1.00 0.00 N ATOM 456 CA THR A 33 11.699 3.245 0.385 1.00 0.00 C ATOM 457 C THR A 33 11.824 1.798 -0.010 1.00 0.00 C ATOM 458 O THR A 33 12.504 1.425 -0.965 1.00 0.00 O ATOM 459 CB THR A 33 12.286 3.445 1.781 1.00 0.00 C ATOM 460 OG1 THR A 33 11.738 4.606 2.387 1.00 0.00 O ATOM 461 CG2 THR A 33 13.817 3.599 1.684 1.00 0.00 C ATOM 0 H THR A 33 9.871 3.771 1.221 1.00 0.00 H new ATOM 0 HA THR A 33 12.260 3.886 -0.295 1.00 0.00 H new ATOM 0 HB THR A 33 12.040 2.575 2.389 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.973 4.354 2.945 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.232 3.742 2.682 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.245 2.702 1.237 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.057 4.463 1.064 1.00 0.00 H new ATOM 469 N SER A 34 11.162 0.919 0.750 1.00 0.00 N ATOM 470 CA SER A 34 10.989 -0.452 0.403 1.00 0.00 C ATOM 471 C SER A 34 9.839 -0.733 1.307 1.00 0.00 C ATOM 472 O SER A 34 9.300 0.204 1.916 1.00 0.00 O ATOM 473 CB SER A 34 12.215 -1.350 0.686 1.00 0.00 C ATOM 474 OG SER A 34 13.266 -0.996 -0.207 1.00 0.00 O ATOM 0 H SER A 34 10.730 1.170 1.639 1.00 0.00 H new ATOM 0 HA SER A 34 10.843 -0.650 -0.659 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.541 -1.227 1.719 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.950 -2.400 0.558 1.00 0.00 H new ATOM 0 HG SER A 34 12.953 -0.298 -0.820 1.00 0.00 H new ATOM 480 N GLY A 35 9.450 -2.009 1.438 1.00 0.00 N ATOM 481 CA GLY A 35 8.310 -2.360 2.207 1.00 0.00 C ATOM 482 C GLY A 35 8.387 -3.837 2.202 1.00 0.00 C ATOM 483 O GLY A 35 9.457 -4.397 1.960 1.00 0.00 O ATOM 0 H GLY A 35 9.930 -2.800 1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.356 -1.951 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.386 -1.997 1.758 1.00 0.00 H new ATOM 487 N HIS A 36 7.245 -4.492 2.446 1.00 0.00 N ATOM 488 CA HIS A 36 7.114 -5.898 2.665 1.00 0.00 C ATOM 489 C HIS A 36 5.643 -5.994 2.434 1.00 0.00 C ATOM 490 O HIS A 36 5.055 -4.995 2.019 1.00 0.00 O ATOM 491 CB HIS A 36 7.501 -6.365 4.095 1.00 0.00 C ATOM 492 CG HIS A 36 6.861 -5.582 5.217 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.654 -5.914 5.774 1.00 0.00 N ATOM 494 CD2 HIS A 36 7.295 -4.469 5.853 1.00 0.00 C ATOM 495 CE1 HIS A 36 5.368 -5.028 6.717 1.00 0.00 C ATOM 496 NE2 HIS A 36 6.348 -4.139 6.785 1.00 0.00 N ATOM 0 H HIS A 36 6.349 -4.007 2.494 1.00 0.00 H new ATOM 0 HA HIS A 36 7.763 -6.521 2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.230 -7.415 4.204 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.584 -6.303 4.201 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.073 -6.709 5.508 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.217 -3.940 5.661 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.480 -5.030 7.331 1.00 0.00 H new ATOM 505 N CYS A 37 4.985 -7.135 2.723 1.00 0.00 N ATOM 506 CA CYS A 37 3.549 -7.217 2.628 1.00 0.00 C ATOM 507 C CYS A 37 3.147 -7.771 3.938 1.00 0.00 C ATOM 508 O CYS A 37 3.994 -8.256 4.687 1.00 0.00 O ATOM 509 CB CYS A 37 3.021 -8.127 1.496 1.00 0.00 C ATOM 510 SG CYS A 37 3.290 -7.295 -0.079 1.00 0.00 S ATOM 0 H CYS A 37 5.440 -7.998 3.021 1.00 0.00 H new ATOM 0 HA CYS A 37 3.135 -6.237 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.537 -9.087 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.960 -8.333 1.639 1.00 0.00 H new ATOM 515 N GLY A 38 1.844 -7.678 4.245 1.00 0.00 N ATOM 516 CA GLY A 38 1.270 -8.081 5.480 1.00 0.00 C ATOM 517 C GLY A 38 -0.126 -7.685 5.164 1.00 0.00 C ATOM 518 O GLY A 38 -0.403 -7.326 4.015 1.00 0.00 O ATOM 0 H GLY A 38 1.156 -7.300 3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.380 -9.147 5.678 