USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, 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 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 NoAdj-H: A 10 HHK H2 : A 10 HHK N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ 148:sc= 1.27 (180deg=-0.112) 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 -160:sc= -1.32 USER MOD Single : A 11 SER OG : rot -136:sc= -1.61! USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.603 -7.968 -0.310 1.00 0.00 N ATOM 2 CA TYR A 1 6.724 -7.477 0.738 1.00 0.00 C ATOM 3 C TYR A 1 5.331 -7.164 0.186 1.00 0.00 C ATOM 4 O TYR A 1 5.135 -7.125 -1.028 1.00 0.00 O ATOM 5 CB TYR A 1 7.360 -6.182 1.249 1.00 0.00 C ATOM 6 CG TYR A 1 8.889 -6.208 1.278 1.00 0.00 C ATOM 7 CD1 TYR A 1 9.605 -5.891 0.141 1.00 0.00 C ATOM 8 CD2 TYR A 1 9.552 -6.549 2.439 1.00 0.00 C ATOM 9 CE1 TYR A 1 11.044 -5.914 0.169 1.00 0.00 C ATOM 10 CE2 TYR A 1 10.991 -6.573 2.464 1.00 0.00 C ATOM 11 CZ TYR A 1 11.666 -6.256 1.329 1.00 0.00 C ATOM 12 OH TYR A 1 13.027 -6.279 1.354 1.00 0.00 O ATOM 0 H1 TYR A 1 8.580 -7.673 -0.110 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.556 -9.006 -0.345 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.303 -7.577 -1.226 1.00 0.00 H new ATOM 0 HA TYR A 1 6.608 -8.225 1.523 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.033 -5.355 0.618 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.991 -5.981 2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.086 -5.626 -0.768 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.992 -6.798 3.328 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.617 -5.665 -0.712 1.00 0.00 H new ATOM 0 HE2 TYR A 1 11.523 -6.837 3.366 1.00 0.00 H new ATOM 0 HH TYR A 1 13.333 -6.539 2.248 1.00 0.00 H new ATOM 21 N CYS A 2 4.400 -6.950 1.104 1.00 0.00 N ATOM 22 CA CYS A 2 3.032 -6.641 0.725 1.00 0.00 C ATOM 23 C CYS A 2 2.915 -5.128 0.536 1.00 0.00 C ATOM 24 O CYS A 2 2.238 -4.664 -0.380 1.00 0.00 O ATOM 25 CB CYS A 2 2.027 -7.168 1.750 1.00 0.00 C ATOM 26 SG CYS A 2 1.429 -8.869 1.435 1.00 0.00 S ATOM 0 H CYS A 2 4.566 -6.985 2.110 1.00 0.00 H new ATOM 0 HA CYS A 2 2.791 -7.142 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.487 -7.137 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.170 -6.496 1.776 1.00 0.00 H new ATOM 30 N LYS A 3 3.585 -4.400 1.417 1.00 0.00 N ATOM 31 CA LYS A 3 3.564 -2.949 1.360 1.00 0.00 C ATOM 32 C LYS A 3 2.115 -2.460 1.432 1.00 0.00 C ATOM 33 O LYS A 3 1.184 -3.237 1.225 1.00 0.00 O ATOM 34 CB LYS A 3 4.319 -2.450 0.125 1.00 0.00 C ATOM 35 CG LYS A 3 3.351 -1.898 -0.924 1.00 0.00 C ATOM 36 CD LYS A 3 4.096 -1.502 -2.200 1.00 0.00 C ATOM 37 CE LYS A 3 3.134 -0.911 -3.234 1.00 0.00 C ATOM 38 NZ LYS A 3 3.727 0.287 -3.869 1.00 0.00 N ATOM 0 H LYS A 3 4.146 -4.789 2.175 1.00 0.00 H new ATOM 0 HA LYS A 3 4.087 -2.527 2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.027 -1.674 0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.900 -3.266 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.595 -2.648 -1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.827 -1.032 -0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.872 -0.774 -1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.596 -2.375 -2.620 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.905 -1.657 -3.995 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.192 -0.646 -2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.061 0.675 -4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.923 1.004 -3.