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 51 SER OG : rot 180:sc= -0.692 USER MOD Set 1.2: A 52 HIS : no HD1:sc= -8.81! C(o=-9.5!,f=-2.7!) USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= -0.695 USER MOD Set 2.2: A 33 ASN : amide:sc= -0.0482 K(o=-0.45,f=-7.5!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.293 K(o=-0.45,f=-1) 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 11 TYR OH : rot 116:sc= -3.93! 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 26 SER OG : rot -4:sc= 0.309 USER MOD Single : A 28 ASN : amide:sc= -2.35! C(o=-2.4!,f=-3.7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -37:sc= 0.682 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.507 USER MOD Single : A 34 LYS NZ :NH3+ -132:sc= -0.157 (180deg=-1.34!) USER MOD Single : A 39 ASN : amide:sc= -1.71 K(o=-1.7,f=-5.4!) USER MOD Single : A 44 SER OG : rot 156:sc= -2.13! USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 47 THR OG1 : rot -85:sc= 0.185 USER MOD Single : A 49 THR OG1 : rot -68:sc= 0.947 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 3.559 8.983 -1.226 1.00 0.00 N ATOM 59 CA SER A 5 2.739 7.863 -1.770 1.00 0.00 C ATOM 60 C SER A 5 3.549 6.567 -1.721 1.00 0.00 C ATOM 61 O SER A 5 4.743 6.578 -1.501 1.00 0.00 O ATOM 62 CB SER A 5 2.353 8.169 -3.219 1.00 0.00 C ATOM 63 OG SER A 5 3.480 7.957 -4.059 1.00 0.00 O ATOM 0 HA SER A 5 1.836 7.750 -1.170 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.527 7.529 -3.530 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.009 9.199 -3.306 1.00 0.00 H new ATOM 0 HG SER A 5 3.236 8.150 -4.988 1.00 0.00 H new ATOM 69 N VAL A 6 2.907 5.447 -1.921 1.00 0.00 N ATOM 70 CA VAL A 6 3.641 4.150 -1.881 1.00 0.00 C ATOM 71 C VAL A 6 4.195 3.823 -3.264 1.00 0.00 C ATOM 72 O VAL A 6 3.937 4.509 -4.233 1.00 0.00 O ATOM 73 CB VAL A 6 2.683 3.040 -1.440 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.744 2.674 -2.593 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.480 1.804 -1.019 1.00 0.00 C ATOM 0 H VAL A 6 1.907 5.375 -2.110 1.00 0.00 H new ATOM 0 HA VAL A 6 4.467 4.226 -1.174 1.00 0.00 H new ATOM 0 HB VAL A 6 2.094 3.396 -0.595 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.065 1.884 -2.273 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.167 3.552 -2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.330 2.326 -3.443 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.793 1.017 -0.706 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.076 1.452 -1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.139 2.061 -0.190 1.00 0.00 H new ATOM 85 N ASP A 7 4.952 2.768 -3.358 1.00 0.00 N ATOM 86 CA ASP A 7 5.527 2.368 -4.674 1.00 0.00 C ATOM 87 C ASP A 7 4.590 1.358 -5.337 1.00 0.00 C ATOM 88 O ASP A 7 4.240 0.350 -4.754 1.00 0.00 O ATOM 89 CB ASP A 7 6.903 1.731 -4.459 1.00 0.00 C ATOM 90 CG ASP A 7 7.674 1.721 -5.781 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.033 1.734 -6.818 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.894 1.702 -5.733 1.00 0.00 O ATOM 0 H ASP A 7 5.200 2.161 -2.577 1.00 0.00 H new ATOM 0 HA ASP A 7 5.635 3.244 -5.313 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.460 2.288 -3.706 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.790 0.714 -4.084 1.00 0.00 H new ATOM 97 N CYS A 8 4.169 1.621 -6.542 1.00 0.00 N ATOM 98 CA CYS A 8 3.243 0.672 -7.221 1.00 0.00 C ATOM 99 C CYS A 8 3.706 0.434 -8.665 1.00 0.00 C ATOM 100 O CYS A 8 2.919 0.479 -9.589 1.00 0.00 O ATOM 101 CB CYS A 8 1.838 1.270 -7.235 1.00 0.00 C ATOM 102 SG CYS A 8 1.023 0.904 -5.667 1.00 0.00 S ATOM 0 H CYS A 8 4.424 2.447 -7.084 1.00 0.00 H new ATOM 0 HA CYS A 8 3.240 -0.277 -6.684 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.890 2.348 -7.389 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.262 0.857 -8.063 1.00 0.00 H new ATOM 107 N SER A 9 4.972 0.185 -8.870 1.00 0.00 N ATOM 108 CA SER A 9 5.468 -0.046 -10.260 1.00 0.00 C ATOM 109 C SER A 9 5.428 -1.533 -10.594 1.00 0.00 C ATOM 110 O SER A 9 5.649 -1.940 -11.718 1.00 0.00 O ATOM 111 CB SER A 9 6.902 0.467 -10.384 1.00 0.00 C ATOM 112 OG SER A 9 6.879 1.842 -10.739 1.00 0.00 O ATOM 0 H SER A 9 5.682 0.132 -8.140 1.00 0.00 H new ATOM 0 HA SER A 9 4.826 0.491 -10.958 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.432 0.332 -9.441 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.442 -0.106 -11.138 1.00 0.00 H new ATOM 0 HG SER A 9 7.797 2.175 -10.818 1.00 0.00 H new ATOM 118 N GLU A 10 5.163 -2.344 -9.623 1.00 0.00 N ATOM 119 CA GLU A 10 5.119 -3.815 -9.857 1.00 0.00 C ATOM 120 C GLU A 10 3.713 -4.342 -9.570 1.00 0.00 C ATOM 121 O GLU A 10 3.502 -5.530 -9.440 1.00 0.00 O ATOM 122 CB GLU A 10 6.109 -4.504 -8.913 1.00 0.00 C ATOM 123 CG GLU A 10 7.292 -3.576 -8.619 1.00 0.00 C ATOM 124 CD GLU A 10 7.762 -2.911 -9.912 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.542 -3.487 -10.964 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.326 -1.833 -9.828 1.00 0.00 O ATOM 0 H GLU A 10 4.972 -2.055 -8.664 1.00 0.00 H new ATOM 0 HA GLU A 10 5.382 -4.023 -10.894 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.609 -4.773 -7.983 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.467 -5.430 -9.362 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.999 -2.816 -7.894 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.109 -4.143 -8.173 1.00 0.00 H new ATOM 133 N TYR A 11 2.753 -3.471 -9.453 1.00 0.00 N ATOM 134 CA TYR A 11 1.376 -3.912 -9.153 1.00 0.00 C ATOM 135 C TYR A 11 0.477 -3.631 -10.368 1.00 0.00 C ATOM 136 O TYR A 11 0.844 -2.877 -11.247 1.00 0.00 O ATOM 137 CB TYR A 11 0.921 -3.149 -7.907 1.00 0.00 C ATOM 138 CG TYR A 11 1.743 -3.644 -6.735 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.365 -4.796 -6.033 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.898 -2.952 -6.362 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.148 -5.249 -4.959 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.676 -3.402 -5.290 1.00 0.00 C ATOM 143 CZ TYR A 11 3.301 -4.551 -4.589 1.00 0.00 C ATOM 144 OH TYR A 11 4.069 -5.001 -3.536 1.00 0.00 O ATOM 0 H TYR A 11 2.870 -2.463 -9.554 1.00 0.00 H new ATOM 0 HA TYR A 11 1.321 -4.983 -8.957 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.059 -2.077 -8.044 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.141 -3.313 -7.725 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.473 -5.335 -6.317 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.192 -2.065 -6.904 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.859 -6.138 -4.418 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.566 -2.861 -5.004 1.00 0.00 H new ATOM 0 HH TYR A 11 4.955 -5.262 -3.865 1.00 0.00 H new ATOM 154 N PRO A 12 -0.648 -4.297 -10.402 1.00 0.00 N ATOM 155 CA PRO A 12 -1.073 -5.205 -9.329 1.00 0.00 C ATOM 156 C PRO A 12 -0.400 -6.574 -9.467 1.00 0.00 C ATOM 157 O PRO A 12 -0.212 -7.086 -10.553 1.00 0.00 O ATOM 158 CB PRO A 12 -2.591 -5.298 -9.523 1.00 0.00 C ATOM 159 CG PRO A 12 -2.875 -4.905 -10.997 1.00 0.00 C ATOM 160 CD PRO A 12 -1.590 -4.245 -11.536 1.00 0.00 C ATOM 0 HA PRO A 12 -0.799 -4.852 -8.335 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.947 -6.307 -9.316 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.111 -4.629 -8.837 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.136 -5.783 -11.588 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.718 -4.217 -11.058 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.200 -4.782 -12.401 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.773 -3.219 -11.854 1.00 0.00 H new ATOM 168 N LYS A 13 -0.036 -7.165 -8.360 1.00 0.00 N ATOM 169 CA LYS A 13 0.632 -8.496 -8.394 1.00 0.00 C ATOM 170 C LYS A 13 -0.372 -9.580 -7.986 1.00 0.00 C ATOM 171 O LYS A 13 -1.177 -9.369 -7.102 1.00 0.00 O ATOM 172 CB LYS A 13 1.797 -8.495 -7.403 1.00 0.00 C ATOM 173 CG LYS A 13 3.118 -8.371 -8.162 1.00 0.00 C ATOM 174 CD LYS A 13 4.288 -8.550 -7.194 1.00 0.00 C ATOM 175 CE LYS A 13 5.211 -9.656 -7.709 1.00 0.00 C ATOM 176 NZ LYS A 13 5.185 -10.806 -6.762 1.00 0.00 N ATOM 0 H LYS A 13 -0.175 -6.778 -7.426 1.00 0.00 H new ATOM 0 HA LYS A 13 0.999 -8.697 -9.400 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.690 -7.667 -6.702 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.789 -9.413 -6.816 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.167 -9.122 -8.950 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.180 -7.396 -8.646 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.841 -7.616 -7.098 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.917 -8.804 -6.201 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.891 -9.980 -8.699 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.228 -9.278 -7.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.812 -11.558 -7.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.510 -10.492 -5.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.214 -11.172 -6.687 1.00 0.00 H new ATOM 190 N PRO A 14 -0.293 -10.715 -8.640 1.00 0.00 N ATOM 191 CA PRO A 14 -1.187 -11.855 -8.361 1.00 0.00 C ATOM 192 C PRO A 14 -0.707 -12.622 -7.126 1.00 0.00 C ATOM 193 O PRO A 14 -1.143 -13.723 -6.854 1.00 0.00 O ATOM 194 CB PRO A 14 -1.072 -12.715 -9.620 1.00 0.00 C ATOM 195 CG PRO A 14 0.272 -12.336 -10.288 1.00 0.00 C ATOM 196 CD PRO A 14 0.674 -10.959 -9.734 1.00 0.00 C ATOM 0 HA PRO A 14 -2.213 -11.555 -8.149 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.095 -13.775 -9.369 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.907 -12.529 -10.295 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.037 -13.080 -10.066 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.168 -12.300 -11.372 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.700 -10.961 -9.366 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.612 -10.187 -10.501 1.00 0.00 H new ATOM 204 N ALA A 15 0.185 -12.040 -6.380 1.00 0.00 N ATOM 205 CA ALA A 15 0.706 -12.713 -5.158 1.00 0.00 C ATOM 206 C ALA A 15 1.369 -11.667 -4.260 1.00 0.00 C ATOM 207 O ALA A 15 2.218 -10.913 -4.693 1.00 0.00 O ATOM 208 CB ALA A 15 1.734 -13.772 -5.557 1.00 0.00 C ATOM 0 H ALA A 15 0.580 -11.118 -6.565 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.113 -13.193 -4.622 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.115 -14.264 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.262 -14.511 -6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.558 -13.297 -6.089 1.00 0.00 H new ATOM 214 N CYS A 16 0.982 -11.603 -3.015 1.00 0.00 N ATOM 215 CA CYS A 16 1.587 -10.593 -2.102 1.00 0.00 C ATOM 216 C CYS A 16 2.711 -11.228 -1.284 1.00 0.00 C ATOM 217 O CYS A 16 2.643 -12.379 -0.902 1.00 0.00 O ATOM 218 CB CYS A 16 0.512 -10.056 -1.153 1.00 0.00 C ATOM 219 SG CYS A 16 -0.677 -9.078 -2.098 1.00 0.00 S ATOM 0 H CYS A 16 0.275 -12.205 -2.592 1.00 0.00 H new ATOM 0 HA CYS A 16 1.996 -9.777 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.006 -10.882 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.969 -9.444 -0.376 1.00 0.00 H new ATOM 224 N THR A 17 3.742 -10.478 -1.003 1.00 0.00 N ATOM 225 CA THR A 17 4.866 -11.031 -0.200 1.00 0.00 C ATOM 226 C THR A 17 4.373 -11.274 1.225 1.00 0.00 C ATOM 227 O THR A 17 3.218 -11.584 1.447 1.00 0.00 O ATOM 228 CB THR A 17 6.021 -10.027 -0.173 1.00 0.00 C ATOM 229 OG1 THR A 17 5.804 -9.089 0.872 1.00 0.00 O ATOM 230 CG2 THR A 17 6.099 -9.292 -1.512 1.00 0.00 C ATOM 0 H THR A 17 3.853 -9.507 -1.295 1.00 0.00 H new ATOM 0 HA THR A 17 5.214 -11.965 -0.642 1.00 0.00 H new ATOM 0 HB THR A 17 6.958 -10.557 -0.001 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.543 -8.446 0.893 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.923 -8.578 -1.488 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.266 -10.012 -2.313 