USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 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 44 SER OG : rot -13:sc= 1.22 USER MOD Set 1.2: A 47 THR OG1 : rot -8:sc= 0.273 USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= -2.63! USER MOD Set 2.2: A 33 ASN : amide:sc= -4.66! C(o=-7.2!,f=-6!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.0443 K(o=-7.2,f=-6) USER MOD Set 3.1: A 26 SER OG : rot 81:sc= 0.122 USER MOD Set 3.2: A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -41:sc= 0.941 USER MOD Single : A 11 TYR OH : rot 180:sc= -1.71! 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= -1.5! C(o=-1.5!,f=-3.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 160:sc= -0.82 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.225 USER MOD Single : A 34 LYS NZ :NH3+ -123:sc= -0.232 (180deg=-1.65!) USER MOD Single : A 39 ASN : amide:sc= -4.89! C(o=-4.9!,f=-9.2!) USER MOD Single : A 45 ASN : amide:sc= -0.202 K(o=-0.2,f=-2.1!) USER MOD Single : A 49 THR OG1 : rot 65:sc= -1.58! USER MOD Single : A 52 HIS : no HD1:sc= -14! C(o=-14!,f=-20!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.371 7.866 -0.230 1.00 0.00 N ATOM 59 CA SER A 5 4.689 7.316 -1.435 1.00 0.00 C ATOM 60 C SER A 5 5.192 5.896 -1.700 1.00 0.00 C ATOM 61 O SER A 5 6.347 5.687 -2.014 1.00 0.00 O ATOM 62 CB SER A 5 5.001 8.201 -2.642 1.00 0.00 C ATOM 63 OG SER A 5 4.240 7.760 -3.758 1.00 0.00 O ATOM 0 HA SER A 5 3.612 7.295 -1.268 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.766 9.241 -2.415 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.065 8.158 -2.873 1.00 0.00 H new ATOM 0 HG SER A 5 4.437 8.327 -4.533 1.00 0.00 H new ATOM 69 N VAL A 6 4.337 4.918 -1.577 1.00 0.00 N ATOM 70 CA VAL A 6 4.772 3.515 -1.823 1.00 0.00 C ATOM 71 C VAL A 6 4.699 3.210 -3.321 1.00 0.00 C ATOM 72 O VAL A 6 3.914 3.788 -4.045 1.00 0.00 O ATOM 73 CB VAL A 6 3.854 2.553 -1.065 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.534 1.187 -0.944 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.577 3.108 0.333 1.00 0.00 C ATOM 0 H VAL A 6 3.357 5.030 -1.317 1.00 0.00 H new ATOM 0 HA VAL A 6 5.798 3.390 -1.475 1.00 0.00 H new ATOM 0 HB VAL A 6 2.915 2.445 -1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.880 0.502 -0.404 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.733 0.790 -1.940 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.473 1.295 -0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.923 2.423 0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.517 3.216 0.875 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.093 4.081 0.249 1.00 0.00 H new ATOM 85 N ASP A 7 5.512 2.301 -3.788 1.00 0.00 N ATOM 86 CA ASP A 7 5.490 1.953 -5.237 1.00 0.00 C ATOM 87 C ASP A 7 4.167 1.260 -5.565 1.00 0.00 C ATOM 88 O ASP A 7 3.675 0.453 -4.802 1.00 0.00 O ATOM 89 CB ASP A 7 6.653 1.007 -5.548 1.00 0.00 C ATOM 90 CG ASP A 7 6.952 1.040 -7.048 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.359 1.858 -7.732 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.770 0.249 -7.486 1.00 0.00 O ATOM 0 H ASP A 7 6.190 1.785 -3.228 1.00 0.00 H new ATOM 0 HA ASP A 7 5.588 2.858 -5.836 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.537 1.303 -4.984 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.403 -0.008 -5.239 1.00 0.00 H new ATOM 97 N CYS A 8 3.577 1.571 -6.687 1.00 0.00 N ATOM 98 CA CYS A 8 2.281 0.924 -7.031 1.00 0.00 C ATOM 99 C CYS A 8 2.092 0.888 -8.553 1.00 0.00 C ATOM 100 O CYS A 8 1.001 0.670 -9.042 1.00 0.00 O ATOM 101 CB CYS A 8 1.146 1.727 -6.389 1.00 0.00 C ATOM 102 SG CYS A 8 -0.375 0.744 -6.311 1.00 0.00 S ATOM 0 H CYS A 8 3.932 2.237 -7.373 1.00 0.00 H new ATOM 0 HA CYS A 8 2.274 -0.100 -6.657 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.436 2.036 -5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.968 2.636 -6.963 1.00 0.00 H new ATOM 107 N SER A 9 3.137 1.101 -9.304 1.00 0.00 N ATOM 108 CA SER A 9 3.004 1.077 -10.789 1.00 0.00 C ATOM 109 C SER A 9 3.277 -0.333 -11.323 1.00 0.00 C ATOM 110 O SER A 9 3.563 -0.515 -12.489 1.00 0.00 O ATOM 111 CB SER A 9 4.006 2.055 -11.403 1.00 0.00 C ATOM 112 OG SER A 9 3.803 2.114 -12.810 1.00 0.00 O ATOM 0 H SER A 9 4.076 1.290 -8.955 1.00 0.00 H new ATOM 0 HA SER A 9 1.989 1.368 -11.059 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.881 3.045 -10.964 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.025 1.735 -11.184 1.00 0.00 H new ATOM 0 HG SER A 9 3.638 1.212 -13.155 1.00 0.00 H new ATOM 118 N GLU A 10 3.203 -1.334 -10.487 1.00 0.00 N ATOM 119 CA GLU A 10 3.475 -2.721 -10.971 1.00 0.00 C ATOM 120 C GLU A 10 2.395 -3.684 -10.467 1.00 0.00 C ATOM 121 O GLU A 10 2.415 -4.862 -10.764 1.00 0.00 O ATOM 122 CB GLU A 10 4.840 -3.175 -10.453 1.00 0.00 C ATOM 123 CG GLU A 10 4.787 -3.323 -8.930 1.00 0.00 C ATOM 124 CD GLU A 10 5.552 -2.169 -8.278 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.663 -1.128 -8.905 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.014 -2.346 -7.162 1.00 0.00 O ATOM 0 H GLU A 10 2.968 -1.254 -9.498 1.00 0.00 H new ATOM 0 HA GLU A 10 3.469 -2.724 -12.061 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.117 -4.124 -10.911 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.605 -2.451 -10.732 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.751 -3.325 -8.590 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.222 -4.277 -8.631 1.00 0.00 H new ATOM 133 N TYR A 11 1.458 -3.197 -9.704 1.00 0.00 N ATOM 134 CA TYR A 11 0.389 -4.066 -9.178 1.00 0.00 C ATOM 135 C TYR A 11 -0.807 -4.015 -10.143 1.00 0.00 C ATOM 136 O TYR A 11 -0.862 -3.161 -11.005 1.00 0.00 O ATOM 137 CB TYR A 11 0.028 -3.543 -7.791 1.00 0.00 C ATOM 138 CG TYR A 11 1.142 -3.918 -6.832 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.234 -3.055 -6.651 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.088 -5.130 -6.129 