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.614 0.025 -4.345 1.00 0.00 H new ATOM 47 N PHE A 4 1.972 -1.177 1.729 1.00 0.00 N ATOM 48 CA PHE A 4 0.653 -0.576 1.833 1.00 0.00 C ATOM 49 C PHE A 4 0.311 0.217 0.568 1.00 0.00 C ATOM 50 O PHE A 4 -0.295 -0.316 -0.358 1.00 0.00 O ATOM 51 CB PHE A 4 0.689 0.380 3.026 1.00 0.00 C ATOM 52 CG PHE A 4 0.506 -0.309 4.380 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.597 -1.072 4.611 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.444 -0.159 5.352 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.768 -1.710 5.868 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.274 -0.797 6.608 1.00 0.00 C ATOM 57 CZ PHE A 4 0.172 -1.561 6.840 1.00 0.00 C ATOM 0 H PHE A 4 2.747 -0.537 1.901 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.101 -1.353 1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.641 0.910 3.025 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.093 1.129 2.902 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.342 -1.192 3.838 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.319 0.446 5.168 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.644 -2.314 6.052 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.019 -0.676 7.380 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.044 -2.049 7.795 1.00 0.00 H new ATOM 66 N GLU A 5 0.716 1.480 0.574 1.00 0.00 N ATOM 67 CA GLU A 5 0.459 2.350 -0.559 1.00 0.00 C ATOM 68 C GLU A 5 0.660 3.814 -0.159 1.00 0.00 C ATOM 69 O GLU A 5 0.987 4.108 0.990 1.00 0.00 O ATOM 70 CB GLU A 5 -0.945 2.124 -1.120 1.00 0.00 C ATOM 71 CG GLU A 5 -0.884 1.460 -2.499 1.00 0.00 C ATOM 72 CD GLU A 5 -1.242 -0.024 -2.408 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.377 -0.886 -2.625 1.00 0.00 O ATOM 0 H GLU A 5 1.219 1.919 1.345 1.00 0.00 H new ATOM 0 HA GLU A 5 1.171 2.106 -1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.518 1.498 -0.436 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.469 3.077 -1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.571 1.963 -3.180 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.117 1.572 -2.917 1.00 0.00 H new HETATM 80 N DTR A 6 0.455 4.694 -1.129 1.00 0.00 N HETATM 81 CA DTR A 6 0.610 6.120 -0.893 1.00 0.00 C HETATM 82 CB DTR A 6 2.038 6.358 -0.398 1.00 0.00 C HETATM 83 CG DTR A 6 3.118 5.731 -1.281 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.619 4.491 -1.215 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.582 4.282 -2.181 1.00 0.00 N HETATM 86 CE2 DTR A 6 4.703 5.460 -2.909 1.00 0.00 C HETATM 87 CZ2 DTR A 6 5.541 5.755 -3.989 1.00 0.00 C HETATM 88 CH2 DTR A 6 5.438 7.044 -4.525 1.00 0.00 C HETATM 89 CZ3 DTR A 6 4.535 7.947 -3.976 1.00 0.00 C HETATM 90 CE3 DTR A 6 3.689 7.668 -2.895 1.00 0.00 C HETATM 91 CD2 DTR A 6 3.811 6.367 -2.374 1.00 0.00 C HETATM 92 C DTR A 6 -0.393 6.530 0.186 1.00 0.00 C HETATM 93 O DTR A 6 -0.007 7.044 1.235 1.00 0.00 O HETATM 0 HZ3 DTR A 6 4.481 8.942 -4.418 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.238 5.020 -4.392 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.063 7.338 -5.368 1.00 0.00 H new HETATM 0 HE3 DTR A 6 2.991 8.401 -2.490 1.00 0.00 H new HETATM 0 HE1 DTR A 6 5.108 3.422 -2.333 1.00 0.00 H new HETATM 0 HD1 DTR A 6 3.305 3.741 -0.489 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.215 7.432 -0.334 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.132 5.959 0.612 1.00 0.00 H new HETATM 0 HA DTR A 6 0.432 6.702 -1.798 1.00 0.00 H new HETATM 104 N IAM A 7 -1.662 6.288 -0.108 1.00 0.00 