USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, 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 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+ -120:sc= -0.356 (180deg=-0.974!) 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 -82:sc= -1.62 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.681 -6.437 2.590 1.00 0.00 N ATOM 2 CA TYR A 1 6.504 -5.610 2.393 1.00 0.00 C ATOM 3 C TYR A 1 5.334 -6.439 1.858 1.00 0.00 C ATOM 4 O TYR A 1 5.422 -7.663 1.780 1.00 0.00 O ATOM 5 CB TYR A 1 6.893 -4.564 1.347 1.00 0.00 C ATOM 6 CG TYR A 1 7.671 -3.374 1.915 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.842 -3.585 2.613 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.200 -2.091 1.731 1.00 0.00 C ATOM 9 CE1 TYR A 1 9.574 -2.467 3.148 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.930 -0.972 2.266 1.00 0.00 C ATOM 11 CZ TYR A 1 9.082 -1.215 2.948 1.00 0.00 C ATOM 12 OH TYR A 1 9.773 -0.157 3.454 1.00 0.00 O ATOM 0 H1 TYR A 1 7.963 -6.407 3.591 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.465 -7.418 2.321 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.459 -6.080 2.000 1.00 0.00 H new ATOM 0 HA TYR A 1 6.189 -5.161 3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.495 -5.043 0.575 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.989 -4.196 0.863 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.210 -4.590 2.758 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.283 -1.926 1.185 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.492 -2.619 3.695 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.572 0.038 2.129 1.00 0.00 H new ATOM 0 HH TYR A 1 9.305 0.675 3.234 1.00 0.00 H new ATOM 21 N CYS A 2 4.267 -5.737 1.502 1.00 0.00 N ATOM 22 CA CYS A 2 3.083 -6.394 0.977 1.00 0.00 C ATOM 23 C CYS A 2 2.491 -5.508 -0.122 1.00 0.00 C ATOM 24 O CYS A 2 2.629 -5.809 -1.307 1.00 0.00 O ATOM 25 CB CYS A 2 2.065 -6.692 2.079 1.00 0.00 C ATOM 26 SG CYS A 2 1.252 -8.326 1.950 1.00 0.00 S ATOM 0 H CYS A 2 4.199 -4.721 1.567 1.00 0.00 H new ATOM 0 HA CYS A 2 3.357 -7.361 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.566 -6.626 3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.298 -5.918 2.065 1.00 0.00 H new ATOM 30 N LYS A 3 1.846 -4.435 0.311 1.00 0.00 N ATOM 31 CA LYS A 3 1.233 -3.505 -0.621 1.00 0.00 C ATOM 32 C LYS A 3 0.668 -2.312 0.154 1.00 0.00 C ATOM 33 O LYS A 3 -0.481 -1.923 -0.052 1.00 0.00 O ATOM 34 CB LYS A 3 0.199 -4.219 -1.491 1.00 0.00 C ATOM 35 CG LYS A 3 0.163 -3.626 -2.900 1.00 0.00 C ATOM 36 CD LYS A 3 1.045 -4.431 -3.856 1.00 0.00 C ATOM 37 CE LYS A 3 1.425 -3.600 -5.084 1.00 0.00 C ATOM 38 NZ LYS A 3 2.351 -4.358 -5.955 1.00 0.00 N ATOM 0 H LYS A 3 1.735 -4.189 1.295 1.00 0.00 H new ATOM 0 HA LYS A 3 1.978 -3.113 -1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.436 -5.281 -1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.786 -4.136 -1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.863 -3.615 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.502 -2.590 -2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.948 -4.754 -3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.518 -5.332 -4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.528 -3.333 -5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.893 -2.668 -4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.599 -3.781 -6.