USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 234 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 4 THR OG1 : rot 180:sc= -0.0977 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.839 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 147:sc= -0.941 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.401 X(o=-0.4,f=-0.4) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.673 X(o=-0.67,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -8.191 5.074 -3.142 1.00 1.00 N ATOM 31 CA CYS A 3 -8.150 5.739 -1.844 1.00 1.00 C ATOM 32 C CYS A 3 -7.417 7.073 -1.944 1.00 1.00 C ATOM 33 O CYS A 3 -6.771 7.363 -2.951 1.00 1.00 O ATOM 34 CB CYS A 3 -7.466 4.845 -0.805 1.00 1.00 C ATOM 35 SG CYS A 3 -7.844 3.069 -0.979 1.00 1.00 S ATOM 0 HA CYS A 3 -9.176 5.927 -1.528 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.387 4.984 -0.877 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.764 5.172 0.191 1.00 1.00 H new ATOM 40 N THR A 4 -7.523 7.882 -0.895 1.00 1.00 N ATOM 41 CA THR A 4 -6.871 9.186 -0.867 1.00 1.00 C ATOM 42 C THR A 4 -7.046 9.856 0.493 1.00 1.00 C ATOM 43 O THR A 4 -7.200 11.074 0.583 1.00 1.00 O ATOM 44 CB THR A 4 -7.434 10.085 -1.972 1.00 1.00 C ATOM 45 OG1 THR A 4 -8.745 9.680 -2.326 1.00 1.00 O ATOM 46 CG2 THR A 4 -6.595 10.081 -3.231 1.00 1.00 C ATOM 0 H THR A 4 -8.054 7.658 -0.054 1.00 1.00 H new ATOM 0 HA THR A 4 -5.805 9.035 -1.040 1.00 1.00 H new ATOM 0 HB THR A 4 -7.430 11.093 -1.557 1.00 1.00 H new ATOM 0 HG1 THR A 4 -9.089 10.266 -3.032 1.00 1.00 H new ATOM 0 HG21 THR A 4 -7.049 10.738 -3.973 1.00 1.00 H new ATOM 0 HG22 THR A 4 -5.590 10.435 -3.000 1.00 1.00 H new ATOM 0 HG23 THR A 4 -6.540 9.068 -3.628 1.00 1.00 H new ATOM 54 N GLY A 5 -7.020 9.052 1.551 1.00 1.00 N ATOM 55 CA GLY A 5 -7.175 9.583 2.892 1.00 1.00 C ATOM 56 C GLY A 5 -6.336 8.836 3.909 1.00 1.00 C ATOM 57 O GLY A 5 -5.114 8.984 3.944 1.00 1.00 O ATOM 0 H GLY A 5 -6.894 8.041 1.503 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -6.895 10.636 2.897 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -8.224 9.530 3.182 1.00 1.00 H new ATOM 61 N SER A 6 -6.991 8.027 4.734 1.00 1.00 N ATOM 62 CA SER A 6 -6.296 7.250 5.754 1.00 1.00 C ATOM 63 C SER A 6 -5.592 8.166 6.755 1.00 1.00 C ATOM 64 O SER A 6 -5.921 9.346 6.869 1.00 1.00 O ATOM 65 CB SER A 6 -5.286 6.306 5.097 1.00 1.00 C ATOM 66 OG SER A 6 -5.778 5.809 3.864 1.00 1.00 O ATOM 0 H SER A 6 -8.002 7.892 4.717 1.00 1.00 H new ATOM 0 HA SER A 6 -7.034 6.659 6.297 1.00 1.00 H new ATOM 0 HB2 SER A 6 -4.346 6.833 4.931 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.071 5.474 5.768 1.00 1.00 H new ATOM 0 HG SER A 6 -5.113 5.210 3.464 1.00 1.00 H new ATOM 72 N LYS A 7 -4.621 7.612 7.476 1.00 1.00 N ATOM 73 CA LYS A 7 -3.868 8.372 8.465 1.00 1.00 C ATOM 74 C LYS A 7 -2.382 8.049 8.362 1.00 1.00 C ATOM 75 O LYS A 7 -1.742 7.689 9.351 1.00 1.00 O ATOM 76 CB LYS A 7 -4.380 8.064 9.873 1.00 1.00 C ATOM 77 CG LYS A 7 -4.375 6.581 10.210 1.00 1.00 C ATOM 78 CD LYS A 7 -3.339 6.251 11.274 1.00 1.00 C ATOM 79 CE LYS A 7 -2.625 4.945 10.970 1.00 1.00 C ATOM 80 NZ LYS A 7 -1.301 4.865 11.648 1.00 1.00 N ATOM 0 H LYS A 7 -4.338 6.636 7.392 1.00 1.00 H new ATOM 0 HA LYS A 7 -4.008 9.435 8.267 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -3.765 8.595 10.599 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.395 8.448 9.974 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -5.364 6.284 10.560 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.168 6.003 9.309 