USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot 21:sc= -8.5! USER MOD Set 1.2: A 39 CYS SG : rot 166:sc= -0.0631 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -8.78! C(o=-22!,f=-21!) USER MOD Set 1.4: A 56 HIS : no HD1:sc= -4.37! C(o=-22!,f=-21!) USER MOD Set 2.1: A 22 LYS NZ :NH3+ -164:sc= 0.11 (180deg=-0.519) USER MOD Set 2.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 140:sc= -1.18 (180deg=-3.59!) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0894) USER MOD Single : A 31 THR OG1 : rot 147:sc= -3.42! USER MOD Single : A 40 THR OG1 : rot 80:sc= -0.979 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.184 X(o=-0.18,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -8.21! K(o=-8.2!,f=-4.4) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00701 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.491 6.759 6.669 1.00 0.00 N ATOM 93 CA ILE A 20 -5.031 6.467 6.760 1.00 0.00 C ATOM 94 C ILE A 20 -4.422 6.494 5.361 1.00 0.00 C ATOM 95 O ILE A 20 -3.515 7.249 5.077 1.00 0.00 O ATOM 96 CB ILE A 20 -4.825 5.079 7.374 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.807 4.880 8.531 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.392 4.960 7.898 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.810 6.128 9.416 1.00 0.00 C ATOM 0 HA ILE A 20 -4.548 7.218 7.385 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.000 4.318 6.614 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.809 4.693 8.144 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.523 4.006 9.117 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.245 3.972 8.335 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.691 5.101 7.075 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.218 5.722 8.657 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.509 5.988 10.240 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.809 6.295 9.813 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.114 6.992 8.825 1.00 0.00 H new ATOM 111 N ASP A 21 -4.922 5.669 4.489 1.00 0.00 N ATOM 112 CA ASP A 21 -4.385 5.632 3.100 1.00 0.00 C ATOM 113 C ASP A 21 -4.771 6.919 2.366 1.00 0.00 C ATOM 114 O ASP A 21 -4.359 7.154 1.247 1.00 0.00 O ATOM 115 CB ASP A 21 -4.972 4.428 2.360 1.00 0.00 C ATOM 116 CG ASP A 21 -3.971 3.271 2.393 1.00 0.00 C ATOM 117 OD1 ASP A 21 -3.367 3.066 3.433 1.00 0.00 O ATOM 118 OD2 ASP A 21 -3.827 2.610 1.378 1.00 0.00 O ATOM 0 H ASP A 21 -5.682 5.015 4.677 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.299 5.546 3.133 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.910 4.124 2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.199 4.697 1.328 1.00 0.00 H new ATOM 123 N LYS A 22 -5.561 7.755 2.985 1.00 0.00 N ATOM 124 CA LYS A 22 -5.971 9.022 2.319 1.00 0.00 C ATOM 125 C LYS A 22 -4.755 9.933 2.147 1.00 0.00 C ATOM 126 O LYS A 22 -4.756 10.832 1.331 1.00 0.00 O ATOM 127 CB LYS A 22 -7.021 9.733 3.176 1.00 0.00 C ATOM 128 CG LYS A 22 -7.535 10.966 2.430 1.00 0.00 C ATOM 129 CD LYS A 22 -8.354 11.837 3.385 1.00 0.00 C ATOM 130 CE LYS A 22 -9.112 12.898 2.584 1.00 0.00 C ATOM 131 NZ LYS A 22 -8.249 13.394 1.476 1.00 0.00 N ATOM 0 H LYS A 22 -5.939 7.614 3.922 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.392 8.793 1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.847 9.056 3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.588 10.027 4.132 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.697 11.537 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.149 10.661 1.582 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.055 11.220 3.946 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.697 12.315 4.112 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.033 12.476 2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.398 13.725 3.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.638 14.284 1.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.286 13.559 1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.219 12.685 0.715 1.00 0.00 H new ATOM 145 N TYR A 23 -3.716 9.717 2.910 1.00 0.00 N ATOM 146 CA TYR A 23 -2.513 10.584 2.777 1.00 0.00 C ATOM 147 C TYR A 23 -1.246 9.729 2.826 1.00 0.00 C ATOM 148 O TYR A 23 -0.294 10.057 3.503 1.00 0.00 O ATOM 149 CB TYR A 23 -2.486 11.597 3.922 1.00 0.00 C ATOM 150 CG TYR A 23 -3.544 12.648 3.687 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.455 13.492 2.575 1.00 0.00 C ATOM 152 CD2 TYR A 23 -4.613 12.776 4.582 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.437 14.466 2.356 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.594 13.750 4.362 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.506 14.595 3.250 1.00 0.00 C ATOM 156 OH TYR A 23 -6.473 15.556 3.035 1.00 0.00 O ATOM 0 H TYR A 23 -3.650 8.982 3.614 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.555 11.109 1.823 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.663 11.093 4.872 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.503 12.063 3.987 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.629 13.392 1.886 