USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 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+ 165:sc= 1.19 (180deg=0.979) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.0642) USER MOD Single : A 8 THR OG1 : rot -138:sc= 1.08! USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= -17.5! (180deg=-18.4!) USER MOD Single : A 11 SER OG : rot -43:sc= 0.904 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.473 -8.091 2.619 1.00 0.00 N ATOM 2 CA TYR A 1 -3.593 -8.273 1.476 1.00 0.00 C ATOM 3 C TYR A 1 -2.419 -7.295 1.529 1.00 0.00 C ATOM 4 O TYR A 1 -2.168 -6.674 2.560 1.00 0.00 O ATOM 5 CB TYR A 1 -4.440 -7.968 0.240 1.00 0.00 C ATOM 6 CG TYR A 1 -5.788 -7.316 0.552 1.00 0.00 C ATOM 7 CD1 TYR A 1 -5.835 -6.152 1.292 1.00 0.00 C ATOM 8 CD2 TYR A 1 -6.956 -7.891 0.095 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.105 -5.536 1.585 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.224 -7.276 0.388 1.00 0.00 C ATOM 11 CZ TYR A 1 -8.236 -6.130 1.119 1.00 0.00 C ATOM 12 OH TYR A 1 -9.435 -5.550 1.397 1.00 0.00 O ATOM 0 H1 TYR A 1 -5.378 -8.572 2.441 1.00 0.00 H new ATOM 0 H2 TYR A 1 -4.028 -8.495 3.468 1.00 0.00 H new ATOM 0 H3 TYR A 1 -4.644 -7.076 2.767 1.00 0.00 H new ATOM 0 HA TYR A 1 -3.183 -9.283 1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -3.875 -7.311 -0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -4.615 -8.895 -0.305 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -4.921 -5.703 1.651 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -6.919 -8.803 -0.483 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.157 -4.624 2.161 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.145 -7.715 0.035 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.156 -6.083 1.000 1.00 0.00 H new ATOM 24 N CYS A 2 -1.727 -7.187 0.403 1.00 0.00 N ATOM 25 CA CYS A 2 -0.586 -6.294 0.306 1.00 0.00 C ATOM 26 C CYS A 2 -1.096 -4.898 -0.058 1.00 0.00 C ATOM 27 O CYS A 2 -1.332 -4.606 -1.228 1.00 0.00 O ATOM 28 CB CYS A 2 0.448 -6.805 -0.699 1.00 0.00 C ATOM 29 SG CYS A 2 0.820 -8.594 -0.577 1.00 0.00 S ATOM 0 H CYS A 2 -1.936 -7.705 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.072 -6.251 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.091 -6.590 -1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.374 -6.246 -0.563 1.00 0.00 H new ATOM 34 N LYS A 3 -1.250 -4.074 0.968 1.00 0.00 N ATOM 35 CA LYS A 3 -1.728 -2.715 0.770 1.00 0.00 C ATOM 36 C LYS A 3 -0.536 -1.757 0.766 1.00 0.00 C ATOM 37 O LYS A 3 0.038 -1.468 1.816 1.00 0.00 O ATOM 38 CB LYS A 3 -2.795 -2.368 1.811 1.00 0.00 C ATOM 39 CG LYS A 3 -4.012 -3.282 1.675 1.00 0.00 C ATOM 40 CD LYS A 3 -5.305 -2.466 1.593 1.00 0.00 C ATOM 41 CE LYS A 3 -5.601 -1.772 2.925 1.00 0.00 C ATOM 42 NZ LYS A 3 -6.086 -2.752 3.920 1.00 0.00 N ATOM 0 H LYS A 3 -1.053 -4.320 1.938 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.218 -2.618 -0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.375 -2.463 2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.101 -1.329 1.690 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.910 -3.899 0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.059 -3.960 2.527 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.220 -1.721 0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.136 -3.120 1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.700 -1.283 3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.349 -0.993 2.