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -2.610 7.059 11.337 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -3.825 6.183 12.248 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -3.247 4.108 11.288 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -2.488 4.848 9.893 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -0.846 3.959 11.415 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -0.698 5.648 11.325 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -1.434 4.931 12.677 1.00 1.00 H new ATOM 94 N ASP A 8 -1.848 8.169 7.148 1.00 1.00 N ATOM 95 CA ASP A 8 -0.438 7.886 6.875 1.00 1.00 C ATOM 96 C ASP A 8 -0.234 6.401 6.598 1.00 1.00 C ATOM 97 O ASP A 8 0.659 5.765 7.159 1.00 1.00 O ATOM 98 CB ASP A 8 0.454 8.333 8.040 1.00 1.00 C ATOM 99 CG ASP A 8 1.744 8.974 7.567 1.00 1.00 C ATOM 100 OD1 ASP A 8 1.714 9.679 6.537 1.00 1.00 O ATOM 101 OD2 ASP A 8 2.785 8.771 8.229 1.00 1.00 O ATOM 0 H ASP A 8 -2.377 8.464 6.328 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.151 8.453 5.990 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -0.093 9.041 8.662 1.00 1.00 H new ATOM 0 HB3 ASP A 8 0.688 7.472 8.666 1.00 1.00 H new ATOM 106 N CYS A 9 -1.075 5.856 5.725 1.00 1.00 N ATOM 107 CA CYS A 9 -1.002 4.447 5.360 1.00 1.00 C ATOM 108 C CYS A 9 -0.193 4.254 4.090 1.00 1.00 C ATOM 109 O CYS A 9 0.871 3.636 4.098 1.00 1.00 O ATOM 110 CB CYS A 9 -2.398 3.887 5.166 1.00 1.00 C ATOM 111 SG CYS A 9 -2.573 2.125 5.597 1.00 1.00 S ATOM 0 H CYS A 9 -1.819 6.373 5.255 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.505 3.913 6.170 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.095 4.467 5.771 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.689 4.024 4.125 1.00 1.00 H new ATOM 116 N TYR A 10 -0.710 4.790 2.997 1.00 1.00 N ATOM 117 CA TYR A 10 -0.046 4.688 1.704 1.00 1.00 C ATOM 118 C TYR A 10 1.396 5.180 1.779 1.00 1.00 C ATOM 119 O TYR A 10 2.220 4.823 0.944 1.00 1.00 O ATOM 120 CB TYR A 10 -0.812 5.504 0.658 1.00 1.00 C ATOM 121 CG TYR A 10 -1.820 4.710 -0.147 1.00 1.00 C ATOM 122 CD1 TYR A 10 -2.213 3.433 0.241 1.00 1.00 C ATOM 123 CD2 TYR A 10 -2.381 5.244 -1.301 1.00 1.00 C ATOM 124 CE1 TYR A 10 -3.132 2.715 -0.498 1.00 1.00 C ATOM 125 CE2 TYR A 10 -3.303 4.533 -2.044 1.00 1.00 C ATOM 126 CZ TYR A 10 -3.674 3.269 -1.639 1.00 1.00 C ATOM 127 OH TYR A 10 -4.591 2.556 -2.377 1.00 1.00 O ATOM 0 H TYR A 10 -1.591 5.303 2.978 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.034 3.637 1.416 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.331 6.320 1.161 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.095 5.956 -0.027 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.792 2.996 1.135 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -2.091 6.233 -1.623 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -3.425 1.724 -0.184 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -3.731 4.965 -2.937 1.00 1.00 H new ATOM 0 HH TYR A 10 -4.875 3.089 -3.149 1.00 1.00 H new ATOM 137 N ALA A 11 1.693 6.018 2.767 1.00 1.00 N ATOM 138 CA ALA A 11 3.036 6.569 2.919 1.00 1.00 C ATOM 139 C ALA A 11 4.056 5.527 3.377 1.00 1.00 C ATOM 140 O ALA A 11 4.982 5.189 2.636 1.00 1.00 O ATOM 141 CB ALA A 11 3.018 7.753 3.875 1.00 1.00 C ATOM 0 H ALA A 11 1.025 6.330 3.472 1.00 1.00 H new ATOM 0 HA ALA A 11 3.353 6.906 1.932 1.00 1.00 H new ATOM 0 HB1 ALA A 11 4.027 8.153 3.978 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.359 8.527 3.483 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.655 7.428 4.850 1.00 1.00 H new