USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 364 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 17 THR OG1 : rot 180:sc= 0.0564 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.558! C(o=-0.059!,f=-8.1!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.442 K(o=-0.059,f=-0.92) USER MOD Set 2.1: A 29 LYS NZ :NH3+ -149:sc= 0.284 (180deg=0) USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0.259 USER MOD Set 3.1: A 26 SER OG : rot -46:sc= 0.785 USER MOD Set 3.2: A 51 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 11 TYR OH : rot 29:sc= -0.636 USER MOD Set 4.2: A 34 LYS NZ :NH3+ -151:sc= -0.512 (180deg=-1.35) USER MOD Single : A 5 SER OG : rot -36:sc= 0.0345 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -4.43! C(o=-4.4!,f=-9.4!) USER MOD Single : A 30 THR OG1 : rot -40:sc= 0.395 USER MOD Single : A 39 ASN : amide:sc= -5.18! C(o=-5.2!,f=-13!) USER MOD Single : A 44 SER OG : rot 180:sc= -2.6! USER MOD Single : A 45 ASN : amide:sc= -6.74! C(o=-6.7!,f=-7.3!) USER MOD Single : A 47 THR OG1 : rot -33:sc= 0.0382 USER MOD Single : A 49 THR OG1 : rot 67:sc= -1.16! USER MOD Single : A 52 HIS : no HD1:sc= -11.4! C(o=-11!,f=-19!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 3.984 7.878 -0.626 1.00 0.00 N ATOM 59 CA SER A 5 3.470 6.774 -1.485 1.00 0.00 C ATOM 60 C SER A 5 4.464 5.611 -1.468 1.00 0.00 C ATOM 61 O SER A 5 5.645 5.793 -1.248 1.00 0.00 O ATOM 62 CB SER A 5 3.298 7.278 -2.919 1.00 0.00 C ATOM 63 OG SER A 5 4.572 7.604 -3.459 1.00 0.00 O ATOM 0 HA SER A 5 2.507 6.435 -1.103 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.816 6.514 -3.530 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.649 8.154 -2.933 1.00 0.00 H new ATOM 0 HG SER A 5 5.136 7.990 -2.757 1.00 0.00 H new ATOM 69 N VAL A 6 3.991 4.416 -1.690 1.00 0.00 N ATOM 70 CA VAL A 6 4.904 3.238 -1.680 1.00 0.00 C ATOM 71 C VAL A 6 5.098 2.720 -3.102 1.00 0.00 C ATOM 72 O VAL A 6 5.574 1.623 -3.323 1.00 0.00 O ATOM 73 CB VAL A 6 4.284 2.145 -0.819 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.196 0.915 -0.809 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.105 2.660 0.611 1.00 0.00 C ATOM 0 H VAL A 6 3.011 4.204 -1.878 1.00 0.00 H new ATOM 0 HA VAL A 6 5.873 3.528 -1.274 1.00 0.00 H new ATOM 0 HB VAL A 6 3.313 1.870 -1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.749 0.136 -0.192 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.320 0.546 -1.827 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.169 1.187 -0.401 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.661 1.878 1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.076 2.938 1.022 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.450 3.532 0.605 1.00 0.00 H new ATOM 85 N ASP A 7 4.732 3.509 -4.058 1.00 0.00 N ATOM 86 CA ASP A 7 4.881 3.095 -5.486 1.00 0.00 C ATOM 87 C ASP A 7 4.071 1.823 -5.735 1.00 0.00 C ATOM 88 O ASP A 7 4.215 0.838 -5.039 1.00 0.00 O ATOM 89 CB ASP A 7 6.356 2.825 -5.792 1.00 0.00 C ATOM 90 CG ASP A 7 6.492 2.309 -7.227 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.098 1.179 -7.469 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.988 3.051 -8.058 1.00 0.00 O ATOM 0 H ASP A 7 4.330 4.436 -3.919 1.00 0.00 H new ATOM 0 HA ASP A 7 4.516 3.893 -6.133 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.938 3.738 -5.666 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.756 2.092 -5.091 1.00 0.00 H new ATOM 97 N CYS A 8 3.215 1.834 -6.720 1.00 0.00 N ATOM 98 CA CYS A 8 2.395 0.622 -7.003 1.00 0.00 C ATOM 99 C CYS A 8 2.057 0.557 -8.496 1.00 0.00 C ATOM 100 O CYS A 8 0.916 0.378 -8.874 1.00 0.00 O ATOM 101 CB CYS A 8 1.100 0.681 -6.188 1.00 0.00 C ATOM 102 SG CYS A 8 1.475 1.144 -4.477 1.00 0.00 S ATOM 0 H CYS A 8 3.048 2.627 -7.339 1.00 0.00 H new ATOM 0 HA CYS A 8 2.962 -0.267 -6.726 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.414 1.405 -6.629 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.600 -0.287 -6.212 1.00 0.00 H new ATOM 107 N SER A 9 3.035 0.704 -9.349 1.00 0.00 N ATOM 108 CA SER A 9 2.758 0.651 -10.814 1.00 0.00 C ATOM 109 C SER A 9 2.905 -0.787 -11.323 1.00 0.00 C ATOM 110 O SER A 9 2.988 -1.030 -12.511 1.00 0.00 O ATOM 111 CB SER A 9 3.744 1.557 -11.552 1.00 0.00 C ATOM 112 OG SER A 9 3.021 2.519 -12.310 1.00 0.00 O ATOM 0 H SER A 9 4.011 0.858 -9.096 1.00 0.00 H new ATOM 0 HA SER A 9 1.739 0.992 -10.998 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.400 2.057 -10.839 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.380 0.963 -12.208 1.00 0.00 H new ATOM 0 HG SER A 9 3.650 3.103 -12.783 1.00 0.00 H new ATOM 118 N GLU A 10 2.940 -1.741 -10.436 1.00 0.00 N ATOM 119 CA GLU A 10 3.085 -3.161 -10.875 1.00 0.00 C ATOM 120 C GLU A 10 1.959 -4.008 -10.274 1.00 0.00 C ATOM 121 O GLU A 10 1.803 -5.169 -10.593 1.00 0.00 O ATOM 122 CB GLU A 10 4.433 -3.699 -10.397 1.00 0.00 C ATOM 123 CG GLU A 10 4.536 -3.537 -8.879 1.00 0.00 C ATOM 124 CD GLU A 10 5.604 -2.493 -8.548 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.761 -2.743 -8.843 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.246 -1.459 -8.006 1.00 0.00 O ATOM 0 H GLU A 10 2.875 -1.602 -9.428 1.00 0.00 H new ATOM 0 HA GLU A 10 3.031 -3.211 -11.962 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.535 -4.750 -10.669 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.245 -3.162 -10.887 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.574 -3.231 -8.469 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.790 -4.491 -8.417 1.00 0.00 H new ATOM 133 N TYR A 11 1.182 -3.433 -9.402 1.00 0.00 N ATOM 134 CA TYR A 11 0.079 -4.175 -8.766 1.00 0.00 C ATOM 135 C TYR A 11 -1.155 -4.120 -9.686 1.00 0.00 C ATOM 136 O TYR A 11 -1.228 -3.287 -10.569 1.00 0.00 O ATOM 137 CB TYR A 11 -0.186 -3.512 -7.412 1.00 0.00 C ATOM 138 CG TYR A 11 1.111 -3.505 -6.628 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.051 -2.483 -6.831 