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 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 10 193 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+ -139:sc= 0.647 (180deg=0.26) 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 -62:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.974 -8.321 6.873 1.00 0.00 N ATOM 2 CA TYR A 1 4.001 -7.011 6.246 1.00 0.00 C ATOM 3 C TYR A 1 2.763 -6.796 5.373 1.00 0.00 C ATOM 4 O TYR A 1 2.060 -7.749 5.040 1.00 0.00 O ATOM 5 CB TYR A 1 5.247 -6.993 5.358 1.00 0.00 C ATOM 6 CG TYR A 1 5.350 -8.186 4.404 1.00 0.00 C ATOM 7 CD1 TYR A 1 4.423 -8.343 3.394 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.369 -9.102 4.554 1.00 0.00 C ATOM 9 CE1 TYR A 1 4.518 -9.465 2.496 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.466 -10.224 3.656 1.00 0.00 C ATOM 11 CZ TYR A 1 5.536 -10.349 2.671 1.00 0.00 C ATOM 12 OH TYR A 1 5.628 -11.409 1.822 1.00 0.00 O ATOM 0 H1 TYR A 1 4.301 -8.242 7.857 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.003 -8.692 6.860 1.00 0.00 H new ATOM 0 H3 TYR A 1 4.599 -8.968 6.352 1.00 0.00 H new ATOM 0 HA TYR A 1 4.015 -6.225 7.001 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.251 -6.073 4.774 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.133 -6.971 5.993 1.00 0.00 H new ATOM 0 HD1 TYR A 1 3.626 -7.624 3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.094 -8.978 5.345 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.798 -9.601 1.703 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.259 -10.949 3.762 1.00 0.00 H new ATOM 0 HH TYR A 1 6.404 -11.956 2.065 1.00 0.00 H new ATOM 23 N CYS A 2 2.536 -5.538 5.024 1.00 0.00 N ATOM 24 CA CYS A 2 1.395 -5.187 4.196 1.00 0.00 C ATOM 25 C CYS A 2 1.907 -4.422 2.973 1.00 0.00 C ATOM 26 O CYS A 2 2.853 -3.643 3.074 1.00 0.00 O ATOM 27 CB CYS A 2 0.355 -4.381 4.977 1.00 0.00 C ATOM 28 SG CYS A 2 -0.354 -5.244 6.428 1.00 0.00 S ATOM 0 H CYS A 2 3.122 -4.750 5.299 1.00 0.00 H new ATOM 0 HA CYS A 2 0.886 -6.094 3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.814 -3.451 5.313 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.456 -4.110 4.301 1.00 0.00 H new ATOM 33 N LYS A 3 1.260 -4.672 1.843 1.00 0.00 N ATOM 34 CA LYS A 3 1.638 -4.019 0.603 1.00 0.00 C ATOM 35 C LYS A 3 0.799 -2.752 0.422 1.00 0.00 C ATOM 36 O LYS A 3 -0.347 -2.693 0.866 1.00 0.00 O ATOM 37 CB LYS A 3 1.537 -4.996 -0.569 1.00 0.00 C ATOM 38 CG LYS A 3 2.919 -5.517 -0.971 1.00 0.00 C ATOM 39 CD LYS A 3 2.882 -7.025 -1.230 1.00 0.00 C ATOM 40 CE LYS A 3 2.161 -7.337 -2.543 1.00 0.00 C ATOM 41 NZ LYS A 3 1.541 -8.680 -2.484 1.00 0.00 N ATOM 0 H LYS A 3 0.476 -5.319 1.762 1.00 0.00 H new ATOM 0 HA LYS A 3 2.682 -3.708 0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.895 -5.833 -0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.070 -4.501 -1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.261 -4.999 -1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.638 -5.297 -0.182 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.899 -7.417 -1.267 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.377 -7.527 -0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.396 -6.584 -2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.866 -7.291 -3.