ATOM 147 N PRO A 12 3.911 5.006 4.608 1.00 1.00 N ATOM 148 CA PRO A 12 4.833 4.011 5.162 1.00 1.00 C ATOM 149 C PRO A 12 5.121 2.881 4.184 1.00 1.00 C ATOM 150 O PRO A 12 6.181 2.257 4.235 1.00 1.00 O ATOM 151 CB PRO A 12 4.102 3.477 6.406 1.00 1.00 C ATOM 152 CG PRO A 12 2.732 4.073 6.362 1.00 1.00 C ATOM 153 CD PRO A 12 2.851 5.339 5.564 1.00 1.00 C ATOM 0 HA PRO A 12 5.806 4.447 5.388 1.00 1.00 H new ATOM 0 HB2 PRO A 12 4.055 2.388 6.394 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.624 3.764 7.319 1.00 1.00 H new ATOM 0 HG2 PRO A 12 2.023 3.386 5.899 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.365 4.280 7.367 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.917 5.594 5.063 1.00 1.00 H new ATOM 0 HD3 PRO A 12 3.120 6.190 6.189 1.00 1.00 H new ATOM 161 N CYS A 13 4.172 2.621 3.295 1.00 1.00 N ATOM 162 CA CYS A 13 4.331 1.562 2.308 1.00 1.00 C ATOM 163 C CYS A 13 4.855 2.095 0.986 1.00 1.00 C ATOM 164 O CYS A 13 5.803 1.551 0.428 1.00 1.00 O ATOM 165 CB CYS A 13 3.014 0.844 2.079 1.00 1.00 C ATOM 166 SG CYS A 13 3.146 -0.973 2.146 1.00 1.00 S ATOM 0 H CYS A 13 3.288 3.126 3.237 1.00 1.00 H new ATOM 0 HA CYS A 13 5.064 0.861 2.707 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.295 1.175 2.829 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.617 1.135 1.107 1.00 1.00 H new ATOM 171 N ARG A 14 4.229 3.151 0.479 1.00 1.00 N ATOM 172 CA ARG A 14 4.641 3.732 -0.795 1.00 1.00 C ATOM 173 C ARG A 14 6.150 3.889 -0.849 1.00 1.00 C ATOM 174 O ARG A 14 6.756 3.787 -1.915 1.00 1.00 O ATOM 175 CB ARG A 14 3.952 5.078 -1.037 1.00 1.00 C ATOM 176 CG ARG A 14 4.421 5.792 -2.296 1.00 1.00 C ATOM 177 CD ARG A 14 4.006 7.255 -2.293 1.00 1.00 C ATOM 178 NE ARG A 14 4.402 7.934 -1.062 1.00 1.00 N ATOM 179 CZ ARG A 14 5.653 8.291 -0.782 1.00 1.00 C ATOM 180 NH1 ARG A 14 6.632 8.036 -1.641 1.00 1.00 N ATOM 181 NH2 ARG A 14 5.927 8.906 0.361 1.00 1.00 N ATOM 0 H ARG A 14 3.441 3.620 0.926 1.00 1.00 H new ATOM 0 HA ARG A 14 4.335 3.050 -1.588 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.876 4.918 -1.101 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.127 5.725 -0.177 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.506 5.720 -2.374 1.00 1.00 H new ATOM 0 HG3 ARG A 14 4.005 5.296 -3.173 1.00 1.00 H new ATOM 0 HD2 ARG A 14 4.456 7.761 -3.147 1.00 1.00 H new ATOM 0 HD3 ARG A 14 2.925 7.325 -2.414 1.00 1.00 H new ATOM 0 HE ARG A 14 3.677 8.147 -0.377 1.00 1.00 H new ATOM 0 HH11 ARG A 14 6.428 7.564 -2.522 1.00 1.00 H new ATOM 0 HH12 ARG A 14 7.589 8.312 -1.420 1.00 1.00 H new ATOM 0 HH21 ARG A 14 5.179 9.105 1.025 1.00 1.00 H new ATOM 0 HH22 ARG A 14 6.886 9.180 0.576 1.00 1.00 H new ATOM 195 N LYS A 15 6.755 4.107 0.307 1.00 1.00 N ATOM 196 CA LYS A 15 8.199 4.235 0.376 1.00 1.00 C ATOM 197 C LYS A 15 8.835 2.931 -0.089 1.00 1.00 C ATOM 198 O LYS A 15 9.696 2.920 -0.969 1.00 1.00 O ATOM 199 CB LYS A 15 8.644 4.567 1.803 1.00 1.00 C ATOM 200 CG LYS A 15 9.174 5.983 1.961 1.00 1.00 C ATOM 201 CD LYS A 15 8.844 6.551 3.332 1.00 1.00 C ATOM 202 CE LYS A 15 9.918 6.207 4.351 1.00 1.00 C ATOM 203 NZ LYS A 15 9.544 5.023 5.174 1.00 1.00 N ATOM 0 H LYS A 15 6.273 4.198 1.202 1.00 1.00 H new ATOM 0 HA LYS A 15 8.520 5.050 -0.273 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.801 4.426 2.480 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.418 3.862 2.107 1.00 1.00 H new ATOM 0 HG2 LYS A 15 10.254 5.987 1.815 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.745 6.621 1.189 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.740 