USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 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 33 ASN : amide:sc= -7.17! C(o=-7.8!,f=-13!) USER MOD Set 1.2: A 36 ASN : amide:sc= -0.594 K(o=-7.8,f=-7.2) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 51 SER OG : rot 180:sc= -0.0436 USER MOD Set 3.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 55 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.297) USER MOD Set 4.1: A 11 TYR OH : rot -130:sc= -3.28! USER MOD Set 4.2: A 34 LYS NZ :NH3+ 175:sc= 0.00433 (180deg=0) 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+ -172:sc= 0 (180deg=-0.0297) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.032 USER MOD Single : A 28 ASN : amide:sc= -0.9 X(o=-0.9,f=-0.43) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 8:sc= 1.32 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.0159 USER MOD Single : A 39 ASN : amide:sc= -1.39 K(o=-1.4,f=-4.1!) USER MOD Single : A 44 SER OG : rot -74:sc= 1.1 USER MOD Single : A 45 ASN : amide:sc= -7.34! C(o=-7.3!,f=-8.1!) USER MOD Single : A 47 THR OG1 : rot -37:sc= 0.116 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -9.93! C(o=-9.9!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.613 8.389 -0.140 1.00 0.00 N ATOM 59 CA SER A 5 4.441 8.193 -1.607 1.00 0.00 C ATOM 60 C SER A 5 4.881 6.776 -1.981 1.00 0.00 C ATOM 61 O SER A 5 6.052 6.455 -1.960 1.00 0.00 O ATOM 62 CB SER A 5 5.294 9.212 -2.363 1.00 0.00 C ATOM 63 OG SER A 5 4.493 9.860 -3.343 1.00 0.00 O ATOM 0 HA SER A 5 3.394 8.333 -1.875 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.705 9.946 -1.669 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.139 8.715 -2.838 1.00 0.00 H new ATOM 0 HG SER A 5 5.036 10.515 -3.828 1.00 0.00 H new ATOM 69 N VAL A 6 3.953 5.926 -2.323 1.00 0.00 N ATOM 70 CA VAL A 6 4.323 4.528 -2.694 1.00 0.00 C ATOM 71 C VAL A 6 3.938 4.271 -4.153 1.00 0.00 C ATOM 72 O VAL A 6 2.862 4.629 -4.593 1.00 0.00 O ATOM 73 CB VAL A 6 3.588 3.522 -1.792 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.592 2.516 -1.227 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.897 4.249 -0.633 1.00 0.00 C ATOM 0 H VAL A 6 2.956 6.137 -2.362 1.00 0.00 H new ATOM 0 HA VAL A 6 5.398 4.402 -2.564 1.00 0.00 H new ATOM 0 HB VAL A 6 2.835 3.004 -2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.072 1.803 -0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.074 1.984 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.346 3.044 -0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.381 3.523 -0.004 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.642 4.779 -0.040 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.175 4.963 -1.030 1.00 0.00 H new ATOM 85 N ASP A 7 4.805 3.649 -4.904 1.00 0.00 N ATOM 86 CA ASP A 7 4.489 3.363 -6.332 1.00 0.00 C ATOM 87 C ASP A 7 3.839 1.983 -6.434 1.00 0.00 C ATOM 88 O ASP A 7 4.274 1.035 -5.811 1.00 0.00 O ATOM 89 CB ASP A 7 5.777 3.383 -7.158 1.00 0.00 C ATOM 90 CG ASP A 7 5.428 3.465 -8.644 1.00 0.00 C ATOM 91 OD1 ASP A 7 4.792 4.432 -9.030 1.00 0.00 O ATOM 92 OD2 ASP A 7 5.803 2.561 -9.372 1.00 0.00 O ATOM 0 H ASP A 7 5.720 3.326 -4.590 1.00 0.00 H new ATOM 0 HA ASP A 7 3.806 4.121 -6.714 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.393 4.235 -6.871 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.363 2.485 -6.960 1.00 0.00 H new ATOM 97 N CYS A 8 2.796 1.860 -7.208 1.00 0.00 N ATOM 98 CA CYS A 8 2.121 0.540 -7.335 1.00 0.00 C ATOM 99 C CYS A 8 1.686 0.314 -8.785 1.00 0.00 C ATOM 100 O CYS A 8 0.551 -0.025 -9.055 1.00 0.00 O ATOM 101 CB CYS A 8 0.893 0.514 -6.422 1.00 0.00 C ATOM 102 SG CYS A 8 1.315 1.262 -4.826 1.00 0.00 S ATOM 0 H CYS A 8 2.384 2.615 -7.756 1.00 0.00 H new ATOM 0 HA CYS A 8 2.813 -0.250 -7.045 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.070 1.058 -6.885 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.555 -0.512 -6.277 1.00 0.00 H new ATOM 107 N SER A 9 2.581 0.492 -9.721 1.00 0.00 N ATOM 108 CA SER A 9 2.213 0.279 -11.151 1.00 0.00 C ATOM 109 C SER A 9 2.486 -1.178 -11.532 1.00 0.00 C ATOM 110 O SER A 9 2.512 -1.536 -12.692 1.00 0.00 O ATOM 111 CB SER A 9 3.044 1.206 -12.039 1.00 0.00 C ATOM 112 OG SER A 9 2.235 1.678 -13.110 1.00 0.00 O ATOM 0 H SER A 9 3.547 0.775 -9.558 1.00 0.00 H new ATOM 0 HA SER A 9 1.155 0.501 -11.292 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.422 2.046 -11.456 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.911 0.674 -12.430 1.00 0.00 H new ATOM 0 HG SER A 9 2.763 2.274 -13.681 1.00 0.00 H new ATOM 118 N GLU A 10 2.686 -2.020 -10.557 1.00 0.00 N ATOM 119 CA GLU A 10 2.955 -3.458 -10.843 1.00 0.00 C ATOM 120 C GLU A 10 1.796 -4.300 -10.307 1.00 0.00 C ATOM 121 O GLU A 10 1.668 -5.471 -10.606 1.00 0.00 O ATOM 122 CB GLU A 10 4.250 -3.875 -10.143 1.00 0.00 C ATOM 123 CG GLU A 10 4.249 -3.334 -8.710 1.00 0.00 C ATOM 124 CD GLU A 10 5.181 -2.125 -8.621 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.192 -1.340 -9.554 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.869 -2.004 -7.620 1.00 0.00 O ATOM 0 H GLU A 10 2.675 -1.773 -9.568 1.00 0.00 H new ATOM 0 HA GLU A 10 3.054 -3.610 -11.918 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.338 -4.961 -10.134 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.112 -3.490 -10.688 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.238 -3.050 -8.418 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.575 -4.110 -8.017 1.00 0.00 H new ATOM 133 N TYR A 11 0.959 -3.705 -9.506 1.00 0.00 N ATOM 134 CA TYR A 11 -0.186 -4.427 -8.923 1.00 0.00 C ATOM 135 C TYR A 11 -1.313 -4.516 -9.963 1.00 0.00 C ATOM 136 O TYR A 11 -1.315 -3.787 -10.935 1.00 0.00 O ATOM 137 CB TYR A 11 -0.611 -3.642 -7.682 1.00 0.00 C ATOM 138 CG TYR A 11 0.558 -3.632 -6.728 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.542 -2.642 -6.841 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.673 -4.623 -5.747 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.638 -2.640 -5.971 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.773 -4.623 -4.881 1.00 0.00 C ATOM 143 CZ TYR A 11 2.754 -3.631 -4.992 1.00 0.00 C ATOM 144 OH TYR A 11 3.838 -3.634 -4.138 1.00 0.00 O ATOM 0 H TYR A 11 1.029 -2.726 -9.229 1.00 0.00 H new ATOM 0 HA TYR A 11 0.068 -5.449 -8.641 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.895 -2.625 -7.951 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.482 -4.103 -7.216 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.455 -1.879 -7.601 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.086 -5.387 -5.658 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.394 -1.873 -6.056 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.865 -5.390 -4.126 1.00 0.00 H new ATOM 0 HH TYR A 11 4.239 -4.528 -4.122 1.00 0.00 H new ATOM 154 N PRO A 12 -2.210 -5.441 -9.747 1.00 0.00 N ATOM 155 CA PRO A 12 -2.189 -6.314 -8.560 1.00 0.00 C ATOM 156 C PRO A 12 -1.102 -7.392 -8.662 1.00 0.00 C ATOM 157 O PRO A 12 -0.337 -7.440 -9.606 1.00 0.00 O ATOM 158 CB PRO A 12 -3.580 -6.953 -8.560 1.00 0.00 C ATOM 159 CG PRO A 12 -4.090 -6.877 -10.018 1.00 0.00 C ATOM 160 CD PRO A 12 -3.313 -5.729 -10.687 1.00 0.00 C ATOM 0 HA PRO A 12 -1.965 -5.762 -7.647 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.533 -7.987 -8.217 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.252 -6.423 -7.885 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.919 -7.819 -10.540 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.163 -6.688 -10.045 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.935 -6.022 -11.667 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.946 -4.855 -10.838 1.00 0.00 H new ATOM 168 N LYS A 13 -1.035 -8.251 -7.680 1.00 0.00 N ATOM 169 CA LYS A 13 -0.010 -9.334 -7.677 1.00 0.00 C ATOM 170 C LYS A 13 -0.624 -10.597 -7.056 1.00 0.00 C ATOM 171 O LYS A 13 -1.310 -10.514 -6.056 1.00 0.00 O ATOM 172 CB LYS A 13 1.186 -8.886 -6.838 1.00 0.00 C ATOM 173 CG LYS A 13 1.842 -7.662 -7.484 1.00 0.00 C ATOM 174 CD LYS A 13 3.363 -7.794 -7.399 1.00 0.00 C ATOM 175 CE LYS A 13 4.016 -6.801 -8.361 1.00 0.00 C ATOM 176 NZ LYS A 13 4.782 -7.545 -9.401 1.00 0.00 N ATOM 0 H LYS A 13 -1.655 -8.248 -6.870 1.00 0.00 H new ATOM 0 HA LYS A 13 0.316 -9.545 -8.696 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.862 -8.645 -5.826 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.909 -9.697 -6.756 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.531 -7.577 -8.525 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.516 -6.753 -6.979 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.699 -7.603 -6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.665 -8.811 -7.649 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.254 -6.179 -8.831 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.680 -6.132 -7.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.334 -6.874 -9.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.426 -8.220 -8.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.121 -8.061 -10.016 1.00 0.00 H new ATOM 190 N PRO A 14 -0.375 -11.731 -7.669 1.00 0.00 N ATOM 191 CA PRO A 14 -0.911 -13.024 -7.196 1.00 0.00 C ATOM 192 C PRO A 14 -0.075 -13.573 -6.038 1.00 0.00 C ATOM 193 O PRO A 14 -0.175 -14.729 -5.674 1.00 0.00 O ATOM 194 CB PRO A 14 -0.803 -13.925 -8.427 1.00 0.00 C ATOM 195 CG PRO A 14 0.284 -13.298 -9.333 1.00 0.00 C ATOM 196 CD PRO A 14 0.445 -11.833 -8.896 1.00 0.00 C ATOM 0 HA PRO A 14 -1.929 -12.948 -6.813 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.532 -14.942 -8.142 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.758 -13.984 -8.950 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.227 -13.836 -9.233 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.007 -13.358 -10.382 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.489 -11.588 -8.700 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.096 -11.146 -9.667 1.00 0.00 H new ATOM 204 N ALA A 15 0.743 -12.749 -5.458 1.00 0.00 N ATOM 205 CA ALA A 15 1.593 -13.198 -4.318 1.00 0.00 C ATOM 206 C ALA A 15 2.412 -12.008 -3.821 1.00 0.00 C ATOM 207 O ALA A 15 2.955 -11.256 -4.604 1.00 0.00 O ATOM 208 CB ALA A 15 2.534 -14.310 -4.786 1.00 0.00 C ATOM 0 H ALA A 15 0.864 -11.772 -5.725 1.00 0.00 H new ATOM 0 HA ALA A 15 0.965 -13.580 -3.513 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.154 -14.637 -3.952 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.948 -15.152 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.171 -13.934 -5.587 1.00 0.00 H new ATOM 214 N CYS A 16 2.505 -11.814 -2.532 1.00 0.00 N ATOM 215 CA CYS A 16 3.289 -10.652 -2.034 1.00 0.00 C ATOM 216 C CYS A 16 4.051 -11.002 -0.764 1.00 0.00 C ATOM 217 O CYS A 16 3.474 -11.247 0.275 1.00 0.00 O ATOM 218 CB CYS A 16 2.351 -9.482 -1.726 1.00 0.00 C ATOM 219 SG CYS A 16 1.731 -8.803 -3.282 1.00 0.00 S ATOM 0 H CYS A 16 2.079 -12.401 -1.815 1.00 0.00 H new ATOM 0 HA CYS A 16 4.000 -10.377 -2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.521 -9.818 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.880 -8.713 -1.163 1.00 0.00 H new ATOM 224 N THR A 17 5.350 -10.955 -0.824 1.00 0.00 N ATOM 225 CA THR A 17 6.143 -11.206 0.402 1.00 0.00 C ATOM 226 C THR A 17 5.922 -9.982 1.265 1.00 0.00 C ATOM 227 O THR A 17 4.824 -9.728 1.718 1.00 0.00 O ATOM 228 CB THR A 17 7.630 -11.363 0.063 1.00 0.00 C ATOM 229 OG1 THR A 17 7.989 -10.417 -0.934 1.00 0.00 O ATOM 230 CG2 THR A 17 7.899 -12.779 -0.451 1.00 0.00 C ATOM 0 H THR A 17 5.892 -10.755 -1.665 1.00 0.00 H new ATOM 0 HA THR A 17 5.840 -12.125 0.904 1.00 0.00 H new ATOM 0 HB THR A 17 8.225 -11.191 0.960 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.940 -10.515 -1.151 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.957 -12.884 -0.690 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.627 -13.503 0.317 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.305 -12.960 -1.347 1.00 0.00 H new ATOM 238 N LEU A 18 6.922 -9.193 1.469 1.00 0.00 N ATOM 239 CA LEU A 18 6.712 -7.979 2.259 1.00 0.00 C ATOM 240 C LEU A 18 6.205 -8.376 3.626 1.00 0.00 C ATOM 241 O LEU A 18 5.023 -8.530 3.846 1.00 0.00 O ATOM 242 CB LEU A 18 5.701 -7.095 1.541 1.00 0.00 C ATOM 243 CG LEU A 18 6.352 -6.504 0.290 1.00 0.00 C ATOM 244 CD1 LEU A 18 5.311 -6.404 -0.828 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.893 -5.111 0.612 1.00 0.00 C ATOM 0 H LEU A 18 7.870 -9.339 1.123 1.00 0.00 H new ATOM 0 HA LEU A 18 7.642 -7.423 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.820 -7.676 1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.363 -6.297 2.202 1.00 0.00 H new ATOM 0 HG LEU A 18 7.170 -7.146 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.774 -5.983 -1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.924 -7.397 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.492 -5.760 -0.506 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.358 -4.687 -0.278 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.074 -4.468 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.633 -5.183 1.409 1.00 0.00 H new ATOM 257 N GLU A 19 7.120 -8.572 4.526 1.00 0.00 N ATOM 258 CA GLU A 19 6.758 -8.971 5.921 1.00 0.00 C ATOM 259 C GLU A 19 5.549 -8.152 6.396 1.00 0.00 C ATOM 260 O GLU A 19 4.966 -7.391 5.652 1.00 0.00 O ATOM 261 CB GLU A 19 7.947 -8.708 6.846 1.00 0.00 C ATOM 262 CG GLU A 19 9.135 -9.565 6.405 1.00 0.00 C ATOM 263 CD GLU A 19 10.363 -8.677 6.204 1.00 0.00 C ATOM 264 OE1 GLU A 19 10.504 -7.716 6.942 1.00 0.00 O ATOM 265 OE2 GLU A 19 11.144 -8.973 5.313 1.00 0.00 O ATOM 0 H GLU A 19 8.121 -8.473 4.358 1.00 0.00 H new ATOM 0 HA GLU A 19 6.505 -10.031 5.941 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.216 -7.652 6.818 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.679 -8.942 7.876 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.344 -10.328 7.155 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.896 -10.087 5.478 1.00 0.00 H new ATOM 272 N TYR A 20 5.148 -8.285 7.626 1.00 0.00 N ATOM 273 CA TYR A 20 3.960 -7.506 8.065 1.00 0.00 C ATOM 274 C TYR A 20 4.327 -6.042 8.299 1.00 0.00 C ATOM 275 O TYR A 20 4.650 -5.625 9.394 1.00 0.00 O ATOM 276 CB TYR A 20 3.368 -8.099 9.344 1.00 0.00 C ATOM 277 CG TYR A 20 1.990 -7.511 9.555 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.092 -7.421 8.479 1.00 0.00 C ATOM 279 CD2 TYR A 20 1.612 -7.045 10.819 1.00 0.00 C ATOM 280 CE1 TYR A 20 -0.180 -6.867 8.669 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.339 -6.491 11.010 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.556 -6.400 9.935 1.00 0.00 C ATOM 283 OH TYR A 20 -1.809 -5.854 10.127 1.00 0.00 O ATOM 0 H TYR A 20 5.578 -8.883 8.332 1.00 0.00 H new ATOM 0 HA TYR A 20 3.215 -7.559 7.271 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.308 -9.185 9.265 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.009 -7.876 10.197 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.383 -7.780 7.503 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.301 -7.112 11.648 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.870 -6.800 7.841 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.047 -6.134 11.987 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.907 -5.581 11.063 1.00 0.00 H new ATOM 293 N ARG A 21 4.238 -5.262 7.259 1.00 0.00 N ATOM 294 CA ARG A 21 4.524 -3.806 7.355 1.00 0.00 C ATOM 295 C ARG A 21 3.306 -3.086 6.769 1.00 0.00 C ATOM 296 O ARG A 21 3.284 -2.776 5.599 1.00 0.00 O ATOM 297 CB ARG A 21 5.779 -3.472 6.540 1.00 0.00 C ATOM 298 CG ARG A 21 6.745 -4.661 6.575 1.00 0.00 C ATOM 299 CD ARG A 21 8.188 -4.151 6.558 1.00 0.00 C ATOM 300 NE ARG A 21 8.437 -3.330 7.777 1.00 0.00 N ATOM 301 CZ ARG A 21 9.557 -3.460 8.435 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.690 -3.163 7.860 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.542 -3.888 9.668 1.00 0.00 N ATOM 0 H ARG A 21 3.973 -5.581 6.327 1.00 0.00 H new ATOM 0 HA ARG A 21 4.702 -3.499 8.386 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.506 -3.242 5.510 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.264 -2.584 6.947 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.570 -5.258 7.470 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.568 -5.311 5.718 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.882 -4.991 6.524 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.364 -3.555 5.662 1.00 0.00 H new ATOM 0 HE ARG A 21 7.732 -2.666 8.097 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.701 -2.829 6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.565 -3.265 8.374 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.656 -4.121 10.116 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.416 -3.990 10.183 1.00 0.00 H new ATOM 317 N PRO A 22 2.312 -2.894 7.608 1.00 0.00 N ATOM 318 CA PRO A 22 1.011 -2.282 7.223 1.00 0.00 C ATOM 319 C PRO A 22 1.100 -0.819 6.815 1.00 0.00 C ATOM 320 O PRO A 22 1.731 -0.022 7.470 1.00 0.00 O ATOM 321 CB PRO A 22 0.158 -2.422 8.493 1.00 0.00 C ATOM 322 CG PRO A 22 1.143 -2.632 9.661 1.00 0.00 C ATOM 323 CD PRO A 22 2.413 -3.236 9.043 1.00 0.00 C ATOM 0 HA PRO A 22 0.604 -2.777 6.342 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.449 -1.531 8.653 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.529 -3.264 8.408 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.363 -1.688 10.160 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.720 -3.299 10.413 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.313 -2.815 9.491 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.456 -4.315 9.194 1.00 0.00 H new ATOM 331 N LEU A 23 0.421 -0.452 5.750 1.00 0.00 N ATOM 332 CA LEU A 23 0.413 0.967 5.333 1.00 0.00 C ATOM 333 C LEU