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.379 -4.523 -5.702 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.252 -2.482 -6.107 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.579 -4.518 -4.980 1.00 0.00 C ATOM 143 CZ TYR A 11 3.515 -3.498 -5.184 1.00 0.00 C ATOM 144 OH TYR A 11 4.697 -3.493 -4.471 1.00 0.00 O ATOM 0 H TYR A 11 1.272 -2.462 -9.103 1.00 0.00 H new ATOM 0 HA TYR A 11 0.323 -5.226 -8.610 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.552 -2.495 -7.552 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.957 -4.056 -6.867 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.850 -1.698 -7.544 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.659 -5.312 -5.545 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.975 -1.695 -6.263 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.782 -5.302 -4.265 1.00 0.00 H new ATOM 0 HH TYR A 11 5.006 -2.570 -4.356 1.00 0.00 H new ATOM 154 N PRO A 12 -2.062 -5.040 -9.479 1.00 0.00 N ATOM 155 CA PRO A 12 -1.956 -6.038 -8.404 1.00 0.00 C ATOM 156 C PRO A 12 -0.900 -7.099 -8.721 1.00 0.00 C ATOM 157 O PRO A 12 -0.486 -7.273 -9.850 1.00 0.00 O ATOM 158 CB PRO A 12 -3.351 -6.666 -8.349 1.00 0.00 C ATOM 159 CG PRO A 12 -3.989 -6.415 -9.736 1.00 0.00 C ATOM 160 CD PRO A 12 -3.265 -5.190 -10.325 1.00 0.00 C ATOM 0 HA PRO A 12 -1.649 -5.592 -7.458 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.290 -7.733 -8.135 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.950 -6.216 -7.557 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.871 -7.285 -10.382 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.059 -6.228 -9.645 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.000 -5.348 -11.370 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.893 -4.300 -10.287 1.00 0.00 H new ATOM 168 N LYS A 13 -0.464 -7.805 -7.715 1.00 0.00 N ATOM 169 CA LYS A 13 0.565 -8.859 -7.917 1.00 0.00 C ATOM 170 C LYS A 13 0.005 -10.204 -7.444 1.00 0.00 C ATOM 171 O LYS A 13 -0.699 -10.262 -6.455 1.00 0.00 O ATOM 172 CB LYS A 13 1.805 -8.507 -7.095 1.00 0.00 C ATOM 173 CG LYS A 13 2.956 -8.139 -8.031 1.00 0.00 C ATOM 174 CD LYS A 13 4.289 -8.391 -7.324 1.00 0.00 C ATOM 175 CE LYS A 13 4.462 -9.890 -7.077 1.00 0.00 C ATOM 176 NZ LYS A 13 5.872 -10.167 -6.680 1.00 0.00 N ATOM 0 H LYS A 13 -0.781 -7.694 -6.752 1.00 0.00 H new ATOM 0 HA LYS A 13 0.830 -8.925 -8.972 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.586 -7.674 -6.427 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.089 -9.352 -6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.899 -8.731 -8.945 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.880 -7.092 -8.324 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.112 -8.015 -7.932 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.319 -7.850 -6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.780 -10.222 -6.294 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.210 -10.450 -7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.991 -11.186 -6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.513 -9.864 -7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.097 -9.644 -5.810 1.00 0.00 H new ATOM 190 N PRO A 14 0.331 -11.249 -8.163 1.00 0.00 N ATOM 191 CA PRO A 14 -0.133 -12.612 -7.838 1.00 0.00 C ATOM 192 C PRO A 14 0.704 -13.217 -6.707 1.00 0.00 C ATOM 193 O PRO A 14 0.674 -14.407 -6.464 1.00 0.00 O ATOM 194 CB PRO A 14 0.077 -13.379 -9.144 1.00 0.00 C ATOM 195 CG PRO A 14 1.148 -12.599 -9.942 1.00 0.00 C ATOM 196 CD PRO A 14 1.172 -11.169 -9.377 1.00 0.00 C ATOM 0 HA PRO A 14 -1.166 -12.640 -7.491 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.406 -14.399 -8.946 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.853 -13.448 -9.708 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.125 -13.071 -9.840 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.907 -12.590 -11.005 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.187 -10.851 -9.139 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.772 -10.450 -10.093 1.00 0.00 H new ATOM 204 N ALA A 15 1.446 -12.402 -6.017 1.00 0.00 N ATOM 205 CA ALA A 15 2.288 -12.913 -4.898 1.00 0.00 C ATOM 206 C ALA A 15 2.667 -11.748 -3.978 1.00 0.00 C ATOM 207 O ALA A 15 3.579 -10.996 -4.261 1.00 0.00 O ATOM 208 CB ALA A 15 3.559 -13.548 -5.466 1.00 0.00 C ATOM 0 H ALA A 15 1.508 -11.397 -6.179 1.00 0.00 H new ATOM 0 HA ALA A 15 1.731 -13.660 -4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.175 -13.922 -4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.290 -14.374 -6.125 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.118 -12.801 -6.030 1.00 0.00 H new ATOM 214 N CYS A 16 1.976 -11.588 -2.881 1.00 0.00 N ATOM 215 CA CYS A 16 2.309 -10.465 -1.957 1.00 0.00 C ATOM 216 C CYS A 16 3.456 -10.876 -1.038 1.00 0.00 C ATOM 217 O CYS A 16 3.483 -11.973 -0.515 1.00 0.00 O ATOM 218 CB CYS A 16 1.082 -10.101 -1.114 1.00 0.00 C ATOM 219 SG CYS A 16 -0.200 -9.427 -2.194 1.00 0.00 S ATOM 0 H CYS A 16 1.201 -12.182 -2.586 1.00 0.00 H new ATOM 0 HA CYS A 16 2.610 -9.598 -2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.709 -10.983 -0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.353 -9.371 -0.351 1.00 0.00 H new ATOM 224 N THR A 17 4.405 -10.004 -0.833 1.00 0.00 N ATOM 225 CA THR A 17 5.545 -10.349 0.058 1.00 0.00 C ATOM 226 C THR A 17 4.995 -10.737 1.428 1.00 0.00 C ATOM 227 O THR A 17 3.801 -10.874 1.609 1.00 0.00 O ATOM 228 CB THR A 17 6.473 -9.140 0.199 1.00 0.00 C ATOM 229 OG1 THR A 17 5.718 -7.945 0.056 1.00 0.00 O ATOM 230 CG2 THR A 17 7.556 -9.195 -0.879 1.00 0.00 C ATOM 0 H THR A 17 4.439 -9.071 -1.243 1.00 0.00 H new ATOM 0 HA THR A 17 6.109 -11.180 -0.365 1.00 0.00 H new ATOM 0 HB THR A 17 6.943 -9.157 1.182 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.311 -7.170 0.148 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.215 -8.333 -0.777 