7.634 3.263 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.884 6.159 3.668 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.858 6.008 3.835 1.00 1.00 H new ATOM 0 HE3 LYS A 15 10.087 7.064 5.003 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 10.302 4.821 5.856 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.661 5.221 5.686 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 9.407 4.199 4.555 1.00 1.00 H new ATOM 217 N GLN A 16 8.381 1.830 0.504 1.00 1.00 N ATOM 218 CA GLN A 16 8.875 0.505 0.155 1.00 1.00 C ATOM 219 C GLN A 16 8.389 0.069 -1.230 1.00 1.00 C ATOM 220 O GLN A 16 9.192 -0.268 -2.100 1.00 1.00 O ATOM 221 CB GLN A 16 8.432 -0.516 1.203 1.00 1.00 C ATOM 222 CG GLN A 16 9.250 -0.466 2.484 1.00 1.00 C ATOM 223 CD GLN A 16 8.441 -0.853 3.707 1.00 1.00 C ATOM 224 OE1 GLN A 16 7.976 -1.987 3.825 1.00 1.00 O ATOM 225 NE2 GLN A 16 8.269 0.090 4.625 1.00 1.00 N ATOM 0 H GLN A 16 7.667 1.832 1.233 1.00 1.00 H new ATOM 0 HA GLN A 16 9.964 0.554 0.131 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.383 -0.345 1.445 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.502 -1.516 0.776 1.00 1.00 H new ATOM 0 HG2 GLN A 16 10.105 -1.136 2.391 1.00 1.00 H new ATOM 0 HG3 GLN A 16 9.647 0.540 2.619 1.00 1.00 H new ATOM 0 HE21 GLN A 16 8.672 1.017 4.486 1.00 1.00 H new ATOM 0 HE22 GLN A 16 7.734 -0.112 5.469 1.00 1.00 H new ATOM 234 N THR A 17 7.068 0.057 -1.417 1.00 1.00 N ATOM 235 CA THR A 17 6.471 -0.361 -2.681 1.00 1.00 C ATOM 236 C THR A 17 6.709 0.652 -3.797 1.00 1.00 C ATOM 237 O THR A 17 6.398 0.384 -4.957 1.00 1.00 O ATOM 238 CB THR A 17 4.969 -0.594 -2.500 1.00 1.00 C ATOM 239 OG1 THR A 17 4.405 -1.168 -3.666 1.00 1.00 O ATOM 240 CG2 THR A 17 4.197 0.670 -2.192 1.00 1.00 C ATOM 0 H THR A 17 6.392 0.333 -0.705 1.00 1.00 H new ATOM 0 HA THR A 17 6.956 -1.291 -2.976 1.00 1.00 H new ATOM 0 HB THR A 17 4.885 -1.268 -1.647 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.668 -1.763 -3.414 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.140 0.432 -2.076 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.573 1.110 -1.268 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.321 1.380 -3.009 1.00 1.00 H new ATOM 248 N GLY A 18 7.252 1.815 -3.454 1.00 1.00 N ATOM 249 CA GLY A 18 7.496 2.823 -4.460 1.00 1.00 C ATOM 250 C GLY A 18 6.217 3.425 -4.989 1.00 1.00 C ATOM 251 O GLY A 18 5.551 4.198 -4.301 1.00 1.00 O ATOM 0 H GLY A 18 7.524 2.073 -2.506 1.00 1.00 H new ATOM 0 HA2 GLY A 18 8.119 3.612 -4.038 1.00 1.00 H new ATOM 0 HA3 GLY A 18 8.056 2.382 -5.285 1.00 1.00 H new ATOM 255 N CYS A 19 5.896 3.063 -6.222 1.00 1.00 N ATOM 256 CA CYS A 19 4.701 3.539 -6.917 1.00 1.00 C ATOM 257 C CYS A 19 3.607 4.032 -5.962 1.00 1.00 C ATOM 258 O CYS A 19 3.344 3.410 -4.933 1.00 1.00 O ATOM 259 CB CYS A 19 4.153 2.453 -7.809 1.00 1.00 C ATOM 260 SG CYS A 19 3.981 0.823 -7.011 1.00 1.00 S ATOM 0 H CYS A 19 6.463 2.423 -6.778 1.00 1.00 H new ATOM 0 HA CYS A 19 5.008 4.396 -7.517 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.177 2.765 -8.180 1.00 1.00 H new ATOM 0 HB3 CYS A 19 4.806 2.350 -8.676 1.00 1.00 H new ATOM 265 N PRO A 20 2.957 5.168 -6.288 1.00 1.00 N ATOM 266 CA PRO A 20 1.901 5.751 -5.448 1.00 1.00 C ATOM 267 C PRO A 20 0.638 4.891 -5.363 1.00 1.00 C ATOM 268 O PRO A 20 -0.278 5.206 -4.603 1.00 1.00 O ATOM 269 CB PRO A 20 1.576 7.086 -6.137 1.00 1.00 C ATOM 270 CG PRO A 20 2.706 7.337 -7.076 1.00 1.00 C ATOM 271 CD PRO A 20 3.209 5.985 -7.486 1.00 1.00 C ATOM 0 HA PRO A 20 2.241 