USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 398 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 SER OG : rot 157:sc= 1.64 USER MOD Set 1.2: A 48 LYS NZ :NH3+ -148:sc= 1.46 (180deg=-1.5) USER MOD Set 2.1: A 22 ASN : amide:sc= 0.671 K(o=0.15,f=-2.6) USER MOD Set 2.2: A 24 HIS : no HE2:sc= -1.51 K(o=0.15,f=-5.3!) USER MOD Set 2.3: A 35 LYS NZ :NH3+ -152:sc= 0.985 (180deg=-0.0296) USER MOD Set 3.1: A 30 GLN : amide:sc= 1.3 K(o=1.7,f=-0.067) USER MOD Set 3.2: A 32 TYR OH : rot 73:sc= 0.422 USER MOD Single : A 1 GLN : amide:sc= 0.306 K(o=0.31,f=-5.7!) USER MOD Single : A 1 GLN N :NH3+ 169:sc= 1.27 (180deg=1.07) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= 1.54 (180deg=1.06) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -7:sc= -0.385 USER MOD Single : A 21 SER OG : rot -53:sc= 0.315 USER MOD Single : A 27 SER OG : rot 160:sc= 0.96 USER MOD Single : A 31 THR OG1 : rot 150:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -2.3! C(o=-2.3!,f=-9.8!) USER MOD Single : A 40 LYS NZ :NH3+ -162:sc= -1.34! (180deg=-2.57!) USER MOD Single : A 44 LYS NZ :NH3+ -172:sc= -2.35! (180deg=-2.81!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 177:sc= 0.737 (180deg=0.732) USER MOD Single : A 53 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 56 LYS NZ :NH3+ -132:sc= -3.02! (180deg=-6.43!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.757 4.484 8.073 1.00 0.00 N ATOM 2 CA GLN A 1 -4.479 3.406 7.125 1.00 0.00 C ATOM 3 C GLN A 1 -4.643 3.921 5.694 1.00 0.00 C ATOM 4 O GLN A 1 -5.519 4.739 5.437 1.00 0.00 O ATOM 5 CB GLN A 1 -5.457 2.237 7.388 1.00 0.00 C ATOM 6 CG GLN A 1 -5.290 1.046 6.452 1.00 0.00 C ATOM 7 CD GLN A 1 -3.915 0.434 6.545 1.00 0.00 C ATOM 8 OE1 GLN A 1 -3.001 0.843 5.837 1.00 0.00 O ATOM 9 NE2 GLN A 1 -3.766 -0.542 7.398 1.00 0.00 N ATOM 0 H1 GLN A 1 -4.828 4.092 9.034 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.987 5.182 8.040 1.00 0.00 H new ATOM 0 H3 GLN A 1 -5.654 4.946 7.820 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.455 3.056 7.254 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -5.327 1.896 8.415 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.478 2.609 7.303 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -6.038 0.291 6.691 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -5.475 1.364 5.426 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -4.556 -0.848 7.966 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -2.859 -0.999 7.497 1.00 0.00 H new ATOM 18 N GLY A 2 -3.783 3.471 4.781 1.00 0.00 N ATOM 19 CA GLY A 2 -3.961 3.798 3.379 1.00 0.00 C ATOM 20 C GLY A 2 -2.974 4.806 2.807 1.00 0.00 C ATOM 21 O GLY A 2 -3.062 6.013 3.089 1.00 0.00 O ATOM 0 H GLY A 2 -2.971 2.889 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.891 2.878 2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.970 4.186 3.240 1.00 0.00 H new ATOM 25 N GLY A 3 -2.043 4.314 2.005 1.00 0.00 N ATOM 26 CA GLY A 3 -1.133 5.173 1.270 1.00 0.00 C ATOM 27 C GLY A 3 0.113 5.534 2.035 1.00 0.00 C ATOM 28 O GLY A 3 1.090 4.800 2.020 1.00 0.00 O ATOM 0 H GLY A 3 -1.899 3.317 1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.848 4.676 0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.656 6.088 0.993 1.00 0.00 H new ATOM 32 N GLN A 4 0.065 6.667 2.695 1.00 0.00 N ATOM 33 CA GLN A 4 1.178 7.183 3.464 1.00 0.00 C ATOM 34 C GLN A 4 1.349 6.382 4.745 1.00 0.00 C ATOM 35 O GLN A 4 0.516 5.517 5.065 1.00 0.00 O ATOM 36 CB GLN A 4 0.908 8.654 3.796 1.00 0.00 C ATOM 37 CG GLN A 4 -0.354 8.873 4.626 1.00 0.00 C ATOM 38 CD GLN A 4 -0.601 10.324 4.977 1.00 0.00 C ATOM 39 OE1 GLN A 4 -1.260 11.047 4.239 1.00 0.00 O ATOM 40 NE2 GLN A 4 -0.105 10.750 6.112 1.00 0.00 N ATOM 0 H GLN A 4 -0.760 7.267 2.715 1.00 0.00 H new ATOM 0 HA GLN A 4 2.096 7.098 2.882 1.00 0.00 H new ATOM 0 HB2 GLN A 4 1.763 9.058 4.338 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.824 9.218 2.867 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.213 8.489 4.075 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.280 8.292 5.546 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.439 10.118 6.700 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.263 11.713 6.408 1.00 0.00 H new ATOM 49 N VAL A 5 2.412 6.663 5.483 1.00 0.00 N ATOM 50 CA VAL A 5 2.617 6.005 6.761 1.00 0.00 C ATOM 51 C VAL A 5 1.701 6.641 7.797 1.00 0.00 C ATOM 52 O VAL A 5 2.074 7.536 8.546 1.00 0.00 O ATOM 53 CB VAL A 5 4.082 6.007 7.257 1.00 0.00 C ATOM 54 CG1 VAL A 5 4.206 5.144 8.512 1.00 0.00 C ATOM 55 CG2 VAL A 5 5.023 5.504 6.169 1.00 0.00 C ATOM 0 H VAL A 5 3.136 7.333 5.223 1.00 0.00 H new ATOM 0 HA VAL A 5 2.371 4.953 6.615 1.00 0.00 H new ATOM 0 HB VAL A 5 4.366 7.031 7.501 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.240 5.149 8.857 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.561 5.544 9.294 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.906 4.122 8.282 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.048 5.514 6.541 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.748 4.486 5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.948 6.151 5.295 1.00 0.00 H new ATOM 65 N ASP A 6 0.497 6.238 7.697 1.00 0.00 N ATOM 66 CA ASP A 6 -0.612 6.635 8.497 1.00 0.00 C ATOM 67 C ASP A 6 -1.221 5.356 8.952 1.00 0.00 C ATOM 68 O ASP A 6 -2.061 4.796 8.280 1.00 0.00 O ATOM 69 CB ASP A 6 -1.545 7.456 7.588 1.00 0.00 C ATOM 70 CG ASP A 6 -2.975 7.733 8.043 1.00 0.00 C ATOM 71 OD1 ASP A 6 -3.849 6.881 7.774 1.00 0.00 O ATOM 72 OD2 ASP A 6 -3.281 8.852 8.471 1.00 0.00 O ATOM 0 H ASP A 6 0.227 5.556 6.988 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.371 7.253 9.362 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.065 8.418 7.410 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.600 6.944 6.627 1.00 0.00 H new ATOM 77 N CYS A 7 -0.624 4.823 10.007 1.00 0.00 N ATOM 78 CA CYS A 7 -0.955 3.527 10.605 1.00 0.00 C ATOM 79 C CYS A 7 -1.351 2.424 9.627 1.00 0.00 C ATOM 80 O CYS A 7 -2.543 2.203 9.349 1.00 0.00 O ATOM 81 CB CYS A 7 -1.896 3.658 11.782 1.00 0.00 C ATOM 82 SG CYS A 7 -3.462 4.583 11.447 1.00 0.00 S ATOM 0 H CYS A 7 0.137 5.297 10.494 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.004 3.167 10.998 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.152 2.659 12.133 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.367 4.156 12.595 1.00 0.00 