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.164 -8.761 -1.691 1.00 0.00 H new ATOM 238 N LEU A 18 5.232 -11.141 2.197 1.00 0.00 N ATOM 239 CA LEU A 18 4.790 -11.373 3.600 1.00 0.00 C ATOM 240 C LEU A 18 5.232 -10.215 4.506 1.00 0.00 C ATOM 241 O LEU A 18 4.734 -10.063 5.604 1.00 0.00 O ATOM 242 CB LEU A 18 5.393 -12.680 4.114 1.00 0.00 C ATOM 243 CG LEU A 18 6.917 -12.625 3.985 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.536 -12.310 5.348 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.435 -13.978 3.492 1.00 0.00 C ATOM 0 H LEU A 18 6.212 -10.884 2.083 1.00 0.00 H new ATOM 0 HA LEU A 18 3.702 -11.434 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.111 -12.838 5.155 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.000 -13.523 3.546 1.00 0.00 H new ATOM 0 HG LEU A 18 7.192 -11.847 3.273 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.621 -12.271 5.255 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.168 -11.347 5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.261 -13.087 6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.520 -13.940 3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.158 -14.755 4.204 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.996 -14.204 2.520 1.00 0.00 H new ATOM 257 N GLU A 19 6.154 -9.398 4.068 1.00 0.00 N ATOM 258 CA GLU A 19 6.603 -8.261 4.925 1.00 0.00 C ATOM 259 C GLU A 19 5.377 -7.592 5.549 1.00 0.00 C ATOM 260 O GLU A 19 4.323 -7.533 4.948 1.00 0.00 O ATOM 261 CB GLU A 19 7.361 -7.246 4.068 1.00 0.00 C ATOM 262 CG GLU A 19 8.704 -7.839 3.644 1.00 0.00 C ATOM 263 CD GLU A 19 8.851 -7.733 2.125 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.647 -6.647 1.606 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.160 -8.738 1.508 1.00 0.00 O ATOM 0 H GLU A 19 6.613 -9.468 3.160 1.00 0.00 H new ATOM 0 HA GLU A 19 7.261 -8.629 5.713 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.773 -6.985 3.188 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.519 -6.326 4.630 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.519 -7.310 4.137 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.767 -8.882 3.954 1.00 0.00 H new ATOM 272 N TYR A 20 5.497 -7.097 6.751 1.00 0.00 N ATOM 273 CA TYR A 20 4.324 -6.447 7.399 1.00 0.00 C ATOM 274 C TYR A 20 4.477 -4.927 7.365 1.00 0.00 C ATOM 275 O TYR A 20 4.994 -4.322 8.284 1.00 0.00 O ATOM 276 CB TYR A 20 4.209 -6.910 8.852 1.00 0.00 C ATOM 277 CG TYR A 20 2.980 -6.292 9.476 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.743 -6.393 8.828 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.077 -5.618 10.698 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.603 -5.820 9.402 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.937 -5.044 11.273 1.00 0.00 C ATOM 282 CZ TYR A 20 0.699 -5.145 10.625 1.00 0.00 C ATOM 283 OH TYR A 20 -0.425 -4.580 11.193 1.00 0.00 O ATOM 0 H TYR A 20 6.351 -7.114 7.309 1.00 0.00 H new ATOM 0 HA TYR A 20 3.424 -6.730 6.853 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.146 -7.997 8.896 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.099 -6.620 9.410 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.669 -6.913 7.885 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.031 -5.540 11.198 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.351 -5.898 8.902 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.012 -4.523 12.216 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.183 -4.151 12.040 1.00 0.00 H new ATOM 293 N ARG A 21 4.015 -4.304 6.319 1.00 0.00 N ATOM 294 CA ARG A 21 4.109 -2.820 6.226 1.00 0.00 C ATOM 295 C ARG A 21 2.693 -2.245 6.194 1.00 0.00 C ATOM 296 O ARG A 21 2.101 -2.111 5.145 1.00 0.00 O ATOM 297 CB ARG A 21 4.850 -2.431 4.945 1.00 0.00 C ATOM 298 CG ARG A 21 5.984 -3.426 4.689 1.00 0.00 C ATOM 299 CD ARG A 21 7.201 -2.684 4.137 1.00 0.00 C ATOM 300 NE ARG A 21 8.400 -3.563 4.231 1.00 0.00 N ATOM 301 CZ ARG A 21 9.593 -3.060 4.070 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.207 -2.502 5.078 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.173 -3.115 2.903 1.00 0.00 N ATOM 0 H ARG A 21 3.574 -4.760 5.520 1.00 0.00 H new ATOM 0 HA ARG A 21 4.654 -2.426 7.084 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.160 -2.424 4.101 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.251 -1.422 5.037 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.247 -3.939 5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.659 -4.189 3.982 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.027 -2.398 3.100 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.366 -1.764 4.698 1.00 0.00 H new ATOM 0 HE ARG A 21 8.288 -4.559 4.421 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.754 -2.459 5.991 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.140 -2.109 4.953 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.694 -3.551 2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.106 -2.721 2.778 1.00 0.00 H new ATOM 317 N PRO A 22 2.182 -1.928 7.349 1.00 0.00 N ATOM 318 CA PRO A 22 0.823 -1.387 7.476 1.00 0.00 C ATOM 319 C PRO A 22 0.734 0.008 6.870 1.00 0.00 C ATOM 320 O PRO A 22 1.106 0.974 7.488 1.00 0.00 O ATOM 321 CB PRO A 22 0.574 -1.373 8.993 1.00 0.00 C ATOM 322 CG PRO A 22 1.969 -1.402 9.657 1.00 0.00 C ATOM 323 CD PRO A 22 2.918 -2.043 8.626 1.00 0.00 C ATOM 0 HA PRO A 22 0.076 -1.976 6.944 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.020 -0.482 9.289 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.021 -2.234 9.298 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.298 -0.396 9.917 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.949 -1.980 10.581 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.874 -1.522 8.585 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.132 -3.083 8.872 1.00 0.00 H new ATOM 331 N LEU A 23 0.231 0.127 5.665 1.00 0.00 N