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+ -161:sc= 0.497 (180deg=0.226) 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 -35:sc= 0.477 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.972 -9.593 5.946 1.00 0.00 N ATOM 2 CA TYR A 1 2.424 -8.990 4.704 1.00 0.00 C ATOM 3 C TYR A 1 1.399 -7.980 4.181 1.00 0.00 C ATOM 4 O TYR A 1 0.206 -8.268 4.132 1.00 0.00 O ATOM 5 CB TYR A 1 2.548 -10.137 3.699 1.00 0.00 C ATOM 6 CG TYR A 1 1.209 -10.640 3.158 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.480 -11.568 3.873 1.00 0.00 C ATOM 8 CD2 TYR A 1 0.729 -10.166 1.954 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.781 -12.042 3.363 1.00 0.00 C ATOM 10 CE2 TYR A 1 -0.532 -10.638 1.443 1.00 0.00 C ATOM 11 CZ TYR A 1 -1.224 -11.554 2.173 1.00 0.00 C ATOM 12 OH TYR A 1 -2.415 -12.000 1.692 1.00 0.00 O ATOM 0 H1 TYR A 1 2.783 -10.013 6.444 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.536 -8.865 6.547 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.273 -10.334 5.738 1.00 0.00 H new ATOM 0 HA TYR A 1 3.365 -8.461 4.854 1.00 0.00 H new ATOM 0 HB2 TYR A 1 3.165 -9.808 2.863 1.00 0.00 H new ATOM 0 HB3 TYR A 1 3.071 -10.967 4.174 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.855 -11.939 4.815 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.300 -9.440 1.394 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.361 -12.768 3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -0.919 -10.274 0.503 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.605 -11.565 0.835 1.00 0.00 H new ATOM 23 N CYS A 2 1.906 -6.814 3.802 1.00 0.00 N ATOM 24 CA CYS A 2 1.052 -5.761 3.284 1.00 0.00 C ATOM 25 C CYS A 2 1.711 -5.179 2.031 1.00 0.00 C ATOM 26 O CYS A 2 2.921 -5.305 1.846 1.00 0.00 O ATOM 27 CB CYS A 2 0.780 -4.685 4.338 1.00 0.00 C ATOM 28 SG CYS A 2 -0.012 -5.295 5.871 1.00 0.00 S ATOM 0 H CYS A 2 2.897 -6.577 3.844 1.00 0.00 H new ATOM 0 HA CYS A 2 0.078 -6.175 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.723 -4.205 4.599 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.144 -3.918 3.898 1.00 0.00 H new ATOM 33 N LYS A 3 0.886 -4.555 1.203 1.00 0.00 N ATOM 34 CA LYS A 3 1.373 -3.956 -0.027 1.00 0.00 C ATOM 35 C LYS A 3 0.929 -2.493 -0.087 1.00 0.00 C ATOM 36 O LYS A 3 -0.265 -2.205 -0.173 1.00 0.00 O ATOM 37 CB LYS A 3 0.934 -4.781 -1.238 1.00 0.00 C ATOM 38 CG LYS A 3 2.039 -4.841 -2.293 1.00 0.00 C ATOM 39 CD LYS A 3 2.176 -6.252 -2.866 1.00 0.00 C ATOM 40 CE LYS A 3 1.045 -6.555 -3.852 1.00 0.00 C ATOM 41 NZ LYS A 3 1.491 -7.541 -4.862 1.00 0.00 N ATOM 0 H LYS A 3 -0.116 -4.452 1.360 1.00 0.00 H new ATOM 0 HA LYS A 3 2.463 -3.961 -0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.676 -5.791 -0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.035 -4.344 -1.673 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.818 -4.139 -3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.986 -4.531 -1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.138 -6.353 -3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.162 -6.981 -2.055 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.179 -6.942 -3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.729 -5.636 -4.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.713 -7.736 -5.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.303 -7.158 -5.