USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 hydrogens (40 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 NoAdj-H: A 6 DTR HN2 : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 10 193 HN2 : A 10 193 N : A 9 PHE C :(H bumps) USER MOD NoAdj-H: A 10 193 H : A 10 193 N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -153:sc= 1.38 (180deg=0.457) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.174 USER MOD Single : A 11 SER OG : rot 180:sc= -0.393 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.433 -8.918 4.109 1.00 0.00 N ATOM 2 CA TYR A 1 3.198 -8.674 4.836 1.00 0.00 C ATOM 3 C TYR A 1 2.689 -7.253 4.588 1.00 0.00 C ATOM 4 O TYR A 1 3.233 -6.291 5.129 1.00 0.00 O ATOM 5 CB TYR A 1 3.544 -8.828 6.318 1.00 0.00 C ATOM 6 CG TYR A 1 4.719 -7.960 6.777 1.00 0.00 C ATOM 7 CD1 TYR A 1 6.014 -8.392 6.583 1.00 0.00 C ATOM 8 CD2 TYR A 1 4.481 -6.744 7.386 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.119 -7.577 7.016 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.585 -5.927 7.819 1.00 0.00 C ATOM 11 CZ TYR A 1 6.849 -6.384 7.611 1.00 0.00 C ATOM 12 OH TYR A 1 7.894 -5.612 8.019 1.00 0.00 O ATOM 0 H1 TYR A 1 4.521 -9.934 3.905 1.00 0.00 H new ATOM 0 H2 TYR A 1 4.421 -8.385 3.216 1.00 0.00 H new ATOM 0 H3 TYR A 1 5.242 -8.610 4.685 1.00 0.00 H new ATOM 0 HA TYR A 1 2.420 -9.366 4.515 1.00 0.00 H new ATOM 0 HB2 TYR A 1 2.666 -8.577 6.913 1.00 0.00 H new ATOM 0 HB3 TYR A 1 3.778 -9.873 6.519 1.00 0.00 H new ATOM 0 HD1 TYR A 1 6.200 -9.343 6.106 1.00 0.00 H new ATOM 0 HD2 TYR A 1 3.467 -6.405 7.538 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.138 -7.905 6.872 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.413 -4.974 8.297 1.00 0.00 H new ATOM 0 HH TYR A 1 7.553 -4.788 8.426 1.00 0.00 H new ATOM 23 N CYS A 2 1.649 -7.165 3.772 1.00 0.00 N ATOM 24 CA CYS A 2 1.058 -5.878 3.446 1.00 0.00 C ATOM 25 C CYS A 2 2.092 -5.058 2.672 1.00 0.00 C ATOM 26 O CYS A 2 3.254 -4.984 3.069 1.00 0.00 O ATOM 27 CB CYS A 2 0.572 -5.146 4.700 1.00 0.00 C ATOM 28 SG CYS A 2 -0.169 -6.223 5.979 1.00 0.00 S ATOM 0 H CYS A 2 1.200 -7.965 3.326 1.00 0.00 H new ATOM 0 HA CYS A 2 0.174 -6.026 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.413 -4.610 5.139 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.164 -4.398 4.405 1.00 0.00 H new ATOM 33 N LYS A 3 1.633 -4.461 1.582 1.00 0.00 N ATOM 34 CA LYS A 3 2.503 -3.648 0.750 1.00 0.00 C ATOM 35 C LYS A 3 1.665 -2.605 0.009 1.00 0.00 C ATOM 36 O LYS A 3 0.980 -2.926 -0.961 1.00 0.00 O ATOM 37 CB LYS A 3 3.337 -4.535 -0.176 1.00 0.00 C ATOM 38 CG LYS A 3 4.387 -3.713 -0.925 1.00 0.00 C ATOM 39 CD LYS A 3 4.616 -4.266 -2.334 1.00 0.00 C ATOM 40 CE LYS A 3 3.481 -3.856 -3.274 1.00 0.00 C ATOM 41 NZ LYS A 3 3.989 -2.964 -4.340 1.00 0.00 N ATOM 0 H LYS A 3 0.669 -4.524 1.256 1.00 0.00 H new ATOM 0 HA LYS A 3 3.219 -3.103 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.828 -5.314 0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.684 -5.035 -0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.064 -2.674 -0.987 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.325 -3.723 -0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.566 -3.899 -2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.686 -5.353 -2.295 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.030 -4.743 -3.718 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.698 -3.349 -2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.206 -2.695 -4.