USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 SER OG : rot 180:sc= 0.00487 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.52! C(o=-2.5!,f=-6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.74! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -26.3! C(o=-26!,f=-29!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -59:sc= -2.02! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.374 K(o=-0.37,f=-1.9!) USER MOD Single : A 58 THR OG1 : rot -170:sc= 0.365 USER MOD Single : A 60 GLN : amide:sc= -0.592 X(o=-0.59,f=-0.11) USER MOD Single : A 61 SER OG : rot 139:sc= -0.772 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -1.56 K(o=-1.6,f=-3) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 10.686 3.145 1.806 1.00 0.00 N ATOM 48 CA CYS A 4 9.830 4.139 1.097 1.00 0.00 C ATOM 49 C CYS A 4 8.829 3.399 0.202 1.00 0.00 C ATOM 50 O CYS A 4 8.985 3.352 -1.001 1.00 0.00 O ATOM 51 CB CYS A 4 10.709 5.036 0.217 1.00 0.00 C ATOM 52 SG CYS A 4 11.162 6.556 1.077 1.00 0.00 S ATOM 0 HA CYS A 4 9.299 4.746 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.611 4.496 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.177 5.280 -0.703 1.00 0.00 H new ATOM 57 N ASP A 5 7.805 2.820 0.773 1.00 0.00 N ATOM 58 CA ASP A 5 6.805 2.088 -0.060 1.00 0.00 C ATOM 59 C ASP A 5 6.483 2.908 -1.312 1.00 0.00 C ATOM 60 O ASP A 5 6.299 2.371 -2.386 1.00 0.00 O ATOM 61 CB ASP A 5 5.527 1.860 0.749 1.00 0.00 C ATOM 62 CG ASP A 5 4.772 0.661 0.175 1.00 0.00 C ATOM 63 OD1 ASP A 5 4.717 0.547 -1.038 1.00 0.00 O ATOM 64 OD2 ASP A 5 4.261 -0.122 0.958 1.00 0.00 O ATOM 0 H ASP A 5 7.618 2.822 1.776 1.00 0.00 H new ATOM 0 HA ASP A 5 7.219 1.124 -0.356 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.773 1.682 1.796 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.898 2.750 0.716 1.00 0.00 H new ATOM 69 N CYS A 6 6.429 4.206 -1.184 1.00 0.00 N ATOM 70 CA CYS A 6 6.134 5.063 -2.368 1.00 0.00 C ATOM 71 C CYS A 6 7.283 6.064 -2.556 1.00 0.00 C ATOM 72 O CYS A 6 8.252 6.048 -1.821 1.00 0.00 O ATOM 73 CB CYS A 6 4.800 5.799 -2.142 1.00 0.00 C ATOM 74 SG CYS A 6 5.055 7.280 -1.129 1.00 0.00 S ATOM 0 H CYS A 6 6.577 4.711 -0.310 1.00 0.00 H new ATOM 0 HA CYS A 6 6.046 4.453 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.365 6.078 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.090 5.134 -1.651 1.00 0.00 H new ATOM 79 N SER A 7 7.194 6.934 -3.528 1.00 0.00 N ATOM 80 CA SER A 7 8.292 7.921 -3.737 1.00 0.00 C ATOM 81 C SER A 7 7.773 9.339 -3.487 1.00 0.00 C ATOM 82 O SER A 7 8.532 10.246 -3.208 1.00 0.00 O ATOM 83 CB SER A 7 8.805 7.815 -5.173 1.00 0.00 C ATOM 84 OG SER A 7 7.724 7.495 -6.037 1.00 0.00 O ATOM 0 H SER A 7 6.414 7.003 -4.181 1.00 0.00 H new ATOM 0 HA SER A 7 9.103 7.707 -3.040 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.263 8.756 -5.478 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.577 7.049 -5.239 1.00 0.00 H new ATOM 0 HG SER A 7 8.051 7.428 -6.959 1.00 0.00 H new ATOM 90 N SER A 8 6.486 9.542 -3.584 1.00 0.00 N ATOM 91 CA SER A 8 5.929 10.905 -3.352 1.00 0.00 C ATOM 92 C SER A 8 5.381 10.999 -1.922 1.00 0.00 C ATOM 93 O SER A 8 4.660 10.123 -1.483 1.00 0.00 O ATOM 94 CB SER A 8 4.800 11.169 -4.344 1.00 0.00 C ATOM 95 OG SER A 8 5.114 12.318 -5.119 1.00 0.00 O ATOM 0 H SER A 8 5.798 8.824 -3.813 1.00 0.00 H new ATOM 0 HA SER A 8 6.717 11.646 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.662 10.305 -4.994 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.861 11.321 -3.812 1.00 0.00 H new ATOM 0 HG SER A 8 4.391 12.489 -5.758 1.00 0.00 H new ATOM 101 N PRO A 9 5.737 12.058 -1.235 1.00 0.00 N ATOM 102 CA PRO A 9 5.293 12.290 0.152 1.00 0.00 C ATOM 103 C PRO A 9 3.859 12.834 0.178 1.00 0.00 C ATOM 104 O PRO A 9 3.250 12.947 1.223 1.00 0.00 O ATOM 105 CB PRO A 9 6.280 13.339 0.673 1.00 0.00 C ATOM 106 CG PRO A 9 6.853 14.057 -0.572 1.00 0.00 C ATOM 107 CD PRO A 9 6.616 13.118 -1.770 1.00 0.00 C ATOM 0 HA PRO A 9 5.282 11.381 0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.781 14.047 1.334 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.076 12.870 1.251 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.359 15.016 -0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.916 14.263 -0.446 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.145 13.644 -2.600 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.553 12.706 -2.144 1.00 0.00 H new ATOM 115 N GLU A 10 3.316 13.174 -0.961 1.00 0.00 N ATOM 116 CA GLU A 10 1.925 13.711 -0.989 1.00 0.00 C ATOM 117 C GLU A 10 0.952 12.592 -1.362 1.00 0.00 C ATOM 118 O GLU A 10 -0.237 12.688 -1.131 1.00 0.00 O ATOM 119 CB GLU A 10 1.828 14.831 -2.028 1.00 0.00 C ATOM 120 CG GLU A 10 2.731 15.994 -1.613 1.00 0.00 C ATOM 121 CD GLU A 10 2.174 16.649 -0.347 1.00 0.00 C ATOM 122 OE1 GLU A 10 0.962 16.714 -0.224 1.00 0.00 O ATOM 123 OE2 GLU A 10 2.968 17.073 0.475 1.00 0.00 O ATOM 0 H GLU A 10 3.774 13.103 -1.870 1.00 0.00 H new ATOM 0 HA GLU A 10 1.671 14.103 -0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.125 14.458 -3.008 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.796 15.171 -2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.744 15.635 -1.433 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.791 16.727 -2.418 1.00 0.00 H new ATOM 130 N ASN A 11 1.446 11.532 -1.938 1.00 0.00 N ATOM 131 CA ASN A 11 0.549 10.411 -2.327 1.00 0.00 C ATOM 132 C ASN A 11 -0.157 9.869 -1.075 1.00 0.00 C ATOM 133 O ASN A 11 0.486 9.586 -0.084 1.00 0.00 O ATOM 134 CB ASN A 11 1.385 9.296 -2.962 1.00 0.00 C ATOM 135 CG ASN A 11 0.571 8.602 -4.057 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.370 9.165 -4.579 1.00 0.00 O ATOM 137 ND2 ASN A 11 0.899 7.396 -4.429 1.00 0.00 N ATOM 0 H ASN A 11 2.433 11.394 -2.156 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.195 10.764 -3.041 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.301 9.710 -3.383 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.682 8.573 -2.202 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.365 6.925 -5.159 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.690 6.924 -3.990 1.00 0.00 H new ATOM 144 N PRO A 12 -1.460 9.737 -1.157 1.00 0.00 N ATOM 145 CA PRO A 12 -2.275 9.225 -0.037 1.00 0.00 C ATOM 146 C PRO A 12 -2.155 7.700 0.053 1.00 0.00 C ATOM 147 O PRO A 12 -2.732 7.069 0.916 1.00 0.00 O ATOM 148 CB PRO A 12 -3.699 9.641 -0.409 1.00 0.00 C ATOM 149 CG PRO A 12 -3.706 9.852 -1.942 1.00 0.00 C ATOM 150 CD PRO A 12 -2.242 10.079 -2.363 1.00 0.00 C ATOM 0 HA PRO A 12 -1.965 9.613 0.934 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.416 8.873 -0.119 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.985 10.556 0.110 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.125 8.984 -2.450 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.324 10.708 -2.212 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.968 9.447 -3.208 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.071 11.111 -2.669 1.00 0.00 H new ATOM 158 N CYS