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.136 -10.111 -0.766 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.090 -9.180 -1.864 1.00 0.00 H new ATOM 238 N LEU A 18 5.845 -10.918 2.397 1.00 0.00 N ATOM 239 CA LEU A 18 5.348 -11.298 3.745 1.00 0.00 C ATOM 240 C LEU A 18 5.632 -10.170 4.738 1.00 0.00 C ATOM 241 O LEU A 18 4.978 -10.053 5.755 1.00 0.00 O ATOM 242 CB LEU A 18 6.048 -12.577 4.210 1.00 0.00 C ATOM 243 CG LEU A 18 5.421 -13.785 3.514 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.525 -14.661 2.919 1.00 0.00 C ATOM 245 CD2 LEU A 18 4.621 -14.599 4.534 1.00 0.00 C ATOM 0 H LEU A 18 6.857 -10.820 2.315 1.00 0.00 H new ATOM 0 HA LEU A 18 4.273 -11.471 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.113 -12.525 3.982 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.959 -12.680 5.291 1.00 0.00 H new ATOM 0 HG LEU A 18 4.759 -13.444 2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.078 -15.522 2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.098 -14.082 2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.186 -15.004 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.173 -15.461 4.040 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.285 -14.940 5.328 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.835 -13.976 4.961 1.00 0.00 H new ATOM 257 N GLU A 19 6.597 -9.336 4.454 1.00 0.00 N ATOM 258 CA GLU A 19 6.905 -8.219 5.390 1.00 0.00 C ATOM 259 C GLU A 19 5.595 -7.565 5.824 1.00 0.00 C ATOM 260 O GLU A 19 4.831 -7.084 5.010 1.00 0.00 O ATOM 261 CB GLU A 19 7.793 -7.192 4.688 1.00 0.00 C ATOM 262 CG GLU A 19 9.195 -7.776 4.523 1.00 0.00 C ATOM 263 CD GLU A 19 9.618 -7.681 3.057 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.958 -6.591 2.628 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.591 -8.700 2.386 1.00 0.00 O ATOM 0 H GLU A 19 7.181 -9.380 3.619 1.00 0.00 H new ATOM 0 HA GLU A 19 7.432 -8.600 6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.375 -6.936 3.714 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.835 -6.271 5.269 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.902 -7.235 5.152 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.208 -8.816 4.850 1.00 0.00 H new ATOM 272 N TYR A 20 5.321 -7.558 7.098 1.00 0.00 N ATOM 273 CA TYR A 20 4.048 -6.954 7.577 1.00 0.00 C ATOM 274 C TYR A 20 4.186 -5.434 7.680 1.00 0.00 C ATOM 275 O TYR A 20 4.441 -4.893 8.737 1.00 0.00 O ATOM 276 CB TYR A 20 3.695 -7.521 8.952 1.00 0.00 C ATOM 277 CG TYR A 20 2.397 -6.911 9.418 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.272 -6.942 8.585 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.316 -6.312 10.680 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.068 -6.375 9.013 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.112 -5.744 11.109 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.013 -5.775 10.275 1.00 0.00 C ATOM 283 OH TYR A 20 -1.200 -5.214 10.698 1.00 0.00 O ATOM 0 H TYR A 20 5.922 -7.943 7.827 1.00 0.00 H new ATOM 0 HA TYR A 20 3.259 -7.194 6.865 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.603 -8.606 8.899 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.490 -7.303 9.664 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.334 -7.404 7.611 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.183 -6.288 11.323 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.799 -6.400 8.370 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.050 -5.282 12.083 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.084 -4.842 11.597 1.00 0.00 H new ATOM 293 N ARG A 21 4.000 -4.742 6.593 1.00 0.00 N ATOM 294 CA ARG A 21 4.096 -3.257 6.629 1.00 0.00 C ATOM 295 C ARG A 21 2.694 -2.675 6.441 1.00 0.00 C ATOM 296 O ARG A 21 2.253 -2.469 5.330 1.00 0.00 O ATOM 297 CB ARG A 21 5.011 -2.772 5.500 1.00 0.00 C ATOM 298 CG ARG A 21 6.372 -3.461 5.615 1.00 0.00 C ATOM 299 CD ARG A 21 7.486 -2.414 5.532 1.00 0.00 C ATOM 300 NE ARG A 21 7.966 -2.092 6.905 1.00 0.00 N ATOM 301 CZ ARG A 21 8.937 -1.234 7.070 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.020 -1.327 6.348 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.824 -0.285 7.958 1.00 0.00 N ATOM 0 H ARG A 21 3.785 -5.141 5.679 1.00 0.00 H new ATOM 0 HA ARG A 21 4.510 -2.932 7.583 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.560 -2.992 4.532 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.133 -1.690 5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.438 -4.003 6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.488 -4.195 4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.310 -2.791 4.926 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.117 -1.512 5.043 1.00 0.00 H new ATOM 0 HE ARG A 21 7.537 -2.541 7.715 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.108 -2.070 5.655 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.778 -0.657 6.477 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.978 -0.213 8.523 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.582 0.385 8.087 1.00 0.00 H new ATOM 317 N PRO A 22 2.027 -2.432 7.538 1.00 0.00 N ATOM 318 CA PRO A 22 0.658 -1.893 7.516 1.00 0.00 C ATOM 319 C PRO A 22 0.656 -0.461 6.999 1.00 0.00 C ATOM 320 O PRO A 22 1.038 0.452 7.689 1.00 0.00 O ATOM 321 CB PRO A 22 0.209 -1.978 8.982 1.00 0.00 C ATOM 322 CG PRO A 22 1.503 -2.054 9.823 1.00 0.00 C ATOM 323 CD PRO A 22 2.582 -2.636 8.891 1.00 0.00 C ATOM 0 HA PRO A 22 -0.012 -2.439 6.853 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.385 -1.107 9.259 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.416 -2.856 9.148 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.791 -1.067 10.185 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.362 -2.687 10.699 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.536 -2.123 9.014 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.760 -3.692 9.095 1.00 0.00 H new ATOM 331 N LEU A 23 0.239 -0.257 5.778 1.00 