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.398 -2.109 -3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.720 -3.460 -4.889 1.00 0.00 H new ATOM 54 N PHE A 4 1.745 -1.375 0.496 1.00 0.00 N ATOM 55 CA PHE A 4 1.004 -0.282 -0.108 1.00 0.00 C ATOM 56 C PHE A 4 1.687 0.206 -1.386 1.00 0.00 C ATOM 57 O PHE A 4 2.802 -0.211 -1.696 1.00 0.00 O ATOM 58 CB PHE A 4 0.981 0.858 0.912 1.00 0.00 C ATOM 59 CG PHE A 4 2.357 1.212 1.479 1.00 0.00 C ATOM 60 CD1 PHE A 4 3.322 1.711 0.660 1.00 0.00 C ATOM 61 CD2 PHE A 4 2.614 1.031 2.803 1.00 0.00 C ATOM 62 CE1 PHE A 4 4.600 2.040 1.189 1.00 0.00 C ATOM 63 CE2 PHE A 4 3.891 1.360 3.330 1.00 0.00 C ATOM 64 CZ PHE A 4 4.857 1.857 2.511 1.00 0.00 C ATOM 0 H PHE A 4 2.312 -1.112 1.302 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.000 -0.614 -0.371 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.554 1.744 0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.320 0.583 1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.118 1.857 -0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.847 0.637 3.453 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.367 2.436 0.540 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.095 1.216 4.381 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.829 2.106 2.912 1.00 0.00 H new ATOM 74 N GLU A 5 0.991 1.081 -2.095 1.00 0.00 N ATOM 75 CA GLU A 5 1.515 1.631 -3.333 1.00 0.00 C ATOM 76 C GLU A 5 1.396 3.156 -3.331 1.00 0.00 C ATOM 77 O GLU A 5 1.438 3.787 -4.386 1.00 0.00 O ATOM 78 CB GLU A 5 0.795 1.010 -4.562 1.00 0.00 C ATOM 79 CG GLU A 5 1.649 0.108 -5.514 1.00 0.00 C ATOM 80 CD GLU A 5 1.329 0.122 -7.011 1.00 0.00 C ATOM 81 OE1 GLU A 5 1.962 -0.527 -7.833 1.00 0.00 O ATOM 0 H GLU A 5 0.066 1.424 -1.835 1.00 0.00 H new ATOM 0 HA GLU A 5 2.572 1.375 -3.406 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.043 0.417 -4.197 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.376 1.824 -5.154 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.694 0.396 -5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.560 -0.921 -5.165 1.00 0.00 H new HETATM 88 N DTR A 6 1.253 3.704 -2.134 1.00 0.00 N HETATM 89 CA DTR A 6 1.127 5.144 -1.979 1.00 0.00 C HETATM 90 CB DTR A 6 2.307 5.590 -1.112 1.00 0.00 C HETATM 91 CG DTR A 6 3.671 5.138 -1.636 1.00 0.00 C HETATM 92 CD1 DTR A 6 4.616 4.442 -0.989 1.00 0.00 C HETATM 93 NE1 DTR A 6 5.719 4.221 -1.788 1.00 0.00 N HETATM 94 CE2 DTR A 6 5.464 4.810 -3.020 1.00 0.00 C HETATM 95 CZ2 DTR A 6 6.268 4.862 -4.164 1.00 0.00 C HETATM 96 CH2 DTR A 6 5.738 5.535 -5.270 1.00 0.00 C HETATM 97 CZ3 DTR A 6 4.472 6.107 -5.186 1.00 0.00 C HETATM 98 CE3 DTR A 6 3.655 6.065 -4.050 1.00 0.00 C HETATM 99 CD2 DTR A 6 4.210 5.382 -2.953 1.00 0.00 C HETATM 100 C DTR A 6 -0.231 5.435 -1.338 1.00 0.00 C HETATM 101 O DTR A 6 -0.607 4.797 -0.355 1.00 0.00 O HETATM 0 HZ3 DTR A 6 4.090 6.624 -6.066 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 7.256 4.402 -4.192 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.313 5.611 -6.193 1.00 0.00 H new HETATM 0 HE3 DTR A 6 2.667 6.525 -4.018 1.00 0.00 H new HETATM 0 HE1 DTR A 6 6.566 3.718 -1.523 1.00 0.00 H new HETATM 0 HD1 DTR A 6 4.525 4.094 0.040 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.300 6.678 -1.039 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.170 