USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.62 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 113:sc= 1.03 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 113:sc= 0.53 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.049 8.914 8.308 1.00 0.00 N ATOM 47 CA CYS A 4 8.153 7.815 7.870 1.00 0.00 C ATOM 48 C CYS A 4 7.363 7.205 9.074 1.00 0.00 C ATOM 49 O CYS A 4 7.600 7.529 10.244 1.00 0.00 O ATOM 50 CB CYS A 4 8.981 6.743 7.172 1.00 0.00 C ATOM 51 SG CYS A 4 10.209 5.794 8.093 1.00 0.00 S ATOM 0 HA CYS A 4 7.417 8.219 7.175 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.282 6.029 6.736 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.501 7.225 6.344 1.00 0.00 H new ATOM 56 N ILE A 5 6.406 6.291 8.747 1.00 0.00 N ATOM 57 CA ILE A 5 5.621 5.558 9.810 1.00 0.00 C ATOM 58 C ILE A 5 6.153 4.115 9.745 1.00 0.00 C ATOM 59 O ILE A 5 5.757 3.320 8.897 1.00 0.00 O ATOM 60 CB ILE A 5 4.055 5.567 9.601 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.560 6.996 9.347 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.324 4.964 10.846 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.101 7.076 8.946 1.00 0.00 C ATOM 0 H ILE A 5 6.157 6.042 7.790 1.00 0.00 H new ATOM 0 HA ILE A 5 5.759 6.048 10.774 1.00 0.00 H new ATOM 0 HB ILE A 5 3.826 4.950 8.732 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.712 7.589 10.249 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.168 7.447 8.563 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.247 4.981 10.679 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.652 3.936 10.998 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.563 5.555 11.730 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.825 8.118 8.784 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.945 6.512 8.027 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.482 6.656 9.739 1.00 0.00 H new ATOM 75 N ALA A 6 7.057 3.724 10.642 1.00 0.00 N ATOM 76 CA ALA A 6 7.676 2.366 10.537 1.00 0.00 C ATOM 77 C ALA A 6 6.770 1.200 11.102 1.00 0.00 C ATOM 78 O ALA A 6 7.265 0.101 11.377 1.00 0.00 O ATOM 79 CB ALA A 6 9.002 2.449 11.314 1.00 0.00 C ATOM 0 H ALA A 6 7.380 4.289 11.427 1.00 0.00 H new ATOM 0 HA ALA A 6 7.817 2.113 9.486 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.507 1.484 11.276 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.640 3.210 10.865 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.799 2.712 12.352 1.00 0.00 H new ATOM 85 N GLU A 7 5.453 1.457 11.262 1.00 0.00 N ATOM 86 CA GLU A 7 4.506 0.559 11.975 1.00 0.00 C ATOM 87 C GLU A 7 3.141 0.374 11.316 1.00 0.00 C ATOM 88 O GLU A 7 2.560 1.318 10.807 1.00 0.00 O ATOM 89 CB GLU A 7 4.304 1.147 13.415 1.00 0.00 C ATOM 90 CG GLU A 7 5.385 0.786 14.455 1.00 0.00 C ATOM 91 CD GLU A 7 5.494 -0.716 14.750 1.00 0.00 C ATOM 92 OE1 GLU A 7 6.321 -1.449 14.211 1.00 0.00 O ATOM 93 OE2 GLU A 7 4.564 -1.139 15.666 1.00 0.00 O ATOM 0 H GLU A 7 5.009 2.300 10.898 1.00 0.00 H new ATOM 0 HA GLU A 7 4.953 -0.435 11.967 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.252 2.233 13.338 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.339 0.808 13.792 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.350 1.147 14.100 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.170 1.313 15.384 1.00 0.00 H new ATOM 101 N ASP A 8 2.654 -0.884 11.454 1.00 0.00 N ATOM 102 CA ASP A 8 1.266 -1.326 11.164 1.00 0.00 C ATOM 103 C ASP A 8 0.430 -0.756 12.347 1.00 0.00 C ATOM 104 O ASP A 8 0.747 -0.883 13.536 1.00 0.00 O ATOM 105 CB ASP A 8 1.106 -2.861 11.141 1.00 0.00 C ATOM 