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.683 -7.553 6.339 1.00 0.00 H new ATOM 522 N PHE A 39 -1.033 -7.717 6.151 1.00 0.00 N ATOM 523 CA PHE A 39 -2.428 -7.470 5.950 1.00 0.00 C ATOM 524 C PHE A 39 -2.719 -6.652 7.169 1.00 0.00 C ATOM 525 O PHE A 39 -1.935 -6.684 8.123 1.00 0.00 O ATOM 526 CB PHE A 39 -3.219 -8.819 5.962 1.00 0.00 C ATOM 527 CG PHE A 39 -4.691 -8.790 5.606 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.285 -7.783 4.826 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.494 -9.872 6.014 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.642 -7.841 4.483 1.00 0.00 C ATOM 531 CE2 PHE A 39 -6.852 -9.934 5.672 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.429 -8.917 4.904 1.00 0.00 C ATOM 0 H PHE A 39 -0.791 -7.921 7.121 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.697 -6.992 5.008 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.723 -9.502 5.272 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.126 -9.250 6.959 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.686 -6.951 4.486 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.057 -10.667 6.600 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.082 -7.052 3.891 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -7.454 -10.768 6.002 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.475 -8.963 4.638 1.00 0.00 H new ATOM 542 N LYS A 40 -3.838 -5.912 7.168 1.00 0.00 N ATOM 543 CA LYS A 40 -4.499 -5.401 8.326 1.00 0.00 C ATOM 544 C LYS A 40 -5.862 -5.618 7.779 1.00 0.00 C ATOM 545 O LYS A 40 -6.008 -5.611 6.555 1.00 0.00 O ATOM 546 CB LYS A 40 -4.233 -3.914 8.690 1.00 0.00 C ATOM 547 CG LYS A 40 -4.321 -2.853 7.563 1.00 0.00 C ATOM 548 CD LYS A 40 -5.726 -2.370 7.132 1.00 0.00 C ATOM 549 CE LYS A 40 -6.560 -1.752 8.266 1.00 0.00 C ATOM 550 NZ LYS A 40 -7.921 -1.405 7.796 1.00 0.00 N ATOM 0 H LYS A 40 -4.312 -5.654 6.303 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.214 -5.856 9.275 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.941 -3.631 9.469 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.237 -3.852 9.127 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.750 -1.980 7.880 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.822 -3.258 6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.615 -1.634 6.336 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.274 -3.214 6.712 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.626 -2.454 9.097 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.063 -0.858 8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.576 -1.398 8.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.906 -0.464 7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.238 -2.109 7.099 1.00 0.00 H new ATOM 564 N VAL A 41 -6.881 -5.869 8.619 1.00 0.00 N ATOM 565 CA VAL A 41 -8.124 -6.395 8.115 1.00 0.00 C ATOM 566 C VAL A 41 -8.875 -5.274 7.442 1.00 0.00 C ATOM 567 O VAL A 41 -9.086 -4.211 8.024 1.00 0.00 O ATOM 568 CB VAL A 41 -8.984 -7.048 9.191 1.00 0.00 C ATOM 569 CG1 VAL A 41 -10.146 -7.830 8.537 1.00 0.00 C ATOM 570 CG2 VAL A 41 -8.098 -7.988 10.039 1.00 0.00 C ATOM 0 H VAL A 41 -6.854 -5.714 9.627 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.891 -7.188 7.404 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.414 -6.283 9.838 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.755 -8.293 9.313 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.761 -7.146 7.953 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.742 -8.603 7.883 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.704 -8.460 10.812 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.665 -8.756 9.398 