USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 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 51 SER OG : rot 130:sc= -8.49! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -17! C(o=-25!,f=-18!) USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= -0.469 USER MOD Set 2.2: A 33 ASN : amide:sc= -2.23! C(o=-2.3!,f=-7.9!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.409 K(o=-2.3,f=-3.1) USER MOD Set 3.1: A 26 SER OG : rot 173:sc= -0.19! USER MOD Set 3.2: A 49 THR OG1 : rot 15:sc= -1.67! USER MOD Set 4.1: A 11 TYR OH : rot -165:sc= -2.29! USER MOD Set 4.2: A 34 LYS NZ :NH3+ -110:sc= 0.64 (180deg=-0.226) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -109:sc= 1.03 (180deg=-0.411) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.21! C(o=-2.2!,f=-2.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 8:sc= 0.715 USER MOD Single : A 31 TYR OH : rot 143:sc= 0.00805 USER MOD Single : A 39 ASN : amide:sc= -2.55 K(o=-2.6,f=-7.7!) USER MOD Single : A 44 SER OG : rot -100:sc= 1.22 USER MOD Single : A 45 ASN : amide:sc= -0.246 K(o=-0.25,f=-1!) USER MOD Single : A 47 THR OG1 : rot -80:sc= 0.45 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.139 8.195 0.151 1.00 0.00 N ATOM 59 CA SER A 5 4.638 7.708 -1.166 1.00 0.00 C ATOM 60 C SER A 5 5.308 6.376 -1.507 1.00 0.00 C ATOM 61 O SER A 5 6.514 6.285 -1.609 1.00 0.00 O ATOM 62 CB SER A 5 4.970 8.738 -2.246 1.00 0.00 C ATOM 63 OG SER A 5 4.603 8.220 -3.518 1.00 0.00 O ATOM 0 HA SER A 5 3.558 7.567 -1.116 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.438 9.669 -2.052 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.035 8.970 -2.228 1.00 0.00 H new ATOM 0 HG SER A 5 4.813 8.879 -4.212 1.00 0.00 H new ATOM 69 N VAL A 6 4.534 5.340 -1.687 1.00 0.00 N ATOM 70 CA VAL A 6 5.129 4.018 -2.026 1.00 0.00 C ATOM 71 C VAL A 6 5.132 3.837 -3.545 1.00 0.00 C ATOM 72 O VAL A 6 4.394 4.486 -4.258 1.00 0.00 O ATOM 73 CB VAL A 6 4.304 2.904 -1.380 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.060 1.579 -1.495 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.074 3.235 0.097 1.00 0.00 C ATOM 0 H VAL A 6 3.517 5.353 -1.614 1.00 0.00 H new ATOM 0 HA VAL A 6 6.152 3.973 -1.652 1.00 0.00 H new ATOM 0 HB VAL A 6 3.343 2.819 -1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.473 0.784 -1.035 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.226 1.345 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.020 1.662 -0.986 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.486 2.443 0.560 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.035 3.318 0.605 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.537 4.180 0.179 1.00 0.00 H new ATOM 85 N ASP A 7 5.958 2.960 -4.047 1.00 0.00 N ATOM 86 CA ASP A 7 6.007 2.742 -5.519 1.00 0.00 C ATOM 87 C ASP A 7 5.155 1.525 -5.886 1.00 0.00 C ATOM 88 O ASP A 7 5.466 0.408 -5.527 1.00 0.00 O ATOM 89 CB ASP A 7 7.454 2.493 -5.952 1.00 0.00 C ATOM 90 CG ASP A 7 7.554 2.572 -7.477 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.787 3.317 -8.064 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.397 1.887 -8.032 1.00 0.00 O ATOM 0 H ASP A 7 6.600 2.386 -3.501 1.00 0.00 H new ATOM 0 HA ASP A 7 5.620 3.626 -6.026 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.113 3.231 -5.495 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.784 1.514 -5.606 1.00 0.00 H new ATOM 97 N CYS A 8 4.086 1.731 -6.605 1.00 0.00 N ATOM 98 CA CYS A 8 3.224 0.583 -6.998 1.00 0.00 C ATOM 99 C CYS A 8 3.020 0.611 -8.515 1.00 0.00 C ATOM 100 O CYS A 8 1.919 0.463 -9.007 1.00 0.00 O ATOM 101 CB CYS A 8 1.864 0.686 -6.297 1.00 0.00 C ATOM 102 SG CYS A 8 2.103 1.102 -4.552 1.00 0.00 S ATOM 0 H CYS A 8 3.773 2.644 -6.936 1.00 0.00 H new ATOM 0 HA CYS A 8 3.704 -0.350 -6.704 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.252 1.447 -6.781 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.327 -0.258 -6.385 1.00 0.00 H new ATOM 107 N SER A 9 4.075 0.807 -9.260 1.00 0.00 N ATOM 108 CA SER A 9 3.943 0.852 -10.745 1.00 0.00 C ATOM 109 C SER A 9 3.943 -0.570 -11.314 1.00 0.00 C ATOM 110 O SER A 9 4.073 -0.772 -12.505 1.00 0.00 O ATOM 111 CB SER A 9 5.113 1.639 -11.338 1.00 0.00 C ATOM 112 OG SER A 9 4.617 2.802 -11.987 1.00 0.00 O ATOM 0 H SER A 9 5.022 0.938 -8.904 1.00 0.00 H new ATOM 0 HA SER A 9 3.004 1.341 -11.005 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.814 1.919 -10.551 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.661 1.019 -12.047 1.00 0.00 H new ATOM 0 HG SER A 9 5.365 3.309 -12.366 1.00 0.00 H new ATOM 118 N GLU A 10 3.794 -1.552 -10.473 1.00 0.00 N ATOM 119 CA GLU A 10 3.779 -2.961 -10.963 1.00 0.00 C ATOM 120 C GLU A 10 2.542 -3.678 -10.416 1.00 0.00 C ATOM 121 O GLU A 10 2.317 -4.843 -10.679 1.00 0.00 O ATOM 122 CB GLU A 10 5.043 -3.677 -10.484 1.00 0.00 C ATOM 123 CG GLU A 10 5.023 -3.798 -8.957 1.00 0.00 C ATOM 124 CD GLU A 10 5.624 -2.534 -8.339 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.860 -1.593 -9.078 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.838 -2.531 -7.139 1.00 0.00 O ATOM 0 H GLU A 10 3.682 -1.442 -9.465 1.00 0.00 H new ATOM 0 HA GLU A 10 3.748 -2.970 -12.053 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.105 -4.667 -10.936 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.927 -3.126 -10.803 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.001 -3.937 -8.606 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.590 -4.674 -8.643 1.00 0.00 H new ATOM 133 N TYR A 11 1.740 -2.987 -9.653 1.00 0.00 N ATOM 134 CA TYR A 11 0.523 -3.600 -9.076 1.00 0.00 C ATOM 135 C TYR A 11 -0.602 -3.566 -10.118 1.00 0.00 C ATOM 136 O TYR A 11 -0.507 -2.866 -11.107 1.00 0.00 O ATOM 137 CB TYR A 11 0.154 -2.803 -7.820 1.00 0.00 C ATOM 138 CG TYR A 11 1.091 -3.218 -6.708 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.309 -2.550 -6.550 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.759 -4.280 -5.853 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.195 -2.933 -5.537 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.650 -4.668 -4.840 1.00 0.00 C ATOM 143 CZ TYR A 11 2.867 -3.992 -4.682 1.00 0.00 C ATOM 144 OH TYR A 11 3.747 -4.371 -3.690 1.00 0.00 O ATOM 0 H TYR A 11 1.884 -2.008 -9.405 1.00 0.00 H new ATOM 0 HA TYR A 11 0.688 -4.642 -8.804 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.239 -1.733 -8.010 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.881 -2.996 -7.537 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.567 -1.736 -7.212 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.181 -4.798 -5.974 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.133 -2.411 -5.415 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.398 -5.487 -4.183 1.00 0.00 H new ATOM 0 HH TYR A 11 3.494 -5.254 -3.348 1.00 0.00 H new ATOM 154 N PRO A 12 -1.617 -4.354 -9.881 1.00 0.00 N ATOM 155 CA PRO A 12 -1.724 -5.196 -8.680 1.00 0.00 C ATOM 156 C PRO A 12 -1.016 -6.539 -8.893 1.00 0.00 C ATOM 157 O PRO A 12 -0.831 -6.988 -10.007 1.00 0.00 O ATOM 158 CB PRO A 12 -3.237 -5.386 -8.524 1.00 0.00 C ATOM 159 CG PRO A 12 -3.862 -5.133 -9.924 1.00 0.00 C ATOM 160 CD PRO A 12 -2.759 -4.499 -10.797 1.00 0.00 C ATOM 0 HA PRO A 12 -1.257 -4.755 -7.799 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.467 -6.392 -8.173 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.641 -4.691 -7.788 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.215 -6.066 -10.364 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.724 -4.470 -9.848 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.510 -5.133 -11.648 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.073 -3.536 -11.199 1.00 0.00 H new ATOM 168 N LYS A 13 -0.619 -7.178 -7.825 1.00 0.00 N ATOM 169 CA LYS A 13 0.081 -8.489 -7.948 1.00 0.00 C ATOM 170 C LYS A 13 -0.788 -9.587 -7.325 1.00 0.00 C ATOM 171 O LYS A 13 -1.491 -9.343 -6.365 1.00 0.00 O ATOM 172 CB LYS A 13 1.430 -8.434 -7.217 1.00 0.00 C ATOM 173 CG LYS A 13 1.821 -6.982 -6.918 1.00 0.00 C ATOM 174 CD LYS A 13 3.322 -6.910 -6.617 1.00 0.00 C ATOM 175 CE LYS A 13 3.579 -7.370 -5.180 1.00 0.00 C ATOM 176 NZ LYS A 13 3.955 -8.812 -5.178 1.00 0.00 N ATOM 0 H LYS A 13 -0.750 -6.847 -6.869 1.00 0.00 H new ATOM 0 HA LYS A 13 0.253 -8.706 -9.002 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.369 -8.999 -6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.200 -8.906 -7.827 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.579 -6.346 -7.769 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.250 -6.608 -6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.874 -7.539 -7.315 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.682 -5.890 -6.753 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.376 -6.775 -4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.687 -7.215 -4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.178 -9.373 -4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.138 -9.124 -6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.812 -8.946 -4.605 1.00 0.00 H new ATOM 190 N PRO A 14 -0.712 -10.769 -7.890 1.00 0.00 N ATOM 191 CA PRO A 14 -1.483 -11.933 -7.409 1.00 0.00 C ATOM 192 C PRO A 14 -0.827 -12.546 -6.169 1.00 0.00 C ATOM 193 O PRO A 14 -1.151 -13.641 -5.756 1.00 0.00 O ATOM 194 CB PRO A 14 -1.433 -12.906 -8.589 1.00 0.00 C ATOM 195 CG PRO A 14 -0.194 -12.509 -9.427 1.00 0.00 C ATOM 196 CD PRO A 14 0.136 -11.051 -9.070 1.00 0.00 C ATOM 0 HA PRO A 14 -2.500 -11.676 -7.112 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.353 -13.936 -8.241 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.343 -12.841 -9.185 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.649 -13.162 -9.203 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.400 -12.609 -10.493 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.194 -10.926 -8.840 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.092 -10.377 -9.895 1.00 0.00 H new ATOM 204 N ALA A 15 0.090 -11.840 -5.576 1.00 0.00 N ATOM 205 CA ALA A 15 0.777 -12.358 -4.361 1.00 0.00 C ATOM 206 C ALA A 15 1.264 -11.173 -3.526 1.00 0.00 C ATOM 207 O ALA A 15 1.703 -10.171 -4.055 1.00 0.00 O ATOM 208 CB ALA A 15 1.973 -13.219 -4.774 1.00 0.00 C ATOM 0 H ALA A 15 0.397 -10.917 -5.883 1.00 0.00 H new ATOM 0 HA ALA A 15 0.086 -12.965 -3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.474 -13.597 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.626 -14.057 -5.378 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.671 -12.617 -5.355 1.00 0.00 H new ATOM 214 N CYS A 16 1.185 -11.271 -2.229 1.00 0.00 N ATOM 215 CA CYS A 16 1.637 -10.139 -1.374 1.00 0.00 C ATOM 216 C CYS A 16 2.878 -10.548 -0.580 1.00 0.00 C ATOM 217 O CYS A 16 2.951 -11.633 -0.037 1.00 0.00 O ATOM 218 CB CYS A 16 0.511 -9.753 -0.411 1.00 0.00 C ATOM 219 SG CYS A 16 -0.853 -9.022 -1.348 1.00 0.00 S ATOM 0 H CYS A 16 0.828 -12.083 -1.725 1.00 0.00 H new ATOM 0 HA CYS A 16 1.887 -9.286 -2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.164 -10.632 0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.879 -9.044 0.331 1.00 0.00 H new ATOM 224 N THR A 17 3.856 -9.685 -0.508 1.00 0.00 N ATOM 225 CA THR A 17 5.091 -10.019 0.251 1.00 0.00 C ATOM 226 C THR A 17 4.701 -10.530 1.638 1.00 0.00 C ATOM 227 O THR A 17 3.538 -10.608 1.975 1.00 0.00 O ATOM 228 CB THR A 17 5.961 -8.767 0.392 1.00 0.00 C ATOM 229 OG1 THR A 17 5.379 -7.893 1.350 1.00 0.00 O ATOM 230 CG2 THR A 17 6.059 -8.054 -0.958 1.00 0.00 C ATOM 0 H THR A 17 3.851 -8.763 -0.943 1.00 0.00 H new ATOM 0 HA THR A 17 5.652 -10.788 -0.280 1.00 0.00 H new ATOM 0 HB THR A 17 6.960 -9.055 0.721 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.936 -7.092 1.442 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.679 -7.163 -0.855 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.506 -8.724 -1.692 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.062 -7.766 -1.290 1.00 0.00 H new ATOM 238 N LEU A 18 5.662 -10.879 2.446 1.00 0.00 N ATOM 239 CA LEU A 18 5.329 -11.383 3.806 1.00 0.00 C ATOM 240 C LEU A 18 5.753 -10.354 4.854 1.00 0.00 C ATOM 241 O LEU A 18 5.112 -10.204 5.876 1.00 0.00 O ATOM 242 CB LEU A 18 6.056 -12.705 4.057 1.00 0.00 C ATOM 243 CG LEU A 18 5.666 -13.711 2.971 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.906 -14.102 2.166 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.070 -14.959 3.624 1.00 0.00 C ATOM 0 H LEU A 18 6.657 -10.838 2.226 1.00 0.00 H new ATOM 0 HA LEU A 18 4.253 -11.545 3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.134 -12.547 4.052 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.796 -13.095 5.041 1.00 0.00 H new ATOM 0 HG LEU A 18 4.930 -13.259 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.627 -14.818 1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.333 -13.214 1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.643 -14.553 2.830 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.792 -15.676 2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.807 -15.409 4.289 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.185 -14.682 4.198 1.00 0.00 H new ATOM 257 N GLU A 19 6.820 -9.638 4.613 1.00 0.00 N ATOM 258 CA GLU A 19 7.260 -8.614 5.601 1.00 0.00 C ATOM 259 C GLU A 19 6.033 -7.826 6.060 1.00 0.00 C ATOM 260 O GLU A 19 5.177 -7.488 5.268 1.00 0.00 O ATOM 261 CB GLU A 19 8.269 -7.669 4.945 1.00 0.00 C ATOM 262 CG GLU A 19 9.450 -8.479 4.408 1.00 0.00 C ATOM 263 CD GLU A 19 9.719 -8.090 2.952 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.528 -6.930 2.625 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.112 -8.958 2.191 1.00 0.00 O ATOM 0 H GLU A 19 7.402 -9.718 3.779 1.00 0.00 H new ATOM 0 HA GLU A 19 7.734 -9.095 6.456 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.793 -7.118 4.134 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.618 -6.933 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.337 -8.294 5.014 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.234 -9.545 4.476 1.00 0.00 H new ATOM 272 N TYR A 20 5.922 -7.543 7.329 1.00 0.00 N ATOM 273 CA TYR A 20 4.725 -6.796 7.805 1.00 0.00 C ATOM 274 C TYR A 20 4.941 -5.290 7.660 1.00 0.00 C ATOM 275 O TYR A 20 5.406 -4.625 8.564 1.00 0.00 O ATOM 276 CB TYR A 20 4.442 -7.128 9.272 1.00 0.00 C ATOM 277 CG TYR A 20 3.111 -6.526 9.662 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.014 -6.642 8.799 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.976 -5.847 10.878 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.782 -6.079 9.152 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.744 -5.282 11.232 1.00 0.00 C ATOM 282 CZ TYR A 20 0.646 -5.398 10.368 1.00 0.00 C ATOM 283 OH TYR A 20 -0.567 -4.840 10.714 1.00 0.00 O ATOM 0 H TYR A 20 6.600 -7.793 8.049 1.00 0.00 H new ATOM 0 HA TYR A 20 3.873 -7.095 7.195 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.424 -8.208 9.417 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.235 -6.734 9.908 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.119 -7.166 7.861 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.822 -5.759 11.544 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.064 -6.170 8.486 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.640 -4.757 12.170 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.490 -4.406 11.589 1.00 0.00 H new ATOM 293 N ARG A 21 4.575 -4.747 6.534 1.00 0.00 N ATOM 294 CA ARG A 21 4.721 -3.281 6.324 1.00 0.00 C ATOM 295 C ARG A 21 3.319 -2.685 6.210 1.00 0.00 C ATOM 296 O ARG A 21 2.845 -2.430 5.123 1.00 0.00 O ATOM 297 CB ARG A 21 5.497 -3.017 5.032 1.00 0.00 C ATOM 298 CG ARG A 21 6.843 -3.738 5.090 1.00 0.00 C ATOM 299 CD ARG A 21 7.879 -2.826 5.750 1.00 0.00 C ATOM 300 NE ARG A 21 7.856 -1.490 5.091 1.00 0.00 N ATOM 301 CZ ARG A 21 8.211 -0.429 5.760 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.140 -0.514 6.671 1.00 0.00 N ATOM 303 NH2 ARG A 21 7.638 0.717 5.516 1.00 0.00 N ATOM 0 H ARG A 21 4.179 -5.259 5.746 1.00 0.00 H new ATOM 0 HA ARG A 21 5.264 -2.830 7.155 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.923 -3.364 4.173 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.651 -1.946 4.900 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.747 -4.666 5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.167 -4.008 4.085 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.663 -2.723 6.813 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.872 -3.267 5.668 1.00 0.00 H new ATOM 0 HE ARG A 21 7.563 -1.406 4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.589 -1.410 6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.418 0.316 7.195 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.913 0.783 4.802 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.915 1.548 6.039 1.00 0.00 H new ATOM 317 N PRO A 22 2.690 -2.500 7.339 1.00 0.00 N ATOM 318 CA PRO A 22 1.320 -1.968 7.398 1.00 0.00 C ATOM 319 C PRO A 22 1.267 -0.521 6.942 1.00 0.00 C ATOM 320 O PRO A 22 1.690 0.369 7.640 1.00 0.00 O ATOM 321 CB PRO A 22 0.932 -2.108 8.876 1.00 0.00 C ATOM 322 CG PRO A 22 2.258 -2.221 9.659 1.00 0.00 C ATOM 323 CD PRO A 22 3.298 -2.764 8.660 1.00 0.00 C ATOM 0 HA PRO A 22 0.636 -2.500 6.736 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.354 -1.246 9.210 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.310 -2.989 9.034 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.563 -1.251 10.051 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.151 -2.890 10.513 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.257 -2.258 8.767 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.480 -3.828 8.811 1.00 0.00 H new ATOM 331 N LEU A 23 0.744 -0.277 5.772 1.00 0.00 N ATOM 332 CA LEU A 23 0.654 1.117 