106 CG ASP A 8 2.069 -3.583 10.184 1.00 0.00 C ATOM 107 OD1 ASP A 8 1.827 -3.786 8.995 1.00 0.00 O ATOM 108 OD2 ASP A 8 3.225 -3.965 10.811 1.00 0.00 O ATOM 0 H ASP A 8 3.241 -1.650 11.784 1.00 0.00 H new ATOM 0 HA ASP A 8 0.958 -0.979 10.178 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.258 -3.246 12.149 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.082 -3.104 10.858 1.00 0.00 H new ATOM 114 N TYR A 9 -0.628 -0.086 11.935 1.00 0.00 N ATOM 115 CA TYR A 9 -1.517 0.786 12.769 1.00 0.00 C ATOM 116 C TYR A 9 -0.761 1.961 13.512 1.00 0.00 C ATOM 117 O TYR A 9 -1.279 2.485 14.505 1.00 0.00 O ATOM 118 CB TYR A 9 -2.296 -0.123 13.774 1.00 0.00 C ATOM 119 CG TYR A 9 -3.311 -1.077 13.110 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.335 -0.582 12.287 1.00 0.00 C ATOM 121 CD2 TYR A 9 -3.189 -2.457 13.289 1.00 0.00 C ATOM 122 CE1 TYR A 9 -5.244 -1.450 11.694 1.00 0.00 C ATOM 123 CE2 TYR A 9 -4.126 -3.320 12.733 1.00 0.00 C ATOM 124 CZ TYR A 9 -5.161 -2.817 11.945 1.00 0.00 C ATOM 125 OH TYR A 9 -6.042 -3.676 11.343 1.00 0.00 O ATOM 0 H TYR A 9 -0.930 -0.119 10.961 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.209 1.294 12.097 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.578 -0.714 14.343 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.823 0.511 14.486 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.417 0.481 12.113 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.364 -2.855 13.861 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.013 -1.065 11.040 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.052 -4.383 12.912 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.847 -4.594 11.624 1.00 0.00 H new ATOM 135 N GLY A 10 0.396 2.447 12.993 1.00 0.00 N ATOM 136 CA GLY A 10 1.018 3.718 13.448 1.00 0.00 C ATOM 137 C GLY A 10 0.253 4.882 12.809 1.00 0.00 C ATOM 138 O GLY A 10 -0.307 4.788 11.713 1.00 0.00 O ATOM 0 H GLY A 10 0.919 1.975 12.255 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.982 3.791 14.535 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.069 3.751 13.161 1.00 0.00 H new ATOM 142 N LYS A 11 0.236 5.993 13.530 1.00 0.00 N ATOM 143 CA LYS A 11 -0.665 7.130 13.164 1.00 0.00 C ATOM 144 C LYS A 11 -0.127 7.828 11.882 1.00 0.00 C ATOM 145 O LYS A 11 1.054 8.134 11.694 1.00 0.00 O ATOM 146 CB LYS A 11 -0.764 8.174 14.285 1.00 0.00 C ATOM 147 CG LYS A 11 -1.888 9.231 14.123 1.00 0.00 C ATOM 148 CD LYS A 11 -2.118 10.139 15.348 1.00 0.00 C ATOM 149 CE LYS A 11 -0.979 11.140 15.623 1.00 0.00 C ATOM 150 NZ LYS A 11 -1.300 12.021 16.760 1.00 0.00 N ATOM 0 H LYS A 11 0.812 6.152 14.356 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.659 6.715 12.994 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.915 7.652 15.230 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.191 8.694 14.357 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.652 9.860 13.264 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.820 8.714 13.894 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.045 10.693 15.205 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.254 9.512 16.229 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.057 10.597 15.831 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.800 11.743 14.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.514 12.683 16.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.166 12.557 16.