USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 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 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 Single : A 1 TYR N :NH3+ -138:sc= 0.641 (180deg=-0.298) 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 10 LYS NZ :NH3+ -167:sc= -21.2! (180deg=-22.3!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 5.768 -1.533 1.023 1.00 0.00 N ATOM 2 CA TYR A 1 5.325 -1.097 -0.289 1.00 0.00 C ATOM 3 C TYR A 1 3.879 -1.528 -0.552 1.00 0.00 C ATOM 4 O TYR A 1 3.082 -0.753 -1.077 1.00 0.00 O ATOM 5 CB TYR A 1 6.241 -1.790 -1.298 1.00 0.00 C ATOM 6 CG TYR A 1 6.225 -3.317 -1.207 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.264 -4.037 -1.887 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.171 -3.973 -0.445 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.250 -5.475 -1.802 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.154 -5.411 -0.359 1.00 0.00 C ATOM 11 CZ TYR A 1 6.195 -6.091 -1.042 1.00 0.00 C ATOM 12 OH TYR A 1 6.179 -7.447 -0.960 1.00 0.00 O ATOM 0 H1 TYR A 1 6.310 -0.771 1.477 1.00 0.00 H new ATOM 0 H2 TYR A 1 4.941 -1.766 1.609 1.00 0.00 H new ATOM 0 H3 TYR A 1 6.371 -2.375 0.924 1.00 0.00 H new ATOM 0 HA TYR A 1 5.367 -0.010 -0.365 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.946 -1.493 -2.304 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.262 -1.438 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.523 -3.523 -2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.923 -3.409 0.086 1.00 0.00 H new ATOM 0 HE1 TYR A 1 4.505 -6.052 -2.330 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.887 -5.937 0.235 1.00 0.00 H new ATOM 0 HH TYR A 1 6.912 -7.749 -0.384 1.00 0.00 H new ATOM 21 N CYS A 2 3.586 -2.762 -0.172 1.00 0.00 N ATOM 22 CA CYS A 2 2.253 -3.306 -0.358 1.00 0.00 C ATOM 23 C CYS A 2 1.237 -2.262 0.113 1.00 0.00 C ATOM 24 O CYS A 2 0.198 -2.074 -0.517 1.00 0.00 O ATOM 25 CB CYS A 2 2.077 -4.641 0.370 1.00 0.00 C ATOM 26 SG CYS A 2 1.702 -6.064 -0.717 1.00 0.00 S ATOM 0 H CYS A 2 4.250 -3.401 0.264 1.00 0.00 H new ATOM 0 HA CYS A 2 2.091 -3.520 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.988 -4.858 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.274 -4.538 1.100 1.00 0.00 H new ATOM 30 N LYS A 3 1.575 -1.611 1.216 1.00 0.00 N ATOM 31 CA LYS A 3 0.707 -0.592 1.780 1.00 0.00 C ATOM 32 C LYS A 3 1.517 0.682 2.030 1.00 0.00 C ATOM 33 O LYS A 3 2.739 0.628 2.157 1.00 0.00 O ATOM 34 CB LYS A 3 -0.005 -1.123 3.025 1.00 0.00 C ATOM 35 CG LYS A 3 0.853 -0.921 4.275 1.00 0.00 C ATOM 36 CD LYS A 3 2.075 -1.843 4.256 1.00 0.00 C ATOM 37 CE LYS A 3 3.365 -1.041 4.074 1.00 0.00 C ATOM 38 NZ LYS A 3 4.409 -1.518 5.008 1.00 0.00 N ATOM 0 H LYS A 3 2.439 -1.770 1.735 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.084 -0.334 1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.960 -0.612 3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.225 -2.183 2.898 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.178 0.118 4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.257 -1.120 5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.123 -2.409 5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.976 -2.567 3.447 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.717 -1.136 3.047 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.170 0.017 4.