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.299 -7.412 10.506 1.00 0.00 H new ATOM 580 N GLY A 42 -9.280 -5.486 6.179 1.00 0.00 N ATOM 581 CA GLY A 42 -10.029 -4.489 5.479 1.00 0.00 C ATOM 582 C GLY A 42 -10.432 -5.151 4.215 1.00 0.00 C ATOM 583 O GLY A 42 -11.565 -5.596 4.072 1.00 0.00 O ATOM 0 H GLY A 42 -9.093 -6.336 5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.898 -4.168 6.054 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.427 -3.601 5.288 1.00 0.00 H new ATOM 587 N HIS A 43 -9.491 -5.243 3.258 1.00 0.00 N ATOM 588 CA HIS A 43 -9.784 -5.734 1.936 1.00 0.00 C ATOM 589 C HIS A 43 -9.156 -7.101 1.802 1.00 0.00 C ATOM 590 O HIS A 43 -9.669 -8.072 2.353 1.00 0.00 O ATOM 591 CB HIS A 43 -9.268 -4.753 0.862 1.00 0.00 C ATOM 592 CG HIS A 43 -9.887 -3.380 0.956 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.380 -2.310 0.272 1.00 0.00 N ATOM 594 CD2 HIS A 43 -10.876 -2.908 1.751 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.019 -1.218 0.662 1.00 0.00 C ATOM 596 NE2 HIS A 43 -10.940 -1.554 1.555 1.00 0.00 N ATOM 0 H HIS A 43 -8.516 -4.976 3.397 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.861 -5.815 1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.186 -4.662 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.471 -5.168 -0.125 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -11.498 -3.490 2.415 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.822 -0.216 0.310 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -11.586 -0.914 2.017 1.00 0.00 H new ATOM 605 N GLY A 44 -8.035 -7.229 1.061 1.00 0.00 N ATOM 606 CA GLY A 44 -7.466 -8.510 0.734 1.00 0.00 C ATOM 607 C GLY A 44 -6.007 -8.261 0.574 1.00 0.00 C ATOM 608 O GLY A 44 -5.568 -7.784 -0.472 1.00 0.00 O ATOM 0 H GLY A 44 -7.516 -6.436 0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.657 -9.238 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.900 -8.911 -0.182 1.00 0.00 H new ATOM 612 N LEU A 45 -5.248 -8.559 1.652 1.00 0.00 N ATOM 613 CA LEU A 45 -3.851 -8.249 1.865 1.00 0.00 C ATOM 614 C LEU A 45 -3.621 -6.760 1.811 1.00 0.00 C ATOM 615 O LEU A 45 -4.583 -5.998 1.893 1.00 0.00 O ATOM 616 CB LEU A 45 -2.823 -9.104 1.084 1.00 0.00 C ATOM 617 CG LEU A 45 -1.834 -9.830 2.034 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.330 -11.229 2.444 1.00 0.00 C ATOM 619 CD2 LEU A 45 -0.415 -9.895 1.459 1.00 0.00 C ATOM 0 H LEU A 45 -5.644 -9.061 2.446 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.630 -8.576 2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.350 -9.840 0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.266 -8.465 0.399 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.792 -9.224 2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.601 -11.693 3.108 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.286 -11.139 2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.454 -11.846 1.554 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.239 -10.412 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.430 -10.435 0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.043 -8.884 1.294 1.00 0.00 H new ATOM 631 N ALA A 46 -2.357 -6.301 1.721 1.00 0.00 N ATOM 632 CA ALA A 46 -2.052 -4.938 1.429 1.00 0.00 C ATOM 633 C ALA A 46 -0.613 -5.068 1.079 1.00 0.00 C ATOM 634 O ALA A 46 -0.101 -6.190 1.115 1.00 0.00 O ATOM 635 CB ALA A 46 -2.264 -3.952 2.584 1.00 0.00 C ATOM 0 H ALA A 46 -1.535 -6.890 1.854 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.704 -4.515 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.003 -2.946 2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.309 -3.973 2.893 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.631 -4.235 3.425 1.00 0.00 H new ATOM 641 N CYS A 47 0.079 -3.955 0.738 1.00 0.00 N ATOM 642 CA CYS A 47 1.508 -3.993 0.483 1.00 0.00 C ATOM 643 C CYS A 47 1.930 -2.985 1.502 1.00 0.00 C ATOM 644 O CYS A 47 1.105 -2.152 1.857 1.00 0.00 O ATOM 645 CB CYS A 47 1.817 -3.614 -1.007 1.00 0.00 C ATOM 646 SG CYS A 47 3.462 -2.976 -1.503 1.00 0.00 S ATOM 0 H CYS A 47 -0.342 -3.031 0.638 1.00 0.00 H new ATOM 0 HA CYS A 47 2.021 -4.950 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.626 -4.503 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.083 -2.865 -1.304 1.00 0.00 H new ATOM 651 N TRP A 48 3.164 -3.020 2.054 1.00 0.00 N ATOM 652 CA TRP A 48 3.624 -2.010 2.995 1.00 0.00 C ATOM 653 C TRP A 48 4.568 -1.157 2.206 1.00 0.00 C ATOM 654 O TRP A 48 5.143 -1.619 1.222 1.00 0.00 O ATOM 655 CB TRP A 48 4.357 -2.584 4.253 1.00 0.00 C ATOM 656 CG TRP A 48 4.888 -1.592 5.300 1.00 0.00 C ATOM 657 CD1 TRP A 48 6.129 -1.017 5.388 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.151 -1.117 6.443 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.193 -0.178 6.477 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.993 -0.221 7.140 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.870 -1.391 6.903 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.558 0.420 8.297 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.431 -0.753 8.072 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.263 0.145 8.759 1.00 0.00 C ATOM 0 H TRP A 48 3.852 -3.746 1.854 1.00 0.00 H new ATOM 0 HA TRP A 48 2.767 -1.472 3.400 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.670 -3.264 4.757 1.00 0.00 H new ATOM 0 HB3 TRP A 48 5.199 -3.182 3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.942 -1.197 4.700 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.000 0.384 6.747 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.227 -2.079 6.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.200 1.110 8.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.439 -0.955 8.449 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.901 0.630 9.654 1.00 0.00 H new ATOM 675 N CYS A 49 4.759 0.106 2.641 1.00 0.00 N ATOM 676 CA CYS A 49 5.835 0.923 2.177 1.00 0.00 C ATOM 677 C CYS A 49 6.235 1.650 3.403 1.00 0.00 C ATOM 678 O CYS A 49 5.379 2.030 4.203 1.00 0.00 O ATOM 679 CB CYS A 49 5.435 1.994 1.152 1.00 0.00 C ATOM 680 SG CYS A 49 5.470 1.351 -0.529 1.00 0.00 S ATOM 0 H CYS A 49 4.156 0.563 3.325 1.00 0.00 H new ATOM 0 HA CYS A 49 6.585 0.301 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.434 2.361 1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.112 2.844 1.231 1.00 0.00 H new ATOM 685 N ASN A 50 7.554 1.852 3.574 1.00 0.00 N ATOM 686 CA ASN A 50 8.066 2.590 4.688 1.00 0.00 C ATOM 687 C ASN A 50 8.533 3.872 4.090 1.00 0.00 C ATOM 688 O ASN A 50 9.369 3.859 3.181 1.00 0.00 O ATOM 689 CB ASN A 50 9.244 1.888 5.410 1.00 0.00 C ATOM 690 CG ASN A 50 9.062 2.094 6.917 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.150 1.477 7.481 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.899 2.958 7.558 1.00 0.00 N ATOM 0 H ASN A 50 8.270 1.502 2.937 1.00 0.00 H new ATOM 0 HA ASN A 50 7.299 2.706 5.453 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.260 0.825 5.169 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.196 2.304 5.080 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.791 3.125 8.558 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.633 3.438 7.037 1.00 0.00 H new ATOM 699 N ALA A 51 7.974 4.992 4.599 1.00 0.00 N ATOM 700 CA ALA A 51 8.252 6.351 4.221 1.00 0.00 C ATOM 701 C ALA A 51 7.685 6.629 2.867 1.00 0.00 C ATOM 702 O ALA A 51 8.400 