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.681 12.124 5.441 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.369 15.118 1.497 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.420 13.849 5.051 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.144 15.510 3.748 1.00 0.00 H new ATOM 166 N VAL A 24 -1.224 8.636 2.114 1.00 0.00 N ATOM 167 CA VAL A 24 -0.013 7.769 2.126 1.00 0.00 C ATOM 168 C VAL A 24 0.468 7.534 0.693 1.00 0.00 C ATOM 169 O VAL A 24 -0.130 6.788 -0.059 1.00 0.00 O ATOM 170 CB VAL A 24 -0.354 6.427 2.777 1.00 0.00 C ATOM 171 CG1 VAL A 24 0.909 5.569 2.868 1.00 0.00 C ATOM 172 CG2 VAL A 24 -0.907 6.671 4.183 1.00 0.00 C ATOM 0 H VAL A 24 -1.990 8.307 1.526 1.00 0.00 H new ATOM 0 HA VAL A 24 0.777 8.260 2.694 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.102 5.910 2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.667 4.613 3.332 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.305 5.397 1.867 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.657 6.085 3.470 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.151 5.716 4.649 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.158 7.187 4.784 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.806 7.284 4.119 1.00 0.00 H new ATOM 182 N LYS A 25 1.546 8.162 0.309 1.00 0.00 N ATOM 183 CA LYS A 25 2.068 7.972 -1.073 1.00 0.00 C ATOM 184 C LYS A 25 2.964 6.732 -1.109 1.00 0.00 C ATOM 185 O LYS A 25 4.156 6.810 -0.884 1.00 0.00 O ATOM 186 CB LYS A 25 2.881 9.202 -1.484 1.00 0.00 C ATOM 187 CG LYS A 25 2.506 9.611 -2.910 1.00 0.00 C ATOM 188 CD LYS A 25 3.562 10.571 -3.463 1.00 0.00 C ATOM 189 CE LYS A 25 3.452 10.630 -4.987 1.00 0.00 C ATOM 190 NZ LYS A 25 3.640 12.036 -5.446 1.00 0.00 N ATOM 0 H LYS A 25 2.088 8.799 0.894 1.00 0.00 H new ATOM 0 HA LYS A 25 1.235 7.841 -1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.688 10.025 -0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.947 8.982 -1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.434 8.728 -3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.526 10.089 -2.916 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.422 11.565 -3.039 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.559 10.238 -3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.204 9.984 -5.442 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.478 10.259 -5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.565 12.076 -6.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.907 12.640 -5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.579 12.374 -5.154 1.00 0.00 H new ATOM 204 N GLU A 26 2.399 5.589 -1.384 1.00 0.00 N ATOM 205 CA GLU A 26 3.218 4.344 -1.427 1.00 0.00 C ATOM 206 C GLU A 26 3.758 4.127 -2.842 1.00 0.00 C ATOM 207 O GLU A 26 3.009 3.948 -3.783 1.00 0.00 O ATOM 208 CB GLU A 26 2.347 3.150 -1.026 1.00 0.00 C ATOM 209 CG GLU A 26 3.139 1.853 -1.207 1.00 0.00 C ATOM 210 CD GLU A 26 2.173 0.669 -1.254 1.00 0.00 C ATOM 211 OE1 GLU A 26 0.984 0.892 -1.098 1.00 0.00 O ATOM 212 OE2 GLU A 26 2.638 -0.443 -1.446 1.00 0.00 O ATOM 0 H GLU A 26 1.406 5.463 -1.581 1.00 0.00 H new ATOM 0 HA GLU A 26 4.054 4.438 -0.734 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.028 3.252 0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.444 3.125 -1.636 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.723 1.896 -2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.845 1.728 -0.386 1.00 0.00 H new ATOM 219 N MET A 27 5.054 4.134 -3.000 1.00 0.00 N ATOM 220 CA MET A 27 5.641 3.920 -4.352 1.00 0.00 C ATOM 221 C MET A 27 6.052 2.451 -4.496 1.00 0.00 C ATOM 222 O MET A 27 6.482 1.833 -3.538 1.00 0.00 O ATOM 223 CB MET A 27 6.870 4.815 -4.524 1.00 0.00 C ATOM 224 CG MET A 27 6.474 6.276 -4.301 1.00 0.00 C ATOM 225 SD MET A 27 5.768 6.948 -5.826 1.00 0.00 S ATOM 226 CE MET A 27 4.033 6.599 -5.445 1.00 0.00 C ATOM 0 H MET A 27 5.731 4.279 -2.251 1.00 0.00 H new ATOM 0 HA MET A 27 4.904 4.170 -5.115 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.646 4.525 -3.815 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.288 4.689 -5.523 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.750 6.348 -3.490 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.346 6.859 -4.003 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.414 7.435 -5.771 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.722 5.693 -5.964 1.00 0.00 H new ATOM 0 HE3 MET A 27 3.918 6.459 -4.370 1.00 0.00 H new ATOM 236 N PRO A 28 5.910 1.938 -5.694 1.00 0.00 N ATOM 237 CA PRO A 28 6.251 0.538 -6.000 1.00 0.00 C ATOM 238 C PRO A 28 7.767 0.350 -6.001 1.00 0.00 C ATOM 239 O PRO A 28 8.266 -0.757 -6.019 1.00 0.00 O ATOM 240 CB PRO A 28 5.649 0.312 -7.390 1.00 0.00 C ATOM 241 CG PRO A 28 5.483 1.712 -8.025 1.00 0.00 C ATOM 242 CD PRO A 28 5.419 2.711 -6.854 1.00 0.00 C ATOM 0 HA PRO A 28 5.867 -0.172 -5.268 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.300 -0.316 -7.998 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.689 -0.199 -7.319 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.319 1.941 -8.686 