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.278 -0.963 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.077 -1.405 5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.607 -2.522 4.824 1.00 0.00 H new ATOM 47 N PHE A 4 0.805 1.795 2.094 1.00 0.00 N ATOM 48 CA PHE A 4 1.443 3.080 2.327 1.00 0.00 C ATOM 49 C PHE A 4 2.491 3.375 1.252 1.00 0.00 C ATOM 50 O PHE A 4 3.676 3.105 1.444 1.00 0.00 O ATOM 51 CB PHE A 4 2.135 2.994 3.688 1.00 0.00 C ATOM 52 CG PHE A 4 2.599 4.346 4.236 1.00 0.00 C ATOM 53 CD1 PHE A 4 1.682 5.254 4.668 1.00 0.00 C ATOM 54 CD2 PHE A 4 3.925 4.638 4.293 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.112 6.508 5.178 1.00 0.00 C ATOM 56 CE2 PHE A 4 4.354 5.893 4.801 1.00 0.00 C ATOM 57 CZ PHE A 4 3.439 6.802 5.233 1.00 0.00 C ATOM 0 H PHE A 4 -0.209 1.835 1.989 1.00 0.00 H new ATOM 0 HA PHE A 4 0.699 3.876 2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.451 2.539 4.404 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.997 2.332 3.605 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.628 5.021 4.623 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.652 3.916 3.952 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.385 7.229 5.522 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.408 6.126 4.844 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.766 7.756 5.619 1.00 0.00 H new ATOM 66 N GLU A 5 2.017 3.924 0.144 1.00 0.00 N ATOM 67 CA GLU A 5 2.899 4.259 -0.962 1.00 0.00 C ATOM 68 C GLU A 5 2.929 5.773 -1.176 1.00 0.00 C ATOM 69 O GLU A 5 3.490 6.252 -2.163 1.00 0.00 O ATOM 70 CB GLU A 5 2.474 3.532 -2.240 1.00 0.00 C ATOM 71 CG GLU A 5 1.362 4.296 -2.962 1.00 0.00 C ATOM 72 CD GLU A 5 0.875 3.526 -4.191 1.00 0.00 C ATOM 73 OE1 GLU A 5 1.276 2.370 -4.397 1.00 0.00 O ATOM 0 H GLU A 5 1.034 4.146 -0.012 1.00 0.00 H new ATOM 0 HA GLU A 5 3.907 3.927 -0.712 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.333 3.421 -2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.129 2.528 -1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.529 4.463 -2.280 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.728 5.277 -3.265 1.00 0.00 H new HETATM 80 N DTR A 6 2.321 6.485 -0.240 1.00 0.00 N HETATM 81 CA DTR A 6 2.272 7.934 -0.314 1.00 0.00 C HETATM 82 CB DTR A 6 3.327 8.489 0.645 1.00 0.00 C HETATM 83 CG DTR A 6 4.656 7.728 0.615 1.00 0.00 C HETATM 84 CD1 DTR A 6 5.272 7.103 1.628 1.00 0.00 C HETATM 85 NE1 DTR A 6 6.456 6.525 1.220 1.00 0.00 N HETATM 86 CE2 DTR A 6 6.607 6.796 -0.134 1.00 0.00 C HETATM 87 CZ2 DTR A 6 7.639 6.427 -1.005 1.00 0.00 C HETATM 88 CH2 DTR A 6 7.514 6.852 -2.333 1.00 0.00 C HETATM 89 CZ3 DTR A 6 6.404 7.596 -2.719 1.00 0.00 C HETATM 90 CE3 DTR A 6 5.363 7.972 -1.860 1.00 0.00 C HETATM 91 CD2 DTR A 6 5.511 7.536 -0.531 1.00 0.00 C HETATM 92 C DTR A 6 0.879 8.385 0.127 1.00 0.00 C HETATM 93 O DTR A 6 0.740 9.360 0.864 1.00 0.00 O HETATM 0 HZ3 DTR A 6 6.340 7.908 -3.761 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 8.494 5.841 -0.667 1.00 0.00 H new HETATM 0 HH2 DTR A 6 8.284 6.601 -3.062 1.00 0.00 H new HETATM 0 HE3 DTR A 6 4.506 8.556 -2.195 1.00 0.00 H new HETATM 0 HE1 DTR A 6 7.102 5.996 1.805 1.00 0.00 H new HETATM 0 HD1 DTR A 6 4.886 7.057 2.646 1.00 0.00 H new HETATM 0 HB3 DTR A 6 3.513 9.535 0.399 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.929 8.466 1.660 1.00 