USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, 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 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+ -157:sc= 1.5 (180deg=0.171) 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 -155:sc= -2.91 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.694 -7.158 -0.383 1.00 0.00 N ATOM 2 CA TYR A 1 6.815 -6.301 0.394 1.00 0.00 C ATOM 3 C TYR A 1 5.372 -6.807 0.342 1.00 0.00 C ATOM 4 O TYR A 1 5.108 -7.888 -0.183 1.00 0.00 O ATOM 5 CB TYR A 1 6.883 -4.920 -0.262 1.00 0.00 C ATOM 6 CG TYR A 1 6.799 -4.952 -1.789 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.943 -5.128 -2.539 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.579 -4.805 -2.417 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.865 -5.158 -3.976 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.499 -4.835 -3.855 1.00 0.00 C ATOM 11 CZ TYR A 1 6.648 -5.010 -4.564 1.00 0.00 C ATOM 12 OH TYR A 1 6.572 -5.038 -5.921 1.00 0.00 O ATOM 0 H1 TYR A 1 8.671 -7.055 -0.041 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.394 -8.148 -0.280 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.648 -6.885 -1.385 1.00 0.00 H new ATOM 0 HA TYR A 1 7.123 -6.282 1.439 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.070 -4.305 0.124 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.815 -4.436 0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.898 -5.243 -2.048 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.683 -4.667 -1.830 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.754 -5.295 -4.574 1.00 0.00 H new ATOM 0 HE2 TYR A 1 4.550 -4.721 -4.359 1.00 0.00 H new ATOM 0 HH TYR A 1 5.640 -4.921 -6.199 1.00 0.00 H new ATOM 21 N CYS A 2 4.477 -6.001 0.894 1.00 0.00 N ATOM 22 CA CYS A 2 3.066 -6.354 0.918 1.00 0.00 C ATOM 23 C CYS A 2 2.328 -5.442 -0.064 1.00 0.00 C ATOM 24 O CYS A 2 2.129 -5.803 -1.224 1.00 0.00 O ATOM 25 CB CYS A 2 2.485 -6.262 2.328 1.00 0.00 C ATOM 26 SG CYS A 2 2.024 -7.871 3.074 1.00 0.00 S ATOM 0 H CYS A 2 4.700 -5.105 1.328 1.00 0.00 H new ATOM 0 HA CYS A 2 2.942 -7.393 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.213 -5.773 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.602 -5.623 2.301 1.00 0.00 H new ATOM 30 N LYS A 3 1.939 -4.278 0.437 1.00 0.00 N ATOM 31 CA LYS A 3 1.227 -3.312 -0.383 1.00 0.00 C ATOM 32 C LYS A 3 0.704 -2.183 0.507 1.00 0.00 C ATOM 33 O LYS A 3 -0.447 -1.770 0.383 1.00 0.00 O ATOM 34 CB LYS A 3 0.135 -4.005 -1.200 1.00 0.00 C ATOM 35 CG LYS A 3 0.466 -3.976 -2.693 1.00 0.00 C ATOM 36 CD LYS A 3 -0.298 -5.067 -3.447 1.00 0.00 C ATOM 37 CE LYS A 3 0.093 -5.089 -4.925 1.00 0.00 C ATOM 38 NZ LYS A 3 -0.907 -5.841 -5.715 1.00 0.00 N ATOM 0 H LYS A 3 2.103 -3.982 1.399 1.00 0.00 H new ATOM 0 HA LYS A 3 1.900 -2.860 -1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.027 -5.038 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.822 -3.513 -1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.214 -2.999 -3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.538 -4.114 -2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.090 -6.038 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.370 -4.896 -3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.170 -4.069 -5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.075 -5.547 -5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.626 -5.846 -6.