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 Set 1.1: A 7 SER OG : rot -116:sc= 0.121 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.61 K(o=-1.6,f=-4.6!) USER MOD Single : A 18 THR OG1 : rot -48:sc= 0.605 USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= -0.574 (180deg=-1.67!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) 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 -173:sc= -5.34! 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= -3.06! C(o=-3.1!,f=-2.8!) USER MOD Single : A 58 THR OG1 : rot 150:sc= -3.35! USER MOD Single : A 60 GLN : amide:sc= -0.0229 X(o=-0.023,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= -0.323 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -4.34 X(o=-4.3,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 10.266 0.516 -2.379 1.00 0.00 N ATOM 48 CA CYS A 4 9.499 1.778 -2.522 1.00 0.00 C ATOM 49 C CYS A 4 8.120 1.481 -3.127 1.00 0.00 C ATOM 50 O CYS A 4 7.871 1.759 -4.283 1.00 0.00 O ATOM 51 CB CYS A 4 10.257 2.741 -3.437 1.00 0.00 C ATOM 52 SG CYS A 4 11.791 3.270 -2.630 1.00 0.00 S ATOM 0 HA CYS A 4 9.374 2.233 -1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.483 2.254 -4.386 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.636 3.608 -3.663 1.00 0.00 H new ATOM 57 N ASP A 5 7.221 0.925 -2.356 1.00 0.00 N ATOM 58 CA ASP A 5 5.860 0.622 -2.896 1.00 0.00 C ATOM 59 C ASP A 5 5.365 1.820 -3.708 1.00 0.00 C ATOM 60 O ASP A 5 4.767 1.676 -4.755 1.00 0.00 O ATOM 61 CB ASP A 5 4.896 0.356 -1.738 1.00 0.00 C ATOM 62 CG ASP A 5 3.883 -0.713 -2.155 1.00 0.00 C ATOM 63 OD1 ASP A 5 4.302 -1.829 -2.413 1.00 0.00 O ATOM 64 OD2 ASP A 5 2.706 -0.395 -2.211 1.00 0.00 O ATOM 0 H ASP A 5 7.369 0.668 -1.380 1.00 0.00 H new ATOM 0 HA ASP A 5 5.907 -0.260 -3.534 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.449 0.025 -0.859 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.379 1.275 -1.462 1.00 0.00 H new ATOM 69 N CYS A 6 5.611 3.002 -3.221 1.00 0.00 N ATOM 70 CA CYS A 6 5.164 4.226 -3.938 1.00 0.00 C ATOM 71 C CYS A 6 6.391 4.979 -4.470 1.00 0.00 C ATOM 72 O CYS A 6 7.517 4.579 -4.248 1.00 0.00 O ATOM 73 CB CYS A 6 4.376 5.102 -2.954 1.00 0.00 C ATOM 74 SG CYS A 6 5.516 5.991 -1.864 1.00 0.00 S ATOM 0 H CYS A 6 6.108 3.174 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 6 4.526 3.967 -4.783 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.757 5.812 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.703 4.482 -2.362 1.00 0.00 H new ATOM 79 N SER A 7 6.189 6.061 -5.173 1.00 0.00 N ATOM 80 CA SER A 7 7.352 6.823 -5.711 1.00 0.00 C ATOM 81 C SER A 7 7.148 8.321 -5.466 1.00 0.00 C ATOM 82 O SER A 7 7.628 9.151 -6.211 1.00 0.00 O ATOM 83 CB SER A 7 7.476 6.566 -7.212 1.00 0.00 C ATOM 84 OG SER A 7 6.374 7.163 -7.883 1.00 0.00 O ATOM 0 H SER A 7 5.273 6.449 -5.397 1.00 0.00 H new ATOM 0 HA SER A 7 8.261 6.496 -5.207 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.412 6.979 -7.587 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.499 5.494 -7.409 1.00 0.00 H new ATOM 0 HG SER A 7 5.832 6.465 -8.307 1.00 0.00 H new ATOM 90 N SER A 8 6.442 8.674 -4.426 1.00 0.00 N ATOM 91 CA SER A 8 6.215 10.119 -4.139 1.00 0.00 C ATOM 92 C SER A 8 6.031 10.319 -2.628 1.00 0.00 C ATOM 93 O SER A 8 5.310 9.575 -1.994 1.00 0.00 O ATOM 94 CB SER A 8 4.959 10.589 -4.872 1.00 0.00 C ATOM 95 OG SER A 8 4.307 9.467 -5.453 1.00 0.00 O ATOM 0 H SER A 8 6.014 8.026 -3.765 1.00 0.00 H new ATOM 0 HA SER A 8 7.074 10.698 -4.479 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.288 11.096 -4.179 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.224 11.311 -5.645 1.00 0.00 H new ATOM 0 HG SER A 8 3.500 9.765 -5.923 1.00 0.00 H new ATOM 101 N PRO A 9 6.691 11.319 -2.096 1.00 0.00 N ATOM 102 CA PRO A 9 6.619 11.642 -0.660 1.00 0.00 C ATOM 103 C PRO A 9 5.329 12.406 -0.349 1.00 0.00 C ATOM 104 O PRO A 9 4.986 12.627 0.796 1.00 0.00 O ATOM 105 CB PRO A 9 7.844 12.529 -0.429 1.00 0.00 C ATOM 106 CG PRO A 9 8.214 13.128 -1.808 1.00 0.00 C ATOM 107 CD PRO A 9 7.569 12.219 -2.871 1.00 0.00 C ATOM 0 HA PRO A 9 6.612 10.758 -0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.623 13.317 0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.673 11.949 -0.022 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.846 14.150 -1.898 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.296 13.166 -1.936 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.002 12.799 -3.599 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.322 11.660 -3.426 1.00 0.00 H new ATOM 115 N GLU A 10 4.611 12.809 -1.361 1.00 0.00 N ATOM 116 CA GLU A 10 3.343 13.555 -1.128 1.00 0.00 C ATOM 117 C GLU A 10 2.168 12.589 -1.259 1.00 0.00 C ATOM 118 O GLU A 10 1.064 12.871 -0.837 1.00 0.00 O ATOM 119 CB GLU A 10 3.206 14.669 -2.169 1.00 0.00 C ATOM 120 CG GLU A 10 4.084 15.856 -1.769 1.00 0.00 C ATOM 121 CD GLU A 10 3.572 16.451 -0.456 1.00 0.00 C ATOM 122 OE1 GLU A 10 2.367 16.580 -0.316 1.00 0.00 O ATOM 123 OE2 GLU A 10 4.394 16.768 0.387 1.00 0.00 O ATOM 0 H GLU A 10 4.848 12.653 -2.341 1.00 0.00 H new ATOM 0 HA GLU A 10 3.351 13.994 -0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.501 14.301 -3.152 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.165 14.983 -2.245 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.119 15.534 -1.655 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.070 16.613 -2.553 1.00 0.00 H new ATOM 130 N ASN A 11 2.402 11.449 -1.844 1.00 0.00 N ATOM 131 CA ASN A 11 1.313 10.454 -2.011 1.00 0.00 C ATOM 132 C ASN A 11 0.834 9.989 -0.629 1.00 0.00 C ATOM 133 O ASN A 11 1.638 9.672 0.224 1.00 0.00 O ATOM 134 CB ASN A 11 1.853 9.256 -2.794 1.00 0.00 C ATOM 135 CG ASN A 11 0.809 8.783 -3.805 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.057 9.537 -4.202 1.00 0.00 O ATOM 137 ND2 ASN A 11 0.855 7.554 -4.244 1.00 0.00 N ATOM 0 H ASN A 11 3.308 11.164 -2.216 1.00 0.00 H new ATOM 0 HA ASN A 11 0.479 10.902 -2.551 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.773 9.532 -3.310 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.103 8.445 -2.109 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.164 7.228 -4.920 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.582 6.920 -3.911 1.00 0.00 H new ATOM 144 N PRO A 12 -0.465 9.952 -0.449 1.00 0.00 N ATOM 145 CA PRO A 12 -1.072 9.517 0.820 1.00 0.00 C ATOM 146 C PRO A 12 -1.026 7.990 0.906 1.00 0.00 C ATOM 147 O PRO A 12 -0.864 7.415 1.964 1.00 0.00 O ATOM 148 CB PRO A 12 -2.512 10.025 0.724 1.00 0.00 C ATOM 149 CG PRO A 12 -2.809 10.213 -0.783 1.00 0.00 C ATOM 150 CD PRO A 12 -1.444 10.333 -1.487 1.00 0.00 C ATOM 0 HA PRO A 12 -0.563 9.895 1.706 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.206 9.313 1.171 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.629 10.965 1.263 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.375 9.368 -1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.412 11.105 -0.951 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.383 