N HETATM 105 CA IAM A 7 -2.725 6.627 0.823 1.00 0.00 C HETATM 106 CB IAM A 7 -3.716 7.514 0.067 1.00 0.00 C HETATM 107 CG IAM A 7 -3.975 7.070 -1.373 1.00 0.00 C HETATM 108 CD1 IAM A 7 -5.076 6.329 -1.670 1.00 0.00 C HETATM 109 CE1 IAM A 7 -5.316 5.916 -3.007 1.00 0.00 C HETATM 110 CZ IAM A 7 -4.446 6.263 -3.992 1.00 0.00 C HETATM 111 CE2 IAM A 7 -3.344 7.004 -3.696 1.00 0.00 C HETATM 112 CD2 IAM A 7 -3.105 7.416 -2.358 1.00 0.00 C HETATM 113 CT IAM A 7 -4.706 5.819 -5.442 1.00 0.00 C HETATM 114 NH IAM A 7 -4.094 6.792 -6.372 1.00 0.00 N HETATM 115 CI IAM A 7 -2.792 6.489 -7.007 1.00 0.00 C HETATM 116 CK1 IAM A 7 -2.376 7.666 -7.908 1.00 0.00 C HETATM 117 CK2 IAM A 7 -2.900 5.207 -7.851 1.00 0.00 C HETATM 118 C IAM A 7 -3.450 5.370 1.308 1.00 0.00 C HETATM 119 O IAM A 7 -3.945 5.330 2.434 1.00 0.00 O HETATM 0 HK23 IAM A 7 -3.188 4.373 -7.211 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -3.653 5.345 -8.627 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -1.936 4.994 -8.314 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -3.131 7.818 -8.680 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -2.285 8.570 -7.306 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.417 7.444 -8.376 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -4.288 4.826 -5.610 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -5.778 5.749 -5.626 1.00 0.00 H new HETATM 0 HI IAM A 7 -2.042 6.339 -6.230 1.00 0.00 H new HETATM 0 HH IAM A 7 -4.569 7.671 -6.576 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -2.645 7.281 -4.485 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -6.198 5.321 -3.244 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -2.223 8.010 -2.121 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -5.775 6.052 -0.881 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.662 7.527 0.608 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.339 8.537 0.059 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.309 7.133 1.694 1.00 0.00 H new ATOM 138 N THR A 8 -3.490 4.375 0.435 1.00 0.00 N ATOM 139 CA THR A 8 -4.146 3.120 0.761 1.00 0.00 C ATOM 140 C THR A 8 -3.211 2.225 1.575 1.00 0.00 C ATOM 141 O THR A 8 -1.991 2.381 1.521 1.00 0.00 O ATOM 142 CB THR A 8 -4.616 2.479 -0.547 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.652 2.902 -1.507 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.931 3.074 -1.053 1.00 0.00 C ATOM 0 H THR A 8 -3.079 4.412 -0.498 1.00 0.00 H new ATOM 0 HA THR A 8 -5.019 3.282 1.393 1.00 0.00 H new ATOM 0 HB THR A 8 -4.736 1.406 -0.401 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.027 2.814 -2.408 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.218 2.583 -1.983 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.710 2.922 -0.306 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.803 4.142 -1.231 1.00 0.00 H new ATOM 152 N PHE A 9 -3.816 1.303 2.311 1.00 0.00 N ATOM 153 CA PHE A 9 -3.053 0.383 3.134 1.00 0.00 C ATOM 154 C PHE A 9 -3.599 -1.042 3.017 1.00 0.00 C ATOM 155 O PHE A 9 -3.537 -1.816 3.971 1.00 0.00 O ATOM 156 CB PHE A 9 -3.197 0.852 4.582 1.00 0.00 C ATOM 157 CG PHE A 9 -1.912 1.424 5.185 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.265 2.446 4.563 1.00 0.00 C ATOM 159 CD2 PHE A 9 -1.413 0.906 6.340 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.071 2.975 5.121 1.00 0.00 C ATOM 161 CE2 PHE A 9 -0.219 1.436 6.898 1.00 0.00 C ATOM 162 CZ PHE A 9 0.426 2.458 6.275 1.00 0.00 C ATOM 0 H PHE A 9 -4.827 1.175 2.353 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.012 