A 13 -1.405 7.108 -0.834 1.00 0.00 N ATOM 159 CA CYS A 13 -1.235 5.629 -0.812 1.00 0.00 C ATOM 160 C CYS A 13 -0.050 5.267 0.077 1.00 0.00 C ATOM 161 O CYS A 13 0.255 4.112 0.270 1.00 0.00 O ATOM 162 CB CYS A 13 -0.971 5.133 -2.236 1.00 0.00 C ATOM 163 SG CYS A 13 -2.434 5.403 -3.279 1.00 0.00 S ATOM 0 H CYS A 13 -0.899 7.589 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.139 5.162 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.113 5.657 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.719 4.073 -2.218 1.00 0.00 H new ATOM 168 N CYS A 14 0.630 6.235 0.623 1.00 0.00 N ATOM 169 CA CYS A 14 1.794 5.897 1.483 1.00 0.00 C ATOM 170 C CYS A 14 1.985 6.937 2.579 1.00 0.00 C ATOM 171 O CYS A 14 2.229 8.098 2.320 1.00 0.00 O ATOM 172 CB CYS A 14 3.053 5.851 0.621 1.00 0.00 C ATOM 173 SG CYS A 14 3.324 7.482 -0.114 1.00 0.00 S ATOM 0 H CYS A 14 0.434 7.230 0.513 1.00 0.00 H new ATOM 0 HA CYS A 14 1.610 4.929 1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.913 5.563 1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.947 5.099 -0.161 1.00 0.00 H new ATOM 178 N ASP A 15 1.907 6.517 3.808 1.00 0.00 N ATOM 179 CA ASP A 15 2.118 7.462 4.929 1.00 0.00 C ATOM 180 C ASP A 15 3.377 8.278 4.640 1.00 0.00 C ATOM 181 O ASP A 15 4.480 7.760 4.661 1.00 0.00 O ATOM 182 CB ASP A 15 2.306 6.675 6.219 1.00 0.00 C ATOM 183 CG ASP A 15 1.699 7.451 7.390 1.00 0.00 C ATOM 184 OD1 ASP A 15 1.734 8.670 7.349 1.00 0.00 O ATOM 185 OD2 ASP A 15 1.210 6.814 8.308 1.00 0.00 O ATOM 0 H ASP A 15 1.705 5.556 4.083 1.00 0.00 H new ATOM 0 HA ASP A 15 1.259 8.124 5.034 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.831 5.698 6.133 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.367 6.499 6.398 1.00 0.00 H new ATOM 190 N ALA A 16 3.226 9.543 4.356 1.00 0.00 N ATOM 191 CA ALA A 16 4.412 10.388 4.053 1.00 0.00 C ATOM 192 C ALA A 16 5.303 10.486 5.292 1.00 0.00 C ATOM 193 O ALA A 16 6.491 10.725 5.195 1.00 0.00 O ATOM 194 CB ALA A 16 3.951 11.788 3.647 1.00 0.00 C ATOM 0 H ALA A 16 2.329 10.027 4.321 1.00 0.00 H new ATOM 0 HA ALA A 16 4.976 9.938 3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.820 12.407 3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.318 11.720 2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.386 12.236 4.464 1.00 0.00 H new ATOM 200 N ALA A 17 4.741 10.306 6.454 1.00 0.00 N ATOM 201 CA ALA A 17 5.556 10.393 7.697 1.00 0.00 C ATOM 202 C ALA A 17 6.555 9.233 7.741 1.00 0.00 C ATOM 203 O ALA A 17 7.544 9.283 8.443 1.00 0.00 O ATOM 204 CB ALA A 17 4.635 10.321 8.917 1.00 0.00 C ATOM 0 H ALA A 17 3.752 10.102 6.597 1.00 0.00 H new ATOM 0 HA ALA A 17 6.100 11.338 7.707 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.231 10.385 9.827 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.927 11.150 8.888 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.089 9.377 8.906 1.00 0.00 H new ATOM 210 N THR A 18 6.304 8.186 6.999 1.00 0.00 N ATOM 211 CA THR A 18 7.244 7.029 7.009 1.00 0.00 C ATOM 212 C THR A 18 7.600 6.627 5.575 1.00 0.00 C ATOM 213 O THR A 18 8.307 5.663 5.355 1.00 0.00 O ATOM 214 CB THR A 18 6.589 5.841 7.718 1.00 0.00 C ATOM 215 OG1 THR A 18 5.783 5.125 6.792 1.00 0.00 O ATOM 216 CG2 THR A 18 5.720 6.347 8.871 1.00 0.00 C ATOM 0 H THR A 18 5.492 8.083 6.390 1.00 0.00 H new ATOM 0 HA THR A 18 8.153 7.318 7.537 1.00 0.00 H new ATOM 0 HB THR A 18 7.362 5.182 8.113 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.364 4.363 7.244 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.254 5.500 9.375 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.340 6.895 9.581 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.946 7.007 8.480 1.00 0.00 H new ATOM 224 N CYS A 19 7.123 7.348 4.596 1.00 0.00 N ATOM 225 CA CYS A 19 7.452 6.980 3.188 1.00 0.00 C ATOM 226 C CYS A 19 6.910 5.588 2.881 1.00 0.00 C ATOM 227 O CYS A 19 7.264 4.983 1.890 1.00 0.00 O ATOM 228 CB CYS A 19 8.963 6.943 3.016 1.00 0.00 C ATOM 229 SG CYS A 19 9.402 7.481 1.357 1.00 0.00 S ATOM 0 H CYS A 19 6.526 8.167 4.708 1.00 0.00 H new ATOM 0 HA CYS A 19 7.007 7.716 2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.438 7.588 3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.333 5.933 3.190 1.00 0.00 H new ATOM 234 N LYS A 20 6.077 5.055 3.724 1.00 0.00 N ATOM 235 CA LYS A 20 5.564 3.683 3.461 1.00 0.00 C ATOM 236 C LYS A 20 4.081 3.720 3.106 1.00 0.00 C ATOM 237 O LYS A 20 3.448 4.756 3.131 1.00 0.00 O ATOM 238 CB LYS A 20 5.780 2.823 4.703 1.00 0.00 C ATOM 239 CG LYS A 20 6.876 1.796 4.419 1.00 0.00 C ATOM 240 CD LYS A 20 6.355 0.389 4.724 1.00 0.00 C ATOM 241 CE LYS A 20 6.064 -0.344 3.413 1.00 0.00 C ATOM 242 NZ LYS A 20 5.802 -1.784 3.696 1.00 0.00 N ATOM 0 H LYS A 20 5.731 5.501 4.574 1.00 0.00 H new ATOM 0 HA LYS A 20 6.106 3.257 2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.062 3.449 5.549 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.853 2.318 4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.188 1.861 3.377 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.754 2.009 5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.092 -0.164 5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.450 0.448 5.328 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.202 0.103 2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.910 -0.244 2.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.604 -2.283 2.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.637 -2.206 4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.982 -1.870 4.330 1.00 0.00 H new ATOM 256 N LEU A 21 3.526 2.588 2.765 1.00 0.00 N ATOM 257 CA LEU A 21 2.086 2.546 2.399 1.00 0.00 C ATOM 258 C LEU A 21 1.241 2.959 3.586 1.00 0.00 C ATOM 259 O LEU A 21 1.712 3.073 4.700 1.00 0.00 O ATOM 260 CB LEU A 21 1.665 1.124 2.041 1.00 0.00 C ATOM 261 CG LEU A 21 1.670 0.937 0.521 1.00 0.00 C ATOM 262 CD1 LEU A 21 1.616 -0.550 0.186 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.450 1.621 -0.085 1.00 0.00 C ATOM 0 H LEU A 21 4.010 1.691 2.725 1.00 0.00 H new ATOM 0 HA LEU A 21 1.942 3.218 1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.344 0.408 2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.670 0.921 2.436 1.00 0.00 H new ATOM 0 HG LEU A 21 2.581 1.376 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.620 -0.680 -0.896 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.484 -1.051 0.614 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.706 -0.983 0.600 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.457 1.486 -1.167 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.457 1.181 0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.477 2.686 0.148 1.00 0.00 H new ATOM 275 N ARG A 22 -0.019 3.128 3.355 1.00 0.00 N ATOM 276 CA ARG A 22 -0.932 3.470 4.463 1.00 0.00 C ATOM 277 C ARG A 22 -1.780 2.229 4.753 1.00 0.00 C ATOM 278 O ARG A 22 -2.243 1.587 3.835 1.00 0.00 O ATOM 279 CB ARG A 22 -1.837 4.633 4.047 1.00 0.00 C ATOM 280 CG ARG A 22 -1.604 5.822 4.982 1.00 0.00 C ATOM 281 CD ARG