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.576 1.761 -8.628 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.041 3.586 -7.042 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.403 3.071 -6.692 1.00 0.00 H new ATOM 250 N ASP A 29 8.502 1.425 -5.959 1.00 0.00 N ATOM 251 CA ASP A 29 9.982 1.308 -5.930 1.00 0.00 C ATOM 252 C ASP A 29 10.431 1.168 -4.474 1.00 0.00 C ATOM 253 O ASP A 29 11.595 1.300 -4.162 1.00 0.00 O ATOM 254 CB ASP A 29 10.612 2.559 -6.548 1.00 0.00 C ATOM 255 CG ASP A 29 10.450 3.742 -5.592 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.365 4.298 -5.546 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.415 4.073 -4.922 1.00 0.00 O ATOM 0 H ASP A 29 8.140 2.379 -5.944 1.00 0.00 H new ATOM 0 HA ASP A 29 10.298 0.436 -6.503 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.669 2.384 -6.750 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.138 2.783 -7.503 1.00 0.00 H new ATOM 262 N LYS A 30 9.500 0.908 -3.585 1.00 0.00 N ATOM 263 CA LYS A 30 9.830 0.761 -2.146 1.00 0.00 C ATOM 264 C LYS A 30 9.969 2.147 -1.526 1.00 0.00 C ATOM 265 O LYS A 30 11.008 2.507 -1.007 1.00 0.00 O ATOM 266 CB LYS A 30 11.136 -0.009 -1.994 1.00 0.00 C ATOM 267 CG LYS A 30 11.100 -1.261 -2.874 1.00 0.00 C ATOM 268 CD LYS A 30 12.511 -1.574 -3.378 1.00 0.00 C ATOM 269 CE LYS A 30 12.693 -3.090 -3.478 1.00 0.00 C ATOM 270 NZ LYS A 30 11.766 -3.635 -4.509 1.00 0.00 N ATOM 0 H LYS A 30 8.512 0.791 -3.808 1.00 0.00 H new ATOM 0 HA LYS A 30 9.037 0.211 -1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.978 0.623 -2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.285 -0.289 -0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.710 -2.106 -2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.427 -1.106 -3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.671 -1.113 -4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.253 -1.152 -2.700 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.724 -3.327 -3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.494 -3.555 -2.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.036 -4.613 -4.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.793 -3.620 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.822 -3.052 -5.369 1.00 0.00 H new ATOM 284 N THR A 31 8.932 2.937 -1.586 1.00 0.00 N ATOM 285 CA THR A 31 9.011 4.304 -1.011 1.00 0.00 C ATOM 286 C THR A 31 7.700 4.656 -0.307 1.00 0.00 C ATOM 287 O THR A 31 6.741 3.910 -0.341 1.00 0.00 O ATOM 288 CB THR A 31 9.269 5.307 -2.132 1.00 0.00 C ATOM 289 OG1 THR A 31 9.974 4.667 -3.187 1.00 0.00 O ATOM 290 CG2 THR A 31 10.097 6.477 -1.596 1.00 0.00 C ATOM 0 H THR A 31 8.036 2.693 -2.008 1.00 0.00 H new ATOM 0 HA THR A 31 9.824 4.340 -0.286 1.00 0.00 H new ATOM 0 HB THR A 31 8.317 5.683 -2.507 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.701 5.054 -4.045 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.280 7.191 -2.399 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.553 6.969 -0.790 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.049 6.106 -1.217 1.00 0.00 H new ATOM 298 N PHE A 32 7.656 5.795 0.329 1.00 0.00 N ATOM 299 CA PHE A 32 6.416 6.217 1.037 1.00 0.00 C ATOM 300 C PHE A 32 6.470 7.728 1.256 1.00 0.00 C ATOM 301 O PHE A 32 7.528 8.294 1.451 1.00 0.00 O ATOM 302 CB PHE A 32 6.328 5.504 2.387 1.00 0.00 C ATOM 303 CG PHE A 32 5.436 4.291 2.261 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.047 4.428 2.375 1.00 0.00 C ATOM 305 CD2 PHE A 32 5.998 3.030 2.029 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.221 3.304 2.257 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.172 1.906 1.912 1.00 0.00 C ATOM 308 CZ PHE A 32 3.783 2.043 2.026 1.00 0.00 C ATOM 0 H PHE A 32 8.432 6.455 0.388 1.00 0.00 H new ATOM 0 HA PHE A 32 5.540 5.958 0.442 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.323 5.204 2.717 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.932 6.182 3.143 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.613 5.401 2.554 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.069 2.924 1.940 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.150 3.410 2.344 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.606 0.933 1.734 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.146 1.176 1.936 1.00 0.00 H new ATOM 318 N GLU A 33 5.350 8.395 1.219 1.00 0.00 N ATOM 319 CA GLU A 33 5.370 9.870 1.420 1.00 0.00 C ATOM 320 C GLU A 33 4.011 10.357 1.924 1.00 0.00 C ATOM 321 O GLU A 33 3.115 10.633 1.152 1.00 0.00 O ATOM 322 CB GLU A 33 5.691 10.556 0.090 1.00 0.00 C ATOM 323 CG GLU A 33 6.155 11.989 0.356 1.00 0.00 C ATOM 324 CD GLU A 33 7.304 12.338 -0.592 1.00 0.00 C ATOM 325 OE1 GLU A 33 8.146 11.482 -0.811 1.00 0.00 O ATOM 326 OE2 GLU A 33 7.323 13.455 -1.083 1.00 0.00 O ATOM 0 H GLU A 33 4.429 7.986 1.060 1.00 0.00 H new ATOM 0 HA GLU A 33 6.131 10.116 2.161 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.467 10.003 -0.439 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.810 10.561 -0.551 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.327 