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.214 -4.591 -5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.891 -5.236 -6.270 1.00 0.00 H new ATOM 47 N PHE A 4 1.500 -1.766 1.028 1.00 0.00 N ATOM 48 CA PHE A 4 1.096 -0.628 1.835 1.00 0.00 C ATOM 49 C PHE A 4 0.376 0.420 0.983 1.00 0.00 C ATOM 50 O PHE A 4 -0.528 1.102 1.466 1.00 0.00 O ATOM 51 CB PHE A 4 2.374 -0.009 2.406 1.00 0.00 C ATOM 52 CG PHE A 4 2.733 -0.505 3.809 1.00 0.00 C ATOM 53 CD1 PHE A 4 2.576 -1.817 4.126 1.00 0.00 C ATOM 54 CD2 PHE A 4 3.205 0.369 4.738 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.908 -2.277 5.429 1.00 0.00 C ATOM 56 CE2 PHE A 4 3.537 -0.090 6.041 1.00 0.00 C ATOM 57 CZ PHE A 4 3.382 -1.402 6.359 1.00 0.00 C ATOM 0 H PHE A 4 2.452 -2.091 1.195 1.00 0.00 H new ATOM 0 HA PHE A 4 0.413 -0.953 2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.203 -0.226 1.732 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.260 1.075 2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.199 -2.510 3.388 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.327 1.412 4.485 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.785 -3.320 5.682 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.913 0.604 6.779 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.635 -1.751 7.349 1.00 0.00 H new ATOM 66 N GLU A 5 0.800 0.513 -0.268 1.00 0.00 N ATOM 67 CA GLU A 5 0.204 1.464 -1.191 1.00 0.00 C ATOM 68 C GLU A 5 0.703 2.879 -0.891 1.00 0.00 C ATOM 69 O GLU A 5 1.524 3.073 0.005 1.00 0.00 O ATOM 70 CB GLU A 5 -1.324 1.400 -1.137 1.00 0.00 C ATOM 71 CG GLU A 5 -1.906 1.004 -2.496 1.00 0.00 C ATOM 72 CD GLU A 5 -2.408 2.235 -3.255 1.00 0.00 C ATOM 73 OE1 GLU A 5 -1.605 2.961 -3.859 1.00 0.00 O ATOM 0 H GLU A 5 1.549 -0.054 -0.665 1.00 0.00 H new ATOM 0 HA GLU A 5 0.510 1.197 -2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.635 0.679 -0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.721 2.369 -0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.146 0.493 -3.087 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.726 0.300 -2.354 1.00 0.00 H new HETATM 80 N DTR A 6 0.188 3.829 -1.656 1.00 0.00 N HETATM 81 CA DTR A 6 0.572 5.220 -1.483 1.00 0.00 C HETATM 82 CB DTR A 6 2.086 5.314 -1.678 1.00 0.00 C HETATM 83 CG DTR A 6 2.578 4.750 -3.013 1.00 0.00 C HETATM 84 CD1 DTR A 6 2.365 3.529 -3.522 1.00 0.00 C HETATM 85 NE1 DTR A 6 2.968 3.382 -4.753 1.00 0.00 N HETATM 86 CE2 DTR A 6 3.605 4.581 -5.051 1.00 0.00 C HETATM 87 CZ2 DTR A 6 4.354 4.934 -6.180 1.00 0.00 C HETATM 88 CH2 DTR A 6 4.881 6.231 -6.196 1.00 0.00 C HETATM 89 CZ3 DTR A 6 4.646 7.083 -5.125 1.00 0.00 C HETATM 90 CE3 DTR A 6 3.901 6.747 -3.989 1.00 0.00 C HETATM 91 CD2 DTR A 6 3.381 5.441 -3.994 1.00 0.00 C HETATM 92 C DTR A 6 0.201 5.638 -0.060 1.00 0.00 C HETATM 93 O DTR A 6 1.066 5.732 0.809 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.072 8.085 -5.173 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 4.518 4.237 -7.002 1.00 0.00 H new HETATM 0 HH2 DTR A 6 5.473 6.571 -7.046 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.737 7.443 -3.166 1.00 0.00 H new HETATM 0 HE1 DTR A 6 2.950 2.547 -5.338 1.00 0.00 H new HETATM 0 HD1 DTR A 6 1.787 2.750 -3.025 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.387 6.359 -1.604 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.580 4.781 -0.866 1.00 0.00 H new HETATM 0 HA DTR A 6 0.067 5.870 -2.198 1.00 0.00 H new HETATM 104 N IAM A 7 -1.088 5.879 0.134 1.00 0.00 N HETATM 105 CA IAM A 7 -1.584 6.288 1.438 1.00 0.00 C HETATM 106 CB IAM A 7 -2.540 7.460 1.207 1.00 