ATOM 332 CA LEU A 23 0.113 1.473 5.049 1.00 0.00 C ATOM 333 C LEU A 23 -1.312 1.958 5.288 1.00 0.00 C ATOM 334 O LEU A 23 -2.266 1.335 4.866 1.00 0.00 O ATOM 335 CB LEU A 23 0.396 1.357 3.549 1.00 0.00 C ATOM 336 CG LEU A 23 1.675 0.544 3.349 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.520 -0.386 2.150 1.00 0.00 C ATOM 338 CD2 LEU A 23 2.848 1.486 3.104 1.00 0.00 C ATOM 0 H LEU A 23 -0.099 -0.648 5.090 1.00 0.00 H new ATOM 0 HA LEU A 23 0.824 2.177 5.482 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.441 0.874 3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.506 2.348 3.108 1.00 0.00 H new ATOM 0 HG LEU A 23 1.860 -0.049 4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.436 -0.961 2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.686 -1.066 2.323 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.327 0.204 1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.759 0.904 2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.656 2.082 2.212 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.970 2.146 3.963 1.00 0.00 H new ATOM 350 N CYS A 24 -1.475 3.043 5.998 1.00 0.00 N ATOM 351 CA CYS A 24 -2.860 3.516 6.290 1.00 0.00 C ATOM 352 C CYS A 24 -3.422 4.283 5.106 1.00 0.00 C ATOM 353 O CYS A 24 -3.036 5.390 4.853 1.00 0.00 O ATOM 354 CB CYS A 24 -2.878 4.424 7.529 1.00 0.00 C ATOM 355 SG CYS A 24 -3.767 3.574 8.847 1.00 0.00 S ATOM 0 H CYS A 24 -0.723 3.614 6.383 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.476 2.637 6.480 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.860 4.654 7.845 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.361 5.373 7.296 1.00 0.00 H new ATOM 360 N GLY A 25 -4.356 3.717 4.399 1.00 0.00 N ATOM 361 CA GLY A 25 -4.963 4.447 3.249 1.00 0.00 C ATOM 362 C GLY A 25 -5.246 5.876 3.711 1.00 0.00 C ATOM 363 O GLY A 25 -5.205 6.155 4.892 1.00 0.00 O ATOM 0 H GLY A 25 -4.727 2.782 4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.286 4.447 2.395 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.883 3.959 2.927 1.00 0.00 H new ATOM 367 N SER A 26 -5.552 6.788 2.841 1.00 0.00 N ATOM 368 CA SER A 26 -5.835 8.156 3.349 1.00 0.00 C ATOM 369 C SER A 26 -7.237 8.164 3.968 1.00 0.00 C ATOM 370 O SER A 26 -7.644 9.121 4.597 1.00 0.00 O ATOM 371 CB SER A 26 -5.765 9.163 2.205 1.00 0.00 C ATOM 372 OG SER A 26 -6.327 10.397 2.630 1.00 0.00 O ATOM 0 H SER A 26 -5.618 6.657 1.832 1.00 0.00 H new ATOM 0 HA SER A 26 -5.095 8.434 4.099 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.730 9.309 1.897 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.306 8.784 1.338 1.00 0.00 H new ATOM 0 HG SER A 26 -6.694 10.295 3.533 1.00 0.00 H new ATOM 378 N ASP A 27 -7.975 7.092 3.803 1.00 0.00 N ATOM 379 CA ASP A 27 -9.343 7.024 4.391 1.00 0.00 C ATOM 380 C ASP A 27 -9.291 6.229 5.701 1.00 0.00 C ATOM 381 O ASP A 27 -10.306 5.944 6.304 1.00 0.00 O ATOM 382 CB ASP A 27 -10.294 6.334 3.409 1.00 0.00 C ATOM 383 CG ASP A 27 -9.716 4.977 3.004 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.824 4.506 3.689 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.175 4.431 2.013 1.00 0.00 O ATOM 0 H ASP A 27 -7.685 6.262 3.285 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.704 8.033 4.589 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.274 6.201 3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.437 6.958 2.527 1.00 0.00 H new ATOM 390 N ASN A 28 -8.106 5.882 6.145 1.00 0.00 N ATOM 391 CA ASN A 28 -7.952 5.119 7.424 1.00 0.00 C ATOM 392 C ASN A 28 -8.111 3.611 7.187 1.00 0.00 C ATOM 393 O ASN A 28 -8.475 2.875 8.083 1.00 0.00 O ATOM 394 CB ASN A 28 -8.988 5.592 8.449 1.00 0.00 C ATOM 395 CG ASN A 28 -9.088 7.119 8.414 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.177 7.790 7.973 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.165 7.699 8.869 1.00 0.00 N ATOM 0 H ASN A 28 -7.230 6.098 5.670 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.950 5.306 7.810 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.959 5.149 8.229 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.704 5.259 9.447 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.242 8.716 8.854 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.930 7.135 9.239 1.00 0.00 H new ATOM 404 N LYS A 29 -7.819 3.137 6.007 1.00 0.00 N ATOM 405 CA LYS A 29 -7.934 1.670 5.753 1.00 0.00 C ATOM 406 C LYS A 29 -6.529 1.064 5.752 1.00 0.00 C ATOM 407 O LYS A 29 -5.827 1.098 4.761 1.00 0.00 O ATOM 408 CB LYS A 29 -8.603 1.420 4.403 1.00 0.00 C ATOM 409 CG LYS A 29 -9.522 0.203 4.518 1.00 0.00 C ATOM 410 CD LYS A 29 -10.304 0.023 3.216 1.00 0.00 C ATOM 411 CE LYS A 29 -11.185 -1.223 3.324 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.862 -1.467 2.020 1.00 0.00 N ATOM 0 H LYS A 29 -7.508 3.696 5.212 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.541 1.209 6.532 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.176 2.296 4.099 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.848 1.250 3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.934 -0.691 4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.211 0.333 5.352 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.919 0.902 3.023 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.616 -0.075 2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.580 -2.087 3.599 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.927 -1.090 4.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.461 -2.314 2.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.452 -0.646 1.