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.447 11.446 17.614 1.00 0.00 H new ATOM 163 N CYS A 12 -1.132 8.025 11.043 1.00 0.00 N ATOM 164 CA CYS A 12 -0.986 8.461 9.633 1.00 0.00 C ATOM 165 C CYS A 12 -2.056 9.515 9.266 1.00 0.00 C ATOM 166 O CYS A 12 -2.895 9.947 10.067 1.00 0.00 O ATOM 167 CB CYS A 12 -1.119 7.214 8.699 1.00 0.00 C ATOM 168 SG CYS A 12 -2.802 6.661 8.401 1.00 0.00 S ATOM 0 H CYS A 12 -2.105 7.886 11.316 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.006 8.920 9.503 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.654 7.446 7.741 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.554 6.390 9.136 1.00 0.00 H new ATOM 173 N THR A 13 -1.981 9.919 7.991 1.00 0.00 N ATOM 174 CA THR A 13 -3.004 10.795 7.362 1.00 0.00 C ATOM 175 C THR A 13 -3.143 10.374 5.869 1.00 0.00 C ATOM 176 O THR A 13 -2.211 9.908 5.202 1.00 0.00 O ATOM 177 CB THR A 13 -2.600 12.327 7.441 1.00 0.00 C ATOM 178 OG1 THR A 13 -1.350 12.545 8.103 1.00 0.00 O ATOM 179 CG2 THR A 13 -3.596 13.169 8.226 1.00 0.00 C ATOM 0 H THR A 13 -1.221 9.656 7.363 1.00 0.00 H new ATOM 0 HA THR A 13 -3.946 10.678 7.898 1.00 0.00 H new ATOM 0 HB THR A 13 -2.560 12.621 6.392 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.152 13.505 8.120 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.262 14.206 8.243 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.575 13.111 7.751 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.665 12.794 9.247 1.00 0.00 H new ATOM 187 N TRP A 14 -4.357 10.633 5.358 1.00 0.00 N ATOM 188 CA TRP A 14 -4.662 10.556 3.897 1.00 0.00 C ATOM 189 C TRP A 14 -4.369 12.000 3.393 1.00 0.00 C ATOM 190 O TRP A 14 -5.154 12.937 3.572 1.00 0.00 O ATOM 191 CB TRP A 14 -6.122 10.104 3.639 1.00 0.00 C ATOM 192 CG TRP A 14 -6.476 8.633 3.957 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.653 7.601 4.493 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.721 8.044 3.778 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.373 6.413 4.672 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.640 6.696 4.205 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.951 8.566 3.297 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.782 5.862 4.164 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -10.064 7.724 3.258 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.981 6.392 3.686 1.00 0.00 C ATOM 0 H TRP A 14 -5.158 10.901 5.930 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.066 9.811 3.369 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.782 10.744 4.225 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.351 10.287 2.589 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.606 7.720 4.731 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -6.035 5.533 5.062 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.024 9.592 2.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.727 4.836 4.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -11.005 8.106 2.892 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.860 5.765 3.645 1.00 0.00 H new ATOM 211 N GLY A 15 -3.158 12.140 2.830 1.00 0.00 N ATOM 212 CA GLY A 15 -2.525 13.455 2.551 1.00 0.00 C ATOM 213 C GLY A 15 -1.694 13.743 3.834 1.00 0.00 C ATOM 214 O GLY A 15 -2.069 14.585 4.654 1.00 0.00 O ATOM 0 H GLY A 15 -2.582 11.346 2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.892 13.415 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.271 14.230 2.375 1.00 0.00 H new ATOM 218 N GLY A 16 -0.604 12.975 3.993 1.00 0.00 N ATOM 219 CA GLY A 16 0.162 12.883 5.249 1.00 0.00 C ATOM 220 C GLY A 16 1.449 12.063 5.076 1.00 0.00 C ATOM 221 O GLY A 16 2.027 11.951 3.987 1.00 0.00 O ATOM 0 H GLY A 16 -0.225 12.394 3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.414 13.886 