A 23 -1.027 1.465 5.386 1.00 0.00 C ATOM 334 O LEU A 23 -1.879 1.014 4.640 1.00 0.00 O ATOM 335 CB LEU A 23 0.966 1.094 3.923 1.00 0.00 C ATOM 336 CG LEU A 23 2.454 0.766 3.962 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.738 -0.349 2.978 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.257 2.000 3.576 1.00 0.00 C ATOM 0 H LEU A 23 -0.123 -1.082 5.160 1.00 0.00 H new ATOM 0 HA LEU A 23 1.038 1.564 5.997 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.445 0.415 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.809 2.104 3.543 1.00 0.00 H new ATOM 0 HG LEU A 23 2.736 0.453 4.967 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.801 -0.591 2.999 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.160 -1.232 3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.458 -0.029 1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.321 1.765 3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.981 2.313 2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.045 2.806 4.278 1.00 0.00 H new ATOM 350 N CYS A 24 -1.323 2.376 6.273 1.00 0.00 N ATOM 351 CA CYS A 24 -2.720 2.873 6.357 1.00 0.00 C ATOM 352 C CYS A 24 -2.933 3.903 5.266 1.00 0.00 C ATOM 353 O CYS A 24 -2.098 4.753 5.031 1.00 0.00 O ATOM 354 CB CYS A 24 -2.999 3.488 7.730 1.00 0.00 C ATOM 355 SG CYS A 24 -4.265 2.495 8.545 1.00 0.00 S ATOM 0 H CYS A 24 -0.666 2.791 6.934 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.409 2.039 6.222 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.089 3.510 8.329 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.335 4.519 7.623 1.00 0.00 H new ATOM 360 N GLY A 25 -4.031 3.828 4.577 1.00 0.00 N ATOM 361 CA GLY A 25 -4.259 4.799 3.494 1.00 0.00 C ATOM 362 C GLY A 25 -4.514 6.173 4.102 1.00 0.00 C ATOM 363 O GLY A 25 -4.249 6.409 5.262 1.00 0.00 O ATOM 0 H GLY A 25 -4.771 3.141 4.719 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.393 4.835 2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.111 4.492 2.887 1.00 0.00 H new ATOM 367 N SER A 26 -5.049 7.071 3.327 1.00 0.00 N ATOM 368 CA SER A 26 -5.349 8.429 3.857 1.00 0.00 C ATOM 369 C SER A 26 -6.774 8.434 4.414 1.00 0.00 C ATOM 370 O SER A 26 -7.172 9.334 5.126 1.00 0.00 O ATOM 371 CB SER A 26 -5.226 9.459 2.733 1.00 0.00 C ATOM 372 OG SER A 26 -5.105 10.758 3.296 1.00 0.00 O ATOM 0 H SER A 26 -5.292 6.924 2.347 1.00 0.00 H new ATOM 0 HA SER A 26 -4.643 8.685 4.647 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.357 9.236 2.114 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.100 9.412 2.084 1.00 0.00 H new ATOM 0 HG SER A 26 -5.024 11.420 2.578 1.00 0.00 H new ATOM 378 N ASP A 27 -7.545 7.426 4.094 1.00 0.00 N ATOM 379 CA ASP A 27 -8.946 7.358 4.601 1.00 0.00 C ATOM 380 C ASP A 27 -8.974 6.599 5.932 1.00 0.00 C ATOM 381 O ASP A 27 -10.021 6.395 6.514 1.00 0.00 O ATOM 382 CB ASP A 27 -9.823 6.631 3.580 1.00 0.00 C ATOM 383 CG ASP A 27 -9.084 5.397 3.054 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.335 5.540 2.103 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.281 4.330 3.613 1.00 0.00 O ATOM 0 H ASP A 27 -7.262 6.645 3.501 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.326 8.368 4.753 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.765 6.334 4.041 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.068 7.300 2.755 1.00 0.00 H new ATOM 390 N ASN A 28 -7.828 6.186 6.414 1.00 0.00 N ATOM 391 CA ASN A 28 -7.756 5.446 7.713 1.00 0.00 C ATOM 392 C ASN A 28 -7.997 3.949 7.499 1.00 0.00 C ATOM 393 O ASN A 28 -8.464 3.257 8.382 1.00 0.00 O ATOM 394 CB ASN A 28 -8.796 5.995 8.695 1.00 0.00 C ATOM 395 CG ASN A 28 -8.446 5.544 10.115 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.586 6.120 10.751 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.080 4.531 10.641 1.00 0.00 N ATOM 0 H ASN A 28 -6.928 6.332 5.957 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.758 5.587 8.127 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.821 7.084 8.644 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.790 5.640 8.424 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.853 4.223 11.587 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.802 4.048 10.106 1.00 0.00 H new ATOM 404 N LYS A 29 -7.657 3.434 6.352 1.00 0.00 N ATOM 405 CA LYS A 29 -7.841 1.975 6.108 1.00 0.00 C ATOM 406 C LYS A 29 -6.490 1.297 6.331 1.00 0.00 C ATOM 407 O LYS A 29 -5.461 1.906 6.157 1.00 0.00 O ATOM 408 CB LYS A 29 -8.305 1.749 4.665 1.00 0.00 C ATOM 409 CG LYS A 29 -8.682 0.278 4.467 1.00 0.00 C ATOM 410 CD LYS A 29 -9.709 0.160 3.339 1.00 0.00 C ATOM 411 CE LYS A 29 -11.069 0.665 3.829 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.152 -0.187 3.261 1.00 0.00 N ATOM 0 H LYS A 29 -7.260 3.959 5.573 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.592 1.562 6.781 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.161 2.386 4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.513 2.028 3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.794 -0.307 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.092 -0.130 5.391 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.384 0.740 2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.790 -0.877 3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.107 0.641 4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.213 1.703 3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.075 0.157 3.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.120 -0.142 2.