A 22 -2.010 7.115 4.272 1.00 0.00 C ATOM 282 NE ARG A 22 -1.945 8.251 5.234 1.00 0.00 N ATOM 283 CZ ARG A 22 -2.859 8.380 6.156 1.00 0.00 C ATOM 284 NH1 ARG A 22 -4.100 8.606 5.816 1.00 0.00 N ATOM 285 NH2 ARG A 22 -2.534 8.284 7.415 1.00 0.00 N ATOM 0 H ARG A 22 -0.460 3.043 2.439 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.372 3.771 5.349 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.627 4.920 3.017 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.882 4.326 4.085 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.184 5.699 5.896 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.555 5.869 5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.348 7.302 3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.019 7.021 3.871 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.185 8.929 5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.353 8.681 4.831 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.816 8.707 6.536 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.565 8.108 7.680 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.249 8.385 8.135 1.00 0.00 H new ATOM 299 N PRO A 23 -1.961 1.930 6.014 1.00 0.00 N ATOM 300 CA PRO A 23 -2.763 0.770 6.460 1.00 0.00 C ATOM 301 C PRO A 23 -4.234 0.960 6.079 1.00 0.00 C ATOM 302 O PRO A 23 -5.069 1.308 6.889 1.00 0.00 O ATOM 303 CB PRO A 23 -2.558 0.753 7.980 1.00 0.00 C ATOM 304 CG PRO A 23 -2.105 2.181 8.359 1.00 0.00 C ATOM 305 CD PRO A 23 -1.398 2.732 7.108 1.00 0.00 C ATOM 0 HA PRO A 23 -2.464 -0.171 5.998 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.480 0.485 8.496 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -1.807 0.016 8.265 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.957 2.803 8.635 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.431 2.165 9.216 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.597 3.795 6.970 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.316 2.616 7.175 1.00 0.00 H new ATOM 313 N GLY A 24 -4.534 0.730 4.833 1.00 0.00 N ATOM 314 CA GLY A 24 -5.921 0.878 4.322 1.00 0.00 C ATOM 315 C GLY A 24 -5.876 0.594 2.821 1.00 0.00 C ATOM 316 O GLY A 24 -6.782 0.024 2.246 1.00 0.00 O ATOM 0 H GLY A 24 -3.856 0.438 4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.594 0.184 4.826 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.297 1.883 4.513 1.00 0.00 H new ATOM 320 N ALA A 25 -4.800 0.996 2.195 1.00 0.00 N ATOM 321 CA ALA A 25 -4.627 0.774 0.740 1.00 0.00 C ATOM 322 C ALA A 25 -3.840 -0.518 0.522 1.00 0.00 C ATOM 323 O ALA A 25 -3.702 -1.327 1.418 1.00 0.00 O ATOM 324 CB ALA A 25 -3.843 1.948 0.152 1.00 0.00 C ATOM 0 H ALA A 25 -4.022 1.478 2.646 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.600 0.697 0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.709 1.796 -0.919 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.393 2.874 0.321 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.868 2.012 0.634 1.00 0.00 H new ATOM 330 N GLN A 26 -3.318 -0.722 -0.657 1.00 0.00 N ATOM 331 CA GLN A 26 -2.542 -1.971 -0.905 1.00 0.00 C ATOM 332 C GLN A 26 -1.318 -1.693 -1.790 1.00 0.00 C ATOM 333 O GLN A 26 -0.515 -2.572 -2.032 1.00 0.00 O ATOM 334 CB GLN A 26 -3.440 -3.001 -1.588 1.00 0.00 C ATOM 335 CG GLN A 26 -3.892 -2.474 -2.949 1.00 0.00 C ATOM 336 CD GLN A 26 -2.816 -2.757 -3.996 1.00 0.00 C ATOM 337 OE1 GLN A 26 -1.842 -3.423 -3.718 1.00 0.00 O ATOM 338 NE2 GLN A 26 -2.947 -2.269 -5.200 1.00 0.00 N ATOM 0 H GLN A 26 -3.394 -0.086 -1.451 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.194 -2.356 0.053 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.902 -3.941 -1.712 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.308 -3.211 -0.963 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.829 -2.948 -3.240 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.082 -1.402 -2.890 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.765 -1.708 -5.437 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.231 -2.449 -5.904 1.00 0.00 H new ATOM 347 N CYS A 27 -1.156 -0.491 -2.271 1.00 0.00 N ATOM 348 CA CYS A 27 0.021 -0.195 -3.127 1.00 0.00 C ATOM 349 C CYS A 27 0.269 1.318 -3.134 1.00 0.00 C ATOM 350 O CYS A 27 -0.617 2.101 -2.854 1.00 0.00 O ATOM 351 CB CYS A 27 -0.243 -0.751 -4.544 1.00 0.00 C ATOM 352 SG CYS A 27 -0.025 0.501 -5.841 1.00 0.00 S ATOM 0 H CYS A 27 -1.786 0.294 -2.108 1.00 0.00 H new ATOM 0 HA CYS A 27 0.920 -0.675 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.432 -1.586 -4.734 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.258 -1.145 -4.592 1.00 0.00 H new ATOM 357 N GLY A 28 1.467 1.732 -3.447 1.00 0.00 N ATOM 358 CA GLY A 28 1.767 3.191 -3.466 1.00 0.00 C ATOM 359 C GLY A 28 1.756 3.692 -4.907 1.00 0.00 C ATOM 360 O GLY A 28 1.600 4.869 -5.164 1.00 0.00 O ATOM 0 H GLY A 28 2.249 1.124 -3.690 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.028 3.733 -2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.740 3.379 -3.011 1.00 0.00 H new ATOM 364 N GLU A 29 1.922 2.811 -5.852 1.00 0.00 N ATOM 365 CA GLU A 29 1.921 3.249 -7.272 1.00 0.00 C ATOM 366 C GLU A 29 2.083 2.035 -8.190 1.00 0.00 C ATOM 367 O GLU A 29 2.938 1.198 -7.985 1.00 0.00 O ATOM 368 CB GLU A 29 3.074 4.225 -7.492 1.00 0.00 C ATOM 369 CG GLU A 29 4.395 3.552 -7.114 1.00 0.00 C ATOM 370 CD GLU A 29 5.238 3.340 -8.373 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.675 3.400 -9.454 1.00 0.00 O ATOM 372 OE2 GLU A 29 6.430 3.123 -8.235 1.00 0.00 O ATOM 0 H GLU A 29 2.058 1.811 -5.703 1.00 0.00 H new ATOM 0 HA GLU A 29 0.976 3.741 -7.504 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.101 4.543 -8.534 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.925 5.121 -6.890 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.939 4.170 -6.399 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.202 2.596 -6.627 1.00 0.00 H new ATOM 379 N GLY A 30 1.264 1.938 -9.203 1.00 0.00 N ATOM 380 CA GLY A 30 1.361 0.785 -10.139 1.00 0.00 C ATOM 381 C GLY A 30 0.372 0.987 -11.290 1.00 0.00 C ATOM 382 O GLY A 30 -0.466 1.866 -11.250 1.00 0.00 O ATOM 0 H GLY A 30 0.530 2.611 -9.422 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.376 0.700 -10.527 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.142 -0.145 -9.614 1.00 0.00 H new ATOM 386 N LEU A 31 0.460 0.186 -12.317 1.00 0.00 N ATOM 387 CA LEU A 31 -0.480 0.345 -13.462 1.00 0.00 C ATOM 388 C LEU A 31 -1.897 -0.018 -13.016 1.00 0.00 C ATOM 389 O LEU A 31 -2.847 0.688 -13.293 1.00 0.00 O ATOM 390 CB LEU A 31 -0.056 -0.566 -14.604 1.00 0.00 C ATOM 391 CG LEU A 31 0.770 0.227 -15.616 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.267 -0.710 -16.717 1.00 0.00 C ATOM 393 CD2 LEU A 31 -0.096 1.327 -16.236 1.00 0.00 C ATOM 0 H LEU A 31 1.140 -0.569 -12.412 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.461 1.381 -13.802 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.528 -1.401 -14.218 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.935 -0.990 -15.090 1.00 0.00 H new ATOM 