9.673 -2.353 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.269 11.347 -1.846 1.00 0.00 H new ATOM 158 N CYS A 13 -1.150 7.340 -0.216 1.00 0.00 N ATOM 159 CA CYS A 13 -1.097 5.853 -0.245 1.00 0.00 C ATOM 160 C CYS A 13 0.062 5.357 0.613 1.00 0.00 C ATOM 161 O CYS A 13 -0.070 4.406 1.365 1.00 0.00 O ATOM 162 CB CYS A 13 -0.840 5.392 -1.689 1.00 0.00 C ATOM 163 SG CYS A 13 -2.374 5.293 -2.657 1.00 0.00 S ATOM 0 H CYS A 13 -1.287 7.781 -1.125 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.040 5.457 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.150 6.084 -2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.356 4.416 -1.677 1.00 0.00 H new ATOM 168 N CYS A 14 1.216 5.943 0.464 1.00 0.00 N ATOM 169 CA CYS A 14 2.382 5.420 1.219 1.00 0.00 C ATOM 170 C CYS A 14 2.968 6.395 2.229 1.00 0.00 C ATOM 171 O CYS A 14 2.365 7.360 2.653 1.00 0.00 O ATOM 172 CB CYS A 14 3.480 5.054 0.204 1.00 0.00 C ATOM 173 SG CYS A 14 4.361 6.562 -0.310 1.00 0.00 S ATOM 0 H CYS A 14 1.399 6.747 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 14 2.027 4.563 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.179 4.346 0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.039 4.564 -0.664 1.00 0.00 H new ATOM 178 N ASP A 15 4.176 6.081 2.606 1.00 0.00 N ATOM 179 CA ASP A 15 4.935 6.872 3.592 1.00 0.00 C ATOM 180 C ASP A 15 6.286 7.254 2.979 1.00 0.00 C ATOM 181 O ASP A 15 7.013 6.405 2.486 1.00 0.00 O ATOM 182 CB ASP A 15 5.171 5.987 4.804 1.00 0.00 C ATOM 183 CG ASP A 15 4.865 6.762 6.087 1.00 0.00 C ATOM 184 OD1 ASP A 15 5.385 7.855 6.234 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.116 6.247 6.901 1.00 0.00 O ATOM 0 H ASP A 15 4.682 5.270 2.249 1.00 0.00 H new ATOM 0 HA ASP A 15 4.393 7.775 3.873 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.539 5.101 4.746 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.205 5.641 4.816 1.00 0.00 H new ATOM 190 N ALA A 16 6.623 8.515 2.995 1.00 0.00 N ATOM 191 CA ALA A 16 7.917 8.950 2.406 1.00 0.00 C ATOM 192 C ALA A 16 9.079 8.489 3.291 1.00 0.00 C ATOM 193 O ALA A 16 10.229 8.575 2.910 1.00 0.00 O ATOM 194 CB ALA A 16 7.937 10.474 2.289 1.00 0.00 C ATOM 0 H ALA A 16 6.055 9.263 3.392 1.00 0.00 H new ATOM 0 HA ALA A 16 8.026 8.505 1.417 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.886 10.793 1.857 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.118 10.800 1.648 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.822 10.916 3.278 1.00 0.00 H new ATOM 200 N ALA A 17 8.795 8.002 4.468 1.00 0.00 N ATOM 201 CA ALA A 17 9.895 7.541 5.363 1.00 0.00 C ATOM 202 C ALA A 17 10.676 6.423 4.671 1.00 0.00 C ATOM 203 O ALA A 17 11.866 6.268 4.868 1.00 0.00 O ATOM 204 CB ALA A 17 9.306 7.020 6.675 1.00 0.00 C ATOM 0 H ALA A 17 7.853 7.903 4.848 1.00 0.00 H new ATOM 0 HA ALA A 17 10.564 8.375 5.576 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.112 6.684 7.327 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.750 7.818 7.167 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.636 6.186 6.467 1.00 0.00 H new ATOM 210 N THR A 18 10.016 5.644 3.859 1.00 0.00 N ATOM 211 CA THR A 18 10.716 4.538 3.149 1.00 0.00 C ATOM 212 C THR A 18 10.004 4.264 1.822 1.00 0.00 C ATOM 213 O THR A 18 9.916 3.138 1.376 1.00 0.00 O ATOM 214 CB THR A 18 10.690 3.277 4.016 1.00 0.00 C ATOM 215 OG1 THR A 18 11.466 2.260 3.391 1.00 0.00 O ATOM 216 CG2 THR A 18 9.247 2.799 4.187 1.00 0.00 C ATOM 0 H THR A 18 9.020 5.726 3.656 1.00 0.00 H new ATOM 0 HA THR A 18 11.751 4.821 2.957 1.00 0.00 H new ATOM 0 HB THR A 18 11.109 3.500 4.997 1.00 0.00 H new ATOM 0 HG1 THR A 18 11.211 2.187 2.448 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.232 1.901 4.805 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.659 3.581 4.669 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.820 2.574 3.210 1.00 0.00 H new ATOM 224 N CYS A 19 9.496 5.295 1.192 1.00 0.00 N ATOM 225 CA CYS A 19 8.780 5.129 -0.112 1.00 0.00 C ATOM 226 C CYS A 19 7.964 3.836 -0.106 1.00 0.00 C ATOM 227 O CYS A 19 7.713 3.247 -1.133 1.00 0.00 O ATOM 228 CB CYS A 19 9.784 5.099 -1.275 1.00 0.00 C ATOM 229 SG CYS A 19 11.199 4.048 -0.861 1.00 0.00 S ATOM 0 H CYS A 19 9.548 6.256 1.530 1.00 0.00 H new ATOM 0 HA CYS A 19 8.108 5.977 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.296 4.725 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.126 6.110 -1.495 1.00 0.00 H new ATOM 234 N LYS A 20 7.523 3.404 1.041 1.00 0.00 N ATOM 235 CA LYS A 20 6.702 2.158 1.102 1.00 0.00 C ATOM 236 C LYS A 20 5.351 2.529 1.685 1.00 0.00 C ATOM 237 O LYS A 20 5.276 3.328 2.597 1.00 0.00 O ATOM 238 CB LYS A 20 7.380 1.127 2.007 1.00 0.00 C ATOM 239 CG LYS A 20 8.680 0.652 1.359 1.00 0.00 C ATOM 240 CD LYS A 20 8.791 -0.867 1.496 1.00 0.00 C ATOM 241 CE LYS A 20 7.798 -1.539 0.546 1.00 0.00 C ATOM 242 NZ LYS A 20 6.643 -2.067 1.326 1.00 0.00 N ATOM 0 H LYS A 20 7.694 3.857 1.939 1.00 0.00 H new ATOM 0 HA LYS A 20 6.593 1.727 0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.587 1.566 2.983 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.714 0.280 2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.699 0.936 0.307 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.534 1.134 1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.806 -1.190 1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.586 -1.166 2.524 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.450 -0.824 -0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.287 -2.350 0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.665 -3.107 1.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.702 -1.727 2.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.755 -1.737 0.898 1.00 0.00 H new ATOM 256 N LEU A 21 4.270 2.005 1.178 1.00 0.00 N ATOM 257 CA LEU A 21 2.984 2.436 1.767 1.00 0.00 C ATOM 258 C LEU A 21 2.599 1.607 2.970 1.00 0.00 C ATOM 259 O LEU A 21 3.384 0.841 3.491 1.00 0.00 O ATOM 260 CB LEU A 21 1.835 2.480 0.743 1.00 0.00 C ATOM 261 CG LEU A 21 1.601 1.155 0.012 1.00 0.00 C ATOM 262 CD1 LEU A 21 2.102 -0.030 0.824 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.099 1.011 -0.187 1.00 0.00 C ATOM 0 H LEU A 21 4.223 1.328 0.416 1.00 0.00 H new ATOM 0 HA LEU A 21 3.150 3.459 2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.917 2.768 1.255 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.047 3.256 0.008 1.00 0.00 H new ATOM 0 HG LEU A 21 2.143 1.164 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.919 -0.952 0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.172 0.079 1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.575 -0.066 1.778 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.111 0.076 -0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.398 1.007 0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.271 1.847 -0.780 1.00 0.00 H new ATOM 275 N ARG A 22 1.394 1.776 3.440 1.00 0.00 N ATOM 276 CA ARG A 22 1.005 1.002 4.639 1.00 0.00 C ATOM 277 C ARG A 22 -0.491 1.095 5.017 1.00 