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.017 -1.171 3.569 1.00 0.00 H new ATOM 426 N THR A 30 -6.462 0.060 6.733 1.00 0.00 N ATOM 427 CA THR A 30 -5.138 -0.584 6.969 1.00 0.00 C ATOM 428 C THR A 30 -4.905 -1.716 5.976 1.00 0.00 C ATOM 429 O THR A 30 -5.606 -2.709 5.972 1.00 0.00 O ATOM 430 CB THR A 30 -5.075 -1.152 8.387 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.081 -0.084 9.326 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.789 -1.973 8.543 1.00 0.00 C ATOM 0 H THR A 30 -7.279 -0.526 6.906 1.00 0.00 H new ATOM 0 HA THR A 30 -4.367 0.175 6.838 1.00 0.00 H new ATOM 0 HB THR A 30 -5.939 -1.792 8.567 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.246 0.762 8.859 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.738 -2.381 9.552 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.789 -2.790 7.821 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.925 -1.333 8.366 1.00 0.00 H new ATOM 440 N TYR A 31 -3.899 -1.593 5.158 1.00 0.00 N ATOM 441 CA TYR A 31 -3.594 -2.684 4.197 1.00 0.00 C ATOM 442 C TYR A 31 -2.450 -3.501 4.789 1.00 0.00 C ATOM 443 O TYR A 31 -1.555 -2.951 5.400 1.00 0.00 O ATOM 444 CB TYR A 31 -3.189 -2.085 2.851 1.00 0.00 C ATOM 445 CG TYR A 31 -4.422 -1.532 2.180 1.00 0.00 C ATOM 446 CD1 TYR A 31 -5.005 -0.351 2.651 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.987 -2.207 1.093 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.154 0.158 2.034 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.136 -1.698 0.475 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.719 -0.515 0.946 1.00 0.00 C ATOM 451 OH TYR A 31 -7.852 -0.015 0.337 1.00 0.00 O ATOM 0 H TYR A 31 -3.277 -0.786 5.114 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.464 -3.319 4.031 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.451 -1.296 2.995 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.725 -2.845 2.223 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.568 0.169 3.491 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.538 -3.120 0.731 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.604 1.070 2.398 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.573 -2.218 -0.365 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.864 0.961 0.419 1.00 0.00 H new ATOM 461 N GLY A 32 -2.488 -4.805 4.653 1.00 0.00 N ATOM 462 CA GLY A 32 -1.412 -5.646 5.252 1.00 0.00 C ATOM 463 C GLY A 32 -0.068 -4.936 5.126 1.00 0.00 C ATOM 464 O GLY A 32 0.717 -4.911 6.053 1.00 0.00 O ATOM 0 H GLY A 32 -3.215 -5.318 4.155 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.633 -5.842 6.301 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.371 -6.612 4.749 1.00 0.00 H new ATOM 468 N ASN A 33 0.201 -4.337 3.999 1.00 0.00 N ATOM 469 CA ASN A 33 1.489 -3.615 3.857 1.00 0.00 C ATOM 470 C ASN A 33 1.540 -2.855 2.536 1.00 0.00 C ATOM 471 O ASN A 33 0.559 -2.295 2.095 1.00 0.00 O ATOM 472 CB ASN A 33 2.647 -4.609 3.938 1.00 0.00 C ATOM 473 CG ASN A 33 2.583 -5.571 2.754 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.825 -5.366 1.827 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.348 -6.625 2.753 1.00 0.00 N ATOM 0 H ASN A 33 -0.409 -4.317 3.182 1.00 0.00 H new ATOM 0 HA ASN A 33 1.576 -2.893 4.669 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.598 -4.076 3.935 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.597 -5.165 4.874 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.312 -7.281 1.973 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.983 -6.795 3.533 1.00 0.00 H new ATOM 482 N LYS A 34 2.693 -2.781 1.933 1.00 0.00 N ATOM 483 CA LYS A 34 2.834 -2.014 0.685 1.00 0.00 C ATOM 484 C LYS A 34 2.173 -2.718 -0.503 1.00 0.00 C ATOM 485 O LYS A 34 1.621 -2.073 -1.365 1.00 0.00 O ATOM 486 CB LYS A 34 4.308 -1.805 0.428 1.00 0.00 C ATOM 487 CG LYS A 34 4.906 -3.057 -0.181 1.00 0.00 C ATOM 488 CD LYS A 34 4.689 -3.046 -1.696 1.00 0.00 C ATOM 489 CE LYS A 34 6.040 -3.116 -2.409 1.00 0.00 C ATOM 490 NZ LYS A 34 6.203 -1.919 -3.280 1.00 0.00 N ATOM 0 H LYS A 34 3.548 -3.228 2.263 1.00 0.00 H new ATOM 0 HA LYS A 34 2.325 -1.057 0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.453 -0.958 -0.243 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.818 -1.564 1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.971 -3.109 0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.444 -3.942 0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.067 -3.891 -1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.157 -2.141 -1.991 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.847 -3.160 -1.678 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.101 -4.025 -3.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.155 -1.922 -3.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.491 -1.941 -4.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.078 -1.057 -2.712 1.00 0.00 H new ATOM 504 N CYS A 35 2.226 -4.020 -0.576 1.00 0.00 N ATOM 505 CA CYS A 35 1.586 -4.702 -1.731 1.00 0.00 C ATOM 506 C CYS A 35 0.072 -4.556 -1.609 1.00 0.00 C ATOM 507 O CYS A 35 -0.598 -4.101 -2.512 1.00 0.00 O ATOM 508 CB CYS A 35 1.959 -6.195 -1.738 1.00 0.00 C ATOM 509 SG CYS A 35 0.753 -7.131 -2.727 1.00 0.00 S ATOM 0 H CYS A 35 2.678 -4.631 0.104 1.00 0.00 H new ATOM 0 HA CYS A 35 1.934 -4.249 -2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.960 -6.327 -2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.981 -6.578 -0.718 1.00 0.00 H new ATOM 514 N ASN A 36 -0.463 -4.960 -0.497 1.00 0.00 N ATOM 515 CA ASN A 36 -1.930 -4.872 -0.293 1.00 0.00 C ATOM 516 C ASN A 36 -2.370 -3.407 -0.396 1.00 0.00 C ATOM 517 O ASN A 36 -3.373 -3.095 -1.005 1.00 0.00 O ATOM 518 CB ASN A 36 -2.270 -5.466 1.076 1.00 0.00 C ATOM 519 CG ASN A 36 -2.031 -6.983 1.023 1.00 0.00 C ATOM 520 OD1 ASN A 36 -2.964 -7.751 0.893 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.810 -7.452 1.120 1.00 0.00 N ATOM 0 H ASN A 36 0.058 -5.351 0.287 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.462 -5.436 -1.059 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.651 -5.012 1.850 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.308 -5.255 1.333 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.646 -8.458 1.086 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.024 -6.811 1.229 1.00 0.00 H new ATOM 528 N PHE A 37 -1.607 -2.501 0.157 1.00 0.00 N ATOM 529 CA PHE A 37 -1.966 -1.053 0.046 1.00 0.00 C ATOM 530 C PHE A 37 -1.836 -0.650 -1.394 1.00 0.00 C ATOM 531 O PHE A 37 -2.531 0.205 -1.909 1.00 0.00 O ATOM 532 CB PHE A 37 -0.982 -0.206 0.843 1.00 0.00 C ATOM 533 CG PHE A 37 -1.435 1.228 0.804 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.610 1.652 1.419 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.658 2.129 0.082 1.00 0.00 C ATOM 536 CE1 PHE A 37 -3.007 2.992 1.308 1.00 0.00 C ATOM 537 CE2 PHE A 37 -1.042 3.462 -0.029 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.221 3.901 0.582 1.00 0.00 C ATOM 0 H PHE A 37 -0.753 -2.698 0.679 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.978 -0.904 0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.930 -0.557 1.873 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.020 -0.297 0.424 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.213 0.952 1.979 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.250 1.791 -0.396 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.919 3.325 1.782 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.431 4.156 -0.586 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.525 4.934 0.496 1.00 0.00 H new ATOM 548 N CYS A 38 -0.916 -1.270 -2.026 1.00 0.00 N ATOM 549 CA CYS A 38 -0.655 -0.957 -3.452 1.00 0.00 C ATOM 550 C CYS A 38 -1.766 -1.550 -4.308 1.00 0.00 C ATOM 551 O CYS A 38 -2.018 -1.097 -5.401 1.00 0.00 O ATOM 552 CB CYS A 38 0.687 -1.541 -3.891 1.00 0.00 C ATOM 553 SG CYS A 38 1.978 -0.286 -3.709 1.00 0.00 S ATOM 0 H CYS A 38 -0.318 -1.992 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.625 0.126 -3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.929 -2.417 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.630 -1.872 -4.928 1.00 0.00 H new ATOM 558 N ASN A 39 -2.445 -2.551 -3.818 1.00 0.00 N ATOM 559 CA ASN A 39 -3.551 -3.144 -4.612 1.00 0.00 C ATOM 560 C ASN A 39 -4.685 -2.128 -4.660 1.00 0.00 C ATOM 561 O ASN A 39 -5.434 -2.050 -5.613 1.00 0.00 O ATOM 562 CB ASN A 39 -4.032 -4.433 -3.946 1.00 0.00 C ATOM 563 CG ASN A 39 -3.311 -5.624 -4.571 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.231 -5.736 -5.778 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.784 -6.525 -3.796 1.00 0.00 N ATOM 0 H ASN A 39 -2.281 -2.980 -2.907 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.213 -3.383 -5.620 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.837 -4.397 -2.874 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.110 -4.540 -4.070 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.302 -7.328 -4.201 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.852 -6.429 -2.783 1.00 0.00 H new ATOM 572 N ALA A 40 -4.794 -1.329 -3.635 1.00 0.00 N ATOM 573 CA ALA A 40 -5.851 -0.289 -3.606 1.00 0.00 C ATOM 574 C ALA A 40 -5.375 0.893 -4.446 1.00 0.00 C ATOM 575 O ALA A 40 -6.156 1.623 -5.024 1.00 0.00 O ATOM 576 CB ALA A 40 -6.070 0.166 -2.163 1.00 0.00 C ATOM 0 H ALA A 40 -4.191 -1.355 -2.813 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.787 -0.683 -4.003 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.846 0.931 -2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.378 -0.685 -1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.142 0.577 -1.766 1.00 0.00 H new ATOM 582 N VAL A 41 -4.085 1.078 -4.512 1.00 0.00 N ATOM 583 CA VAL A 41 -3.521 2.203 -5.306 1.00 0.00 C ATOM 584 C VAL A 41 -3.636 1.895 -6.801 1.00 0.00 C ATOM 585 O VAL A 41 -3.818 2.779 -7.612 1.00 0.00 O ATOM 586 CB VAL A 41 -2.043 2.367 -4.952 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.410 3.413 -5.874 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.913 2.814 -3.493 1.00 0.00 C ATOM 0 H VAL A 41 -3.393 0.492 -4.045 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.072 3.116 -5.079 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.529 1.415 -5.083 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.356 3.530 -5.622 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.501 3.087 -6.910 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.922 4.367 -5.747 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.859 2.931 -3.241 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.426 3.766 -3.357 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.361 2.064 -2.841 1.00 0.00 H new ATOM 598 N VAL A 42 -3.507 0.652 -7.173 1.00 0.00 N ATOM 599 CA VAL A 42 -3.581 0.287 -8.602 1.00 0.00 C ATOM 600 C VAL A 42 -5.027 -0.047 -8.991 1.00 0.00 C ATOM 601 O VAL A 42 -5.395 0.025 -10.145 1.00 0.00 O ATOM 602 CB VAL A 42 -2.673 -0.917 -8.837 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.119 -2.093 -7.965 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.745 -1.317 -10.298 1.00 0.00 C ATOM 0 H VAL A 42 -3.352 -0.130 -6.536 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.253 1.124 -9.219 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.649 -0.650 -8.574 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.464 -2.946 -8.142 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.067 -1.807 -6.914 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.144 -2.365 -8.217 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.098 -2.177 -10.472 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.772 -1.578 -10.554 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.417 -0.484 -10.920 1.00 0.00 H new ATOM 614 N GLU A 43 -5.855 -0.393 -8.041 1.00 0.00 N ATOM 615 CA GLU A 43 -7.274 -0.703 -8.374 1.00 0.00 C ATOM 616 C GLU A 43 -8.097 0.578 -8.236 1.00 0.00 C ATOM 617 O GLU A 43 -9.295 0.587 -8.442 1.00 0.00 O ATOM 618 CB GLU A 43 -7.821 -1.773 -7.422 1.00 0.00 C ATOM 619 CG GLU A 43 -8.714 -2.742 -8.202 1.00 0.00 C ATOM 620 CD GLU A 43 -10.064 -2.877 -7.496 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.066 -3.205 -6.320 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.074 -2.650 -8.142 1.00 