5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.459 12.426 6.020 1.00 0.00 H new ATOM 225 N THR A 17 1.850 11.448 6.198 1.00 0.00 N ATOM 226 CA THR A 17 2.908 10.390 6.186 1.00 0.00 C ATOM 227 C THR A 17 2.128 9.040 5.992 1.00 0.00 C ATOM 228 O THR A 17 1.020 8.819 6.509 1.00 0.00 O ATOM 229 CB THR A 17 3.775 10.308 7.505 1.00 0.00 C ATOM 230 OG1 THR A 17 4.005 11.611 8.032 1.00 0.00 O ATOM 231 CG2 THR A 17 5.163 9.678 7.235 1.00 0.00 C ATOM 0 H THR A 17 1.471 11.652 7.123 1.00 0.00 H new ATOM 0 HA THR A 17 3.626 10.614 5.397 1.00 0.00 H new ATOM 0 HB THR A 17 3.214 9.692 8.208 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.542 11.543 8.849 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.731 9.638 8.164 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.035 8.669 6.844 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.702 10.283 6.506 1.00 0.00 H new ATOM 239 N LYS A 18 2.784 8.155 5.233 1.00 0.00 N ATOM 240 CA LYS A 18 2.391 6.726 5.090 1.00 0.00 C ATOM 241 C LYS A 18 3.592 5.896 5.618 1.00 0.00 C ATOM 242 O LYS A 18 4.644 6.385 6.071 1.00 0.00 O ATOM 243 CB LYS A 18 2.033 6.357 3.618 1.00 0.00 C ATOM 244 CG LYS A 18 1.109 7.320 2.831 1.00 0.00 C ATOM 245 CD LYS A 18 0.714 6.853 1.415 1.00 0.00 C ATOM 246 CE LYS A 18 -0.203 5.614 1.384 1.00 0.00 C ATOM 247 NZ LYS A 18 -0.645 5.291 0.017 1.00 0.00 N ATOM 0 H LYS A 18 3.612 8.401 4.691 1.00 0.00 H new ATOM 0 HA LYS A 18 1.486 6.515 5.659 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.965 6.260 3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.562 5.374 3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.199 7.476 3.410 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.606 8.287 2.750 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.213 7.674 0.902 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.621 6.632 0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.327 4.760 1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.074 5.791 2.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.259 4.452 0.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.173 6.096 -0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.185 5.096 -0.579 1.00 0.00 H new ATOM 260 N CYS A 19 3.389 4.576 5.605 1.00 0.00 N ATOM 261 CA CYS A 19 4.355 3.669 6.277 1.00 0.00 C ATOM 262 C CYS A 19 5.612 3.491 5.374 1.00 0.00 C ATOM 263 O CYS A 19 5.642 3.515 4.140 1.00 0.00 O ATOM 264 CB CYS A 19 3.680 2.351 6.699 1.00 0.00 C ATOM 265 SG CYS A 19 3.003 2.667 8.332 1.00 0.00 S ATOM 0 H CYS A 19 2.598 4.113 5.157 1.00 0.00 H new ATOM 0 HA CYS A 19 4.702 4.112 7.210 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.896 2.068 5.996 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.398 1.531 6.723 1.00 0.00 H new ATOM 270 N CYS A 20 6.667 3.441 6.202 1.00 0.00 N ATOM 271 CA CYS A 20 8.091 3.609 5.868 1.00 0.00 C ATOM 272 C CYS A 20 8.621 2.788 4.654 1.00 0.00 C ATOM 273 O CYS A 20 9.269 3.378 3.785 1.00 0.00 O ATOM 274 CB CYS A 20 8.901 3.211 7.120 1.00 0.00 C ATOM 275 SG CYS A 20 10.484 4.075 7.069 1.00 0.00 S ATOM 0 H CYS A 20 6.537 3.269 7.199 1.00 0.00 H new ATOM 0 HA CYS A 20 8.210 4.650 5.568 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.354 3.474 8.025 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.058 2.133 7.144 1.00 0.00 H new ATOM 280 N ARG A 21 8.371 1.466 4.613 1.00 0.00 N ATOM 281 CA ARG A 21 8.865 0.563 3.520 1.00 0.00 C ATOM 282 C ARG A 21 7.866 0.400 2.323 1.00 0.00 C ATOM 283 O ARG A 21 7.748 -0.652 1.687 1.00 0.00 O ATOM 284 CB ARG A 21 9.187 -0.785 4.237 1.00 0.00 C ATOM 285 CG