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.147 -1.612 1.279 1.00 0.00 H new ATOM 426 N THR A 30 -6.104 0.531 6.864 1.00 0.00 N ATOM 427 CA THR A 30 -4.731 -0.048 6.947 1.00 0.00 C ATOM 428 C THR A 30 -4.617 -1.336 6.123 1.00 0.00 C ATOM 429 O THR A 30 -5.501 -2.170 6.115 1.00 0.00 O ATOM 430 CB THR A 30 -4.403 -0.354 8.411 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.299 0.864 9.135 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.078 -1.114 8.493 1.00 0.00 C ATOM 0 H THR A 30 -6.650 0.471 7.723 1.00 0.00 H new ATOM 0 HA THR A 30 -4.027 0.679 6.542 1.00 0.00 H new ATOM 0 HB THR A 30 -5.196 -0.967 8.841 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.873 1.544 8.572 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.847 -1.331 9.536 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.160 -2.048 7.938 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.282 -0.505 8.064 1.00 0.00 H new ATOM 440 N TYR A 31 -3.506 -1.503 5.452 1.00 0.00 N ATOM 441 CA TYR A 31 -3.272 -2.732 4.640 1.00 0.00 C ATOM 442 C TYR A 31 -2.020 -3.416 5.185 1.00 0.00 C ATOM 443 O TYR A 31 -1.042 -2.769 5.494 1.00 0.00 O ATOM 444 CB TYR A 31 -3.081 -2.341 3.175 1.00 0.00 C ATOM 445 CG TYR A 31 -4.435 -2.041 2.572 1.00 0.00 C ATOM 446 CD1 TYR A 31 -5.026 -0.787 2.770 1.00 0.00 C ATOM 447 CD2 TYR A 31 -5.103 -3.017 1.823 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.282 -0.510 2.220 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.359 -2.738 1.271 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.948 -1.485 1.470 1.00 0.00 C ATOM 451 OH TYR A 31 -8.186 -1.209 0.928 1.00 0.00 O ATOM 0 H TYR A 31 -2.741 -0.829 5.433 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.121 -3.413 4.702 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.432 -1.469 3.098 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.595 -3.149 2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.512 -0.033 3.348 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.649 -3.985 1.671 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.738 0.457 2.374 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.873 -3.490 0.691 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.510 -1.992 0.436 1.00 0.00 H new ATOM 461 N GLY A 32 -2.050 -4.711 5.349 1.00 0.00 N ATOM 462 CA GLY A 32 -0.872 -5.410 5.933 1.00 0.00 C ATOM 463 C GLY A 32 0.440 -4.923 5.317 1.00 0.00 C ATOM 464 O GLY A 32 1.352 -4.544 6.026 1.00 0.00 O ATOM 0 H GLY A 32 -2.837 -5.312 5.105 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.850 -5.247 7.011 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.971 -6.484 5.775 1.00 0.00 H new ATOM 468 N ASN A 33 0.569 -4.929 4.019 1.00 0.00 N ATOM 469 CA ASN A 33 1.858 -4.462 3.430 1.00 0.00 C ATOM 470 C ASN A 33 1.634 -3.718 2.125 1.00 0.00 C ATOM 471 O ASN A 33 0.533 -3.365 1.762 1.00 0.00 O ATOM 472 CB ASN A 33 2.792 -5.648 3.178 1.00 0.00 C ATOM 473 CG ASN A 33 2.139 -6.647 2.227 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.992 -6.497 1.855 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.834 -7.672 1.816 1.00 0.00 N ATOM 0 H ASN A 33 -0.143 -5.229 3.353 1.00 0.00 H new ATOM 0 HA ASN A 33 2.315 -3.780 4.147 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.732 -5.295 2.755 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.031 -6.138 4.122 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.415 -8.351 1.180 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.797 -7.795 2.130 1.00 0.00 H new ATOM 482 N LYS A 34 2.706 -3.460 1.446 1.00 0.00 N ATOM 483 CA LYS A 34 2.666 -2.718 0.174 1.00 0.00 C ATOM 484 C LYS A 34 1.875 -3.469 -0.900 1.00 0.00 C ATOM 485 O LYS A 34 1.350 -2.867 -1.811 1.00 0.00 O ATOM 486 CB LYS A 34 4.104 -2.572 -0.285 1.00 0.00 C ATOM 487 CG LYS A 34 4.629 -3.946 -0.718 1.00 0.00 C ATOM 488 CD LYS A 34 6.103 -3.826 -1.100 1.00 0.00 C ATOM 489 CE LYS A 34 6.212 -3.204 -2.493 1.00 0.00 C ATOM 490 NZ LYS A 34 6.440 -1.738 -2.366 1.00 0.00 N ATOM 0 H LYS A 34 3.642 -3.745 1.735 1.00 0.00 H new ATOM 0 HA LYS A 34 2.175 -1.757 0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.165 -1.867 -1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.718 -2.171 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.509 -4.666 0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.051 -4.319 -1.564 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.631 -3.211 -0.371 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.575 -4.808 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.032 -3.664 -3.045 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.300 -3.393 -3.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.787 -1.229 -2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.271 -1.444 -1.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.421 -1.515 -2.631 1.00 0.00 H new ATOM 504 N CYS A 35 1.797 -4.769 -0.834 1.00 0.00 N ATOM 505 CA CYS A 35 1.042 -5.500 -1.888 1.00 0.00 C ATOM 506 C CYS A 35 -0.452 -5.411 -1.588 1.00 0.00 C ATOM 507 O CYS A 35 -1.271 -5.356 -2.481 1.00 0.00 O ATOM 508 CB CYS A 35 1.471 -6.965 -1.927 1.00 0.00 C ATOM 509 SG CYS A 35 0.486 -7.830 -3.176 1.00 0.00 S ATOM 0 H CYS A 35 2.216 -5.349 -0.107 1.00 0.00 H new ATOM 0 HA CYS A 35 1.252 -5.048 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.532 -7.041 -2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.329 -7.426 -0.949 1.00 0.00 H new ATOM 514 N ASN A 36 -0.814 -5.384 -0.337 1.00 0.00 N ATOM 515 CA ASN A 36 -2.256 -5.283 0.013 1.00 0.00 C ATOM 516 C ASN A 36 -2.684 -3.819 -0.108 1.00 0.00 C ATOM 517 O ASN A 36 -3.835 -3.508 -0.334 1.00 0.00 O ATOM 518 CB ASN A 36 -2.466 -5.759 1.450 1.00 0.00 C ATOM 519 CG ASN A 36 -2.698 -7.270 1.456 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.811 -7.729 1.297 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.682 -8.065 1.636 1.00 0.00 N ATOM 0 H ASN A 36 -0.175 -5.427 0.457 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.849 -5.903 -0.659 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.596 -5.511 2.058 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.320 -5.247 1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.820 -9.076 1.644 