USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 157 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 CYS N :NH3+ 145:sc= 0.0427 (180deg=0) USER MOD Single : A 2 SER OG : rot 49:sc= 0.725 USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= -0.0389 (180deg=-0.478) USER MOD Single : A 6 MET CE :methyl -166:sc= 0 (180deg=-0.235) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.728 USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= -0.0625 (180deg=-0.534) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -2.53 X(o=-2.5,f=-2.4!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.533 1.776 3.674 1.00 0.00 N ATOM 2 CA CYS A 1 4.261 1.474 4.387 1.00 0.00 C ATOM 3 C CYS A 1 4.167 -0.039 4.679 1.00 0.00 C ATOM 4 O CYS A 1 3.468 -0.760 3.992 1.00 0.00 O ATOM 5 CB CYS A 1 3.056 1.892 3.535 1.00 0.00 C ATOM 6 SG CYS A 1 2.901 3.591 2.931 1.00 0.00 S ATOM 0 H1 CYS A 1 5.375 2.545 2.992 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.256 2.067 4.362 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.858 0.927 3.168 1.00 0.00 H new ATOM 0 HA CYS A 1 4.252 2.033 5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.036 1.238 2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.160 1.675 4.117 1.00 0.00 H new ATOM 13 N SER A 2 4.884 -0.454 5.701 1.00 0.00 N ATOM 14 CA SER A 2 4.943 -1.890 6.164 1.00 0.00 C ATOM 15 C SER A 2 4.395 -2.929 5.157 1.00 0.00 C ATOM 16 O SER A 2 3.252 -3.343 5.231 1.00 0.00 O ATOM 17 CB SER A 2 4.167 -1.979 7.506 1.00 0.00 C ATOM 18 OG SER A 2 2.846 -1.556 7.196 1.00 0.00 O ATOM 0 H SER A 2 5.460 0.174 6.262 1.00 0.00 H new ATOM 0 HA SER A 2 5.995 -2.152 6.274 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.174 -2.996 7.899 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.618 -1.340 8.266 1.00 0.00 H new ATOM 0 HG SER A 2 2.528 -2.032 6.400 1.00 0.00 H new ATOM 24 N CYS A 3 5.245 -3.316 4.239 1.00 0.00 N ATOM 25 CA CYS A 3 4.847 -4.314 3.201 1.00 0.00 C ATOM 26 C CYS A 3 5.272 -5.717 3.665 1.00 0.00 C ATOM 27 O CYS A 3 6.122 -6.359 3.078 1.00 0.00 O ATOM 28 CB CYS A 3 5.535 -3.967 1.865 1.00 0.00 C ATOM 29 SG CYS A 3 5.266 -2.341 1.115 1.00 0.00 S ATOM 0 H CYS A 3 6.205 -2.980 4.164 1.00 0.00 H new ATOM 0 HA CYS A 3 3.767 -4.293 3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.609 -4.085 2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.228 -4.717 1.136 1.00 0.00 H new ATOM 34 N LYS A 4 4.638 -6.139 4.732 1.00 0.00 N ATOM 35 CA LYS A 4 4.924 -7.484 5.322 1.00 0.00 C ATOM 36 C LYS A 4 3.779 -8.427 4.945 1.00 0.00 C ATOM 37 O LYS A 4 2.621 -8.060 4.992 1.00 0.00 O ATOM 38 CB LYS A 4 5.025 -7.379 6.866 1.00 0.00 C ATOM 39 CG LYS A 4 6.426 -6.897 7.321 1.00 0.00 C ATOM 40 CD LYS A 4 6.756 -5.480 6.809 1.00 0.00 C ATOM 41 CE LYS A 4 8.151 -5.078 7.322 1.00 0.00 C ATOM 42 NZ LYS A 4 8.161 -4.992 8.811 1.00 0.00 N ATOM 0 H LYS A 4 3.925 -5.601 5.225 1.00 0.00 H new ATOM 0 HA LYS A 4 5.871 -7.864 4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.266 -6.688 7.233 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.813 -8.351 7.311 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.475 -6.907 8.410 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.182 -7.595 6.962 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.734 -5.458 5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.007 -4.769 7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.890 -5.807 6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.438 -4.117 6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.967 -4.411 9.