5.287 1.00 0.00 C ATOM 333 C LEU A 23 -0.820 1.509 5.268 1.00 0.00 C ATOM 334 O LEU A 23 -1.621 0.895 4.591 1.00 0.00 O ATOM 335 CB LEU A 23 1.240 1.196 3.873 1.00 0.00 C ATOM 336 CG LEU A 23 2.383 0.184 3.737 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.680 -0.068 2.263 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.632 0.729 4.427 1.00 0.00 C ATOM 0 H LEU A 23 0.377 -0.985 5.136 1.00 0.00 H new ATOM 0 HA LEU A 23 1.212 1.793 5.934 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.466 0.988 3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.606 2.203 3.675 1.00 0.00 H new ATOM 0 HG LEU A 23 2.089 -0.755 4.207 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.493 -0.788 2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.789 -0.464 1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.970 0.868 1.785 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.445 0.009 4.330 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.924 1.670 3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.420 0.897 5.483 1.00 0.00 H new ATOM 350 N CYS A 24 -1.201 2.520 6.002 1.00 0.00 N ATOM 351 CA CYS A 24 -2.640 2.906 5.983 1.00 0.00 C ATOM 352 C CYS A 24 -2.886 3.710 4.718 1.00 0.00 C ATOM 353 O CYS A 24 -1.969 4.226 4.111 1.00 0.00 O ATOM 354 CB CYS A 24 -3.017 3.736 7.214 1.00 0.00 C ATOM 355 SG CYS A 24 -4.816 3.917 7.296 1.00 0.00 S ATOM 0 H CYS A 24 -0.595 3.083 6.600 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.257 2.008 6.001 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.648 3.252 8.118 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.545 4.717 7.162 1.00 0.00 H new ATOM 360 N GLY A 25 -4.104 3.796 4.293 1.00 0.00 N ATOM 361 CA GLY A 25 -4.389 4.541 3.042 1.00 0.00 C ATOM 362 C GLY A 25 -5.357 5.683 3.293 1.00 0.00 C ATOM 363 O GLY A 25 -5.919 5.811 4.361 1.00 0.00 O ATOM 0 H GLY A 25 -4.916 3.385 4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.459 4.933 2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.807 3.863 2.299 1.00 0.00 H new ATOM 367 N SER A 26 -5.533 6.544 2.324 1.00 0.00 N ATOM 368 CA SER A 26 -6.442 7.703 2.531 1.00 0.00 C ATOM 369 C SER A 26 -7.892 7.219 2.675 1.00 0.00 C ATOM 370 O SER A 26 -8.789 7.996 2.934 1.00 0.00 O ATOM 371 CB SER A 26 -6.325 8.655 1.336 1.00 0.00 C ATOM 372 OG SER A 26 -5.045 8.500 0.745 1.00 0.00 O ATOM 0 H SER A 26 -5.089 6.493 1.407 1.00 0.00 H new ATOM 0 HA SER A 26 -6.158 8.226 3.444 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.105 8.440 0.606 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.467 9.686 1.661 1.00 0.00 H new ATOM 0 HG SER A 26 -5.001 9.025 -0.082 1.00 0.00 H new ATOM 378 N ASP A 27 -8.130 5.942 2.517 1.00 0.00 N ATOM 379 CA ASP A 27 -9.524 5.423 2.654 1.00 0.00 C ATOM 380 C ASP A 27 -9.805 5.071 4.118 1.00 0.00 C ATOM 381 O ASP A 27 -10.906 4.700 4.474 1.00 0.00 O ATOM 382 CB ASP A 27 -9.709 4.177 1.781 1.00 0.00 C ATOM 383 CG ASP A 27 -8.436 3.326 1.798 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.731 3.367 2.794 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.191 2.647 0.816 1.00 0.00 O ATOM 0 H ASP A 27 -7.423 5.239 2.300 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.222 6.194 2.327 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.552 3.590 2.146 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.944 4.472 0.758 1.00 0.00 H new ATOM 390 N ASN A 28 -8.819 5.197 4.969 1.00 0.00 N ATOM 391 CA ASN A 28 -9.014 4.890 6.418 1.00 0.00 C ATOM 392 C ASN A 28 -8.897 3.382 6.677 1.00 0.00 C ATOM 393 O ASN A 28 -9.328 2.894 7.703 1.00 0.00 O ATOM 394 CB ASN A 28 -10.394 5.377 6.870 1.00 0.00 C ATOM 395 CG ASN A 28 -10.693 6.736 6.233 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.842 7.601 6.193 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.877 6.961 5.732 1.00 0.00 N ATOM 0 H ASN A 28 -7.878 5.502 4.719 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.237 5.404 6.984 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.158 4.654 6.584 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.424 5.459 7.957 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.088 7.864 5.307 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.592 6.234 5.766 1.00 0.00 H new ATOM 404 N LYS A 29 -8.314 2.636 5.776 1.00 0.00 N ATOM 405 CA LYS A 29 -8.179 1.164 6.018 1.00 0.00 C ATOM 406 C LYS A 29 -6.696 0.799 6.134 1.00 0.00 C ATOM 407 O LYS A 29 -5.847 1.404 5.509 1.00 0.00 O ATOM 408 CB LYS A 29 -8.815 0.371 4.871 1.00 0.00 C ATOM 409 CG LYS A 29 -8.820 1.211 3.596 1.00 0.00 C ATOM 410 CD LYS A 29 -9.682 0.524 2.535 1.00 0.00 C ATOM 411 CE LYS A 29 -11.162 0.746 2.855 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.939 0.815 1.586 1.00 0.00 N ATOM 0 H LYS A 29 -7.929 2.973 4.894 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.694 0.912 6.945 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.261 -0.553 4.706 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.834 0.089 5.134 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.209 2.207 3.806 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.802 1.337 3.227 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.449 0.923 1.548 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.461 -0.543 2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.536 -0.066 3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.288 1.668 3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.945 0.966 1.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.588 1.604 1.