USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 98 hydrogens (43 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 HN2 : A 7 IAM N : A 6 DTR 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 HHK H2 : A 10 HHK N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -96:sc= 0.14 (180deg=0.0126) 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 -150:sc= -1.68 USER MOD Single : A 11 SER OG : rot 112:sc= -0.323! USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.059 -7.636 -0.589 1.00 0.00 N ATOM 2 CA TYR A 1 6.373 -7.258 0.637 1.00 0.00 C ATOM 3 C TYR A 1 4.899 -6.955 0.367 1.00 0.00 C ATOM 4 O TYR A 1 4.430 -7.089 -0.761 1.00 0.00 O ATOM 5 CB TYR A 1 7.063 -5.983 1.129 1.00 0.00 C ATOM 6 CG TYR A 1 8.468 -6.212 1.690 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.639 -6.973 2.829 1.00 0.00 C ATOM 8 CD2 TYR A 1 9.561 -5.659 1.057 1.00 0.00 C ATOM 9 CE1 TYR A 1 9.962 -7.189 3.357 1.00 0.00 C ATOM 10 CE2 TYR A 1 10.884 -5.874 1.586 1.00 0.00 C ATOM 11 CZ TYR A 1 11.019 -6.629 2.709 1.00 0.00 C ATOM 12 OH TYR A 1 12.268 -6.832 3.208 1.00 0.00 O ATOM 0 H1 TYR A 1 7.088 -8.673 -0.665 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.551 -7.243 -1.407 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.030 -7.263 -0.573 1.00 0.00 H new ATOM 0 HA TYR A 1 6.417 -8.066 1.368 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.124 -5.274 0.304 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.446 -5.523 1.900 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.782 -7.406 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 1 9.426 -5.065 0.165 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.111 -7.782 4.247 1.00 0.00 H new ATOM 0 HE2 TYR A 1 11.749 -5.445 1.102 1.00 0.00 H new ATOM 0 HH TYR A 1 12.925 -6.374 2.643 1.00 0.00 H new ATOM 21 N CYS A 2 4.208 -6.551 1.424 1.00 0.00 N ATOM 22 CA CYS A 2 2.796 -6.227 1.316 1.00 0.00 C ATOM 23 C CYS A 2 2.665 -4.872 0.616 1.00 0.00 C ATOM 24 O CYS A 2 1.724 -4.652 -0.145 1.00 0.00 O ATOM 25 CB CYS A 2 2.109 -6.231 2.682 1.00 0.00 C ATOM 26 SG CYS A 2 1.589 -7.883 3.275 1.00 0.00 S ATOM 0 H CYS A 2 4.600 -6.441 2.359 1.00 0.00 H new ATOM 0 HA CYS A 2 2.290 -6.991 0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.787 -5.794 3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.232 -5.585 2.634 1.00 0.00 H new ATOM 30 N LYS A 3 3.624 -4.003 0.896 1.00 0.00 N ATOM 31 CA LYS A 3 3.628 -2.676 0.304 1.00 0.00 C ATOM 32 C LYS A 3 2.210 -2.102 0.338 1.00 0.00 C ATOM 33 O LYS A 3 1.428 -2.312 -0.589 1.00 0.00 O ATOM 34 CB LYS A 3 4.241 -2.718 -1.097 1.00 0.00 C ATOM 35 CG LYS A 3 3.595 -3.816 -1.946 1.00 0.00 C ATOM 36 CD LYS A 3 4.131 -3.788 -3.380 1.00 0.00 C ATOM 37 CE LYS A 3 4.998 -5.015 -3.664 1.00 0.00 C ATOM 38 NZ LYS A 3 5.245 -5.149 -5.117 1.00 0.00 N ATOM 0 H LYS A 3 4.404 -4.192 1.525 1.00 0.00 H new ATOM 0 HA LYS A 3 4.258 -2.002 0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.110 -1.752 -1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.314 -2.894 -1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.793 -4.790 -1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.513 -3.684 -1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.298 -3.756 -4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.715 -2.881 -3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.947 -4.928 -3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.504 -5.911 -3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.835 -5.987 -5.