H new ATOM 87 N GLY A 8 -0.357 1.738 9.105 1.00 0.00 N ATOM 88 CA GLY A 8 -0.609 0.739 8.127 1.00 0.00 C ATOM 89 C GLY A 8 -0.567 -0.637 8.697 1.00 0.00 C ATOM 90 O GLY A 8 -1.333 -1.509 8.297 1.00 0.00 O ATOM 0 H GLY A 8 0.625 1.864 9.350 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.586 0.913 7.677 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.129 0.821 7.329 1.00 0.00 H new ATOM 94 N GLU A 9 0.310 -0.825 9.638 1.00 0.00 N ATOM 95 CA GLU A 9 0.521 -2.063 10.256 1.00 0.00 C ATOM 96 C GLU A 9 -0.568 -2.260 11.287 1.00 0.00 C ATOM 97 O GLU A 9 -1.079 -3.344 11.471 1.00 0.00 O ATOM 98 CB GLU A 9 1.854 -2.002 10.921 1.00 0.00 C ATOM 99 CG GLU A 9 2.987 -1.405 10.091 1.00 0.00 C ATOM 100 CD GLU A 9 3.174 0.087 10.377 1.00 0.00 C ATOM 101 OE1 GLU A 9 2.195 0.871 10.233 1.00 0.00 O ATOM 102 OE2 GLU A 9 4.273 0.460 10.814 1.00 0.00 O ATOM 0 H GLU A 9 0.910 -0.082 9.996 1.00 0.00 H new ATOM 0 HA GLU A 9 0.497 -2.888 9.544 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.755 -1.420 11.837 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.138 -3.012 11.215 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.914 -1.936 10.306 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.776 -1.549 9.031 1.00 0.00 H new ATOM 109 N PHE A 10 -0.856 -1.166 11.999 1.00 0.00 N ATOM 110 CA PHE A 10 -1.993 -1.008 12.905 1.00 0.00 C ATOM 111 C PHE A 10 -1.957 -1.892 14.162 1.00 0.00 C ATOM 112 O PHE A 10 -2.789 -1.784 15.049 1.00 0.00 O ATOM 113 CB PHE A 10 -3.242 -1.149 12.068 1.00 0.00 C ATOM 114 CG PHE A 10 -4.575 -0.806 12.668 1.00 0.00 C ATOM 115 CD1 PHE A 10 -5.009 0.506 12.710 1.00 0.00 C ATOM 116 CD2 PHE A 10 -5.421 -1.804 13.128 1.00 0.00 C ATOM 117 CE1 PHE A 10 -6.259 0.821 13.201 1.00 0.00 C ATOM 118 CE2 PHE A 10 -6.668 -1.496 13.629 1.00 0.00 C ATOM 119 CZ PHE A 10 -7.090 -0.181 13.662 1.00 0.00 C ATOM 0 H PHE A 10 -0.275 -0.329 11.956 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.960 -0.018 13.359 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.113 -0.528 11.181 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.293 -2.183 11.728 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.362 1.294 12.354 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.099 -2.834 13.093 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.587 1.850 13.225 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.313 -2.281 13.995 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.069 0.063 14.048 1.00 0.00 H new ATOM 129 N GLN A 11 -1.008 -2.713 14.214 1.00 0.00 N ATOM 130 CA GLN A 11 -0.792 -3.624 15.302 1.00 0.00 C ATOM 131 C GLN A 11 0.655 -3.627 15.698 1.00 0.00 C ATOM 132 O GLN A 11 1.072 -4.326 16.615 1.00 0.00 O ATOM 133 CB GLN A 11 -1.109 -4.965 14.812 1.00 0.00 C ATOM 134 CG GLN A 11 -2.431 -5.049 14.135 1.00 0.00 C ATOM 135 CD GLN A 11 -2.762 -6.429 13.628 1.00 0.00 C ATOM 136 OE1 GLN A 11 -2.446 -6.789 12.509 1.00 0.00 O ATOM 137 NE2 GLN A 11 -3.412 -7.212 14.450 1.00 0.00 N ATOM 0 H GLN A 11 -0.309 -2.795 13.475 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.406 -3.332 16.154 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.332 -5.283 14.117 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.093 -5.663 15.649 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.207 -4.731 14.831 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.447 -4.350 13.299 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.662 -6.879 15.381 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.669 -8.155 14.160 1.00 0.00 H new ATOM 146 N ASP A 12 1.389 -2.848 15.001 1.00 0.00 N ATOM 147 CA ASP A 12 2.836 -2.777 15.159 1.00 0.00 C ATOM 148 C ASP A 12 3.180 -1.936 16.403 1.00 0.00 C ATOM 149 O ASP A 12 2.448 -1.896 17.398 1.00 0.00 O ATOM 150 CB ASP A 12 3.398 -2.198 13.833 1.00 0.00 C ATOM 151 CG ASP A 12 4.918 -2.239 13.606 1.00 0.00 C ATOM 152 OD1 ASP A 12 5.647 -1.481 14.252 1.00 0.00 O ATOM 153 OD2 ASP A 12 5.374 -2.965 12.724 1.00 0.00 O ATOM 0 H ASP A 12 1.021 -2.221 14.286 1.00 0.00 H new ATOM 0 HA ASP A 12 3.292 -3.751 15.333 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.924 -2.733 13.010 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.079 -1.158 13.763 1.00 0.00 H new ATOM 158 N THR A 13 4.241 -1.340 16.366 1.00 0.00 N ATOM 159 CA THR A 13 4.731 -0.552 17.455 1.00 0.00 C ATOM 160 C THR A 13 5.341 0.778 16.973 1.00 0.00 C ATOM 161 O THR A 13 5.080 1.841 17.559 1.00 0.00 O ATOM 162 CB THR A 13 5.732 -1.371 18.335 1.00 0.00 C ATOM 163 OG1 THR A 13 6.020 -0.681 19.556 1.00 0.00 O ATOM 164 CG2 THR A 13 7.041 -1.689 17.603 1.00 0.00 C ATOM 0 H THR A 13 4.863 -1.355 15.558 1.00 0.00 H new ATOM 0 HA THR A 13 3.879 -0.293 18.084 1.00 0.00 H new ATOM 0 HB THR A 13 5.240 -2.318 18.557 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.646 -1.211 20.092 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.697 -2.258 18.261 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.825 -2.276 16.710 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.533 -0.759 17.316 1.00 0.00 H new ATOM 172 N LYS A 14 6.052 0.723 15.856 1.00 0.00 N ATOM 173 CA LYS A 14 6.778 1.869 15.288 1.00 0.00 C ATOM 174 C LYS A 14 5.821 2.798 14.537 1.00 0.00 C ATOM 175 O LYS A 14 6.224 3.820 13.988 1.00 0.00 O ATOM 176 CB LYS A 14 7.824 1.317 14.321 1.00 0.00 C ATOM 177 CG LYS A 14 7.242 0.821 12.997 1.00 0.00 C ATOM 178 CD LYS A 14 8.235 0.000 12.203 1.00 0.00 C ATOM 179 CE LYS A 14 7.633 -0.464 10.882 1.00 0.00 C ATOM 180 NZ LYS A 14 6.327 -1.142 11.060 1.00 0.00 N ATOM 0 H LYS A 14 6.147 -0.129 15.304 1.00 0.00 H new ATOM 0 HA LYS A 14 7.247 2.446 16.085 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.560 2.094 14.115 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.354 0.496 14.804 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.354 0.220 13.196 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.922 1.676 12.401 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.129 0.593 12.010 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.546 -0.865 12.788 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.506 0.395 10.223 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.328 -1.144 10.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.049 -1.600 10.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.408 -1.860 11.