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.828 -0.076 1.062 1.00 0.00 H new ATOM 426 N THR A 30 -6.376 -0.183 6.937 1.00 0.00 N ATOM 427 CA THR A 30 -4.947 -0.581 7.099 1.00 0.00 C ATOM 428 C THR A 30 -4.591 -1.674 6.093 1.00 0.00 C ATOM 429 O THR A 30 -5.333 -2.616 5.895 1.00 0.00 O ATOM 430 CB THR A 30 -4.711 -1.130 8.510 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.977 -0.120 9.472 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.255 -1.588 8.634 1.00 0.00 C ATOM 0 H THR A 30 -7.042 -0.725 7.487 1.00 0.00 H new ATOM 0 HA THR A 30 -4.325 0.298 6.932 1.00 0.00 H new ATOM 0 HB THR A 30 -5.378 -1.973 8.688 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.374 0.658 9.028 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.081 -1.980 9.636 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.055 -2.368 7.900 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.591 -0.742 8.455 1.00 0.00 H new ATOM 440 N TYR A 31 -3.449 -1.569 5.475 1.00 0.00 N ATOM 441 CA TYR A 31 -3.028 -2.613 4.504 1.00 0.00 C ATOM 442 C TYR A 31 -1.927 -3.452 5.157 1.00 0.00 C ATOM 443 O TYR A 31 -0.860 -2.957 5.454 1.00 0.00 O ATOM 444 CB TYR A 31 -2.525 -1.929 3.233 1.00 0.00 C ATOM 445 CG TYR A 31 -3.710 -1.334 2.512 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.705 -2.172 1.995 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.822 0.054 2.373 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.810 -1.622 1.334 1.00 0.00 C ATOM 449 CE2 TYR A 31 -4.928 0.605 1.715 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.921 -0.234 1.195 1.00 0.00 C ATOM 451 OH TYR A 31 -7.011 0.309 0.544 1.00 0.00 O ATOM 0 H TYR A 31 -2.788 -0.803 5.601 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.858 -3.266 4.235 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.802 -1.152 3.481 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.013 -2.647 2.593 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.620 -3.243 2.106 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.055 0.700 2.773 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.576 -2.268 0.932 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.015 1.676 1.609 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.275 1.142 0.987 1.00 0.00 H new ATOM 461 N GLY A 32 -2.206 -4.710 5.413 1.00 0.00 N ATOM 462 CA GLY A 32 -1.216 -5.606 6.085 1.00 0.00 C ATOM 463 C GLY A 32 0.208 -5.213 5.713 1.00 0.00 C ATOM 464 O GLY A 32 0.990 -4.814 6.552 1.00 0.00 O ATOM 0 H GLY A 32 -3.092 -5.158 5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.343 -5.550 7.166 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.400 -6.641 5.796 1.00 0.00 H new ATOM 468 N ASN A 33 0.555 -5.312 4.465 1.00 0.00 N ATOM 469 CA ASN A 33 1.935 -4.927 4.064 1.00 0.00 C ATOM 470 C ASN A 33 1.899 -4.099 2.795 1.00 0.00 C ATOM 471 O ASN A 33 0.877 -3.582 2.391 1.00 0.00 O ATOM 472 CB ASN A 33 2.806 -6.163 3.834 1.00 0.00 C ATOM 473 CG ASN A 33 2.283 -6.963 2.643 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.368 -6.543 1.968 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.837 -8.108 2.353 1.00 0.00 N ATOM 0 H ASN A 33 -0.048 -5.639 3.710 1.00 0.00 H new ATOM 0 HA ASN A 33 2.366 -4.339 4.875 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.838 -5.861 3.654 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.808 -6.787 4.728 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.500 -8.651 1.558 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.607 -8.461 2.922 1.00 0.00 H new ATOM 482 N LYS A 34 3.029 -3.955 2.181 1.00 0.00 N ATOM 483 CA LYS A 34 3.120 -3.149 0.951 1.00 0.00 C ATOM 484 C LYS A 34 2.156 -3.675 -0.123 1.00 0.00 C ATOM 485 O LYS A 34 1.408 -2.923 -0.699 1.00 0.00 O ATOM 486 CB LYS A 34 4.575 -3.187 0.468 1.00 0.00 C ATOM 487 CG LYS A 34 4.786 -4.292 -0.576 1.00 0.00 C ATOM 488 CD LYS A 34 6.242 -4.274 -1.048 1.00 0.00 C ATOM 489 CE LYS A 34 6.292 -4.076 -2.564 1.00 0.00 C ATOM 490 NZ LYS A 34 5.764 -2.725 -2.906 1.00 0.00 N ATOM 0 H LYS A 34 3.909 -4.371 2.487 1.00 0.00 H new ATOM 0 HA LYS A 34 2.828 -2.119 1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.843 -2.222 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.238 -3.354 1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.543 -5.264 -0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.116 -4.141 -1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.786 -3.472 -0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.733 -5.209 -0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.317 -4.179 -2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.702 -4.846 -3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.846 -2.822 -3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.644 -2.169 -2.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.434 -2.240 -3.537 1.00 0.00 H new ATOM 504 N CYS A 35 2.165 -4.948 -0.410 1.00 0.00 N ATOM 505 CA CYS A 35 1.246 -5.474 -1.455 1.00 0.00 C ATOM 506 C CYS A 35 -0.200 -5.102 -1.119 1.00 0.00 C ATOM 507 O CYS A 35 -0.989 -4.804 -1.992 1.00 0.00 O ATOM 508 CB CYS A 35 1.380 -6.998 -1.534 1.00 0.00 C ATOM 509 SG CYS A 35 0.048 -7.678 -2.555 1.00 0.00 S ATOM 0 H CYS A 35 2.767 -5.643 0.032 1.00 0.00 H new ATOM 0 HA CYS A 35 1.511 -5.034 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.348 -7.266 -1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.340 -7.428 -0.533 1.00 0.00 H new ATOM 514 N ASN A 36 -0.557 -5.119 0.133 1.00 0.00 N ATOM 515 CA ASN A 36 -1.953 -4.769 0.509 1.00 0.00 C ATOM 516 C ASN A 36 -2.184 -3.272 0.284 1.00 0.00 C ATOM 517 O ASN A 36 -3.278 -2.845 -0.022 1.00 0.00 O ATOM 518 CB ASN A 36 -2.185 -5.106 1.983 1.00 0.00 C ATOM 519 CG ASN A 36 -2.521 -6.593 2.118 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.674 -6.957 2.248 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.557 -7.472 2.091 1.00 0.00 N ATOM 0 H ASN A 36 0.057 -5.360 0.911 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.648 -5.339 -0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.295 -4.869 2.566 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.999 -4.500 2.382 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.770 -8.466 2.179 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.590 -7.166 1.982 1.00 