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.076 -2.543 4.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.021 -3.711 3.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.502 -2.693 4.779 1.00 0.00 H new ATOM 55 N GLU A 4 -0.198 -1.289 -0.426 1.00 0.00 N ATOM 56 CA GLU A 4 0.915 -0.368 -0.580 1.00 0.00 C ATOM 57 C GLU A 4 0.450 1.070 -0.349 1.00 0.00 C ATOM 58 O GLU A 4 1.196 2.016 -0.599 1.00 0.00 O ATOM 59 CB GLU A 4 1.575 -0.528 -1.979 1.00 0.00 C ATOM 60 CG GLU A 4 1.581 -1.961 -2.609 1.00 0.00 C ATOM 61 CD GLU A 4 2.617 -2.274 -3.693 1.00 0.00 C ATOM 62 OE1 GLU A 4 2.717 -3.375 -4.218 1.00 0.00 O ATOM 0 H GLU A 4 -0.675 -1.530 -1.295 1.00 0.00 H new ATOM 0 HA GLU A 4 1.669 -0.606 0.170 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.066 0.143 -2.671 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.608 -0.187 -1.906 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.719 -2.679 -1.800 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.593 -2.142 -3.031 1.00 0.00 H new ATOM 69 N PHE A 5 -0.781 1.192 0.124 1.00 0.00 N ATOM 70 CA PHE A 5 -1.355 2.498 0.393 1.00 0.00 C ATOM 71 C PHE A 5 -0.966 3.502 -0.695 1.00 0.00 C ATOM 72 O PHE A 5 -0.671 3.115 -1.825 1.00 0.00 O ATOM 73 CB PHE A 5 -0.785 2.970 1.732 1.00 0.00 C ATOM 74 CG PHE A 5 -0.931 1.951 2.865 1.00 0.00 C ATOM 75 CD1 PHE A 5 -0.141 0.845 2.889 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.852 2.153 3.845 1.00 0.00 C ATOM 77 CE1 PHE A 5 -0.278 -0.101 3.939 1.00 0.00 C ATOM 78 CE2 PHE A 5 -1.987 1.207 4.895 1.00 0.00 C ATOM 79 CZ PHE A 5 -1.197 0.101 4.920 1.00 0.00 C ATOM 0 H PHE A 5 -1.398 0.406 0.328 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.443 2.429 0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.271 3.205 1.603 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.284 3.894 2.022 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.590 0.686 2.110 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.480 3.032 3.825 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.348 -0.981 3.958 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.718 1.366 5.674 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.300 -0.618 5.720 1.00 0.00 H new HETATM 89 N DTR A 6 -0.980 4.772 -0.316 1.00 0.00 N HETATM 90 CA DTR A 6 -0.632 5.834 -1.247 1.00 0.00 C HETATM 91 CB DTR A 6 -1.578 5.687 -2.440 1.00 0.00 C HETATM 92 CG DTR A 6 -2.520 6.876 -2.637 1.00 0.00 C HETATM 93 CD1 DTR A 6 -3.594 7.208 -1.907 1.00 0.00 C HETATM 94 NE1 DTR A 6 -4.198 8.352 -2.386 1.00 0.00 N HETATM 95 CE2 DTR A 6 -3.465 8.778 -3.489 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -3.672 9.887 -4.319 1.00 0.00 C HETATM 97 CH2 DTR A 6 -2.758 10.061 -5.365 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -1.718 9.153 -5.527 1.00 0.00 C HETATM 99 CE3 DTR A 6 -1.497 8.040 -4.707 1.00 0.00 C HETATM 100 CD2 DTR A 6 -2.428 7.887 -3.664 1.00 0.00 C HETATM 101 C DTR A 6 0.840 5.666 -1.625 1.00 0.00 C HETATM 102 O DTR A 6 1.701 6.394 -1.128 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -1.025 9.319 -6.352 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -4.500 10.577 -4.159 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -2.861 10.904 -6.049 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -0.670 7.348 -4.864 