0.00 C ATOM 278 O ARG A 22 -1.059 0.090 5.397 1.00 0.00 O ATOM 279 CB ARG A 22 1.841 1.474 5.828 1.00 0.00 C ATOM 280 CG ARG A 22 1.781 0.425 6.940 1.00 0.00 C ATOM 281 CD ARG A 22 1.044 1.001 8.151 1.00 0.00 C ATOM 282 NE ARG A 22 1.417 0.233 9.371 1.00 0.00 N ATOM 283 CZ ARG A 22 1.326 -1.068 9.377 1.00 0.00 C ATOM 284 NH1 ARG A 22 0.162 -1.641 9.517 1.00 0.00 N ATOM 285 NH2 ARG A 22 2.399 -1.798 9.239 1.00 0.00 N ATOM 0 H ARG A 22 0.684 2.399 3.056 1.00 0.00 H new ATOM 0 HA ARG A 22 1.190 -0.043 4.391 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.874 1.634 5.519 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.466 2.430 6.194 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.271 -0.469 6.583 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.789 0.124 7.225 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.299 2.053 8.279 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.033 0.951 7.992 1.00 0.00 H new ATOM 0 HE ARG A 22 1.744 0.725 10.203 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.678 -1.071 9.622 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.092 -2.659 9.522 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.309 -1.351 9.126 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.328 -2.815 9.244 1.00 0.00 H new ATOM 299 N PRO A 23 -1.097 2.267 4.977 1.00 0.00 N ATOM 300 CA PRO A 23 -2.504 2.401 5.400 1.00 0.00 C ATOM 301 C PRO A 23 -3.484 1.673 4.475 1.00 0.00 C ATOM 302 O PRO A 23 -3.143 0.706 3.823 1.00 0.00 O ATOM 303 CB PRO A 23 -2.737 3.915 5.457 1.00 0.00 C ATOM 304 CG PRO A 23 -1.645 4.557 4.580 1.00 0.00 C ATOM 305 CD PRO A 23 -0.491 3.538 4.509 1.00 0.00 C ATOM 0 HA PRO A 23 -2.687 1.925 6.363 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.731 4.169 5.088 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -2.675 4.279 6.483 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.028 4.781 3.584 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.305 5.499 5.010 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.104 3.445 3.494 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.344 3.838 5.142 1.00 0.00 H new ATOM 313 N GLY A 24 -4.719 2.101 4.463 1.00 0.00 N ATOM 314 CA GLY A 24 -5.749 1.407 3.641 1.00 0.00 C ATOM 315 C GLY A 24 -5.314 1.349 2.181 1.00 0.00 C ATOM 316 O GLY A 24 -5.841 0.580 1.404 1.00 0.00 O ATOM 0 H GLY A 24 -5.058 2.905 4.990 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.906 0.397 4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.702 1.930 3.723 1.00 0.00 H new ATOM 320 N ALA A 25 -4.349 2.129 1.797 1.00 0.00 N ATOM 321 CA ALA A 25 -3.901 2.068 0.387 1.00 0.00 C ATOM 322 C ALA A 25 -3.263 0.703 0.140 1.00 0.00 C ATOM 323 O ALA A 25 -2.315 0.322 0.792 1.00 0.00 O ATOM 324 CB ALA A 25 -2.897 3.186 0.103 1.00 0.00 C ATOM 0 H ALA A 25 -3.857 2.797 2.390 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.752 2.202 -0.280 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.575 3.130 -0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.367 4.152 0.286 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.032 3.073 0.757 1.00 0.00 H new ATOM 330 N GLN A 26 -3.791 -0.044 -0.784 1.00 0.00 N ATOM 331 CA GLN A 26 -3.227 -1.391 -1.062 1.00 0.00 C ATOM 332 C GLN A 26 -1.903 -1.248 -1.807 1.00 0.00 C ATOM 333 O GLN A 26 -1.149 -2.192 -1.942 1.00 0.00 O ATOM 334 CB GLN A 26 -4.213 -2.184 -1.916 1.00 0.00 C ATOM 335 CG GLN A 26 -4.317 -3.613 -1.386 1.00 0.00 C ATOM 336 CD GLN A 26 -5.776 -3.930 -1.054 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.310 -3.435 -0.080 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.448 -4.738 -1.827 1.00 0.00 N ATOM 0 H GLN A 26 -4.590 0.220 -1.360 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.055 -1.916 -0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.192 -1.706 -1.897 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.884 -2.194 -2.955 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.941 -4.316 -2.129 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.697 -3.728 -0.497 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.000 -5.153 -2.644 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.422 -4.955 -1.615 1.00 0.00 H new ATOM 347 N CYS A 27 -1.607 -0.073 -2.286 1.00 0.00 N ATOM 348 CA CYS A 27 -0.329 0.127 -3.010 1.00 0.00 C ATOM 349 C CYS A 27 0.014 1.615 -3.030 1.00 0.00 C ATOM 350 O CYS A 27 -0.793 2.458 -2.692 1.00 0.00 O ATOM 351 CB CYS A 27 -0.452 -0.424 -4.446 1.00 0.00 C ATOM 352 SG CYS A 27 -0.716 0.916 -5.645 1.00 0.00 S ATOM 0 H CYS A 27 -2.197 0.755 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 27 0.471 -0.411 -2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.452 -0.975 -4.706 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.281 -1.130 -4.498 1.00 0.00 H new ATOM 357 N GLY A 28 1.195 1.941 -3.454 1.00 0.00 N ATOM 358 CA GLY A 28 1.585 3.365 -3.533 1.00 0.00 C ATOM 359 C GLY A 28 1.324 3.845 -4.954 1.00 0.00 C ATOM 360 O GLY A 28 1.090 5.011 -5.202 1.00 0.00 O ATOM 0 H GLY A 28 1.911 1.278 -3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.012 3.957 -2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.637 3.487 -3.277 1.00 0.00 H new ATOM 364 N GLU A 29 1.358 2.941 -5.892 1.00 0.00 N ATOM 365 CA GLU A 29 1.107 3.332 -7.305 1.00 0.00 C ATOM 366 C GLU A 29 1.229 2.104 -8.216 1.00 0.00 C ATOM 367 O GLU A 29 2.183 1.355 -8.138 1.00 0.00 O ATOM 368 CB GLU A 29 2.126 4.394 -7.709 1.00 0.00 C ATOM 369 CG GLU A 29 3.529 3.942 -7.297 1.00 0.00 C ATOM 370 CD GLU A 29 4.351 3.623 -8.547 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.198 2.532 -9.071 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.121 4.476 -8.958 1.00 0.00 O ATOM 0 H GLU A 29 1.548 1.950 -5.741 1.00 0.00 H new ATOM 0 HA GLU A 29 0.100 3.736 -7.405 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.087 4.558 -8.786 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.884 5.344 -7.233 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.019 4.724 -6.717 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.466 3.062 -6.656 1.00 0.00 H new ATOM 379 N GLY A 30 0.267 1.890 -9.078 1.00 0.00 N ATOM 380 CA GLY A 30 0.323 0.711 -9.993 1.00 0.00 C ATOM 381 C GLY A 30 -0.913 0.715 -10.900 1.00 0.00 C ATOM 382 O GLY A 30 -1.852 1.451 -10.674 1.00 0.00 O ATOM 0 H GLY A 30 -0.556 2.483 -9.187 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.231 0.746 -10.596 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.361 -0.212 -9.414 1.00 0.00 H new ATOM 386 N LEU A 31 -0.925 -0.097 -11.927 1.00 0.00 N ATOM 387 CA LEU A 31 -2.098 -0.125 -12.835 1.00 0.00 C ATOM 388 C LEU A 31 -3.281 -0.790 -12.128 1.00 0.00 C ATOM 389 O LEU A 31 -4.378 -0.272 -12.111 1.00 0.00 O ATOM 390 CB LEU A 31 -1.720 -0.909 -14.072 1.00 0.00 C ATOM 391 CG LEU A 31 -1.197 0.049 -15.145 1.00 0.00 C ATOM 392 CD1 LEU A 31 -2.359 0.860 -15.722 1.00 0.00 C ATOM 393 CD2 LEU A 31 -0.171 1.000 -14.522 1.00 0.00 C ATOM 0 H LEU A 31 -0.171 -0.739 -12.171 1.00 0.00 H new ATOM 