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.275 -4.558 9.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.248 -5.947 9.213 1.00 0.00 H new ATOM 56 N ASP A 5 4.166 -9.625 4.587 1.00 0.00 N ATOM 57 CA ASP A 5 3.214 -10.706 4.174 1.00 0.00 C ATOM 58 C ASP A 5 2.270 -10.193 3.048 1.00 0.00 C ATOM 59 O ASP A 5 1.126 -10.589 2.935 1.00 0.00 O ATOM 60 CB ASP A 5 2.428 -11.138 5.437 1.00 0.00 C ATOM 61 CG ASP A 5 1.929 -12.593 5.307 1.00 0.00 C ATOM 62 OD1 ASP A 5 1.049 -12.818 4.492 1.00 0.00 O ATOM 63 OD2 ASP A 5 2.467 -13.408 6.039 1.00 0.00 O ATOM 0 H ASP A 5 5.145 -9.911 4.563 1.00 0.00 H new ATOM 0 HA ASP A 5 3.746 -11.565 3.765 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.066 -11.046 6.316 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.579 -10.471 5.588 1.00 0.00 H new ATOM 68 N MET A 6 2.813 -9.308 2.245 1.00 0.00 N ATOM 69 CA MET A 6 2.080 -8.685 1.090 1.00 0.00 C ATOM 70 C MET A 6 2.992 -8.714 -0.148 1.00 0.00 C ATOM 71 O MET A 6 4.146 -9.086 -0.047 1.00 0.00 O ATOM 72 CB MET A 6 1.730 -7.218 1.430 1.00 0.00 C ATOM 73 CG MET A 6 0.774 -7.115 2.618 1.00 0.00 C ATOM 74 SD MET A 6 1.152 -5.855 3.863 1.00 0.00 S ATOM 75 CE MET A 6 0.388 -4.417 3.074 1.00 0.00 C ATOM 0 H MET A 6 3.773 -8.978 2.346 1.00 0.00 H new ATOM 0 HA MET A 6 1.162 -9.239 0.893 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.645 -6.670 1.653 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.278 -6.743 0.559 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.227 -6.922 2.233 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.743 -8.085 3.115 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.730 -3.507 3.567 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.669 -4.387 2.021 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.696 -4.489 3.158 1.00 0.00 H new ATOM 85 N THR A 7 2.451 -8.320 -1.277 1.00 0.00 N ATOM 86 CA THR A 7 3.256 -8.299 -2.546 1.00 0.00 C ATOM 87 C THR A 7 3.420 -6.824 -2.929 1.00 0.00 C ATOM 88 O THR A 7 2.703 -5.983 -2.423 1.00 0.00 O ATOM 89 CB THR A 7 2.517 -9.034 -3.696 1.00 0.00 C ATOM 90 OG1 THR A 7 1.319 -8.305 -3.925 1.00 0.00 O ATOM 91 CG2 THR A 7 2.053 -10.443 -3.287 1.00 0.00 C ATOM 0 H THR A 7 1.484 -8.011 -1.377 1.00 0.00 H new ATOM 0 HA THR A 7 4.211 -8.800 -2.391 1.00 0.00 H new ATOM 0 HB THR A 7 3.192 -9.106 -4.549 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.811 -8.729 -4.648 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.542 -10.915 -4.126 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.918 -11.043 -3.005 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.370 -10.370 -2.441 1.00 0.00 H new ATOM 99 N ASP A 8 4.351 -6.556 -3.809 1.00 0.00 N ATOM 100 CA ASP A 8 4.600 -5.149 -4.256 1.00 0.00 C ATOM 101 C ASP A 8 3.298 -4.425 -4.623 1.00 0.00 C ATOM 102 O ASP A 8 2.895 -3.505 -3.937 1.00 0.00 O ATOM 103 CB ASP A 8 5.549 -5.175 -5.465 1.00 0.00 C ATOM 104 CG ASP A 8 6.922 -5.814 -5.147 1.00 0.00 C ATOM 105 OD1 ASP A 8 7.140 -6.242 -4.023 1.00 0.00 O ATOM 106 OD2 ASP A 8 7.701 -5.833 -6.088 1.00 0.00 O ATOM 0 H ASP A 8 4.954 -7.256 -4.241 1.00 0.00 H new ATOM 0 HA ASP A 8 5.051 -4.599 -3.431 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.077 -5.728 -6.277 