ARG A 21 10.078 -1.770 3.445 1.00 0.00 C ATOM 286 CD ARG A 21 10.368 -3.064 4.230 1.00 0.00 C ATOM 287 NE ARG A 21 11.136 -4.045 3.395 1.00 0.00 N ATOM 288 CZ ARG A 21 12.380 -4.320 3.331 1.00 0.00 C ATOM 289 NH1 ARG A 21 13.298 -3.711 4.075 1.00 0.00 N ATOM 290 NH2 ARG A 21 12.775 -5.253 2.484 1.00 0.00 N ATOM 0 H ARG A 21 7.825 0.982 5.326 1.00 0.00 H new ATOM 0 HA ARG A 21 9.742 0.986 3.031 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.677 -0.563 5.185 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.247 -1.283 4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.589 -2.021 2.504 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.020 -1.282 3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.935 -2.827 5.130 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.429 -3.514 4.553 1.00 0.00 H new ATOM 0 HE ARG A 21 10.556 -4.594 2.761 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.020 -2.986 4.736 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.281 -3.969 3.985 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.091 -5.735 1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.764 -5.492 2.413 1.00 0.00 H new ATOM 303 N GLY A 22 7.167 1.495 2.025 1.00 0.00 N ATOM 304 CA GLY A 22 6.095 1.553 1.001 1.00 0.00 C ATOM 305 C GLY A 22 4.856 0.705 1.318 1.00 0.00 C ATOM 306 O GLY A 22 4.525 -0.250 0.610 1.00 0.00 O ATOM 0 H GLY A 22 7.324 2.389 2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.786 2.591 0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.506 1.227 0.046 1.00 0.00 H new ATOM 310 N ARG A 23 4.227 1.090 2.425 1.00 0.00 N ATOM 311 CA ARG A 23 3.146 0.310 3.068 1.00 0.00 C ATOM 312 C ARG A 23 1.905 1.250 3.260 1.00 0.00 C ATOM 313 O ARG A 23 2.088 2.397 3.702 1.00 0.00 O ATOM 314 CB ARG A 23 3.666 -0.233 4.426 1.00 0.00 C ATOM 315 CG ARG A 23 4.724 -1.352 4.415 1.00 0.00 C ATOM 316 CD ARG A 23 4.221 -2.724 3.929 1.00 0.00 C ATOM 317 NE ARG A 23 5.326 -3.738 3.958 1.00 0.00 N ATOM 318 CZ ARG A 23 6.176 -4.090 3.074 1.00 0.00 C ATOM 319 NH1 ARG A 23 6.218 -3.559 1.856 1.00 0.00 N ATOM 320 NH2 ARG A 23 7.056 -5.024 3.384 1.00 0.00 N ATOM 0 H ARG A 23 4.447 1.958 2.914 1.00 0.00 H new ATOM 0 HA ARG A 23 2.846 -0.539 2.453 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.079 0.608 4.983 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.806 -0.596 4.989 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.553 -1.041 3.779 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.121 -1.465 5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.398 -3.059 4.560 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.830 -2.635 2.915 1.00 0.00 H new ATOM 0 HE ARG A 23 5.414 -4.236 4.844 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.550 -2.835 1.592 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.918 -3.876 1.185 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.046 -5.446 4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.746 -5.323 2.695 1.00 0.00 H new ATOM 333 N PRO A 24 0.636 0.840 2.954 1.00 0.00 N ATOM 334 CA PRO A 24 -0.521 1.775 2.935 1.00 0.00 C ATOM 335 C PRO A 24 -1.015 2.227 4.350 1.00 0.00 C ATOM 336 O PRO A 24 -0.546 1.796 5.412 1.00 0.00 O ATOM 337 CB PRO A 24 -1.579 0.978 2.134 1.00 0.00 C ATOM 338 CG PRO A 24 -1.204 -0.494 2.267 1.00 0.00 C ATOM 339 CD PRO A 24 0.319 -0.471 2.347 1.00 0.00 C ATOM 0 HA PRO A 24 -0.272 2.736 2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.580 1.160 2.525 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.585 1.284 1.088 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.645 -0.941 3.158 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.552 -1.075 1.413 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.697 -1.292 2.955 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.770 -0.571 1.360 1.00 0.00 H new ATOM 347 N CYS A 25 -1.964 3.171 4.306 1.00 0.00 N ATOM 348 CA CYS A 25 -2.610 3.751 5.507 1.00 0.00 C ATOM 349 C CYS A 25 -4.131 3.711 5.236 1.00 0.00 C ATOM 350 O CYS A 25 -4.623 4.157 4.194 1.00 0.00 O ATOM 351 CB CYS A 25 -2.013 5.164 5.769 1.00 0.00 C ATOM 352 SG CYS A 25 -3.164 6.376 6.450 1.00 0.00 S ATOM 0 H CYS A 25 -2.313 3.562 3.431 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.425 3.198 6.428 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.171 5.063 6.454 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.616 5.552 4.831 1.00 0.00 H new ATOM 357 N ARG A 26 -4.846 3.112 6.206 1.00 0.00 N ATOM 358 CA ARG A 26 -6.330 3.038 6.229 1.00 0.00 C ATOM 359 C ARG A 26 -6.752 3.642 7.589 1.00 0.00 C ATOM 360 O ARG A 26 -6.188 3.304 8.642 1.00 0.00 O ATOM 361 CB ARG A 26 -6.835 1.575 6.086 1.00 0.00 C ATOM 362 CG ARG A 26 -6.534 0.851 4.746 1.00 0.00 C ATOM 363 CD ARG A 26 -6.990 1.542 3.443 1.00 0.00 C ATOM 364 NE ARG A 26 -8.459 1.739 3.359 1.00 0.00 N ATOM 365 CZ ARG A 26 -9.074 2.524 2.452 1.00 0.00 C ATOM 366 NH1 ARG A 26 -8.434 3.218 1.512 1.00 0.00 N ATOM 367 NH2 ARG A 26 -10.390 2.614 2.500 1.00 0.00 N ATOM 0 H ARG A 26 -4.410 2.658 7.009 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.765 3.582 5.391 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.400 0.986 6.894 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.915 1.574 6.236 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.457 0.693 4.684 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.999 -0.134 4.784 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.497 2.511 3.363 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.662 0.946 2.591 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.043 1.246 4.034 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.417 3.173 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.961 3.794 0.855 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.911 2.098 3.209 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.886 3.200 1.828 1.00 0.00 H new ATOM 380 N CYS A 27 -7.735 4.564 7.580 1.00 0.00 N ATOM 381 CA CYS A 27 -8.016 5.367 8.792 1.00 0.00 C ATOM 382 C CYS A 27 -8.763 4.559 9.908 1.00 0.00 C ATOM 383 O CYS A 27 -9.301 3.466 9.701 1.00 0.00 O ATOM 384 CB CYS A 27 -8.894 6.586 8.414 1.00 0.00 C ATOM 385 SG CYS A 27 -8.123 7.640 7.186 1.00 0.00 S ATOM 0 H CYS A 27 -8.331 4.769 6.778 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.048 5.674 9.189 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.853 6.234 8.034 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.102 7.171 9.310 1.00 0.00 H new ATOM 390 N SER A 28 -8.808 5.183 11.105 1.00 0.00 N ATOM 391 CA SER A 28 -9.633 4.743 12.269 1.00 0.00 C ATOM 392 C SER A 28 -11.168 4.657 11.954 1.00 0.00 C ATOM 393 O SER A 28 -11.650 4.992 10.866 1.00 0.00 O ATOM 394 CB SER A 28 -9.319 5.776 13.392 1.00 0.00 C ATOM 395 OG SER A 28 -8.025 5.545 13.934 1.00 0.00 O ATOM 0 H SER A 28 -8.264 6.023 11.301 1.00 0.00 H new ATOM 0 HA SER A 28 -9.380 3.724 12.562 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.376 6.788 12.990 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.068 5.704 14.180 1.00 0.00 H new ATOM 0 HG SER A 28 -7.436 6.294 13.705 1.00 0.00 H new ATOM 401 N MET A 29 -11.925 4.178 12.955 1.00 0.00 N ATOM 402 CA MET A 