0 HA LEU A 31 -2.388 0.888 -13.113 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.958 -1.649 -13.828 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.585 -1.455 -14.448 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.726 -0.525 -15.943 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.983 1.541 -16.486 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.089 0.184 -16.166 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.833 1.434 -14.926 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.202 1.683 -15.285 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.643 1.572 -13.723 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.659 0.423 -14.114 1.00 0.00 H new ATOM 405 N CYS A 32 -3.058 -1.932 -11.535 1.00 0.00 N ATOM 406 CA CYS A 32 -4.156 -2.641 -10.812 1.00 0.00 C ATOM 407 C CYS A 32 -4.254 -2.089 -9.393 1.00 0.00 C ATOM 408 O CYS A 32 -4.371 -2.828 -8.435 1.00 0.00 O ATOM 409 CB CYS A 32 -3.831 -4.137 -10.750 1.00 0.00 C ATOM 410 SG CYS A 32 -5.222 -5.048 -10.030 1.00 0.00 S ATOM 0 H CYS A 32 -2.156 -2.408 -11.520 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.102 -2.491 -11.333 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.619 -4.513 -11.751 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.933 -4.297 -10.153 1.00 0.00 H new ATOM 415 N CYS A 33 -4.200 -0.797 -9.250 1.00 0.00 N ATOM 416 CA CYS A 33 -4.280 -0.201 -7.895 1.00 0.00 C ATOM 417 C CYS A 33 -4.730 1.259 -8.007 1.00 0.00 C ATOM 418 O CYS A 33 -3.928 2.167 -8.095 1.00 0.00 O ATOM 419 CB CYS A 33 -2.901 -0.311 -7.240 1.00 0.00 C ATOM 420 SG CYS A 33 -2.707 0.916 -5.931 1.00 0.00 S ATOM 0 H CYS A 33 -4.104 -0.129 -10.015 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.008 -0.729 -7.279 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.769 -1.311 -6.828 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.125 -0.171 -7.992 1.00 0.00 H new ATOM 425 N GLU A 34 -6.014 1.480 -8.008 1.00 0.00 N ATOM 426 CA GLU A 34 -6.547 2.864 -8.117 1.00 0.00 C ATOM 427 C GLU A 34 -6.049 3.719 -6.951 1.00 0.00 C ATOM 428 O GLU A 34 -5.004 3.474 -6.382 1.00 0.00 O ATOM 429 CB GLU A 34 -8.077 2.807 -8.102 1.00 0.00 C ATOM 430 CG GLU A 34 -8.564 2.351 -6.725 1.00 0.00 C ATOM 431 CD GLU A 34 -10.001 2.828 -6.514 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.188 4.021 -6.340 1.00 0.00 O ATOM 433 OE2 GLU A 34 -10.889 1.993 -6.530 1.00 0.00 O ATOM 0 H GLU A 34 -6.724 0.752 -7.937 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.200 3.314 -9.047 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.489 3.788 -8.337 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.432 2.120 -8.870 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.515 1.265 -6.650 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.917 2.754 -5.946 1.00 0.00 H new ATOM 440 N GLN A 35 -6.792 4.732 -6.606 1.00 0.00 N ATOM 441 CA GLN A 35 -6.379 5.633 -5.494 1.00 0.00 C ATOM 442 C GLN A 35 -6.224 4.838 -4.193 1.00 0.00 C ATOM 443 O GLN A 35 -7.167 4.653 -3.449 1.00 0.00 O ATOM 444 CB GLN A 35 -7.444 6.715 -5.301 1.00 0.00 C ATOM 445 CG GLN A 35 -7.131 7.526 -4.042 1.00 0.00 C ATOM 446 CD GLN A 35 -6.953 8.998 -4.416 1.00 0.00 C ATOM 447 OE1 GLN A 35 -7.917 9.689 -4.683 1.00 0.00 O ATOM 448 NE2 GLN A 35 -5.754 9.511 -4.447 1.00 0.00 N ATOM 0 H GLN A 35 -7.677 4.977 -7.051 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.422 6.090 -5.745 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.472 7.371 -6.171 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.430 6.258 -5.215 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.938 7.419 -3.317 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.225 7.148 -3.569 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -4.945 8.931 -4.223 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.625 10.492 -4.695 1.00 0.00 H new ATOM 457 N CYS A 36 -5.036 4.374 -3.911 1.00 0.00 N ATOM 458 CA CYS A 36 -4.807 3.600 -2.653 1.00 0.00 C ATOM 459 C CYS A 36 -5.773 2.410 -2.595 1.00 0.00 C ATOM 460 O CYS A 36 -6.338 2.107 -1.564 1.00 0.00 O ATOM 461 CB CYS A 36 -5.043 4.510 -1.437 1.00 0.00 C ATOM 462 SG CYS A 36 -3.858 5.884 -1.424 1.00 0.00 S ATOM 0 H CYS A 36 -4.211 4.497 -4.498 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.780 3.234 -2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.060 4.901 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.946 3.931 -0.519 1.00 0.00 H new ATOM 467 N LYS A 37 -5.964 1.729 -3.691 1.00 0.00 N ATOM 468 CA LYS A 37 -6.888 0.556 -3.686 1.00 0.00 C ATOM 469 C LYS A 37 -6.602 -0.322 -4.908 1.00 0.00 C ATOM 470 O LYS A 37 -6.292 0.171 -5.971 1.00 0.00 O ATOM 471 CB LYS A 37 -8.338 1.043 -3.727 1.00 0.00 C ATOM 472 CG LYS A 37 -8.811 1.342 -2.302 1.00 0.00 C ATOM 473 CD LYS A 37 -10.261 0.887 -2.141 1.00 0.00 C ATOM 474 CE LYS A 37 -10.541 0.587 -0.668 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.763 1.322 -0.235 1.00 0.00 N ATOM 0 H LYS A 37 -5.523 1.932 -4.588 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.732 -0.026 -2.778 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.416 1.938 -4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.976 0.285 -4.183 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.175 0.828 -1.581 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.728 2.409 -2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.938 1.662 -2.500 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.444 -0.002 -2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.678 -0.485 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.689 0.885 -0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.954 1.118 0.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.615 2.344 -0.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.574 1.017 -0.811 1.00 0.00 H new ATOM 489 N PHE A 38 -6.706 -1.618 -4.768 1.00 0.00 N ATOM 490 CA PHE A 38 -6.437 -2.514 -5.933 1.00 0.00 C ATOM 491 C PHE A 38 -7.575 -2.398 -6.945 1.00 0.00 C ATOM 492 O PHE A 38 -8.715 -2.690 -6.641 1.00 0.00 O ATOM 493 CB PHE A 38 -6.354 -3.970 -5.464 1.00 0.00 C ATOM 494 CG PHE A 38 -4.922 -4.335 -5.140 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.964 -3.335 -4.936 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.553 -5.684 -5.048 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.641 -3.683 -4.637 1.00 0.00 C ATOM 498 CE2 PHE A 38 -3.231 -6.030 -4.750 1.00 0.00 C ATOM 499 CZ PHE A 38 -2.274 -5.031 -4.544 1.00 0.00 C ATOM 0 H PHE A 38 -6.964 -2.093 -3.903 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.494 -2.216 -6.391 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.981 -4.112 -4.584 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.739 -4.632 -6.240 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.245 -2.295 -5.009 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.290 -6.457 -5.207 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.903 -2.911 -4.478 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.949 -7.070 -4.679 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.253 -5.299 -4.314 1.00 0.00 H new ATOM 509 N SER A 39 -7.286 -2.000 -8.155 1.00 0.00 N ATOM 510 CA SER A 39 -8.376 -1.907 -9.165 1.00 0.00 C ATOM 511 C SER A 39 -8.998 -3.297 -9.308 1.00 0.00 C ATOM 512 O SER A 39 -8.698 -4.193 -8.543 1.00 0.00 O ATOM 513 CB SER A 39 -7.817 -1.454 -10.513 1.00 0.00 C ATOM 514 OG SER A 39 -6.434 -1.162 -10.384 1.00 0.00 O ATOM 0 H SER A 39 -6.356 -1.739 -8.483 1.00 0.00 H new ATOM 0 HA SER A 39 -9.121 -1.179 -8.844 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.966 -2.234 -11.260 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.354 -0.572 -10.862 1.00 0.00 H new ATOM 0 HG SER A 39 -6.103 -0.770 -11.219 1.00 0.00 H new ATOM 520 N ARG A 40 -9.859 -3.500 -10.263 1.00 0.00 N ATOM 521 CA ARG A 40 -10.473 -4.842 -10.411 1.00 0.00 C ATOM 522 C ARG A 40 -9.785 -5.625 -11.531 1.00 0.00 C ATOM 523 O ARG A 40 -9.493 -5.102 -12.588 1.00 0.00 O ATOM 524 CB ARG A 40 -11.958 -4.702 -10.730 1.00 0.00 C ATOM 525 CG ARG A 40 -12.779 -5.450 -9.679 1.00 0.00 C ATOM 526 CD ARG A 40 -14.265 -5.157 -9.889 1.00 0.00 C ATOM 527 NE ARG A 40 -15.003 -6.438 -10.075 1.00 0.00 N ATOM 528 CZ ARG A 40 -16.253 -6.420 -10.451 1.00 0.00 C ATOM 529 NH1 ARG A 40 -16.634 -5.621 -11.409 1.00 0.00 N ATOM 530 NH2 ARG A 40 -17.120 -7.201 -9.867 1.00 0.00 N ATOM 0 H ARG A 40 -10.161 -2.800 -10.941 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.350 -5.383 -9.473 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.240 -3.649 -10.745 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.167 -5.102 -11.722 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.595 -6.522 -9.753 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.475 -5.143 -8.678 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -14.665 -4.616 -9.031 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.401 -4.517 -10.761 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.532 -7.328 -9.909 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -15.955 -5.011 -11.864 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -17.611 -5.607 -11.703 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.821 -7.825 -9.117 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -18.097 -7.188 -10.160 1.00 0.00 H new ATOM 544 N ALA A 41 -9.527 -6.880 -11.293 1.00 0.00 N ATOM 545 CA ALA A 41 -8.860 -7.738 -12.311 1.00 0.00 C ATOM 546 C ALA A 41 -9.493 -7.519 -13.691 1.00 0.00 C ATOM 547 O ALA A 41 -10.457 -6.794 -13.832 1.00 0.00 O ATOM 548 CB ALA A 41 -9.019 -9.205 -11.914 1.00 0.00 C ATOM 0 H ALA A 41 -9.754 -7.356 -10.420 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.804 -7.474 -12.359 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.532 -9.838 -12.656 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.560 -9.370 -10.939 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.079 -9.455 -11.863 1.00 0.00 H new ATOM 554 N GLY A 42 -8.964 -8.146 -14.716 1.00 0.00 N ATOM 555 CA GLY A 42 -9.548 -7.968 -16.068 1.00 0.00 C ATOM 556 C GLY A 42 -9.463 -6.496 -16.458 1.00 0.00 C ATOM 557 O GLY A 42 -10.247 -6.007 -17.246 1.00 0.00 O ATOM 0 H GLY A 42 -8.157 -8.768 -14.667 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.012 -8.581 -16.793 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.586 -8.300 -16.076 1.00 0.00 H new ATOM 561 N LYS A 43 -8.514 -5.778 -15.917 1.00 0.00 N ATOM 562 CA LYS A 43 -8.398 -4.339 -16.274 1.00 0.00 C ATOM 563 C LYS A 43 -7.244 -4.160 -17.272 1.00 0.00 C ATOM 564 O LYS A 43 -6.115 -4.491 -16.996 1.00 0.00 O ATOM 565 CB LYS A 43 -8.188 -3.506 -14.990 1.00 0.00 C ATOM 566 CG LYS A 43 -6.910 -2.659 -15.070 1.00 0.00 C ATOM 567 CD LYS A 43 -6.845 -1.724 -13.862 1.00 0.00 C ATOM 568 CE LYS A 43 -8.103 -0.855 -13.825 1.00 0.00 C ATOM 569 NZ LYS A 43 -7.724 0.561 -13.561 1.00 0.00 N ATOM 0 H LYS A 43 -7.823 -6.123 -15.251 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.313 -3.986 -16.751 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.048 -2.855 -14.833 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -8.131 -4.172 -14.129 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.033 -3.305 -15.091 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.901 -2.080 -15.993 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.763 -2.304 -12.943 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.957 -1.095 -13.922 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.636 -0.929 -14.773 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.781 -1.211 -13.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.580 1.151 -13.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.233 0.624 -12.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -7.093 0.898 -14.316 1.00 0.00 H new ATOM 583 N ILE A 44 -7.516 -3.650 -18.436 1.00 0.00 N ATOM 584 CA ILE A 44 -6.421 -3.493 -19.431 1.00 0.00 C ATOM 585 C ILE A 44 -5.559 -2.271 -19.082 1.00 0.00 C ATOM 586 O ILE A 44 -6.001 -1.141 -19.148 1.00 0.00 O ATOM 587 CB ILE A 44 -7.034 -3.365 -20.836 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.857 -4.694 -21.576 1.00 0.00 C ATOM 589 CG2 ILE A 44 -6.354 -2.253 -21.643 1.00 0.00 C ATOM 590 CD1 ILE A 44 -5.365 -4.996 -21.728 1.00 0.00 C ATOM 0 H ILE A 44 -8.438 -3.338 -18.741 1.00 0.00 H new ATOM 0 HA ILE A 44 -5.772 -4.369 -19.411 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.090 -3.116 -20.730 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -7.348 -5.497 -21.026 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -7.331 -4.643 -22.556 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.811 -2.189 -22.631 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.475 -1.302 -21.125 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.292 -2.477 -21.748 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.237 -5.942 -22.255 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.888 -4.197 -22.296 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.905 -5.065 -20.742 1.00 0.00 H new ATOM 602 N CYS A 45 -4.322 -2.505 -18.730 1.00 0.00 N ATOM 603 CA CYS A 45 -3.403 -1.382 -18.395 1.00 0.00 C ATOM 604 C CYS A 45 -2.905 -0.777 -19.714 1.00 0.00 C ATOM 605 O CYS A 45 -2.581 0.391 -19.800 1.00 0.00 O ATOM 606 CB CYS A 45 -2.239 -1.939 -17.539 1.00 0.00 C ATOM 607 SG CYS A 45 -0.620 -1.732 -18.352 1.00 0.00 S ATOM 0 H CYS A 45 -3.908 -3.434 -18.660 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.901 -0.602 -17.819 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.226 -1.432 -16.574 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.411 -2.997 -17.341 1.00 0.00 H new ATOM 612 N ARG A 46 -2.849 -1.583 -20.741 1.00 0.00 N ATOM 613 CA ARG A 46 -2.382 -1.095 -22.070 1.00 0.00 C ATOM 614 C ARG A 46 -2.829 -2.086 -23.143 1.00 0.00 C ATOM 615 O ARG A 46 -2.429 -3.233 -23.153 1.00 0.00 O ATOM 616 CB ARG A 46 -0.855 -0.993 -22.070 1.00 0.00 C ATOM 617 CG ARG A 46 -0.437 0.476 -21.961 1.00 0.00 C ATOM 618 CD ARG A 46 0.524 0.648 -20.783 