5.847 -4.417 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.627 7.031 -6.671 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.485 7.892 -5.408 1.00 1.00 H new ATOM 0 HG2 PRO A 20 2.374 7.909 -7.942 1.00 1.00 H new ATOM 0 HG3 PRO A 20 3.493 7.917 -6.594 1.00 1.00 H new ATOM 0 HD2 PRO A 20 2.676 5.602 -8.357 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.268 6.008 -7.745 1.00 1.00 H new ATOM 279 N TYR A 21 0.578 3.814 -6.142 1.00 1.00 N ATOM 280 CA TYR A 21 -0.576 2.946 -6.146 1.00 1.00 C ATOM 281 C TYR A 21 -0.688 2.166 -4.838 1.00 1.00 C ATOM 282 O TYR A 21 0.264 2.094 -4.061 1.00 1.00 O ATOM 283 CB TYR A 21 -0.491 1.978 -7.322 1.00 1.00 C ATOM 284 CG TYR A 21 0.344 2.463 -8.492 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.241 3.770 -8.952 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.228 1.609 -9.138 1.00 1.00 C ATOM 287 CE1 TYR A 21 0.995 4.213 -10.021 1.00 1.00 C ATOM 288 CE2 TYR A 21 1.988 2.044 -10.208 1.00 1.00 C ATOM 289 CZ TYR A 21 1.867 3.345 -10.645 1.00 1.00 C ATOM 290 OH TYR A 21 2.622 3.783 -11.710 1.00 1.00 O ATOM 0 H TYR A 21 1.323 3.528 -6.778 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.467 3.566 -6.247 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.078 1.034 -6.967 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.501 1.771 -7.677 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.441 4.452 -8.465 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.324 0.588 -8.799 1.00 1.00 H new ATOM 0 HE1 TYR A 21 0.903 5.232 -10.366 1.00 1.00 H new ATOM 0 HE2 TYR A 21 2.673 1.368 -10.698 1.00 1.00 H new ATOM 0 HH TYR A 21 3.185 3.050 -12.035 1.00 1.00 H new ATOM 300 N GLY A 22 -1.863 1.588 -4.605 1.00 1.00 N ATOM 301 CA GLY A 22 -2.091 0.821 -3.391 1.00 1.00 C ATOM 302 C GLY A 22 -3.263 -0.135 -3.520 1.00 1.00 C ATOM 303 O GLY A 22 -4.157 0.083 -4.338 1.00 1.00 O ATOM 0 H GLY A 22 -2.663 1.637 -5.236 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.191 0.257 -3.147 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.273 1.505 -2.562 1.00 1.00 H new ATOM 307 N LYS A 23 -3.274 -1.189 -2.704 1.00 1.00 N ATOM 308 CA LYS A 23 -4.362 -2.157 -2.738 1.00 1.00 C ATOM 309 C LYS A 23 -5.406 -1.830 -1.671 1.00 1.00 C ATOM 310 O LYS A 23 -6.332 -2.605 -1.434 1.00 1.00 O ATOM 311 CB LYS A 23 -3.826 -3.576 -2.535 1.00 1.00 C ATOM 312 CG LYS A 23 -4.449 -4.601 -3.468 1.00 1.00 C ATOM 313 CD LYS A 23 -3.604 -5.862 -3.554 1.00 1.00 C ATOM 314 CE LYS A 23 -3.906 -6.814 -2.408 1.00 1.00 C ATOM 315 NZ LYS A 23 -2.786 -7.765 -2.165 1.00 1.00 N ATOM 0 H LYS A 23 -2.547 -1.391 -2.018 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.837 -2.101 -3.718 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.746 -3.572 -2.682 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.006 -3.879 -1.504 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.449 -4.855 -3.116 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.562 -4.169 -4.462 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.792 -6.363 -4.504 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.547 -5.595 -3.538 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.098 -6.241 -1.501 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.815 -7.373 -2.631 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.032 -8.396 -1.376 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -2.619 -8.330 -3.022 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -1.924 -7.233 -1.927 1.00 1.00 H new ATOM 329 N CYS A 24 -5.241 -0.673 -1.027 1.00 