USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 153 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 1 ALA N :NH3+ -140:sc= 0 (180deg=-0.669) USER MOD Single : A 3 MET CE :methyl -108:sc= -0.553 (180deg=-1.83!) USER MOD Single : A 4 GLN : amide:sc= -0.532 K(o=-0.53,f=-2.7) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 14 MET CE :methyl 153:sc= -3.53 (180deg=-3.83!) USER MOD Single : A 16 SER OG : rot 180:sc=-0.00194 USER MOD Single : A 20 GLN : amide:sc= -0.248 K(o=-0.25,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.363 -6.330 -21.074 1.00 0.00 N ATOM 2 CA ALA A 1 13.678 -5.193 -20.405 1.00 0.00 C ATOM 3 C ALA A 1 12.309 -4.935 -21.027 1.00 0.00 C ATOM 4 O ALA A 1 12.125 -3.964 -21.762 1.00 0.00 O ATOM 5 CB ALA A 1 14.536 -3.939 -20.485 1.00 0.00 C ATOM 0 H1 ALA A 1 14.850 -6.910 -20.361 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.661 -6.912 -21.574 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.058 -5.964 -21.756 1.00 0.00 H new ATOM 0 HA ALA A 1 13.531 -5.456 -19.357 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.022 -3.114 -19.991 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.491 -4.119 -19.991 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.711 -3.684 -21.530 1.00 0.00 H new ATOM 13 N PRO A 2 11.322 -5.802 -20.740 1.00 0.00 N ATOM 14 CA PRO A 2 9.967 -5.656 -21.277 1.00 0.00 C ATOM 15 C PRO A 2 9.177 -4.567 -20.556 1.00 0.00 C ATOM 16 O PRO A 2 9.211 -4.477 -19.328 1.00 0.00 O ATOM 17 CB PRO A 2 9.345 -7.025 -21.014 1.00 0.00 C ATOM 18 CG PRO A 2 10.032 -7.508 -19.785 1.00 0.00 C ATOM 19 CD PRO A 2 11.443 -6.990 -19.871 1.00 0.00 C ATOM 0 HA PRO A 2 9.967 -5.362 -22.327 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.268 -6.951 -20.865 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.505 -7.703 -21.852 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.534 -7.139 -18.888 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.018 -8.597 -19.732 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.836 -6.730 -18.888 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.118 -7.732 -20.298 1.00 0.00 H new ATOM 27 N MET A 3 8.466 -3.742 -21.320 1.00 0.00 N ATOM 28 CA MET A 3 7.670 -2.661 -20.722 1.00 0.00 C ATOM 29 C MET A 3 6.567 -3.237 -19.839 1.00 0.00 C ATOM 30 O MET A 3 5.692 -3.960 -20.316 1.00 0.00 O ATOM 31 CB MET A 3 7.059 -1.720 -21.786 1.00 0.00 C ATOM 32 CG MET A 3 5.788 -2.246 -22.448 1.00 0.00 C ATOM 33 SD MET A 3 6.013 -3.862 -23.217 1.00 0.00 S ATOM 34 CE MET A 3 4.451 -4.644 -22.825 1.00 0.00 C ATOM 0 H MET A 3 8.421 -3.794 -22.338 1.00 0.00 H new ATOM 0 HA MET A 3 8.350 -2.066 -20.113 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.839 -0.760 -21.319 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.805 -1.535 -22.559 1.00 0.00 H new ATOM 0 HG2 MET A 3 4.996 -2.312 -21.702 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.456 -1.533 -23.203 1.00 0.00 H new ATOM 0 HE1 MET A 3 4.608 -5.409 -22.064 1.00 0.00 H new ATOM 0 HE2 MET A 3 3.754 -3.896 -22.449 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.039 -5.104 -23.723 1.00 0.00 H new ATOM 44 N GLN A 4 6.612 -2.913 -18.551 1.00 0.00 N ATOM 