29 -13.391 3.897 12.849 1.00 0.00 C ATOM 403 C MET A 29 -14.279 5.159 12.609 1.00 0.00 C ATOM 404 O MET A 29 -15.307 5.052 11.933 1.00 0.00 O ATOM 405 CB MET A 29 -13.827 3.228 14.183 1.00 0.00 C ATOM 406 CG MET A 29 -13.488 1.732 14.296 1.00 0.00 C ATOM 407 SD MET A 29 -14.128 1.096 15.858 1.00 0.00 S ATOM 408 CE MET A 29 -13.721 -0.654 15.698 1.00 0.00 C ATOM 0 H MET A 29 -11.544 3.968 13.878 1.00 0.00 H new ATOM 0 HA MET A 29 -13.538 3.260 11.977 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.353 3.757 15.010 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.904 3.352 14.300 1.00 0.00 H new ATOM 0 HG2 MET A 29 -13.924 1.184 13.461 1.00 0.00 H new ATOM 0 HG3 MET A 29 -12.409 1.586 14.245 1.00 0.00 H new ATOM 0 HE1 MET A 29 -14.054 -1.188 16.588 1.00 0.00 H new ATOM 0 HE2 MET A 29 -14.221 -1.065 14.821 1.00 0.00 H new ATOM 0 HE3 MET A 29 -12.643 -0.768 15.588 1.00 0.00 H new ATOM 418 N ILE A 30 -13.888 6.324 13.153 1.00 0.00 N ATOM 419 CA ILE A 30 -14.605 7.618 12.940 1.00 0.00 C ATOM 420 C ILE A 30 -14.291 8.126 11.487 1.00 0.00 C ATOM 421 O ILE A 30 -15.224 8.301 10.698 1.00 0.00 O ATOM 422 CB ILE A 30 -14.170 8.641 14.068 1.00 0.00 C ATOM 423 CG1 ILE A 30 -14.602 8.142 15.489 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.829 10.030 13.828 1.00 0.00 C ATOM 425 CD1 ILE A 30 -13.965 8.886 16.674 1.00 0.00 C ATOM 0 H ILE A 30 -13.068 6.408 13.754 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.686 7.501 13.019 1.00 0.00 H new ATOM 0 HB ILE A 30 -13.084 8.721 14.023 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -15.686 8.226 15.570 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -14.357 7.083 15.573 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -14.519 10.720 14.613 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -14.516 10.418 12.859 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -15.914 9.926 13.844 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -14.331 8.462 17.609 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -12.881 8.782 16.629 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -14.230 9.942 16.626 1.00 0.00 H new ATOM 437 N GLY A 31 -13.009 8.355 11.160 1.00 0.00 N ATOM 438 CA GLY A 31 -12.599 8.951 9.865 1.00 0.00 C ATOM 439 C GLY A 31 -11.309 9.785 9.961 1.00 0.00 C ATOM 440 O GLY A 31 -10.350 9.534 9.227 1.00 0.00 O ATOM 0 H GLY A 31 -12.227 8.136 11.777 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.455 8.154 9.135 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.405 9.583 9.492 1.00 0.00 H new ATOM 444 N THR A 32 -11.304 10.774 10.873 1.00 0.00 N ATOM 445 CA THR A 32 -10.075 11.543 11.230 1.00 0.00 C ATOM 446 C THR A 32 -9.223 10.722 12.252 1.00 0.00 C ATOM 447 O THR A 32 -9.708 9.798 12.916 1.00 0.00 O ATOM 448 CB THR A 32 -10.443 12.929 11.858 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.339 12.765 12.958 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.127 13.870 10.846 1.00 0.00 C ATOM 0 H THR A 32 -12.136 11.068 11.384 1.00 0.00 H new ATOM 0 HA THR A 32 -9.502 11.716 10.319 1.00 0.00 H new ATOM 0 HB THR A 32 -9.500 13.369 12.182 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.555 13.642 13.337 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.362 14.817 11.331 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.457 14.049 10.005 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.047 13.410 10.485 1.00 0.00 H new ATOM 458 N ASN A 33 -7.919 11.077 12.328 1.00 0.00 N ATOM 459 CA ASN A 33 -6.847 10.322 13.057 1.00 0.00 C ATOM 460 C ASN A 33 -6.659 8.943 12.355 1.00 