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.265 -3.402 -5.770 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.123 -5.476 -5.248 1.00 0.00 C ATOM 143 CZ TYR A 11 3.210 -4.612 -5.070 1.00 0.00 C ATOM 144 OH TYR A 11 4.229 -4.955 -4.203 1.00 0.00 O ATOM 0 H TYR A 11 1.393 -2.219 -9.423 1.00 0.00 H new ATOM 0 HA TYR A 11 0.701 -5.107 -9.097 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.103 -2.461 -7.816 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.918 -3.971 -7.459 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.279 -2.122 -7.192 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.250 -5.797 -6.266 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.103 -2.735 -5.631 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.081 -6.410 -4.707 1.00 0.00 H new ATOM 0 HH TYR A 11 4.035 -5.826 -3.798 1.00 0.00 H new ATOM 154 N PRO A 12 -1.693 -4.967 -10.010 1.00 0.00 N ATOM 155 CA PRO A 12 -1.620 -5.999 -8.961 1.00 0.00 C ATOM 156 C PRO A 12 -0.480 -6.991 -9.209 1.00 0.00 C ATOM 157 O PRO A 12 -0.058 -7.218 -10.325 1.00 0.00 O ATOM 158 CB PRO A 12 -2.975 -6.707 -9.054 1.00 0.00 C ATOM 159 CG PRO A 12 -3.498 -6.441 -10.485 1.00 0.00 C ATOM 160 CD PRO A 12 -2.830 -5.133 -10.939 1.00 0.00 C ATOM 0 HA PRO A 12 -1.421 -5.569 -7.979 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.870 -7.776 -8.869 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.669 -6.321 -8.307 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.243 -7.263 -11.154 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.584 -6.349 -10.494 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.493 -5.196 -11.974 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.520 -4.291 -10.879 1.00 0.00 H new ATOM 168 N LYS A 13 0.009 -7.584 -8.154 1.00 0.00 N ATOM 169 CA LYS A 13 1.116 -8.572 -8.279 1.00 0.00 C ATOM 170 C LYS A 13 0.597 -9.951 -7.861 1.00 0.00 C ATOM 171 O LYS A 13 -0.249 -10.052 -6.996 1.00 0.00 O ATOM 172 CB LYS A 13 2.262 -8.154 -7.359 1.00 0.00 C ATOM 173 CG LYS A 13 3.543 -7.989 -8.181 1.00 0.00 C ATOM 174 CD LYS A 13 4.741 -8.502 -7.380 1.00 0.00 C ATOM 175 CE LYS A 13 6.032 -8.184 -8.136 1.00 0.00 C ATOM 176 NZ LYS A 13 6.836 -7.202 -7.354 1.00 0.00 N ATOM 0 H LYS A 13 -0.316 -7.423 -7.201 1.00 0.00 H new ATOM 0 HA LYS A 13 1.473 -8.611 -9.308 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.016 -7.218 -6.857 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.410 -8.904 -6.582 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.458 -8.539 -9.118 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.688 -6.940 -8.439 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.760 -8.037 -6.395 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.654 -9.577 -7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.607 -9.096 -8.295 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.799 -7.778 -9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.714 -6.985 -7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.286 -6.329 -7.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.069 -7.606 -6.425 1.00 0.00 H new ATOM 190 N PRO A 14 1.108 -10.976 -8.499 1.00 0.00 N ATOM 191 CA PRO A 14 0.698 -12.370 -8.225 1.00 0.00 C ATOM 192 C PRO A 14 1.351 -12.903 -6.947 1.00 0.00 C ATOM 193 O PRO A 14 1.348 -14.089 -6.686 1.00 0.00 O ATOM 194 CB PRO A 14 1.198 -13.134 -9.453 1.00 0.00 C ATOM 195 CG PRO A 14 2.334 -12.281 -10.063 1.00 0.00 C ATOM 196 CD PRO A 14 2.127 -10.842 -9.564 1.00 0.00 C ATOM 0 HA PRO A 14 -0.376 -12.469 -8.066 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.562 -14.123 -9.174 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.393 -13.282 -10.173 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.309 -12.660 -9.756 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.305 -12.320 -11.152 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.053 -10.416 -9.179 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.784 -10.187 -10.365 1.00 0.00 H new ATOM 204 N ALA A 15 1.903 -12.039 -6.148 1.00 0.00 N ATOM 205 CA ALA A 15 2.549 -12.497 -4.884 1.00 0.00 C ATOM 206 C ALA A 15 2.698 -11.312 -3.926 1.00 0.00 C ATOM 207 O ALA A 15 3.419 -10.371 -4.195 1.00 0.00 O ATOM 208 CB ALA A 15 3.929 -13.077 -5.200 1.00 0.00 C ATOM 0 H ALA A 15 1.937 -11.033 -6.313 1.00 0.00 H new ATOM 0 HA ALA A 15 1.931 -13.263 -4.416 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.403 -13.412 -4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.822 -13.922 -5.880 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.547 -12.311 -5.668 1.00 0.00 H new ATOM 214 N CYS A 16 2.023 -11.348 -2.807 1.00 0.00 N ATOM 215 CA CYS A 16 2.132 -10.219 -1.838 1.00 0.00 C ATOM 216 C CYS A 16 3.263 -10.502 -0.848 1.00 0.00 C ATOM 217 O CYS A 16 3.385 -11.592 -0.327 1.00 0.00 O ATOM 218 CB CYS A 16 0.812 -10.063 -1.070 1.00 0.00 C ATOM 219 SG CYS A 16 -0.514 -9.616 -2.219 1.00 0.00 S ATOM 0 H CYS A 16 1.404 -12.107 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 16 2.344 -9.299 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.565 -10.994 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.915 -9.296 -0.303 1.00 0.00 H new ATOM 224 N THR A 17 4.090 -9.526 -0.581 1.00 0.00 N ATOM 225 CA THR A 17 5.204 -9.744 0.382 1.00 0.00 C ATOM 226 C THR A 17 4.652 -10.442 1.624 1.00 0.00 C ATOM 227 O THR A 17 3.457 -10.596 1.778 1.00 0.00 O ATOM 228 CB THR A 17 5.817 -8.398 0.781 1.00 0.00 C ATOM 229 OG1 THR A 17 4.777 -7.483 1.100 1.00 0.00 O ATOM 230 CG2 THR A 17 6.647 -7.845 -0.379 1.00 0.00 C ATOM 0 H THR A 17 4.041 -8.592 -0.987 1.00 0.00 H new ATOM 0 HA THR A 17 5.974 -10.361 -0.081 1.00 0.00 H new ATOM 0 HB THR A 17 6.461 -8.536 1.649 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.167 -6.621 1.357 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.081 -6.888 -0.092 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.445 -8.547 -0.623 