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.961 -6.819 -5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.838 -5.387 -5.619 1.00 0.00 H new ATOM 47 N PHE A 4 1.578 -1.715 1.388 1.00 0.00 N ATOM 48 CA PHE A 4 1.220 -0.642 2.299 1.00 0.00 C ATOM 49 C PHE A 4 0.613 0.542 1.541 1.00 0.00 C ATOM 50 O PHE A 4 -0.187 1.294 2.095 1.00 0.00 O ATOM 51 CB PHE A 4 2.510 -0.185 2.983 1.00 0.00 C ATOM 52 CG PHE A 4 2.676 -0.710 4.409 1.00 0.00 C ATOM 53 CD1 PHE A 4 2.545 -2.039 4.665 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.958 0.152 5.424 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.700 -2.527 5.990 1.00 0.00 C ATOM 56 CE2 PHE A 4 3.112 -0.336 6.747 1.00 0.00 C ATOM 57 CZ PHE A 4 2.979 -1.665 7.003 1.00 0.00 C ATOM 0 H PHE A 4 2.533 -2.060 1.489 1.00 0.00 H new ATOM 0 HA PHE A 4 0.482 -0.997 3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.361 -0.511 2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.533 0.905 3.003 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.323 -2.724 3.860 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.065 1.208 5.222 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.596 -3.583 6.192 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.335 0.349 7.552 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.095 -2.035 8.011 1.00 0.00 H new ATOM 66 N GLU A 5 1.017 0.669 0.286 1.00 0.00 N ATOM 67 CA GLU A 5 0.523 1.747 -0.554 1.00 0.00 C ATOM 68 C GLU A 5 0.807 3.102 0.100 1.00 0.00 C ATOM 69 O GLU A 5 1.063 3.174 1.300 1.00 0.00 O ATOM 70 CB GLU A 5 -0.971 1.579 -0.842 1.00 0.00 C ATOM 71 CG GLU A 5 -1.227 1.427 -2.342 1.00 0.00 C ATOM 72 CD GLU A 5 -0.671 0.100 -2.862 1.00 0.00 C ATOM 73 OE1 GLU A 5 0.285 0.096 -3.653 1.00 0.00 O ATOM 0 H GLU A 5 1.681 0.043 -0.170 1.00 0.00 H new ATOM 0 HA GLU A 5 1.049 1.708 -1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.350 0.704 -0.314 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.517 2.442 -0.462 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.298 1.479 -2.539 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.764 2.255 -2.879 1.00 0.00 H new HETATM 80 N DTR A 6 0.753 4.141 -0.720 1.00 0.00 N HETATM 81 CA DTR A 6 1.001 5.488 -0.238 1.00 0.00 C HETATM 82 CB DTR A 6 2.311 5.468 0.552 1.00 0.00 C HETATM 83 CG DTR A 6 3.424 4.654 -0.111 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.679 3.346 0.021 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.770 2.965 -0.733 1.00 0.00 N HETATM 86 CE2 DTR A 6 5.240 4.098 -1.388 1.00 0.00 C HETATM 87 CZ2 DTR A 6 6.322 4.232 -2.266 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.554 5.516 -2.773 1.00 0.00 C HETATM 89 CZ3 DTR A 6 5.729 6.567 -2.394 1.00 0.00 C HETATM 90 CE3 DTR A 6 4.643 6.450 -1.517 1.00 0.00 C HETATM 91 CD2 DTR A 6 4.428 5.153 -1.020 1.00 0.00 C HETATM 92 C DTR A 6 -0.158 5.882 0.683 1.00 0.00 C HETATM 93 O DTR A 6 -0.051 5.772 1.902 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.942 7.553 -2.808 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.949 3.384 -2.540 1.00 0.00 H new HETATM 0 HN2 DTR A 6 -0.080 3.943 -1.274 1.00 0.00 H new HETATM 0 HH2 DTR A 6 7.380 5.690 -3.463 1.00 0.00 H new HETATM 0 HE3 DTR A 6 4.015 7.297 -1.242 1.00 0.00 H new HETATM 0 HE1 DTR A 6 5.160 2.025 -0.798 1.00 0.00 H new HETATM 0 HD1 DTR A 6 3.098 2.668 0.646 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.656 6.493 0.689 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.119 5.061 1.545 1.00 0.00 H new HETATM 0 HA DTR A 6 1.075 6.202 -1.058 1.00 0.00 H new HETATM 104 N IAM A 7 -1.237 6.331 0.061 1.00 0.00 N HETATM 105 CA IAM A 7 -2.413 6.742 0.809 1.00 0.00 C HETATM 106 