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.771 -8.423 -4.387 1.00 0.00 H new ATOM 54 N PHE A 4 1.912 -1.606 -0.037 1.00 0.00 N ATOM 55 CA PHE A 4 1.637 -0.179 -0.084 1.00 0.00 C ATOM 56 C PHE A 4 1.942 0.391 -1.470 1.00 0.00 C ATOM 57 O PHE A 4 2.852 -0.077 -2.153 1.00 0.00 O ATOM 58 CB PHE A 4 2.555 0.486 0.942 1.00 0.00 C ATOM 59 CG PHE A 4 2.902 -0.404 2.138 1.00 0.00 C ATOM 60 CD1 PHE A 4 2.068 -0.455 3.210 1.00 0.00 C ATOM 61 CD2 PHE A 4 4.044 -1.144 2.127 1.00 0.00 C ATOM 62 CE1 PHE A 4 2.389 -1.281 4.322 1.00 0.00 C ATOM 63 CE2 PHE A 4 4.365 -1.970 3.236 1.00 0.00 C ATOM 64 CZ PHE A 4 3.531 -2.021 4.309 1.00 0.00 C ATOM 0 H PHE A 4 2.900 -1.848 0.036 1.00 0.00 H new ATOM 0 HA PHE A 4 0.585 0.006 0.132 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.478 0.787 0.447 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.077 1.396 1.306 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.161 0.132 3.217 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.706 -1.103 1.275 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.728 -1.321 5.175 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.271 -2.558 3.228 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.775 -2.650 5.152 1.00 0.00 H new ATOM 74 N GLU A 5 1.163 1.395 -1.846 1.00 0.00 N ATOM 75 CA GLU A 5 1.338 2.035 -3.138 1.00 0.00 C ATOM 76 C GLU A 5 1.050 3.535 -3.032 1.00 0.00 C ATOM 77 O GLU A 5 0.602 4.155 -3.994 1.00 0.00 O ATOM 78 CB GLU A 5 0.440 1.363 -4.214 1.00 0.00 C ATOM 79 CG GLU A 5 1.133 0.894 -5.537 1.00 0.00 C ATOM 80 CD GLU A 5 0.382 1.080 -6.857 1.00 0.00 C ATOM 81 OE1 GLU A 5 0.856 0.774 -7.943 1.00 0.00 O ATOM 0 H GLU A 5 0.409 1.781 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 5 2.375 1.910 -3.450 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.040 0.496 -3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.352 2.064 -4.478 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.084 1.421 -5.619 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.364 -0.166 -5.433 1.00 0.00 H new HETATM 88 N DTR A 6 1.322 4.074 -1.851 1.00 0.00 N HETATM 89 CA DTR A 6 1.099 5.488 -1.606 1.00 0.00 C HETATM 90 CB DTR A 6 2.228 5.948 -0.682 1.00 0.00 C HETATM 91 CG DTR A 6 3.611 5.439 -1.087 1.00 0.00 C HETATM 92 CD1 DTR A 6 4.503 4.782 -0.332 1.00 0.00 C HETATM 93 NE1 DTR A 6 5.647 4.480 -1.044 1.00 0.00 N HETATM 94 CE2 DTR A 6 5.474 4.974 -2.333 1.00 0.00 C HETATM 95 CZ2 DTR A 6 6.345 4.921 -3.429 1.00 0.00 C HETATM 96 CH2 DTR A 6 5.891 5.511 -4.614 1.00 0.00 C HETATM 97 CZ3 DTR A 6 4.635 6.105 -4.650 1.00 0.00 C HETATM 98 CE3 DTR A 6 3.752 6.167 -3.564 1.00 0.00 C HETATM 99 CD2 DTR A 6 4.229 5.567 -2.385 1.00 0.00 C HETATM 100 C DTR A 6 -0.290 5.646 -0.982 1.00 0.00 C HETATM 101 O DTR A 6 -0.544 5.142 0.111 1.00 0.00 O HETATM 0 HZ3 DTR A 6 4.314 6.554 -5.590 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 7.324 4.446 -3.362 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.519 5.505 -5.505 1.00 0.00 H new HETATM 0 HE3 DTR A 6 2.773 6.642 -3.628 1.00 0.00 H new HETATM 0 HE1 DTR A 6 6.467 3.986 -0.691 1.00 0.00 H new HETATM 0 HD1 DTR A 6 4.345 4.519 0.714 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.245 7.038 -0.661 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.012 5.613 0.333 1.00 0.00 H new HETATM 0 HA DTR A 6 1.116 6.098 -2.509 1.00 0.00 H new HETATM 