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.338 -5.253 -5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.736 -4.301 -5.465 1.00 0.00 H new ATOM 47 N PHE A 4 1.921 -1.389 1.417 1.00 0.00 N ATOM 48 CA PHE A 4 0.610 -0.783 1.583 1.00 0.00 C ATOM 49 C PHE A 4 0.285 0.153 0.418 1.00 0.00 C ATOM 50 O PHE A 4 -0.342 -0.259 -0.558 1.00 0.00 O ATOM 51 CB PHE A 4 0.656 0.031 2.878 1.00 0.00 C ATOM 52 CG PHE A 4 0.543 -0.811 4.149 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.570 -1.562 4.371 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.556 -0.814 5.057 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.673 -2.346 5.550 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.452 -1.597 6.236 1.00 0.00 C ATOM 57 CZ PHE A 4 0.339 -2.347 6.458 1.00 0.00 C ATOM 0 H PHE A 4 2.571 -1.217 2.184 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.156 -1.558 1.615 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.590 0.592 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.154 0.760 2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.375 -1.562 3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.440 -0.220 4.880 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.556 -2.942 5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.256 -1.597 6.957 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.259 -2.943 7.355 1.00 0.00 H new ATOM 66 N GLU A 5 0.729 1.395 0.556 1.00 0.00 N ATOM 67 CA GLU A 5 0.493 2.392 -0.474 1.00 0.00 C ATOM 68 C GLU A 5 0.731 3.797 0.083 1.00 0.00 C ATOM 69 O GLU A 5 0.999 3.959 1.274 1.00 0.00 O ATOM 70 CB GLU A 5 -0.919 2.261 -1.052 1.00 0.00 C ATOM 71 CG GLU A 5 -0.878 1.723 -2.483 1.00 0.00 C ATOM 72 CD GLU A 5 -1.399 0.286 -2.544 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.696 -0.607 -3.039 1.00 0.00 O ATOM 0 H GLU A 5 1.250 1.732 1.365 1.00 0.00 H new ATOM 0 HA GLU A 5 1.199 2.221 -1.287 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.512 1.594 -0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.413 3.233 -1.039 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.480 2.359 -3.132 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.144 1.759 -2.860 1.00 0.00 H new HETATM 80 N DTR A 6 0.620 4.777 -0.802 1.00 0.00 N HETATM 81 CA DTR A 6 0.820 6.161 -0.414 1.00 0.00 C HETATM 82 CB DTR A 6 2.217 6.280 0.200 1.00 0.00 C HETATM 83 CG DTR A 6 3.328 5.678 -0.663 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.704 4.396 -0.745 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.748 4.230 -1.633 1.00 0.00 N HETATM 86 CE2 DTR A 6 5.056 5.484 -2.149 1.00 0.00 C HETATM 87 CZ2 DTR A 6 6.035 5.844 -3.083 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.110 7.205 -3.414 1.00 0.00 C HETATM 89 CZ3 DTR A 6 5.236 8.106 -2.819 1.00 0.00 C HETATM 90 CE3 DTR A 6 4.252 7.763 -1.883 1.00 0.00 C HETATM 91 CD2 DTR A 6 4.196 6.392 -1.567 1.00 0.00 C HETATM 92 C DTR A 6 -0.240 6.518 0.630 1.00 0.00 C HETATM 93 O DTR A 6 0.087 6.974 1.726 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.322 9.155 -3.101 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.703 5.107 -3.529 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.850 7.554 -4.134 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.583 8.498 -1.435 1.00 0.00 H new HETATM 0 HE1 DTR A 6 5.208 3.350 -1.867 1.00 0.00 H new HETATM 0 HD1 DTR A 6 3.244 3.585 -0.181 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.437 7.333 0.376 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.219 5.787 1.172 1.00 0.00 H new HETATM 0 HA DTR A 6 0.734 6.833 -1.268 1.00 0.00 H new HETATM 