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.055 -8.878 -3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.278 -9.396 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.853 -8.711 -1.704 1.00 0.00 H new ATOM 54 N PHE A 4 1.402 -1.768 -0.227 1.00 0.00 N ATOM 55 CA PHE A 4 0.726 -0.506 -0.471 1.00 0.00 C ATOM 56 C PHE A 4 1.260 0.168 -1.736 1.00 0.00 C ATOM 57 O PHE A 4 2.290 -0.240 -2.273 1.00 0.00 O ATOM 58 CB PHE A 4 1.011 0.395 0.732 1.00 0.00 C ATOM 59 CG PHE A 4 2.474 0.389 1.179 1.00 0.00 C ATOM 60 CD1 PHE A 4 3.447 0.816 0.331 1.00 0.00 C ATOM 61 CD2 PHE A 4 2.800 -0.042 2.428 1.00 0.00 C ATOM 62 CE1 PHE A 4 4.805 0.812 0.747 1.00 0.00 C ATOM 63 CE2 PHE A 4 4.158 -0.046 2.844 1.00 0.00 C ATOM 64 CZ PHE A 4 5.131 0.381 1.995 1.00 0.00 C ATOM 0 H PHE A 4 2.353 -1.819 -0.592 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.342 -0.677 -0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.721 1.416 0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.385 0.079 1.567 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.187 1.159 -0.660 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.027 -0.381 3.102 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.578 1.151 0.073 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.418 -0.388 3.835 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.163 0.378 2.312 1.00 0.00 H new ATOM 74 N GLU A 5 0.537 1.188 -2.176 1.00 0.00 N ATOM 75 CA GLU A 5 0.924 1.922 -3.368 1.00 0.00 C ATOM 76 C GLU A 5 1.086 3.409 -3.047 1.00 0.00 C ATOM 77 O GLU A 5 0.978 4.254 -3.934 1.00 0.00 O ATOM 78 CB GLU A 5 -0.101 1.700 -4.515 1.00 0.00 C ATOM 79 CG GLU A 5 0.371 0.854 -5.744 1.00 0.00 C ATOM 80 CD GLU A 5 0.544 -0.656 -5.563 1.00 0.00 C ATOM 81 OE1 GLU A 5 0.877 -1.402 -6.475 1.00 0.00 O ATOM 0 H GLU A 5 -0.315 1.523 -1.727 1.00 0.00 H new ATOM 0 HA GLU A 5 1.886 1.542 -3.711 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.982 1.218 -4.092 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.417 2.678 -4.879 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.345 1.012 -6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.325 1.260 -6.080 1.00 0.00 H new HETATM 88 N DTR A 6 1.342 3.683 -1.776 1.00 0.00 N HETATM 89 CA DTR A 6 1.517 5.054 -1.327 1.00 0.00 C HETATM 90 CB DTR A 6 2.575 5.012 -0.221 1.00 0.00 C HETATM 91 CG DTR A 6 3.597 6.147 -0.295 1.00 0.00 C HETATM 92 CD1 DTR A 6 4.017 6.944 0.696 1.00 0.00 C HETATM 93 NE1 DTR A 6 4.951 7.858 0.250 1.00 0.00 N HETATM 94 CE2 DTR A 6 5.138 7.631 -1.108 1.00 0.00 C HETATM 95 CZ2 DTR A 6 5.978 8.292 -2.013 1.00 0.00 C HETATM 96 CH2 DTR A 6 5.952 7.834 -3.336 1.00 0.00 C HETATM 97 CZ3 DTR A 6 5.118 6.777 -3.681 1.00 0.00 C HETATM 98 CE3 DTR A 6 4.273 6.105 -2.790 1.00 0.00 C HETATM 99 CD2 DTR A 6 4.316 6.582 -1.469 1.00 0.00 C HETATM 100 C DTR A 6 0.161 5.568 -0.840 1.00 0.00 C HETATM 101 O DTR A 6 -0.164 5.452 0.339 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.122 6.448 -4.720 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.618 9.119 -1.704 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.582 8.304 -4.091 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.633 5.278 -3.096 1.00 0.00 H new HETATM 0 HE1 DTR A 6 5.418 8.569 0.814 1.00 0.00 H new HETATM 0 HD1 DTR A 6 3.666 6.879 1.726 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.076 5.049 0.747 1.00 0.00 H new HETATM 0 HB2 DTR A 6 3.101 4.059 -0.272 1.00 0.00 H new HETATM 0 HA DTR A 6 