45 CA GLN A 4 5.617 -3.400 -17.607 1.00 0.00 C ATOM 46 C GLN A 4 4.953 -2.230 -16.877 1.00 0.00 C ATOM 47 O GLN A 4 5.541 -1.156 -16.746 1.00 0.00 O ATOM 48 CB GLN A 4 6.269 -4.368 -16.607 1.00 0.00 C ATOM 49 CG GLN A 4 5.459 -4.590 -15.342 1.00 0.00 C ATOM 50 CD GLN A 4 4.211 -5.417 -15.581 1.00 0.00 C ATOM 51 OE1 GLN A 4 3.910 -5.794 -16.713 1.00 0.00 O ATOM 52 NE2 GLN A 4 3.475 -5.702 -14.513 1.00 0.00 N ATOM 0 H GLN A 4 7.328 -2.315 -18.138 1.00 0.00 H new ATOM 0 HA GLN A 4 4.844 -3.938 -18.156 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.427 -5.328 -17.098 1.00 0.00 H new ATOM 0 HB3 GLN A 4 7.252 -3.984 -16.334 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.083 -5.088 -14.599 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.175 -3.624 -14.924 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.762 -5.369 -13.592 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.623 -6.254 -14.613 1.00 0.00 H new ATOM 61 N ALA A 5 3.728 -2.446 -16.404 1.00 0.00 N ATOM 62 CA ALA A 5 2.988 -1.416 -15.692 1.00 0.00 C ATOM 63 C ALA A 5 3.131 -1.590 -14.182 1.00 0.00 C ATOM 64 O ALA A 5 2.588 -2.531 -13.602 1.00 0.00 O ATOM 65 CB ALA A 5 1.521 -1.453 -16.092 1.00 0.00 C ATOM 0 H ALA A 5 3.228 -3.330 -16.503 1.00 0.00 H new ATOM 0 HA ALA A 5 3.403 -0.445 -15.963 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.977 -0.678 -15.553 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.432 -1.280 -17.164 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.101 -2.428 -15.846 1.00 0.00 H new ATOM 71 N PRO A 6 3.860 -0.677 -13.521 1.00 0.00 N ATOM 72 CA PRO A 6 4.070 -0.722 -12.071 1.00 0.00 C ATOM 73 C PRO A 6 2.800 -0.440 -11.305 1.00 0.00 C ATOM 74 O PRO A 6 1.976 0.377 -11.712 1.00 0.00 O ATOM 75 CB PRO A 6 5.108 0.377 -11.834 1.00 0.00 C ATOM 76 CG PRO A 6 4.852 1.333 -12.933 1.00 0.00 C ATOM 77 CD PRO A 6 4.533 0.480 -14.128 1.00 0.00 C ATOM 0 HA PRO A 6 4.392 -1.705 -11.727 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.982 0.844 -10.857 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.124 -0.015 -11.871 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.023 1.999 -12.691 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.722 1.962 -13.119 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.888 0.999 -14.837 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.432 0.188 -14.670 1.00 0.00 H new ATOM 85 N VAL A 7 2.652 -1.128 -10.189 1.00 0.00 N ATOM 86 CA VAL A 7 1.487 -0.960 -9.357 1.00 0.00 C ATOM 87 C VAL A 7 1.697 0.137 -8.370 1.00 0.00 C ATOM 88 O VAL A 7 2.540 0.053 -7.477 1.00 0.00 O ATOM 89 CB VAL A 7 1.081 -2.188 -8.512 1.00 0.00 C ATOM 90 CG1 VAL A 7 -0.432 -2.308 -8.433 1.00 0.00 C ATOM 91 CG2 VAL A 7 1.698 -3.476 -9.009 1.00 0.00 C ATOM 0 H VAL A 7 3.328 -1.808 -9.841 1.00 0.00 H new ATOM 0 HA VAL A 7 0.699 -0.759 -10.083 1.00 0.00 H new ATOM 0 HB VAL A 7 1.476 -2.023 -7.510 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.697 -3.179 -7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.845 -1.411 -7.972 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.841 -2.420 -9.437 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.376 -4.302 -8.375 