5.201 -0.103 1.00 0.00 H new HETATM 0 HA DTR A 6 1.159 5.690 -2.922 1.00 0.00 H new HETATM 112 N IAM A 7 -0.930 6.397 -1.921 1.00 0.00 N HETATM 113 CA IAM A 7 -2.238 6.781 -1.418 1.00 0.00 C HETATM 114 CB IAM A 7 -2.440 8.256 -1.772 1.00 0.00 C HETATM 115 CG IAM A 7 -2.214 8.576 -3.251 1.00 0.00 C HETATM 116 CD1 IAM A 7 -3.242 8.467 -4.136 1.00 0.00 C HETATM 117 CE1 IAM A 7 -3.033 8.764 -5.509 1.00 0.00 C HETATM 118 CZ IAM A 7 -1.803 9.156 -5.939 1.00 0.00 C HETATM 119 CE2 IAM A 7 -0.776 9.268 -5.055 1.00 0.00 C HETATM 120 CD2 IAM A 7 -0.986 8.969 -3.682 1.00 0.00 C HETATM 121 CT IAM A 7 -1.577 9.481 -7.427 1.00 0.00 C HETATM 122 NH IAM A 7 -0.841 8.367 -8.064 1.00 0.00 N HETATM 123 CI IAM A 7 0.444 8.626 -8.750 1.00 0.00 C HETATM 124 CK1 IAM A 7 1.596 8.542 -7.730 1.00 0.00 C HETATM 125 CK2 IAM A 7 0.416 10.028 -9.381 1.00 0.00 C HETATM 126 C IAM A 7 -3.343 5.954 -2.081 1.00 0.00 C HETATM 127 O IAM A 7 -4.464 6.433 -2.248 1.00 0.00 O HETATM 0 HK23 IAM A 7 -0.399 10.086 -10.103 1.00 0.00 H new HETATM 0 HK22 IAM A 7 0.264 10.775 -8.602 1.00 0.00 H new HETATM 0 HK21 IAM A 7 1.363 10.219 -9.886 1.00 0.00 H new HETATM 0 HK13 IAM A 7 1.445 9.286 -6.948 1.00 0.00 H new HETATM 0 HK12 IAM A 7 1.616 7.547 -7.285 1.00 0.00 H new HETATM 0 HK11 IAM A 7 2.543 8.733 -8.234 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -2.533 9.633 -7.927 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -1.014 10.409 -7.527 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.349 7.081 -2.405 1.00 0.00 H new HETATM 0 HI IAM A 7 0.596 7.881 -9.531 1.00 0.00 H new HETATM 0 HH IAM A 7 -1.219 7.420 -8.030 1.00 0.00 H new HETATM 0 HE2 IAM A 7 0.208 9.587 -5.399 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -3.857 8.678 -6.217 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -0.162 9.055 -2.974 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -4.227 8.151 -3.791 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -3.453 8.550 -1.498 1.00 0.00 H new HETATM 0 HB IAM A 7 -1.760 8.860 -1.172 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.288 6.611 -0.342 1.00 0.00 H new ATOM 146 N THR A 8 -2.988 4.730 -2.440 1.00 0.00 N ATOM 147 CA THR A 8 -3.934 3.832 -3.080 1.00 0.00 C ATOM 148 C THR A 8 -3.827 2.428 -2.483 1.00 0.00 C ATOM 149 O THR A 8 -4.402 1.478 -3.012 1.00 0.00 O ATOM 150 CB THR A 8 -3.681 3.872 -4.588 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.467 5.253 -4.868 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.927 3.515 -5.402 1.00 0.00 C ATOM 0 H THR A 8 -2.057 4.338 -2.300 1.00 0.00 H new ATOM 0 HA THR A 8 -4.961 4.149 -2.900 1.00 0.00 H new ATOM 0 HB THR A 8 -2.875 3.182 -4.838 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.294 5.370 -5.825 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.692 3.559 -6.465 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.254 2.508 -5.144 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.724 4.224 -5.177 1.00 0.00 H new ATOM 160 N PHE A 9 -3.084 2.341 -1.389 1.00 0.00 N ATOM 161 CA PHE A 9 -2.891 1.068 -0.715 1.00 0.00 C ATOM 162 C PHE A 9 -4.141 0.192 -0.829 1.00 0.00 C ATOM 163 O PHE A 9 -5.171 0.494 -0.228 1.00 0.00 O ATOM 164 CB PHE A 9 -2.633 1.377 0.761 1.00 0.00 C ATOM 165 CG PHE A 9 -2.971 0.223 1.708 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.130 -0.842 1.805 1.00 0.00 C ATOM 167 CD2 PHE A 9 -4.110 0.262 2.448 