1.855 5.733 -2.110 1.00 0.00 H new HETATM 0 H DTR A 6 1.885 2.933 -1.349 1.00 0.00 H new HETATM 112 N IAM A 7 -0.592 6.129 -1.777 1.00 0.00 N HETATM 113 CA IAM A 7 -1.905 6.665 -1.458 1.00 0.00 C HETATM 114 CB IAM A 7 -1.893 8.142 -1.852 1.00 0.00 C HETATM 115 CG IAM A 7 -1.656 9.096 -0.679 1.00 0.00 C HETATM 116 CD1 IAM A 7 -0.547 9.884 -0.659 1.00 0.00 C HETATM 117 CE1 IAM A 7 -0.326 10.771 0.429 1.00 0.00 C HETATM 118 CZ IAM A 7 -1.221 10.829 1.451 1.00 0.00 C HETATM 119 CE2 IAM A 7 -2.331 10.042 1.431 1.00 0.00 C HETATM 120 CD2 IAM A 7 -2.551 9.157 0.341 1.00 0.00 C HETATM 121 CT IAM A 7 -0.982 11.791 2.628 1.00 0.00 C HETATM 122 NH IAM A 7 0.296 11.449 3.288 1.00 0.00 N HETATM 123 CI IAM A 7 1.232 12.524 3.689 1.00 0.00 C HETATM 124 CK1 IAM A 7 0.610 13.344 4.835 1.00 0.00 C HETATM 125 CK2 IAM A 7 1.503 13.443 2.486 1.00 0.00 C HETATM 126 C IAM A 7 -2.998 5.945 -2.252 1.00 0.00 C HETATM 127 O IAM A 7 -4.086 6.484 -2.447 1.00 0.00 O HETATM 0 HK23 IAM A 7 1.943 12.862 1.676 1.00 0.00 H new HETATM 0 HK22 IAM A 7 0.566 13.885 2.147 1.00 0.00 H new HETATM 0 HK21 IAM A 7 2.192 14.235 2.781 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -0.328 13.786 4.499 1.00 0.00 H new HETATM 0 HK12 IAM A 7 0.419 12.692 5.687 1.00 0.00 H new HETATM 0 HK11 IAM A 7 1.298 14.136 5.131 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -0.956 12.821 2.271 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -1.803 11.722 3.342 1.00 0.00 H new HETATM 0 HI IAM A 7 2.170 12.083 4.026 1.00 0.00 H new HETATM 0 HH IAM A 7 0.533 10.473 3.467 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -3.050 10.090 2.249 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.561 11.405 0.444 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -3.440 8.526 0.323 1.00 0.00 H new HETATM 0 HD1 IAM A 7 0.172 9.835 -1.477 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -1.116 8.302 -2.600 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.844 8.390 -2.322 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.115 6.530 -0.397 1.00 0.00 H new ATOM 146 N THR A 8 -2.669 4.738 -2.690 1.00 0.00 N ATOM 147 CA THR A 8 -3.608 3.942 -3.460 1.00 0.00 C ATOM 148 C THR A 8 -3.707 2.529 -2.880 1.00 0.00 C ATOM 149 O THR A 8 -4.337 1.654 -3.473 1.00 0.00 O ATOM 150 CB THR A 8 -3.162 3.966 -4.924 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.457 5.293 -5.354 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.034 3.083 -5.817 1.00 0.00 C ATOM 0 H THR A 8 -1.766 4.293 -2.526 1.00 0.00 H new ATOM 0 HA THR A 8 -4.615 4.356 -3.406 1.00 0.00 H new ATOM 0 HB THR A 8 -2.125 3.638 -4.993 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.198 5.398 -6.293 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.674 3.137 -6.844 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.984 2.051 -5.468 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.066 3.431 -5.776 1.00 0.00 H new ATOM 160 N PHE A 9 -3.078 2.351 -1.729 1.00 0.00 N ATOM 161 CA PHE A 9 -3.088 1.059 -1.062 1.00 0.00 C ATOM 162 C PHE A 9 -4.436 0.360 -1.241 1.00 0.00 C ATOM 163 O PHE A 9 -5.463 1.016 -1.410 1.00 0.00 O ATOM 164 CB PHE A 9 -2.858 1.324 0.426 1.00 0.00 C ATOM 165 CG PHE A 9 -3.396 0.224 1.345 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.604 -0.831 1.677 1.00 0.00 C ATOM 167 CD2 PHE A 9 -4.665 0.302 1.828 1.00 0.00 C ATOM 168 CE1 PHE A 