0.373 2.811 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.978 1.611 4.631 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.530 0.013 5.193 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.659 2.855 3.645 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.925 0.092 6.832 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.442 3.788 4.628 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.176 1.027 7.816 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.335 2.860 6.698 1.00 0.00 H new HETATM 171 N HHK A 10 -4.124 -1.344 1.839 1.00 0.00 N HETATM 172 CA HHK A 10 -4.682 -2.661 1.583 1.00 0.00 C HETATM 173 CB HHK A 10 -5.091 -2.795 0.115 1.00 0.00 C HETATM 174 CG HHK A 10 -6.503 -2.250 -0.111 1.00 0.00 C HETATM 175 CD HHK A 10 -6.468 -0.959 -0.931 1.00 0.00 C HETATM 176 CE HHK A 10 -5.688 -1.157 -2.233 1.00 0.00 C HETATM 177 CZ HHK A 10 -4.329 -0.441 -2.141 1.00 0.00 C HETATM 178 CT HHK A 10 -3.277 -1.230 -2.941 1.00 0.00 C HETATM 179 NH HHK A 10 -2.671 -0.348 -3.962 1.00 0.00 N HETATM 180 C HHK A 10 -3.687 -3.729 2.043 1.00 0.00 C HETATM 181 O HHK A 10 -3.940 -4.442 3.014 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -4.413 0.573 -2.532 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -4.021 -0.356 -1.099 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -3.740 -2.093 -3.419 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -2.506 -1.612 -2.271 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -1.950 -0.710 -4.586 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -2.974 0.622 -4.043 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -7.106 -2.997 -0.627 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.982 -2.062 0.850 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -5.537 -2.220 -2.419 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -6.260 -0.764 -3.074 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -7.485 -0.640 -1.157 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -6.008 -0.164 -0.345 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -4.384 -2.255 -0.514 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -5.049 -3.842 -0.184 1.00 0.00 H new HETATM 0 HA HHK A 10 -5.596 -2.805 2.159 1.00 0.00 H new HETATM 0 H HHK A 10 -4.053 -0.664 1.082 1.00 0.00 H new ATOM 197 N SER A 11 -2.577 -3.808 1.324 1.00 0.00 N ATOM 198 CA SER A 11 -1.544 -4.776 1.647 1.00 0.00 C ATOM 199 C SER A 11 -1.981 -6.175 1.205 1.00 0.00 C ATOM 200 O SER A 11 -2.991 -6.692 1.679 1.00 0.00 O ATOM 201 CB SER A 11 -1.228 -4.769 3.145 1.00 0.00 C ATOM 202 OG SER A 11 -1.266 -3.453 3.690 1.00 0.00 O ATOM 0 H SER A 11 -2.371 -3.217 0.519 1.00 0.00 H new ATOM 0 HA SER A 11 -0.637 -4.498 1.111 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.945 -5.400 3.670 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.241 -5.202 3.310 1.00 0.00 H new ATOM 0 HG SER A 11 -0.495 -3.321 4.280 1.00 0.00 H new ATOM 207 N CYS A 12 -1.198 -6.745 0.300 1.00 0.00 N ATOM 208 CA CYS A 12 -1.491 -8.074 -0.211 1.00 0.00 C ATOM 209 C CYS A 12 -2.821 -8.015 -0.966 1.00 0.00 C ATOM 210 O CYS A 12 -3.795 -8.651 -0.563 1.00 0.00 O ATOM 211 CB CYS A 12 -1.514 -9.118 0.906 1.00 0.00 C ATOM 212 SG CYS A 12 -0.462 -8.721 2.351 1.00 0.00 S ATOM 0 H CYS A 12 -0.362 -6.311 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.700 -8.387 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.542 -9.243 1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.196 -10.076 0.495 1.00 0.00 H new TER 216 CYS A 12