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.442 -1.915 2.684 1.00 0.00 C ATOM 169 CE2 PHE A 9 -4.423 -0.810 3.327 1.00 0.00 C ATOM 170 CZ PHE A 9 -3.582 -1.875 3.426 1.00 0.00 C ATOM 0 H PHE A 9 -2.609 3.131 -0.953 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.059 0.529 -1.169 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.583 1.642 0.888 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.219 2.251 1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.226 -0.872 1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.777 1.107 2.368 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.775 -2.761 2.763 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.328 -0.779 3.916 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.819 -2.690 4.094 1.00 0.00 H new HETATM 180 N 193 A 10 -4.012 -0.873 -1.605 1.00 0.00 N HETATM 181 CA 193 A 10 -5.116 -1.793 -1.807 1.00 0.00 C HETATM 182 CB 193 A 10 -5.599 -1.743 -3.257 1.00 0.00 C HETATM 183 CG 193 A 10 -4.418 -1.786 -4.230 1.00 0.00 C HETATM 184 ND 193 A 10 -4.184 -0.415 -4.868 1.00 0.00 N HETATM 185 CE 193 A 10 -2.750 -0.264 -5.200 1.00 0.00 C HETATM 186 OE 193 A 10 -1.961 -1.175 -4.949 1.00 0.00 O HETATM 187 CZ 193 A 10 -2.246 1.031 -5.860 1.00 0.00 C HETATM 188 CT 193 A 10 -0.728 0.929 -6.098 1.00 0.00 C HETATM 189 NH 193 A 10 -0.243 2.173 -6.733 1.00 0.00 N HETATM 190 C 193 A 10 -4.680 -3.225 -1.487 1.00 0.00 C HETATM 191 O 193 A 10 -4.188 -3.938 -2.360 1.00 0.00 O HETATM 0 HZ2 193 A 10 -2.468 1.887 -5.223 1.00 0.00 H new HETATM 0 HZ1 193 A 10 -2.763 1.195 -6.806 1.00 0.00 H new HETATM 0 HT2 193 A 10 -0.506 0.073 -6.735 1.00 0.00 H new HETATM 0 HT1 193 A 10 -0.211 0.766 -5.152 1.00 0.00 H new HETATM 0 HH2 193 A 10 0.745 2.277 -6.962 1.00 0.00 H new HETATM 0 HH 193 A 10 -0.897 2.928 -6.942 1.00 0.00 H new HETATM 0 HG2 193 A 10 -4.609 -2.525 -5.008 1.00 0.00 H new HETATM 0 HG1 193 A 10 -3.519 -2.104 -3.702 1.00 0.00 H new HETATM 0 HD 193 A 10 -4.905 0.286 -5.038 1.00 0.00 H new HETATM 0 HB2 193 A 10 -6.177 -0.833 -3.421 1.00 0.00 H new HETATM 0 HB1 193 A 10 -6.266 -2.583 -3.451 1.00 0.00 H new HETATM 0 HA 193 A 10 -5.926 -1.495 -1.141 1.00 0.00 H new ATOM 204 N SER A 11 -4.877 -3.603 -0.231 1.00 0.00 N ATOM 205 CA SER A 11 -4.509 -4.937 0.215 1.00 0.00 C ATOM 206 C SER A 11 -4.365 -4.958 1.738 1.00 0.00 C ATOM 207 O SER A 11 -4.627 -3.957 2.403 1.00 0.00 O ATOM 208 CB SER A 11 -3.210 -5.402 -0.487 1.00 0.00 C ATOM 209 OG SER A 11 -2.234 -4.360 -0.599 1.00 0.00 O ATOM 0 H SER A 11 -5.286 -3.009 0.491 1.00 0.00 H new ATOM 0 HA SER A 11 -5.298 -5.637 -0.058 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.781 -6.236 0.068 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.454 -5.773 -1.482 1.00 0.00 H new ATOM 0 HG SER A 11 -1.435 -4.707 -1.048 1.00 0.00 H new ATOM 215 N CYS A 12 -3.950 -6.109 2.245 1.00 0.00 N ATOM 216 CA CYS A 12 -3.767 -6.274 3.677 1.00 0.00 C ATOM 217 C CYS A 12 -4.992 -5.695 4.387 1.00 0.00 C ATOM 218 O CYS A 12 -5.056 -4.398 4.631 1.00 0.00 O ATOM 219 CB CYS A 12 -2.468 -5.626 4.160 1.00 0.00 C ATOM 220 SG CYS A 12 -2.205 -5.690 5.971 1.00 0.00 S ATOM 0 H CYS A 12 -3.735 -6.937 1.690 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.677 -7.334 3.915 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.629 -6.117 3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.459 -4.583 3.842 1.00 0.00 H new TER 225 CYS A 12