0.00 N ATOM 332 CA LEU A 23 0.223 1.123 5.227 1.00 0.00 C ATOM 333 C LEU A 23 -1.201 1.665 5.304 1.00 0.00 C ATOM 334 O LEU A 23 -2.128 1.055 4.809 1.00 0.00 O ATOM 335 CB LEU A 23 0.674 1.089 3.768 1.00 0.00 C ATOM 336 CG LEU A 23 1.874 0.153 3.625 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.863 -0.463 2.232 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.170 0.939 3.818 1.00 0.00 C ATOM 0 H LEU A 23 -0.089 -0.985 5.143 1.00 0.00 H new ATOM 0 HA LEU A 23 0.896 1.762 5.799 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.143 0.749 3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.941 2.092 3.436 1.00 0.00 H new ATOM 0 HG LEU A 23 1.813 -0.631 4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.717 -1.132 2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.940 -1.026 2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.924 0.328 1.484 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.022 0.267 3.715 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.235 1.725 3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.179 1.387 4.812 1.00 0.00 H new ATOM 350 N CYS A 24 -1.394 2.800 5.917 1.00 0.00 N ATOM 351 CA CYS A 24 -2.776 3.346 6.000 1.00 0.00 C ATOM 352 C CYS A 24 -3.055 4.174 4.751 1.00 0.00 C ATOM 353 O CYS A 24 -2.295 5.039 4.392 1.00 0.00 O ATOM 354 CB CYS A 24 -2.915 4.248 7.231 1.00 0.00 C ATOM 355 SG CYS A 24 -4.493 5.139 7.153 1.00 0.00 S ATOM 0 H CYS A 24 -0.667 3.365 6.357 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.483 2.520 6.078 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.868 3.650 8.141 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.087 4.956 7.272 1.00 0.00 H new ATOM 360 N GLY A 25 -4.150 3.945 4.101 1.00 0.00 N ATOM 361 CA GLY A 25 -4.469 4.764 2.906 1.00 0.00 C ATOM 362 C GLY A 25 -4.481 6.231 3.340 1.00 0.00 C ATOM 363 O GLY A 25 -4.243 6.531 4.493 1.00 0.00 O ATOM 0 H GLY A 25 -4.837 3.231 4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.729 4.603 2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.437 4.479 2.494 1.00 0.00 H new ATOM 367 N SER A 26 -4.774 7.153 2.466 1.00 0.00 N ATOM 368 CA SER A 26 -4.809 8.573 2.913 1.00 0.00 C ATOM 369 C SER A 26 -6.233 8.921 3.329 1.00 0.00 C ATOM 370 O SER A 26 -6.739 9.989 3.049 1.00 0.00 O ATOM 371 CB SER A 26 -4.347 9.494 1.784 1.00 0.00 C ATOM 372 OG SER A 26 -4.356 10.841 2.239 1.00 0.00 O ATOM 0 H SER A 26 -4.987 6.991 1.482 1.00 0.00 H new ATOM 0 HA SER A 26 -4.136 8.709 3.760 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.345 9.215 1.460 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.003 9.386 0.920 1.00 0.00 H new ATOM 0 HG SER A 26 -5.192 11.019 2.718 1.00 0.00 H new ATOM 378 N ASP A 27 -6.876 8.013 3.998 1.00 0.00 N ATOM 379 CA ASP A 27 -8.271 8.252 4.448 1.00 0.00 C ATOM 380 C ASP A 27 -8.530 7.437 5.715 1.00 0.00 C ATOM 381 O ASP A 27 -9.141 7.919 6.645 1.00 0.00 O ATOM 382 CB ASP A 27 -9.238 7.808 3.349 1.00 0.00 C ATOM 383 CG ASP A 27 -8.889 6.383 2.914 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.757 6.168 2.512 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.757 5.531 2.994 1.00 0.00 O ATOM 0 H ASP A 27 -6.491 7.104 4.256 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.419 9.312 4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.264 7.848 3.714 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.175 8.486 2.498 1.00 0.00 H new ATOM 390 N ASN A 28 -8.041 6.214 5.744 1.00 0.00 N ATOM 391 CA ASN A 28 -8.218 5.320 6.944 1.00 0.00 C ATOM 392 C ASN A 28 -8.395 3.861 6.500 1.00 0.00 C ATOM 393 O ASN A 28 -9.179 3.128 7.072 1.00 0.00 O ATOM 394 CB ASN A 28 -9.451 5.722 7.762 1.00 0.00 C ATOM 395 CG ASN A 28 -10.663 5.870 6.839 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.561 5.666 5.646 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.814 6.221 7.346 1.00 0.00 N ATOM 0 H ASN A 28 -7.519 5.791 4.976 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.324 5.426 7.559 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.653 4.970 8.525 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.263 6.661 8.283 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.628 6.324 6.740 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.899 6.392 8.348 1.00 0.00 H new ATOM 404 N LYS A 29 -7.678 3.421 5.502 1.00 0.00 N ATOM 405 CA LYS A 29 -7.824 2.001 5.057 1.00 0.00 C ATOM 406 C LYS A 29 -6.462 1.306 5.143 1.00 0.00 C ATOM 407 O LYS A 29 -5.647 1.391 4.246 1.00 0.00 O ATOM 408 CB LYS A 29 -8.355 1.947 3.621 1.00 0.00 C ATOM 409 CG LYS A 29 -7.930 3.201 2.857 1.00 0.00 C ATOM 410 CD LYS A 29 -8.785 3.340 1.597 1.00 0.00 C ATOM 411 CE LYS A 29 -8.395 2.257 0.590 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.611 1.495 0.186 1.00 0.00 N ATOM 0 H LYS A 29 -7.002 3.976 4.978 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.535 1.489 5.705 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.975 1.058 3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.442 1.868 3.630 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.046 4.082 3.488 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.875 3.138 2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.841 3.251 1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.644 4.327 1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.929 2.710 -0.285 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.660 1.583 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.348 0.513 -0.