6.584 1.871 1.00 0.00 O ATOM 703 CB ALA A 51 9.732 6.773 4.302 1.00 0.00 C ATOM 0 H ALA A 51 7.270 4.941 5.335 1.00 0.00 H new ATOM 0 HA ALA A 51 7.759 6.968 4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.831 7.815 3.996 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.087 6.661 5.326 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.327 6.143 3.641 1.00 0.00 H new ATOM 709 N LEU A 52 6.374 6.940 2.807 1.00 0.00 N ATOM 710 CA LEU A 52 5.761 7.430 1.594 1.00 0.00 C ATOM 711 C LEU A 52 5.540 8.876 1.878 1.00 0.00 C ATOM 712 O LEU A 52 5.069 9.162 2.977 1.00 0.00 O ATOM 713 CB LEU A 52 4.371 6.832 1.277 1.00 0.00 C ATOM 714 CG LEU A 52 4.453 5.441 0.623 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.108 4.708 0.710 1.00 0.00 C ATOM 716 CD2 LEU A 52 4.941 5.503 -0.837 1.00 0.00 C ATOM 0 H LEU A 52 5.733 6.854 3.596 1.00 0.00 H new ATOM 0 HA LEU A 52 6.400 7.179 0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.793 6.761 2.198 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.832 7.509 0.614 1.00 0.00 H new ATOM 0 HG LEU A 52 5.195 4.877 1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.196 3.729 0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.828 4.585 1.756 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.343 5.289 0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.981 4.495 -1.251 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.253 6.110 -1.425 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.936 5.948 -0.870 1.00 0.00 H new ATOM 728 N PRO A 53 5.832 9.821 0.997 1.00 0.00 N ATOM 729 CA PRO A 53 5.449 11.198 1.195 1.00 0.00 C ATOM 730 C PRO A 53 3.950 11.352 1.064 1.00 0.00 C ATOM 731 O PRO A 53 3.241 10.418 0.690 1.00 0.00 O ATOM 732 CB PRO A 53 6.216 11.975 0.115 1.00 0.00 C ATOM 733 CG PRO A 53 6.630 10.952 -0.960 1.00 0.00 C ATOM 734 CD PRO A 53 6.337 9.576 -0.353 1.00 0.00 C ATOM 0 HA PRO A 53 5.692 11.570 2.190 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.591 12.757 -0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.092 12.465 0.540 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.067 11.102 -1.881 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.686 11.053 -1.211 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.603 9.036 -0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.238 8.963 -0.326 1.00 0.00 H new ATOM 742 N ASP A 54 3.445 12.540 1.419 1.00 0.00 N ATOM 743 CA ASP A 54 2.050 12.742 1.715 1.00 0.00 C ATOM 744 C ASP A 54 1.198 12.935 0.489 1.00 0.00 C ATOM 745 O ASP A 54 0.009 13.233 0.590 1.00 0.00 O ATOM 746 CB ASP A 54 1.868 13.994 2.593 1.00 0.00 C ATOM 747 CG ASP A 54 2.693 13.861 3.875 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.362 12.979 4.711 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.679 14.630 4.024 1.00 0.00 O ATOM 0 H ASP A 54 4.010 13.385 1.505 1.00 0.00 H new ATOM 0 HA ASP A 54 1.728 11.834 2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.178 14.882 2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.815 14.124 2.841 1.00 0.00 H new ATOM 754 N ASN A 55 1.782 12.755 -0.711 1.00 0.00 N ATOM 755 CA ASN A 55 1.083 12.876 -1.970 1.00 0.00 C ATOM 756 C ASN A 55 0.522 11.534 -2.348 1.00 0.00 C ATOM 757 O ASN A 55 -0.216 11.417 -3.323 1.00 0.00 O ATOM 758 CB ASN A 55 1.996 13.379 -3.129 1.00 0.00 C ATOM 759 CG ASN A 55 3.240 12.490 -3.307 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.039 12.387 -2.370 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.390 11.840 -4.494 1.00 0.00 N ATOM 0 H ASN A 55 2.769 12.518 -0.816 1.00 0.00 H new ATOM 0 HA ASN A 55 0.295 13.616 -1.830 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.426 