1.00 0.00 C ATOM 619 NE ARG A 46 0.544 2.078 -20.362 1.00 0.00 N ATOM 620 CZ ARG A 46 1.144 2.969 -21.103 1.00 0.00 C ATOM 621 NH1 ARG A 46 2.407 3.232 -20.913 1.00 0.00 N ATOM 622 NH2 ARG A 46 0.479 3.600 -22.033 1.00 0.00 N ATOM 0 H ARG A 46 -3.110 -2.569 -20.714 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.806 -0.112 -22.274 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.443 -1.561 -21.236 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.452 -1.429 -22.984 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.043 0.798 -22.885 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.316 1.106 -21.822 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.212 0.017 -19.951 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.526 0.328 -21.068 1.00 0.00 H new ATOM 0 HE ARG A 46 0.088 2.360 -19.494 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.926 2.741 -20.185 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.876 3.928 -21.492 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -0.510 3.396 -22.180 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.948 4.296 -22.612 1.00 0.00 H new ATOM 636 N ILE A 47 -3.668 -1.650 -24.035 1.00 0.00 N ATOM 637 CA ILE A 47 -4.165 -2.557 -25.104 1.00 0.00 C ATOM 638 C ILE A 47 -3.038 -2.886 -26.085 1.00 0.00 C ATOM 639 O ILE A 47 -1.951 -2.346 -26.005 1.00 0.00 O ATOM 640 CB ILE A 47 -5.305 -1.861 -25.847 1.00 0.00 C ATOM 641 CG1 ILE A 47 -6.077 -2.887 -26.670 1.00 0.00 C ATOM 642 CG2 ILE A 47 -4.738 -0.786 -26.776 1.00 0.00 C ATOM 643 CD1 ILE A 47 -7.547 -2.486 -26.710 1.00 0.00 C ATOM 0 H ILE A 47 -4.034 -0.699 -24.071 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.520 -3.486 -24.658 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.974 -1.395 -25.123 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.673 -2.939 -27.681 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.969 -3.879 -26.232 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -5.555 -0.293 -27.303 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -4.189 -0.050 -26.189 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.066 -1.248 -27.499 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -8.107 -3.214 -27.297 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.944 -2.455 -25.695 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.643 -1.501 -27.167 1.00 0.00 H new ATOM 655 N ALA A 48 -3.295 -3.766 -27.015 1.00 0.00 N ATOM 656 CA ALA A 48 -2.253 -4.131 -28.008 1.00 0.00 C ATOM 657 C ALA A 48 -2.909 -4.719 -29.260 1.00 0.00 C ATOM 658 O ALA A 48 -3.520 -5.768 -29.217 1.00 0.00 O ATOM 659 CB ALA A 48 -1.306 -5.160 -27.400 1.00 0.00 C ATOM 0 H ALA A 48 -4.187 -4.248 -27.127 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.693 -3.237 -28.282 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.542 -5.427 -28.130 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.831 -4.738 -26.514 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.868 -6.051 -27.121 1.00 0.00 H new ATOM 665 N LYS A 49 -2.779 -4.056 -30.379 1.00 0.00 N ATOM 666 CA LYS A 49 -3.385 -4.586 -31.632 1.00 0.00 C ATOM 667 C LYS A 49 -2.324 -4.653 -32.736 1.00 0.00 C ATOM 668 O LYS A 49 -2.535 -5.224 -33.786 1.00 0.00 O ATOM 669 CB LYS A 49 -4.532 -3.698 -32.076 1.00 0.00 C ATOM 670 CG LYS A 49 -3.995 -2.323 -32.477 1.00 0.00 C ATOM 671 CD LYS A 49 -4.453 -1.989 -33.897 1.00 0.00 C ATOM 672 CE LYS A 49 -3.398 -2.463 -34.898 1.00 0.00 C ATOM 673 NZ LYS A 49 -2.892 -1.298 -35.677 1.00 0.00 N ATOM 0 H LYS A 49 -2.280 -3.172 -30.478 1.00 0.00 H new ATOM 0 HA LYS A 49 -3.768 -5.588 -31.440 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.053 -4.155 -32.917 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -5.258 -3.594 -31.269 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.352 -1.564 -31.781 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.906 -2.317 -32.424 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.409 -2.470 -34.105 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.608 -0.915 -33.997 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.575 -2.948 -34.373 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.828 -3.205 -35.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.175 -1.621 -36.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.681 -0.854 -36.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.467 -0.605 -35.028 1.00 0.00 H new ATOM 687 N GLY A 50 -1.176 -4.101 -32.485 1.00 0.00 N ATOM 688 CA GLY A 50 -0.062 -4.159 -33.463 1.00 0.00 C ATOM 689 C GLY A 50 1.042 -4.904 -32.733 1.00 0.00 C ATOM 690 O GLY A 50 1.103 -6.112 -32.748 1.00 0.00 O ATOM 0 H GLY A 50 -0.958 -3.601 -31.623 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.359 -4.680 -34.373 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.260 -3.160 -33.758 1.00 0.00 H new ATOM 694 N ASP A 51 1.847 -4.197 -32.004 1.00 0.00 N ATOM 695 CA ASP A 51 2.862 -4.870 -31.170 1.00 0.00 C ATOM 696 C ASP A 51 2.055 -5.669 -30.170 1.00 0.00 C ATOM 697 O ASP A 51 0.842 -5.597 -30.198 1.00 0.00 O ATOM 698 CB ASP A 51 3.665 -3.834 -30.411 1.00 0.00 C ATOM 699 CG ASP A 51 5.076 -3.734 -30.994 1.00 0.00 C ATOM 700 OD1 ASP A 51 5.761 -4.743 -31.012 1.00 0.00 O ATOM 701 OD2 ASP A 51 5.447 -2.650 -31.413 1.00 0.00 O ATOM 0 H ASP A 51 1.844 -3.178 -31.951 1.00 0.00 H new ATOM 0 HA ASP A 51 3.547 -5.477 -31.762 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.170 -2.865 -30.468 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.717 -4.104 -29.356 1.00 0.00 H new ATOM 706 N TRP A 52 2.638 -6.411 -29.275 1.00 0.00 N ATOM 707 CA TRP A 52 1.740 -7.128 -28.351 1.00 0.00 C ATOM 708 C TRP A 52 2.333 -7.356 -26.972 1.00 0.00 C ATOM 709 O TRP A 52 3.502 -7.630 -26.789 1.00 0.00 O ATOM 710 CB TRP A 52 1.291 -8.414 -29.004 1.00 0.00 C ATOM 711 CG TRP A 52 0.217 -8.028 -29.960 1.00 0.00 C ATOM 712 CD1 TRP A 52 -0.939 -7.418 -29.615 1.00 0.00 C ATOM 713 CD2 TRP A 52 0.206 -8.115 -31.405 1.00 0.00 C ATOM 714 NE1 TRP A 52 -1.691 -7.211 -30.743 1.00 0.00 N ATOM 715 CE2 TRP A 52 -1.028 -7.612 -31.872 1.00 0.00 C ATOM 716 CE3 TRP A 52 1.122 -8.600 -32.344 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -1.346 -7.589 -33.215 1.00 0.00 C ATOM 718 CZ3 TRP A 52 0.811 -8.567 -33.713 1.00 0.00 C ATOM 719 CH2 TRP A 52 -0.426 -8.063 -34.149 1.00 0.00 C ATOM 0 H TRP A 52 3.641 -6.546 -29.149 1.00 0.00 H new ATOM 0 HA TRP A 52 0.874 -6.493 -28.165 1.00 0.00 H new ATOM 0 HB2 TRP A 52 2.119 -8.900 -29.521 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.919 -9.121 -28.262 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.225 -7.138 -28.612 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.628 -6.808 -30.741 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.070 -9.000 -32.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.302 -7.206 -33.