USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, 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 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+ -147:sc= 0.478 (180deg=0.148) 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 USER MOD Single : A 11 SER OG : rot -81:sc= 0.0418 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.052 -10.885 5.005 1.00 0.00 N ATOM 2 CA TYR A 1 2.645 -9.920 4.095 1.00 0.00 C ATOM 3 C TYR A 1 1.719 -8.720 3.890 1.00 0.00 C ATOM 4 O TYR A 1 0.497 -8.861 3.921 1.00 0.00 O ATOM 5 CB TYR A 1 2.819 -10.650 2.762 1.00 0.00 C ATOM 6 CG TYR A 1 1.505 -11.131 2.139 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.660 -10.227 1.531 1.00 0.00 C ATOM 8 CD2 TYR A 1 1.167 -12.468 2.189 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.576 -10.680 0.944 1.00 0.00 C ATOM 10 CE2 TYR A 1 -0.068 -12.921 1.604 1.00 0.00 C ATOM 11 CZ TYR A 1 -0.879 -12.004 1.011 1.00 0.00 C ATOM 12 OH TYR A 1 -2.046 -12.433 0.458 1.00 0.00 O ATOM 0 H1 TYR A 1 2.802 -11.349 5.556 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.399 -10.397 5.651 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.530 -11.601 4.460 1.00 0.00 H new ATOM 0 HA TYR A 1 3.588 -9.546 4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 1 3.321 -9.986 2.059 1.00 0.00 H new ATOM 0 HB3 TYR A 1 3.474 -11.508 2.912 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.924 -9.180 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.829 -13.175 2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.246 -9.984 0.462 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -0.344 -13.965 1.635 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.129 -13.402 0.580 1.00 0.00 H new ATOM 23 N CYS A 2 2.337 -7.566 3.685 1.00 0.00 N ATOM 24 CA CYS A 2 1.583 -6.342 3.474 1.00 0.00 C ATOM 25 C CYS A 2 2.406 -5.420 2.571 1.00 0.00 C ATOM 26 O CYS A 2 3.630 -5.529 2.517 1.00 0.00 O ATOM 27 CB CYS A 2 1.217 -5.668 4.798 1.00 0.00 C ATOM 28 SG CYS A 2 0.076 -6.627 5.860 1.00 0.00 S ATOM 0 H CYS A 2 3.350 -7.453 3.661 1.00 0.00 H new ATOM 0 HA CYS A 2 0.636 -6.574 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.133 -5.474 5.356 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.764 -4.700 4.583 1.00 0.00 H new ATOM 33 N LYS A 3 1.701 -4.532 1.885 1.00 0.00 N ATOM 34 CA LYS A 3 2.351 -3.593 0.987 1.00 0.00 C ATOM 35 C LYS A 3 1.297 -2.676 0.366 1.00 0.00 C ATOM 36 O LYS A 3 0.241 -3.138 -0.065 1.00 0.00 O ATOM 37 CB LYS A 3 3.202 -4.339 -0.043 1.00 0.00 C ATOM 38 CG LYS A 3 2.384 -5.421 -0.751 1.00 0.00 C ATOM 39 CD LYS A 3 2.792 -5.543 -2.220 1.00 0.00 C ATOM 40 CE LYS A 3 3.709 -6.748 -2.437 1.00 0.00 C ATOM 41 NZ LYS A 3 4.664 -6.480 -3.534 1.00 0.00 N ATOM 0 H LYS A 3 0.686 -4.443 1.933 1.00 0.00 H new ATOM 0 HA LYS A 3 3.044 -2.956 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.591 -3.634 -0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.062 -4.793 0.450 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.528 -6.378 -0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.323 -5.182 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.902 -5.643 -2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.301 -4.633 -2.536 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.253 -6.969 -1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.112 -7.629 -2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.279 -7.308 -3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.140 -6.292 -4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.245 -5.652 -3.294 1.00 0.00 H new ATOM 54 N PHE A 4 1.616 -1.391 0.342 1.00 0.00 N ATOM 55 CA PHE A 4 0.711 -0.402 -0.220 1.00 0.00 C ATOM 56 C PHE A 4 1.371 0.356 -1.374 1.00 0.00 C ATOM 57 O PHE A 4 2.589 0.310 -1.534 1.00 0.00 O ATOM 58 CB PHE A 4 0.377 0.585 0.899 1.00 0.00 C ATOM 59 CG PHE A 4 1.572 0.954 1.781 1.00 0.00 C ATOM 60 CD1 PHE A 4 2.677 1.519 1.228 1.00 0.00 C ATOM 61 CD2 PHE A 4 1.526 0.713 3.119 1.00 0.00 C ATOM 62 CE1 PHE A 4 3.787 1.860 2.047 1.00 0.00 C ATOM 63 CE2 PHE A 4 2.636 1.055 3.939 1.00 0.00 C ATOM 64 CZ PHE A 4 3.741 1.622 3.385 1.00 0.00 C ATOM 0 H PHE A 4 2.491 -1.010 0.703 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.181 -0.894 -0.609 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.030 1.495 0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.405 0.157 1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.712 1.709 0.165 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.648 0.263 3.558 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.666 2.308 1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.602 0.865 5.002 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.583 1.884 4.009 1.00 0.00 H new ATOM 74 N GLU A 5 0.537 1.035 -2.147 1.00 0.00 N ATOM 75 CA GLU A 5 1.023 1.802 -3.281 1.00 0.00 C ATOM 76 C GLU A 5 1.061 3.292 -2.938 1.00 0.00 C ATOM 77 O GLU A 5 0.986 4.140 -3.826 1.00 0.00 O ATOM 78 CB GLU A 5 0.156 1.535 -4.544 1.00 0.00 C ATOM 79 CG GLU A 5 0.711 0.517 -5.593 1.00 0.00 C ATOM 80 CD GLU A 5 -0.259 -0.056 -6.631 1.00 0.00 C ATOM 81 OE1 GLU A 5 0.091 -0.834 -7.510 1.00 0.00 O ATOM 0 H GLU A 5 -0.473 1.070 -2.010 1.00 0.00 H new ATOM 0 HA GLU A 5 2.040 1.480 -3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.820 1.181 -4.214 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.005 2.487 -5.050 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.524 1.004 -6.131 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.146 -0.320 -5.047 1.00 0.00 H new HETATM 88 N DTR A 6 1.179 3.566 -1.646 1.00 0.00 N HETATM 89 CA DTR A 6 1.228 4.940 -1.176 1.00 0.00 C HETATM 90 CB DTR A 6 2.126 4.937 0.064 1.00 0.00 C HETATM 91 CG DTR A 6 2.821 6.274 0.330 1.00 0.00 C HETATM 92 CD1 DTR A 6 2.800 7.008 1.451 1.00 0.00 C HETATM 93 NE1 DTR A 6 3.548 8.159 1.318 1.00 0.00 N HETATM 94 CE2 DTR A 6 4.081 8.161 0.033 1.00 0.00 C HETATM 95 CZ2 DTR A 6 4.907 9.109 -0.586 1.00 0.00 C HETATM 96 CH2 DTR A 6 5.287 8.837 -1.905 1.00 0.00 C HETATM 97 CZ3 DTR A 6 4.843 7.674 -2.523 1.00 0.00 C HETATM 98 CE3 DTR A 6 4.018 6.717 -1.920 1.00 0.00 C HETATM 99 CD2 DTR A 6 3.648 7.013 -0.596 1.00 0.00 C HETATM 100 C DTR A 6 -0.203 5.388 -0.877 1.00 0.00 C HETATM 101 O DTR A 6 -0.774 5.015 0.148 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.160 7.494 -3.550 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 5.236 10.010 -0.068 1.00 0.00 H new HETATM 0 HH2 DTR A 6 5.928 9.534 -2.445 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.689 5.815 -2.435 1.00 0.00 H new HETATM 0 HE1 DTR A 6 3.685 8.876 2.030 1.00 0.00 H new HETATM 0 HD1 DTR A 6 2.259 6.730 2.355 1.00 0.00 H new HETATM 0 HB3 DTR A 6 1.526 4.671 0.934 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.883 4.161 -0.050 1.00 0.00 H new HETATM 0 HA DTR A 6 1.637 5.640 -1.905 1.00 0.00 H new HETATM 0 H DTR A 6 1.693 2.838 -1.149 1.00 0.00 H new HETATM 112 N IAM A 7 -0.744 6.182 -1.789 1.00 0.00 N HETATM 113 CA IAM A 7 -2.099 6.686 -1.636 1.00 0.00 C HETATM 114 CB IAM A 7 -2.092 8.138 -2.114 1.00 0.00 C HETATM 115 CG IAM A 7 -1.281 9.082 -1.223 1.00 0.00 C HETATM 116 CD1 IAM A 7 -1.661 9.296 0.064 1.00 0.00 C HETATM 117 CE1 IAM A 7 -0.908 10.172 0.892 1.00 0.00 C HETATM 118 CZ IAM A 7 0.192 10.797 0.394 1.00 0.00 C HETATM 119 CE2 IAM A 7 0.573 10.583 -0.894 1.00 0.00 C HETATM 120 CD2 IAM A 7 -0.180 9.707 -1.720 1.00 0.00 C HETATM 121 CT IAM A 7 1.009 11.746 1.290 1.00 0.00 C HETATM 122 NH IAM A 7 0.465 13.116 1.178 1.00 0.00 N HETATM 123 CI IAM A 7 1.364 14.243 0.842 1.00 0.00 C HETATM 124 CK1 IAM A 7 0.606 15.573 1.017 1.00 0.00 C HETATM 125 CK2 IAM A 7 1.834 14.107 -0.617 1.00 0.00 C HETATM 126 C IAM A 7 -3.081 5.884 -2.491 1.00 0.00 C HETATM 127 O IAM A 7 -4.197 6.334 -2.749 1.00 0.00 O HETATM 0 HK23 IAM A 7 2.370 13.166 -0.740 1.00 0.00 H new HETATM 0 HK22 IAM A 7 0.969 14.122 -1.281 1.00 0.00 H new HETATM 0 HK21 IAM A 7 2.496 14.937 -0.865 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -0.259 15.588 0.355 1.00 0.00 H new HETATM 0 HK12 IAM A 7 0.273 15.669 2.051 1.00 0.00 H new HETATM 0 HK11 IAM A 7 1.267 16.404 0.770 1.00 0.00 H new HETATM 0 HT2 IAM A 7 0.969 11.410 2.326 1.00 0.00 H new HETATM 0 HT1 IAM A 7 2.057 11.733 0.991 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.013 6.789 -2.160 1.00 0.00 H new HETATM 0 HI IAM A 7 2.230 14.228 1.504 1.00 0.00 H new HETATM 0 HH IAM A 7 -0.529 13.285 1.332 1.00 0.00 H new HETATM 0 HE2 IAM A 7 1.456 11.084 -1.292 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -1.212 10.343 1.925 1.00 0.00 H new HETATM 0 HD2 IAM A 7 0.124 9.535 -2.752 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -2.544 8.795 0.462 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -1.689 8.175 -3.126 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.120 8.498 -2.166 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.413 6.602 -0.595 1.00 0.00 H new ATOM 146 N THR A 8 -2.631 4.708 -2.908 1.00 0.00 N ATOM 147 CA THR A 8 -3.456 3.841 -3.730 1.00 0.00 C ATOM 148 C THR A 8 -3.643 2.483 -3.050 1.00 0.00 C ATOM 149 O THR A 8 -4.153 1.544 -3.658 1.00 0.00 O ATOM 150 CB THR A 8 -2.811 3.743 -5.114 1.00 0.00 C ATOM 151 OG1 THR A 8 -2.875 5.074 -5.620 1.00 0.00 O ATOM 152 CG2 THR A 8 -3.654 2.928 -6.097 1.00 0.00 C ATOM 0 H THR A 8 -1.706 4.337 -2.691 1.00 0.00 H new ATOM 0 HA THR A 8 -4.459 4.251 -3.853 1.00 0.00 H new ATOM 0 HB THR A 8 -1.823 3.291 -5.024 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.476 5.103 -6.515 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.151 2.890 -7.063 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.782 1.915 -5.714 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.631 3.397 -6.215 1.00 0.00 H new ATOM 160 N PHE A 9 -3.219 2.423 -1.795 1.00 0.00 N ATOM 161 CA PHE A 9 -3.333 1.195 -1.026 1.00 0.00 C ATOM 162 C PHE A 9 -4.610 0.435 -1.392 1.00 0.00 C ATOM 163 O PHE A 9 -5.625 1.043 -1.727 1.00 0.00 O ATOM 164 CB PHE A 9 -3.398 1.595 0.449 1.00 0.00 C ATOM 165 CG PHE A 9 -4.101 0.572 1.343 1.00 0.00 C ATOM 166 CD1 PHE A 9 -5.457 0.466 1.320 1.00 0.00 C ATOM 167 CD2 PHE A 9 -3.368 -0.232 2.159 1.00 0.00 C ATOM 168 