13.397 -4.058 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.308 14.404 -2.927 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.194 11.231 -4.644 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.698 11.962 -5.233 1.00 0.00 H new ATOM 768 N VAL A 56 0.887 10.479 -1.596 1.00 0.00 N ATOM 769 CA VAL A 56 0.525 9.130 -1.916 1.00 0.00 C ATOM 770 C VAL A 56 -0.651 8.847 -1.039 1.00 0.00 C ATOM 771 O VAL A 56 -0.647 9.230 0.128 1.00 0.00 O ATOM 772 CB VAL A 56 1.657 8.159 -1.611 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.355 6.798 -2.272 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.983 8.786 -2.105 1.00 0.00 C ATOM 0 H VAL A 56 1.446 10.564 -0.747 1.00 0.00 H new ATOM 0 HA VAL A 56 0.305 9.010 -2.977 1.00 0.00 H new ATOM 0 HB VAL A 56 1.750 7.977 -0.540 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.164 6.101 -2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.419 6.402 -1.878 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.268 6.929 -3.351 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.808 8.105 -1.895 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.923 8.964 -3.179 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.153 9.731 -1.589 1.00 0.00 H new ATOM 784 N GLY A 57 -1.697 8.175 -1.558 1.00 0.00 N ATOM 785 CA GLY A 57 -2.851 7.843 -0.766 1.00 0.00 C ATOM 786 C GLY A 57 -2.692 6.393 -0.491 1.00 0.00 C ATOM 787 O GLY A 57 -2.102 5.667 -1.293 1.00 0.00 O ATOM 0 H GLY A 57 -1.747 7.860 -2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.883 8.423 0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.777 8.048 -1.304 1.00 0.00 H new ATOM 791 N ILE A 58 -3.174 5.945 0.681 1.00 0.00 N ATOM 792 CA ILE A 58 -2.874 4.641 1.194 1.00 0.00 C ATOM 793 C ILE A 58 -4.177 4.085 1.671 1.00 0.00 C ATOM 794 O ILE A 58 -5.222 4.499 1.168 1.00 0.00 O ATOM 795 CB ILE A 58 -1.794 4.676 2.267 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.125 5.594 3.468 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.479 5.116 1.584 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.025 5.569 4.531 1.00 0.00 C ATOM 0 H ILE A 58 -3.783 6.497 1.285 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.446 3.995 0.427 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.710 3.679 2.699 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.265 6.616 3.115 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.068 5.280 3.915 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.321 5.153 2.324 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.218 4.402 0.803 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.611 6.104 1.143 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.300 6.228 5.355 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.903 4.552 4.904 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.087 5.909 4.092 1.00 0.00 H new ATOM 810 N ILE A 59 -4.167 3.109 2.622 1.00 0.00 N ATOM 811 CA ILE A 59 -5.389 2.542 3.139 1.00 0.00 C ATOM 812 C ILE A 59 -5.985 3.603 4.009 1.00 0.00 C ATOM 813 O ILE A 59 -5.301 4.174 4.859 1.00 0.00 O ATOM 814 CB ILE A 59 -5.307 1.265 3.988 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.108 0.337 3.702 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.643 0.510 3.819 1.00 0.00 C ATOM 817 CD1 ILE A 59 -3.952 -0.098 2.251 1.00 0.00 C ATOM 0 H ILE A 59 -3.317 2.718 3.027 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.957 2.236 2.261 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.135 1.579 5.017 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.195 0.845 4.012 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.203 -0.554 4.323 