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.379 -3.660 -10.035 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.785 -3.396 -8.976 1.00 0.00 H new ATOM 101 N GLN A 8 0.883 1.130 -8.505 1.00 0.00 N ATOM 102 CA GLN A 8 0.912 2.235 -7.594 1.00 0.00 C ATOM 103 C GLN A 8 0.431 1.697 -6.274 1.00 0.00 C ATOM 104 O GLN A 8 -0.684 1.183 -6.171 1.00 0.00 O ATOM 105 CB GLN A 8 -0.036 3.336 -8.044 1.00 0.00 C ATOM 106 CG GLN A 8 0.224 4.662 -7.379 1.00 0.00 C ATOM 107 CD GLN A 8 -0.566 5.795 -8.005 1.00 0.00 C ATOM 108 OE1 GLN A 8 -1.222 5.618 -9.031 1.00 0.00 O ATOM 109 NE2 GLN A 8 -0.506 6.969 -7.387 1.00 0.00 N ATOM 0 H GLN A 8 0.182 1.203 -9.243 1.00 0.00 H new ATOM 0 HA GLN A 8 1.915 2.657 -7.537 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.048 3.458 -9.124 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -1.061 3.029 -7.836 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.029 4.589 -6.321 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.288 4.891 -7.437 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.051 7.071 -6.538 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.017 7.769 -7.761 1.00 0.00 H new ATOM 118 N ALA A 9 1.286 1.752 -5.283 1.00 0.00 N ATOM 119 CA ALA A 9 0.938 1.196 -4.003 1.00 0.00 C ATOM 120 C ALA A 9 -0.074 2.073 -3.296 1.00 0.00 C ATOM 121 O ALA A 9 0.193 3.214 -2.917 1.00 0.00 O ATOM 122 CB ALA A 9 2.182 1.020 -3.148 1.00 0.00 C ATOM 0 H ALA A 9 2.215 2.170 -5.337 1.00 0.00 H new ATOM 0 HA ALA A 9 0.486 0.217 -4.164 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.903 0.598 -2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.877 0.347 -3.651 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.660 1.988 -2.997 1.00 0.00 H new ATOM 128 N ALA A 10 -1.241 1.480 -3.123 1.00 0.00 N ATOM 129 CA ALA A 10 -2.356 2.112 -2.460 1.00 0.00 C ATOM 130 C ALA A 10 -2.245 1.903 -0.959 1.00 0.00 C ATOM 131 O ALA A 10 -1.703 0.897 -0.502 1.00 0.00 O ATOM 132 CB ALA A 10 -3.673 1.556 -2.982 1.00 0.00 C ATOM 0 H ALA A 10 -1.439 0.533 -3.445 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.334 3.181 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.502 2.044 -2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.747 1.742 -4.053 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.714 0.483 -2.796 1.00 0.00 H new ATOM 138 N PRO A 11 -2.749 2.852 -0.169 1.00 0.00 N ATOM 139 CA PRO A 11 -2.704 2.782 1.289 1.00 0.00 C ATOM 140 C PRO A 11 -3.928 2.089 1.862 1.00 0.00 C ATOM 141 O PRO A 11 -4.913 2.731 2.228 1.00 0.00 O ATOM 142 CB PRO A 11 -2.717 4.249 1.637 1.00 0.00 C ATOM 143 CG PRO A 11 -3.737 4.765 0.689 1.00 0.00 C ATOM 144 CD PRO A 11 -3.412 4.093 -0.617 1.00 0.00 C ATOM 0 HA PRO A 11 -1.858 2.217 1.680 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.997 4.422 2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.743 4.716 1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.746 4.521 1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.684 5.850 0.601 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.307 3.888 -1.204 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.757 4.704 -1.238 1.00 0.00 H new ATOM 152 N ALA A 12 -3.862 