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -5.029 8.802 -2.002 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -3.946 6.645 -1.043 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -0.986 5.552 -3.345 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -2.173 4.783 -2.310 1.00 0.00 H new HETATM 0 HA DTR A 6 -0.744 6.836 -0.833 1.00 0.00 H new HETATM 113 N IAM A 7 1.088 4.705 -2.502 1.00 0.00 N HETATM 114 CA IAM A 7 2.441 4.433 -2.953 1.00 0.00 C HETATM 115 CB IAM A 7 2.719 5.373 -4.127 1.00 0.00 C HETATM 116 CG IAM A 7 2.390 4.773 -5.496 1.00 0.00 C HETATM 117 CD1 IAM A 7 1.249 4.055 -5.667 1.00 0.00 C HETATM 118 CE1 IAM A 7 0.942 3.498 -6.937 1.00 0.00 C HETATM 119 CZ IAM A 7 1.792 3.683 -7.982 1.00 0.00 C HETATM 120 CE2 IAM A 7 2.934 4.401 -7.812 1.00 0.00 C HETATM 121 CD2 IAM A 7 3.239 4.958 -6.542 1.00 0.00 C HETATM 122 CT IAM A 7 1.461 3.081 -9.359 1.00 0.00 C HETATM 123 NH IAM A 7 0.320 3.812 -9.953 1.00 0.00 N HETATM 124 CI IAM A 7 0.339 5.291 -10.008 1.00 0.00 C HETATM 125 CK1 IAM A 7 -0.519 5.859 -8.864 1.00 0.00 C HETATM 126 CK2 IAM A 7 -0.228 5.760 -11.360 1.00 0.00 C HETATM 127 C IAM A 7 3.457 4.711 -1.843 1.00 0.00 C HETATM 128 O IAM A 7 4.403 5.471 -2.036 1.00 0.00 O HETATM 0 HK23 IAM A 7 0.382 5.358 -12.169 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -1.253 5.405 -11.467 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -0.215 6.849 -11.402 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -1.545 5.505 -8.968 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -0.116 5.526 -7.907 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -0.505 6.948 -8.905 1.00 0.00 H new HETATM 0 HT2 IAM A 7 2.329 3.145 -10.015 1.00 0.00 H new HETATM 0 HT1 IAM A 7 1.216 2.024 -9.257 1.00 0.00 H new HETATM 0 HI IAM A 7 1.364 5.646 -9.901 1.00 0.00 H new HETATM 0 HH IAM A 7 -0.479 3.297 -10.324 1.00 0.00 H new HETATM 0 HE2 IAM A 7 3.615 4.549 -8.650 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.026 2.923 -7.074 1.00 0.00 H new HETATM 0 HD2 IAM A 7 4.154 5.534 -6.405 1.00 0.00 H new HETATM 0 HD1 IAM A 7 0.569 3.906 -4.829 1.00 0.00 H new HETATM 0 HB1 IAM A 7 2.139 6.286 -3.993 1.00 0.00 H new HETATM 0 HB IAM A 7 3.771 5.658 -4.110 1.00 0.00 H new HETATM 0 HA IAM A 7 2.533 3.385 -3.239 1.00 0.00 H new ATOM 147 N THR A 8 3.224 4.080 -0.701 1.00 0.00 N ATOM 148 CA THR A 8 4.104 4.251 0.442 1.00 0.00 C ATOM 149 C THR A 8 4.488 2.889 1.027 1.00 0.00 C ATOM 150 O THR A 8 4.788 1.954 0.287 1.00 0.00 O ATOM 151 CB THR A 8 3.405 5.168 1.447 1.00 0.00 C ATOM 152 OG1 THR A 8 4.355 5.321 2.498 1.00 0.00 O ATOM 153 CG2 THR A 8 2.207 4.495 2.119 1.00 0.00 C ATOM 0 H THR A 8 2.438 3.449 -0.543 1.00 0.00 H new ATOM 0 HA THR A 8 5.043 4.722 0.150 1.00 0.00 H new ATOM 0 HB THR A 8 3.074 6.075 0.941 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.898 5.264 3.363 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.747 5.189 2.823 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.477 4.210 1.361 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.542 3.606 2.653 1.00 0.00 H new ATOM 161 N PHE A 9 4.463 2.822 2.350 1.00 0.00 N ATOM 162 CA PHE A 9 4.803 1.591 3.043 1.00 0.00 C ATOM 163 C PHE A 9 3.866 0.453 2.635 1.00 0.00 C ATOM 164 O PHE A 9 2.776 0.699 2.119 1.00 0.00 O ATOM 165 CB PHE A 9 4.640 1.860 4.539 1.00 0.00 C ATOM 166 CG PHE A 9 3.389 2.668 4.894 