USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 hydrogens (28 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 PHE C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 PHE 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 Single : A 1 TYR N :NH3+ -169:sc= 1.22 (180deg=0.746) 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= 0.173! USER MOD Single : A 10 LYS NZ :NH3+ 129:sc= -18.5! (180deg=-23.8!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -5.679 -8.250 1.838 1.00 0.00 N ATOM 2 CA TYR A 1 -4.504 -8.378 0.992 1.00 0.00 C ATOM 3 C TYR A 1 -3.470 -7.298 1.323 1.00 0.00 C ATOM 4 O TYR A 1 -3.562 -6.644 2.360 1.00 0.00 O ATOM 5 CB TYR A 1 -4.993 -8.176 -0.444 1.00 0.00 C ATOM 6 CG TYR A 1 -6.412 -7.613 -0.544 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.642 -6.274 -0.301 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.462 -8.443 -0.880 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.978 -5.743 -0.395 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.798 -7.913 -0.974 1.00 0.00 C ATOM 11 CZ TYR A 1 -8.989 -6.590 -0.729 1.00 0.00 C ATOM 12 OH TYR A 1 -10.250 -6.088 -0.819 1.00 0.00 O ATOM 0 H1 TYR A 1 -6.279 -9.093 1.729 1.00 0.00 H new ATOM 0 H2 TYR A 1 -5.384 -8.162 2.831 1.00 0.00 H new ATOM 0 H3 TYR A 1 -6.216 -7.404 1.560 1.00 0.00 H new ATOM 0 HA TYR A 1 -4.029 -9.348 1.139 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.308 -7.502 -0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -4.954 -9.131 -0.968 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.820 -5.624 -0.040 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.282 -9.490 -1.073 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.172 -4.698 -0.205 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.629 -8.552 -1.233 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.871 -6.805 -1.066 1.00 0.00 H new ATOM 24 N CYS A 2 -2.511 -7.148 0.422 1.00 0.00 N ATOM 25 CA CYS A 2 -1.462 -6.160 0.605 1.00 0.00 C ATOM 26 C CYS A 2 -1.984 -4.807 0.118 1.00 0.00 C ATOM 27 O CYS A 2 -2.956 -4.748 -0.636 1.00 0.00 O ATOM 28 CB CYS A 2 -0.172 -6.565 -0.112 1.00 0.00 C ATOM 29 SG CYS A 2 0.329 -8.308 0.133 1.00 0.00 S ATOM 0 H CYS A 2 -2.438 -7.694 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.207 -6.090 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.294 -6.384 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.636 -5.918 0.231 1.00 0.00 H new ATOM 34 N LYS A 3 -1.318 -3.754 0.568 1.00 0.00 N ATOM 35 CA LYS A 3 -1.705 -2.406 0.187 1.00 0.00 C ATOM 36 C LYS A 3 -0.510 -1.467 0.369 1.00 0.00 C ATOM 37 O LYS A 3 0.088 -1.418 1.443 1.00 0.00 O ATOM 38 CB LYS A 3 -2.952 -1.969 0.956 1.00 0.00 C ATOM 39 CG LYS A 3 -2.816 -2.279 2.449 1.00 0.00 C ATOM 40 CD LYS A 3 -3.941 -1.624 3.251 1.00 0.00 C ATOM 41 CE LYS A 3 -4.909 -2.675 3.796 1.00 0.00 C ATOM 42 NZ LYS A 3 -5.724 -2.109 4.894 1.00 0.00 N ATOM 0 H LYS A 3 -0.513 -3.807 1.193 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.981 -2.372 -0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.113 -0.900 0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.828 -2.478 0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.836 -3.358 2.603 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.852 -1.923 2.811 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.518 -1.051 4.076 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.481 -0.920 2.618 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.560 -3.028 2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.351 -3.539 4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.376 -2.836 5.