0.00 H new ATOM 528 N PHE A 37 -1.162 -2.473 0.436 1.00 0.00 N ATOM 529 CA PHE A 37 -1.335 -1.006 0.235 1.00 0.00 C ATOM 530 C PHE A 37 -1.468 -0.690 -1.248 1.00 0.00 C ATOM 531 O PHE A 37 -2.389 -0.033 -1.692 1.00 0.00 O ATOM 532 CB PHE A 37 -0.117 -0.250 0.781 1.00 0.00 C ATOM 533 CG PHE A 37 -0.284 1.198 0.447 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.514 1.808 0.640 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.776 1.904 -0.108 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.697 3.146 0.271 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.609 3.243 -0.472 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.632 3.865 -0.287 1.00 0.00 C ATOM 0 H PHE A 37 -0.220 -2.771 0.689 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.236 -0.695 0.764 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.036 -0.385 1.860 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.801 -0.639 0.341 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.331 1.251 1.075 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.729 1.418 -0.258 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.656 3.622 0.416 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.435 3.796 -0.895 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.768 4.897 -0.574 1.00 0.00 H new ATOM 548 N CYS A 38 -0.526 -1.141 -1.994 1.00 0.00 N ATOM 549 CA CYS A 38 -0.514 -0.883 -3.460 1.00 0.00 C ATOM 550 C CYS A 38 -1.789 -1.439 -4.089 1.00 0.00 C ATOM 551 O CYS A 38 -2.477 -0.752 -4.803 1.00 0.00 O ATOM 552 CB CYS A 38 0.704 -1.559 -4.096 1.00 0.00 C ATOM 553 SG CYS A 38 2.213 -0.684 -3.608 1.00 0.00 S ATOM 0 H CYS A 38 0.261 -1.693 -1.653 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.461 0.192 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.759 -2.601 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.607 -1.558 -5.182 1.00 0.00 H new ATOM 558 N ASN A 39 -2.115 -2.674 -3.825 1.00 0.00 N ATOM 559 CA ASN A 39 -3.358 -3.253 -4.413 1.00 0.00 C ATOM 560 C ASN A 39 -4.500 -2.245 -4.267 1.00 0.00 C ATOM 561 O ASN A 39 -5.449 -2.252 -5.025 1.00 0.00 O ATOM 562 CB ASN A 39 -3.713 -4.548 -3.680 1.00 0.00 C ATOM 563 CG ASN A 39 -2.683 -5.627 -4.025 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.557 -5.321 -4.366 1.00 0.00 O ATOM 565 ND2 ASN A 39 -3.024 -6.884 -3.952 1.00 0.00 N ATOM 0 H ASN A 39 -1.578 -3.306 -3.231 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.200 -3.471 -5.469 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.730 -4.377 -2.604 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.712 -4.878 -3.966 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.346 -7.611 -4.181 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.969 -7.140 -3.666 1.00 0.00 H new ATOM 572 N ALA A 40 -4.405 -1.367 -3.309 1.00 0.00 N ATOM 573 CA ALA A 40 -5.470 -0.345 -3.128 1.00 0.00 C ATOM 574 C ALA A 40 -5.219 0.813 -4.096 1.00 0.00 C ATOM 575 O ALA A 40 -6.114 1.276 -4.776 1.00 0.00 O ATOM 576 CB ALA A 40 -5.426 0.168 -1.690 1.00 0.00 C ATOM 0 H ALA A 40 -3.634 -1.314 -2.643 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.448 -0.781 -3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.204 0.918 -1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.592 -0.661 -1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.451 0.614 -1.492 1.00 0.00 H new ATOM 582 N VAL A 41 -4.001 1.275 -4.169 1.00 0.00 N ATOM 583 CA VAL A 41 -3.676 2.396 -5.099 1.00 0.00 C ATOM 584 C VAL A 41 -4.036 1.982 -6.528 1.00 0.00 C ATOM 585 O VAL A 41 -4.355 2.797 -7.371 1.00 0.00 O ATOM 586 CB VAL A 41 -2.177 2.677 -5.033 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.843 3.870 -5.928 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.777 2.985 -3.588 1.00 0.00 C ATOM 0 H VAL A 41 -3.214 0.924 -3.623 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.238 3.286 -4.815 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.626 1.802 -5.379 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.773 4.071 -5.881 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.125 3.644 -6.956 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.392 4.747 -5.585 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.707 3.186 -3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.325 3.859 -3.237 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.014 2.130 -2.955 1.00 0.00 H new ATOM 598 N VAL A 42 -3.970 0.710 -6.796 1.00 0.00 N ATOM 599 CA VAL A 42 -4.284 0.192 -8.156 1.00 0.00 C ATOM 600 C VAL A 42 -5.782 -0.079 -8.263 1.00 0.00 C ATOM 601 O VAL A 42 -6.361 -0.021 -9.330 1.00 0.00 O ATOM 602 CB VAL A 42 -3.512 -1.114 -8.384 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.016 -0.838 -8.307 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.877 -2.135 -7.307 1.00 0.00 C ATOM 0 H VAL A 42 -3.707 -0.006 -6.119 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.995 0.928 -8.907 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.773 -1.510 -9.366 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.466 -1.765 -8.469 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.740 -0.114 -9.073 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.770 -0.437 -7.324 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.323 -3.058 -7.478 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.622 -1.736 -6.326 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.947 -2.340 -7.348 1.00 0.00 H new ATOM 614 N GLU A 43 -6.414 -0.371 -7.163 1.00 0.00 N ATOM 615 CA GLU A 43 -7.879 -0.646 -7.199 1.00 0.00 C ATOM 616 C GLU A 43 -8.647 0.656 -6.974 1.00 0.00 C ATOM 617 O GLU A 43 -9.845 0.655 -6.772 1.00 0.00 O ATOM 618 CB GLU A 43 -8.246 -1.657 -6.108 1.00 0.00 C ATOM 619 CG GLU A 43 -9.389 -2.546 -6.601 1.00 0.00 C ATOM 620 CD GLU A 43 -10.710 -2.053 -6.008 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.663 -1.224 -5.114 