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.300 1.502 0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.035 1.938 -0.654 1.00 0.00 H new ATOM 426 N THR A 30 -6.211 0.635 6.234 1.00 0.00 N ATOM 427 CA THR A 30 -4.899 -0.054 6.424 1.00 0.00 C ATOM 428 C THR A 30 -4.780 -1.280 5.514 1.00 0.00 C ATOM 429 O THR A 30 -5.751 -1.927 5.177 1.00 0.00 O ATOM 430 CB THR A 30 -4.777 -0.501 7.886 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.559 0.636 8.706 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.603 -1.475 8.037 1.00 0.00 C ATOM 0 H THR A 30 -6.864 0.533 7.011 1.00 0.00 H new ATOM 0 HA THR A 30 -4.102 0.644 6.168 1.00 0.00 H new ATOM 0 HB THR A 30 -5.697 -1.002 8.189 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.943 1.251 8.256 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.522 -1.789 9.078 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.771 -2.348 7.407 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.680 -0.982 7.734 1.00 0.00 H new ATOM 440 N TYR A 31 -3.570 -1.607 5.144 1.00 0.00 N ATOM 441 CA TYR A 31 -3.322 -2.796 4.282 1.00 0.00 C ATOM 442 C TYR A 31 -2.190 -3.601 4.920 1.00 0.00 C ATOM 443 O TYR A 31 -1.200 -3.051 5.354 1.00 0.00 O ATOM 444 CB TYR A 31 -2.950 -2.329 2.877 1.00 0.00 C ATOM 445 CG TYR A 31 -4.215 -1.917 2.160 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.827 -0.698 2.478 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.783 -2.750 1.190 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.002 -0.311 1.825 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.960 -2.363 0.535 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.568 -1.143 0.853 1.00 0.00 C ATOM 451 OH TYR A 31 -7.728 -0.761 0.211 1.00 0.00 O ATOM 0 H TYR A 31 -2.731 -1.091 5.408 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.210 -3.423 4.200 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.253 -1.492 2.928 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.449 -3.129 2.332 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.391 -0.056 3.229 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.314 -3.692 0.946 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.472 0.630 2.071 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.398 -3.006 -0.215 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.987 -1.451 -0.435 1.00 0.00 H new ATOM 461 N GLY A 32 -2.350 -4.891 5.027 1.00 0.00 N ATOM 462 CA GLY A 32 -1.309 -5.720 5.699 1.00 0.00 C ATOM 463 C GLY A 32 0.102 -5.282 5.300 1.00 0.00 C ATOM 464 O GLY A 32 0.917 -4.968 6.145 1.00 0.00 O ATOM 0 H GLY A 32 -3.157 -5.408 4.678 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.423 -5.642 6.780 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.453 -6.768 5.438 1.00 0.00 H new ATOM 468 N ASN A 33 0.411 -5.266 4.036 1.00 0.00 N ATOM 469 CA ASN A 33 1.788 -4.853 3.635 1.00 0.00 C ATOM 470 C ASN A 33 1.747 -4.021 2.360 1.00 0.00 C ATOM 471 O ASN A 33 0.715 -3.544 1.950 1.00 0.00 O ATOM 472 CB ASN A 33 2.675 -6.084 3.423 1.00 0.00 C ATOM 473 CG ASN A 33 1.976 -7.097 2.523 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.777 -7.046 2.342 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.691 -8.026 1.951 1.00 0.00 N ATOM 0 H ASN A 33 -0.216 -5.516 3.272 1.00 0.00 H new ATOM 0 HA ASN A 33 2.209 -4.247 4.437 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.623 -5.784 2.976 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.907 -6.542 4.384 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.243 -8.715 1.347 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.698 -8.063 2.107 1.00 0.00 H new ATOM 482 N LYS A 34 2.879 -3.824 1.753 1.00 0.00 N ATOM 483 CA LYS A 34 2.956 -3.010 0.526 1.00 0.00 C ATOM 484 C LYS A 34 2.200 -3.663 -0.633 1.00 0.00 C ATOM 485 O LYS A 34 1.715 -2.985 -1.514 1.00 0.00 O ATOM 486 CB LYS A 34 4.420 -2.882 0.161 1.00 0.00 C ATOM 487 CG LYS A 34 4.984 -4.267 -0.137 1.00 0.00 C ATOM 488 CD LYS A 34 5.250 -4.395 -1.640 1.00 0.00 C ATOM 489 CE LYS A 34 6.640 -3.845 -1.966 1.00 0.00 C ATOM 490 NZ LYS A 34 6.565 -2.366 -2.140 1.00 0.00 N ATOM 0 H LYS A 34 3.772 -4.204 2.068 1.00 0.00 H new ATOM 0 HA LYS A 34 2.499 -2.037 0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.535 -2.234 -0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.972 -2.419 0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.907 -4.424 0.422 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.281 -5.035 0.186 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.181 -5.440 -1.944 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.491 -3.849 -2.201 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.337 -4.092 -1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.022 -4.309 -2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.304 -2.056 -2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.631 -2.108 -2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.707 -1.901 -1.221 1.00 0.00 H new ATOM 504 N CYS A 35 2.105 -4.963 -0.665 1.00 0.00 N ATOM 505 CA CYS A 35 1.389 -5.617 -1.796 1.00 0.00 C ATOM 506 C CYS A 35 -0.117 -5.411 -1.649 1.00 0.00 C ATOM 507 O CYS A 35 -0.830 -5.263 -2.621 1.00 0.00 O ATOM 508 CB CYS A 35 1.694 -7.114 -1.811 1.00 0.00 C ATOM 509 SG CYS A 35 0.731 -7.900 -3.127 1.00 0.00 S ATOM 0 H CYS A 35 2.488 -5.597 0.036 1.00 0.00 H new ATOM 0 HA CYS A 35 1.727 -5.169 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.759 -7.279 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.446 -7.558 -0.847 1.00 0.00 H new ATOM 514 N ASN A 36 -0.610 -5.400 -0.444 1.00 0.00 N ATOM 515 CA ASN A 36 -2.070 -5.202 -0.245 1.00 0.00 C ATOM 516 C ASN A 36 -2.390 -3.709 -0.356 1.00 0.00 C ATOM 517 O ASN A 36 -3.403 -3.317 -0.900 1.00 0.00 O ATOM 518 CB ASN A 36 -2.470 -5.723 1.138 1.00 0.00 C ATOM 519 CG ASN A 36 -2.794 -7.215 1.039 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.919 -7.588 0.775 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.847 -8.090 1.238 1.00 0.00 N ATOM 0 H ASN A 36 -0.066 -5.519 0.410 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.628 -5.749 -1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.660 -5.561 1.849 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.335 -5.175 1.510 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.052 -9.087 1.172 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.902 -7.777 1.460 1.00 0.00 H new ATOM 528 N PHE A 37 -1.523 -2.876 0.149 1.00 0.00 N ATOM 529 CA PHE A 37 -1.754 -1.407 0.076 1.00 0.00 C ATOM 530 C PHE A 37 -1.630 -0.951 -1.349 1.00 0.00 C ATOM 531 O PHE A 37 -2.291 -0.037 -1.802 1.00 0.00 O ATOM 532 CB PHE A 37 -0.691 -0.669 0.878 1.00 0.00 C ATOM 533 CG PHE A 37 -1.121 0.755 0.997 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.250 1.115 1.722 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.397 1.704 0.292 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.665 2.454 1.747 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.782 3.038 0.308 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.921 3.431 1.030 1.00 0.00 C ATOM 0 H PHE A 37 -0.658 -3.153 0.613 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.747 -1.197 0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.576 -1.118 1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.278 -0.736 0.382 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.807 0.365 2.265 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.473 1.404 -0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.543 2.741 2.307 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.206 3.773 -0.234 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.229 4.466 1.040 1.00 0.00 H new ATOM 548 N CYS A 38 -0.756 -1.573 -2.040 1.00 0.00 N ATOM 549 CA CYS A 38 -0.525 -1.178 -3.450 1.00 0.00 C ATOM 550 C CYS A 38 -1.672 -1.695 -4.315 1.00 0.00 C ATOM 551 O CYS A 38 -2.303 -0.945 -5.021 1.00 0.00 O ATOM 552 CB CYS A 38 0.797 -1.752 -3.950 1.00 0.00 C ATOM 553 SG CYS A 38 2.126 -0.568 -3.623 1.00 0.00 S ATOM 0 H CYS A 38 -0.181 -2.344 -1.701 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.480 -0.091 -3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.007 -2.698 -3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.735 -1.961 -5.018 1.00 0.00 H new ATOM 558 N ASN A 39 -1.951 -2.971 -4.263 1.00 0.00 N ATOM 559 CA ASN A 39 -3.070 -3.516 -5.087 1.00 0.00 C ATOM 560 C ASN A 39 -4.260 -2.565 -4.988 1.00 0.00 C ATOM 561 O ASN A 39 -4.993 -2.371 -5.934 1.00 0.00 O ATOM 562 CB ASN A 39 -3.485 -4.893 -4.557 1.00 0.00 C ATOM 563 CG ASN A 39 -2.435 -5.935 -4.936 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.375 -5.596 -5.418 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.685 -7.200 -4.732 1.00 0.00 N ATOM 0 H ASN A 39 -1.457 -3.655 -3.690 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.746 -3.613 -6.123 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.598 -4.856 -3.474 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.454 -5.174 -4.970 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.989 -7.904 -4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.577 -7.485 -4.327 1.00 0.00 H new ATOM 572 N ALA A 40 -4.450 -1.957 -3.851 1.00 0.00 N ATOM 573 CA ALA A 40 -5.583 -1.007 -3.709 1.00 0.00 C ATOM 574 C ALA A 40 -5.245 0.254 -4.500 1.00 0.00 C ATOM 575 O ALA A 40 -6.053 0.777 -5.242 1.00 0.00 O ATOM 576 CB ALA A 40 -5.779 -0.656 -2.232 1.00 0.00 C ATOM 0 H ALA A 40 -3.872 -2.077 -3.019 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.503 -1.454 -4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.611 0.041 -2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.995 -1.563 -1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.871 -0.195 -1.844 1.00 0.00 H new ATOM 582 N VAL A 41 -4.040 0.733 -4.356 1.00 0.00 N ATOM 583 CA VAL A 41 -3.615 1.946 -5.104 1.00 0.00 C ATOM 584 C VAL A 41 -3.913 1.748 -6.593 1.00 0.00 C ATOM 585 O VAL A 41 -4.616 2.523 -7.209 1.00 0.00 O ATOM 586 CB VAL A 41 -2.105 2.132 -4.925 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.605 3.223 -5.873 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.801 2.521 -3.475 1.00 0.00 C ATOM 0 H VAL A 41 -3.327 0.331 -3.747 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.151 2.819 -4.730 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.596 1.197 -5.157 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.531 3.353 -5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.814 2.934 -6.903 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.114 4.161 -5.649 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.726 2.652 -3.351 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.311 3.454 -3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.150 1.734 -2.806 1.00 0.00 H new ATOM 598 N VAL A 42 -3.362 0.715 -7.167 1.00 0.00 N ATOM 599 CA VAL A 42 -3.571 0.437 -8.604 1.00 0.00 C ATOM 600 C VAL A 42 -5.047 0.117 -8.882 1.00 0.00 C ATOM 601 O VAL A 42 -5.546 0.377 -9.959 1.00 0.00 O ATOM 602 CB VAL A 42 -2.688 -0.755 -8.987 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.794 -1.849 -7.925 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.137 -1.305 -10.333 1.00 0.00 C ATOM 0 H VAL A 42 -2.765 0.042 -6.686 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.304 1.312 -9.197 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.651 -0.425 -9.054 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.163 -2.692 -8.207 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.466 -1.455 -6.963 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.829 -2.181 -7.847 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.510 -2.153 -10.607 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.176 -1.629 -10.266 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.048 -0.528 -11.092 1.00 0.00 H new ATOM 614 N GLU A 43 -5.755 -0.433 -7.930 1.00 0.00 N ATOM 615 CA GLU A 43 -7.194 -0.747 -8.170 1.00 0.00 C ATOM 616 C GLU A 43 -8.050 0.438 -7.722 1.00 0.00 C ATOM 617 O GLU A 43 -9.263 0.404 -7.799 1.00 0.00 O ATOM 618 CB GLU A 43 -7.604 -1.996 -7.382 1.00 0.00 C ATOM 619 CG GLU A 43 -8.494 -2.881 -8.256 1.00 0.00 C ATOM 620 CD GLU A 43 -9.705 -3.352 -7.448 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.869 -2.883 -6.333 