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.606 -0.442 11.329 1.00 0.00 H new ATOM 194 N VAL A 15 4.569 2.407 14.545 1.00 0.00 N ATOM 195 CA VAL A 15 3.502 3.045 13.847 1.00 0.00 C ATOM 196 C VAL A 15 3.391 4.513 14.154 1.00 0.00 C ATOM 197 O VAL A 15 3.124 4.937 15.320 1.00 0.00 O ATOM 198 CB VAL A 15 2.155 2.361 14.137 1.00 0.00 C ATOM 199 CG1 VAL A 15 1.057 2.983 13.339 1.00 0.00 C ATOM 200 CG2 VAL A 15 2.239 0.912 13.828 1.00 0.00 C ATOM 0 H VAL A 15 4.261 1.589 15.071 1.00 0.00 H new ATOM 0 HA VAL A 15 3.743 2.944 12.789 1.00 0.00 H new ATOM 0 HB VAL A 15 1.931 2.492 15.196 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.116 2.481 13.562 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.975 4.039 13.595 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.278 2.883 12.276 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.280 0.439 14.037 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.487 0.778 12.775 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.012 0.453 14.444 1.00 0.00 H new ATOM 210 N TYR A 16 3.601 5.259 13.115 1.00 0.00 N ATOM 211 CA TYR A 16 3.456 6.664 13.093 1.00 0.00 C ATOM 212 C TYR A 16 1.987 7.005 13.058 1.00 0.00 C ATOM 213 O TYR A 16 1.125 6.124 12.944 1.00 0.00 O ATOM 214 CB TYR A 16 4.212 7.275 11.908 1.00 0.00 C ATOM 215 CG TYR A 16 5.711 7.036 11.962 1.00 0.00 C ATOM 216 CD1 TYR A 16 6.552 7.929 12.611 1.00 0.00 C ATOM 217 CD2 TYR A 16 6.280 5.915 11.370 1.00 0.00 C ATOM 218 CE1 TYR A 16 7.916 7.711 12.666 1.00 0.00 C ATOM 219 CE2 TYR A 16 7.639 5.689 11.422 1.00 0.00 C ATOM 220 CZ TYR A 16 8.452 6.588 12.071 1.00 0.00 C ATOM 221 OH TYR A 16 9.808 6.367 12.125 1.00 0.00 O ATOM 0 H TYR A 16 3.893 4.875 12.216 1.00 0.00 H new ATOM 0 HA TYR A 16 3.893 7.092 13.995 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.818 6.858 10.981 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.023 8.348 11.880 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.135 8.808 13.080 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.645 5.207 10.859 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.559 8.416 13.172 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.062 4.811 10.956 1.00 0.00 H new ATOM 0 HH TYR A 16 10.022 5.532 11.659 1.00 0.00 H new ATOM 231 N CYS A 17 1.695 8.229 13.150 1.00 0.00 N ATOM 232 CA CYS A 17 0.347 8.625 13.312 1.00 0.00 C ATOM 233 C CYS A 17 -0.300 9.079 12.018 1.00 0.00 C ATOM 234 O CYS A 17 0.309 9.043 10.953 1.00 0.00 O ATOM 235 CB CYS A 17 0.261 9.642 14.416 1.00 0.00 C ATOM 236 SG CYS A 17 0.734 11.315 14.030 1.00 0.00 S ATOM 0 H CYS A 17 2.371 8.992 13.117 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.240 7.754 13.604 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.767 9.658 14.779 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.885 9.297 15.240 1.00 0.00 H new ATOM 241 N THR A 18 -1.543 9.450 12.131 1.00 0.00 N ATOM 242 CA THR A 18 -2.361 9.806 11.028 1.00 0.00 C ATOM 243 C THR A 18 -2.130 11.170 10.500 1.00 0.00 C ATOM 244 O THR A 18 -1.471 12.016 11.096 1.00 0.00 O ATOM 245 CB THR A 18 -3.826 9.831 11.405 1.00 0.00 C ATOM 246 OG1 THR A 18 -4.049 10.871 12.351 1.00 0.00 O ATOM 247 CG2 THR A 18 -4.262 8.587 12.000 1.00 0.00 C ATOM 0 H THR A 18 -2.023 9.512 13.029 1.00 0.00 H new ATOM 0 HA THR A 18 -2.101 9.048 10.289 1.00 0.00 H new ATOM 0 HB THR A 18 -4.392 9.993 10.488 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.190 11.254 12.624 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.320 8.656 12.253 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.110 7.772 11.292 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.685 8.394 12.904 1.00 0.00 H new ATOM 255 N ARG A 19 -2.838 11.379 9.447 1.00 0.00 N ATOM 256 CA ARG A 19 -2.943 12.635 8.766 1.00 0.00 C ATOM 257 C ARG A 19 -4.050 13.494 9.441 1.00 0.00 C ATOM 258 O ARG A 19 -4.259 14.649 9.092 1.00 0.00 O ATOM 259 CB ARG A 19 -3.305 12.348 7.305 1.00 0.00 C ATOM 260 CG ARG A 19 -4.742 11.852 7.116 1.00 0.00 C ATOM 261 CD ARG A 19 -4.924 11.090 5.821 1.00 0.00 C ATOM 262 NE ARG A 19 -4.409 9.713 5.925 1.00 0.00 N ATOM 263 CZ ARG A 19 -4.218 8.873 4.900 1.00 0.00 C ATOM 264 NH1 ARG A 19 -4.219 9.325 3.648 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.978 7.592 5.135 1.00 0.00 N ATOM 0 H ARG A 19 -3.392 10.643 9.009 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.003 13.185 8.813 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.163 13.256 6.719 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.617 11.602 6.909 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.015 11.210 7.954 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.422 12.703 7.132 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.982 11.065 5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.408 11.612 5.015 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.178 9.371 6.858 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.366 10.317 3.464 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.073 8.679 2.872 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.939 7.248 6.094 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.832 6.949 4.357 1.00 0.00 H new ATOM 279 N GLU A 20 -4.751 12.899 10.403 1.00 0.00 N ATOM 280 CA GLU A 20 -5.856 13.563 11.079 1.00 0.00 C ATOM 281 C GLU A 20 -5.469 14.159 12.445 1.00 0.00 C ATOM 282 O GLU A 20 -4.750 13.549 13.245 1.00 0.00 O ATOM 283 CB GLU A 20 -7.007 12.603 11.299 1.00 0.00 C ATOM 284 CG GLU A 20 -7.816 12.202 10.091 1.00 0.00 C ATOM 285 CD GLU A 20 -8.933 11.262 10.501 1.00 0.00 C ATOM 286 OE1 GLU A 20 -9.962 11.730 11.031 1.00 0.00 O ATOM 287 OE2 GLU A 20 -8.762 10.034 10.381 1.00 0.00 O ATOM 0 H GLU A 20 -4.569 11.951 10.732 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.147 14.380 10.419 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.607 11.696 11.753 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.685 13.051 12.025 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.233 13.088 9.612 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.172 11.717 9.357 1.00 0.00 H new ATOM 294 N SER A 21 -6.029 15.319 12.719 1.00 0.00 N ATOM 295 CA SER A 21 -5.863 16.042 13.982 1.00 0.00 C ATOM 296 C SER A 21 -7.201 15.960 14.738 1.00 0.00 C ATOM 297 O SER A 21 -7.505 16.729 15.637 1.00 0.00 O ATOM 298 CB SER A 21 -5.596 17.468 13.643 1.00 0.00 C ATOM 299 OG SER A 21 -5.257 18.235 14.783 1.00 0.00 O ATOM 0 H SER