CE1 PHE A 9 -6.108 -0.484 2.150 1.00 0.00 C ATOM 169 CE2 PHE A 9 -4.020 -1.183 2.989 1.00 0.00 C ATOM 170 CZ PHE A 9 -5.376 -1.289 2.967 1.00 0.00 C ATOM 0 H PHE A 9 -2.797 3.204 -1.293 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.483 0.546 -1.235 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.384 1.748 0.818 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.915 2.551 0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.038 1.104 0.671 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.291 -0.148 2.176 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -7.185 -0.568 2.133 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.439 -1.822 3.638 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.871 -2.012 3.598 1.00 0.00 H new HETATM 180 N 193 A 10 -4.518 -0.884 -1.314 1.00 0.00 N HETATM 181 CA 193 A 10 -5.652 -1.735 -1.632 1.00 0.00 C HETATM 182 CB 193 A 10 -5.994 -1.636 -3.120 1.00 0.00 C HETATM 183 CG 193 A 10 -4.915 -2.303 -3.976 1.00 0.00 C HETATM 184 ND 193 A 10 -3.518 -1.998 -3.430 1.00 0.00 N HETATM 185 CE 193 A 10 -2.593 -3.092 -3.803 1.00 0.00 C HETATM 186 OE 193 A 10 -3.007 -4.052 -4.453 1.00 0.00 O HETATM 187 CZ 193 A 10 -1.115 -3.028 -3.376 1.00 0.00 C HETATM 188 CT 193 A 10 -0.379 -4.280 -3.890 1.00 0.00 C HETATM 189 NH 193 A 10 1.041 -4.219 -3.483 1.00 0.00 N HETATM 190 C 193 A 10 -5.334 -3.194 -1.299 1.00 0.00 C HETATM 191 O 193 A 10 -5.753 -4.103 -2.013 1.00 0.00 O HETATM 0 HZ2 193 A 10 -1.041 -2.969 -2.290 1.00 0.00 H new HETATM 0 HZ1 193 A 10 -0.648 -2.128 -3.776 1.00 0.00 H new HETATM 0 HT2 193 A 10 -0.455 -4.339 -4.976 1.00 0.00 H new HETATM 0 HT1 193 A 10 -0.845 -5.180 -3.488 1.00 0.00 H new HETATM 0 HH2 193 A 10 1.678 -4.972 -3.741 1.00 0.00 H new HETATM 0 HH 193 A 10 1.383 -3.424 -2.944 1.00 0.00 H new HETATM 0 HG2 193 A 10 -4.992 -1.951 -5.005 1.00 0.00 H new HETATM 0 HG1 193 A 10 -5.075 -3.381 -3.995 1.00 0.00 H new HETATM 0 HD 193 A 10 -3.264 -1.169 -2.892 1.00 0.00 H new HETATM 0 HB2 193 A 10 -6.094 -0.589 -3.405 1.00 0.00 H new HETATM 0 HB1 193 A 10 -6.957 -2.110 -3.308 1.00 0.00 H new HETATM 0 HA 193 A 10 -6.501 -1.398 -1.037 1.00 0.00 H new ATOM 204 N SER A 11 -4.594 -3.372 -0.214 1.00 0.00 N ATOM 205 CA SER A 11 -4.215 -4.704 0.223 1.00 0.00 C ATOM 206 C SER A 11 -3.947 -4.706 1.729 1.00 0.00 C ATOM 207 O SER A 11 -3.999 -3.658 2.373 1.00 0.00 O ATOM 208 CB SER A 11 -2.984 -5.203 -0.575 1.00 0.00 C ATOM 209 OG SER A 11 -1.747 -4.690 -0.069 1.00 0.00 O ATOM 0 H SER A 11 -4.247 -2.615 0.375 1.00 0.00 H new ATOM 0 HA SER A 11 -5.037 -5.393 0.027 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.958 -6.292 -0.549 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.092 -4.912 -1.620 1.00 0.00 H new ATOM 0 HG SER A 11 -1.605 -3.782 -0.410 1.00 0.00 H new ATOM 215 N CYS A 12 -3.666 -5.892 2.247 1.00 0.00 N ATOM 216 CA CYS A 12 -3.391 -6.043 3.666 1.00 0.00 C ATOM 217 C CYS A 12 -4.592 -5.508 4.448 1.00 0.00 C ATOM 218 O CYS A 12 -5.619 -4.988 3.801 1.00 0.00 O ATOM 219 CB CYS A 12 -2.091 -5.343 4.067 1.00 0.00 C ATOM 220 SG CYS A 12 -1.667 -5.469 5.843 1.00 0.00 S ATOM 0 H CYS A 12 -3.623 -6.758 1.710 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.247 -7.098 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.273 -5.764 3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.165 -4.289 3.800 1.00 0.00 H new TER 225 CYS A 12