1.00 N ATOM 330 CA CYS A 24 -6.151 -0.226 0.022 1.00 1.00 C ATOM 331 C CYS A 24 -7.611 -0.387 -0.397 1.00 1.00 C ATOM 332 O CYS A 24 -8.056 0.193 -1.386 1.00 1.00 O ATOM 333 CB CYS A 24 -5.838 1.237 0.383 1.00 1.00 C ATOM 334 SG CYS A 24 -7.285 2.271 0.802 1.00 1.00 S ATOM 0 H CYS A 24 -4.477 -0.025 -1.218 1.00 1.00 H new ATOM 0 HA CYS A 24 -6.002 -0.851 0.902 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.151 1.245 1.229 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -5.316 1.696 -0.456 1.00 1.00 H new ATOM 339 N MET A 25 -8.349 -1.173 0.378 1.00 1.00 N ATOM 340 CA MET A 25 -9.762 -1.409 0.111 1.00 1.00 C ATOM 341 C MET A 25 -10.617 -0.561 1.040 1.00 1.00 C ATOM 342 O MET A 25 -10.249 -0.322 2.190 1.00 1.00 O ATOM 343 CB MET A 25 -10.100 -2.891 0.289 1.00 1.00 C ATOM 344 CG MET A 25 -11.250 -3.361 -0.586 1.00 1.00 C ATOM 345 SD MET A 25 -12.230 -4.659 0.194 1.00 1.00 S ATOM 346 CE MET A 25 -13.880 -4.191 -0.320 1.00 1.00 C ATOM 0 H MET A 25 -7.990 -1.659 1.200 1.00 1.00 H new ATOM 0 HA MET A 25 -9.973 -1.127 -0.920 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.215 -3.487 0.063 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.350 -3.075 1.334 1.00 1.00 H new ATOM 0 HG2 MET A 25 -11.895 -2.514 -0.818 1.00 1.00 H new ATOM 0 HG3 MET A 25 -10.854 -3.729 -1.533 1.00 1.00 H new ATOM 0 HE1 MET A 25 -14.602 -4.900 0.085 1.00 1.00 H new ATOM 0 HE2 MET A 25 -14.107 -3.191 0.051 1.00 1.00 H new ATOM 0 HE3 MET A 25 -13.937 -4.196 -1.408 1.00 1.00 H new ATOM 356 N ASN A 26 -11.753 -0.102 0.533 1.00 1.00 N ATOM 357 CA ASN A 26 -12.659 0.734 1.322 1.00 1.00 C ATOM 358 C ASN A 26 -12.857 0.158 2.721 1.00 1.00 C ATOM 359 O ASN A 26 -13.288 -0.985 2.881 1.00 1.00 O ATOM 360 CB ASN A 26 -14.023 0.889 0.642 1.00 1.00 C ATOM 361 CG ASN A 26 -13.958 0.786 -0.871 1.00 1.00 C ATOM 362 OD1 ASN A 26 -14.528 -0.127 -1.468 1.00 1.00 O ATOM 363 ND2 ASN A 26 -13.259 1.725 -1.498 1.00 1.00 N ATOM 0 H ASN A 26 -12.072 -0.291 -0.417 1.00 1.00 H new ATOM 0 HA ASN A 26 -12.194 1.717 1.399 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.699 0.123 1.022 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -14.449 1.854 0.915 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -13.179 1.708 -2.515 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -12.803 2.464 -0.963 1.00 1.00 H new ATOM 370 N ARG A 27 -12.536 0.961 3.725 1.00 1.00 N ATOM 371 CA ARG A 27 -12.667 0.553 5.122 1.00 1.00 C ATOM 372 C ARG A 27 -11.541 -0.393 5.518 1.00 1.00 C ATOM 373 O ARG A 27 -11.711 -1.248 6.387 1.00 1.00 O ATOM 374 CB ARG A 27 -14.025 -0.111 5.369 1.00 1.00 C ATOM 375 CG ARG A 27 -14.713 0.372 6.636 1.00 1.00 C ATOM 376 CD ARG A 27 -14.932 -0.765 7.621 1.00 1.00 C ATOM 377 NE ARG A 27 -16.045 -0.494 8.529 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.513 -1.375 9.411 1.00 1.00 C ATOM 379 NH1 ARG A 27 -15.969 -2.583 9.506 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.529 -1.049 10.199 1.00 1.00 N ATOM 0 H ARG A 27 -12.179 1.908 3.599 1.00 1.00 H new ATOM 0 HA ARG A 27 -12.600 1.449 5.740 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.675 0.081 4.516 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.888 -1.191 5.428 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -14.110 1.149 7.105 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -15.672 0.823 6.381 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -15.127 -1.687 7.073 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -14.022 -0.924 8.200 1.00 1.00 H new ATOM 0 HE ARG