A 21 -6.631 15.807 12.056 1.00 0.00 H new ATOM 0 HA SER A 21 -5.054 15.629 14.585 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.784 17.521 12.917 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.478 17.898 13.167 1.00 0.00 H new ATOM 0 HG SER A 21 -5.942 18.115 15.473 1.00 0.00 H new ATOM 305 N ASN A 22 -7.921 15.007 14.328 1.00 0.00 N ATOM 306 CA ASN A 22 -9.305 14.690 14.750 1.00 0.00 C ATOM 307 C ASN A 22 -9.329 13.994 16.138 1.00 0.00 C ATOM 308 O ASN A 22 -8.894 12.864 16.239 1.00 0.00 O ATOM 309 CB ASN A 22 -9.858 13.703 13.714 1.00 0.00 C ATOM 310 CG ASN A 22 -11.353 13.457 13.768 1.00 0.00 C ATOM 311 OD1 ASN A 22 -12.007 13.653 14.783 1.00 0.00 O ATOM 312 ND2 ASN A 22 -11.880 12.928 12.694 1.00 0.00 N ATOM 0 H ASN A 22 -7.576 14.346 13.632 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.889 15.608 14.819 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.605 14.070 12.719 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.347 12.749 13.841 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.866 12.665 12.686 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.305 12.778 11.865 1.00 0.00 H new ATOM 319 N PRO A 23 -9.827 14.651 17.208 1.00 0.00 N ATOM 320 CA PRO A 23 -9.888 14.044 18.569 1.00 0.00 C ATOM 321 C PRO A 23 -10.873 12.855 18.624 1.00 0.00 C ATOM 322 O PRO A 23 -11.864 12.848 17.913 1.00 0.00 O ATOM 323 CB PRO A 23 -10.379 15.197 19.449 1.00 0.00 C ATOM 324 CG PRO A 23 -11.098 16.113 18.517 1.00 0.00 C ATOM 325 CD PRO A 23 -10.384 16.015 17.196 1.00 0.00 C ATOM 0 HA PRO A 23 -8.928 13.636 18.885 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.040 14.838 20.238 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.546 15.704 19.937 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.144 15.823 18.416 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.086 17.137 18.891 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.066 16.163 16.359 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.601 16.768 17.106 1.00 0.00 H new ATOM 333 N HIS A 24 -10.618 11.872 19.487 1.00 0.00 N ATOM 334 CA HIS A 24 -11.374 10.610 19.532 1.00 0.00 C ATOM 335 C HIS A 24 -11.329 10.048 20.920 1.00 0.00 C ATOM 336 O HIS A 24 -10.263 9.956 21.546 1.00 0.00 O ATOM 337 CB HIS A 24 -10.740 9.573 18.580 1.00 0.00 C ATOM 338 CG HIS A 24 -11.125 9.608 17.096 1.00 0.00 C ATOM 339 ND1 HIS A 24 -11.481 10.723 16.383 1.00 0.00 N ATOM 340 CD2 HIS A 24 -11.224 8.579 16.214 1.00 0.00 C ATOM 341 CE1 HIS A 24 -11.779 10.361 15.143 1.00 0.00 C ATOM 342 NE2 HIS A 24 -11.640 9.062 14.977 1.00 0.00 N ATOM 0 H HIS A 24 -9.875 11.925 20.183 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.402 10.814 19.231 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.657 9.683 18.644 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -10.983 8.581 18.962 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -11.512 11.675 16.747 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.012 7.544 16.439 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.095 11.044 14.368 1.00 0.00 H new ATOM 350 N CYS A 25 -12.462 9.697 21.380 1.00 0.00 N ATOM 351 CA CYS A 25 -12.640 9.025 22.615 1.00 0.00 C ATOM 352 C CYS A 25 -12.835 7.595 22.257 1.00 0.00 C ATOM 353 O CYS A 25 -13.869 7.227 21.681 1.00 0.00 O ATOM 354 CB CYS A 25 -13.882 9.509 23.357 1.00 0.00 C ATOM 355 SG CYS A 25 -14.068 8.725 25.011 1.00 0.00 S ATOM 0 H CYS A 25 -13.337 9.876 20.888 1.00 0.00 H new ATOM 0 HA CYS A 25 -11.785 9.203 23.268 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.831 10.591 23.476 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.766 9.295 22.756 1.00 0.00 H new ATOM 360 N GLY A 26 -11.874 6.798 22.545 1.00 0.00 N ATOM 361 CA GLY A 26 -11.912 5.461 22.149 1.00 0.00 C ATOM 362 C GLY A 26 -12.852 4.681 22.962 1.00 0.00 C ATOM 363 O GLY A 26 -13.098 5.001 24.122 1.00 0.00 O ATOM 0 H GLY A 26 -11.039 7.067 23.065 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.201 5.400 21.100 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.915 5.029 22.231 1.00 0.00 H new ATOM 367 N SER A 27 -13.381 3.672 22.361 1.00 0.00 N ATOM 368 CA SER A 27 -14.307 2.744 22.990 1.00 0.00 C ATOM 369 C SER A 27 -13.637 2.080 24.199 1.00 0.00 C ATOM 370 O SER A 27 -14.284 1.730 25.174 1.00 0.00 O ATOM 371 CB SER A 27 -14.736 1.686 21.976 1.00 0.00 C ATOM 372 OG SER A 27 -13.593 1.062 21.405 1.00 0.00 O ATOM 0 H SER A 27 -13.186 3.447 21.385 1.00 0.00 H new ATOM 0 HA SER A 27 -15.188 3.286 23.333 1.00 0.00 H new ATOM 0 HB2 SER A 27 -15.363 0.938 22.462 1.00 0.00 H new ATOM 0 HB3 SER A 27 -15.338 2.146 21.192 1.00 0.00 H new ATOM 0 HG SER A 27 -13.850 0.199 21.018 1.00 0.00 H new ATOM 378 N ASP A 28 -12.301 2.028 24.119 1.00 0.00 N ATOM 379 CA ASP A 28 -11.391 1.472 25.124 1.00 0.00 C ATOM 380 C ASP A 28 -11.285 2.413 26.295 1.00 0.00 C ATOM 381 O ASP A 28 -10.517 2.224 27.217 1.00 0.00 O ATOM 382 CB ASP A 28 -10.041 1.240 24.441 1.00 0.00 C ATOM 383 CG ASP A 28 -9.088 0.283 25.139 1.00 0.00 C ATOM 384 OD1 ASP A 28 -9.403 -0.926 25.222 1.00 0.00 O ATOM 385 OD2 ASP A 28 -7.965 0.699 25.512 1.00 0.00 O ATOM 0 H ASP A 28 -11.801 2.392 23.308 1.00 0.00 H new ATOM 0 HA ASP A 28 -11.759 0.525 25.518 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -10.227 0.864 23.435 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.542 2.203 24.335 1.00 0.00 H new ATOM 390 N GLY A 29 -12.059 3.469 26.213 1.00 0.00 N ATOM 391 CA GLY A 29 -12.130 4.433 27.246 1.00 0.00 C ATOM 392 C GLY A 29 -11.193 5.530 26.973 1.00 0.00 C ATOM 393 O GLY A 29 -11.450 6.691 27.297 1.00 0.00 O ATOM 0 H GLY A 29 -12.657 3.671 25.412 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.145 4.822 27.323 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.892 3.970 28.204 1.00 0.00 H new ATOM 397 N GLN A 30 -10.147 5.169 26.306 1.00 0.00 N ATOM 398 CA GLN A 30 -9.066 6.044 26.061 1.00 0.00 C ATOM 399 C GLN A 30 -9.305 7.070 25.064 1.00 0.00 C ATOM 400 O GLN A 30 -9.683 6.808 23.951 1.00 0.00 O ATOM 401 CB GLN A 30 -7.827 5.314 25.780 1.00 0.00 C ATOM 402 CG GLN A 30 -7.423 4.606 26.975 1.00 0.00 C ATOM 403 CD GLN A 30 -6.119 3.856 26.811 1.00 0.00 C ATOM 404 OE1 GLN A 30 -5.046 4.410 27.048 1.00 0.00 O ATOM 405 NE2 GLN A 30 -6.180 2.608 26.414 1.00 0.00 N ATOM 0 H GLN A 30 -10.025 4.237 25.911 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.954 6.589 26.998 