104 N IAM A 7 -1.493 6.294 0.256 1.00 0.00 N HETATM 105 CA IAM A 7 -2.603 6.584 1.146 1.00 0.00 C HETATM 106 CB IAM A 7 -3.556 7.509 0.384 1.00 0.00 C HETATM 107 CG IAM A 7 -3.704 7.165 -1.098 1.00 0.00 C HETATM 108 CD1 IAM A 7 -4.749 6.405 -1.520 1.00 0.00 C HETATM 109 CE1 IAM A 7 -4.886 6.086 -2.898 1.00 0.00 C HETATM 110 CZ IAM A 7 -3.969 6.540 -3.794 1.00 0.00 C HETATM 111 CE2 IAM A 7 -2.925 7.301 -3.374 1.00 0.00 C HETATM 112 CD2 IAM A 7 -2.788 7.618 -1.996 1.00 0.00 C HETATM 113 CT IAM A 7 -4.120 6.196 -5.287 1.00 0.00 C HETATM 114 NH IAM A 7 -3.635 4.821 -5.525 1.00 0.00 N HETATM 115 CI IAM A 7 -4.218 4.006 -6.614 1.00 0.00 C HETATM 116 CK1 IAM A 7 -3.851 4.631 -7.973 1.00 0.00 C HETATM 117 CK2 IAM A 7 -5.749 3.945 -6.471 1.00 0.00 C HETATM 118 C IAM A 7 -3.349 5.305 1.527 1.00 0.00 C HETATM 119 O IAM A 7 -3.827 5.172 2.653 1.00 0.00 O HETATM 0 HK23 IAM A 7 -6.007 3.496 -5.512 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -6.160 4.953 -6.521 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -6.166 3.343 -7.278 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -4.247 5.645 -8.026 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -2.767 4.659 -8.080 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -4.280 4.032 -8.777 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -5.164 6.282 -5.588 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -3.554 6.903 -5.894 1.00 0.00 H new HETATM 0 HI IAM A 7 -3.818 2.994 -6.555 1.00 0.00 H new HETATM 0 HH IAM A 7 -2.897 4.433 -4.938 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -2.193 7.668 -4.094 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -5.725 5.478 -3.237 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -1.948 8.225 -1.658 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -5.482 6.040 -0.801 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.538 7.470 0.855 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.200 8.535 0.474 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.235 7.044 2.063 1.00 0.00 H new ATOM 138 N THR A 8 -3.425 4.394 0.569 1.00 0.00 N ATOM 139 CA THR A 8 -4.105 3.129 0.790 1.00 0.00 C ATOM 140 C THR A 8 -3.201 2.166 1.563 1.00 0.00 C ATOM 141 O THR A 8 -1.993 2.378 1.649 1.00 0.00 O ATOM 142 CB THR A 8 -4.548 2.586 -0.570 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.557 3.063 -1.474 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.845 3.233 -1.064 1.00 0.00 C ATOM 0 H THR A 8 -3.027 4.506 -0.363 1.00 0.00 H new ATOM 0 HA THR A 8 -4.993 3.260 1.409 1.00 0.00 H new ATOM 0 HB THR A 8 -4.683 1.506 -0.503 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.957 3.193 -2.359 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.115 2.813 -2.033 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.644 3.039 -0.348 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.700 4.309 -1.163 1.00 0.00 H new ATOM 152 N PHE A 9 -3.822 1.129 2.106 1.00 0.00 N ATOM 153 CA PHE A 9 -3.089 0.133 2.869 1.00 0.00 C ATOM 154 C PHE A 9 -3.618 -1.274 2.584 1.00 0.00 C ATOM 155 O PHE A 9 -3.585 -2.142 3.455 1.00 0.00 O ATOM 156 CB PHE A 9 -3.303 0.456 4.349 1.00 0.00 C ATOM 157 CG PHE A 9 -2.018 0.796 5.104 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.225 1.813 4.674 1.00 0.00 C ATOM 159 CD2 PHE A 9 -1.668 0.081 6.205 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.031 2.129 5.376 1.00 0.00 C ATOM 161 CE2 PHE A 9 -0.474 0.397 6.908 1.00 0.00 C ATOM 162 CZ PHE A 9 0.319 1.413 6.476 1.00 0.00 C ATOM 0 H PHE A 9 -4.825 0.957 2.033 