A 27 -16.489 0.423 8.484 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -15.189 -2.840 8.902 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -16.332 -3.254 10.183 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.952 -0.123 10.129 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -17.887 -1.724 10.875 1.00 1.00 H new ATOM 394 N LYS A 28 -10.387 -0.229 4.878 1.00 1.00 N ATOM 395 CA LYS A 28 -9.221 -1.066 5.164 1.00 1.00 C ATOM 396 C LYS A 28 -8.114 -0.851 4.134 1.00 1.00 C ATOM 397 O LYS A 28 -8.172 -1.385 3.026 1.00 1.00 O ATOM 398 CB LYS A 28 -9.618 -2.547 5.194 1.00 1.00 C ATOM 399 CG LYS A 28 -9.720 -3.121 6.597 1.00 1.00 C ATOM 400 CD LYS A 28 -8.419 -3.781 7.024 1.00 1.00 C ATOM 401 CE LYS A 28 -8.673 -5.009 7.883 1.00 1.00 C ATOM 402 NZ LYS A 28 -7.415 -5.746 8.185 1.00 1.00 N ATOM 0 H LYS A 28 -10.232 0.476 4.157 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.840 -0.775 6.143 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.577 -2.668 4.690 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.886 -3.122 4.627 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.974 -2.327 7.299 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -10.529 -3.850 6.635 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -7.847 -4.066 6.141 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -7.812 -3.066 7.580 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -9.150 -4.707 8.816 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -9.369 -5.673 7.370 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -7.632 -6.576 8.773 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -6.973 -6.057 7.296 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -6.761 -5.121 8.697 1.00 1.00 H new ATOM 416 N CYS A 29 -7.105 -0.069 4.507 1.00 1.00 N ATOM 417 CA CYS A 29 -5.988 0.214 3.622 1.00 1.00 C ATOM 418 C CYS A 29 -5.122 -1.025 3.422 1.00 1.00 C ATOM 419 O CYS A 29 -5.212 -1.992 4.178 1.00 1.00 O ATOM 420 CB CYS A 29 -5.166 1.379 4.186 1.00 1.00 C ATOM 421 SG CYS A 29 -3.358 1.294 3.918 1.00 1.00 S ATOM 0 H CYS A 29 -7.041 0.380 5.421 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.376 0.500 2.644 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.535 2.305 3.744 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -5.351 1.442 5.258 1.00 1.00 H new ATOM 426 N LYS A 30 -4.277 -0.976 2.400 1.00 1.00 N ATOM 427 CA LYS A 30 -3.376 -2.079 2.088 1.00 1.00 C ATOM 428 C LYS A 30 -2.638 -1.838 0.774 1.00 1.00 C ATOM 429 O LYS A 30 -3.088 -2.256 -0.290 1.00 1.00 O ATOM 430 CB LYS A 30 -4.132 -3.414 2.031 1.00 1.00 C ATOM 431 CG LYS A 30 -5.540 -3.308 1.468 1.00 1.00 C ATOM 432 CD LYS A 30 -6.072 -4.667 1.043 1.00 1.00 C ATOM 433 CE LYS A 30 -6.970 -5.271 2.110 1.00 1.00 C ATOM 434 NZ LYS A 30 -6.852 -6.756 2.160 1.00 1.00 N ATOM 0 H LYS A 30 -4.197 -0.179 1.769 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.640 -2.132 2.891 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.561 -4.116 1.423 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.185 -3.832 3.036 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.202 -2.875 2.218 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.542 -2.632 0.613 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -6.629 -4.566 0.111 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -5.238 -5.340 0.844 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.710 -4.853 3.083 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -8.006 -4.996 1.