12.683 0.212 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.480 12.091 1.391 1.00 0.00 H new ATOM 333 N CYS A 34 3.859 10.485 3.213 1.00 0.00 N ATOM 334 CA CYS A 34 2.566 10.977 3.763 1.00 0.00 C ATOM 335 C CYS A 34 2.210 12.290 3.060 1.00 0.00 C ATOM 336 O CYS A 34 2.809 13.318 3.311 1.00 0.00 O ATOM 337 CB CYS A 34 2.726 11.216 5.266 1.00 0.00 C ATOM 338 SG CYS A 34 1.115 11.534 6.030 1.00 0.00 S ATOM 0 H CYS A 34 4.574 10.270 3.908 1.00 0.00 H new ATOM 0 HA CYS A 34 1.774 10.246 3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.191 10.347 5.731 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.390 12.063 5.437 1.00 0.00 H new ATOM 0 HG CYS A 34 0.173 11.059 5.270 1.00 0.00 H new ATOM 343 N LEU A 35 1.255 12.266 2.170 1.00 0.00 N ATOM 344 CA LEU A 35 0.887 13.515 1.444 1.00 0.00 C ATOM 345 C LEU A 35 -0.065 14.356 2.295 1.00 0.00 C ATOM 346 O LEU A 35 -0.651 15.311 1.824 1.00 0.00 O ATOM 347 CB LEU A 35 0.209 13.158 0.119 1.00 0.00 C ATOM 348 CG LEU A 35 -0.786 12.022 0.343 1.00 0.00 C ATOM 349 CD1 LEU A 35 -2.110 12.361 -0.345 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.223 10.726 -0.245 1.00 0.00 C ATOM 0 H LEU A 35 0.716 11.439 1.915 1.00 0.00 H new ATOM 0 HA LEU A 35 1.792 14.091 1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.305 14.030 -0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.957 12.860 -0.615 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.954 11.892 1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.821 11.550 -0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.512 13.284 0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.942 12.491 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.934 9.915 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.054 10.855 -1.314 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.720 10.484 0.245 1.00 0.00 H new ATOM 362 N PHE A 36 -0.219 14.021 3.546 1.00 0.00 N ATOM 363 CA PHE A 36 -1.127 14.816 4.418 1.00 0.00 C ATOM 364 C PHE A 36 -0.648 16.270 4.445 1.00 0.00 C ATOM 365 O PHE A 36 0.540 16.524 4.462 1.00 0.00 O ATOM 366 CB PHE A 36 -1.089 14.244 5.836 1.00 0.00 C ATOM 367 CG PHE A 36 -1.993 15.053 6.732 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.543 16.261 7.279 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.281 14.594 7.019 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.383 17.007 8.115 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.121 15.339 7.852 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.673 16.545 8.401 1.00 0.00 C ATOM 0 H PHE A 36 0.243 13.234 4.001 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.145 14.771 4.032 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.407 13.202 5.827 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.069 14.263 6.219 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.548 16.617 7.056 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.628 13.663 6.597 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.036 17.938 8.539 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.117 14.983 8.072 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.322 17.119 9.045 1.00 0.00 H new ATOM 382 N PRO A 37 -1.584 17.185 4.457 1.00 0.00 N ATOM 383 CA PRO A 37 -1.271 18.621 4.491 1.00 0.00 C ATOM 384 C PRO A 37 -0.812 19.019 5.893 1.00 0.00 C ATOM 385 O PRO A 37 -1.590 19.079 6.825 1.00 0.00 O ATOM 386 CB PRO A 37 -2.595 19.293 4.114 1.00 0.00 C ATOM 387 CG PRO A 37 -3.707 18.262 4.425 1.00 0.00 C ATOM 388 CD PRO A 37 -3.029 16.878 4.441 1.00 0.00 C ATOM 0 HA PRO A 37 -0.464 18.909 3.817 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.743 20.209 4.685 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.605 19.570 3.060 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.176 18.475 5.386 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.493 18.300 3.671 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.323 16.300 5.317 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.302 16.290 3.565 1.00 0.00 H new ATOM 396 N GLY A 38 0.457 19.268 6.045 1.00 0.00 N ATOM 397 CA GLY A 38 0.998 19.637 7.380 1.00 0.00 C ATOM 398 C GLY A 38 2.045 18.597 7.773 1.00 0.00 C ATOM 399 O GLY A 38 2.863 18.816 8.644 1.00 0.00 O ATOM 0 H GLY A 38 1.148 19.231 5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.443 20.632 7.348 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.198 19.669 8.119 1.00 0.00 H new ATOM 403 N CYS A 39 2.022 17.461 7.125 1.00 0.00 N ATOM 404 CA CYS A 39 3.013 16.394 7.444 1.00 0.00 C ATOM 405 C CYS A 39 4.353 16.728 6.783 1.00 0.00 C ATOM 406 O CYS A 39 4.442 17.605 5.947 1.00 0.00 O ATOM 407 CB CYS A 39 2.509 15.058 6.900 1.00 0.00 C ATOM 408 SG CYS A 39 3.413 13.702 7.687 1.00 0.00 S ATOM 0 H CYS A 39 1.358 17.227 6.387 1.00 0.00 H new ATOM 0 HA CYS A 39 3.142 16.330 8.524 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.441 14.956 7.091 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.644 15.020 5.819 1.00 0.00 H new ATOM 0 HG CYS A 39 2.793 12.581 7.465 1.00 0.00 H new ATOM 413 N THR