0.00 O ATOM 0 H GLU A 43 -5.611 -0.474 -7.054 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.336 -1.083 -9.394 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.998 -2.315 -6.956 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.389 -1.304 -6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.859 -2.380 -9.220 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.232 -3.717 -8.276 1.00 0.00 H new ATOM 629 N SER A 44 -7.459 1.662 -7.883 1.00 0.00 N ATOM 630 CA SER A 44 -8.192 2.947 -7.722 1.00 0.00 C ATOM 631 C SER A 44 -7.573 3.996 -8.646 1.00 0.00 C ATOM 632 O SER A 44 -7.455 5.150 -8.295 1.00 0.00 O ATOM 633 CB SER A 44 -8.075 3.414 -6.270 1.00 0.00 C ATOM 634 OG SER A 44 -6.725 3.772 -5.996 1.00 0.00 O ATOM 0 H SER A 44 -6.457 1.711 -7.699 1.00 0.00 H new ATOM 0 HA SER A 44 -9.243 2.809 -7.977 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.731 4.267 -6.097 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.397 2.622 -5.594 1.00 0.00 H new ATOM 0 HG SER A 44 -6.182 2.961 -5.913 1.00 0.00 H new ATOM 640 N ASN A 45 -7.166 3.596 -9.821 1.00 0.00 N ATOM 641 CA ASN A 45 -6.536 4.556 -10.779 1.00 0.00 C ATOM 642 C ASN A 45 -5.502 5.408 -10.040 1.00 0.00 C ATOM 643 O ASN A 45 -5.458 6.614 -10.178 1.00 0.00 O ATOM 644 CB ASN A 45 -7.595 5.463 -11.427 1.00 0.00 C ATOM 645 CG ASN A 45 -8.666 5.853 -10.406 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.639 6.940 -9.864 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.615 5.003 -10.121 1.00 0.00 N ATOM 0 H ASN A 45 -7.243 2.638 -10.163 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.047 3.987 -11.570 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.120 6.360 -11.824 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.058 4.948 -12.269 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.335 5.251 -9.443 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.636 4.091 -10.577 1.00 0.00 H new ATOM 654 N GLY A 46 -4.667 4.776 -9.260 1.00 0.00 N ATOM 655 CA GLY A 46 -3.618 5.515 -8.498 1.00 0.00 C ATOM 656 C GLY A 46 -4.190 6.825 -7.967 1.00 0.00 C ATOM 657 O GLY A 46 -3.580 7.871 -8.062 1.00 0.00 O ATOM 0 H GLY A 46 -4.667 3.766 -9.116 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.258 4.903 -7.671 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.762 5.716 -9.142 1.00 0.00 H new ATOM 661 N THR A 47 -5.358 6.766 -7.399 1.00 0.00 N ATOM 662 CA THR A 47 -5.985 7.999 -6.846 1.00 0.00 C ATOM 663 C THR A 47 -5.995 7.914 -5.318 1.00 0.00 C ATOM 664 O THR A 47 -6.283 8.876 -4.634 1.00 0.00 O ATOM 665 CB THR A 47 -7.423 8.116 -7.363 1.00 0.00 C ATOM 666 OG1 THR A 47 -7.947 9.391 -7.017 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.291 7.020 -6.739 1.00 0.00 C ATOM 0 H THR A 47 -5.910 5.915 -7.292 1.00 0.00 H new ATOM 0 HA THR A 47 -5.417 8.874 -7.160 1.00 0.00 H new ATOM 0 HB THR A 47 -7.426 8.001 -8.447 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.624 9.647 -6.128 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.312 7.109 -7.111 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.891 6.042 -7.007 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.289 7.128 -5.654 1.00 0.00 H new ATOM 675 N LEU A 48 -5.690 6.765 -4.779 1.00 0.00 N ATOM 676 CA LEU A 48 -5.687 6.600 -3.316 1.00 0.00 C ATOM 677 C LEU A 48 -4.333 7.022 -2.744 1.00 0.00 C ATOM 678 O LEU A 48 -3.300 6.487 -3.095 1.00 0.00 O ATOM 679 CB LEU A 48 -5.945 5.115 -3.017 1.00 0.00 C ATOM 680 CG LEU A 48 -5.419 4.728 -1.633 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.589 4.562 -0.685 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.661 3.408 -1.727 1.00 0.00 C ATOM 0 H LEU A 48 -5.441 5.928 -5.306 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.456 7.222 -2.859 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.014 4.911 -3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.463 4.500 -3.777 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.751 5.507 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.220 4.286 0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.139 5.501 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.250 3.780 -1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.286 3.133 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.331 2.629 -2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.823 3.518 -2.416 1.00 0.00 H new ATOM 694 N THR A 49 -4.345 7.937 -1.822 1.00 0.00 N ATOM 695 CA THR A 49 -3.078 8.353 -1.168 1.00 0.00 C ATOM 696 C THR A 49 -3.155 7.854 0.268 1.00 0.00 C ATOM 697 O THR A 49 -4.231 7.656 0.792 1.00 0.00 O ATOM 698 CB THR A 49 -2.940 9.876 -1.195 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.604 10.430 -0.067 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.565 10.421 -2.479 1.00 0.00 C ATOM 0 H THR A 49 -5.182 8.418 -1.491 1.00 0.00 H new ATOM 0 HA THR A 49 -2.212 7.940 -1.685 1.00 0.00 H new ATOM 0 HB THR A 49 -1.885 10.148 -1.164 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.515 11.406 -0.082 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.467 11.506 -2.499 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.054 9.995 -3.342 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.621 10.151 -2.513 1.00 0.00 H new ATOM 708 N LEU A 50 -2.052 7.597 0.905 1.00 0.00 N ATOM 709 CA LEU A 50 -2.143 7.061 2.282 1.00 0.00 C ATOM 710 C LEU A 50 -1.956 8.175 3.321 1.00 0.00 C ATOM 711 O LEU A 50 -1.863 9.338 2.984 1.00 0.00 O ATOM 712 CB LEU A 50 -1.119 5.918 2.418 1.00 0.00 C ATOM 713 CG LEU A 50 0.114 6.291 3.248 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.434 5.106 4.143 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.303 6.556 2.323 1.00 0.00 C ATOM 0 H LEU A 50 -1.109 7.732 0.540 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.136 6.656 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.607 5.057 2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.797 