9 -3.104 -1.853 2.528 1.00 0.00 C ATOM 169 CE2 PHE A 9 -5.164 -0.717 2.680 1.00 0.00 C ATOM 170 CZ PHE A 9 -4.373 -1.775 3.012 1.00 0.00 C ATOM 0 H PHE A 9 -2.558 3.079 -1.240 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.317 0.415 -1.485 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.789 1.440 0.603 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.330 2.270 0.693 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.596 -0.892 1.294 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.293 1.140 1.563 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.477 -2.692 2.791 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.171 -0.654 3.065 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.753 -2.552 3.659 1.00 0.00 H new HETATM 180 N 193 A 10 -4.392 -0.963 -1.200 1.00 0.00 N HETATM 181 CA 193 A 10 -5.595 -1.759 -1.356 1.00 0.00 C HETATM 182 CB 193 A 10 -6.200 -1.551 -2.747 1.00 0.00 C HETATM 183 CG 193 A 10 -5.330 -2.201 -3.825 1.00 0.00 C HETATM 184 ND 193 A 10 -3.844 -2.038 -3.503 1.00 0.00 N HETATM 185 CE 193 A 10 -3.078 -3.137 -4.130 1.00 0.00 C HETATM 186 OE 193 A 10 -3.664 -3.998 -4.786 1.00 0.00 O HETATM 187 CZ 193 A 10 -1.550 -3.205 -3.961 1.00 0.00 C HETATM 188 CT 193 A 10 -1.005 -4.437 -4.707 1.00 0.00 C HETATM 189 NH 193 A 10 0.463 -4.501 -4.547 1.00 0.00 N HETATM 190 C 193 A 10 -5.278 -3.246 -1.180 1.00 0.00 C HETATM 191 O 193 A 10 -5.834 -4.091 -1.879 1.00 0.00 O HETATM 0 HZ2 193 A 10 -1.293 -3.264 -2.903 1.00 0.00 H new HETATM 0 HZ1 193 A 10 -1.090 -2.297 -4.351 1.00 0.00 H new HETATM 0 HT2 193 A 10 -1.264 -4.379 -5.764 1.00 0.00 H new HETATM 0 HT1 193 A 10 -1.464 -5.345 -4.316 1.00 0.00 H new HETATM 0 HH2 193 A 10 0.991 -5.259 -4.980 1.00 0.00 H new HETATM 0 HH 193 A 10 0.948 -3.787 -4.004 1.00 0.00 H new HETATM 0 HG2 193 A 10 -5.547 -1.750 -4.793 1.00 0.00 H new HETATM 0 HG1 193 A 10 -5.574 -3.260 -3.904 1.00 0.00 H new HETATM 0 HD 193 A 10 -3.443 -1.287 -2.942 1.00 0.00 H new HETATM 0 HB2 193 A 10 -6.299 -0.484 -2.949 1.00 0.00 H new HETATM 0 HB1 193 A 10 -7.203 -1.976 -2.779 1.00 0.00 H new HETATM 0 HA 193 A 10 -6.307 -1.440 -0.594 1.00 0.00 H new ATOM 204 N SER A 11 -4.383 -3.520 -0.242 1.00 0.00 N ATOM 205 CA SER A 11 -3.984 -4.888 0.035 1.00 0.00 C ATOM 206 C SER A 11 -3.907 -5.116 1.546 1.00 0.00 C ATOM 207 O SER A 11 -4.294 -4.248 2.329 1.00 0.00 O ATOM 208 CB SER A 11 -2.637 -5.211 -0.659 1.00 0.00 C ATOM 209 OG SER A 11 -1.502 -4.763 0.092 1.00 0.00 O ATOM 0 H SER A 11 -3.923 -2.817 0.336 1.00 0.00 H new ATOM 0 HA SER A 11 -4.733 -5.568 -0.370 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.562 -6.287 -0.813 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.621 -4.746 -1.645 1.00 0.00 H new ATOM 0 HG SER A 11 -1.538 -3.788 0.189 1.00 0.00 H new ATOM 215 N CYS A 12 -3.405 -6.286 1.912 1.00 0.00 N ATOM 216 CA CYS A 12 -3.271 -6.639 3.316 1.00 0.00 C ATOM 217 C CYS A 12 -4.655 -6.561 3.963 1.00 0.00 C ATOM 218 O CYS A 12 -5.459 -5.555 3.672 1.00 0.00 O ATOM 219 CB CYS A 12 -2.255 -5.745 4.029 1.00 0.00 C ATOM 220 SG CYS A 12 -2.087 -6.056 5.824 1.00 0.00 S ATOM 0 H CYS A 12 -3.086 -7.003 1.260 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.886 -7.655 3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.281 -5.879 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.541 -4.704 3.880 1.00 0.00 H new TER 225 CYS A 12