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.480 -7.129 2.900 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.125 -7.157 1.240 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.869 -7.019 2.375 1.00 1.00 H new ATOM 448 N CYS A 31 -1.496 -1.160 0.880 1.00 1.00 N ATOM 449 CA CYS A 31 -0.628 -0.838 -0.265 1.00 1.00 C ATOM 450 C CYS A 31 -0.632 -1.919 -1.332 1.00 1.00 C ATOM 451 O CYS A 31 -1.126 -3.024 -1.139 1.00 1.00 O ATOM 452 CB CYS A 31 0.807 -0.604 0.224 1.00 1.00 C ATOM 453 SG CYS A 31 1.291 -1.633 1.651 1.00 1.00 S ATOM 0 H CYS A 31 -1.139 -0.813 1.770 1.00 1.00 H new ATOM 0 HA CYS A 31 -1.027 0.067 -0.723 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.495 -0.798 -0.599 1.00 1.00 H new ATOM 0 HB3 CYS A 31 0.920 0.446 0.493 1.00 1.00 H new ATOM 458 N ASN A 32 -0.102 -1.553 -2.481 1.00 1.00 N ATOM 459 CA ASN A 32 -0.036 -2.434 -3.628 1.00 1.00 C ATOM 460 C ASN A 32 1.269 -3.216 -3.660 1.00 1.00 C ATOM 461 O ASN A 32 2.134 -3.053 -2.798 1.00 1.00 O ATOM 462 CB ASN A 32 -0.155 -1.600 -4.883 1.00 1.00 C ATOM 463 CG ASN A 32 -0.790 -2.347 -6.038 1.00 1.00 C ATOM 464 OD1 ASN A 32 -1.961 -2.723 -5.981 1.00 1.00 O ATOM 465 ND2 ASN A 32 -0.019 -2.568 -7.097 1.00 1.00 N ATOM 0 H ASN A 32 0.298 -0.629 -2.646 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.852 -3.153 -3.562 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.746 -0.710 -4.666 1.00 1.00 H new ATOM 0 HB3 ASN A 32 0.837 -1.259 -5.180 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -0.392 -3.067 -7.905 1.00 1.00 H new ATOM 0 HD22 ASN A 32 0.946 -2.239 -7.103 1.00 1.00 H new ATOM 472 N ARG A 33 1.401 -4.053 -4.677 1.00 1.00 N ATOM 473 CA ARG A 33 2.599 -4.863 -4.862 1.00 1.00 C ATOM 474 C ARG A 33 3.340 -4.419 -6.117 1.00 1.00 C ATOM 475 O ARG A 33 3.065 -4.893 -7.218 1.00 1.00 O ATOM 476 CB ARG A 33 2.234 -6.345 -4.961 1.00 1.00 C ATOM 477 CG ARG A 33 3.276 -7.269 -4.352 1.00 1.00 C ATOM 478 CD ARG A 33 3.218 -7.250 -2.833 1.00 1.00 C ATOM 479 NE ARG A 33 3.507 -8.561 -2.257 1.00 1.00 N ATOM 480 CZ ARG A 33 2.643 -9.574 -2.250 1.00 1.00 C ATOM 481 NH1 ARG A 33 1.437 -9.432 -2.788 1.00 1.00 N ATOM 482 NH2 ARG A 33 2.986 -10.734 -1.706 1.00 1.00 N ATOM 0 H ARG A 33 0.688 -4.191 -5.393 1.00 1.00 H new ATOM 0 HA ARG A 33 3.250 -4.725 -3.999 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.279 -6.510 -4.463 1.00 1.00 H new ATOM 0 HB3 ARG A 33 2.096 -6.608 -6.010 1.00 1.00 H new ATOM 0 HG2 ARG A 33 3.116 -8.286 -4.711 1.00 1.00 H new ATOM 0 HG3 ARG A 33 4.270 -6.967 -4.683 1.00 1.00 H new ATOM 0 HD2 ARG A 33 3.933 -6.521 -2.452 1.00 1.00 H new ATOM 0 HD3 ARG A 33 2.229 -6.923 -2.512 1.00 1.00 H new ATOM 0 HE ARG A 33 4.424 -8.709 -1.836 1.00 1.00 H new ATOM 0 HH11 ARG A 33 1.168 -8.543 -3.210 1.00 1.00 H new ATOM 0 HH12 ARG A 33 0.780 -10.212 -2.779 1.00 1.00 H new ATOM 0 HH21 ARG A 33 3.911 -10.850 -1.293 1.00 1.00 H new ATOM 0 HH22 ARG A 33 2.324 -11.510 -1.700 1.00 1.00 H new ATOM 496 N CYS A 34 4.274 -3.494 -5.936 1.00 1.00 N ATOM 497 CA CYS A 34 5.053 -2.963 -7.043 1.00 1.00 C ATOM 498 C CYS A 34 6.126 -3.950 -7.492 1.00 1.00 C ATOM 499 O CYS A 34 6.065 -4.398 -8.657 1.00 1.00 O ATOM 500 CB CYS A 34 5.685 -1.649 -6.627 1.00 1.00 C ATOM 501 SG CYS A 34 5.470 -0.293 -7.825 1.00 1.00 S ATOM 502 OXT CYS A 34 7.018 -4.266 -6.677 1.00 1.00 O ATOM 0 H CYS A 34 4.510 -3.095 -5.027 1.00 1.00 H new ATOM 0 HA CYS A 34 4.386 -2.797 -7.889 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.260 -1.343 -5.671 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.751 -1.808 -6.466 1.00 1.00 H new