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.527 -8.931 -34.435 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -0.663 -8.043 -35.203 1.00 0.00 H new ATOM 730 N ASN A 53 1.478 -7.203 -26.004 1.00 0.00 N ATOM 731 CA ASN A 53 1.847 -7.352 -24.582 1.00 0.00 C ATOM 732 C ASN A 53 0.733 -6.684 -23.776 1.00 0.00 C ATOM 733 O ASN A 53 0.979 -5.894 -22.885 1.00 0.00 O ATOM 734 CB ASN A 53 3.181 -6.649 -24.311 1.00 0.00 C ATOM 735 CG ASN A 53 3.296 -5.409 -25.199 1.00 0.00 C ATOM 736 OD1 ASN A 53 4.233 -5.280 -25.962 1.00 0.00 O ATOM 737 ND2 ASN A 53 2.376 -4.485 -25.134 1.00 0.00 N ATOM 0 H ASN A 53 0.496 -6.970 -26.154 1.00 0.00 H new ATOM 0 HA ASN A 53 1.961 -8.401 -24.309 1.00 0.00 H new ATOM 0 HB2 ASN A 53 3.247 -6.364 -23.261 1.00 0.00 H new ATOM 0 HB3 ASN A 53 4.009 -7.329 -24.510 1.00 0.00 H new ATOM 0 HD21 ASN A 53 2.444 -3.655 -25.723 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.589 -4.593 -24.494 1.00 0.00 H new ATOM 744 N ASP A 54 -0.503 -6.979 -24.108 1.00 0.00 N ATOM 745 CA ASP A 54 -1.643 -6.343 -23.388 1.00 0.00 C ATOM 746 C ASP A 54 -1.517 -6.642 -21.900 1.00 0.00 C ATOM 747 O ASP A 54 -1.122 -7.717 -21.504 1.00 0.00 O ATOM 748 CB ASP A 54 -2.970 -6.902 -23.890 1.00 0.00 C ATOM 749 CG ASP A 54 -2.969 -6.964 -25.417 1.00 0.00 C ATOM 750 OD1 ASP A 54 -2.426 -7.915 -25.953 1.00 0.00 O ATOM 751 OD2 ASP A 54 -3.516 -6.059 -26.025 1.00 0.00 O ATOM 0 H ASP A 54 -0.767 -7.632 -24.846 1.00 0.00 H new ATOM 0 HA ASP A 54 -1.618 -5.268 -23.567 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -3.133 -7.898 -23.478 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -3.792 -6.275 -23.544 1.00 0.00 H new ATOM 756 N ASP A 55 -1.839 -5.698 -21.071 1.00 0.00 N ATOM 757 CA ASP A 55 -1.717 -5.934 -19.609 1.00 0.00 C ATOM 758 C ASP A 55 -3.103 -6.062 -18.979 1.00 0.00 C ATOM 759 O ASP A 55 -4.041 -5.415 -19.391 1.00 0.00 O ATOM 760 CB ASP A 55 -0.982 -4.762 -18.971 1.00 0.00 C ATOM 761 CG ASP A 55 -0.003 -4.144 -19.975 1.00 0.00 C ATOM 762 OD1 ASP A 55 -0.457 -3.687 -21.012 1.00 0.00 O ATOM 763 OD2 ASP A 55 1.183 -4.136 -19.692 1.00 0.00 O ATOM 0 H ASP A 55 -2.181 -4.775 -21.339 1.00 0.00 H new ATOM 0 HA ASP A 55 -1.163 -6.858 -19.442 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.699 -4.010 -18.640 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -0.443 -5.099 -18.086 1.00 0.00 H new ATOM 768 N ARG A 56 -3.234 -6.882 -17.971 1.00 0.00 N ATOM 769 CA ARG A 56 -4.554 -7.036 -17.300 1.00 0.00 C ATOM 770 C ARG A 56 -4.346 -7.018 -15.788 1.00 0.00 C ATOM 771 O ARG A 56 -3.498 -7.709 -15.260 1.00 0.00 O ATOM 772 CB ARG A 56 -5.203 -8.367 -17.692 1.00 0.00 C ATOM 773 CG ARG A 56 -6.685 -8.339 -17.318 1.00 0.00 C ATOM 774 CD ARG A 56 -7.532 -8.436 -18.591 1.00 0.00 C ATOM 775 NE ARG A 56 -7.954 -9.849 -18.800 1.00 0.00 N ATOM 776 CZ ARG A 56 -8.290 -10.259 -19.992 1.00 0.00 C ATOM 777 NH1 ARG A 56 -9.265 -9.672 -20.631 1.00 0.00 N ATOM 778 NH2 ARG A 56 -7.652 -11.254 -20.545 1.00 0.00 N ATOM 0 H ARG A 56 -2.482 -7.452 -17.584 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.205 -6.218 -17.608 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -5.090 -8.538 -18.763 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.704 -9.192 -17.183 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.918 -9.167 -16.649 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.919 -7.420 -16.781 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -8.408 -7.792 -18.508 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.959 -8.086 -19.449 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.980 -10.496 -18.012 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -9.763 -8.894 -20.198 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.529 -9.991 -21.563 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.890 -11.712 -20.045 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.916 -11.574 -21.477 1.00 0.00 H new ATOM 792 N CYS A 57 -5.126 -6.254 -15.083 1.00 0.00 N ATOM 793 CA CYS A 57 -4.989 -6.216 -13.611 1.00 0.00 C ATOM 794 C CYS A 57 -5.638 -7.478 -13.079 1.00 0.00 C ATOM 795 O CYS A 57 -6.495 -8.044 -13.726 1.00 0.00 O ATOM 796 CB CYS A 57 -5.702 -4.959 -13.073 1.00 0.00 C ATOM 797 SG CYS A 57 -6.584 -5.277 -11.513 1.00 0.00 S ATOM 0 H CYS A 57 -5.855 -5.653 -15.467 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.946 -6.170 -13.298 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.969 -4.167 -12.918 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -6.409 -4.598 -13.820 1.00 0.00 H new ATOM 802 N THR A 58 -5.252 -7.906 -11.911 1.00 0.00 N ATOM 803 CA THR A 58 -5.863 -9.123 -11.320 1.00 0.00 C ATOM 804 C THR A 58 -6.712 -8.696 -10.124 1.00 0.00 C ATOM 805 O THR A 58 -6.874 -7.521 -9.860 1.00 0.00 O ATOM 806 CB THR A 58 -4.762 -10.081 -10.858 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.024 -9.480 -9.802 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.826 -10.389 -12.028 1.00 0.00 C ATOM 0 H THR A 58 -4.535 -7.461 -11.338 1.00 0.00 H new ATOM 0 HA THR A 58 -6.482 -9.632 -12.059 1.00 0.00 H new ATOM 0 HB THR A 58 -5.213 -11.008 -10.504 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.682 -10.177 -9.204 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.043 -11.071 -11.697 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.393 -10.852 -12.836 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.374 -9.464 -12.386 1.00 0.00 H new ATOM 816 N GLY A 59 -7.251 -9.626 -9.395 1.00 0.00 N ATOM 817 CA GLY A 59 -8.081 -9.245 -8.220 1.00 0.00 C ATOM 818 C GLY A 59 -7.189 -9.184 -6.977 1.00 0.00 C ATOM 819 O GLY A 59 -7.665 -9.152 -5.859 1.00 0.00 O ATOM 0 H GLY A 59 -7.155 -10.628 -9.558 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.554 -8.278 -8.391 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.881 -9.970 -8.074 1.00 0.00 H new ATOM 823 N GLN A 60 -5.896 -9.162 -7.168 1.00 0.00 N ATOM 824 CA GLN A 60 -4.965 -9.099 -6.006 1.00 0.00 C ATOM 825 C GLN A 60 -3.611 -8.554 -6.470 1.00 0.00 C ATOM 826 O GLN A 60 -2.591 -8.793 -5.854 1.00 0.00 O ATOM 827 CB GLN A 60 -4.779 -10.501 -5.420 1.00 0.00 C ATOM 828 CG GLN A 60 -6.062 -10.927 -4.700 1.00 0.00 C ATOM 829 CD GLN A 60 -5.714 -11.860 -3.540 1.00 0.00 C ATOM 830 OE1 GLN A 60 -6.206 -11.692 -2.442 1.00 0.00 O ATOM 831 NE2 GLN A 60 -4.881 -12.846 -3.736 1.00 0.00 N ATOM 0 H GLN A 60 -5.445 -9.185 -8.082 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.381 -8.442 -5.242 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.542 -11.210 -6.213 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.940 -10.508 -4.725 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.591 -10.049 -4.328 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.732 -11.431 -5.397 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.467 -12.988 -4.657 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.644 -13.474 -2.968 1.00 0.00 H new ATOM 840 N SER A 61 -3.594 -7.825 -7.554 1.00 0.00 N ATOM 841 CA SER A 61 -2.307 -7.264 -8.059 1.00 0.00 C ATOM 842 C SER A 61 -2.388 -5.736 -8.075 1.00 0.00 C ATOM 843 O SER A 61 -3.442 -5.160 -7.890 1.00 0.00 O ATOM 844 CB SER A 61 -2.052 -7.773 -9.478 1.00 0.00 C ATOM 845 OG SER A 61 -0.879 -7.159 -9.994 1.00 0.00 O ATOM 0 H SER A 61 -4.416 -7.594 -8.112 1.00 0.00 H new ATOM 0 HA SER A 61 -1.493 -7.579 -7.406 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.937 -8.857 -9.473 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.906 -7.547 -10.117 1.00 0.00 H new ATOM 0 HG SER A 61 -0.712 -7.485 -10.903 1.00 0.00 H new ATOM 851 N ALA A 62 -1.284 -5.072 -8.289 1.00 0.00 N ATOM 852 CA ALA A 62 -1.309 -3.580 -8.308 1.00 0.00 C ATOM 853 C ALA A 62 -0.639 -3.051 -9.578 1.00 0.00 C ATOM 854 O ALA A 62 -0.864 -1.926 -9.980 1.00 0.00 O ATOM 855 CB ALA A 62 -0.560 -3.042 -7.094 1.00 0.00 C ATOM 0 H ALA A 62 -0.370 -5.495 -8.451 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.347 -3.249 -8.285 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.579 -1.952 -7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.038 -3.401 -6.183 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.473 -3.388 -7.122 1.00 0.00 H new ATOM 861 N ASP A 63 0.186 -3.838 -10.211 1.00 0.00 N ATOM 862 CA ASP A 63 0.858 -3.353 -11.447 1.00 0.00 C ATOM 863 C ASP A 63 0.183 -3.952 -12.673 1.00 0.00 C ATOM 864 O ASP A 63 -0.940 -4.413 -12.616 1.00 0.00 O ATOM 865 CB ASP A 63 2.321 -3.760 -11.444 1.00 0.00 C ATOM 866 CG ASP A 63 2.941 -3.463 -10.079 1.00 0.00 C ATOM 867 OD1 ASP A 63 3.179 -2.300 -9.798 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.171 -4.405 -9.338 1.00 0.00 O ATOM 0 H ASP A 63 0.422 -4.789 -9.928 1.00 0.00 H new ATOM 0 HA ASP A 63 0.783 -2.266 -11.477 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.412 -4.822 -11.671 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.859 -3.220 -12.223 1.00 0.00 H new ATOM 873 N CYS A 64 0.855 -3.936 -13.789 1.00 0.00 N ATOM 874 CA CYS A 64 0.242 -4.491 -15.021 1.00 0.00 C ATOM 875 C CYS A 64 1.274 -5.295 -15.826 1.00 0.00 C ATOM 876 O CYS A 64 2.318 -4.786 -16.185 1.00 0.00 O ATOM 877 CB CYS A 64 -0.348 -3.323 -15.822 1.00 0.00 C ATOM 878 SG CYS A 64 0.621 -2.925 -17.300 1.00 0.00 S ATOM 0 H CYS A 64 1.798 -3.564 -13.899 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.558 -5.190 -14.775 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.368 -3.569 -16.117 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.405 -2.442 -15.183 1.00 0.00 H new ATOM 883 N PRO A 65 0.939 -6.540 -16.073 1.00 0.00 N ATOM 884 CA PRO A 65 1.799 -7.471 -16.820 1.00 0.00 C ATOM 885 C PRO A 65 1.600 -7.300 -18.334 1.00 0.00 C ATOM 886 O PRO A 65 1.146 -6.276 -18.798 1.00 0.00 O ATOM 887 CB PRO A 65 1.290 -8.840 -16.368 1.00 0.00 C ATOM 888 CG PRO A 65 -0.156 -8.642 -15.864 1.00 0.00 C ATOM 889 CD PRO A 65 -0.334 -7.141 -15.618 1.00 0.00 C ATOM 0 HA PRO A 65 2.862 -7.317 -16.635 1.00 0.00 H new ATOM 0 HB2 PRO A 65 1.317 -9.552 -17.193 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.922 -9.244 -15.577 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -0.875 -9.002 -16.600 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -0.328 -9.207 -14.948 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -1.182 -6.745 -16.176 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.519 -6.930 -14.565 1.00 0.00 H new ATOM 897 N ARG A 66 1.928 -8.305 -19.107 1.00 0.00 N ATOM 898 CA ARG A 66 1.746 -8.206 -20.585 1.00 0.00 C ATOM 899 C ARG A 66 1.666 -9.609 -21.190 1.00 0.00 C ATOM 900 O ARG A 66 2.427 -10.492 -20.846 1.00 0.00 O ATOM 901 CB ARG A 66 2.918 -7.451 -21.222 1.00 0.00 C ATOM 902 CG ARG A 66 4.152 -7.544 -20.323 1.00 0.00 C ATOM 903 CD ARG A 66 5.220 -6.570 -20.825 1.00 0.00 C ATOM 904 NE ARG A 66 6.483 -7.313 -21.097 1.00 0.00 N ATOM 905 CZ ARG A 66 7.368 -6.815 -21.917 1.00 0.00 C ATOM 906 NH1 ARG A 66 7.797 -5.595 -21.750 1.00 0.00 N ATOM 907 NH2 ARG A 66 7.823 -7.538 -22.904 1.00 0.00 N ATOM 0 H ARG A 66 2.314 -9.190 -18.777 1.00 0.00 H new ATOM 0 HA ARG A 66 0.822 -7.663 -20.784 1.00 0.00 H new ATOM 0 HB2 ARG A 66 3.141 -7.870 -22.203 1.00 0.00 H new ATOM 0 HB3 ARG A 66 2.648 -6.406 -21.375 1.00 0.00 H new ATOM 0 HG2 ARG A 66 3.884 -7.308 -19.293 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.542 -8.562 -20.326 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.876 -6.072 -21.732 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.396 -5.792 -20.082 1.00 0.00 H new ATOM 0 HE ARG A 66 6.656 -8.210 -20.643 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.441 -5.030 -20.979 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.489 -5.205 -22.391 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.487 -8.492 -23.034 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.515 -7.149 -23.545 1.00 0.00 H new ATOM 921 N TYR A 67 0.750 -9.822 -22.098 1.00 0.00 N ATOM 922 CA TYR A 67 0.621 -11.162 -22.731 1.00 0.00 C ATOM 923 C TYR A 67 -0.543 -11.152 -23.726 1.00 0.00 C ATOM 924 O TYR A 67 -1.671 -11.440 -23.374 1.00 0.00 O ATOM 925 CB TYR A 67 0.367 -12.210 -21.654 1.00 0.00 C ATOM 926 CG TYR A 67 1.655 -12.937 -21.347 1.00 0.00 C ATOM 927 CD1 TYR A 67 2.420 -13.477 -22.387 1.00 0.00 C ATOM 928 CD2 TYR A 67 2.085 -13.068 -20.020 1.00 0.00 C ATOM 929 CE1 TYR A 67 3.615 -14.148 -22.101 1.00 0.00 C ATOM 930 CE2 TYR A 67 3.279 -13.740 -19.735 1.00 0.00 C ATOM 931 CZ TYR A 67 4.044 -14.281 -20.775 1.00 0.00 C ATOM 932 OH TYR A 67 5.222 -14.943 -20.494 1.00 0.00 O ATOM 0 H TYR A 67 0.085 -9.122 -22.427 1.00 0.00 H new ATOM 0 HA TYR A 67 1.543 -11.403 -23.260 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -0.019 -11.734 -20.752 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.391 -12.917 -21.991 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.089 -13.376 -23.410 1.00 0.00 H new ATOM 0 HD2 TYR A 67 1.495 -12.651 -19.217 1.00 0.00 H new ATOM 0 HE1 TYR A 67 4.206 -14.563 -22.904 1.00 0.00 H new ATOM 0 HE2 TYR A 67 3.610 -13.841 -18.712 1.00 0.00 H new ATOM 0 HH TYR A 67 5.374 -14.944 -19.526 1.00 0.00 H new ATOM 942 N HIS A 68 -0.287 -10.831 -24.966 1.00 0.00 N ATOM 943 CA HIS A 68 -1.394 -10.813 -25.969 1.00 0.00 C ATOM 944 C HIS A 68 -1.697 -12.245 -26.413 1.00 0.00 C ATOM 945 O HIS A 68 -1.628 -12.502 -27.604 1.00 0.00 O ATOM 946 CB HIS A 68 -0.984 -9.990 -27.193 1.00 0.00 C ATOM 947 CG HIS A 68 -2.153 -9.875 -28.131 1.00 0.00 C ATOM 948 ND1 HIS A 68 -2.060 -10.209 -29.473 1.00 0.00 N ATOM 949 CD2 HIS A 68 -3.449 -9.467 -27.935 1.00 0.00 C ATOM 950 CE1 HIS A 68 -3.267 -9.996 -30.028 1.00 0.00 C ATOM 951 NE2 HIS A 68 -4.151 -9.545 -29.134 1.00 0.00 N ATOM 952 OXT HIS A 68 -1.993 -13.061 -25.555 1.00 0.00 O ATOM 0 H HIS A 68 0.634 -10.582 -25.327 1.00 0.00 H new ATOM 0 HA HIS A 68 -2.277 -10.366 -25.513 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -0.652 -8.999 -26.884 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -0.143 -10.464 -27.699 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -3.861 -9.136 -26.993 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -3.494 -10.169 -31.070 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -5.130 -9.309 -29.295 1.00 0.00 H new