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+ -170:sc= -0.348 (180deg=-0.598) 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+ -170:sc= -21.1! (180deg=-22.1!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.120 -6.491 -0.682 1.00 0.00 N ATOM 2 CA TYR A 1 1.357 -6.545 0.078 1.00 0.00 C ATOM 3 C TYR A 1 2.011 -5.164 0.159 1.00 0.00 C ATOM 4 O TYR A 1 2.487 -4.758 1.218 1.00 0.00 O ATOM 5 CB TYR A 1 2.284 -7.490 -0.688 1.00 0.00 C ATOM 6 CG TYR A 1 2.702 -8.729 0.104 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.234 -8.592 1.369 1.00 0.00 C ATOM 8 CD2 TYR A 1 2.545 -9.985 -0.447 1.00 0.00 C ATOM 9 CE1 TYR A 1 3.628 -9.760 2.116 1.00 0.00 C ATOM 10 CE2 TYR A 1 2.938 -11.152 0.300 1.00 0.00 C ATOM 11 CZ TYR A 1 3.461 -10.982 1.544 1.00 0.00 C ATOM 12 OH TYR A 1 3.832 -12.084 2.248 1.00 0.00 O ATOM 0 H1 TYR A 1 -0.389 -7.392 -0.582 1.00 0.00 H new ATOM 0 H2 TYR A 1 -0.474 -5.716 -0.324 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.336 -6.325 -1.686 1.00 0.00 H new ATOM 0 HA TYR A 1 1.166 -6.883 1.097 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.786 -7.808 -1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 1 3.179 -6.943 -0.985 1.00 0.00 H new ATOM 0 HD1 TYR A 1 3.355 -7.609 1.800 1.00 0.00 H new ATOM 0 HD2 TYR A 1 2.128 -10.092 -1.437 1.00 0.00 H new ATOM 0 HE1 TYR A 1 4.046 -9.667 3.107 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.820 -12.141 -0.119 1.00 0.00 H new ATOM 0 HH TYR A 1 3.654 -12.887 1.716 1.00 0.00 H new ATOM 21 N CYS A 2 2.013 -4.479 -0.976 1.00 0.00 N ATOM 22 CA CYS A 2 2.600 -3.151 -1.047 1.00 0.00 C ATOM 23 C CYS A 2 2.091 -2.335 0.143 1.00 0.00 C ATOM 24 O CYS A 2 2.735 -2.288 1.189 1.00 0.00 O ATOM 25 CB CYS A 2 2.294 -2.467 -2.381 1.00 0.00 C ATOM 26 SG CYS A 2 3.601 -2.636 -3.649 1.00 0.00 S ATOM 0 H CYS A 2 1.618 -4.818 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 2 3.686 -3.228 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.366 -2.878 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.120 -1.407 -2.198 1.00 0.00 H new ATOM 30 N LYS A 3 0.938 -1.712 -0.057 1.00 0.00 N ATOM 31 CA LYS A 3 0.334 -0.902 0.987 1.00 0.00 C ATOM 32 C LYS A 3 1.310 0.204 1.395 1.00 0.00 C ATOM 33 O LYS A 3 2.498 0.136 1.081 1.00 0.00 O ATOM 34 CB LYS A 3 -0.122 -1.782 2.152 1.00 0.00 C ATOM 35 CG LYS A 3 -1.393 -2.555 1.790 1.00 0.00 C ATOM 36 CD LYS A 3 -1.217 -4.051 2.054 1.00 0.00 C ATOM 37 CE LYS A 3 -1.620 -4.405 3.487 1.00 0.00 C ATOM 38 NZ LYS A 3 -2.331 -5.705 3.519 1.00 0.00 N ATOM 0 H LYS A 3 0.407 -1.752 -0.927 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.567 -0.413 0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.671 -2.482 2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.306 -1.163 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.232 -2.175 2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.635 -2.393 0.740 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.823 -4.622 1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.178 -4.334 1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.733 -4.453 4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.261 -3.623 3.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.598 -5.931 4.