5.610 1.423 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.080 7.188 3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.309 5.335 4.751 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.416 4.901 4.794 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.639 4.230 3.528 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.176 6.821 2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.519 5.659 1.742 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.063 7.377 1.648 1.00 0.00 H new ATOM 727 N SER A 51 -1.914 7.828 4.585 1.00 0.00 N ATOM 728 CA SER A 51 -1.752 8.862 5.637 1.00 0.00 C ATOM 729 C SER A 51 -0.483 8.579 6.433 1.00 0.00 C ATOM 730 O SER A 51 0.173 9.482 6.914 1.00 0.00 O ATOM 731 CB SER A 51 -2.941 8.820 6.603 1.00 0.00 C ATOM 732 OG SER A 51 -3.680 10.030 6.503 1.00 0.00 O ATOM 0 H SER A 51 -1.986 6.870 4.927 1.00 0.00 H new ATOM 0 HA SER A 51 -1.695 9.840 5.160 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.582 7.970 6.369 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.588 8.681 7.625 1.00 0.00 H new ATOM 0 HG SER A 51 -4.441 10.001 7.120 1.00 0.00 H new ATOM 738 N HIS A 52 -0.140 7.332 6.603 1.00 0.00 N ATOM 739 CA HIS A 52 1.076 7.014 7.398 1.00 0.00 C ATOM 740 C HIS A 52 1.454 5.541 7.238 1.00 0.00 C ATOM 741 O HIS A 52 0.611 4.664 7.248 1.00 0.00 O ATOM 742 CB HIS A 52 0.780 7.290 8.869 1.00 0.00 C ATOM 743 CG HIS A 52 -0.371 6.425 9.309 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.347 5.717 10.499 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.587 6.138 8.727 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.510 5.048 10.598 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.301 5.273 9.549 1.00 0.00 N ATOM 0 H HIS A 52 -0.644 6.528 6.230 1.00 0.00 H new ATOM 0 HA HIS A 52 1.904 7.630 7.046 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.661 7.081 9.476 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.536 8.343 9.013 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.415 5.705 11.178 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.932 6.525 7.779 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.771 4.407 11.427 1.00 0.00 H new ATOM 755 N PHE A 53 2.722 5.264 7.101 1.00 0.00 N ATOM 756 CA PHE A 53 3.167 3.852 6.954 1.00 0.00 C ATOM 757 C PHE A 53 2.971 3.115 8.284 1.00 0.00 C ATOM 758 O PHE A 53 3.651 3.369 9.258 1.00 0.00 O ATOM 759 CB PHE A 53 4.648 3.809 6.576 1.00 0.00 C ATOM 760 CG PHE A 53 4.830 4.191 5.121 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.175 5.314 4.596 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.663 3.421 4.299 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.351 5.662 3.252 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.838 3.771 2.954 1.00 0.00 C ATOM 765 CZ PHE A 53 5.181 4.892 2.431 1.00 0.00 C ATOM 0 H PHE A 53 3.470 5.958 7.085 1.00 0.00 H new ATOM 0 HA PHE A 53 2.578 3.373 6.172 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.213 4.491 7.212 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.046 2.809 6.749 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.535 5.910 5.229 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.170 2.557 4.702 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.845 6.527 2.848 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.479 3.177 2.320 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.315 5.162 1.394 1.00 0.00 H new ATOM 775 N GLY A 54 2.040 2.210 8.324 1.00 0.00 N ATOM 776 CA GLY A 54 1.764 1.445 9.559 1.00 0.00 C ATOM 777 C GLY A 54 0.263 1.188 9.636 1.00 0.00 C ATOM 778 O GLY A 54 -0.490 1.557 8.757 1.00 0.00 O ATOM 0 H GLY A 54 1.446 1.965 7.532 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.311 0.502 9.552 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.100 2.002 10.434 1.00 0.00 H new ATOM 782 N LYS A 55 -0.175 0.599 10.699 1.00 0.00 N ATOM 783 CA LYS A 55 -1.636 0.354 10.866 1.00 0.00 C ATOM 784 C LYS A 55 -2.262 1.613 11.472 1.00 0.00 C ATOM 785 O LYS A 55 -1.612 2.360 12.176 1.00 0.00 O ATOM 786 CB LYS A 55 -1.902 -0.850 11.790 1.00 0.00 C ATOM 787 CG LYS A 55 -0.626 -1.268 12.526 1.00 0.00 C ATOM 788 CD LYS A 55 -0.965 -2.324 13.582 1.00 0.00 C ATOM 789 CE LYS A 55 -0.428 -3.684 13.136 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.232 -4.768 13.768 1.00 0.00 N ATOM 0 H LYS A 55 0.411 0.272 11.467 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.074 0.128 9.894 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.676 -0.594 12.513 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.279 -1.688 11.203 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.100 -1.667 11.818 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.166 -0.400 12.999 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.529 -2.046 14.542 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.044 -2.377 13.725 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.476 -3.767 12.050 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.620 -3.783 13.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.677 -5.647 13.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.477 -4.496 14.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.103 -4.918 13.220 1.00 0.00 H new ATOM 804 N CYS A 56 -3.510 1.865 11.195 1.00 0.00 N ATOM 805 CA CYS A 56 -4.166 3.087 11.743 1.00 0.00 C ATOM 806 C CYS A 56 -4.253 2.989 13.266 1.00 0.00 C ATOM 807 O CYS A 56 -3.451 3.628 13.928 1.00 0.00 O ATOM 808 CB CYS A 56 -5.574 3.219 11.158 1.00 0.00 C ATOM 809 SG CYS A 56 -5.455 3.841 9.465 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.123 2.281 13.746 1.00 0.00 O ATOM 0 H CYS A 56 -4.106 1.277 10.612 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.576 3.963 11.472 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.078 2.253 11.169 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.172 3.897 11.767 1.00 0.00 H new