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.099 -1.794 5.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.271 -1.299 4.539 1.00 0.00 H new ATOM 55 N GLU A 4 -0.198 -0.745 -0.697 1.00 0.00 N ATOM 56 CA GLU A 4 0.915 0.189 -0.668 1.00 0.00 C ATOM 57 C GLU A 4 0.402 1.620 -0.488 1.00 0.00 C ATOM 58 O GLU A 4 1.111 2.579 -0.786 1.00 0.00 O ATOM 59 CB GLU A 4 1.779 0.058 -1.954 1.00 0.00 C ATOM 60 CG GLU A 4 1.967 -1.374 -2.550 1.00 0.00 C ATOM 61 CD GLU A 4 3.130 -1.614 -3.515 1.00 0.00 C ATOM 62 OE1 GLU A 4 3.375 -2.709 -4.007 1.00 0.00 O ATOM 0 H GLU A 4 -0.696 -0.788 -1.586 1.00 0.00 H new ATOM 0 HA GLU A 4 1.551 -0.054 0.183 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.334 0.688 -2.724 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.767 0.466 -1.739 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.078 -2.068 -1.717 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.046 -1.642 -3.067 1.00 0.00 H new ATOM 69 N PHE A 5 -0.826 1.715 0.000 1.00 0.00 N ATOM 70 CA PHE A 5 -1.442 3.013 0.226 1.00 0.00 C ATOM 71 C PHE A 5 -1.063 3.998 -0.881 1.00 0.00 C ATOM 72 O PHE A 5 -0.799 3.595 -2.013 1.00 0.00 O ATOM 73 CB PHE A 5 -0.907 3.535 1.561 1.00 0.00 C ATOM 74 CG PHE A 5 -0.897 2.490 2.679 1.00 0.00 C ATOM 75 CD1 PHE A 5 0.033 1.497 2.672 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.819 2.553 3.676 1.00 0.00 C ATOM 77 CE1 PHE A 5 0.044 0.527 3.710 1.00 0.00 C ATOM 78 CE2 PHE A 5 -1.809 1.584 4.714 1.00 0.00 C ATOM 79 CZ PHE A 5 -0.878 0.592 4.708 1.00 0.00 C ATOM 0 H PHE A 5 -1.411 0.916 0.245 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.528 2.914 0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.108 3.905 1.414 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.513 4.384 1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.763 1.446 1.877 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.559 3.340 3.679 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.783 -0.261 3.707 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.540 1.634 5.508 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.871 -0.145 5.497 1.00 0.00 H new HETATM 89 N DTR A 6 -1.051 5.272 -0.518 1.00 0.00 N HETATM 90 CA DTR A 6 -0.710 6.318 -1.466 1.00 0.00 C HETATM 91 CB DTR A 6 -1.622 6.116 -2.678 1.00 0.00 C HETATM 92 CG DTR A 6 -2.405 7.365 -3.083 1.00 0.00 C HETATM 93 CD1 DTR A 6 -3.283 8.064 -2.350 1.00 0.00 C HETATM 94 NE1 DTR A 6 -3.794 9.135 -3.056 1.00 0.00 N HETATM 95 CE2 DTR A 6 -3.206 9.119 -4.316 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -3.393 9.994 -5.392 1.00 0.00 C HETATM 97 CH2 DTR A 6 -2.652 9.723 -6.550 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -1.792 8.633 -6.577 1.00 0.00 C HETATM 99 CE3 DTR A 6 -1.593 7.749 -5.509 1.00 0.00 C HETATM 100 CD2 DTR A 6 -2.347 8.042 -4.358 1.00 0.00 C HETATM 101 C DTR A 6 0.776 6.185 -1.805 1.00 0.00 C HETATM 102 O DTR A 6 1.590 7.001 -1.379 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -1.232 8.453 -7.495 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -4.078 10.840 -5.333 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -2.750 10.365 -7.426 