0 H DTR A 6 2.119 3.602 -1.425 1.00 0.00 H new HETATM 112 N IAM A 7 -1.152 6.347 -1.704 1.00 0.00 N HETATM 113 CA IAM A 7 -2.508 6.577 -1.234 1.00 0.00 C HETATM 114 CB IAM A 7 -2.868 8.018 -1.603 1.00 0.00 C HETATM 115 CG IAM A 7 -1.692 8.993 -1.524 1.00 0.00 C HETATM 116 CD1 IAM A 7 -1.298 9.671 -2.637 1.00 0.00 C HETATM 117 CE1 IAM A 7 -0.205 10.577 -2.565 1.00 0.00 C HETATM 118 CZ IAM A 7 0.447 10.764 -1.386 1.00 0.00 C HETATM 119 CE2 IAM A 7 0.052 10.086 -0.275 1.00 0.00 C HETATM 120 CD2 IAM A 7 -1.041 9.180 -0.346 1.00 0.00 C HETATM 121 CT IAM A 7 1.629 11.746 -1.309 1.00 0.00 C HETATM 122 NH IAM A 7 2.897 10.986 -1.292 1.00 0.00 N HETATM 123 CI IAM A 7 3.410 10.374 -2.538 1.00 0.00 C HETATM 124 CK1 IAM A 7 4.938 10.209 -2.438 1.00 0.00 C HETATM 125 CK2 IAM A 7 3.067 11.279 -3.734 1.00 0.00 C HETATM 126 C IAM A 7 -3.494 5.627 -1.918 1.00 0.00 C HETATM 127 O IAM A 7 -4.706 5.777 -1.774 1.00 0.00 O HETATM 0 HK23 IAM A 7 1.985 11.394 -3.805 1.00 0.00 H new HETATM 0 HK22 IAM A 7 3.527 12.257 -3.594 1.00 0.00 H new HETATM 0 HK21 IAM A 7 3.445 10.828 -4.652 1.00 0.00 H new HETATM 0 HK13 IAM A 7 5.401 11.186 -2.296 1.00 0.00 H new HETATM 0 HK12 IAM A 7 5.180 9.566 -1.592 1.00 0.00 H new HETATM 0 HK11 IAM A 7 5.316 9.758 -3.356 1.00 0.00 H new HETATM 0 HT2 IAM A 7 1.610 12.424 -2.163 1.00 0.00 H new HETATM 0 HT1 IAM A 7 1.548 12.360 -0.412 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.643 7.093 -2.178 1.00 0.00 H new HETATM 0 HI IAM A 7 2.948 9.397 -2.679 1.00 0.00 H new HETATM 0 HH IAM A 7 3.418 10.883 -0.421 1.00 0.00 H new HETATM 0 HE2 IAM A 7 0.574 10.237 0.670 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.111 11.122 -3.455 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -1.357 8.636 0.544 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -1.820 9.519 -3.582 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -3.272 8.033 -2.615 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.660 8.365 -0.939 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.565 6.404 -0.159 1.00 0.00 H new ATOM 146 N THR A 8 -2.936 4.670 -2.646 1.00 0.00 N ATOM 147 CA THR A 8 -3.749 3.696 -3.350 1.00 0.00 C ATOM 148 C THR A 8 -3.507 2.292 -2.791 1.00 0.00 C ATOM 149 O THR A 8 -3.991 1.307 -3.345 1.00 0.00 O ATOM 150 CB THR A 8 -3.442 3.814 -4.845 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.966 5.089 -5.208 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.249 2.825 -5.690 1.00 0.00 C ATOM 0 H THR A 8 -1.930 4.550 -2.763 1.00 0.00 H new ATOM 0 HA THR A 8 -4.811 3.891 -3.204 1.00 0.00 H new ATOM 0 HB THR A 8 -2.378 3.648 -5.010 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.808 5.248 -6.162 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.993 2.951 -6.742 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.016 1.806 -5.380 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.314 3.012 -5.551 1.00 0.00 H new ATOM 160 N PHE A 9 -2.759 2.247 -1.698 1.00 0.00 N ATOM 161 CA PHE A 9 -2.447 0.982 -1.057 1.00 0.00 C ATOM 162 C PHE A 9 -3.631 0.018 -1.142 1.00 0.00 C ATOM 163 O PHE A 9 -4.777 0.417 -0.939 1.00 0.00 O ATOM 164 CB PHE A 9 -2.155 1.286 0.414 1.00 0.00 C ATOM 165 CG PHE A 9 -2.586 0.177 1.376 1.00 0.00 C ATOM 166 CD1 PHE A 9 -3.901 0.018 1.682 1.00 0.00 C ATOM 167 CD2 PHE A 9 -1.654 -0.647 1.924 1.00 0.00 C ATOM 168 CE1 PHE A 9 -4.301 -1.011 2.576 1.00 0.00 C ATOM 169 CE2 PHE A 9 -2.053 -1.675 2.817 1.00 0.00 C ATOM 170 CZ PHE A 9 -3.369 -1.835 3.124 1.00 0.00 C ATOM 0 H PHE A 9 -2.360 3.067 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.596 0.514 -1.552 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.086 1.461 0.533 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.662 2.210 0.691 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.641 0.673 1.246 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.610 -0.519 1.680 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.345 -1.139 2.820 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.313 -2.330 3.253 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.673 -2.617 3.804 1.00 0.00 H new HETATM 180 N 193 A 10 -3.314 -1.234 -1.439 1.00 0.00 N HETATM 181 CA 193 A 10 -4.338 -2.259 -1.552 1.00 0.00 C HETATM 182 CB 193 A 10 -4.313 -2.890 -2.944 1.00 0.00 C HETATM 183 CG 193 A 10 -4.194 -1.817 -4.030 1.00 0.00 C HETATM 184 ND 193 A 10 -3.110 -2.182 -5.044 1.00 0.00 N HETATM 185 CE 193 A 10 -1.782 -1.836 -4.493 1.00 0.00 C HETATM 186 OE 193 A 10 -1.693 -1.333 -3.372 1.00 0.00 O HETATM 187 CZ 193 A 10 -0.511 -2.107 -5.318 1.00 0.00 C HETATM 188 CT 193 A 10 0.727 -1.660 -4.518 1.00 0.00 C HETATM 189 NH 193 A 10 1.948 -1.921 -5.310 1.00 0.00 N HETATM 190 C 193 A 10 -4.105 -3.359 -0.513 1.00 0.00 C HETATM 191 O 193 A 10 -3.156 -3.292 0.264 1.00 0.00 O HETATM 0 HZ2 193 A 10 -0.558 -1.570 -6.265 1.00 0.00 H new HETATM 0 HZ1 193 A 10 -0.439 -3.168 -5.557 1.00 0.00 H new HETATM 0 HT2 193 A 10 0.774 -2.197 -3.570 1.00 0.00 H new HETATM 0 HT1 193 A 10 0.655 -0.599 -4.280 1.00 0.00 H new HETATM 0 HH2 193 A 10 2.864 -1.684 -4.929 1.00 0.00 H new HETATM 0 HH 193 A 10 1.875 -2.338 -6.238 1.00 0.00 H new HETATM 0 HG2 193 A 10 -3.960 -0.856 -3.572 1.00 0.00 H new HETATM 0 HG1 193 A 10 -5.151 -1.703 -4.540 1.00 0.00 H new HETATM 0 HD 193 A 10 -3.277 -2.600 -5.959 1.00 0.00 H new HETATM 0 HB2 193 A 10 -5.222 -3.472 -3.100 1.00 0.00 H new HETATM 0 HB1 193 A 10 -3.475 -3.583 -3.018 1.00 0.00 H new HETATM 0 HA 193 A 10 -5.306 -1.787 -1.381 1.00 0.00 H new ATOM 204 N SER A 11 -4.990 -4.345 -0.536 1.00 0.00 N ATOM 205 CA SER A 11 -4.893 -5.458 0.394 1.00 0.00 C ATOM 206 C SER A 11 -4.561 -4.942 1.795 1.00 0.00 C ATOM 207 O SER A 11 -4.670 -3.746 2.062 1.00 0.00 O ATOM 208 CB SER A 11 -3.842 -6.483 -0.099 1.00 0.00 C ATOM 209 OG SER A 11 -2.502 -6.116 0.244 1.00 0.00 O ATOM 0 H SER A 11 -5.777 -4.397 -1.183 1.00 0.00 H new ATOM 0 HA SER A 11 -5.854 -5.970 0.443 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.066 -7.460 0.329 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.920 -6.583 -1.182 1.00 0.00 H new ATOM 0 HG SER A 11 -2.411 -5.141 0.209 1.00 0.00 H new ATOM 215 N CYS A 12 -4.163 -5.868 2.654 1.00 0.00 N ATOM 216 CA CYS A 12 -3.814 -5.522 4.022 1.00 0.00 C ATOM 217 C CYS A 12 -4.880 -4.565 4.561 1.00 0.00 C ATOM 218 O CYS A 12 -4.826 -3.282 4.249 1.00 0.00 O ATOM 219 CB CYS A 12 -2.408 -4.923 4.112 1.00 0.00 C ATOM 220 SG CYS A 12 -1.908 -4.390 5.790 1.00 0.00 S ATOM 0 H CYS A 12 -4.074 -6.859 2.429 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.793 -6.423 4.635 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.690 -5.660 3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.350 -4.066 3.441 1.00 0.00 H new TER 225 CYS A 12