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.007 -7.706 -1.250 1.00 0.00 H new ATOM 238 N LEU A 18 5.503 -10.874 2.510 1.00 0.00 N ATOM 239 CA LEU A 18 5.003 -11.566 3.730 1.00 0.00 C ATOM 240 C LEU A 18 5.263 -10.698 4.963 1.00 0.00 C ATOM 241 O LEU A 18 4.455 -10.643 5.869 1.00 0.00 O ATOM 242 CB LEU A 18 5.720 -12.908 3.887 1.00 0.00 C ATOM 243 CG LEU A 18 5.219 -13.882 2.819 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.232 -15.015 2.646 1.00 0.00 C ATOM 245 CD2 LEU A 18 3.872 -14.466 3.254 1.00 0.00 C ATOM 0 H LEU A 18 6.516 -10.779 2.444 1.00 0.00 H new ATOM 0 HA LEU A 18 3.931 -11.736 3.632 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.797 -12.770 3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.537 -13.316 4.881 1.00 0.00 H new ATOM 0 HG LEU A 18 5.099 -13.354 1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.875 -15.709 1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.192 -14.601 2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.352 -15.544 3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.514 -15.160 2.494 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.993 -14.994 4.200 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.149 -13.660 3.379 1.00 0.00 H new ATOM 257 N GLU A 19 6.378 -10.020 5.008 1.00 0.00 N ATOM 258 CA GLU A 19 6.673 -9.160 6.188 1.00 0.00 C ATOM 259 C GLU A 19 5.413 -8.375 6.556 1.00 0.00 C ATOM 260 O GLU A 19 4.564 -8.125 5.723 1.00 0.00 O ATOM 261 CB GLU A 19 7.804 -8.191 5.849 1.00 0.00 C ATOM 262 CG GLU A 19 7.642 -7.697 4.410 1.00 0.00 C ATOM 263 CD GLU A 19 8.840 -8.153 3.575 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.271 -9.280 3.760 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.306 -7.369 2.765 1.00 0.00 O ATOM 0 H GLU A 19 7.094 -10.025 4.282 1.00 0.00 H new ATOM 0 HA GLU A 19 6.979 -9.781 7.030 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.792 -7.346 6.538 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.768 -8.685 5.968 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.718 -8.087 3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.567 -6.610 4.394 1.00 0.00 H new ATOM 272 N TYR A 20 5.272 -7.993 7.794 1.00 0.00 N ATOM 273 CA TYR A 20 4.051 -7.243 8.196 1.00 0.00 C ATOM 274 C TYR A 20 4.344 -5.742 8.262 1.00 0.00 C ATOM 275 O TYR A 20 4.785 -5.225 9.271 1.00 0.00 O ATOM 276 CB TYR A 20 3.577 -7.730 9.567 1.00 0.00 C ATOM 277 CG TYR A 20 2.290 -7.029 9.934 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.217 -7.009 9.031 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.169 -6.398 11.178 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.023 -6.358 9.375 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.977 -5.749 11.520 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.095 -5.728 10.621 1.00 0.00 C ATOM 283 OH TYR A 20 -1.270 -5.087 10.960 1.00 0.00 O ATOM 0 H TYR A 20 5.945 -8.166 8.541 1.00 0.00 H new ATOM 0 HA TYR A 20 3.272 -7.419 7.454 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.423 -8.809 9.548 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.340 -7.530 10.319 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.310 -7.495 8.071 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.995 -6.412 11.873 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.804 -6.342 8.681 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.884 -5.263 12.480 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.186 -4.704 11.858 1.00 0.00 H new ATOM 293 N ARG A 21 4.071 -5.040 7.200 1.00 0.00 N ATOM 294 CA ARG A 21 4.291 -3.566 7.188 1.00 0.00 C ATOM 295 C ARG A 21 2.961 -2.905 6.819 1.00 0.00 C ATOM 296 O ARG A 21 2.651 -2.750 5.659 1.00 0.00 O ATOM 297 CB ARG A 21 5.360 -3.203 6.152 1.00 0.00 C ATOM 298 CG ARG A 21 5.122 -3.987 4.859 1.00 0.00 C ATOM 299 CD ARG A 21 6.373 -3.910 3.981 1.00 0.00 C ATOM 300 NE ARG A 21 7.019 -2.577 4.147 1.00 0.00 N ATOM 301 CZ ARG A 21 8.319 -2.486 4.226 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.947 -2.972 5.261 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.991 -1.906 3.268 1.00 0.00 N ATOM 0 H ARG A 21 3.702 -5.426 6.331 1.00 0.00 H new ATOM 0 HA ARG A 21 4.633 -3.222 8.164 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.333 -2.133 5.948 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.351 -3.427 6.546 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.889 -5.027 5.089 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.264 -3.578 4.325 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.071 -4.701 4.255 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.107 -4.069 2.936 1.00 0.00 H new ATOM 0 HE ARG A 21 6.445 -1.735 4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.422 -3.424 6.010 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.963 -2.900 5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.500 -1.525 2.459 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.007 -1.834 3.329 1.00 0.00 H new ATOM 317 N PRO A 22 2.198 -2.562 7.823 1.00 0.00 N ATOM 318 CA PRO A 22 0.865 -1.962 7.633 1.00 0.00 C ATOM 319 C PRO A 22 0.948 -0.560 7.041 1.00 0.00 C ATOM 320 O PRO A 22 1.403 0.363 7.682 1.00 0.00 O ATOM 321 CB PRO A 22 0.273 -1.943 9.048 1.00 0.00 C ATOM 322 CG PRO A 22 1.469 -2.028 10.020 1.00 0.00 C ATOM 323 CD PRO A 22 2.606 -2.706 9.236 1.00 0.00 C ATOM 0 HA PRO A 22 0.254 -2.522 6.926 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.301 -1.032 9.217 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.408 -2.781 9.196 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.767 -1.036 10.360 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.210 -2.604 10.908 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.565 -2.224 9.426 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.715 -3.754 9.516 1.00 0.00 H new ATOM 331 N LEU A 23 0.502 -0.386 5.821 1.00 0.00 N ATOM 332 CA LEU A 23 0.550 0.964 5.213 