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.703 -4.156 -5.820 1.00 0.00 H new ATOM 111 N LYS A 9 2.679 -4.870 -5.688 1.00 0.00 N ATOM 112 CA LYS A 9 1.398 -4.249 -6.156 1.00 0.00 C ATOM 113 C LYS A 9 0.401 -4.056 -5.002 1.00 0.00 C ATOM 114 O LYS A 9 -0.093 -2.964 -4.800 1.00 0.00 O ATOM 115 CB LYS A 9 0.805 -5.145 -7.244 1.00 0.00 C ATOM 116 CG LYS A 9 -0.429 -4.433 -7.855 1.00 0.00 C ATOM 117 CD LYS A 9 -0.929 -5.180 -9.109 1.00 0.00 C ATOM 118 CE LYS A 9 0.063 -5.000 -10.287 1.00 0.00 C ATOM 119 NZ LYS A 9 0.209 -3.557 -10.638 1.00 0.00 N ATOM 0 H LYS A 9 3.010 -5.646 -6.261 1.00 0.00 H new ATOM 0 HA LYS A 9 1.604 -3.256 -6.555 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.548 -5.344 -8.017 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.516 -6.109 -6.824 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.228 -4.381 -7.115 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.170 -3.407 -8.117 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.046 -6.240 -8.884 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.912 -4.805 -9.394 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.035 -5.414 -10.017 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.291 -5.557 -11.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.553 -3.471 -11.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.713 -3.084 -10.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.889 -3.109 -9.991 1.00 0.00 H new ATOM 133 N GLU A 10 0.129 -5.116 -4.275 1.00 0.00 N ATOM 134 CA GLU A 10 -0.828 -5.025 -3.126 1.00 0.00 C ATOM 135 C GLU A 10 -0.464 -3.843 -2.221 1.00 0.00 C ATOM 136 O GLU A 10 -1.254 -2.935 -2.048 1.00 0.00 O ATOM 137 CB GLU A 10 -0.771 -6.323 -2.311 1.00 0.00 C ATOM 138 CG GLU A 10 -1.389 -7.498 -3.112 1.00 0.00 C ATOM 139 CD GLU A 10 -1.138 -8.866 -2.426 1.00 0.00 C ATOM 140 OE1 GLU A 10 -0.576 -8.889 -1.340 1.00 0.00 O ATOM 141 OE2 GLU A 10 -1.535 -9.837 -3.049 1.00 0.00 O ATOM 0 H GLU A 10 0.530 -6.041 -4.429 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.834 -4.875 -3.517 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.263 -6.554 -2.056 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.309 -6.193 -1.372 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.462 -7.338 -3.220 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.966 -7.514 -4.117 1.00 0.00 H new ATOM 148 N CYS A 11 0.732 -3.898 -1.682 1.00 0.00 N ATOM 149 CA CYS A 11 1.210 -2.815 -0.778 1.00 0.00 C ATOM 150 C CYS A 11 0.983 -1.442 -1.419 1.00 0.00 C ATOM 151 O CYS A 11 0.438 -0.564 -0.789 1.00 0.00 O ATOM 152 CB CYS A 11 2.703 -3.016 -0.474 1.00 0.00 C ATOM 153 SG CYS A 11 3.259 -2.142 1.012 1.00 0.00 S ATOM 0 H CYS A 11 1.399 -4.655 -1.834 1.00 0.00 H new ATOM 0 HA CYS A 11 0.645 -2.858 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.902 -4.081 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.289 -2.675 -1.328 1.00 0.00 H new ATOM 158 N LEU A 12 1.402 -1.282 -2.650 1.00 0.00 N ATOM 159 CA LEU A 12 1.222 0.021 -3.366 1.00 0.00 C ATOM 160 C LEU A 12 -0.223 0.524 -3.264 1.00 0.00 C ATOM 161 O LEU A 12 -0.483 1.643 -2.872 1.00 0.00 O ATOM 162 CB LEU A 12 1.586 -0.151 -4.827 1.00 0.00 C ATOM 163 CG LEU A 12 3.073 -0.568 -5.051 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.562 0.196 -6.270 1.00 0.00 C ATOM 165 CD2 LEU A 12 4.028 -0.298 -3.851 1.00 0.00 C ATOM 0 H LEU A 12 1.867 -2.007 -3.196 1.00 0.00 H new