CB IAM A 7 -3.219 7.673 -0.101 1.00 0.00 C HETATM 107 CG IAM A 7 -3.576 7.063 -1.458 1.00 0.00 C HETATM 108 CD1 IAM A 7 -4.701 6.310 -1.589 1.00 0.00 C HETATM 109 CE1 IAM A 7 -5.033 5.744 -2.848 1.00 0.00 C HETATM 110 CZ IAM A 7 -4.225 5.955 -3.922 1.00 0.00 C HETATM 111 CE2 IAM A 7 -3.101 6.708 -3.791 1.00 0.00 C HETATM 112 CD2 IAM A 7 -2.769 7.274 -2.531 1.00 0.00 C HETATM 113 CT IAM A 7 -4.584 5.342 -5.288 1.00 0.00 C HETATM 114 NH IAM A 7 -3.351 4.871 -5.955 1.00 0.00 N HETATM 115 CI IAM A 7 -3.144 3.426 -6.193 1.00 0.00 C HETATM 116 CK1 IAM A 7 -1.711 3.189 -6.701 1.00 0.00 C HETATM 117 CK2 IAM A 7 -4.151 2.909 -7.236 1.00 0.00 C HETATM 118 C IAM A 7 -3.279 5.534 1.175 1.00 0.00 C HETATM 119 O IAM A 7 -4.069 5.595 2.116 1.00 0.00 O HETATM 0 HK23 IAM A 7 -5.166 3.068 -6.872 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -4.013 3.448 -8.173 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -3.988 1.844 -7.402 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -1.560 3.735 -7.632 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -0.998 3.540 -5.955 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.559 2.124 -6.876 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -5.278 4.512 -5.155 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -5.087 6.082 -5.910 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -1.092 6.672 -0.889 1.00 0.00 H new HETATM 0 HI IAM A 7 -3.295 2.888 -5.257 1.00 0.00 H new HETATM 0 HH IAM A 7 -2.643 5.543 -6.251 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -2.455 6.877 -4.652 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -5.935 5.141 -2.954 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -1.867 7.877 -2.425 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -5.347 6.141 -0.728 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.138 7.958 0.411 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.649 8.587 -0.264 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.112 7.235 1.733 1.00 0.00 H new ATOM 138 N THR A 8 -3.100 4.465 0.413 1.00 0.00 N ATOM 139 CA THR A 8 -3.854 3.246 0.646 1.00 0.00 C ATOM 140 C THR A 8 -3.116 2.345 1.637 1.00 0.00 C ATOM 141 O THR A 8 -2.092 2.736 2.196 1.00 0.00 O ATOM 142 CB THR A 8 -4.109 2.581 -0.707 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.207 3.241 -1.594 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.493 2.910 -1.272 1.00 0.00 C ATOM 0 H THR A 8 -2.444 4.418 -0.366 1.00 0.00 H new ATOM 0 HA THR A 8 -4.819 3.459 1.105 1.00 0.00 H new ATOM 0 HB THR A 8 -4.007 1.501 -0.604 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.550 3.185 -2.510 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.621 2.412 -2.233 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.260 2.564 -0.579 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.584 3.988 -1.406 1.00 0.00 H new ATOM 152 N PHE A 9 -3.665 1.152 1.826 1.00 0.00 N ATOM 153 CA PHE A 9 -3.071 0.191 2.739 1.00 0.00 C ATOM 154 C PHE A 9 -3.654 -1.207 2.521 1.00 0.00 C ATOM 155 O PHE A 9 -3.823 -1.968 3.472 1.00 0.00 O ATOM 156 CB PHE A 9 -3.406 0.656 4.157 1.00 0.00 C ATOM 157 CG PHE A 9 -2.183 0.842 5.057 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.668 -0.220 5.733 1.00 0.00 C ATOM 159 CD2 PHE A 9 -1.612 2.069 5.183 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.533 -0.046 6.567 1.00 0.00 C ATOM 161 CE2 PHE A 9 -0.478 2.243 6.018 1.00 0.00 C ATOM 162 CZ PHE A 9 0.038 1.181 6.692 1.00 0.00 C ATOM 0 H PHE A 9 -4.514 0.831 1.362 