1.00 0.00 C ATOM 333 C LEU A 23 -0.850 1.579 5.267 1.00 0.00 C ATOM 334 O LEU A 23 -1.803 1.025 4.754 1.00 0.00 O ATOM 335 CB LEU A 23 1.020 0.835 3.768 1.00 0.00 C ATOM 336 CG LEU A 23 2.249 -0.073 3.729 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.145 -1.017 2.540 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.510 0.773 3.586 1.00 0.00 C ATOM 0 H LEU A 23 0.111 -1.119 5.230 1.00 0.00 H new ATOM 0 HA LEU A 23 1.242 1.607 5.756 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.225 0.421 3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.263 1.817 3.361 1.00 0.00 H new ATOM 0 HG LEU A 23 2.299 -0.648 4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.021 -1.665 2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.246 -1.626 2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.093 -0.437 1.619 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.384 0.122 3.559 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.458 1.350 2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.590 1.453 4.434 1.00 0.00 H new ATOM 350 N CYS A 24 -0.983 2.716 5.895 1.00 0.00 N ATOM 351 CA CYS A 24 -2.324 3.362 5.992 1.00 0.00 C ATOM 352 C CYS A 24 -2.623 4.091 4.686 1.00 0.00 C ATOM 353 O CYS A 24 -1.803 4.826 4.172 1.00 0.00 O ATOM 354 CB CYS A 24 -2.327 4.380 7.149 1.00 0.00 C ATOM 355 SG CYS A 24 -3.637 5.619 6.913 1.00 0.00 S ATOM 0 H CYS A 24 -0.222 3.225 6.345 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.081 2.600 6.176 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.477 3.861 8.096 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.358 4.875 7.207 1.00 0.00 H new ATOM 360 N GLY A 25 -3.803 3.930 4.166 1.00 0.00 N ATOM 361 CA GLY A 25 -4.150 4.655 2.922 1.00 0.00 C ATOM 362 C GLY A 25 -4.171 6.152 3.251 1.00 0.00 C ATOM 363 O GLY A 25 -3.802 6.545 4.337 1.00 0.00 O ATOM 0 H GLY A 25 -4.537 3.332 4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.421 4.445 2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.121 4.331 2.548 1.00 0.00 H new ATOM 367 N SER A 26 -4.607 6.995 2.355 1.00 0.00 N ATOM 368 CA SER A 26 -4.644 8.447 2.693 1.00 0.00 C ATOM 369 C SER A 26 -6.018 8.806 3.259 1.00 0.00 C ATOM 370 O SER A 26 -6.326 9.962 3.472 1.00 0.00 O ATOM 371 CB SER A 26 -4.369 9.273 1.438 1.00 0.00 C ATOM 372 OG SER A 26 -3.930 10.572 1.817 1.00 0.00 O ATOM 0 H SER A 26 -4.934 6.749 1.421 1.00 0.00 H new ATOM 0 HA SER A 26 -3.880 8.665 3.439 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.611 8.784 0.826 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.271 9.344 0.831 1.00 0.00 H new ATOM 0 HG SER A 26 -2.975 10.543 2.037 1.00 0.00 H new ATOM 378 N ASP A 27 -6.852 7.830 3.498 1.00 0.00 N ATOM 379 CA ASP A 27 -8.203 8.136 4.044 1.00 0.00 C ATOM 380 C ASP A 27 -8.421 7.400 5.371 1.00 0.00 C ATOM 381 O ASP A 27 -9.232 7.821 6.167 1.00 0.00 O ATOM 382 CB ASP A 27 -9.280 7.722 3.037 1.00 0.00 C ATOM 383 CG ASP A 27 -8.971 6.332 2.477 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.911 6.168 1.898 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.807 5.458 2.631 1.00 0.00 O ATOM 0 H ASP A 27 -6.657 6.841 3.340 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.272 9.209 4.222 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.258 7.719 3.519 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.327 8.447 2.225 1.00 0.00 H new ATOM 390 N ASN A 28 -7.685 6.325 5.605 1.00 0.00 N ATOM 391 CA ASN A 28 -7.801 5.535 6.891 1.00 0.00 C ATOM 392 C ASN A 28 -7.926 4.027 6.596 1.00 0.00 C ATOM 393 O ASN A 28 -8.349 3.261 7.438 1.00 0.00 O ATOM 394 CB ASN A 28 -9.020 5.979 7.714 1.00 0.00 C ATOM 395 CG ASN A 28 -9.149 5.109 8.967 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.159 4.742 9.569 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.335 4.761 9.387 1.00 0.00 N ATOM 0 H ASN A 28 -6.998 5.956 4.948 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.894 5.725 7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.916 7.026 7.997 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.925 5.900 7.111 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.431 4.181 10.221 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.166 5.069 8.882 1.00 0.00 H new ATOM 404 N LYS A 29 -7.564 3.581 5.422 1.00 0.00 N ATOM 405 CA LYS A 29 -7.676 2.116 5.129 1.00 0.00 C ATOM 406 C LYS A 29 -6.305 1.450 5.283 1.00 0.00 C ATOM 407 O LYS A 29 -5.459 1.538 4.417 1.00 0.00 O ATOM 408 CB LYS A 29 -8.188 1.900 3.699 1.00 0.00 C ATOM 409 CG LYS A 29 -8.986 3.121 3.242 1.00 0.00 C ATOM 410 CD LYS A 29 -9.840 2.747 2.029 1.00 0.00 C ATOM 411 CE LYS A 29 -8.934 2.510 0.819 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.772 2.258 -0.388 1.00 0.00 N ATOM 0 H LYS A 29 -7.200 4.155 4.661 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.380 1.671 5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.349 1.730 3.025 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.815 1.009 3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.622 3.477 4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.309 3.936 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.421 1.850 2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.552 3.544 1.813 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.294 3.377 0.656 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.278 1.659 1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.156 2.097 -1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.365 1.419 -0.