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.748 -7.677 1.769 1.00 0.00 H new ATOM 528 N PHE A 37 -1.749 -2.924 0.045 1.00 0.00 N ATOM 529 CA PHE A 37 -2.057 -1.470 -0.045 1.00 0.00 C ATOM 530 C PHE A 37 -1.937 -1.011 -1.467 1.00 0.00 C ATOM 531 O PHE A 37 -2.588 -0.085 -1.910 1.00 0.00 O ATOM 532 CB PHE A 37 -1.039 -0.702 0.777 1.00 0.00 C ATOM 533 CG PHE A 37 -1.532 0.695 0.955 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.466 1.030 1.927 1.00 0.00 C ATOM 535 CD2 PHE A 37 -1.044 1.656 0.080 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.916 2.349 2.020 1.00 0.00 C ATOM 537 CE2 PHE A 37 -1.482 2.970 0.166 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.422 3.322 1.136 1.00 0.00 C ATOM 0 H PHE A 37 -0.770 -3.142 0.231 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.069 -1.297 0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.896 -1.180 1.746 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.071 -0.701 0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.841 0.277 2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.320 1.379 -0.672 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.643 2.620 2.771 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.098 3.716 -0.514 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.769 4.342 1.207 1.00 0.00 H new ATOM 548 N CYS A 38 -1.091 -1.649 -2.173 1.00 0.00 N ATOM 549 CA CYS A 38 -0.889 -1.246 -3.586 1.00 0.00 C ATOM 550 C CYS A 38 -1.954 -1.902 -4.456 1.00 0.00 C ATOM 551 O CYS A 38 -2.602 -1.245 -5.223 1.00 0.00 O ATOM 552 CB CYS A 38 0.506 -1.619 -4.090 1.00 0.00 C ATOM 553 SG CYS A 38 0.652 -1.072 -5.802 1.00 0.00 S ATOM 0 H CYS A 38 -0.523 -2.433 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.977 -0.161 -3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.271 -1.147 -3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.660 -2.696 -4.021 1.00 0.00 H new ATOM 558 N ASN A 39 -2.165 -3.183 -4.333 1.00 0.00 N ATOM 559 CA ASN A 39 -3.224 -3.832 -5.165 1.00 0.00 C ATOM 560 C ASN A 39 -4.483 -2.967 -5.110 1.00 0.00 C ATOM 561 O ASN A 39 -5.305 -2.980 -6.006 1.00 0.00 O ATOM 562 CB ASN A 39 -3.534 -5.226 -4.613 1.00 0.00 C ATOM 563 CG ASN A 39 -2.387 -6.176 -4.953 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.444 -5.794 -5.614 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.429 -7.408 -4.526 1.00 0.00 N ATOM 0 H ASN A 39 -1.659 -3.804 -3.702 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.881 -3.929 -6.195 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.673 -5.178 -3.533 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.466 -5.598 -5.038 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.669 -8.051 -4.748 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.222 -7.728 -3.970 1.00 0.00 H new ATOM 572 N ALA A 40 -4.630 -2.202 -4.066 1.00 0.00 N ATOM 573 CA ALA A 40 -5.816 -1.318 -3.953 1.00 0.00 C ATOM 574 C ALA A 40 -5.539 -0.030 -4.732 1.00 0.00 C ATOM 575 O ALA A 40 -6.352 0.426 -5.510 1.00 0.00 O ATOM 576 CB ALA A 40 -6.062 -0.990 -2.478 1.00 0.00 C ATOM 0 H ALA A 40 -3.976 -2.152 -3.285 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.698 -1.813 -4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.933 -0.340 -2.390 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.240 -1.912 -1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.189 -0.483 -2.067 1.00 0.00 H new ATOM 582 N VAL A 41 -4.387 0.550 -4.534 1.00 0.00 N ATOM 583 CA VAL A 41 -4.034 1.803 -5.262 1.00 0.00 C ATOM 584 C VAL A 41 -4.124 1.560 -6.774 1.00 0.00 C ATOM 585 O VAL A 41 -4.567 2.403 -7.529 1.00 0.00 O ATOM 586 CB VAL A 41 -2.600 2.200 -4.900 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.221 3.486 -5.639 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.495 2.421 -3.385 1.00 0.00 C ATOM 0 H VAL A 41 -3.670 0.208 -3.895 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.724 2.599 -4.981 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.918 1.403 -5.195 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.200 3.767 -5.380 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.291 3.322 -6.714 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.902 4.286 -5.349 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.474 2.703 -3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.178 3.216 -3.085 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.759 1.501 -2.864 1.00 0.00 H new ATOM 598 N VAL A 42 -3.699 0.407 -7.212 1.00 0.00 N ATOM 599 CA VAL A 42 -3.737 0.073 -8.658 1.00 0.00 C ATOM 600 C VAL A 42 -5.191 -0.104 -9.107 1.00 0.00 C ATOM 601 O VAL A 42 -5.592 0.392 -10.142 1.00 0.00 O ATOM 602 CB VAL A 42 -2.953 -1.232 -8.889 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.496 -1.055 -8.456 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.572 -2.354 -8.066 1.00 0.00 C ATOM 0 H VAL A 42 -3.321 -0.329 -6.615 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.285 0.878 -9.237 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.993 -1.479 -9.950 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.951 -1.984 -8.624 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.038 -0.255 -9.038 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.460 -0.799 -7.397 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.015 -3.276 -8.231 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.535 -2.093 -7.008 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.609 -2.497 -8.368 1.00 0.00 H new ATOM 614 N GLU A 43 -5.989 -0.802 -8.340 1.00 0.00 N ATOM 615 CA GLU A 43 -7.411 -0.997 -8.733 1.00 0.00 C ATOM 616 C GLU A 43 -8.273 0.102 -8.108 1.00 0.00 C ATOM 617 O GLU A 43 -9.479 -0.022 -8.021 1.00 0.00 O ATOM 618 CB GLU A 43 -7.900 -2.365 -8.246 1.00 0.00 C ATOM 619 CG GLU A 43 -8.710 -3.034 -9.354 1.00 0.00 C ATOM 620 CD GLU A 43 -8.040 -4.349 -9.755 1.00 0.00 C ATOM 621 OE1 GLU A 43 -7.697 -5.111 -8.866 