0.777 1.929 1.00 0.00 N ATOM 153 CA ALA A 12 -4.984 -0.010 2.454 1.00 0.00 C ATOM 154 C ALA A 12 -6.264 0.324 1.700 1.00 0.00 C ATOM 155 O ALA A 12 -7.305 0.582 2.299 1.00 0.00 O ATOM 156 CB ALA A 12 -5.166 0.270 3.931 1.00 0.00 C ATOM 0 H ALA A 12 -3.056 0.226 1.632 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.763 -1.068 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.001 -0.318 4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.256 -0.000 4.467 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.372 1.330 4.078 1.00 0.00 H new ATOM 162 N CYS A 13 -6.167 0.324 0.381 1.00 0.00 N ATOM 163 CA CYS A 13 -7.285 0.643 -0.478 1.00 0.00 C ATOM 164 C CYS A 13 -7.915 -0.648 -1.033 1.00 0.00 C ATOM 165 O CYS A 13 -7.231 -1.488 -1.615 1.00 0.00 O ATOM 166 CB CYS A 13 -6.751 1.520 -1.617 1.00 0.00 C ATOM 167 SG CYS A 13 -8.016 2.184 -2.737 1.00 0.00 S ATOM 0 H CYS A 13 -5.307 0.102 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.060 1.173 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.198 2.353 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.041 0.936 -2.202 1.00 0.00 H new ATOM 172 N MET A 14 -9.225 -0.792 -0.822 1.00 0.00 N ATOM 173 CA MET A 14 -9.993 -1.965 -1.260 1.00 0.00 C ATOM 174 C MET A 14 -11.271 -1.485 -1.944 1.00 0.00 C ATOM 175 O MET A 14 -11.970 -0.643 -1.389 1.00 0.00 O ATOM 176 CB MET A 14 -10.356 -2.807 -0.031 1.00 0.00 C ATOM 177 CG MET A 14 -9.190 -3.593 0.526 1.00 0.00 C ATOM 178 SD MET A 14 -9.048 -3.462 2.319 1.00 0.00 S ATOM 179 CE MET A 14 -7.913 -2.086 2.469 1.00 0.00 C ATOM 0 H MET A 14 -9.790 -0.093 -0.339 1.00 0.00 H new ATOM 0 HA MET A 14 -9.406 -2.566 -1.955 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.747 -2.151 0.747 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.156 -3.498 -0.297 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.301 -4.642 0.251 1.00 0.00 H new ATOM 0 HG3 MET A 14 -8.267 -3.239 0.067 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.081 -1.578 3.419 1.00 0.00 H new ATOM 0 HE2 MET A 14 -6.888 -2.454 2.431 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.078 -1.387 1.649 1.00 0.00 H new ATOM 189 N ALA A 15 -11.560 -1.946 -3.163 1.00 0.00 N ATOM 190 CA ALA A 15 -12.738 -1.446 -3.872 1.00 0.00 C ATOM 191 C ALA A 15 -14.015 -1.411 -3.013 1.00 0.00 C ATOM 192 O ALA A 15 -14.742 -0.416 -3.003 1.00 0.00 O ATOM 193 CB ALA A 15 -13.019 -2.244 -5.135 1.00 0.00 C ATOM 0 H ALA A 15 -11.013 -2.644 -3.667 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.483 -0.418 -4.130 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.901 -1.840 -5.632 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.163 -2.177 -5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.195 -3.288 -4.874 1.00 0.00 H new ATOM 199 N SER A 16 -14.299 -2.529 -2.334 1.00 0.00 N ATOM 200 CA SER A 16 -15.506 -2.673 -1.510 1.00 0.00 C ATOM 201 C SER A 16 -15.610 -1.604 -0.432 1.00 0.00 C ATOM 202 O SER A 16 -16.696 -1.111 -0.126 1.00 0.00 O ATOM 203 CB SER A 16 -15.514 -4.054 -0.850 1.00 0.00 C ATOM 204 OG SER A 16 -14.468 -4.172 0.098 1.00 0.00 O ATOM 0 H SER A 16 -13.702 -3.356 -2.340 1.00 0.00 H new ATOM 0 HA SER A 16 -16.363 -2.556 -2.173 