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.448 -4.175 -7.957 1.00 0.00 O ATOM 0 H GLU A 43 -5.402 -0.676 -7.004 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.344 -0.934 -9.233 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.718 -2.549 -7.069 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.137 -1.709 -6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.824 -2.327 -9.134 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.928 -3.740 -8.616 1.00 0.00 H new ATOM 629 N SER A 44 -7.430 1.480 -7.242 1.00 0.00 N ATOM 630 CA SER A 44 -8.210 2.661 -6.776 1.00 0.00 C ATOM 631 C SER A 44 -7.848 3.884 -7.618 1.00 0.00 C ATOM 632 O SER A 44 -7.981 5.006 -7.181 1.00 0.00 O ATOM 633 CB SER A 44 -7.876 2.939 -5.310 1.00 0.00 C ATOM 634 OG SER A 44 -8.942 3.658 -4.709 1.00 0.00 O ATOM 0 H SER A 44 -6.418 1.565 -7.152 1.00 0.00 H new ATOM 0 HA SER A 44 -9.275 2.455 -6.880 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.711 2.001 -4.779 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.951 3.512 -5.239 1.00 0.00 H new ATOM 0 HG SER A 44 -8.728 3.835 -3.769 1.00 0.00 H new ATOM 640 N ASN A 45 -7.386 3.675 -8.820 1.00 0.00 N ATOM 641 CA ASN A 45 -7.004 4.827 -9.689 1.00 0.00 C ATOM 642 C ASN A 45 -6.214 5.846 -8.864 1.00 0.00 C ATOM 643 O ASN A 45 -6.511 7.024 -8.860 1.00 0.00 O ATOM 644 CB ASN A 45 -8.253 5.494 -10.285 1.00 0.00 C ATOM 645 CG ASN A 45 -9.383 5.519 -9.253 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.000 4.507 -8.987 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.681 6.641 -8.655 1.00 0.00 N ATOM 0 H ASN A 45 -7.256 2.755 -9.240 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.386 4.460 -10.509 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.016 6.510 -10.600 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.575 4.951 -11.174 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.432 6.667 -7.965 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.163 7.491 -8.878 1.00 0.00 H new ATOM 654 N GLY A 46 -5.204 5.395 -8.171 1.00 0.00 N ATOM 655 CA GLY A 46 -4.377 6.322 -7.343 1.00 0.00 C ATOM 656 C GLY A 46 -5.274 7.327 -6.626 1.00 0.00 C ATOM 657 O GLY A 46 -5.002 8.510 -6.587 1.00 0.00 O ATOM 0 H GLY A 46 -4.914 4.418 -8.142 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.799 5.754 -6.614 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.662 6.848 -7.976 1.00 0.00 H new ATOM 661 N THR A 47 -6.332 6.850 -6.037 1.00 0.00 N ATOM 662 CA THR A 47 -7.254 7.750 -5.288 1.00 0.00 C ATOM 663 C THR A 47 -7.231 7.349 -3.809 1.00 0.00 C ATOM 664 O THR A 47 -7.744 8.042 -2.953 1.00 0.00 O ATOM 665 CB THR A 47 -8.676 7.613 -5.843 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.471 8.694 -5.379 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.289 6.291 -5.374 1.00 0.00 C ATOM 0 H THR A 47 -6.601 5.866 -6.041 1.00 0.00 H new ATOM 0 HA THR A 47 -6.935 8.786 -5.397 1.00 0.00 H new ATOM 0 HB THR A 47 -8.640 7.627 -6.932 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.181 8.950 -4.479 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.300 6.198 -5.771 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.681 5.461 -5.732 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.324 6.272 -4.285 1.00 0.00 H new ATOM 675 N LEU A 48 -6.632 6.228 -3.513 1.00 0.00 N ATOM 676 CA LEU A 48 -6.549 5.751 -2.107 1.00 0.00 C ATOM 677 C LEU A 48 -5.435 6.518 -1.394 1.00 0.00 C ATOM 678 O LEU A 48 -5.650 7.199 -0.412 1.00 0.00 O ATOM 679 CB LEU A 48 -6.232 4.244 -2.146 1.00 0.00 C ATOM 680 CG LEU A 48 -5.325 3.843 -0.980 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.013 4.187 0.334 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.061 2.339 -1.041 1.00 0.00 C ATOM 0 H LEU A 48 -6.190 5.615 -4.198 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.483 5.917 -1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.159 3.673 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.748 3.995 -3.090 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.380 4.381 -1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.370 3.903 1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.206 5.259 0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.957 3.646 0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.415 2.049 -0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.006 1.801 -0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.573 2.093 -1.984 1.00 0.00 H new ATOM 694 N THR A 49 -4.250 6.400 -1.904 1.00 0.00 N ATOM 695 CA THR A 49 -3.074 7.087 -1.323 1.00 0.00 C ATOM 696 C THR A 49 -2.891 6.660 0.124 1.00 0.00 C ATOM 697 O THR A 49 -3.657 5.893 0.647 1.00 0.00 O ATOM 698 CB THR A 49 -3.263 8.601 -1.415 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.636 8.911 -1.603 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.456 9.147 -2.593 1.00 0.00 C ATOM 0 H THR A 49 -4.041 5.836 -2.728 1.00 0.00 H new ATOM 0 HA THR A 49 -2.180 6.812 -1.883 1.00 0.00 H new ATOM 0 HB THR A 49 -2.916 9.058 -0.488 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.140 8.664 -0.800 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.592 10.227 -2.658 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.400 8.922 -2.446 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.801 8.682 -3.517 1.00 0.00 H new ATOM 708 N LEU A 50 -1.842 7.117 0.744 1.00 0.00 N ATOM 709 CA LEU A 50 -1.532 6.738 2.134 1.00 0.00 C ATOM 710 C LEU A 50 -1.524 7.994 3.013 1.00 0.00 C ATOM 711 O LEU A 50 -1.421 9.106 2.535 1.00 0.00 O ATOM 712 CB LEU A 50 -0.152 6.069 2.071 1.00 0.00 C ATOM 713 CG LEU A 50 0.582 6.127 3.400 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.226 4.884 4.194 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.086 6.144 3.128 1.00 0.00 C ATOM 0 H LEU A 50 -1.169 7.758 0.324 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.266 6.060 2.569 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.269 