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.380 3.083 -0.567 1.00 0.00 H new ATOM 426 N THR A 30 -6.082 0.780 6.384 1.00 0.00 N ATOM 427 CA THR A 30 -4.768 0.108 6.601 1.00 0.00 C ATOM 428 C THR A 30 -4.681 -1.164 5.752 1.00 0.00 C ATOM 429 O THR A 30 -5.669 -1.823 5.492 1.00 0.00 O ATOM 430 CB THR A 30 -4.629 -0.271 8.083 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.303 0.886 8.836 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.526 -1.327 8.260 1.00 0.00 C ATOM 0 H THR A 30 -6.755 0.670 7.143 1.00 0.00 H new ATOM 0 HA THR A 30 -3.969 0.791 6.312 1.00 0.00 H new ATOM 0 HB THR A 30 -5.574 -0.685 8.435 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.524 0.736 9.779 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.437 -1.587 9.315 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.780 -2.218 7.686 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.577 -0.925 7.904 1.00 0.00 H new ATOM 440 N TYR A 31 -3.495 -1.521 5.347 1.00 0.00 N ATOM 441 CA TYR A 31 -3.309 -2.760 4.543 1.00 0.00 C ATOM 442 C TYR A 31 -2.200 -3.582 5.197 1.00 0.00 C ATOM 443 O TYR A 31 -1.229 -3.039 5.682 1.00 0.00 O ATOM 444 CB TYR A 31 -2.947 -2.385 3.109 1.00 0.00 C ATOM 445 CG TYR A 31 -4.214 -1.984 2.390 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.695 -0.675 2.502 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.910 -2.920 1.617 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.871 -0.302 1.842 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.087 -2.547 0.955 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.567 -1.237 1.067 1.00 0.00 C ATOM 451 OH TYR A 31 -7.726 -0.869 0.417 1.00 0.00 O ATOM 0 H TYR A 31 -2.638 -1.002 5.541 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.225 -3.350 4.512 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.230 -1.564 3.101 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.474 -3.227 2.604 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.158 0.048 3.098 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.540 -3.931 1.531 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.242 0.708 1.931 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.624 -3.270 0.359 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.082 -1.637 -0.077 1.00 0.00 H new ATOM 461 N GLY A 32 -2.350 -4.879 5.254 1.00 0.00 N ATOM 462 CA GLY A 32 -1.315 -5.709 5.930 1.00 0.00 C ATOM 463 C GLY A 32 0.078 -5.294 5.474 1.00 0.00 C ATOM 464 O GLY A 32 0.924 -4.952 6.276 1.00 0.00 O ATOM 0 H GLY A 32 -3.139 -5.395 4.864 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.399 -5.598 7.011 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.480 -6.763 5.704 1.00 0.00 H new ATOM 468 N ASN A 33 0.333 -5.308 4.198 1.00 0.00 N ATOM 469 CA ASN A 33 1.683 -4.896 3.730 1.00 0.00 C ATOM 470 C ASN A 33 1.573 -4.109 2.436 1.00 0.00 C ATOM 471 O ASN A 33 0.546 -3.548 2.117 1.00 0.00 O ATOM 472 CB ASN A 33 2.584 -6.114 3.517 1.00 0.00 C ATOM 473 CG ASN A 33 2.063 -6.971 2.367 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.124 -6.604 1.691 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.645 -8.113 2.119 1.00 0.00 N ATOM 0 H ASN A 33 -0.324 -5.583 3.468 1.00 0.00 H new ATOM 0 HA ASN A 33 2.128 -4.265 4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.602 -5.788 3.303 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.625 -6.707 4.431 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.311 -8.700 1.355 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.434 -8.418 2.689 1.00 0.00 H new ATOM 482 N LYS A 34 2.647 -4.030 1.718 1.00 0.00 N ATOM 483 CA LYS A 34 2.666 -3.251 0.467 1.00 0.00 C ATOM 484 C LYS A 34 1.784 -3.881 -0.621 1.00 0.00 C ATOM 485 O LYS A 34 0.962 -3.217 -1.207 1.00 0.00 O ATOM 486 CB LYS A 34 4.122 -3.158 0.004 1.00 0.00 C ATOM 487 CG LYS A 34 4.494 -4.357 -0.874 1.00 0.00 C ATOM 488 CD LYS A 34 5.938 -4.203 -1.360 1.00 0.00 C ATOM 489 CE LYS A 34 5.970 -3.275 -2.577 1.00 0.00 C ATOM 490 NZ LYS A 34 6.265 -1.882 -2.134 1.00 0.00 N ATOM 0 H LYS A 34 3.530 -4.483 1.953 1.00 0.00 H new ATOM 0 HA LYS A 34 2.254 -2.258 0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.272 -2.233 -0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.782 -3.118 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.386 -5.283 -0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.817 -4.422 -1.726 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.560 -3.796 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.351 -5.177 -1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.728 -3.611 -3.284 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.013 -3.307 -3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.503 -1.249 -2.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.331 -1.854 -1.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.167 -1.570 -2.546 1.00 0.00 H new ATOM 504 N CYS A 35 1.946 -5.135 -0.921 1.00 0.00 N ATOM 505 CA CYS A 35 1.105 -5.737 -1.992 1.00 0.00 C ATOM 506 C CYS A 35 -0.373 -5.480 -1.693 1.00 0.00 C ATOM 507 O CYS A 35 -1.175 -5.286 -2.587 1.00 0.00 O ATOM 508 CB CYS A 35 1.359 -7.240 -2.051 1.00 0.00 C ATOM 509 SG CYS A 35 0.197 -8.005 -3.209 1.00 0.00 S ATOM 0 H CYS A 35 2.615 -5.765 -0.479 1.00 0.00 H new ATOM 0 HA CYS A 35 1.362 -5.285 -2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.384 -7.434 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.242 -7.678 -1.060 1.00 0.00 H new ATOM 514 N ASN A 36 -0.739 -5.484 -0.441 1.00 0.00 N ATOM 515 CA ASN A 36 -2.166 -5.255 -0.080 1.00 0.00 C ATOM 516 C ASN A 36 -2.506 -3.761 -0.150 1.00 0.00 C ATOM 517 O ASN A 36 -3.599 -3.385 -0.525 1.00 0.00 O ATOM 518 CB ASN A 36 -2.414 -5.762 1.343 1.00 0.00 C ATOM 519 CG ASN A 36 -2.742 -7.253 1.301 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.881 -7.635 1.117 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.782 -8.117 1.467 1.00 0.00 N ATOM 0 H ASN A 36 -0.111 -5.636 0.348 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.798 -5.793 -0.786 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.533 -5.590 1.961 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.236 -5.210 1.799 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.985 -9.116 1.443 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.827 -7.795 1.621 1.00 0.00 H