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.980 4.613 24.959 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.044 6.005 25.468 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.325 5.317 27.795 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.207 3.902 27.255 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.085 2.176 26.225 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.323 2.069 26.294 1.00 0.00 H new ATOM 414 N THR A 31 -9.021 8.227 25.463 1.00 0.00 N ATOM 415 CA THR A 31 -9.179 9.366 24.616 1.00 0.00 C ATOM 416 C THR A 31 -7.834 9.847 24.202 1.00 0.00 C ATOM 417 O THR A 31 -6.924 9.972 25.024 1.00 0.00 O ATOM 418 CB THR A 31 -9.932 10.529 25.290 1.00 0.00 C ATOM 419 OG1 THR A 31 -11.239 10.100 25.703 1.00 0.00 O ATOM 420 CG2 THR A 31 -10.051 11.745 24.334 1.00 0.00 C ATOM 0 H THR A 31 -8.666 8.439 26.395 1.00 0.00 H new ATOM 0 HA THR A 31 -9.777 9.047 23.762 1.00 0.00 H new ATOM 0 HB THR A 31 -9.362 10.838 26.167 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.514 10.606 26.496 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.587 12.551 24.835 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.054 12.089 24.057 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.596 11.451 23.437 1.00 0.00 H new ATOM 428 N TYR A 32 -7.695 10.087 22.954 1.00 0.00 N ATOM 429 CA TYR A 32 -6.507 10.612 22.450 1.00 0.00 C ATOM 430 C TYR A 32 -6.820 11.930 21.795 1.00 0.00 C ATOM 431 O TYR A 32 -7.909 12.105 21.219 1.00 0.00 O ATOM 432 CB TYR A 32 -5.814 9.616 21.531 1.00 0.00 C ATOM 433 CG TYR A 32 -5.409 8.335 22.253 1.00 0.00 C ATOM 434 CD1 TYR A 32 -4.276 8.293 23.059 1.00 0.00 C ATOM 435 CD2 TYR A 32 -6.175 7.183 22.152 1.00 0.00 C ATOM 436 CE1 TYR A 32 -3.921 7.136 23.732 1.00 0.00 C ATOM 437 CE2 TYR A 32 -5.830 6.033 22.817 1.00 0.00 C ATOM 438 CZ TYR A 32 -4.706 6.009 23.605 1.00 0.00 C ATOM 439 OH TYR A 32 -4.368 4.849 24.262 1.00 0.00 O ATOM 0 H TYR A 32 -8.417 9.919 22.254 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.791 10.796 23.251 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -6.479 9.368 20.703 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.928 10.081 21.100 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.664 9.177 23.161 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.062 7.191 21.537 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.036 7.116 24.351 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.442 5.148 22.721 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.552 4.950 25.219 1.00 0.00 H new ATOM 449 N GLY A 33 -5.895 12.854 21.944 1.00 0.00 N ATOM 450 CA GLY A 33 -6.054 14.240 21.494 1.00 0.00 C ATOM 451 C GLY A 33 -6.408 14.373 20.038 1.00 0.00 C ATOM 452 O GLY A 33 -7.106 15.294 19.649 1.00 0.00 O ATOM 0 H GLY A 33 -4.994 12.671 22.386 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.830 14.719 22.091 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.127 14.781 21.683 1.00 0.00 H new ATOM 456 N ASN A 34 -5.925 13.464 19.246 1.00 0.00 N ATOM 457 CA ASN A 34 -6.215 13.438 17.850 1.00 0.00 C ATOM 458 C ASN A 34 -6.064 12.041 17.329 1.00 0.00 C ATOM 459 O ASN A 34 -5.626 11.148 18.053 1.00 0.00 O ATOM 460 CB ASN A 34 -5.369 14.443 17.035 1.00 0.00 C ATOM 461 CG ASN A 34 -3.866 14.292 17.213 1.00 0.00 C ATOM 462 OD1 ASN A 34 -3.365 13.218 17.494 1.00 0.00 O ATOM 463 ND2 ASN A 34 -3.141 15.367 17.034 1.00 0.00 N ATOM 0 H ASN A 34 -5.311 12.712 19.558 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.249 13.759 17.724 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.610 14.329 15.978 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.656 15.455 17.320 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.127 15.320 17.129 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.590 16.252 16.799 1.00 0.00 H new ATOM 470 N LYS A 35 -6.407 11.862 16.086 1.00 0.00 N ATOM 471 CA LYS A 35 -6.420 10.573 15.430 1.00 0.00 C ATOM 472 C LYS A 35 -5.040 10.025 15.296 1.00 0.00 C ATOM 473 O LYS A 35 -4.816 8.835 15.302 1.00 0.00 O ATOM 474 CB LYS A 35 -7.116 10.723 14.113 1.00 0.00 C ATOM 475 CG LYS A 35 -7.443 9.468 13.341 1.00 0.00 C ATOM 476 CD LYS A 35 -8.475 8.631 14.042 1.00 0.00 C ATOM 477 CE LYS A 35 -9.237 7.769 13.049 1.00 0.00 C ATOM 478 NZ LYS A 35 -10.046 8.606 12.113 1.00 0.00 N ATOM 0 H LYS A 35 -6.695 12.628 15.477 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.967 9.847 16.031 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.048 11.261 14.286 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.496 11.355 13.477 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.806 9.736 12.349 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.535 8.882 13.200 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.992 7.997 14.785 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.170 9.277 14.578 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.535 7.159 12.481 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.892 7.084 13.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.874 8.065 11.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.364 9.466 12.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.464 8.870 11.293 1.00 0.00 H new ATOM 492 N CYS A 36 -4.187 10.905 15.135 1.00 0.00 N ATOM 493 CA CYS A 36 -2.770 10.710 15.153 1.00 0.00 C ATOM 494 C CYS A 36 -2.370 9.941 16.403 1.00 0.00 C ATOM 495 O CYS A 36 -1.814 8.845 16.326 1.00 0.00 O ATOM 496 CB CYS A 36 -2.083 12.106 15.017 1.00 0.00 C ATOM 497 SG CYS A 36 -0.301 12.291 15.463 1.00 0.00 S ATOM 0 H CYS A 36 -4.444 11.878 14.970 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.436 10.100 14.314 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.195 12.425 13.981 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.648 12.809 15.630 1.00 0.00 H new ATOM 502 N ALA A 37 -2.779 10.443 17.498 1.00 0.00 N ATOM 503 CA ALA A 37 -2.475 9.869 18.776 1.00 0.00 C ATOM 504 C ALA A 37 -3.241 8.563 18.923 1.00 0.00 C ATOM 505 O ALA A 37 -2.707 7.555 19.352 1.00 0.00 O ATOM 506 CB ALA A 37 -2.897 10.859 19.842 1.00 0.00 C ATOM 0 H ALA A 37 -3.350 11.286 17.550 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.410 9.660 18.874 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.677 10.448 20.827 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.351 11.793 19.708 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.967 