A 40 5.395 16.027 7.143 1.00 0.00 N ATOM 414 CA THR A 40 6.724 16.296 6.528 1.00 0.00 C ATOM 415 C THR A 40 7.635 15.085 6.742 1.00 0.00 C ATOM 416 O THR A 40 8.839 15.213 6.834 1.00 0.00 O ATOM 417 CB THR A 40 7.352 17.530 7.181 1.00 0.00 C ATOM 418 OG1 THR A 40 6.326 18.429 7.579 1.00 0.00 O ATOM 419 CG2 THR A 40 8.280 18.223 6.181 1.00 0.00 C ATOM 0 H THR A 40 5.382 15.280 7.837 1.00 0.00 H new ATOM 0 HA THR A 40 6.601 16.477 5.460 1.00 0.00 H new ATOM 0 HB THR A 40 7.927 17.225 8.055 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.936 18.126 8.425 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.726 19.101 6.647 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.068 17.533 5.877 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.708 18.529 5.305 1.00 0.00 H new ATOM 427 N LYS A 41 7.070 13.909 6.829 1.00 0.00 N ATOM 428 CA LYS A 41 7.910 12.696 7.045 1.00 0.00 C ATOM 429 C LYS A 41 7.685 11.693 5.908 1.00 0.00 C ATOM 430 O LYS A 41 6.573 11.476 5.468 1.00 0.00 O ATOM 431 CB LYS A 41 7.526 12.047 8.376 1.00 0.00 C ATOM 432 CG LYS A 41 8.771 11.446 9.031 1.00 0.00 C ATOM 433 CD LYS A 41 9.382 12.466 9.995 1.00 0.00 C ATOM 434 CE LYS A 41 8.472 12.624 11.214 1.00 0.00 C ATOM 435 NZ LYS A 41 9.119 11.996 12.401 1.00 0.00 N ATOM 0 H LYS A 41 6.067 13.737 6.760 1.00 0.00 H new ATOM 0 HA LYS A 41 8.961 12.986 7.063 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.076 12.788 9.037 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.778 11.271 8.212 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.509 10.534 9.567 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.499 11.169 8.268 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.373 12.138 10.308 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.507 13.426 9.494 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.283 13.680 11.406 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.506 12.157 11.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.501 12.103 13.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.278 10.985 12.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.030 12.461 12.586 1.00 0.00 H new ATOM 449 N THR A 42 8.735 11.073 5.439 1.00 0.00 N ATOM 450 CA THR A 42 8.589 10.074 4.340 1.00 0.00 C ATOM 451 C THR A 42 9.228 8.753 4.773 1.00 0.00 C ATOM 452 O THR A 42 10.126 8.727 5.592 1.00 0.00 O ATOM 453 CB THR A 42 9.288 10.584 3.080 1.00 0.00 C ATOM 454 OG1 THR A 42 10.694 10.436 3.225 1.00 0.00 O ATOM 455 CG2 THR A 42 8.946 12.056 2.860 1.00 0.00 C ATOM 0 H THR A 42 9.689 11.215 5.770 1.00 0.00 H new ATOM 0 HA THR A 42 7.531 9.922 4.128 1.00 0.00 H new ATOM 0 HB THR A 42 8.949 10.006 2.220 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.142 10.761 2.417 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.446 12.415 1.961 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.868 12.166 2.744 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.279 12.639 3.718 1.00 0.00 H new ATOM 463 N PHE A 43 8.773 7.654 4.236 1.00 0.00 N ATOM 464 CA PHE A 43 9.358 6.341 4.628 1.00 0.00 C ATOM 465 C PHE A 43 9.602 5.498 3.376 1.00 0.00 C ATOM 466 O PHE A 43 9.403 5.950 2.266 1.00 0.00 O ATOM 467 CB PHE A 43 8.387 5.614 5.561 1.00 0.00 C ATOM 468 CG PHE A 43 7.690 6.622 6.445 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.727 7.482 5.902 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.004 6.698 7.807 1.00 0.00 C ATOM 471 CE1 PHE A 43 6.081 8.417 6.718 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.357 7.633 8.624 1.00 0.00 C ATOM 473 CZ PHE A 43 6.395 8.493 8.079 1.00 0.00 C ATOM 0 H PHE A 43 8.024 7.609 3.545 1.00 0.00 H new ATOM 0 HA PHE A 43 10.305 6.499 5.144 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.654 5.057 4.978 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.926 4.890 6.172 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.483 7.423 4.852 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.746 6.035 8.228 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.340 9.080 6.297 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.600 7.691 9.675 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.896 9.214 8.709 1.00 0.00 H new ATOM 483 N LYS A 44 10.037 4.279 3.540 1.00 0.00 N ATOM 484 CA LYS A 44 10.295 3.419 2.351 1.00 0.00 C ATOM 485 C LYS A 44 9.721 2.020 2.585 1.00 0.00 C ATOM 486 O LYS A 44 10.001 1.384 3.582 1.00 0.00 O ATOM 487 CB LYS A 44 11.804 3.318 2.117 1.00 0.00 C ATOM 488 CG LYS A 44 12.405 4.723 2.030 1.00 0.00 C ATOM 489 CD LYS A 44 12.914 5.147 3.409 1.00 0.00 C ATOM 490 CE LYS A 44 13.453 6.578 3.336 1.00 0.00 C ATOM 491 NZ LYS A 44 14.943 6.546 3.293 1.00 0.00 N ATOM 0 H LYS A 44 10.224 3.843 4.443 1.00 0.00 H new ATOM 0 HA LYS A 44 9.816 3.860 1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.272 2.761 2.929 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.004 2.768 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 44 13.222 4.736 1.309 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.655 5.429 1.675 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.108 