new ATOM 528 N PHE A 37 -1.592 -2.906 0.223 1.00 0.00 N ATOM 529 CA PHE A 37 -1.886 -1.443 0.195 1.00 0.00 C ATOM 530 C PHE A 37 -1.997 -0.941 -1.228 1.00 0.00 C ATOM 531 O PHE A 37 -2.953 -0.301 -1.618 1.00 0.00 O ATOM 532 CB PHE A 37 -0.766 -0.659 0.886 1.00 0.00 C ATOM 533 CG PHE A 37 -1.087 0.799 0.785 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.384 1.244 0.997 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.086 1.691 0.417 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.694 2.601 0.846 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.380 3.046 0.268 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.685 3.507 0.480 1.00 0.00 C ATOM 0 H PHE A 37 -0.657 -3.156 0.545 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.832 -1.292 0.716 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.681 -0.958 1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.194 -0.871 0.414 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.155 0.543 1.279 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.919 1.335 0.247 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.703 2.949 1.010 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.399 3.740 -0.011 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.915 4.556 0.362 1.00 0.00 H new ATOM 548 N CYS A 38 -0.999 -1.207 -1.981 1.00 0.00 N ATOM 549 CA CYS A 38 -0.964 -0.740 -3.386 1.00 0.00 C ATOM 550 C CYS A 38 -2.117 -1.367 -4.168 1.00 0.00 C ATOM 551 O CYS A 38 -2.875 -0.674 -4.801 1.00 0.00 O ATOM 552 CB CYS A 38 0.376 -1.125 -4.022 1.00 0.00 C ATOM 553 SG CYS A 38 0.233 -1.116 -5.827 1.00 0.00 S ATOM 0 H CYS A 38 -0.181 -1.740 -1.686 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.071 0.344 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.151 -0.426 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.680 -2.114 -3.678 1.00 0.00 H new ATOM 558 N ASN A 39 -2.255 -2.672 -4.146 1.00 0.00 N ATOM 559 CA ASN A 39 -3.371 -3.302 -4.914 1.00 0.00 C ATOM 560 C ASN A 39 -4.623 -2.448 -4.745 1.00 0.00 C ATOM 561 O ASN A 39 -5.455 -2.359 -5.623 1.00 0.00 O ATOM 562 CB ASN A 39 -3.637 -4.714 -4.393 1.00 0.00 C ATOM 563 CG ASN A 39 -2.501 -5.639 -4.823 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.481 -5.184 -5.297 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.634 -6.929 -4.678 1.00 0.00 N ATOM 0 H ASN A 39 -1.652 -3.318 -3.637 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.100 -3.365 -5.968 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.719 -4.702 -3.306 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.587 -5.083 -4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.881 -7.555 -4.963 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.491 -7.312 -4.280 1.00 0.00 H new ATOM 572 N ALA A 40 -4.736 -1.788 -3.628 1.00 0.00 N ATOM 573 CA ALA A 40 -5.903 -0.901 -3.407 1.00 0.00 C ATOM 574 C ALA A 40 -5.685 0.368 -4.233 1.00 0.00 C ATOM 575 O ALA A 40 -6.537 0.798 -4.983 1.00 0.00 O ATOM 576 CB ALA A 40 -5.990 -0.545 -1.920 1.00 0.00 C ATOM 0 H ALA A 40 -4.068 -1.827 -2.859 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.829 -1.393 -3.706 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.847 0.107 -1.752 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.107 -1.457 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.078 -0.032 -1.615 1.00 0.00 H new ATOM 582 N VAL A 41 -4.528 0.956 -4.099 1.00 0.00 N ATOM 583 CA VAL A 41 -4.199 2.189 -4.867 1.00 0.00 C ATOM 584 C VAL A 41 -4.340 1.928 -6.371 1.00 0.00 C ATOM 585 O VAL A 41 -5.127 2.552 -7.050 1.00 0.00 O ATOM 586 CB VAL A 41 -2.749 2.579 -4.571 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.353 3.786 -5.426 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.604 2.922 -3.087 1.00 0.00 C ATOM 0 H VAL A 41 -3.786 0.629 -3.480 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.881 2.988 -4.575 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.093 1.742 -4.812 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.320 4.060 -5.212 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.450 3.532 -6.481 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.007 4.627 -5.194 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.571 3.200 -2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.261 3.756 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.876 2.055 -2.485 1.00 0.00 H new ATOM 598 N VAL A 42 -3.552 1.030 -6.898 1.00 0.00 N ATOM 599 CA VAL A 42 -3.592 0.733 -8.348 1.00 0.00 C ATOM 600 C VAL A 42 -4.994 0.286 -8.799 1.00 0.00 C ATOM 601 O VAL A 42 -5.381 0.521 -9.927 1.00 0.00 O ATOM 602 CB VAL A 42 -2.567 -0.369 -8.640 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.793 -1.575 -7.729 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.701 -0.798 -10.091 1.00 0.00 C ATOM 0 H VAL A 42 -2.872 0.483 -6.370 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.351 1.639 -8.904 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.566 0.021 -8.453 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.054 -2.344 -7.954 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.692 -1.268 -6.688 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.794 -1.974 -7.895 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.975 -1.582 -10.307 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.708 -1.177 -10.267 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.516 0.057 -10.742 1.00 0.00 H new ATOM 614 N GLU A 43 -5.763 -0.352 -7.953 1.00 0.00 N ATOM 615 CA GLU A 43 -7.125 -0.789 -8.389 1.00 0.00 C ATOM 616 C GLU A 43 -8.160 0.277 -8.018 1.00 0.00 C ATOM 617 O GLU A 43 -9.325 0.160 -8.340 1.00 0.00 O ATOM 618 CB GLU A 43 -7.503 -2.119 -7.721 1.00 0.00 C ATOM 619 CG GLU A 43 -8.136 -3.052 -8.757 1.00 0.00 C ATOM 620 CD GLU A 43 -9.538 -3.456 -8.295 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.223 -2.613 -7.740 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.901 -4.601 -8.504 1.00 0.00 O ATOM 0 H GLU A 43 -5.512 -0.587 -6.993 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.113 -0.925 -9.470 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.617 -2.586 -7.290 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.200 -1.941 -6.902 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.191 -2.554 -9.725 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.516 -3.939 -8.890 1.00 0.00 H new ATOM 629 N SER A 44 -7.751 1.304 -7.323 1.00 0.00 N ATOM 630 CA SER A 44 -8.726 2.360 -6.914 1.00 0.00 C ATOM 631 C SER A 44 -8.469 3.661 -7.684 1.00 0.00 C ATOM 632 O SER A 44 -8.748 4.738 -7.197 1.00 0.00 O ATOM 633 CB SER A 44 -8.575 2.628 -5.414 1.00 0.00 C ATOM 634 OG SER A 44 -9.211 3.858 -5.090 1.00 0.00 O ATOM 0 H SER A 44 -6.789 1.459 -7.021 1.00 0.00 H new ATOM 0 HA SER A 44 -9.735 2.012 -7.138 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.019 1.814 -4.841 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.520 2.669 -5.145 1.00 0.00 H new ATOM 0 HG SER A 44 -9.417 4.347 -5.914 1.00 0.00 H new ATOM 640 N ASN A 45 -7.952 3.582 -8.877 1.00 0.00 N ATOM 641 CA ASN A 45 -7.693 4.832 -9.649 1.00 0.00 C ATOM 642 C ASN A 45 -6.805 5.761 -8.818 1.00 0.00 C ATOM 643 O ASN A 45 -6.923 6.968 -8.867 1.00 0.00 O ATOM 644 CB ASN A 45 -9.022 5.525 -9.954 1.00 0.00 C ATOM 645 CG ASN A 45 -9.801 4.700 -10.980 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.960 3.507 -10.822 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.295 5.289 -12.034 1.00 0.00 N ATOM 0 H ASN A 45 -7.699 2.714 -9.350 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.190 4.590 -10.585 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.606 5.635 -9.040 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.842 6.529 -10.339 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.814 4.747 -12.725 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.162 6.291 -12.167 1.00 0.00 H new ATOM 654 N GLY A 46 -5.915 5.194 -8.054 1.00 0.00 N ATOM 655 CA GLY A 46 -5.002 6.012 -7.207 1.00 0.00 C ATOM 656 C GLY A 46 -5.795 7.056 -6.418 1.00 0.00 C ATOM 657 O GLY A 46 -5.341 8.162 -6.201 1.00 0.00 O ATOM 0 H GLY A 46 -5.779 4.186 -7.979 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.457 5.365 -6.520 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.261 6.507 -7.834 1.00 0.00 H new ATOM 661 N THR A 47 -6.966 6.702 -5.967 1.00 0.00 N ATOM 662 CA THR A 47 -7.781 7.658 -5.166 1.00 0.00 C ATOM 663 C THR A 47 -7.638 7.299 -3.682 1.00 0.00 C ATOM 664 O THR A 47 -8.090 8.013 -2.809 1.00 0.00 O ATOM 665 CB THR A 47 -9.249 7.550 -5.580 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.748 6.273 -5.208 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.365 7.724 -7.094 1.00 0.00 C ATOM 0 H THR A 47 -7.395 5.789 -6.119 1.00 0.00 H new ATOM 0 HA THR A 47 -7.436 8.678 -5.338 1.00 0.00 H new ATOM 0 HB THR A 47 -9.829 8.327 -5.082 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.009 5.712 -4.894 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.411 7.647 -7.390 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.978 8.703 -7.378 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.788 6.946 -7.595 1.00 0.00 H new ATOM 675 N LEU A 48 -7.006 6.190 -3.400 1.00 0.00 N ATOM 676 CA LEU A 48 -6.814 5.755 -1.989 1.00 0.00 C ATOM 677 C LEU A 48 -5.606 6.492 -1.404 1.00 0.00 C ATOM 678 O LEU A 48 -5.691 7.168 -0.399 1.00 0.00 O ATOM 679 CB LEU A 48 -6.586 4.232 -1.994 1.00 0.00 C ATOM 680 CG LEU A 48 -5.642 3.813 -0.864 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.168 4.348 0.462 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.569 2.287 -0.806 1.00 0.00 C ATOM 0 H LEU A 48 -6.610 5.560 -4.098 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.685 5.987 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.541 3.718 -1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.168 3.927 -2.953 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.648 4.219 -1.049 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.496 4.050 1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.223 5.436 0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.162 3.942 0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.897 1.985 -0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.564 1.882 -0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.194 1.904 -1.755 1.00 0.00 H new ATOM 694 N THR A 49 -4.489 6.359 -2.048 1.00 0.00 N ATOM 695 CA THR A 49 -3.243 7.022 -1.598 1.00 0.00 C ATOM 696 C THR A 49 -2.924 6.609 -0.164 1.00 0.00 C ATOM 697 O THR A 49 -3.576 5.763 0.404 1.00 0.00 O ATOM 698 CB THR A 49 -3.407 8.538 -1.687 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.786 8.878 -1.693 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.748 9.052 -2.967 1.00 0.00 C ATOM 0 H THR A 49 -4.385 5.800 -2.895 1.00 0.00 H new ATOM 0 HA THR A 49 -2.419 6.716 -2.242 1.00 0.00 H new ATOM 0 HB THR A 49 -2.929 8.998 -0.822 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.188 8.629 -0.835 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.866 10.134 -3.028 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.687 8.803 -2.955 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.220 8.586 -3.832 1.00 0.00 H new ATOM 708 N LEU A 50 -1.889 7.161 0.405 1.00 0.00 N ATOM 709 CA LEU A 50 -1.487 6.786 1.771 1.00 0.00 C ATOM 710 C LEU A 50 -1.437 8.032 2.665 1.00 0.00 C ATOM 711 O LEU A 50 -1.274 9.140 2.193 1.00 0.00 O ATOM 712 CB LEU A 50 -0.113 6.143 1.628 1.00 0.00 C ATOM 713 CG LEU A 50 0.512 5.863 2.975 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.514 4.360 3.187 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.946 6.386 2.975 1.00 0.00 C ATOM 0 H LEU A 50 -1.300 7.868 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.192 6.099 2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.202 5.213 