ATOM 0 HA LEU A 12 1.875 0.756 -2.896 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.935 -0.905 -5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.395 0.784 -5.354 1.00 0.00 H new ATOM 0 HG LEU A 12 3.093 -1.650 -5.179 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.602 -0.063 -6.468 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.951 -0.067 -7.134 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.484 1.267 -6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.036 -0.623 -4.108 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.037 0.768 -3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.680 -0.850 -2.978 1.00 0.00 H new ATOM 177 N TYR A 13 -1.129 -0.340 -3.637 1.00 0.00 N ATOM 178 CA TYR A 13 -2.589 -0.009 -3.597 1.00 0.00 C ATOM 179 C TYR A 13 -3.035 0.621 -2.255 1.00 0.00 C ATOM 180 O TYR A 13 -4.051 1.287 -2.199 1.00 0.00 O ATOM 181 CB TYR A 13 -3.383 -1.305 -3.866 1.00 0.00 C ATOM 182 CG TYR A 13 -4.856 -0.956 -4.153 1.00 0.00 C ATOM 183 CD1 TYR A 13 -5.188 -0.233 -5.286 1.00 0.00 C ATOM 184 CD2 TYR A 13 -5.867 -1.350 -3.293 1.00 0.00 C ATOM 185 CE1 TYR A 13 -6.501 0.088 -5.557 1.00 0.00 C ATOM 186 CE2 TYR A 13 -7.181 -1.029 -3.563 1.00 0.00 C ATOM 187 CZ TYR A 13 -7.506 -0.307 -4.698 1.00 0.00 C ATOM 188 OH TYR A 13 -8.819 0.018 -4.976 1.00 0.00 O ATOM 0 H TYR A 13 -0.918 -1.279 -3.974 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.787 0.742 -4.362 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.953 -1.838 -4.714 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.317 -1.970 -3.005 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.410 0.083 -5.965 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.625 -1.913 -2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.744 0.651 -6.446 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.961 -1.343 -2.885 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.400 -0.337 -4.271 1.00 0.00 H new ATOM 198 N PHE A 14 -2.260 0.387 -1.224 1.00 0.00 N ATOM 199 CA PHE A 14 -2.565 0.931 0.141 1.00 0.00 C ATOM 200 C PHE A 14 -1.658 2.145 0.427 1.00 0.00 C ATOM 201 O PHE A 14 -2.095 3.123 1.003 1.00 0.00 O ATOM 202 CB PHE A 14 -2.297 -0.148 1.228 1.00 0.00 C ATOM 203 CG PHE A 14 -2.637 -1.574 0.750 1.00 0.00 C ATOM 204 CD1 PHE A 14 -3.801 -1.870 0.059 1.00 0.00 C ATOM 205 CD2 PHE A 14 -1.741 -2.591 1.021 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.055 -3.164 -0.352 1.00 0.00 C ATOM 207 CE2 PHE A 14 -1.995 -3.883 0.610 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.152 -4.168 -0.077 1.00 0.00 C ATOM 0 H PHE A 14 -1.408 -0.172 -1.271 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.614 1.224 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.248 -0.109 1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.886 0.083 2.116 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.512 -1.087 -0.159 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.832 -2.372 1.561 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.964 -3.390 -0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.287 -4.669 0.827 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.353 -5.179 -0.401 1.00 0.00 H new ATOM 218 N CYS A 15 -0.421 2.031 0.010 1.00 0.00 N ATOM 219 CA CYS A 15 0.592 3.116 0.209 1.00 0.00 C ATOM 220 C CYS A 15 0.591 4.091 -0.978 1.00 0.00 C ATOM 221 O CYS A 15 0.201 5.230 -0.800 1.00 0.00 O ATOM 222 