5.088 4.140 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.698 4.468 3.744 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.064 7.080 2.450 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.116 7.150 4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.310 7.518 3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.305 6.083 4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.255 6.015 2.455 1.00 0.00 H new ATOM 505 N ARG A 45 8.922 1.542 1.665 1.00 0.00 N ATOM 506 CA ARG A 45 8.320 0.183 1.811 1.00 0.00 C ATOM 507 C ARG A 45 7.939 -0.069 3.272 1.00 0.00 C ATOM 508 O ARG A 45 8.082 -1.162 3.781 1.00 0.00 O ATOM 509 CB ARG A 45 9.330 -0.875 1.354 1.00 0.00 C ATOM 510 CG ARG A 45 10.503 -0.930 2.337 1.00 0.00 C ATOM 511 CD ARG A 45 11.491 -2.017 1.906 1.00 0.00 C ATOM 512 NE ARG A 45 10.765 -3.101 1.183 1.00 0.00 N ATOM 513 CZ ARG A 45 10.952 -4.348 1.518 1.00 0.00 C ATOM 514 NH1 ARG A 45 12.072 -4.712 2.081 1.00 0.00 N ATOM 515 NH2 ARG A 45 10.019 -5.232 1.290 1.00 0.00 N ATOM 0 H ARG A 45 8.660 2.039 0.814 1.00 0.00 H new ATOM 0 HA ARG A 45 7.423 0.122 1.195 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.847 -1.850 1.295 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.692 -0.637 0.354 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.005 0.037 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.137 -1.137 3.343 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.259 -1.589 1.262 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.999 -2.426 2.779 1.00 0.00 H new ATOM 0 HE ARG A 45 10.122 -2.867 0.426 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.801 -4.021 2.259 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.218 -5.687 2.343 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.144 -4.948 0.850 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.165 -6.207 1.552 1.00 0.00 H new ATOM 529 N ARG A 46 7.456 0.935 3.949 1.00 0.00 N ATOM 530 CA ARG A 46 7.068 0.750 5.376 1.00 0.00 C ATOM 531 C ARG A 46 5.557 0.938 5.527 1.00 0.00 C ATOM 532 O ARG A 46 5.010 1.962 5.169 1.00 0.00 O ATOM 533 CB ARG A 46 7.798 1.780 6.241 1.00 0.00 C ATOM 534 CG ARG A 46 9.010 1.122 6.906 1.00 0.00 C ATOM 535 CD ARG A 46 10.063 2.188 7.217 1.00 0.00 C ATOM 536 NE ARG A 46 11.287 1.535 7.760 1.00 0.00 N ATOM 537 CZ ARG A 46 12.434 2.155 7.713 1.00 0.00 C ATOM 538 NH1 ARG A 46 12.526 3.389 8.128 1.00 0.00 N ATOM 539 NH2 ARG A 46 13.490 1.541 7.252 1.00 0.00 N ATOM 0 H ARG A 46 7.313 1.874 3.577 1.00 0.00 H new ATOM 0 HA ARG A 46 7.341 -0.255 5.697 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.119 2.623 5.629 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.124 2.176 7.000 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.706 0.618 7.823 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.431 0.361 6.248 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.307 2.748 6.314 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.669 2.904 7.939 1.00 0.00 H new ATOM 0 HE ARG A 46 11.228 0.602 8.169 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.701 3.868 8.489 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.423 3.874 8.091 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.418 0.576 6.928 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.387 2.026 7.215 1.00 0.00 H new ATOM 553 N TYR A 47 4.880 -0.040 6.062 1.00 0.00 N ATOM 554 CA TYR A 47 3.404 0.086 6.246 1.00 0.00 C ATOM 555 C TYR A 47 3.135 0.523 7.678 1.00 0.00 C ATOM 556 O TYR A 47 2.026 0.436 8.170 1.00 0.00 O ATOM 557 CB TYR A 47 2.699 -1.259 6.011 1.00 0.00 C ATOM 558 CG TYR A 47 3.707 -2.338 5.708 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.205 -2.480 4.410 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.146 -3.190 6.727 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.144 -3.479 4.127 1.00 0.00 C ATOM 562 CE2 TYR A 47 5.085 -4.190 6.446 1.00 0.00 C ATOM 563 CZ TYR A 47 5.584 -4.335 5.145 1.00 0.00 C ATOM 564 OH TYR A 47 6.511 -5.320 4.867 1.00 0.00 O ATOM 0 H TYR A 47 5.283 -0.921 6.380 1.00 0.00 H new ATOM 0 HA TYR A 47 3.023 0.812 5.528 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.120 -1.532 6.893 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.995 -1.168 5.184 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.866 -1.820 3.626 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.761 -3.077 7.730 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.529 -3.590 3.124 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.424 -4.849 7.232 1.00 0.00 H new ATOM 0 HH TYR A 47 6.708 -5.824 5.684 1.00 0.00 H new ATOM 574 N ASN A 48 4.140 0.997 8.353 1.00 0.00 N ATOM 575 CA ASN A 48 3.938 1.442 9.748 1.00 0.00 C ATOM 576 C ASN A 48 3.676 2.943 9.736 1.00 0.00 C ATOM 577 O ASN A 48 3.138 3.508 10.669 1.00 0.00 O ATOM 578 CB ASN A 48 5.190 1.141 10.574 1.00 0.00 C ATOM 579 CG ASN A 48 5.401 -0.373 10.651 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.092 -0.991 11.649 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.917 -0.999 9.629 1.00 0.00 