0 HG LEU A 31 1.623 0.679 -15.110 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.856 -0.144 -17.438 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.886 -1.492 -16.277 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.414 -1.163 -17.221 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.495 1.892 -16.957 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.951 0.876 -16.740 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.449 1.997 -15.452 1.00 0.00 H new ATOM 405 N CYS A 32 -2.046 -1.117 -12.328 1.00 0.00 N ATOM 406 CA CYS A 32 -3.400 -1.533 -11.864 1.00 0.00 C ATOM 407 C CYS A 32 -3.584 -1.146 -10.396 1.00 0.00 C ATOM 408 O CYS A 32 -4.117 -1.903 -9.610 1.00 0.00 O ATOM 409 CB CYS A 32 -3.543 -3.049 -12.002 1.00 0.00 C ATOM 410 SG CYS A 32 -2.725 -3.600 -13.517 1.00 0.00 S ATOM 0 H CYS A 32 -1.287 -1.746 -12.067 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.155 -1.034 -12.471 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.103 -3.546 -11.138 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.597 -3.324 -12.025 1.00 0.00 H new ATOM 415 N CYS A 33 -3.150 0.024 -10.016 1.00 0.00 N ATOM 416 CA CYS A 33 -3.309 0.443 -8.595 1.00 0.00 C ATOM 417 C CYS A 33 -4.404 1.505 -8.499 1.00 0.00 C ATOM 418 O CYS A 33 -4.172 2.673 -8.741 1.00 0.00 O ATOM 419 CB CYS A 33 -1.990 1.023 -8.078 1.00 0.00 C ATOM 420 SG CYS A 33 -0.946 -0.309 -7.445 1.00 0.00 S ATOM 0 H CYS A 33 -2.695 0.705 -10.624 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.584 -0.422 -7.991 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.475 1.552 -8.880 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.185 1.751 -7.290 1.00 0.00 H new ATOM 425 N GLU A 34 -5.594 1.111 -8.139 1.00 0.00 N ATOM 426 CA GLU A 34 -6.699 2.099 -8.021 1.00 0.00 C ATOM 427 C GLU A 34 -6.312 3.153 -6.985 1.00 0.00 C ATOM 428 O GLU A 34 -5.194 3.185 -6.513 1.00 0.00 O ATOM 429 CB GLU A 34 -7.972 1.384 -7.574 1.00 0.00 C ATOM 430 CG GLU A 34 -9.163 1.911 -8.376 1.00 0.00 C ATOM 431 CD GLU A 34 -10.323 0.919 -8.277 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.112 -0.241 -8.588 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.403 1.335 -7.890 1.00 0.00 O ATOM 0 H GLU A 34 -5.848 0.147 -7.922 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.875 2.578 -8.984 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.868 0.309 -7.721 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.137 1.546 -6.509 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.470 2.885 -7.995 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.879 2.052 -9.419 1.00 0.00 H new ATOM 440 N GLN A 35 -7.218 4.020 -6.630 1.00 0.00 N ATOM 441 CA GLN A 35 -6.882 5.066 -5.628 1.00 0.00 C ATOM 442 C GLN A 35 -6.443 4.397 -4.326 1.00 0.00 C ATOM 443 O GLN A 35 -7.244 4.126 -3.454 1.00 0.00 O ATOM 444 CB GLN A 35 -8.112 5.935 -5.366 1.00 0.00 C ATOM 445 CG GLN A 35 -7.737 7.076 -4.418 1.00 0.00 C ATOM 446 CD GLN A 35 -8.542 8.325 -4.780 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.562 8.599 -4.178 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.124 9.099 -5.744 1.00 0.00 N ATOM 0 H GLN A 35 -8.172 4.049 -6.989 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.073 5.689 -6.008 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.493 6.338 -6.305 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.910 5.333 -4.931 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.938 6.787 -3.386 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.670 7.285 -4.488 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.268 8.868 -6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.653 9.935 -5.993 1.00 0.00 H new ATOM 457 N CYS A 36 -5.175 4.125 -4.189 1.00 0.00 N ATOM 458 CA CYS A 36 -4.683 3.472 -2.946 1.00 0.00 C ATOM 459 C CYS A 36 -5.465 2.177 -2.707 1.00 0.00 C ATOM 460 O CYS A 36 -5.945 1.919 -1.621 1.00 0.00 O ATOM 461 CB CYS A 36 -4.883 4.419 -1.760 1.00 0.00 C ATOM 462 SG CYS A 36 -3.915 5.932 -2.007 1.00 0.00 S ATOM 0 H CYS A 36 -4.458 4.327 -4.886 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.623 3.241 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.939 4.666 -1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.577 3.928 -0.836 1.00 0.00 H new ATOM 467 N LYS A 37 -5.596 1.360 -3.716 1.00 0.00 N ATOM 468 CA LYS A 37 -6.339 0.079 -3.548 1.00 0.00 C ATOM 469 C LYS A 37 -5.959 -0.877 -4.680 1.00 0.00 C ATOM 470 O LYS A 37 -5.377 -0.482 -5.670 1.00 0.00 O ATOM 471 CB LYS A 37 -7.844 0.349 -3.590 1.00 0.00 C ATOM 472 CG LYS A 37 -8.429 0.211 -2.184 1.00 0.00 C ATOM 473 CD LYS A 37 -9.789 0.912 -2.129 1.00 0.00 C ATOM 474 CE LYS A 37 -10.355 0.826 -0.711 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.560 1.697 -0.607 1.00 0.00 N ATOM 0 H LYS A 37 -5.220 1.524 -4.650 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.081 -0.369 -2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.033 1.350 -3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.331 -0.352 -4.268 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.539 -0.842 -1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.751 0.649 -1.451 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.684 1.955 -2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.478 0.447 -2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.616 -0.205 -0.473 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.602 1.139 0.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.947 1.640 0.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.296 2.681 -0.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.279 1.378 -1.288 1.00 0.00 H new ATOM 489 N PHE A 38 -6.288 -2.133 -4.542 1.00 0.00 N ATOM 490 CA PHE A 38 -5.945 -3.119 -5.607 1.00 0.00 C ATOM 491 C PHE A 38 -7.008 -3.078 -6.703 1.00 0.00 C ATOM 492 O PHE A 38 -8.142 -3.460 -6.496 1.00 0.00 O ATOM 493 CB PHE A 38 -5.894 -4.525 -5.008 1.00 0.00 C ATOM 494 CG PHE A 38 -4.455 -4.965 -4.862 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.574 -4.844 -5.943 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.003 -5.504 -3.651 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.245 -5.263 -5.814 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.673 -5.921 -3.522 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.794 -5.802 -4.605 1.00 0.00 C ATOM 0 H PHE A 38 -6.780 -2.519 -3.737 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.973 -2.867 -6.030 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.388 -4.535 -4.036 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.435 -5.223 -5.647 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.920 -4.427 -6.877 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.681 -5.598 -2.816 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.567 -5.170 -6.649 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.325 -6.335 -2.587 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.768 -6.126 -4.507 1.00 0.00 H new ATOM 509 N SER A 39 -6.650 -2.626 -7.872 1.00 0.00 N ATOM 