1.00 0.00 O ATOM 622 OE2 GLU A 43 -7.880 -4.573 -10.943 1.00 0.00 O ATOM 0 H GLU A 43 -5.716 -1.243 -7.462 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.491 -0.949 -9.819 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.051 -2.991 -7.971 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.512 -2.248 -7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.728 -3.222 -9.012 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.781 -2.372 -10.217 1.00 0.00 H new ATOM 629 N SER A 44 -7.673 1.169 -7.658 1.00 0.00 N ATOM 630 CA SER A 44 -8.480 2.253 -7.029 1.00 0.00 C ATOM 631 C SER A 44 -8.216 3.584 -7.735 1.00 0.00 C ATOM 632 O SER A 44 -8.602 4.631 -7.257 1.00 0.00 O ATOM 633 CB SER A 44 -8.097 2.382 -5.554 1.00 0.00 C ATOM 634 OG SER A 44 -6.779 2.906 -5.455 1.00 0.00 O ATOM 0 H SER A 44 -6.668 1.337 -7.698 1.00 0.00 H new ATOM 0 HA SER A 44 -9.537 2.004 -7.118 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.801 3.037 -5.040 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.152 1.409 -5.066 1.00 0.00 H new ATOM 0 HG SER A 44 -6.665 3.343 -4.585 1.00 0.00 H new ATOM 640 N ASN A 45 -7.564 3.556 -8.865 1.00 0.00 N ATOM 641 CA ASN A 45 -7.278 4.826 -9.591 1.00 0.00 C ATOM 642 C ASN A 45 -6.347 5.698 -8.743 1.00 0.00 C ATOM 643 O ASN A 45 -6.167 6.870 -9.004 1.00 0.00 O ATOM 644 CB ASN A 45 -8.585 5.579 -9.857 1.00 0.00 C ATOM 645 CG ASN A 45 -9.168 5.127 -11.197 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.217 3.948 -11.485 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.617 6.022 -12.033 1.00 0.00 N ATOM 0 H ASN A 45 -7.217 2.710 -9.317 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.798 4.597 -10.542 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.298 5.388 -9.055 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.402 6.653 -9.871 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.009 5.732 -12.929 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.576 7.012 -11.791 1.00 0.00 H new ATOM 654 N GLY A 46 -5.753 5.127 -7.730 1.00 0.00 N ATOM 655 CA GLY A 46 -4.828 5.909 -6.861 1.00 0.00 C ATOM 656 C GLY A 46 -5.625 6.881 -5.990 1.00 0.00 C ATOM 657 O GLY A 46 -5.101 7.859 -5.495 1.00 0.00 O ATOM 0 H GLY A 46 -5.869 4.149 -7.466 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.250 5.233 -6.231 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.116 6.459 -7.476 1.00 0.00 H new ATOM 661 N THR A 47 -6.882 6.608 -5.785 1.00 0.00 N ATOM 662 CA THR A 47 -7.710 7.502 -4.928 1.00 0.00 C ATOM 663 C THR A 47 -7.523 7.094 -3.465 1.00 0.00 C ATOM 664 O THR A 47 -8.035 7.728 -2.562 1.00 0.00 O ATOM 665 CB THR A 47 -9.184 7.358 -5.314 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.684 6.129 -4.807 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.320 7.375 -6.838 1.00 0.00 C ATOM 0 H THR A 47 -7.373 5.803 -6.174 1.00 0.00 H new ATOM 0 HA THR A 47 -7.402 8.538 -5.067 1.00 0.00 H new ATOM 0 HB THR A 47 -9.753 8.186 -4.892 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.484 5.408 -5.440 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.370 7.272 -7.111 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.934 8.317 -7.227 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.752 6.547 -7.263 1.00 0.00 H new ATOM 675 N LEU A 48 -6.791 6.038 -3.227 1.00 0.00 N ATOM 676 CA LEU A 48 -6.560 5.575 -1.836 1.00 0.00 C ATOM 677 C LEU A 48 -5.398 6.365 -1.233 1.00 0.00 C ATOM 678 O LEU A 48 -5.586 7.303 -0.484 1.00 0.00 O ATOM 679 CB LEU A 48 -6.230 4.074 -1.882 1.00 0.00 C ATOM 680 CG LEU A 48 -5.502 3.638 -0.609 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.301 4.074 0.616 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.361 2.113 -0.604 1.00 0.00 C ATOM 0 H LEU A 48 -6.341 5.474 -3.947 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.444 5.734 -1.218 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.149 3.499 -1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.610 3.860 -2.752 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.515 4.100 -0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.779 3.762 1.521 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.407 5.159 0.614 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.288 3.613 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.843 1.799 0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.350 1.656 -0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.790 1.798 -1.477 1.00 0.00 H new ATOM 694 N THR A 49 -4.202 5.975 -1.547 1.00 0.00 N ATOM 695 CA THR A 49 -3.011 6.669 -0.995 1.00 0.00 C ATOM 696 C THR A 49 -3.058 6.504 0.511 1.00 0.00 C ATOM 697 O THR A 49 -4.014 5.992 1.035 1.00 0.00 O ATOM 698 CB THR A 49 -3.039 8.157 -1.360 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.513 8.909 -0.251 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.955 8.390 -2.566 1.00 0.00 C ATOM 0 H THR A 49 -3.994 5.195 -2.171 1.00 0.00 H new ATOM 0 HA THR A 49 -2.096 6.245 -1.407 1.00 0.00 H new ATOM 0 HB THR A 49 -2.029 8.478 -1.616 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.458 8.702 -0.095 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.966 9.451 -2.815 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.585 7.821 -3.419 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.966 8.064 -2.323 1.00 0.00 H new ATOM 708 N LEU A 50 -2.052 6.898 1.227 1.00 0.00 N ATOM 709 CA LEU A 50 -2.125 6.712 2.690 1.00 0.00 C ATOM 710 C LEU A 50 -1.789 7.988 3.441 1.00 0.00 C ATOM 711 O LEU A 50 -1.152 8.898 2.949 1.00 0.00 O ATOM 712 CB LEU A 50 -1.193 5.587 3.143 1.00 0.00 C ATOM 713 CG LEU A 50 0.227 5.723 2.601 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.302 5.112 1.209 1.00 0.00 C ATOM 715 CD2 LEU A 50 0.687 7.184 2.553 1.00 0.00 C ATOM 0 H LEU A 50 -1.200 7.332 0.871 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.155 6.442 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.158 