0.00 C ATOM 461 O ASN A 33 -6.975 7.888 12.912 1.00 0.00 O ATOM 462 CB ASN A 33 -7.184 10.146 14.581 1.00 0.00 C ATOM 463 CG ASN A 33 -7.054 11.434 15.415 1.00 0.00 C ATOM 464 OD1 ASN A 33 -8.012 12.191 15.571 1.00 0.00 O ATOM 465 ND2 ASN A 33 -5.879 11.710 15.961 1.00 0.00 N ATOM 0 H ASN A 33 -7.563 11.919 11.875 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.917 10.889 13.018 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.202 9.769 14.674 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.524 9.387 15.001 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.761 12.557 16.517 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.092 11.076 15.825 1.00 0.00 H new ATOM 472 N CYS A 34 -6.121 8.965 11.117 1.00 0.00 N ATOM 473 CA CYS A 34 -5.933 7.721 10.317 1.00 0.00 C ATOM 474 C CYS A 34 -4.770 6.857 10.899 1.00 0.00 C ATOM 475 O CYS A 34 -3.961 7.344 11.698 1.00 0.00 O ATOM 476 CB CYS A 34 -5.648 8.090 8.849 1.00 0.00 C ATOM 477 SG CYS A 34 -7.038 8.990 8.161 1.00 0.00 S ATOM 0 H CYS A 34 -5.810 9.816 10.648 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.847 7.129 10.367 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.745 8.697 8.787 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.466 7.186 8.267 1.00 0.00 H new ATOM 482 N GLU A 35 -4.704 5.559 10.520 1.00 0.00 N ATOM 483 CA GLU A 35 -3.573 4.681 10.969 1.00 0.00 C ATOM 484 C GLU A 35 -2.977 3.900 9.753 1.00 0.00 C ATOM 485 O GLU A 35 -3.432 3.993 8.613 1.00 0.00 O ATOM 486 CB GLU A 35 -4.046 3.668 12.057 1.00 0.00 C ATOM 487 CG GLU A 35 -4.991 4.135 13.182 1.00 0.00 C ATOM 488 CD GLU A 35 -5.308 3.009 14.168 1.00 0.00 C ATOM 489 OE1 GLU A 35 -4.623 2.766 15.161 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.427 2.303 13.807 1.00 0.00 O ATOM 0 H GLU A 35 -5.392 5.098 9.924 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.805 5.322 11.401 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.538 2.843 11.541 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.153 3.260 12.531 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.534 4.968 13.717 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.918 4.507 12.746 1.00 0.00 H new ATOM 498 N CYS A 36 -1.926 3.117 10.030 1.00 0.00 N ATOM 499 CA CYS A 36 -1.222 2.286 9.019 1.00 0.00 C ATOM 500 C CYS A 36 -1.921 0.882 8.967 1.00 0.00 C ATOM 501 O CYS A 36 -2.913 0.561 9.630 1.00 0.00 O ATOM 502 CB CYS A 36 0.304 2.222 9.382 1.00 0.00 C ATOM 503 SG CYS A 36 1.179 3.428 8.400 1.00 0.00 S ATOM 0 H CYS A 36 -1.530 3.035 10.966 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.282 2.715 8.019 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.448 2.423 10.444 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.696 1.223 9.191 1.00 0.00 H new ATOM 508 N THR A 37 -1.336 0.068 8.099 1.00 0.00 N ATOM 509 CA THR A 37 -1.650 -1.362 7.807 1.00 0.00 C ATOM 510 C THR A 37 -2.121 -2.334 8.966 1.00 0.00 C ATOM 511 O THR A 37 -1.981 -2.027 10.150 1.00 0.00 O ATOM 512 CB THR A 37 -0.306 -1.924 7.183 1.00 0.00 C ATOM 513 OG1 THR A 37 0.891 -1.341 7.713 1.00 0.00 O ATOM 514 CG2 THR A 37 -0.369 -1.624 5.693 1.00 0.00 C ATOM 0 H THR A 37 -0.562 0.399 7.523 1.00 0.00 H new ATOM 0 HA THR A 37 -2.543 -1.350 7.181 1.00 0.00 H new ATOM 0 HB THR A 37 -0.246 -2.986 7.422 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.392 -2.019 8.213 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.536 -1.991 5.209 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.238 -2.118 5.259 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.450 -0.548 5.542 1.00 0.00 H new