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.747 -2.512 -6.459 1.00 0.00 O ATOM 0 H GLU A 43 -5.982 -0.432 -6.241 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.144 -1.060 -8.172 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.379 -2.267 -5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.543 -1.135 -5.198 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.437 -2.525 -7.690 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.211 -3.581 -6.309 1.00 0.00 H new ATOM 629 N SER A 44 -7.965 1.769 -7.001 1.00 0.00 N ATOM 630 CA SER A 44 -8.664 3.070 -6.783 1.00 0.00 C ATOM 631 C SER A 44 -8.233 4.083 -7.848 1.00 0.00 C ATOM 632 O SER A 44 -8.508 5.261 -7.739 1.00 0.00 O ATOM 633 CB SER A 44 -8.307 3.608 -5.396 1.00 0.00 C ATOM 634 OG SER A 44 -6.898 3.762 -5.299 1.00 0.00 O ATOM 0 H SER A 44 -6.960 1.835 -7.163 1.00 0.00 H new ATOM 0 HA SER A 44 -9.741 2.915 -6.854 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.801 4.565 -5.226 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.663 2.924 -4.626 1.00 0.00 H new ATOM 0 HG SER A 44 -6.518 2.998 -4.818 1.00 0.00 H new ATOM 640 N ASN A 45 -7.561 3.639 -8.876 1.00 0.00 N ATOM 641 CA ASN A 45 -7.114 4.581 -9.942 1.00 0.00 C ATOM 642 C ASN A 45 -6.055 5.531 -9.375 1.00 0.00 C ATOM 643 O ASN A 45 -5.650 6.478 -10.019 1.00 0.00 O ATOM 644 CB ASN A 45 -8.306 5.393 -10.460 1.00 0.00 C ATOM 645 CG ASN A 45 -8.804 4.787 -11.774 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.018 4.376 -12.604 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.088 4.715 -12.001 1.00 0.00 N ATOM 0 H ASN A 45 -7.302 2.664 -9.024 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.688 4.009 -10.766 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.107 5.394 -9.721 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.013 6.431 -10.614 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.430 4.314 -12.874 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.749 5.060 -11.305 1.00 0.00 H new ATOM 654 N GLY A 46 -5.601 5.283 -8.177 1.00 0.00 N ATOM 655 CA GLY A 46 -4.562 6.165 -7.568 1.00 0.00 C ATOM 656 C GLY A 46 -5.225 7.370 -6.898 1.00 0.00 C ATOM 657 O GLY A 46 -4.568 8.316 -6.515 1.00 0.00 O ATOM 0 H GLY A 46 -5.905 4.505 -7.591 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.982 5.605 -6.835 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.865 6.503 -8.335 1.00 0.00 H new ATOM 661 N THR A 47 -6.518 7.337 -6.739 1.00 0.00 N ATOM 662 CA THR A 47 -7.217 8.475 -6.078 1.00 0.00 C ATOM 663 C THR A 47 -7.103 8.313 -4.560 1.00 0.00 C ATOM 664 O THR A 47 -7.551 9.146 -3.798 1.00 0.00 O ATOM 665 CB THR A 47 -8.692 8.476 -6.482 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.358 7.395 -5.845 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.804 8.326 -7.999 1.00 0.00 C ATOM 0 H THR A 47 -7.122 6.571 -7.038 1.00 0.00 H new ATOM 0 HA THR A 47 -6.761 9.416 -6.385 1.00 0.00 H new ATOM 0 HB THR A 47 -9.153 9.415 -6.176 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.178 6.566 -6.335 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.855 8.327 -8.288 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.293 9.157 -8.485 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.344 7.387 -8.307 1.00 0.00 H new ATOM 675 N LEU A 48 -6.506 7.239 -4.121 1.00 0.00 N ATOM 676 CA LEU A 48 -6.349 6.990 -2.675 1.00 0.00 C ATOM 677 C LEU A 48 -5.176 7.813 -2.147 1.00 0.00 C ATOM 678 O LEU A 48 -5.349 8.841 -1.527 1.00 0.00 O ATOM 679 CB LEU A 48 -6.075 5.486 -2.516 1.00 0.00 C ATOM 680 CG LEU A 48 -5.204 5.196 -1.294 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.030 4.422 -0.294 1.00 0.00 C ATOM 682 CD2 LEU A 48 -3.988 4.368 -1.717 1.00 0.00 C ATOM 0 H LEU A 48 -6.115 6.514 -4.722 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.238 7.277 -2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.021 4.952 -2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.582 5.109 -3.412 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.856 6.128 -0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.426 4.205 0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.897 5.015 -0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.364 3.487 -0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.367 4.162 -0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.323 3.428 -2.155 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.407 4.924 -2.452 1.00 0.00 H new ATOM 694 N THR A 49 -3.994 7.311 -2.368 1.00 0.00 N ATOM 695 CA THR A 49 -2.743 7.946 -1.897 1.00 0.00 C ATOM 696 C THR A 49 -2.394 7.365 -0.539 1.00 0.00 C ATOM 697 O THR A 49 -3.250 7.126 0.288 1.00 0.00 O ATOM 698 CB THR A 49 -2.876 9.461 -1.794 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.504 9.809 -0.568 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.684 10.012 -2.973 1.00 0.00 C ATOM 0 H THR A 49 -3.844 6.443 -2.882 1.00 0.00 H new ATOM 0 HA THR A 49 -1.954 7.742 -2.620 1.00 0.00 H new ATOM 0 HB THR A 49 -1.879 9.901 -1.823 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.499 9.035 0.033 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.768 11.095 -2.882 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.180 9.765 -3.907 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.680 9.569 -2.970 1.00 0.00 H new ATOM 708 N LEU A 50 -1.143 7.121 -0.299 1.00 0.00 N ATOM 709 CA LEU A 50 -0.747 6.548 0.994 1.00 0.00 C ATOM 710 C LEU A 50 -1.144 7.529 2.092 1.00 0.00 C ATOM 711 O LEU A 50 -1.237 8.720 1.870 1.00 0.00 O ATOM 712 CB LEU A 50 0.769 6.336 0.965 1.00 0.00 C ATOM 713 CG LEU A 50 1.346 6.283 2.376 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.069 4.913 2.988 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.852 6.509 2.289 1.00 0.00 C ATOM 0 H LEU A 50 -0.378 7.297 -0.951 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.238 5.594 1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.999 