1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.539 6.800 1.053 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.047 6.353 3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.961 4.130 4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.510 3.988 3.163 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.093 3.882 2.397 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.405 6.188 3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.516 5.884 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.942 7.460 2.788 1.00 0.00 H new ATOM 727 N SER A 51 -1.576 7.856 3.955 1.00 0.00 N ATOM 728 CA SER A 51 -1.538 9.017 4.880 1.00 0.00 C ATOM 729 C SER A 51 -0.295 8.889 5.757 1.00 0.00 C ATOM 730 O SER A 51 0.226 9.862 6.265 1.00 0.00 O ATOM 731 CB SER A 51 -2.790 9.022 5.768 1.00 0.00 C ATOM 732 OG SER A 51 -3.514 10.229 5.561 1.00 0.00 O ATOM 0 H SER A 51 -1.715 6.951 4.404 1.00 0.00 H new ATOM 0 HA SER A 51 -1.509 9.945 4.309 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.419 8.163 5.533 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.506 8.931 6.816 1.00 0.00 H new ATOM 0 HG SER A 51 -4.314 10.232 6.127 1.00 0.00 H new ATOM 738 N HIS A 52 0.185 7.686 5.935 1.00 0.00 N ATOM 739 CA HIS A 52 1.396 7.481 6.777 1.00 0.00 C ATOM 740 C HIS A 52 1.743 5.990 6.807 1.00 0.00 C ATOM 741 O HIS A 52 0.873 5.140 6.800 1.00 0.00 O ATOM 742 CB HIS A 52 1.116 7.972 8.199 1.00 0.00 C ATOM 743 CG HIS A 52 0.105 7.068 8.847 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.364 6.398 10.033 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.166 6.701 8.479 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.727 5.669 10.333 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.688 5.820 9.419 1.00 0.00 N ATOM 0 H HIS A 52 -0.211 6.837 5.532 1.00 0.00 H new ATOM 0 HA HIS A 52 2.233 8.041 6.360 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.038 7.982 8.781 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.743 8.996 8.176 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.681 7.044 7.594 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.814 5.039 11.206 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.609 5.382 9.412 1.00 0.00 H new ATOM 755 N PHE A 53 3.007 5.664 6.837 1.00 0.00 N ATOM 756 CA PHE A 53 3.400 4.229 6.862 1.00 0.00 C ATOM 757 C PHE A 53 3.099 3.638 8.239 1.00 0.00 C ATOM 758 O PHE A 53 3.671 4.031 9.236 1.00 0.00 O ATOM 759 CB PHE A 53 4.894 4.099 6.570 1.00 0.00 C ATOM 760 CG PHE A 53 5.144 4.369 5.105 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.004 5.667 4.599 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.514 3.322 4.252 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.234 5.918 3.240 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.744 3.573 2.893 1.00 0.00 C ATOM 765 CZ PHE A 53 5.604 4.871 2.388 1.00 0.00 C ATOM 0 H PHE A 53 3.781 6.328 6.845 1.00 0.00 H new ATOM 0 HA PHE A 53 2.834 3.689 6.103 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.458 4.803 7.182 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.241 3.099 6.831 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.719 6.475 5.256 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.622 2.321 4.642 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.126 6.919 2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.029 2.765 2.235 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.782 5.065 1.340 1.00 0.00 H new ATOM 775 N GLY A 54 2.200 2.698 8.299 1.00 0.00 N ATOM 776 CA GLY A 54 1.850 2.076 9.593 1.00 0.00 C ATOM 777 C GLY A 54 0.369 1.724 9.577 1.00 0.00 C ATOM 778 O GLY A 54 -0.333 1.970 8.616 1.00 0.00 O ATOM 0 H GLY A 54 1.690 2.334 7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.450 1.181 9.757 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.067 2.760 10.413 1.00 0.00 H new ATOM 782 N LYS A 55 -0.108 1.162 10.636 1.00 0.00 N ATOM 783 CA LYS A 55 -1.553 0.800 10.698 1.00 0.00 C ATOM 784 C LYS A 55 -2.359 2.027 11.118 1.00 0.00 C ATOM 785 O LYS A 55 -2.418 2.376 12.281 1.00 0.00 O ATOM 786 CB LYS A 55 -1.803 -0.344 11.698 1.00 0.00 C ATOM 787 CG LYS A 55 -0.539 -0.651 12.507 1.00 0.00 C ATOM 788 CD LYS A 55 -0.854 -1.711 13.562 1.00 0.00 C ATOM 789 CE LYS A 55 -1.029 -1.035 14.922 1.00 0.00 C ATOM 790 NZ LYS A 55 0.293 -0.938 15.602 1.00 0.00 N ATOM 0 H LYS A 55 0.434 0.933 11.469 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.865 0.461 9.710 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.614 -0.071 12.373 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.122 -1.238 11.162 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.252 -1.005 11.846 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.172 0.256 12.986 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.762 -2.251 13.292 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.049 -2.444 13.609 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.458 -0.041 14.794 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.725 -1.605 15.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.175 -0.478 16.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.685 -1.892 15.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.944 -0.376 15.017 1.00 0.00 H new ATOM 804 N CYS A 56 -2.973 2.687 10.175 1.00 0.00 N ATOM 805 CA CYS A 56 -3.775 3.898 10.502 1.00 0.00 C ATOM 806 C CYS A 56 -4.577 3.657 11.783 1.00 0.00 C ATOM 807 O CYS A 56 -4.673 4.577 12.580 1.00 0.00 O ATOM 808 CB CYS A 56 -4.735 4.199 9.351 1.00 0.00 C ATOM 809 SG CYS A 56 -4.439 5.879 8.749 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.081 2.559 11.946 1.00 0.00 O ATOM 0 H CYS A 56 -2.953 2.437 9.186 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.104 4.744 10.650 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.590 3.481 8.544 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.767 4.097 9.687 1.00 0.00 H new