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.995 0.135 2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.949 1.599 4.100 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.076 -0.070 4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.122 -1.195 5.635 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.022 2.912 4.647 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.123 -0.889 7.103 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.025 3.218 6.118 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.902 1.312 7.327 1.00 0.00 H new HETATM 171 N HHK A 10 -3.948 -1.501 1.262 1.00 0.00 N HETATM 172 CA HHK A 10 -4.509 -2.794 0.907 1.00 0.00 C HETATM 173 CB HHK A 10 -4.436 -3.011 -0.605 1.00 0.00 C HETATM 174 CG HHK A 10 -5.834 -3.029 -1.226 1.00 0.00 C HETATM 175 CD HHK A 10 -6.271 -1.619 -1.631 1.00 0.00 C HETATM 176 CE HHK A 10 -5.667 -1.224 -2.979 1.00 0.00 C HETATM 177 CZ HHK A 10 -4.324 -0.505 -2.758 1.00 0.00 C HETATM 178 CT HHK A 10 -3.180 -1.369 -3.319 1.00 0.00 C HETATM 179 NH HHK A 10 -2.075 -1.422 -2.337 1.00 0.00 N HETATM 180 C HHK A 10 -3.816 -3.887 1.721 1.00 0.00 C HETATM 181 O HHK A 10 -4.461 -4.828 2.180 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -4.335 0.467 -3.251 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -4.168 -0.322 -1.695 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -2.824 -0.953 -4.261 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -3.541 -2.375 -3.531 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -1.231 -1.955 -2.547 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -2.157 -0.926 -1.450 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -5.840 -3.681 -2.100 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.547 -3.444 -0.514 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -5.518 -2.111 -3.595 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -6.354 -0.573 -3.519 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -7.359 -1.574 -1.689 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -5.962 -0.905 -0.867 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -3.842 -2.219 -1.061 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -3.928 -3.952 -0.817 1.00 0.00 H new HETATM 0 HA HHK A 10 -5.568 -2.833 1.160 1.00 0.00 H new HETATM 0 H HHK A 10 -3.579 -0.888 0.535 1.00 0.00 H new ATOM 197 N SER A 11 -2.510 -3.727 1.876 1.00 0.00 N ATOM 198 CA SER A 11 -1.722 -4.689 2.627 1.00 0.00 C ATOM 199 C SER A 11 -1.903 -6.089 2.036 1.00 0.00 C ATOM 200 O SER A 11 -2.966 -6.693 2.177 1.00 0.00 O ATOM 201 CB SER A 11 -2.109 -4.684 4.107 1.00 0.00 C ATOM 202 OG SER A 11 -1.389 -3.700 4.845 1.00 0.00 O ATOM 0 H SER A 11 -1.978 -2.945 1.494 1.00 0.00 H new ATOM 0 HA SER A 11 -0.673 -4.403 2.553 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.179 -4.497 4.201 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.919 -5.668 4.535 1.00 0.00 H new ATOM 0 HG SER A 11 -1.666 -3.728 5.785 1.00 0.00 H new ATOM 207 N CYS A 12 -0.850 -6.563 1.389 1.00 0.00 N ATOM 208 CA CYS A 12 -0.878 -7.880 0.777 1.00 0.00 C ATOM 209 C CYS A 12 -1.551 -8.850 1.751 1.00 0.00 C ATOM 210 O CYS A 12 -1.601 -8.591 2.953 1.00 0.00 O ATOM 211 CB CYS A 12 0.522 -8.352 0.377 1.00 0.00 C ATOM 212 SG CYS A 12 1.465 -9.169 1.714 1.00 0.00 S ATOM 0 H CYS A 12 0.029 -6.058 1.275 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.452 -7.839 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.432 -9.044 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.092 -7.494 0.021 1.00 0.00 H new TER 216 CYS A 12