510 CA SER A 39 -7.642 -2.577 -8.977 1.00 0.00 C ATOM 511 C SER A 39 -8.314 -3.944 -9.091 1.00 0.00 C ATOM 512 O SER A 39 -7.680 -4.970 -8.940 1.00 0.00 O ATOM 513 CB SER A 39 -6.930 -2.252 -10.290 1.00 0.00 C ATOM 514 OG SER A 39 -6.207 -3.396 -10.723 1.00 0.00 O ATOM 0 H SER A 39 -5.716 -2.290 -8.108 1.00 0.00 H new ATOM 0 HA SER A 39 -8.387 -1.808 -8.773 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.656 -1.957 -11.048 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.253 -1.409 -10.152 1.00 0.00 H new ATOM 0 HG SER A 39 -5.556 -3.651 -10.036 1.00 0.00 H new ATOM 520 N ARG A 40 -9.587 -3.972 -9.357 1.00 0.00 N ATOM 521 CA ARG A 40 -10.283 -5.276 -9.481 1.00 0.00 C ATOM 522 C ARG A 40 -9.829 -5.954 -10.772 1.00 0.00 C ATOM 523 O ARG A 40 -9.452 -5.298 -11.723 1.00 0.00 O ATOM 524 CB ARG A 40 -11.791 -5.055 -9.517 1.00 0.00 C ATOM 525 CG ARG A 40 -12.154 -3.846 -8.651 1.00 0.00 C ATOM 526 CD ARG A 40 -12.504 -2.658 -9.550 1.00 0.00 C ATOM 527 NE ARG A 40 -13.984 -2.561 -9.693 1.00 0.00 N ATOM 528 CZ ARG A 40 -14.625 -1.550 -9.173 1.00 0.00 C ATOM 529 NH1 ARG A 40 -14.837 -1.505 -7.888 1.00 0.00 N ATOM 530 NH2 ARG A 40 -15.050 -0.584 -9.940 1.00 0.00 N ATOM 0 H ARG A 40 -10.174 -3.149 -9.494 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.041 -5.907 -8.626 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.120 -4.892 -10.543 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.308 -5.943 -9.154 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.999 -4.088 -8.006 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -11.319 -3.589 -8.000 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -12.108 -1.736 -9.123 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -12.041 -2.780 -10.529 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.496 -3.285 -10.197 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -14.502 -2.260 -7.289 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -15.338 -0.715 -7.481 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -14.881 -0.619 -10.945 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -15.551 0.206 -9.534 1.00 0.00 H new ATOM 544 N ALA A 41 -9.854 -7.256 -10.821 1.00 0.00 N ATOM 545 CA ALA A 41 -9.413 -7.949 -12.061 1.00 0.00 C ATOM 546 C ALA A 41 -10.087 -7.295 -13.262 1.00 0.00 C ATOM 547 O ALA A 41 -10.931 -6.433 -13.119 1.00 0.00 O ATOM 548 CB ALA A 41 -9.790 -9.429 -11.994 1.00 0.00 C ATOM 0 H ALA A 41 -10.158 -7.866 -10.062 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.330 -7.869 -12.160 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.464 -9.929 -12.906 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.304 -9.890 -11.134 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.871 -9.525 -11.895 1.00 0.00 H new ATOM 554 N GLY A 42 -9.717 -7.684 -14.449 1.00 0.00 N ATOM 555 CA GLY A 42 -10.333 -7.064 -15.645 1.00 0.00 C ATOM 556 C GLY A 42 -9.831 -5.625 -15.760 1.00 0.00 C ATOM 557 O GLY A 42 -10.415 -4.806 -16.442 1.00 0.00 O ATOM 0 H GLY A 42 -9.017 -8.402 -14.639 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.073 -7.628 -16.540 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.420 -7.080 -15.563 1.00 0.00 H new ATOM 561 N LYS A 43 -8.753 -5.304 -15.088 1.00 0.00 N ATOM 562 CA LYS A 43 -8.228 -3.910 -15.157 1.00 0.00 C ATOM 563 C LYS A 43 -7.412 -3.726 -16.438 1.00 0.00 C ATOM 564 O LYS A 43 -6.435 -4.405 -16.664 1.00 0.00 O ATOM 565 CB LYS A 43 -7.341 -3.634 -13.944 1.00 0.00 C ATOM 566 CG LYS A 43 -6.625 -2.293 -14.127 1.00 0.00 C ATOM 567 CD LYS A 43 -7.632 -1.152 -13.974 1.00 0.00 C ATOM 568 CE LYS A 43 -7.075 0.114 -14.626 1.00 0.00 C ATOM 569 NZ LYS A 43 -7.458 1.302 -13.812 1.00 0.00 N ATOM 0 H LYS A 43 -8.219 -5.943 -14.499 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.066 -3.213 -15.160 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -7.944 -3.615 -13.036 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.611 -4.435 -13.825 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.828 -2.190 -13.390 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.157 -2.250 -15.110 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.580 -1.425 -14.438 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.834 -0.971 -12.918 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.990 0.048 -14.704 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.462 0.214 -15.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.079 2.163 -14.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.495 1.367 -13.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -7.068 1.206 -12.853 1.00 0.00 H new ATOM 583 N ILE A 44 -7.793 -2.807 -17.278 1.00 0.00 N ATOM 584 CA ILE A 44 -7.029 -2.601 -18.541 1.00 0.00 C ATOM 585 C ILE A 44 -5.744 -1.825 -18.243 1.00 0.00 C ATOM 586 O ILE A 44 -5.722 -0.611 -18.213 1.00 0.00 O ATOM 587 CB ILE A 44 -7.900 -1.820 -19.527 1.00 0.00 C ATOM 588 CG1 ILE A 44 -7.043 -1.284 -20.681 1.00 0.00 C ATOM 589 CG2 ILE A 44 -8.561 -0.655 -18.797 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.708 -2.428 -21.639 1.00 0.00 C ATOM 0 H ILE A 44 -8.596 -2.192 -17.147 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.764 -3.564 -18.977 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.664 -2.482 -19.935 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -7.579 -0.496 -21.211 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -6.126 -0.840 -20.292 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.183 -0.094 -19.495 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.180 -1.038 -17.986 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.793 0.001 -18.388 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -6.099 -2.049 -22.460 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -6.156 -3.201 -21.104 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -7.630 -2.851 -22.037 1.00 0.00 H new ATOM 602 N CYS A 45 -4.674 -2.536 -18.020 1.00 0.00 N ATOM 603 CA CYS A 45 -3.368 -1.880 -17.718 1.00 0.00 C ATOM 604 C CYS A 45 -2.625 -1.569 -19.019 1.00 0.00 C ATOM 605 O CYS A 45 -1.616 -0.892 -19.019 1.00 0.00 O ATOM 606 CB CYS A 45 -2.519 -2.820 -16.863 1.00 0.00 C ATOM 607 SG CYS A 45 -2.502 -4.478 -17.590 1.00 0.00 S ATOM 0 H CYS A 45 -4.647 -3.556 -18.034 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.549 -0.950 -17.179 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.501 -2.437 -16.788 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.918 -2.863 -15.850 1.00 0.00 H new ATOM 612 N ARG A 46 -3.112 -2.054 -20.128 1.00 0.00 N ATOM 613 CA ARG A 46 -2.422 -1.779 -21.420 1.00 0.00 C ATOM 614 C ARG A 46 -3.249 -2.347 -22.576 1.00 0.00 C ATOM 615 O ARG A 46 -3.975 -3.308 -22.420 1.00 0.00 O ATOM 616 CB ARG A 46 -1.041 -2.438 -21.411 1.00 0.00 C ATOM 617 CG ARG A 46 -0.078 -1.621 -22.275 1.00 0.00 C ATOM 618 CD ARG A 46 1.156 -2.465 -22.603 1.00 0.00 C ATOM 619 NE ARG A 46 1.717 -3.033 -21.346 1.00 0.00 N ATOM 620 CZ ARG A 46 2.698 -2.426 -20.736 1.00 0.00 C ATOM 621 NH1 ARG A 46 2.472 -1.323 -20.077 1.00 0.00 N ATOM 622 NH2 ARG A 46 3.906 -2.920 -20.788 1.00 0.00 N ATOM 0 H ARG A 46 -3.954 -2.626 -20.196 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.312 -0.702 -21.548 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.664 -2.503 -20.390 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.111 -3.457 -21.790 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.573 -1.309 -23.195 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.218 -0.713 -21.749 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.889 -3.268 -23.290 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.906 -1.853 -23.104 1.00 0.00 H new ATOM 0 HE ARG A 46 1.334 -3.897 -20.962 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.529 -0.936 -20.039 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.238 -0.848 -19.600 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.083 -3.781 -21.306 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.672 -2.445 -20.311 1.00 0.00 H new ATOM 636 N ILE A 47 -3.143 -1.760 -23.738 1.00 0.00 N ATOM 637 CA ILE A 47 -3.919 -2.267 -24.905 1.00 0.00 C ATOM 638 C ILE A 47 -3.016 -3.148 -25.771 1.00 0.00 C ATOM 639 O ILE A 47 -1.856 -2.849 -25.976 1.00 0.00 O ATOM 640 CB ILE A 47 -4.422 -1.083 -25.734 1.00 0.00 C ATOM 641 CG1 ILE A 47 -5.077 -1.605 -27.015 1.00 0.00 C ATOM 642 CG2 ILE A 47 -3.244 -0.176 -26.097 1.00 0.00 C ATOM 643 CD1 ILE A 47 -6.421 -2.251 -26.675 1.00 0.00 C ATOM 0 H ILE A 47 -2.552 -0.951 -23.929 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.769 -2.852 -24.552 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.151 -0.516 -25.155 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.223 -0.787 -27.721 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.425 -2.331 -27.500 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.602 0.667 -26.687 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.774 0.193 -25.185 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.515 -0.741 -26.677 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.887 -2.623 -27.587 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.262 -3.080 -25.985 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.073 -1.512 -26.210 1.00 0.00 H new ATOM 655 N ALA A 48 -3.535 -4.232 -26.282 1.00 0.00 N ATOM 656 CA ALA A 48 -2.697 -5.125 -27.132 1.00 0.00 C ATOM 657 C ALA A 48 -2.042 -4.305 -28.244 1.00 0.00 C ATOM 658 O ALA A 48 -2.223 -3.107 -28.336 1.00 0.00 O ATOM 659 CB ALA A 48 -3.570 -6.220 -27.753 1.00 0.00 C ATOM 0 H ALA A 48 -4.499 -4.537 -26.148 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.925 -5.586 -26.515 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.952 -6.870 -28.373 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.034 -6.808 -26.961 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.346 -5.762 -28.367 1.00 0.00 H new ATOM 665 N LYS A 49 -1.283 -4.942 -29.091 1.00 0.00 N ATOM 666 CA LYS A 49 -0.615 -4.207 -30.196 1.00 0.00 C ATOM 667 C LYS A 49 -1.228 -4.624 -31.525 1.00 0.00 C ATOM 668 O LYS A 49 -1.981 -3.893 -32.138 1.00 0.00 O ATOM 669 CB LYS A 49 0.871 -4.533 -30.194 1.00 0.00 C ATOM 670 CG LYS A 49 1.470 -4.174 -28.834 1.00 0.00 C ATOM 671 CD LYS A 49 2.486 -3.044 -29.007 1.00 0.00 C ATOM 672 CE LYS A 49 3.042 -2.642 -27.640 1.00 0.00 C ATOM 673 NZ LYS A 49 2.537 -1.286 -27.279 1.00 0.00 N ATOM 0 H LYS A 49 -1.097 -5.945 -29.064 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.751 -3.135 -30.056 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.022 -5.592 -30.402 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.377 -3.978 -30.984 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.682 -3.867 -28.147 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.952 -5.047 -28.395 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.297 -3.367 -29.660 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.013 -2.186 -29.485 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.740 -3.368 -26.885 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.132 -2.642 -27.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.914 -1.011 -26.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.846 -0.598 -27.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.498 -1.302 -27.240 1.00 0.00 H new ATOM 687 N GLY A 50 -0.910 -5.797 -31.968 1.00 0.00 N ATOM 688 CA GLY A 50 -1.465 -6.285 -33.255 1.00 0.00 C ATOM 689 C GLY A 50 -2.986 -6.359 -33.150 1.00 0.00 C ATOM 690 O GLY A 50 -3.701 -5.657 -33.837 1.00 0.00 O ATOM 0 H GLY A 50 -0.284 -6.447 -31.492 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.177 -5.616 -34.066 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.057 -7.268 -33.492 1.00 0.00 H new ATOM 694 N ASP A 51 -3.484 -7.204 -32.289 1.00 0.00 N ATOM 695 CA ASP A 51 -4.959 -7.329 -32.127 1.00 0.00 C ATOM 696 C ASP A 51 -5.285 -8.654 -31.442 1.00 0.00 C ATOM 697 O ASP A 51 -5.088 -9.716 -32.000 1.00 0.00 O ATOM 698 CB ASP A 51 -5.630 -7.298 -33.495 1.00 0.00 C ATOM 699 CG ASP A 51 -6.413 -5.994 -33.653 1.00 0.00 C ATOM 700 OD1 ASP A 51 -7.156 -5.656 -32.746 1.00 0.00 O ATOM 701 OD2 ASP A 51 -6.256 -5.352 -34.679 1.00 0.00 O ATOM 0 H ASP A 51 -2.930 -7.815 -31.689 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.325 -6.500 -31.521 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.880 -7.381 -34.281 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.300 -8.151 -33.602 1.00 0.00 H new ATOM 706 N TRP A 52 -5.782 -8.608 -30.239 1.00 0.00 N ATOM 707 CA TRP A 52 -6.116 -9.873 -29.530 1.00 0.00 C ATOM 708 C TRP A 52 -6.467 -9.565 -28.073 1.00 0.00 C ATOM 709 O TRP A 52 -5.712 -9.856 -27.166 1.00 0.00 O ATOM 710 CB TRP A 52 -4.916 -10.823 -29.581 1.00 0.00 C ATOM 711 CG TRP A 52 -3.644 -10.035 -29.623 1.00 0.00 C ATOM 712 CD1 TRP A 52 -3.411 -8.901 -28.928 1.00 0.00 C ATOM 713 CD2 TRP A 52 -2.436 -10.298 -30.390 1.00 0.00 C ATOM 714 NE1 TRP A 52 -2.131 -8.457 -29.212 1.00 0.00 N ATOM 715 CE2 TRP A 52 -1.492 -9.285 -30.111 1.00 0.00 C ATOM 716 CE3 TRP A 52 -2.075 -11.311 -31.288 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -0.230 -9.278 -30.707 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -0.807 -11.311 -31.891 1.00 0.00 C ATOM 719 CH2 TRP A 52 0.114 -10.295 -31.601 1.00 0.00 C ATOM 0 H TRP A 52 -5.971 -7.752 -29.717 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.970 -10.346 -30.015 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.921 -11.476 -28.708 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.986 -11.464 -30.460 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.109 -8.419 -28.260 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.712 -7.620 -28.806 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.778 -12.098 -31.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 0.475 -8.492 -30.