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.621 -0.406 4.410 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.463 1.142 4.159 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.789 0.260 2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.081 -0.747 2.157 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.844 -0.640 1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.819 0.781 1.620 1.00 0.00 H new ATOM 829 N VAL A 60 -7.266 3.908 3.768 1.00 0.00 N ATOM 830 CA VAL A 60 -8.017 4.870 4.510 1.00 0.00 C ATOM 831 C VAL A 60 -9.153 4.034 5.028 1.00 0.00 C ATOM 832 O VAL A 60 -9.945 3.517 4.242 1.00 0.00 O ATOM 833 CB VAL A 60 -8.483 5.992 3.591 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.500 6.913 4.283 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.240 6.768 3.098 1.00 0.00 C ATOM 0 H VAL A 60 -7.805 3.466 3.023 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.469 5.375 5.306 1.00 0.00 H new ATOM 0 HB VAL A 60 -9.006 5.567 2.734 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.807 7.699 3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.372 6.332 4.582 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.043 7.362 5.165 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.554 7.576 2.438 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.708 7.184 3.953 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.580 6.091 2.555 1.00 0.00 H new ATOM 845 N GLU A 61 -9.242 3.832 6.363 1.00 0.00 N ATOM 846 CA GLU A 61 -10.203 2.957 6.997 1.00 0.00 C ATOM 847 C GLU A 61 -9.979 1.550 6.474 1.00 0.00 C ATOM 848 O GLU A 61 -8.851 1.067 6.439 1.00 0.00 O ATOM 849 CB GLU A 61 -11.661 3.474 6.807 1.00 0.00 C ATOM 850 CG GLU A 61 -12.716 2.946 7.800 1.00 0.00 C ATOM 851 CD GLU A 61 -12.352 3.371 9.221 1.00 0.00 C ATOM 852 OE1 GLU A 61 -12.318 4.604 9.481 1.00 0.00 O ATOM 853 OE2 GLU A 61 -12.096 2.470 10.064 1.00 0.00 O ATOM 0 H GLU A 61 -8.623 4.294 7.029 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.056 2.945 8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.648 4.562 6.871 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.984 3.218 5.798 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.701 3.332 7.537 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.773 1.859 7.740 1.00 0.00 H new ATOM 860 N GLY A 62 -11.047 0.895 6.000 1.00 0.00 N ATOM 861 CA GLY A 62 -10.987 -0.289 5.197 1.00 0.00 C ATOM 862 C GLY A 62 -12.334 -0.275 4.563 1.00 0.00 C ATOM 863 O GLY A 62 -13.045 -1.273 4.567 1.00 0.00 O ATOM 0 H GLY A 62 -12.002 1.203 6.183 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.185 -0.247 4.460 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -10.823 -1.185 5.796 1.00 0.00 H new ATOM 867 N GLU A 63 -12.733 0.916 4.058 1.00 0.00 N ATOM 868 CA GLU A 63 -14.102 1.217 3.707 1.00 0.00 C ATOM 869 C GLU A 63 -14.469 0.567 2.409 1.00 0.00 C ATOM 870 O GLU A 63 -15.416 -0.211 2.321 1.00 0.00 O ATOM 871 CB GLU A 63 -14.330 2.746 3.577 1.00 0.00 C ATOM 872 CG GLU A 63 -15.791 3.151 3.279 1.00 0.00 C ATOM 873 CD GLU A 63 -15.928 4.669 3.137 1.00 0.00 C ATOM 874 OE1 GLU A 63 -14.905 5.391 3.275 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.075 5.123 2.878 1.00 0.00 O ATOM 0 H GLU A 63 -12.090 1.690 3.889 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.731 0.829 4.508 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.014 3.228 4.502 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.690 3.130 2.783 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.126 2.666 2.362 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.439 2.798 4.081 1.00 0.00 H new ATOM 882 N LYS A 64 -13.719 0.906 1.351 1.00 0.00 N ATOM 