0.00 H new HETATM 0 HA DTR A 6 2.468 8.290 -1.325 1.00 0.00 H new HETATM 104 N IAM A 7 -0.121 7.650 -0.341 1.00 0.00 N HETATM 105 CA IAM A 7 -1.499 7.962 -0.002 1.00 0.00 C HETATM 106 CB IAM A 7 -2.331 7.742 -1.269 1.00 0.00 C HETATM 107 CG IAM A 7 -3.806 7.445 -1.001 1.00 0.00 C HETATM 108 CD1 IAM A 7 -4.442 8.038 0.045 1.00 0.00 C HETATM 109 CE1 IAM A 7 -5.812 7.761 0.294 1.00 0.00 C HETATM 110 CZ IAM A 7 -6.490 6.900 -0.513 1.00 0.00 C HETATM 111 CE2 IAM A 7 -5.855 6.307 -1.560 1.00 0.00 C HETATM 112 CD2 IAM A 7 -4.483 6.584 -1.807 1.00 0.00 C HETATM 113 CT IAM A 7 -7.974 6.602 -0.244 1.00 0.00 C HETATM 114 NH IAM A 7 -8.570 5.959 -1.436 1.00 0.00 N HETATM 115 CI IAM A 7 -8.441 4.499 -1.631 1.00 0.00 C HETATM 116 CK1 IAM A 7 -8.429 4.182 -3.138 1.00 0.00 C HETATM 117 CK2 IAM A 7 -9.617 3.767 -0.961 1.00 0.00 C HETATM 118 C IAM A 7 -2.018 7.035 1.098 1.00 0.00 C HETATM 119 O IAM A 7 -2.323 7.486 2.201 1.00 0.00 O HETATM 0 HK23 IAM A 7 -9.620 3.985 0.107 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -10.555 4.104 -1.403 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -9.510 2.693 -1.112 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -9.358 4.528 -3.590 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -7.586 4.687 -3.609 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -8.334 3.106 -3.283 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -8.074 5.949 0.623 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -8.505 7.525 -0.011 1.00 0.00 H new HETATM 0 HN2 IAM A 7 0.116 7.350 -1.287 1.00 0.00 H new HETATM 0 HI IAM A 7 -7.509 4.161 -1.177 1.00 0.00 H new HETATM 0 HH IAM A 7 -9.070 6.523 -2.123 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -6.398 5.620 -2.209 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -6.321 8.238 1.132 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -3.973 6.106 -2.643 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -3.899 8.727 0.693 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -2.258 8.629 -1.898 1.00 0.00 H new HETATM 0 HB IAM A 7 -1.901 6.915 -1.834 1.00 0.00 H new HETATM 0 HA IAM A 7 -1.569 8.987 0.361 1.00 0.00 H new ATOM 138 N THR A 8 -2.101 5.757 0.763 1.00 0.00 N ATOM 139 CA THR A 8 -2.576 4.762 1.708 1.00 0.00 C ATOM 140 C THR A 8 -2.440 3.357 1.119 1.00 0.00 C ATOM 141 O THR A 8 -1.987 3.195 -0.012 1.00 0.00 O ATOM 142 CB THR A 8 -4.011 5.123 2.092 1.00 0.00 C ATOM 143 OG1 THR A 8 -4.029 5.017 3.513 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.025 4.073 1.629 1.00 0.00 C ATOM 0 H THR A 8 -1.846 5.387 -0.153 1.00 0.00 H new ATOM 0 HA THR A 8 -1.972 4.759 2.615 1.00 0.00 H new ATOM 0 HB THR A 8 -4.267 6.091 1.661 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.924 5.237 3.846 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.028 4.379 1.928 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.982 3.979 0.544 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.788 3.112 2.086 1.00 0.00 H new ATOM 152 N PHE A 9 -2.839 2.374 1.914 1.00 0.00 N ATOM 153 CA PHE A 9 -2.767 0.988 1.486 1.00 0.00 C ATOM 154 C PHE A 9 -3.311 0.824 0.066 1.00 0.00 C ATOM 155 O PHE A 9 -4.522 0.833 -0.144 1.00 0.00 O ATOM 156 CB PHE A 9 -3.637 0.177 2.449 1.00 0.00 C ATOM 157 CG PHE A 9 -3.336 0.433 3.927 1.00 0.00 C ATOM 158 CD1 PHE A 9 -2.182 1.055 4.288 1.00 0.00 C ATOM 159 CD2 PHE A 9 -4.221 