0.00 C HETATM 107 CG IAM A 7 -3.533 7.236 0.065 1.00 0.00 C HETATM 108 CD1 IAM A 7 -4.772 6.738 0.329 1.00 0.00 C HETATM 109 CE1 IAM A 7 -5.695 6.531 -0.730 1.00 0.00 C HETATM 110 CZ IAM A 7 -5.339 6.831 -2.008 1.00 0.00 C HETATM 111 CE2 IAM A 7 -4.102 7.330 -2.273 1.00 0.00 C HETATM 112 CD2 IAM A 7 -3.179 7.537 -1.212 1.00 0.00 C HETATM 113 CT IAM A 7 -6.341 6.608 -3.156 1.00 0.00 C HETATM 114 NH IAM A 7 -5.725 5.741 -4.183 1.00 0.00 N HETATM 115 CI IAM A 7 -6.539 5.237 -5.311 1.00 0.00 C HETATM 116 CK1 IAM A 7 -5.738 4.174 -6.087 1.00 0.00 C HETATM 117 CK2 IAM A 7 -6.913 6.392 -6.257 1.00 0.00 C HETATM 118 C IAM A 7 -2.350 5.148 2.114 1.00 0.00 C HETATM 119 O IAM A 7 -2.183 4.908 3.309 1.00 0.00 O HETATM 0 HK23 IAM A 7 -7.488 7.139 -5.710 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -6.005 6.849 -6.650 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -7.512 6.007 -7.082 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -4.820 4.619 -6.472 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -5.489 3.348 -5.421 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -6.337 3.802 -6.918 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -7.252 6.147 -2.774 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -6.627 7.564 -3.595 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -1.399 6.367 -0.706 1.00 0.00 H new HETATM 0 HI IAM A 7 -7.454 4.793 -4.917 1.00 0.00 H new HETATM 0 HH IAM A 7 -4.739 5.490 -4.114 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -3.819 7.571 -3.298 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -6.687 6.132 -0.519 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -2.187 7.937 -1.423 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -5.056 6.498 1.354 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -3.095 7.649 2.126 1.00 0.00 H new HETATM 0 HB IAM A 7 -1.956 8.356 0.997 1.00 0.00 H new HETATM 0 HA IAM A 7 -0.750 6.565 2.083 1.00 0.00 H new ATOM 138 N THR A 8 -3.170 4.476 1.320 1.00 0.00 N ATOM 139 CA THR A 8 -3.962 3.368 1.827 1.00 0.00 C ATOM 140 C THR A 8 -3.057 2.330 2.495 1.00 0.00 C ATOM 141 O THR A 8 -1.885 2.594 2.750 1.00 0.00 O ATOM 142 CB THR A 8 -4.782 2.803 0.665 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.860 2.758 -0.421 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.870 3.769 0.191 1.00 0.00 C ATOM 0 H THR A 8 -3.303 4.677 0.329 1.00 0.00 H new ATOM 0 HA THR A 8 -4.655 3.697 2.602 1.00 0.00 H new ATOM 0 HB THR A 8 -5.240 1.862 0.968 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.801 3.644 -0.837 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.422 3.319 -0.634 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.554 3.978 1.013 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.410 4.699 -0.144 1.00 0.00 H new ATOM 152 N PHE A 9 -3.640 1.169 2.758 1.00 0.00 N ATOM 153 CA PHE A 9 -2.902 0.089 3.392 1.00 0.00 C ATOM 154 C PHE A 9 -3.501 -1.271 3.029 1.00 0.00 C ATOM 155 O PHE A 9 -3.495 -2.193 3.844 1.00 0.00 O ATOM 156 CB PHE A 9 -3.017 0.296 4.903 1.00 0.00 C ATOM 157 CG PHE A 9 -1.674 0.269 5.639 1.00 0.00 C ATOM 158 CD1 PHE A 9 -0.734 1.216 5.373 1.00 0.00 C ATOM 159 CD2 PHE A 9 -1.421 -0.702 6.557 1.00 0.00 C ATOM 160 CE1 PHE A 9 0.511 1.191 6.055 1.00 0.00 C ATOM 161 CE2 PHE A 9 -0.177 -0.727 7.239 1.00 0.00 C ATOM 162 CZ PHE A 9 0.764 0.219 6.974 1.00 0.00 C ATOM 0 H PHE A 9 -4.614 0.953 2.544 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.865 0.100 3.057 