883 CA LYS A 64 -14.009 0.423 0.037 1.00 0.00 C ATOM 884 C LYS A 64 -12.728 0.752 -0.651 1.00 0.00 C ATOM 885 O LYS A 64 -11.756 1.122 0.011 1.00 0.00 O ATOM 886 CB LYS A 64 -15.223 1.126 -0.650 1.00 0.00 C ATOM 887 CG LYS A 64 -15.969 0.292 -1.719 1.00 0.00 C ATOM 888 CD LYS A 64 -16.702 -0.959 -1.189 1.00 0.00 C ATOM 889 CE LYS A 64 -17.928 -0.677 -0.302 1.00 0.00 C ATOM 890 NZ LYS A 64 -18.962 0.099 -1.027 1.00 0.00 N ATOM 0 H LYS A 64 -12.905 1.519 1.404 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.305 -0.626 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.937 1.413 0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -14.870 2.046 -1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -16.696 0.935 -2.215 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.251 -0.022 -2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.021 -1.561 -2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.994 -1.561 -0.620 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -18.354 -1.620 0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -17.616 -0.127 0.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -19.824 0.154 -0.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -18.608 1.059 -1.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -19.180 -0.371 -1.929 1.00 0.00 H new ATOM 904 N CYS A 65 -12.713 0.655 -1.989 1.00 0.00 N ATOM 905 CA CYS A 65 -11.603 0.955 -2.829 1.00 0.00 C ATOM 906 C CYS A 65 -12.263 1.899 -3.770 1.00 0.00 C ATOM 907 O CYS A 65 -13.473 1.786 -3.970 1.00 0.00 O ATOM 908 CB CYS A 65 -11.116 -0.285 -3.630 1.00 0.00 C ATOM 909 SG CYS A 65 -9.888 0.059 -4.938 1.00 0.00 S ATOM 0 H CYS A 65 -13.530 0.347 -2.516 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.726 1.315 -2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.686 -1.002 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.982 -0.765 -4.086 1.00 0.00 H new ATOM 914 N HIS A 66 -11.492 2.816 -4.374 1.00 0.00 N ATOM 915 CA HIS A 66 -11.944 3.539 -5.526 1.00 0.00 C ATOM 916 C HIS A 66 -10.665 3.878 -6.213 1.00 0.00 C ATOM 917 O HIS A 66 -9.798 4.510 -5.611 1.00 0.00 O ATOM 918 CB HIS A 66 -12.794 4.810 -5.247 1.00 0.00 C ATOM 919 CG HIS A 66 -12.306 5.720 -4.146 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.835 5.431 -2.910 1.00 0.00 N flip ATOM 921 CD2 HIS A 66 -12.420 7.083 -4.222 1.00 0.00 C flip ATOM 922 CE1 HIS A 66 -11.647 6.620 -2.259 1.00 0.00 C flip ATOM 923 NE2 HIS A 66 -12.005 7.603 -3.073 1.00 0.00 N flip ATOM 0 H HIS A 66 -10.551 3.060 -4.066 1.00 0.00 H new ATOM 0 HA HIS A 66 -12.642 2.937 -6.108 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -12.852 5.390 -6.168 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -13.809 4.495 -5.004 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.785 7.640 -5.072 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.271 6.737 -1.253 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -11.968 8.598 -2.852 1.00 0.00 H new ATOM 932 N SER A 67 -10.492 3.405 -7.466 1.00 0.00 N ATOM 933 CA SER A 67 -9.274 3.550 -8.212 1.00 0.00 C ATOM 934 C SER A 67 -9.175 5.001 -8.727 1.00 0.00 C ATOM 935 O SER A 67 -10.022 5.448 -9.508 1.00 0.00 O ATOM 936 CB SER A 67 -9.253 2.618 -9.441 1.00 0.00 C ATOM 937 OG SER A 67 -9.607 1.293 -9.049 1.00 0.00 O ATOM 0 H SER A 67 -11.222 2.907 -7.975 1.00 0.00 H new ATOM 0 HA SER A 67 -8.443 3.296 -7.553 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.949 2.982 -10.197 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.261 2.620 -9.894 1.00 0.00 H new ATOM 0 HG SER A 67 -9.594 0.705 -9.833 1.00 0.00 H new HETATM 943 N NH2 A 68 -8.124 5.732 -8.267 1.00 0.00 N TER 946 NH2 A 68