CB CYS A 15 1.947 2.446 0.364 1.00 0.00 C ATOM 223 SG CYS A 15 3.343 3.427 0.967 1.00 0.00 S ATOM 0 H CYS A 15 -0.061 1.208 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 15 0.355 3.702 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.821 1.601 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.226 2.038 -0.607 1.00 0.00 H new ATOM 228 N HIS A 16 1.022 3.640 -2.138 1.00 0.00 N ATOM 229 CA HIS A 16 1.049 4.521 -3.354 1.00 0.00 C ATOM 230 C HIS A 16 -0.278 5.265 -3.510 1.00 0.00 C ATOM 231 O HIS A 16 -0.308 6.439 -3.823 1.00 0.00 O ATOM 232 CB HIS A 16 1.285 3.693 -4.636 1.00 0.00 C ATOM 233 CG HIS A 16 2.780 3.574 -4.930 1.00 0.00 C ATOM 234 ND1 HIS A 16 3.266 3.617 -6.123 1.00 0.00 N ATOM 235 CD2 HIS A 16 3.885 3.406 -4.117 1.00 0.00 C ATOM 236 CE1 HIS A 16 4.552 3.491 -6.078 1.00 0.00 C ATOM 237 NE2 HIS A 16 4.984 3.357 -4.847 1.00 0.00 N ATOM 0 H HIS A 16 1.359 2.690 -2.294 1.00 0.00 H new ATOM 0 HA HIS A 16 1.866 5.230 -3.218 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.851 2.700 -4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.779 4.165 -5.479 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.854 3.326 -3.040 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.192 3.496 -6.948 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.946 3.242 -4.528 1.00 0.00 H new ATOM 245 N GLN A 17 -1.325 4.507 -3.283 1.00 0.00 N ATOM 246 CA GLN A 17 -2.730 4.998 -3.372 1.00 0.00 C ATOM 247 C GLN A 17 -3.012 5.253 -4.858 1.00 0.00 C ATOM 248 O GLN A 17 -3.184 6.369 -5.309 1.00 0.00 O ATOM 249 CB GLN A 17 -2.874 6.283 -2.517 1.00 0.00 C ATOM 250 CG GLN A 17 -4.358 6.626 -2.380 1.00 0.00 C ATOM 251 CD GLN A 17 -4.523 7.863 -1.487 1.00 0.00 C ATOM 252 OE1 GLN A 17 -4.166 7.857 -0.327 1.00 0.00 O ATOM 253 NE2 GLN A 17 -5.055 8.945 -1.986 1.00 0.00 N ATOM 0 H GLN A 17 -1.253 3.522 -3.028 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.450 4.277 -2.985 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.430 6.132 -1.533 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.338 7.109 -2.985 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.790 6.815 -3.363 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.898 5.782 -1.952 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.359 8.962 -2.960 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.167 9.774 -1.402 1.00 0.00 H new ATOM 262 N ASP A 18 -3.045 4.152 -5.565 1.00 0.00 N ATOM 263 CA ASP A 18 -3.302 4.156 -7.035 1.00 0.00 C ATOM 264 C ASP A 18 -4.724 3.643 -7.294 1.00 0.00 C ATOM 265 O ASP A 18 -4.950 2.540 -7.756 1.00 0.00 O ATOM 266 CB ASP A 18 -2.233 3.256 -7.724 1.00 0.00 C ATOM 267 CG ASP A 18 -1.150 4.122 -8.402 1.00 0.00 C ATOM 268 OD1 ASP A 18 -1.514 4.755 -9.381 1.00 0.00 O ATOM 269 OD2 ASP A 18 -0.029 4.108 -7.916 1.00 0.00 O ATOM 0 H ASP A 18 -2.900 3.223 -5.170 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.226 5.163 -7.446 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.772 2.599 -6.986 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.712 2.616 -8.465 1.00 0.00 H new ATOM 274 N VAL A 19 -5.640 4.515 -6.963 1.00 0.00 N ATOM 275 CA VAL A 19 -7.100 4.254 -7.126 1.00 0.00 C ATOM 276 C VAL A 19 -7.586 5.089 -8.323 1.00 0.00 C ATOM 277 O VAL A 19 -6.865 5.945 -8.802 1.00 0.00 O ATOM 278 CB VAL A 19 -7.833 4.683 -5.828 1.00 0.00 C ATOM 279 CG1 VAL A 19 -7.363 3.818 -4.640 1.00 0.00 C ATOM 280 CG2 