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.504 1.252 5.092 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.663 -0.478 5.317 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.935 1.986 4.643 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.167 -1.454 6.767 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.257 1.943 5.845 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.023 -1.497 7.969 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.711 0.199 7.492 1.00 0.00 H new HETATM 171 N HHK A 10 -4.005 -1.353 1.807 1.00 0.00 N HETATM 172 CA HHK A 10 -4.606 -2.585 1.326 1.00 0.00 C HETATM 173 CB HHK A 10 -4.975 -2.460 -0.154 1.00 0.00 C HETATM 174 CG HHK A 10 -6.493 -2.389 -0.337 1.00 0.00 C HETATM 175 CD HHK A 10 -6.975 -0.935 -0.351 1.00 0.00 C HETATM 176 CE HHK A 10 -6.764 -0.303 -1.729 1.00 0.00 C HETATM 177 CZ HHK A 10 -5.640 0.744 -1.656 1.00 0.00 C HETATM 178 CT HHK A 10 -5.353 1.293 -3.065 1.00 0.00 C HETATM 179 NH HHK A 10 -4.508 2.500 -2.961 1.00 0.00 N HETATM 180 C HHK A 10 -3.670 -3.757 1.629 1.00 0.00 C HETATM 181 O HHK A 10 -4.110 -4.797 2.117 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -5.929 1.557 -0.990 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -4.738 0.296 -1.239 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -6.288 1.533 -3.571 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -4.851 0.535 -3.667 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -4.220 2.995 -3.805 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -4.212 2.838 -2.045 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -6.774 -2.878 -1.270 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.986 -2.932 0.469 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -6.509 -1.073 -2.457 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -7.688 0.165 -2.070 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -8.032 -0.895 -0.086 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -6.436 -0.362 0.403 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -4.512 -1.567 -0.574 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -4.578 -3.313 -0.705 1.00 0.00 H new HETATM 0 HA HHK A 10 -5.542 -2.781 1.849 1.00 0.00 H new HETATM 0 H HHK A 10 -3.885 -0.563 1.173 1.00 0.00 H new ATOM 197 N SER A 11 -2.397 -3.549 1.327 1.00 0.00 N ATOM 198 CA SER A 11 -1.396 -4.575 1.562 1.00 0.00 C ATOM 199 C SER A 11 -1.726 -5.826 0.745 1.00 0.00 C ATOM 200 O SER A 11 -2.896 -6.159 0.559 1.00 0.00 O ATOM 201 CB SER A 11 -1.300 -4.922 3.049 1.00 0.00 C ATOM 202 OG SER A 11 -0.212 -4.257 3.684 1.00 0.00 O ATOM 0 H SER A 11 -2.036 -2.685 0.922 1.00 0.00 H new ATOM 0 HA SER A 11 -0.428 -4.187 1.245 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.231 -4.649 3.546 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.182 -6.000 3.163 1.00 0.00 H new ATOM 0 HG SER A 11 -0.186 -4.504 4.632 1.00 0.00 H new ATOM 207 N CYS A 12 -0.675 -6.483 0.277 1.00 0.00 N ATOM 208 CA CYS A 12 -0.839 -7.691 -0.515 1.00 0.00 C ATOM 209 C CYS A 12 -1.535 -8.744 0.351 1.00 0.00 C ATOM 210 O CYS A 12 -1.733 -9.876 -0.084 1.00 0.00 O ATOM 211 CB CYS A 12 0.497 -8.194 -1.063 1.00 0.00 C ATOM 212 SG CYS A 12 1.534 -9.092 0.148 1.00 0.00 S ATOM 0 H CYS A 12 0.293 -6.202 0.431 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.456 -7.475 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.302 -8.851 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.062 -7.343 -1.443 1.00 0.00 H new TER 216 CYS A 12