0.038 4.881 1.00 0.00 C ATOM 160 CE1 PHE A 9 -1.900 1.292 5.659 1.00 0.00 C ATOM 161 CE2 PHE A 9 -3.941 0.275 6.252 1.00 0.00 C ATOM 162 CZ PHE A 9 -2.786 0.896 6.612 1.00 0.00 C ATOM 0 H PHE A 9 -3.213 2.511 2.853 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.731 0.650 1.491 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.685 0.408 2.257 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.501 -0.884 2.240 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.479 1.369 3.531 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.138 -0.456 4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.983 1.786 5.945 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.645 -0.038 7.009 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.572 1.075 7.655 1.00 0.00 H new ATOM 171 N LYS A 10 -2.386 0.681 -0.873 1.00 0.00 N ATOM 172 CA LYS A 10 -2.757 0.516 -2.269 1.00 0.00 C ATOM 173 C LYS A 10 -1.592 -0.120 -3.031 1.00 0.00 C ATOM 174 O LYS A 10 -0.590 0.540 -3.302 1.00 0.00 O ATOM 175 CB LYS A 10 -3.224 1.846 -2.860 1.00 0.00 C ATOM 176 CG LYS A 10 -2.058 2.823 -3.002 1.00 0.00 C ATOM 177 CD LYS A 10 -2.560 4.249 -3.233 1.00 0.00 C ATOM 178 CE LYS A 10 -1.753 4.946 -4.329 1.00 0.00 C ATOM 179 NZ LYS A 10 -0.903 3.969 -5.046 1.00 0.00 N ATOM 0 H LYS A 10 -1.382 0.676 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.606 -0.162 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.680 1.674 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.992 2.282 -2.221 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.442 2.792 -2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.423 2.518 -3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.614 4.226 -3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.488 4.818 -2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.428 5.434 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.131 5.726 -3.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.207 4.476 -5.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.406 3.369 -4.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.498 3.374 -5.657 1.00 0.00 H new ATOM 191 N SER A 11 -1.762 -1.395 -3.351 1.00 0.00 N ATOM 192 CA SER A 11 -0.736 -2.126 -4.076 1.00 0.00 C ATOM 193 C SER A 11 -1.197 -3.565 -4.323 1.00 0.00 C ATOM 194 O SER A 11 -1.482 -3.941 -5.459 1.00 0.00 O ATOM 195 CB SER A 11 0.590 -2.119 -3.311 1.00 0.00 C ATOM 196 OG SER A 11 1.704 -2.328 -4.175 1.00 0.00 O ATOM 0 H SER A 11 -2.593 -1.940 -3.122 1.00 0.00 H new ATOM 0 HA SER A 11 -0.575 -1.631 -5.034 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.706 -1.166 -2.794 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.572 -2.896 -2.547 1.00 0.00 H new ATOM 0 HG SER A 11 2.532 -2.315 -3.650 1.00 0.00 H new ATOM 201 N CYS A 12 -1.253 -4.329 -3.243 1.00 0.00 N ATOM 202 CA CYS A 12 -1.676 -5.717 -3.329 1.00 0.00 C ATOM 203 C CYS A 12 -3.126 -5.809 -2.853 1.00 0.00 C ATOM 204 O CYS A 12 -3.762 -6.854 -2.986 1.00 0.00 O ATOM 205 CB CYS A 12 -0.752 -6.638 -2.529 1.00 0.00 C ATOM 206 SG CYS A 12 -0.309 -6.024 -0.863 1.00 0.00 S ATOM 0 H CYS A 12 -1.013 -4.014 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.614 -6.056 -4.363 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.233 -7.611 -2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.164 -6.794 -3.099 1.00 0.00 H new TER 210 CYS A 12