11.049 19.759 1.00 0.00 H new ATOM 512 N PHE A 38 -4.460 8.606 18.464 1.00 0.00 N ATOM 513 CA PHE A 38 -5.424 7.531 18.571 1.00 0.00 C ATOM 514 C PHE A 38 -5.069 6.317 17.742 1.00 0.00 C ATOM 515 O PHE A 38 -5.110 5.219 18.249 1.00 0.00 O ATOM 516 CB PHE A 38 -6.815 8.076 18.194 1.00 0.00 C ATOM 517 CG PHE A 38 -7.981 7.127 18.284 1.00 0.00 C ATOM 518 CD1 PHE A 38 -8.699 7.006 19.452 1.00 0.00 C ATOM 519 CD2 PHE A 38 -8.380 6.389 17.182 1.00 0.00 C ATOM 520 CE1 PHE A 38 -9.781 6.165 19.529 1.00 0.00 C ATOM 521 CE2 PHE A 38 -9.469 5.546 17.253 1.00 0.00 C ATOM 522 CZ PHE A 38 -10.168 5.432 18.429 1.00 0.00 C ATOM 0 H PHE A 38 -4.832 9.425 17.983 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.421 7.181 19.603 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.027 8.931 18.836 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.764 8.450 17.172 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -8.407 7.580 20.319 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.831 6.475 16.256 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -10.330 6.078 20.455 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.771 4.977 16.386 1.00 0.00 H new ATOM 0 HZ PHE A 38 -11.019 4.770 18.491 1.00 0.00 H new ATOM 532 N CYS A 39 -4.689 6.491 16.494 1.00 0.00 N ATOM 533 CA CYS A 39 -4.525 5.329 15.643 1.00 0.00 C ATOM 534 C CYS A 39 -3.362 4.508 16.017 1.00 0.00 C ATOM 535 O CYS A 39 -3.478 3.321 16.061 1.00 0.00 O ATOM 536 CB CYS A 39 -4.538 5.668 14.157 1.00 0.00 C ATOM 537 SG CYS A 39 -4.659 4.196 13.050 1.00 0.00 S ATOM 0 H CYS A 39 -4.493 7.391 16.056 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.407 4.714 15.820 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.378 6.332 13.954 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.630 6.219 13.913 1.00 0.00 H new ATOM 542 N LYS A 40 -2.288 5.117 16.432 1.00 0.00 N ATOM 543 CA LYS A 40 -1.125 4.399 16.698 1.00 0.00 C ATOM 544 C LYS A 40 -1.145 3.865 18.093 1.00 0.00 C ATOM 545 O LYS A 40 -0.249 3.127 18.529 1.00 0.00 O ATOM 546 CB LYS A 40 0.058 5.245 16.335 1.00 0.00 C ATOM 547 CG LYS A 40 0.164 6.594 17.048 1.00 0.00 C ATOM 548 CD LYS A 40 0.522 6.466 18.504 1.00 0.00 C ATOM 549 CE LYS A 40 2.021 6.106 18.764 1.00 0.00 C ATOM 550 NZ LYS A 40 2.500 4.846 18.092 1.00 0.00 N ATOM 0 H LYS A 40 -2.218 6.123 16.588 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.051 3.505 16.079 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.964 4.675 16.542 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.034 5.426 15.260 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.916 7.205 16.548 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.786 7.121 16.959 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.293 7.405 19.007 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.108 5.700 18.956 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.642 6.937 18.429 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.174 6.007 19.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.378 4.522 18.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.772 4.108 18.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.681 5.037 17.086 1.00 0.00 H new ATOM 564 N ALA A 41 -2.123 4.307 18.772 1.00 0.00 N ATOM 565 CA ALA A 41 -2.472 3.833 20.055 1.00 0.00 C ATOM 566 C ALA A 41 -3.401 2.670 19.951 1.00 0.00 C ATOM 567 O ALA A 41 -3.428 1.841 20.844 1.00 0.00 O ATOM 568 CB ALA A 41 -3.189 4.830 20.734 1.00 0.00 C ATOM 0 H ALA A 41 -2.738 5.048 18.435 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.552 3.556 20.569 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.462 4.470 21.726 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.570 5.722 20.829 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.093 5.073 20.175 1.00 0.00 H new ATOM 574 N ILE A 42 -4.202 2.596 18.865 1.00 0.00 N ATOM 575 CA ILE A 42 -5.059 1.438 18.665 1.00 0.00 C ATOM 576 C ILE A 42 -4.158 0.273 18.575 1.00 0.00 C ATOM 577 O ILE A 42 -4.304 -0.740 19.247 1.00 0.00 O ATOM 578 CB ILE A 42 -5.781 1.605 17.369 1.00 0.00 C ATOM 579 CG1 ILE A 42 -6.767 2.688 17.510 1.00 0.00 C ATOM 580 CG2 ILE A 42 -6.424 0.322 16.921 1.00 0.00 C ATOM 581 CD1 ILE A 42 -7.203 3.148 16.203 1.00 0.00 C ATOM 0 H ILE A 42 -4.264 3.310 18.139 1.00 0.00 H new ATOM 0 HA ILE A 42 -5.786 1.318 19.468 1.00 0.00 H new ATOM 0 HB ILE A 42 -5.065 1.872 16.592 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.624 2.336 18.083 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -6.330 3.517 18.067 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -6.939 0.485 15.974 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -5.658 -0.443 16.791 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -7.141 -0.007 17.673 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -7.932 3.949 16.324 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -6.345 3.520 15.643 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.660 2.321 15.660 1.00 0.00 H new ATOM 593 N VAL A 43 -3.180 0.528 17.818 1.00 0.00 N ATOM 594 CA VAL A 43 -2.047 -0.303 17.576 1.00 0.00 C ATOM 595 C VAL A 43 -1.386 -0.731 18.895 1.00 0.00 C ATOM 596 O VAL A 43 -0.804 -1.798 19.004 1.00 0.00 O ATOM 597 CB VAL A 43 -1.053 0.539 16.798 1.00 0.00 C ATOM 598 CG1 VAL A 43 0.135 -0.243 16.421 1.00 0.00 C ATOM 599 CG2 VAL A 43 -1.705 1.141 15.596 1.00 0.00 C ATOM 0 H VAL A 43 -3.130 1.402 17.294 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.351 -1.201 17.037 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.717 1.348 17.447 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.826 0.390 15.865 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.626 -0.615 17.320 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.166 -1.085 15.798 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.978 1.742 15.050 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.079 0.347 14.949 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.535 1.774 15.911 1.00 0.00 H new ATOM 609 N LYS A 44 -1.449 0.125 19.877 1.00 0.00 N ATOM 610 CA LYS A 44 -0.859 -0.157 21.158 1.00 0.00 C ATOM 611 C LYS A 44 -1.752 -0.914 22.088 1.00 0.00 C ATOM 612 O LYS A 44 -1.311 -1.835 22.749 1.00 0.00 O ATOM 613 CB LYS A 44 -0.363 1.086 21.783 1.00 0.00 C ATOM 614 CG LYS A 44 0.940 1.613 21.179 1.00 0.00 C ATOM 615 CD LYS A 44 2.156 0.698 21.481 1.00 0.00 C ATOM 616 CE LYS A 44 2.632 -0.168 20.284 1.00 0.00 C ATOM 617 NZ LYS A 44 1.761 -1.338 19.936 1.00 0.00 N ATOM 0 H LYS A 44 -1.908 1.034 19.814 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.018 -0.822 20.964 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.130 1.856 21.694 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.212 0.909 22.848 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.822 1.709 20.100 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.137 2.612 21.568 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.987 1.320 21.815 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.899 0.038 22.310 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.714 0.473 19.406 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.634 -0.538 20.