5.409 0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.241 7.144 0.406 1.00 0.00 H new ATOM 0 HG LEU A 50 0.887 7.050 3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.481 4.875 3.996 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.007 4.744 3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.535 4.140 2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.283 6.475 3.289 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.302 5.730 1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.048 7.484 1.842 1.00 0.00 H new ATOM 727 N SER A 51 -1.382 7.045 3.268 1.00 0.00 N ATOM 728 CA SER A 51 -1.767 7.917 4.366 1.00 0.00 C ATOM 729 C SER A 51 -0.536 8.144 5.244 1.00 0.00 C ATOM 730 O SER A 51 -0.147 9.256 5.539 1.00 0.00 O ATOM 731 CB SER A 51 -2.837 7.200 5.175 1.00 0.00 C ATOM 732 OG SER A 51 -2.245 6.294 6.049 1.00 0.00 O ATOM 0 H SER A 51 -1.321 6.055 3.508 1.00 0.00 H new ATOM 0 HA SER A 51 -2.146 8.872 4.003 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.428 7.925 5.735 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.522 6.679 4.506 1.00 0.00 H new ATOM 0 HG SER A 51 -2.603 6.428 6.951 1.00 0.00 H new ATOM 738 N HIS A 52 0.066 7.068 5.650 1.00 0.00 N ATOM 739 CA HIS A 52 1.281 7.131 6.507 1.00 0.00 C ATOM 740 C HIS A 52 1.863 5.716 6.616 1.00 0.00 C ATOM 741 O HIS A 52 1.150 4.733 6.502 1.00 0.00 O ATOM 742 CB HIS A 52 0.890 7.614 7.905 1.00 0.00 C ATOM 743 CG HIS A 52 0.026 6.562 8.536 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.110 6.416 9.908 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.744 5.578 7.980 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.935 5.371 10.120 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.347 4.828 8.979 1.00 0.00 N ATOM 0 H HIS A 52 -0.239 6.122 5.419 1.00 0.00 H new ATOM 0 HA HIS A 52 2.011 7.816 6.076 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.780 7.789 8.510 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.354 8.561 7.845 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.332 6.992 10.624 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.865 5.410 6.920 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.226 5.018 11.098 1.00 0.00 H new ATOM 755 N PHE A 53 3.140 5.592 6.844 1.00 0.00 N ATOM 756 CA PHE A 53 3.727 4.233 6.966 1.00 0.00 C ATOM 757 C PHE A 53 3.401 3.661 8.344 1.00 0.00 C ATOM 758 O PHE A 53 3.920 4.095 9.353 1.00 0.00 O ATOM 759 CB PHE A 53 5.236 4.299 6.794 1.00 0.00 C ATOM 760 CG PHE A 53 5.561 4.739 5.388 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.659 3.794 4.359 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.763 6.094 5.115 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.962 4.208 3.057 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.066 6.508 3.815 1.00 0.00 C ATOM 765 CZ PHE A 53 6.166 5.567 2.785 1.00 0.00 C ATOM 0 H PHE A 53 3.796 6.366 6.950 1.00 0.00 H new ATOM 0 HA PHE A 53 3.306 3.593 6.191 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.665 4.996 7.513 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.679 3.323 6.993 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.501 2.747 4.570 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.685 6.822 5.909 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.039 3.480 2.263 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.223 7.556 3.605 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.400 5.888 1.781 1.00 0.00 H new ATOM 775 N GLY A 54 2.541 2.690 8.385 1.00 0.00 N ATOM 776 CA GLY A 54 2.156 2.069 9.671 1.00 0.00 C ATOM 777 C GLY A 54 0.696 1.636 9.582 1.00 0.00 C ATOM 778 O GLY A 54 0.046 1.799 8.568 1.00 0.00 O ATOM 0 H GLY A 54 2.081 2.294 7.565 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.793 1.211 9.883 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.292 2.777 10.489 1.00 0.00 H new ATOM 782 N LYS A 55 0.177 1.106 10.637 1.00 0.00 N ATOM 783 CA LYS A 55 -1.253 0.676 10.630 1.00 0.00 C ATOM 784 C LYS A 55 -2.134 1.873 10.991 1.00 0.00 C ATOM 785 O LYS A 55 -1.803 2.659 11.856 1.00 0.00 O ATOM 786 CB LYS A 55 -1.498 -0.463 11.636 1.00 0.00 C ATOM 787 CG LYS A 55 -0.294 -0.642 12.566 1.00 0.00 C ATOM 788 CD LYS A 55 -0.584 -1.760 13.569 1.00 0.00 C ATOM 789 CE LYS A 55 0.730 -2.258 14.173 1.00 0.00 C ATOM 790 NZ LYS A 55 0.756 -1.950 15.630 1.00 0.00 N ATOM 0 H LYS A 55 0.674 0.947 11.513 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.501 0.308 9.634 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.389 -0.247 12.226 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.689 -1.392 11.099 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.596 -0.883 11.984 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.087 0.289 13.093 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.243 -1.394 14.357 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.103 -2.581 13.074 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.831 -3.332 14.016 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.575 -1.782 13.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.650 -2.289 16.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.679 -0.922 15.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.042 -2.424 16.099 1.00 0.00 H new ATOM 804 N CYS A 56 -3.251 2.021 10.328 1.00 0.00 N ATOM 805 CA CYS A 56 -4.150 3.173 10.627 1.00 0.00 C ATOM 806 C CYS A 56 -4.247 3.365 12.142 1.00 0.00 C ATOM 807 O CYS A 56 -4.987 2.624 12.767 1.00 0.00 O ATOM 808 CB CYS A 56 -5.549 2.907 10.061 1.00 0.00 C ATOM 809 SG CYS A 56 -5.423 2.312 8.355 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.578 4.249 12.650 1.00 0.00 O ATOM 0 H CYS A 56 -3.579 1.394 9.593 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.741 4.072 10.166 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.065 2.169 10.675 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.143 3.820 10.094 1.00 0.00 H new