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.034 0.158 2.596 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.993 1.296 4.431 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.780 -0.397 4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.503 2.381 3.798 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.297 -0.728 6.546 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.598 2.938 5.035 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.197 -0.170 7.785 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.228 1.651 7.008 1.00 0.00 H new HETATM 171 N HHK A 10 -4.094 -1.456 1.359 1.00 0.00 N HETATM 172 CA HHK A 10 -4.630 -2.744 0.951 1.00 0.00 C HETATM 173 CB HHK A 10 -4.916 -2.750 -0.553 1.00 0.00 C HETATM 174 CG HHK A 10 -6.365 -2.350 -0.836 1.00 0.00 C HETATM 175 CD HHK A 10 -6.454 -0.893 -1.293 1.00 0.00 C HETATM 176 CE HHK A 10 -5.811 -0.711 -2.670 1.00 0.00 C HETATM 177 CZ HHK A 10 -4.476 0.040 -2.529 1.00 0.00 C HETATM 178 CT HHK A 10 -3.483 -0.467 -3.589 1.00 0.00 C HETATM 179 NH HHK A 10 -2.742 0.678 -4.159 1.00 0.00 N HETATM 180 C HHK A 10 -3.679 -3.853 1.400 1.00 0.00 C HETATM 181 O HHK A 10 -4.069 -4.745 2.151 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -4.636 1.112 -2.649 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -4.066 -0.111 -1.530 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -4.016 -0.998 -4.378 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -2.788 -1.177 -3.141 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -2.038 0.522 -4.881 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -2.934 1.624 -3.831 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -6.782 -3.001 -1.604 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.966 -2.490 0.062 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -5.644 -1.683 -3.134 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -6.483 -0.156 -3.324 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -7.498 -0.583 -1.331 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -5.957 -0.249 -0.567 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -4.239 -2.061 -1.058 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -4.723 -3.743 -0.960 1.00 0.00 H new HETATM 0 HA HHK A 10 -5.588 -2.930 1.437 1.00 0.00 H new HETATM 0 H HHK A 10 -3.961 -0.717 0.669 1.00 0.00 H new ATOM 197 N SER A 11 -2.445 -3.763 0.922 1.00 0.00 N ATOM 198 CA SER A 11 -1.434 -4.749 1.264 1.00 0.00 C ATOM 199 C SER A 11 -1.922 -6.149 0.890 1.00 0.00 C ATOM 200 O SER A 11 -2.986 -6.302 0.291 1.00 0.00 O ATOM 201 CB SER A 11 -1.089 -4.687 2.753 1.00 0.00 C ATOM 202 OG SER A 11 -0.102 -3.698 3.032 1.00 0.00 O ATOM 0 H SER A 11 -2.123 -3.021 0.300 1.00 0.00 H new ATOM 0 HA SER A 11 -0.530 -4.524 0.699 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.991 -4.470 3.325 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.729 -5.662 3.082 1.00 0.00 H new ATOM 0 HG SER A 11 -0.504 -2.972 3.554 1.00 0.00 H new ATOM 207 N CYS A 12 -1.120 -7.139 1.258 1.00 0.00 N ATOM 208 CA CYS A 12 -1.456 -8.522 0.968 1.00 0.00 C ATOM 209 C CYS A 12 -2.945 -8.725 1.257 1.00 0.00 C ATOM 210 O CYS A 12 -3.408 -8.463 2.366 1.00 0.00 O ATOM 211 CB CYS A 12 -0.584 -9.495 1.763 1.00 0.00 C ATOM 212 SG CYS A 12 1.202 -9.095 1.768 1.00 0.00 S ATOM 0 H CYS A 12 -0.238 -7.010 1.754 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.258 -8.734 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.939 -9.521 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.717 -10.497 1.355 1.00 0.00 H new TER 216 CYS A 12