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -0.909 6.902 -5.565 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -4.477 9.813 -2.716 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -3.559 7.818 -1.325 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -1.018 5.789 -3.524 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -2.326 5.313 -2.460 1.00 0.00 H new HETATM 0 HA DTR A 6 -0.861 7.326 -1.079 1.00 0.00 H new HETATM 113 N IAM A 7 1.083 5.146 -2.570 1.00 0.00 N HETATM 114 CA IAM A 7 2.457 4.893 -2.970 1.00 0.00 C HETATM 115 CB IAM A 7 2.758 5.824 -4.146 1.00 0.00 C HETATM 116 CG IAM A 7 2.348 5.260 -5.508 1.00 0.00 C HETATM 117 CD1 IAM A 7 1.583 6.004 -6.352 1.00 0.00 C HETATM 118 CE1 IAM A 7 1.202 5.481 -7.615 1.00 0.00 C HETATM 119 CZ IAM A 7 1.600 4.232 -7.980 1.00 0.00 C HETATM 120 CE2 IAM A 7 2.364 3.487 -7.139 1.00 0.00 C HETATM 121 CD2 IAM A 7 2.745 4.011 -5.874 1.00 0.00 C HETATM 122 CT IAM A 7 1.188 3.664 -9.351 1.00 0.00 C HETATM 123 NH IAM A 7 0.380 2.442 -9.154 1.00 0.00 N HETATM 124 CI IAM A 7 -0.736 2.442 -8.181 1.00 0.00 C HETATM 125 CK1 IAM A 7 -0.335 1.624 -6.939 1.00 0.00 C HETATM 126 CK2 IAM A 7 -1.982 1.815 -8.831 1.00 0.00 C HETATM 127 C IAM A 7 3.427 5.205 -1.829 1.00 0.00 C HETATM 128 O IAM A 7 4.407 5.922 -2.021 1.00 0.00 O HETATM 0 HK23 IAM A 7 -2.265 2.395 -9.709 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -1.760 0.790 -9.129 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -2.804 1.814 -8.116 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -0.112 0.599 -7.235 1.00 0.00 H new HETATM 0 HK12 IAM A 7 0.547 2.069 -6.479 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.156 1.624 -6.223 1.00 0.00 H new HETATM 0 HT2 IAM A 7 0.615 4.406 -9.907 1.00 0.00 H new HETATM 0 HT1 IAM A 7 2.074 3.436 -9.943 1.00 0.00 H new HETATM 0 HI IAM A 7 -0.959 3.466 -7.883 1.00 0.00 H new HETATM 0 HH IAM A 7 0.591 1.599 -9.688 1.00 0.00 H new HETATM 0 HE2 IAM A 7 2.685 2.488 -7.434 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.591 6.079 -8.292 1.00 0.00 H new HETATM 0 HD2 IAM A 7 3.355 3.413 -5.197 1.00 0.00 H new HETATM 0 HD1 IAM A 7 1.262 7.003 -6.058 1.00 0.00 H new HETATM 0 HB1 IAM A 7 2.243 6.771 -3.987 1.00 0.00 H new HETATM 0 HB IAM A 7 3.826 6.040 -4.161 1.00 0.00 H new HETATM 0 HA IAM A 7 2.579 3.844 -3.238 1.00 0.00 H new ATOM 147 N THR A 8 3.122 4.648 -0.666 1.00 0.00 N ATOM 148 CA THR A 8 3.954 4.857 0.506 1.00 0.00 C ATOM 149 C THR A 8 4.248 3.523 1.196 1.00 0.00 C ATOM 150 O THR A 8 4.569 2.535 0.535 1.00 0.00 O ATOM 151 CB THR A 8 3.249 5.867 1.414 1.00 0.00 C ATOM 152 OG1 THR A 8 4.144 6.029 2.512 1.00 0.00 O ATOM 153 CG2 THR A 8 1.978 5.297 2.048 1.00 0.00 C ATOM 0 H THR A 8 2.309 4.052 -0.511 1.00 0.00 H new ATOM 0 HA THR A 8 4.926 5.268 0.232 1.00 0.00 H new ATOM 0 HB THR A 8 2.999 6.759 0.840 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.766 6.670 3.150 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.517 6.054 2.682 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.279 5.006 1.264 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.232 4.424 2.650 1.00 0.00 H new ATOM 161 N PHE A 9 4.129 3.536 2.515 1.00 0.00 N ATOM 162 CA PHE A 9 4.380 2.340 3.301 1.00 0.00 C ATOM 163 C PHE A 9 3.732 1.113 2.655 1.00 0.00 C ATOM 164 O PHE A 9 2.953 1.244 1.711 1.00 0.00 O ATOM 165 CB PHE A 9 3.748 2.570 4.676 1.00 0.00 C ATOM 166 CG PHE A 9 3.694 1.317 