VAL A 19 -7.548 6.168 -5.499 1.00 0.00 C ATOM 0 H VAL A 19 -5.426 5.432 -6.571 1.00 0.00 H new ATOM 0 HA VAL A 19 -7.302 3.198 -7.304 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.902 4.547 -5.990 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.885 4.129 -3.735 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.583 2.770 -4.844 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.289 3.943 -4.501 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.073 6.445 -4.585 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.476 6.311 -5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -7.894 6.796 -6.320 1.00 0.00 H new ATOM 290 N ILE A 20 -8.790 4.821 -8.767 1.00 0.00 N ATOM 291 CA ILE A 20 -9.360 5.575 -9.931 1.00 0.00 C ATOM 292 C ILE A 20 -10.712 6.216 -9.584 1.00 0.00 C ATOM 293 O ILE A 20 -11.670 5.539 -9.262 1.00 0.00 O ATOM 294 CB ILE A 20 -9.474 4.574 -11.134 1.00 0.00 C ATOM 295 CG1 ILE A 20 -10.001 5.337 -12.392 1.00 0.00 C ATOM 296 CG2 ILE A 20 -10.398 3.365 -10.793 1.00 0.00 C ATOM 297 CD1 ILE A 20 -9.896 4.446 -13.643 1.00 0.00 C ATOM 0 H ILE A 20 -9.406 4.110 -8.373 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.704 6.403 -10.201 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.484 4.169 -11.342 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.038 5.636 -12.236 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.425 6.251 -12.539 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.452 2.695 -11.651 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.992 2.827 -9.937 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.398 3.727 -10.553 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.267 4.992 -14.511 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.854 4.169 -13.806 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -10.492 3.545 -13.499 1.00 0.00 H new ATOM 309 N TRP A 21 -10.729 7.523 -9.655 1.00 0.00 N ATOM 310 CA TRP A 21 -11.967 8.307 -9.356 1.00 0.00 C ATOM 311 C TRP A 21 -12.225 9.286 -10.524 1.00 0.00 C ATOM 312 O TRP A 21 -12.368 10.478 -10.291 1.00 0.00 O ATOM 313 CB TRP A 21 -11.747 9.049 -8.003 1.00 0.00 C ATOM 314 CG TRP A 21 -11.497 8.037 -6.871 1.00 0.00 C ATOM 315 CD1 TRP A 21 -10.386 8.029 -6.082 1.00 0.00 C ATOM 316 CD2 TRP A 21 -12.317 7.027 -6.489 1.00 0.00 C ATOM 317 NE1 TRP A 21 -10.602 7.016 -5.272 1.00 0.00 N ATOM 318 CE2 TRP A 21 -11.728 6.346 -5.432 1.00 0.00 C ATOM 319 CE3 TRP A 21 -13.564 6.603 -6.959 1.00 0.00 C ATOM 320 CZ2 TRP A 21 -12.361 5.260 -4.843 1.00 0.00 C ATOM 321 CZ3 TRP A 21 -14.203 5.512 -6.375 1.00 0.00 C ATOM 322 CH2 TRP A 21 -13.600 4.840 -5.315 1.00 0.00 C ATOM 323 OXT TRP A 21 -12.268 8.766 -11.627 1.00 0.00 O ATOM 0 H TRP A 21 -9.922 8.091 -9.913 1.00 0.00 H new ATOM 0 HA TRP A 21 -12.844 7.667 -9.260 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -10.898 9.728 -8.087 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.620 9.658 -7.769 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -9.535 8.693 -6.114 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -9.928 6.759 -4.551 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -14.034 7.125 -7.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.892 4.742 -4.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -15.165 5.188 -6.744 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -14.094 3.994 -4.860 1.00 0.00 H new TER 334 TRP A 21