5.028 1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.451 6.557 1.305 1.00 0.00 H new ATOM 0 HG LEU A 50 0.301 7.020 3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.743 4.905 5.153 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.851 4.856 4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.530 3.997 3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.626 6.186 4.074 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.368 5.240 2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.337 7.018 2.528 1.00 0.00 H new ATOM 727 N SER A 51 -1.635 7.811 4.299 1.00 0.00 N ATOM 728 CA SER A 51 -1.641 8.953 5.236 1.00 0.00 C ATOM 729 C SER A 51 -0.410 8.834 6.135 1.00 0.00 C ATOM 730 O SER A 51 0.039 9.791 6.734 1.00 0.00 O ATOM 731 CB SER A 51 -2.913 8.889 6.087 1.00 0.00 C ATOM 732 OG SER A 51 -3.670 10.076 5.904 1.00 0.00 O ATOM 0 H SER A 51 -1.723 6.897 4.742 1.00 0.00 H new ATOM 0 HA SER A 51 -1.618 9.900 4.696 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.507 8.020 5.805 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.653 8.770 7.139 1.00 0.00 H new ATOM 0 HG SER A 51 -4.484 10.032 6.448 1.00 0.00 H new ATOM 738 N HIS A 52 0.138 7.648 6.224 1.00 0.00 N ATOM 739 CA HIS A 52 1.343 7.427 7.071 1.00 0.00 C ATOM 740 C HIS A 52 1.718 5.941 7.035 1.00 0.00 C ATOM 741 O HIS A 52 0.864 5.072 6.930 1.00 0.00 O ATOM 742 CB HIS A 52 1.033 7.840 8.509 1.00 0.00 C ATOM 743 CG HIS A 52 -0.098 6.998 9.025 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.049 6.372 10.259 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.309 6.660 8.478 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.200 5.694 10.412 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.005 5.836 9.357 1.00 0.00 N ATOM 0 H HIS A 52 -0.204 6.818 5.740 1.00 0.00 H new ATOM 0 HA HIS A 52 2.174 8.023 6.693 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.915 7.711 9.136 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.765 8.896 8.548 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.668 6.984 7.512 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.444 5.105 11.284 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.931 5.428 9.224 1.00 0.00 H new ATOM 755 N PHE A 53 2.988 5.638 7.120 1.00 0.00 N ATOM 756 CA PHE A 53 3.415 4.212 7.092 1.00 0.00 C ATOM 757 C PHE A 53 3.115 3.562 8.441 1.00 0.00 C ATOM 758 O PHE A 53 3.685 3.910 9.456 1.00 0.00 O ATOM 759 CB PHE A 53 4.913 4.122 6.813 1.00 0.00 C ATOM 760 CG PHE A 53 5.170 4.446 5.364 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.094 5.771 4.925 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.483 3.424 4.459 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.330 6.078 3.582 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.719 3.730 3.115 1.00 0.00 C ATOM 765 CZ PHE A 53 5.643 5.057 2.675 1.00 0.00 C ATOM 0 H PHE A 53 3.744 6.317 7.207 1.00 0.00 H new ATOM 0 HA PHE A 53 2.869 3.693 6.304 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.456 4.816 7.455 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.278 3.121 7.044 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.853 6.558 5.624 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.542 2.401 4.799 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.271 7.102 3.244 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.960 2.943 2.416 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.826 5.293 1.637 1.00 0.00 H new ATOM 775 N GLY A 54 2.221 2.621 8.452 1.00 0.00 N ATOM 776 CA GLY A 54 1.858 1.933 9.706 1.00 0.00 C ATOM 777 C GLY A 54 0.345 1.752 9.713 1.00 0.00 C ATOM 778 O GLY A 54 -0.340 2.146 8.789 1.00 0.00 O ATOM 0 H GLY A 54 1.719 2.296 7.626 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.359 0.967 9.771 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.177 2.517 10.569 1.00 0.00 H new ATOM 782 N LYS A 55 -0.182 1.186 10.742 1.00 0.00 N ATOM 783 CA LYS A 55 -1.616 1.001 10.832 1.00 0.00 C ATOM 784 C LYS A 55 -2.237 2.356 11.195 1.00 0.00 C ATOM 785 O LYS A 55 -1.678 3.120 11.956 1.00 0.00 O ATOM 786 CB LYS A 55 -1.854 -0.015 11.935 1.00 0.00 C ATOM 787 CG LYS A 55 -3.273 0.102 12.393 1.00 0.00 C ATOM 788 CD LYS A 55 -3.903 -1.285 12.531 1.00 0.00 C ATOM 789 CE LYS A 55 -3.152 -2.083 13.598 1.00 0.00 C ATOM 790 NZ LYS A 55 -3.933 -3.302 13.948 1.00 0.00 N ATOM 0 H LYS A 55 0.346 0.838 11.542 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.059 0.648 9.901 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.656 -1.023 11.570 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.172 0.163 12.767 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.312 0.623 13.350 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.844 0.699 11.682 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.954 -1.193 12.803 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.866 -1.810 11.576 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.165 -2.364 13.230 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.999 -1.469 14.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.423 -3.845 14.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.865 -3.023 14.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.057 -3.890 13.099 1.00 0.00 H new ATOM 804 N CYS A 56 -3.372 2.660 10.652 1.00 0.00 N ATOM 805 CA CYS A 56 -4.021 3.965 10.955 1.00 0.00 C ATOM 806 C CYS A 56 -4.589 3.943 12.375 1.00 0.00 C ATOM 807 O CYS A 56 -5.637 4.534 12.581 1.00 0.00 O ATOM 808 CB CYS A 56 -5.151 4.212 9.956 1.00 0.00 C ATOM 809 SG CYS A 56 -4.826 5.744 9.051 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.966 3.339 13.232 1.00 0.00 O ATOM 0 H CYS A 56 -3.886 2.061 10.006 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.283 4.763 10.877 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.227 3.375 9.262 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.105 4.280 10.479 1.00 0.00 H new