1.00 0.00 H new ATOM 0 HB2 SER A 16 -16.473 -4.221 -0.360 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.407 -4.826 -1.612 1.00 0.00 H new ATOM 0 HG SER A 16 -14.496 -5.062 0.507 1.00 0.00 H new ATOM 210 N CYS A 17 -14.472 -1.244 0.117 1.00 0.00 N ATOM 211 CA CYS A 17 -14.365 -0.244 1.125 1.00 0.00 C ATOM 212 C CYS A 17 -13.873 1.066 0.549 1.00 0.00 C ATOM 213 O CYS A 17 -13.821 2.071 1.254 1.00 0.00 O ATOM 214 CB CYS A 17 -13.457 -0.682 2.286 1.00 0.00 C ATOM 215 SG CYS A 17 -13.316 0.570 3.607 1.00 0.00 S ATOM 0 H CYS A 17 -13.576 -1.658 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.369 -0.099 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.845 -1.607 2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.463 -0.903 1.897 1.00 0.00 H new ATOM 220 N ALA A 18 -13.532 1.083 -0.726 1.00 0.00 N ATOM 221 CA ALA A 18 -13.074 2.299 -1.321 1.00 0.00 C ATOM 222 C ALA A 18 -14.265 3.174 -1.634 1.00 0.00 C ATOM 223 O ALA A 18 -15.381 2.682 -1.807 1.00 0.00 O ATOM 224 CB ALA A 18 -12.217 2.040 -2.548 1.00 0.00 C ATOM 0 H ALA A 18 -13.566 0.277 -1.351 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.430 2.822 -0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.889 2.990 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.346 1.449 -2.265 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.800 1.495 -3.290 1.00 0.00 H new ATOM 230 N PRO A 19 -14.061 4.488 -1.672 1.00 0.00 N ATOM 231 CA PRO A 19 -12.757 5.129 -1.473 1.00 0.00 C ATOM 232 C PRO A 19 -12.528 5.633 -0.051 1.00 0.00 C ATOM 233 O PRO A 19 -11.705 6.514 0.184 1.00 0.00 O ATOM 234 CB PRO A 19 -12.914 6.329 -2.374 1.00 0.00 C ATOM 235 CG PRO A 19 -14.308 6.756 -2.057 1.00 0.00 C ATOM 236 CD PRO A 19 -15.094 5.483 -1.958 1.00 0.00 C ATOM 0 HA PRO A 19 -11.927 4.451 -1.669 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.185 7.108 -2.151 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.793 6.071 -3.426 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.346 7.316 -1.123 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.708 7.406 -2.835 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.842 5.529 -1.166 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.624 5.261 -2.884 1.00 0.00 H new ATOM 244 N GLN A 20 -13.111 4.967 0.904 1.00 0.00 N ATOM 245 CA GLN A 20 -12.855 5.313 2.292 1.00 0.00 C ATOM 246 C GLN A 20 -11.613 4.610 2.820 1.00 0.00 C ATOM 247 O GLN A 20 -10.755 5.271 3.408 1.00 0.00 O ATOM 248 CB GLN A 20 -14.080 5.082 3.141 1.00 0.00 C ATOM 249 CG GLN A 20 -15.242 5.893 2.677 1.00 0.00 C ATOM 250 CD GLN A 20 -16.291 5.053 1.967 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.097 3.854 1.775 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.413 5.655 1.564 1.00 0.00 N ATOM 0 H GLN A 20 -13.758 4.192 0.762 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.640 6.380 2.349 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.343 4.025 3.117 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.855 5.331 4.178 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.698 6.391 3.532 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.890 6.674 2.004 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.548 