5.570 4.232 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.607 4.631 2.822 1.00 0.00 H new ATOM 0 HG LEU A 50 0.894 5.191 3.279 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.317 5.210 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.033 4.057 1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.390 5.631 0.546 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.703 7.233 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.020 7.754 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.665 7.605 3.558 1.00 0.00 H new ATOM 727 N SER A 51 -2.217 8.017 4.655 1.00 0.00 N ATOM 728 CA SER A 51 -1.963 9.152 5.548 1.00 0.00 C ATOM 729 C SER A 51 -0.550 9.040 6.075 1.00 0.00 C ATOM 730 O SER A 51 -0.019 9.932 6.703 1.00 0.00 O ATOM 731 CB SER A 51 -3.002 9.064 6.655 1.00 0.00 C ATOM 732 OG SER A 51 -2.829 10.116 7.594 1.00 0.00 O ATOM 0 H SER A 51 -2.757 7.264 5.081 1.00 0.00 H new ATOM 0 HA SER A 51 -2.046 10.118 5.050 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.003 9.115 6.226 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.920 8.102 7.161 1.00 0.00 H new ATOM 0 HG SER A 51 -3.508 10.042 8.297 1.00 0.00 H new ATOM 738 N HIS A 52 0.059 7.942 5.776 1.00 0.00 N ATOM 739 CA HIS A 52 1.464 7.706 6.207 1.00 0.00 C ATOM 740 C HIS A 52 1.774 6.209 6.172 1.00 0.00 C ATOM 741 O HIS A 52 0.886 5.370 6.196 1.00 0.00 O ATOM 742 CB HIS A 52 1.671 8.226 7.631 1.00 0.00 C ATOM 743 CG HIS A 52 0.522 7.784 8.492 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.552 6.595 9.200 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.699 8.351 8.760 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.617 6.485 9.855 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.417 7.529 9.624 1.00 0.00 N ATOM 0 H HIS A 52 -0.358 7.180 5.242 1.00 0.00 H new ATOM 0 HA HIS A 52 2.131 8.235 5.526 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.610 7.848 8.036 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.740 9.314 7.627 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.049 9.292 8.361 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.878 5.652 10.491 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.352 7.689 9.999 1.00 0.00 H new ATOM 755 N PHE A 53 3.035 5.869 6.127 1.00 0.00 N ATOM 756 CA PHE A 53 3.418 4.437 6.101 1.00 0.00 C ATOM 757 C PHE A 53 3.421 3.893 7.525 1.00 0.00 C ATOM 758 O PHE A 53 4.261 4.231 8.336 1.00 0.00 O ATOM 759 CB PHE A 53 4.808 4.281 5.498 1.00 0.00 C ATOM 760 CG PHE A 53 4.756 4.602 4.024 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.476 5.908 3.598 1.00 0.00 C ATOM 762 CD2 PHE A 53 4.984 3.593 3.084 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.424 6.201 2.230 1.00 0.00 C ATOM 764 CE2 PHE A 53 4.932 3.887 1.717 1.00 0.00 C ATOM 765 CZ PHE A 53 4.652 5.189 1.291 1.00 0.00 C ATOM 0 H PHE A 53 3.814 6.527 6.107 1.00 0.00 H new ATOM 0 HA PHE A 53 2.701 3.884 5.494 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.511 4.945 6.001 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.169 3.263 5.647 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.301 6.687 4.325 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.200 2.587 3.413 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.208 7.206 1.900 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.108 3.108 0.990 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.612 5.414 0.235 1.00 0.00 H new ATOM 775 N GLY A 54 2.478 3.060 7.827 1.00 0.00 N ATOM 776 CA GLY A 54 2.381 2.481 9.180 1.00 0.00 C ATOM 777 C GLY A 54 0.903 2.396 9.553 1.00 0.00 C ATOM 778 O GLY A 54 0.035 2.737 8.774 1.00 0.00 O ATOM 0 H GLY A 54 1.755 2.750 7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.838 1.492 9.204 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.920 3.099 9.898 1.00 0.00 H new ATOM 782 N LYS A 55 0.613 1.973 10.735 1.00 0.00 N ATOM 783 CA LYS A 55 -0.813 1.897 11.165 1.00 0.00 C ATOM 784 C LYS A 55 -1.296 3.303 11.525 1.00 0.00 C ATOM 785 O LYS A 55 -0.524 4.157 11.915 1.00 0.00 O ATOM 786 CB LYS A 55 -0.989 0.971 12.382 1.00 0.00 C ATOM 787 CG LYS A 55 0.350 0.368 12.823 1.00 0.00 C ATOM 788 CD LYS A 55 0.097 -0.722 13.868 1.00 0.00 C ATOM 789 CE LYS A 55 1.417 -1.095 14.546 1.00 0.00 C ATOM 790 NZ LYS A 55 1.441 -0.537 15.928 1.00 0.00 N ATOM 0 H LYS A 55 1.295 1.673 11.432 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.399 1.486 10.343 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.427 1.532 13.208 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.687 0.171 12.135 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.873 -0.051 11.964 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.992 1.145 13.239 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.619 -0.370 14.611 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.342 -1.600 13.394 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.528 -2.179 14.578 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.257 -0.705 13.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.338 -0.790 16.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.354 0.498 15.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.648 -0.929 16.475 1.00 0.00 H new ATOM 804 N CYS A 56 -2.568 3.548 11.385 1.00 0.00 N ATOM 805 CA CYS A 56 -3.121 4.895 11.700 1.00 0.00 C ATOM 806 C CYS A 56 -2.852 5.235 13.167 1.00 0.00 C ATOM 807 O CYS A 56 -2.407 4.355 13.887 1.00 0.00 O ATOM 808 CB CYS A 56 -4.630 4.890 11.442 1.00 0.00 C ATOM 809 SG CYS A 56 -4.941 5.005 9.661 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.093 6.368 13.546 1.00 0.00 O ATOM 0 H CYS A 56 -3.255 2.866 11.063 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.642 5.643 11.068 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.075 3.978 11.841 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.100 5.727 11.959 1.00 0.00 H new