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.540 -12.097 -32.581 1.00 0.00 H new ATOM 0 HH2 TRP A 52 1.088 -10.298 -32.068 1.00 0.00 H new ATOM 730 N ASN A 53 -7.609 -8.976 -27.844 1.00 0.00 N ATOM 731 CA ASN A 53 -8.012 -8.645 -26.449 1.00 0.00 C ATOM 732 C ASN A 53 -7.042 -7.616 -25.870 1.00 0.00 C ATOM 733 O ASN A 53 -6.224 -7.056 -26.573 1.00 0.00 O ATOM 734 CB ASN A 53 -7.987 -9.913 -25.592 1.00 0.00 C ATOM 735 CG ASN A 53 -9.373 -10.141 -24.987 1.00 0.00 C ATOM 736 OD1 ASN A 53 -10.371 -9.757 -25.563 1.00 0.00 O ATOM 737 ND2 ASN A 53 -9.478 -10.754 -23.839 1.00 0.00 N ATOM 0 H ASN A 53 -8.281 -8.710 -28.564 1.00 0.00 H new ATOM 0 HA ASN A 53 -9.021 -8.232 -26.451 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.697 -10.771 -26.199 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.243 -9.817 -24.801 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -10.398 -10.910 -23.426 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.640 -11.077 -23.355 1.00 0.00 H new ATOM 744 N ASP A 54 -7.125 -7.359 -24.595 1.00 0.00 N ATOM 745 CA ASP A 54 -6.205 -6.362 -23.979 1.00 0.00 C ATOM 746 C ASP A 54 -5.502 -6.991 -22.775 1.00 0.00 C ATOM 747 O ASP A 54 -5.594 -8.180 -22.541 1.00 0.00 O ATOM 748 CB ASP A 54 -6.985 -5.123 -23.518 1.00 0.00 C ATOM 749 CG ASP A 54 -8.463 -5.239 -23.910 1.00 0.00 C ATOM 750 OD1 ASP A 54 -9.164 -6.008 -23.274 1.00 0.00 O ATOM 751 OD2 ASP A 54 -8.865 -4.557 -24.837 1.00 0.00 O ATOM 0 H ASP A 54 -7.788 -7.795 -23.954 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.469 -6.060 -24.724 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.897 -5.013 -22.437 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.554 -4.228 -23.966 1.00 0.00 H new ATOM 756 N ASP A 55 -4.800 -6.201 -22.013 1.00 0.00 N ATOM 757 CA ASP A 55 -4.089 -6.748 -20.825 1.00 0.00 C ATOM 758 C ASP A 55 -4.874 -6.415 -19.557 1.00 0.00 C ATOM 759 O ASP A 55 -4.796 -5.323 -19.036 1.00 0.00 O ATOM 760 CB ASP A 55 -2.695 -6.130 -20.738 1.00 0.00 C ATOM 761 CG ASP A 55 -1.657 -7.235 -20.539 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.194 -7.771 -21.532 1.00 0.00 O ATOM 763 OD2 ASP A 55 -1.342 -7.525 -19.397 1.00 0.00 O ATOM 0 H ASP A 55 -4.688 -5.198 -22.162 1.00 0.00 H new ATOM 0 HA ASP A 55 -4.003 -7.830 -20.922 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.476 -5.571 -21.648 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.651 -5.422 -19.910 1.00 0.00 H new ATOM 768 N ARG A 56 -5.629 -7.351 -19.054 1.00 0.00 N ATOM 769 CA ARG A 56 -6.418 -7.093 -17.818 1.00 0.00 C ATOM 770 C ARG A 56 -5.582 -7.460 -16.594 1.00 0.00 C ATOM 771 O ARG A 56 -4.774 -8.367 -16.636 1.00 0.00 O ATOM 772 CB ARG A 56 -7.678 -7.942 -17.846 1.00 0.00 C ATOM 773 CG ARG A 56 -8.421 -7.700 -19.160 1.00 0.00 C ATOM 774 CD ARG A 56 -9.293 -6.449 -19.030 1.00 0.00 C ATOM 775 NE ARG A 56 -10.668 -6.748 -19.518 1.00 0.00 N ATOM 776 CZ ARG A 56 -11.488 -5.772 -19.796 1.00 0.00 C ATOM 777 NH1 ARG A 56 -12.268 -5.289 -18.869 1.00 0.00 N ATOM 778 NH2 ARG A 56 -11.527 -5.277 -21.004 1.00 0.00 N ATOM 0 H ARG A 56 -5.734 -8.286 -19.447 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.687 -6.038 -17.767 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -7.422 -8.997 -17.749 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -8.319 -7.690 -17.001 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -7.709 -7.577 -19.976 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -9.039 -8.564 -19.405 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.328 -6.123 -17.990 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.861 -5.631 -19.606 1.00 0.00 H new ATOM 0 HE ARG A 56 -10.969 -7.716 -19.635 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -12.237 -5.674 -17.925 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -12.908 -4.526 -19.088 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.917 -5.653 -21.729 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -12.168 -4.514 -21.222 1.00 0.00 H new ATOM 792 N CYS A 57 -5.773 -6.777 -15.499 1.00 0.00 N ATOM 793 CA CYS A 57 -4.993 -7.111 -14.280 1.00 0.00 C ATOM 794 C CYS A 57 -5.817 -8.062 -13.429 1.00 0.00 C ATOM 795 O CYS A 57 -7.006 -8.211 -13.641 1.00 0.00 O ATOM 796 CB CYS A 57 -4.711 -5.858 -13.459 1.00 0.00 C ATOM 797 SG CYS A 57 -4.196 -4.518 -14.552 1.00 0.00 S ATOM 0 H CYS A 57 -6.433 -6.006 -15.398 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.047 -7.562 -14.578 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.603 -5.566 -12.905 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.932 -6.061 -12.724 1.00 0.00 H new ATOM 802 N THR A 58 -5.200 -8.687 -12.463 1.00 0.00 N ATOM 803 CA THR A 58 -5.942 -9.623 -11.575 1.00 0.00 C ATOM 804 C THR A 58 -6.739 -8.815 -10.551 1.00 0.00 C ATOM 805 O THR A 58 -6.790 -7.603 -10.609 1.00 0.00 O ATOM 806 CB THR A 58 -4.942 -10.526 -10.850 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.359 -9.812 -9.767 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.845 -10.958 -11.825 1.00 0.00 C ATOM 0 H THR A 58 -4.207 -8.588 -12.251 1.00 0.00 H new ATOM 0 HA THR A 58 -6.623 -10.236 -12.166 1.00 0.00 H new ATOM 0 HB THR A 58 -5.457 -11.408 -10.469 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.610 -10.327 -9.401 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.132 -11.601 -11.309 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.291 -11.504 -12.656 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.329 -10.077 -12.206 1.00 0.00 H new ATOM 816 N GLY A 59 -7.361 -9.472 -9.612 1.00 0.00 N ATOM 817 CA GLY A 59 -8.153 -8.734 -8.589 1.00 0.00 C ATOM 818 C GLY A 59 -7.235 -8.304 -7.443 1.00 0.00 C ATOM 819 O GLY A 59 -7.689 -7.937 -6.377 1.00 0.00 O ATOM 0 H GLY A 59 -7.355 -10.487 -9.509 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.623 -7.860 -9.039 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.955 -9.367 -8.209 1.00 0.00 H new ATOM 823 N GLN A 60 -5.948 -8.343 -7.653 1.00 0.00 N ATOM 824 CA GLN A 60 -5.008 -7.933 -6.574 1.00 0.00 C ATOM 825 C GLN A 60 -3.651 -7.578 -7.185 1.00 0.00 C ATOM 826 O GLN A 60 -2.623 -7.701 -6.550 1.00 0.00 O ATOM 827 CB GLN A 60 -4.835 -9.088 -5.584 1.00 0.00 C ATOM 828 CG GLN A 60 -4.463 -10.362 -6.344 1.00 0.00 C ATOM 829 CD GLN A 60 -3.734 -11.324 -5.404 1.00 0.00 C ATOM 830 OE1 GLN A 60 -4.044 -12.498 -5.360 1.00 0.00 O ATOM 831 NE2 GLN A 60 -2.774 -10.874 -4.644 1.00 0.00 N ATOM 0 H GLN A 60 -5.508 -8.641 -8.524 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.410 -7.064 -6.054 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.059 -8.845 -4.858 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -5.758 -9.242 -5.024 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -5.360 -10.836 -6.742 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.828 -10.118 -7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -2.514 -9.888 -4.681 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.284 -11.508 -4.013 1.00 0.00 H new ATOM 840 N SER A 61 -3.637 -7.139 -8.414 1.00 0.00 N ATOM 841 CA SER A 61 -2.345 -6.779 -9.060 1.00 0.00 C ATOM 842 C SER A 61 -2.146 -5.262 -9.005 1.00 0.00 C ATOM 843 O SER A 61 -3.061 -4.497 -9.240 1.00 0.00 O ATOM 844 CB SER A 61 -2.362 -7.237 -10.519 1.00 0.00 C ATOM 845 OG SER A 61 -1.638 -6.305 -11.311 1.00 0.00 O ATOM 0 H SER A 61 -4.464 -7.014 -8.998 1.00 0.00 H new ATOM 0 HA SER A 61 -1.528 -7.270 -8.532 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.918 -8.229 -10.606 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.389 -7.315 -10.876 1.00 0.00 H new ATOM 0 HG SER A 61 -1.088 -6.787 -11.963 1.00 0.00 H new ATOM 851 N ALA A 62 -0.955 -4.822 -8.700 1.00 0.00 N ATOM 852 CA ALA A 62 -0.693 -3.356 -8.633 1.00 0.00 C ATOM 853 C ALA A 62 -0.003 -2.921 -9.923 1.00 0.00 C ATOM 854 O ALA A 62 -0.136 -1.798 -10.366 1.00 0.00 O ATOM 855 CB ALA A 62 0.217 -3.050 -7.442 1.00 0.00 C ATOM 0 H ALA A 62 -0.151 -5.415 -8.494 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.633 -2.818 -8.513 1.00 0.00 H new ATOM 0 HB1 ALA A 62 0.407 -1.978 -7.395 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -0.268 -3.373 -6.521 1.00 0.00 H new ATOM 0 HB3 ALA A 62 1.162 -3.581 -7.560 1.00 0.00 H new ATOM 861 N ASP A 63 0.730 -3.811 -10.530 1.00 0.00 N ATOM 862 CA ASP A 63 1.427 -3.469 -11.798 1.00 0.00 C ATOM 863 C ASP A 63 0.768 -4.239 -12.941 1.00 0.00 C ATOM 864 O ASP A 63 -0.319 -4.761 -12.798 1.00 0.00 O ATOM 865 CB ASP A 63 2.896 -3.860 -11.696 1.00 0.00 C ATOM 866 CG ASP A 63 3.601 -2.945 -10.694 1.00 0.00 C ATOM 867 OD1 ASP A 63 3.173 -1.811 -10.554 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.556 -3.394 -10.082 1.00 0.00 O ATOM 0 H ASP A 63 0.876 -4.765 -10.200 1.00 0.00 H new ATOM 0 HA ASP A 63 1.358 -2.397 -11.984 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.985 -4.899 -11.380 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.372 -3.782 -12.673 1.00 0.00 H new ATOM 873 N CYS A 64 1.410 -4.322 -14.070 1.00 0.00 N ATOM 874 CA CYS A 64 0.801 -5.069 -15.203 1.00 0.00 C ATOM 875 C CYS A 64 1.879 -5.862 -15.935 1.00 0.00 C ATOM 876 O CYS A 64 2.839 -5.303 -16.426 1.00 0.00 O ATOM 877 CB CYS A 64 0.131 -4.088 -16.164 1.00 0.00 C ATOM 878 SG CYS A 64 -0.552 -4.999 -17.570 1.00 0.00 S ATOM 0 H CYS A 64 2.323 -3.908 -14.257 1.00 0.00 H new ATOM 0 HA CYS A 64 0.051 -5.760 -14.819 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.661 -3.542 -15.651 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.854 -3.350 -16.511 1.00 0.00 H new ATOM 883 N PRO A 65 1.682 -7.153 -15.980 1.00 0.00 N ATOM 884 CA PRO A 65 2.613 -8.072 -16.639 1.00 0.00 C ATOM 885 C PRO A 65 2.418 -8.029 -18.157 1.00 0.00 C ATOM 886 O PRO A 65 1.879 -7.082 -18.695 1.00 0.00 O ATOM 887 CB PRO A 65 2.227 -9.436 -16.070 1.00 0.00 C ATOM 888 CG PRO A 65 0.775 -9.316 -15.562 1.00 0.00 C ATOM 889 CD PRO A 65 0.503 -7.819 -15.378 1.00 0.00 C ATOM 0 HA PRO A 65 3.661 -7.827 -16.465 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.306 -10.209 -16.834 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.898 -9.720 -15.259 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.077 -9.753 -16.276 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.647 -9.852 -14.622 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.420 -7.519 -15.875 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.396 -7.561 -14.324 1.00 0.00 H new ATOM 897 N ARG A 66 2.852 -9.043 -18.853 1.00 0.00 N ATOM 898 CA ARG A 66 2.692 -9.053 -20.328 1.00 0.00 C ATOM 899 C ARG A 66 1.918 -10.300 -20.756 1.00 0.00 C ATOM 900 O ARG A 66 1.882 -11.291 -20.055 1.00 0.00 O ATOM 901 CB ARG A 66 4.071 -9.051 -20.991 1.00 0.00 C ATOM 902 CG ARG A 66 4.860 -10.281 -20.537 1.00 0.00 C ATOM 903 CD ARG A 66 6.156 -10.378 -21.342 1.00 0.00 C ATOM 904 NE ARG A 66 7.293 -10.658 -20.421 1.00 0.00 N ATOM 905 CZ ARG A 66 8.309 -11.363 -20.835 1.00 0.00 C ATOM 906 NH1 ARG A 66 8.662 -11.324 -22.091 1.00 0.00 N ATOM 907 NH2 ARG A 66 8.972 -12.108 -19.993 1.00 0.00 N ATOM 0 H ARG A 66 3.311 -9.865 -18.460 1.00 0.00 H new ATOM 0 HA ARG A 66 2.139 -8.166 -20.637 1.00 0.00 H new ATOM 0 HB2 ARG A 66 3.964 -9.055 -22.076 1.00 0.00 H new ATOM 0 HB3 ARG A 66 4.611 -8.142 -20.727 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.084 -10.210 -19.473 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.263 -11.182 -20.678 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.075 -11.169 -22.088 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.332 -9.447 -21.882 1.00 0.00 H new ATOM 0 HE ARG A 66 7.277 -10.298 -19.467 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.143 -10.742 -22.749 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.457 -11.875 -22.415 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.695 -12.139 -19.012 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.767 -12.660 -20.316 1.00 0.00 H new ATOM 921 N TYR A 67 1.298 -10.258 -21.904 1.00 0.00 N ATOM 922 CA TYR A 67 0.530 -11.435 -22.378 1.00 0.00 C ATOM 923 C TYR A 67 1.012 -11.832 -23.775 1.00 0.00 C ATOM 924 O TYR A 67 1.236 -12.991 -24.057 1.00 0.00 O ATOM 925 CB TYR A 67 -0.957 -11.093 -22.424 1.00 0.00 C ATOM 926 CG TYR A 67 -1.723 -12.075 -21.568 1.00 0.00 C ATOM 927 CD1 TYR A 67 -1.366 -12.262 -20.228 1.00 0.00 C ATOM 928 CD2 TYR A 67 -2.789 -12.799 -22.117 1.00 0.00 C ATOM 929 CE1 TYR A 67 -2.075 -13.174 -19.435 1.00 0.00 C ATOM 930 CE2 TYR A 67 -3.496 -13.711 -21.325 1.00 0.00 C ATOM 931 CZ TYR A 67 -3.140 -13.899 -19.984 1.00 0.00 C ATOM 932 OH TYR A 67 -3.837 -14.798 -19.204 1.00 0.00 O ATOM 0 H TYR A 67 1.293 -9.455 -22.533 1.00 0.00 H new ATOM 0 HA TYR A 67 0.685 -12.268 -21.693 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -1.119 -10.077 -22.065 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.319 -11.130 -23.452 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -0.544 -11.703 -19.805 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -3.065 -12.654 -23.151 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -1.800 -13.318 -18.400 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.317 -14.270 -21.749 1.00 0.00 H new ATOM 0 HH TYR A 67 -4.545 -15.215 -19.739 1.00 0.00 H new ATOM 942 N HIS A 68 1.176 -10.878 -24.651 1.00 0.00 N ATOM 943 CA HIS A 68 1.648 -11.204 -26.027 1.00 0.00 C ATOM 944 C HIS A 68 2.482 -10.042 -26.570 1.00 0.00 C ATOM 945 O HIS A 68 3.311 -9.538 -25.831 1.00 0.00 O ATOM 946 CB HIS A 68 0.444 -11.434 -26.942 1.00 0.00 C ATOM 947 CG HIS A 68 0.861 -12.289 -28.107 1.00 0.00 C ATOM 948 ND1 HIS A 68 0.014 -12.553 -29.172 1.00 0.00 N ATOM 949 CD2 HIS A 68 2.033 -12.947 -28.388 1.00 0.00 C ATOM 950 CE1 HIS A 68 0.683 -13.339 -30.036 1.00 0.00 C ATOM 951 NE2 HIS A 68 1.918 -13.609 -29.607 1.00 0.00 N ATOM 952 OXT HIS A 68 2.278 -9.675 -27.715 1.00 0.00 O ATOM 0 H HIS A 68 1.004 -9.888 -24.474 1.00 0.00 H new ATOM 0 HA HIS A 68 2.257 -12.107 -25.994 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -0.360 -11.920 -26.389 1.00 0.00 H new ATOM 0 HB3 HIS A 68 0.055 -10.480 -27.297 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -0.942 -12.214 -29.281 1.00 0.00 H new ATOM 0 HD2 HIS A 68 2.911 -12.950 -27.759 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.271 -13.707 -30.964 1.00 0.00 H new