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.235 -1.922 19.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.589 -1.908 20.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.854 -0.996 19.560 1.00 0.00 H new ATOM 631 N SER A 45 -2.979 -0.536 22.119 1.00 0.00 N ATOM 632 CA SER A 45 -3.946 -1.163 22.993 1.00 0.00 C ATOM 633 C SER A 45 -4.346 -2.550 22.463 1.00 0.00 C ATOM 634 O SER A 45 -4.903 -3.353 23.191 1.00 0.00 O ATOM 635 CB SER A 45 -5.163 -0.245 23.206 1.00 0.00 C ATOM 636 OG SER A 45 -6.122 -0.798 24.113 1.00 0.00 O ATOM 0 H SER A 45 -3.357 0.217 21.544 1.00 0.00 H new ATOM 0 HA SER A 45 -3.486 -1.317 23.969 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.824 0.719 23.586 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.644 -0.058 22.246 1.00 0.00 H new ATOM 0 HG SER A 45 -6.657 -0.076 24.504 1.00 0.00 H new ATOM 642 N GLY A 46 -4.045 -2.826 21.198 1.00 0.00 N ATOM 643 CA GLY A 46 -4.284 -4.101 20.668 1.00 0.00 C ATOM 644 C GLY A 46 -5.319 -4.155 19.620 1.00 0.00 C ATOM 645 O GLY A 46 -5.866 -5.211 19.347 1.00 0.00 O ATOM 0 H GLY A 46 -3.635 -2.160 20.544 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.352 -4.488 20.257 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.575 -4.767 21.480 1.00 0.00 H new ATOM 649 N GLY A 47 -5.620 -3.034 19.045 1.00 0.00 N ATOM 650 CA GLY A 47 -6.686 -2.985 18.078 1.00 0.00 C ATOM 651 C GLY A 47 -8.024 -2.931 18.774 1.00 0.00 C ATOM 652 O GLY A 47 -9.050 -2.785 18.140 1.00 0.00 O ATOM 0 H GLY A 47 -5.152 -2.145 19.221 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -6.566 -2.111 17.438 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.640 -3.861 17.432 1.00 0.00 H new ATOM 656 N LYS A 48 -7.988 -3.056 20.111 1.00 0.00 N ATOM 657 CA LYS A 48 -9.179 -2.998 20.942 1.00 0.00 C ATOM 658 C LYS A 48 -9.922 -1.697 20.842 1.00 0.00 C ATOM 659 O LYS A 48 -11.119 -1.635 21.123 1.00 0.00 O ATOM 660 CB LYS A 48 -8.798 -3.246 22.372 1.00 0.00 C ATOM 661 CG LYS A 48 -8.470 -4.689 22.662 1.00 0.00 C ATOM 662 CD LYS A 48 -7.400 -4.853 23.731 1.00 0.00 C ATOM 663 CE LYS A 48 -7.736 -4.260 25.127 1.00 0.00 C ATOM 664 NZ LYS A 48 -7.631 -2.771 25.208 1.00 0.00 N ATOM 0 H LYS A 48 -7.126 -3.200 20.637 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.855 -3.770 20.575 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.936 -2.628 22.623 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.617 -2.930 23.019 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.376 -5.205 22.981 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.135 -5.171 21.744 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.193 -5.917 23.850 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.482 -4.388 23.372 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.749 -4.556 25.399 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.066 -4.700 25.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.332 -2.496 26.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.931 -2.434 24.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.557 -2.346 24.999 1.00 0.00 H new ATOM 678 N ILE A 49 -9.241 -0.658 20.489 1.00 0.00 N ATOM 679 CA ILE A 49 -9.903 0.596 20.449 1.00 0.00 C ATOM 680 C ILE A 49 -10.626 0.831 19.130 1.00 0.00 C ATOM 681 O ILE A 49 -10.094 0.637 18.048 1.00 0.00 O ATOM 682 CB ILE A 49 -8.957 1.737 20.657 1.00 0.00 C ATOM 683 CG1 ILE A 49 -7.970 1.407 21.736 1.00 0.00 C ATOM 684 CG2 ILE A 49 -9.752 2.983 21.050 1.00 0.00 C ATOM 685 CD1 ILE A 49 -6.877 2.399 21.845 1.00 0.00 C ATOM 0 H ILE A 49 -8.254 -0.652 20.231 1.00 0.00 H new ATOM 0 HA ILE A 49 -10.628 0.558 21.262 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.412 1.922 19.732 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -8.492 1.344 22.691 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.542 0.424 21.541 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -9.068 3.818 21.203 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -10.456 3.231 20.255 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -10.300 2.789 21.972 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -6.196 2.104 22.643 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.332 2.445 20.902 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -7.297 3.379 22.070 1.00 0.00 H new ATOM 697 N SER A 50 -11.811 1.251 19.283 1.00 0.00 N ATOM 698 CA SER A 50 -12.678 1.732 18.258 1.00 0.00 C ATOM 699 C SER A 50 -13.144 3.059 18.781 1.00 0.00 C ATOM 700 O SER A 50 -12.691 3.476 19.839 1.00 0.00 O ATOM 701 CB SER A 50 -13.856 0.792 18.064 1.00 0.00 C ATOM 702 OG SER A 50 -13.410 -0.510 17.736 1.00 0.00 O ATOM 0 H SER A 50 -12.252 1.276 20.202 1.00 0.00 H new ATOM 0 HA SER A 50 -12.185 1.806 17.289 1.00 0.00 H new ATOM 0 HB2 SER A 50 -14.454 0.758 18.975 1.00 0.00 H new ATOM 0 HB3 SER A 50 -14.503 1.170 17.272 1.00 0.00 H new ATOM 0 HG SER A 50 -14.183 -1.100 17.617 1.00 0.00 H new ATOM 708 N LEU A 51 -13.953 3.753 18.098 1.00 0.00 N ATOM 709 CA LEU A 51 -14.361 4.940 18.546 1.00 0.00 C ATOM 710 C LEU A 51 -15.719 4.976 19.231 1.00 0.00 C ATOM 711 O LEU A 51 -16.633 4.266 18.847 1.00 0.00 O ATOM 712 CB LEU A 51 -14.395 5.841 17.443 1.00 0.00 C ATOM 713 CG LEU A 51 -14.589 7.172 17.897 1.00 0.00 C ATOM 714 CD1 LEU A 51 -13.400 7.536 18.691 1.00 0.00 C ATOM 715 CD2 LEU A 51 -14.831 8.029 16.797 1.00 0.00 C ATOM 0 H LEU A 51 -14.339 3.475 17.196 1.00 0.00 H new ATOM 0 HA LEU A 51 -13.645 5.215 19.320 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -13.463 5.774 16.881 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -15.199 5.562 