5.553 1.00 0.00 C ATOM 167 CD1 PHE A 9 4.841 0.794 6.063 1.00 0.00 C ATOM 168 CD2 PHE A 9 2.499 0.727 5.822 1.00 0.00 C ATOM 169 CE1 PHE A 9 4.791 -0.369 6.878 1.00 0.00 C ATOM 170 CE2 PHE A 9 2.448 -0.435 6.637 1.00 0.00 C ATOM 171 CZ PHE A 9 3.596 -0.959 7.146 1.00 0.00 C ATOM 0 H PHE A 9 3.862 4.356 3.060 1.00 0.00 H new ATOM 0 HA PHE A 9 5.452 2.157 3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.311 3.343 5.199 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.735 2.950 4.540 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.790 1.263 5.849 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.588 1.142 5.416 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.702 -0.784 7.284 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.499 -0.902 6.853 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.558 -1.844 7.763 1.00 0.00 H new ATOM 181 N LYS A 10 4.079 -0.050 3.187 1.00 0.00 N ATOM 182 CA LYS A 10 3.541 -1.298 2.672 1.00 0.00 C ATOM 183 C LYS A 10 2.888 -2.075 3.816 1.00 0.00 C ATOM 184 O LYS A 10 3.438 -2.152 4.914 1.00 0.00 O ATOM 185 CB LYS A 10 4.625 -2.085 1.935 1.00 0.00 C ATOM 186 CG LYS A 10 5.131 -1.311 0.715 1.00 0.00 C ATOM 187 CD LYS A 10 4.425 -1.774 -0.561 1.00 0.00 C ATOM 188 CE LYS A 10 5.410 -1.879 -1.726 1.00 0.00 C ATOM 189 NZ LYS A 10 4.872 -1.192 -2.921 1.00 0.00 N ATOM 0 H LYS A 10 4.726 -0.154 3.969 1.00 0.00 H new ATOM 0 HA LYS A 10 2.764 -1.103 1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.455 -2.288 2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.228 -3.050 1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.962 -0.244 0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.207 -1.452 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.955 -2.742 -0.390 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.629 -1.074 -0.815 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.365 -1.436 -1.444 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.600 -2.927 -1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.586 -0.535 -3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.635 -1.896 -3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.016 -0.662 -2.661 1.00 0.00 H new ATOM 201 N SER A 11 1.723 -2.633 3.519 1.00 0.00 N ATOM 202 CA SER A 11 0.990 -3.404 4.510 1.00 0.00 C ATOM 203 C SER A 11 0.716 -4.812 3.981 1.00 0.00 C ATOM 204 O SER A 11 -0.345 -5.382 4.239 1.00 0.00 O ATOM 205 CB SER A 11 -0.322 -2.676 4.897 1.00 0.00 C ATOM 206 OG SER A 11 -0.460 -2.489 6.311 1.00 0.00 O ATOM 0 H SER A 11 1.269 -2.567 2.608 1.00 0.00 H new ATOM 0 HA SER A 11 1.595 -3.496 5.412 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.352 -1.705 4.403 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.172 -3.249 4.527 1.00 0.00 H new ATOM 0 HG SER A 11 -1.302 -2.025 6.499 1.00 0.00 H new ATOM 212 N CYS A 12 1.688 -5.334 3.248 1.00 0.00 N ATOM 213 CA CYS A 12 1.565 -6.665 2.679 1.00 0.00 C ATOM 214 C CYS A 12 1.586 -7.680 3.823 1.00 0.00 C ATOM 215 O CYS A 12 0.545 -8.468 4.020 1.00 0.00 O ATOM 216 CB CYS A 12 2.661 -6.944 1.648 1.00 0.00 C ATOM 217 SG CYS A 12 2.305 -8.325 0.502 1.00 0.00 S ATOM 0 H CYS A 12 2.565 -4.859 3.035 1.00 0.00 H new ATOM 0 HA CYS A 12 0.621 -6.746 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.829 -6.040 1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.590 -7.159 2.176 1.00 0.00 H new TER 222 CYS A 12