N ATOM 0 H ASN A 48 5.091 1.094 7.996 1.00 0.00 H new ATOM 0 HA ASN A 48 3.093 0.916 10.192 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.060 1.617 10.122 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.085 1.555 11.577 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.061 -2.008 9.669 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.176 -0.479 8.791 1.00 0.00 H new ATOM 588 N ILE A 49 4.046 3.590 8.666 1.00 0.00 N ATOM 589 CA ILE A 49 3.810 5.055 8.570 1.00 0.00 C ATOM 590 C ILE A 49 2.298 5.283 8.537 1.00 0.00 C ATOM 591 O ILE A 49 1.798 6.274 9.031 1.00 0.00 O ATOM 592 CB ILE A 49 4.502 5.654 7.313 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.472 6.063 6.253 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.470 4.644 6.688 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.813 4.818 5.666 1.00 0.00 C ATOM 0 H ILE A 49 4.500 3.168 7.856 1.00 0.00 H new ATOM 0 HA ILE A 49 4.243 5.563 9.432 1.00 0.00 H new ATOM 0 HB ILE A 49 5.052 6.536 7.643 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.716 6.710 6.698 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.957 6.636 5.463 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.941 5.087 5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.236 4.376 7.415 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.922 3.749 6.393 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.082 5.114 4.913 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.573 4.187 5.205 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.313 4.263 6.459 1.00 0.00 H new ATOM 607 N ARG A 50 1.565 4.360 7.973 1.00 0.00 N ATOM 608 CA ARG A 50 0.087 4.518 7.931 1.00 0.00 C ATOM 609 C ARG A 50 -0.406 4.748 9.357 1.00 0.00 C ATOM 610 O ARG A 50 -1.251 5.583 9.608 1.00 0.00 O ATOM 611 CB ARG A 50 -0.553 3.250 7.360 1.00 0.00 C ATOM 612 CG ARG A 50 -0.028 3.007 5.943 1.00 0.00 C ATOM 613 CD ARG A 50 -1.019 2.134 5.172 1.00 0.00 C ATOM 614 NE ARG A 50 -1.424 0.976 6.020 1.00 0.00 N ATOM 615 CZ ARG A 50 -0.948 -0.213 5.769 1.00 0.00 C ATOM 616 NH1 ARG A 50 -0.781 -0.600 4.534 1.00 0.00 N ATOM 617 NH2 ARG A 50 -0.636 -1.012 6.752 1.00 0.00 N ATOM 0 H ARG A 50 1.926 3.509 7.542 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.185 5.362 7.297 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.323 2.395 7.996 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.638 3.353 7.345 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.112 3.957 5.428 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.946 2.520 5.984 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.896 2.719 4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.565 1.780 4.247 1.00 0.00 H new ATOM 0 HE ARG A 50 -2.072 1.113 6.795 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.022 0.027 3.766 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.409 -1.529 4.337 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -0.764 -0.707 7.717 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -0.264 -1.941 6.556 1.00 0.00 H new ATOM 631 N SER A 51 0.139 4.026 10.298 1.00 0.00 N ATOM 632 CA SER A 51 -0.275 4.217 11.713 1.00 0.00 C ATOM 633 C SER A 51 0.170 5.608 12.154 1.00 0.00 C ATOM 634 O SER A 51 -0.542 6.317 12.837 1.00 0.00 O ATOM 635 CB SER A 51 0.390 3.158 12.592 1.00 0.00 C ATOM 636 OG SER A 51 0.009 3.366 13.946 1.00 0.00 O ATOM 0 H SER A 51 0.852 3.313 10.146 1.00 0.00 H new ATOM 0 HA SER A 51 -1.357 4.120 11.807 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.093 2.161 12.268 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.474 3.216 12.494 1.00 0.00 H new ATOM 0 HG SER A 51 0.432 2.688 14.513 1.00 0.00 H new ATOM 642 N HIS A 52 1.344 6.010 11.748 1.00 0.00 N ATOM 643 CA HIS A 52 1.837 7.365 12.118 1.00 0.00 C ATOM 644 C HIS A 52 0.746 8.381 11.773 1.00 0.00 C ATOM 645 O HIS A 52 0.421 9.255 12.551 1.00 0.00 O ATOM 646 CB HIS A 52 3.148 7.656 11.342 1.00 0.00 C ATOM 647 CG HIS A 52 3.089 9.003 10.658 1.00 0.00 C ATOM 648 ND1 HIS A 52 3.867 10.076 11.063 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.303 9.476 9.635 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.524 11.134 10.306 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.571 10.823 9.421 1.00 0.00 N ATOM 0 H HIS A 52 1.982 5.457 11.176 1.00 0.00 H new ATOM 0 HA HIS A 52 2.055 7.429 13.184 1.00 0.00 H new ATOM 0 HB2 HIS A 52 3.994 7.630 12.029 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.316 6.875 10.600 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.571 10.066 11.801 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.585 8.890 9.081 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.965 12.115 10.401 1.00 0.00 H new ATOM 659 N ILE A 53 0.176 8.257 10.612 1.00 0.00 N ATOM 660 CA ILE A 53 -0.896 9.198 10.207 1.00 0.00 C ATOM 661 C ILE A 53 -2.094 8.977 11.125 1.00 0.00 C ATOM 662 O ILE A 53 -2.718 9.907 11.580 1.00 0.00 O ATOM 663 CB ILE A 53 -1.274 8.920 8.739 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.349 9.707 7.817 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.710 