16.762 1.00 0.00 H new ATOM 0 HG LEU A 51 -15.468 7.269 18.534 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.508 8.556 19.061 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -13.302 6.852 19.534 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.510 7.469 18.065 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.979 9.048 17.155 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.977 8.002 16.120 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -15.724 7.698 16.267 1.00 0.00 H new ATOM 727 N LYS A 52 -15.792 5.773 20.294 1.00 0.00 N ATOM 728 CA LYS A 52 -17.067 6.158 20.849 1.00 0.00 C ATOM 729 C LYS A 52 -17.519 7.379 20.144 1.00 0.00 C ATOM 730 O LYS A 52 -18.576 7.433 19.536 1.00 0.00 O ATOM 731 CB LYS A 52 -17.014 6.579 22.299 1.00 0.00 C ATOM 732 CG LYS A 52 -16.296 5.710 23.229 1.00 0.00 C ATOM 733 CD LYS A 52 -16.357 6.336 24.612 1.00 0.00 C ATOM 734 CE LYS A 52 -15.582 5.575 25.661 1.00 0.00 C ATOM 735 NZ LYS A 52 -15.401 6.402 26.883 1.00 0.00 N ATOM 0 H LYS A 52 -14.982 6.158 20.780 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.709 5.283 20.746 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -16.560 7.569 22.345 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -18.038 6.681 22.657 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -16.743 4.716 23.242 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -15.260 5.589 22.913 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -15.972 7.354 24.557 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -17.399 6.406 24.923 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -16.109 4.655 25.913 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -14.609 5.287 25.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -14.911 5.844 27.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -14.835 7.243 26.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -16.331 6.698 27.242 1.00 0.00 H new ATOM 749 N HIS A 53 -16.673 8.348 20.217 1.00 0.00 N ATOM 750 CA HIS A 53 -17.048 9.692 19.827 1.00 0.00 C ATOM 751 C HIS A 53 -15.832 10.497 19.382 1.00 0.00 C ATOM 752 O HIS A 53 -14.744 10.331 19.948 1.00 0.00 O ATOM 753 CB HIS A 53 -17.713 10.364 21.065 1.00 0.00 C ATOM 754 CG HIS A 53 -18.199 11.775 20.879 1.00 0.00 C ATOM 755 ND1 HIS A 53 -17.631 12.870 21.496 1.00 0.00 N ATOM 756 CD2 HIS A 53 -19.243 12.251 20.160 1.00 0.00 C ATOM 757 CE1 HIS A 53 -18.331 13.950 21.140 1.00 0.00 C ATOM 758 NE2 HIS A 53 -19.324 13.628 20.327 1.00 0.00 N ATOM 0 H HIS A 53 -15.711 8.249 20.542 1.00 0.00 H new ATOM 0 HA HIS A 53 -17.736 9.657 18.983 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.558 9.749 21.374 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -16.995 10.355 21.885 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -19.908 11.655 19.553 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -18.115 14.955 21.472 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -20.007 14.260 19.909 1.00 0.00 H new ATOM 766 N PRO A 54 -15.969 11.316 18.319 1.00 0.00 N ATOM 767 CA PRO A 54 -14.938 12.266 17.939 1.00 0.00 C ATOM 768 C PRO A 54 -14.915 13.404 18.959 1.00 0.00 C ATOM 769 O PRO A 54 -15.839 14.205 19.043 1.00 0.00 O ATOM 770 CB PRO A 54 -15.383 12.786 16.558 1.00 0.00 C ATOM 771 CG PRO A 54 -16.495 11.887 16.133 1.00 0.00 C ATOM 772 CD PRO A 54 -17.112 11.363 17.394 1.00 0.00 C ATOM 0 HA PRO A 54 -13.939 11.831 17.905 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -15.717 13.822 16.618 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -14.560 12.757 15.844 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -17.228 12.430 15.537 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -16.122 11.071 15.514 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -17.903 12.018 17.760 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -17.556 10.378 17.249 1.00 0.00 H new ATOM 780 N GLY A 55 -13.879 13.444 19.725 1.00 0.00 N ATOM 781 CA GLY A 55 -13.777 14.369 20.802 1.00 0.00 C ATOM 782 C GLY A 55 -13.611 13.612 22.076 1.00 0.00 C ATOM 783 O GLY A 55 -13.849 12.409 22.103 1.00 0.00 O ATOM 0 H GLY A 55 -13.071 12.830 19.621 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -12.929 15.036 20.647 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.669 14.993 20.848 1.00 0.00 H new ATOM 787 N LYS A 56 -13.127 14.270 23.100 1.00 0.00 N ATOM 788 CA LYS A 56 -12.986 13.687 24.393 1.00 0.00 C ATOM 789 C LYS A 56 -14.239 13.158 25.005 1.00 0.00 C ATOM 790 O LYS A 56 -15.365 13.432 24.593 1.00 0.00 O ATOM 791 CB LYS A 56 -12.506 14.707 25.399 1.00 0.00 C ATOM 792 CG LYS A 56 -11.100 15.166 25.318 1.00 0.00 C ATOM 793 CD LYS A 56 -10.751 16.063 26.528 1.00 0.00 C ATOM 794 CE LYS A 56 -10.672 15.304 27.912 1.00 0.00 C ATOM 795 NZ LYS A 56 -11.967 14.702 28.420 1.00 0.00 N ATOM 0 H LYS A 56 -12.818 15.241 23.048 1.00 0.00 H new ATOM 0 HA LYS A 56 -12.290 12.870 24.204 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -13.147 15.584 25.315 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.663 14.292 26.394 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.432 14.305 25.291 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -10.945 15.719 24.392 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.793 16.547 26.340 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -11.498 16.853 26.605 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.935 14.506 27.824 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.300 16.000 28.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -12.103 14.962 29.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -12.763 15.064 27.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.925 13.666 28.335 1.00 0.00 H new ATOM 809 N CYS A 57 -13.969 12.409 25.999 1.00 0.00 N ATOM 810 CA CYS A 57 -14.882 12.091 27.020 1.00 0.00 C ATOM 811 C CYS A 57 -14.254 12.779 28.212 1.00 0.00 C ATOM 812 O CYS A 57 -13.251 12.263 28.728 1.00 0.00 O ATOM 813 CB CYS A 57 -14.984 10.582 27.250 1.00 0.00 C ATOM 814 SG CYS A 57 -15.676 9.627 25.843 1.00 0.00 S ATOM 815 OXT CYS A 57 -14.595 13.942 28.483 1.00 0.00 O ATOM 0 H CYS A 57 -13.054 11.977 26.130 1.00 0.00 H new ATOM 0 HA CYS A 57 -15.903 12.404 26.803 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -13.990 10.196 27.477 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -15.603 10.405 28.129 1.00 0.00 H new TER 820 CYS A 57