6.651 1.737 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.135 5.118 1.084 1.00 0.00 H new ATOM 261 N CYS A 21 -11.462 3.329 2.597 1.00 0.00 N ATOM 262 CA CYS A 21 -10.246 2.670 3.054 1.00 0.00 C ATOM 263 C CYS A 21 -9.024 3.184 2.254 1.00 0.00 C ATOM 264 O CYS A 21 -7.891 2.775 2.497 1.00 0.00 O ATOM 265 CB CYS A 21 -10.376 1.147 2.964 1.00 0.00 C ATOM 266 SG CYS A 21 -11.407 0.394 4.270 1.00 0.00 S ATOM 0 H CYS A 21 -12.136 2.731 2.119 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.092 2.918 4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.797 0.888 1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.380 0.707 3.007 1.00 0.00 H new ATOM 271 N CYS A 22 -9.282 4.099 1.306 1.00 0.00 N ATOM 272 CA CYS A 22 -8.274 4.716 0.446 1.00 0.00 C ATOM 273 C CYS A 22 -8.211 6.196 0.844 1.00 0.00 C ATOM 274 O CYS A 22 -7.709 7.049 0.113 1.00 0.00 O ATOM 275 CB CYS A 22 -8.666 4.613 -1.005 1.00 0.00 C ATOM 276 SG CYS A 22 -9.361 2.995 -1.464 1.00 0.00 S ATOM 0 H CYS A 22 -10.226 4.436 1.116 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.314 4.215 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.397 5.389 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.790 4.811 -1.623 1.00 0.00 H new ATOM 281 N GLY A 23 -8.715 6.447 2.047 1.00 0.00 N ATOM 282 CA GLY A 23 -8.732 7.778 2.635 1.00 0.00 C ATOM 283 C GLY A 23 -9.692 8.738 1.957 1.00 0.00 C ATOM 284 O GLY A 23 -10.539 9.341 2.617 1.00 0.00 O ATOM 0 H GLY A 23 -9.125 5.728 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.000 7.696 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.726 8.196 2.593 1.00 0.00 H new ATOM 288 N ARG A 24 -9.562 8.887 0.650 1.00 0.00 N ATOM 289 CA ARG A 24 -10.439 9.798 -0.102 1.00 0.00 C ATOM 290 C ARG A 24 -11.842 9.212 -0.240 1.00 0.00 C ATOM 291 O ARG A 24 -12.375 9.202 -1.371 1.00 0.00 O ATOM 292 CB ARG A 24 -9.869 10.140 -1.494 1.00 0.00 C ATOM 293 CG ARG A 24 -9.775 8.955 -2.448 1.00 0.00 C ATOM 294 CD ARG A 24 -8.498 8.158 -2.235 1.00 0.00 C ATOM 295 NE ARG A 24 -7.740 7.997 -3.473 1.00 0.00 N ATOM 296 CZ ARG A 24 -8.040 7.108 -4.417 1.00 0.00 C ATOM 297 NH1 ARG A 24 -9.082 6.298 -4.267 1.00 0.00 N ATOM 298 NH2 ARG A 24 -7.299 7.028 -5.513 1.00 0.00 N ATOM 299 OXT ARG A 24 -12.401 8.776 0.788 1.00 0.00 O ATOM 0 H ARG A 24 -8.868 8.399 0.083 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.494 10.725 0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.494 10.908 -1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.875 10.570 -1.370 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.638 8.304 -2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.813 9.313 -3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.877 8.660 -1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.746 7.176 -1.832 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.933 8.602 -3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.656 6.356 -3.426 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.308 5.618 -4.993 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.498 7.648 -5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.530 6.346 -6.236 1.00 0.00 H new TER 313 ARG A 24