9.350 8.453 1.00 0.00 C ATOM 666 CD1 ILE A 53 0.219 8.778 6.744 1.00 0.00 C ATOM 0 H ILE A 53 0.408 7.541 9.923 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.564 10.233 10.291 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.176 7.849 8.563 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.896 10.526 7.350 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.462 10.152 8.393 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.951 9.143 7.410 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.391 8.797 9.100 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -2.815 10.418 8.644 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.880 9.343 6.086 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.781 7.974 7.219 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -0.598 8.354 6.160 1.00 0.00 H new ATOM 678 N GLN A 54 -2.416 7.750 11.401 1.00 0.00 N ATOM 679 CA GLN A 54 -3.574 7.478 12.291 1.00 0.00 C ATOM 680 C GLN A 54 -3.449 8.317 13.555 1.00 0.00 C ATOM 681 O GLN A 54 -4.435 8.682 14.163 1.00 0.00 O ATOM 682 CB GLN A 54 -3.606 5.995 12.662 1.00 0.00 C ATOM 683 CG GLN A 54 -4.980 5.413 12.320 1.00 0.00 C ATOM 684 CD GLN A 54 -4.804 4.126 11.511 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.516 3.164 11.718 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.881 4.069 10.590 1.00 0.00 N ATOM 0 H GLN A 54 -1.930 6.924 11.051 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.496 7.737 11.771 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.827 5.457 12.122 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.401 5.871 13.725 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.537 5.207 13.234 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.561 6.137 11.749 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.283 4.877 10.416 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.757 3.216 10.044 1.00 0.00 H new ATOM 695 N THR A 55 -2.254 8.636 13.963 1.00 0.00 N ATOM 696 CA THR A 55 -2.114 9.460 15.187 1.00 0.00 C ATOM 697 C THR A 55 -2.344 10.922 14.826 1.00 0.00 C ATOM 698 O THR A 55 -3.106 11.616 15.469 1.00 0.00 O ATOM 699 CB THR A 55 -0.716 9.278 15.784 1.00 0.00 C ATOM 700 OG1 THR A 55 -0.230 7.983 15.459 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.786 9.433 17.304 1.00 0.00 C ATOM 0 H THR A 55 -1.382 8.365 13.508 1.00 0.00 H new ATOM 0 HA THR A 55 -2.849 9.146 15.928 1.00 0.00 H new ATOM 0 HB THR A 55 -0.043 10.032 15.375 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.666 7.865 15.839 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.209 9.303 17.729 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.160 10.427 17.552 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.457 8.680 17.716 1.00 0.00 H new ATOM 709 N HIS A 56 -1.701 11.399 13.800 1.00 0.00 N ATOM 710 CA HIS A 56 -1.902 12.809 13.408 1.00 0.00 C ATOM 711 C HIS A 56 -2.979 12.887 12.332 1.00 0.00 C ATOM 712 O HIS A 56 -3.063 13.830 11.572 1.00 0.00 O ATOM 713 CB HIS A 56 -0.560 13.402 12.967 1.00 0.00 C ATOM 714 CG HIS A 56 -0.338 13.402 11.472 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.690 14.484 10.677 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.412 12.583 10.672 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.117 14.301 9.468 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.570 13.156 9.414 1.00 0.00 N ATOM 0 H HIS A 56 -1.048 10.872 13.220 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.255 13.405 14.249 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.492 14.427 13.332 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.245 12.841 13.441 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.822 11.630 10.973 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.203 14.995 8.645 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.095 12.783 8.623 1.00 0.00 H new ATOM 726 N LEU A 57 -3.830 11.890 12.295 1.00 0.00 N ATOM 727 CA LEU A 57 -4.942 11.876 11.312 1.00 0.00 C ATOM 728 C LEU A 57 -6.233 11.408 11.999 1.00 0.00 C ATOM 729 O LEU A 57 -7.321 11.684 11.533 1.00 0.00 O ATOM 730 CB LEU A 57 -4.608 10.926 10.165 1.00 0.00 C ATOM 731 CG LEU A 57 -5.368 11.369 8.916 1.00 0.00 C ATOM 732 CD1 LEU A 57 -4.761 12.668 8.394 1.00 0.00 C ATOM 733 CD2 LEU A 57 -5.262 10.289 7.838 1.00 0.00 C ATOM 0 H LEU A 57 -3.795 11.080 12.914 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.082 12.883 10.919 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.535 10.929 9.974 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.882 9.905 10.430 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.417 11.526 9.165 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.300 12.989 7.502 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.837 13.439 9.161 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.712 12.505 8.145 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.805 10.608 6.949 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.214 10.129 7.585 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.691 9.359 8.211 1.00 0.00 H new