1.00 0.00 C ATOM 167 CD1 PHE A 9 2.170 2.066 4.899 1.00 0.00 C ATOM 168 CD2 PHE A 9 3.499 3.988 5.202 1.00 0.00 C ATOM 169 CE1 PHE A 9 1.010 2.817 5.226 1.00 0.00 C ATOM 170 CE2 PHE A 9 2.339 4.740 5.530 1.00 0.00 C ATOM 171 CZ PHE A 9 1.119 4.138 5.537 1.00 0.00 C ATOM 0 H PHE A 9 4.213 3.600 2.960 1.00 0.00 H new ATOM 0 HA PHE A 9 5.821 1.293 2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.607 0.907 5.067 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.519 2.394 4.900 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.084 1.018 4.654 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.468 4.465 5.197 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.041 2.340 5.228 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.426 5.789 5.774 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.237 4.708 5.789 1.00 0.00 H new ATOM 181 N LYS A 10 4.323 -0.766 2.881 1.00 0.00 N ATOM 182 CA LYS A 10 3.538 -1.941 2.546 1.00 0.00 C ATOM 183 C LYS A 10 3.025 -2.590 3.831 1.00 0.00 C ATOM 184 O LYS A 10 3.761 -2.704 4.811 1.00 0.00 O ATOM 185 CB LYS A 10 4.345 -2.889 1.656 1.00 0.00 C ATOM 186 CG LYS A 10 4.932 -2.148 0.454 1.00 0.00 C ATOM 187 CD LYS A 10 4.187 -2.515 -0.832 1.00 0.00 C ATOM 188 CE LYS A 10 5.154 -2.620 -2.013 1.00 0.00 C ATOM 189 NZ LYS A 10 4.448 -2.348 -3.285 1.00 0.00 N ATOM 0 H LYS A 10 5.227 -0.965 3.309 1.00 0.00 H new ATOM 0 HA LYS A 10 2.663 -1.660 1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.149 -3.342 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.705 -3.701 1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.871 -1.072 0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.988 -2.395 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.667 -3.463 -0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.428 -1.762 -1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.972 -1.911 -1.885 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.597 -3.616 -2.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.143 -2.138 -4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.890 -3.182 -3.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.815 -1.532 -3.163 1.00 0.00 H new ATOM 201 N SER A 11 1.764 -2.999 3.789 1.00 0.00 N ATOM 202 CA SER A 11 1.145 -3.634 4.940 1.00 0.00 C ATOM 203 C SER A 11 0.650 -5.033 4.562 1.00 0.00 C ATOM 204 O SER A 11 -0.443 -5.436 4.957 1.00 0.00 O ATOM 205 CB SER A 11 -0.005 -2.752 5.490 1.00 0.00 C ATOM 206 OG SER A 11 -0.714 -3.371 6.568 1.00 0.00 O ATOM 0 H SER A 11 1.155 -2.903 2.976 1.00 0.00 H new ATOM 0 HA SER A 11 1.885 -3.741 5.733 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.404 -1.800 5.830 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.703 -2.529 4.683 1.00 0.00 H new ATOM 0 HG SER A 11 -0.875 -4.314 6.355 1.00 0.00 H new ATOM 212 N CYS A 12 1.479 -5.733 3.802 1.00 0.00 N ATOM 213 CA CYS A 12 1.141 -7.077 3.367 1.00 0.00 C ATOM 214 C CYS A 12 1.407 -8.038 4.527 1.00 0.00 C ATOM 215 O CYS A 12 0.397 -8.635 5.129 1.00 0.00 O ATOM 216 CB CYS A 12 1.911 -7.475 2.107 1.00 0.00 C ATOM 217 SG CYS A 12 1.324 -9.010 1.300 1.00 0.00 S ATOM 0 H CYS A 12 2.384 -5.394 3.476 1.00 0.00 H new ATOM 0 HA CYS A 12 0.086 -7.120 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.851 -6.658 1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.963 -7.596 2.364 1.00 0.00 H new TER 222 CYS A 12