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.187 -5.647 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.708 -6.451 3.149 1.00 0.00 H new ATOM 47 N PHE A 4 0.775 1.195 2.092 1.00 0.00 N ATOM 48 CA PHE A 4 1.582 2.313 2.548 1.00 0.00 C ATOM 49 C PHE A 4 2.577 2.745 1.468 1.00 0.00 C ATOM 50 O PHE A 4 3.773 2.477 1.579 1.00 0.00 O ATOM 51 CB PHE A 4 2.358 1.832 3.777 1.00 0.00 C ATOM 52 CG PHE A 4 2.986 0.446 3.612 1.00 0.00 C ATOM 53 CD1 PHE A 4 2.250 -0.668 3.867 1.00 0.00 C ATOM 54 CD2 PHE A 4 4.280 0.330 3.214 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.832 -1.954 3.715 1.00 0.00 C ATOM 56 CE2 PHE A 4 4.864 -0.957 3.062 1.00 0.00 C ATOM 57 CZ PHE A 4 4.127 -2.070 3.316 1.00 0.00 C ATOM 0 H PHE A 4 -0.210 1.247 2.352 1.00 0.00 H new ATOM 0 HA PHE A 4 0.943 3.165 2.778 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.145 2.552 4.002 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.686 1.816 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.222 -0.575 4.185 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.865 1.216 3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.247 -2.839 3.916 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.892 -1.050 2.745 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.570 -3.048 3.201 1.00 0.00 H new ATOM 66 N GLU A 5 2.046 3.409 0.452 1.00 0.00 N ATOM 67 CA GLU A 5 2.872 3.881 -0.646 1.00 0.00 C ATOM 68 C GLU A 5 3.085 5.392 -0.538 1.00 0.00 C ATOM 69 O GLU A 5 3.966 5.947 -1.193 1.00 0.00 O ATOM 70 CB GLU A 5 2.255 3.511 -1.996 1.00 0.00 C ATOM 71 CG GLU A 5 1.529 2.166 -1.916 1.00 0.00 C ATOM 72 CD GLU A 5 1.446 1.505 -3.295 1.00 0.00 C ATOM 73 OE1 GLU A 5 2.447 1.471 -4.026 1.00 0.00 O ATOM 0 H GLU A 5 1.054 3.631 0.366 1.00 0.00 H new ATOM 0 HA GLU A 5 3.843 3.390 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.556 4.288 -2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.035 3.463 -2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.052 1.507 -1.224 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.525 2.314 -1.518 1.00 0.00 H new HETATM 80 N DTR A 6 2.266 6.014 0.297 1.00 0.00 N HETATM 81 CA DTR A 6 2.352 7.450 0.500 1.00 0.00 C HETATM 82 CB DTR A 6 2.752 7.693 1.956 1.00 0.00 C HETATM 83 CG DTR A 6 3.449 6.502 2.618 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.083 5.844 3.726 1.00 0.00 C HETATM 85 NE1 DTR A 6 3.961 4.819 4.019 1.00 0.00 N HETATM 86 CE2 DTR A 6 4.947 4.825 3.039 1.00 0.00 C HETATM 87 CZ2 DTR A 6 6.057 3.985 2.893 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.886 4.235 1.792 1.00 0.00 C HETATM 89 CZ3 DTR A 6 6.577 5.275 0.921 1.00 0.00 C HETATM 90 CE3 DTR A 6 5.471 6.121 1.053 1.00 0.00 C HETATM 91 CD2 DTR A 6 4.654 5.852 2.164 1.00 0.00 C HETATM 92 C DTR A 6 0.972 8.051 0.230 1.00 0.00 C HETATM 93 O DTR A 6 0.540 8.962 0.934 1.00 0.00 O HETATM 0 HZ3 DTR A 6 7.244 5.442 0.076 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.265 3.180 3.598 1.00 0.00 H new HETATM 0 HH2 DTR A 6 7.768 3.618 1.619 1.00 0.00 H new HETATM 0 HE3 DTR A 6 5.259 6.926 0.349 1.00 0.00 H new HETATM 0 HE1 DTR A 6 3.898 4.176 4.809 1.00 0.00 H new HETATM 0 HD1 DTR A 6 2.203 6.087 4.321 1.00 0.00 H new HETATM 0 HB3 DTR A 6 3.413 8.558 2.001 1.00 0.00 H new HETATM 0 HB2 DTR A 6 1.860 7.944 2.530 1.00 0.00 H new HETATM 0 HA DTR A 6 3.085 7.907 -0.165 1.00 0.00 H new HETATM 104 N IAM A 7 0.321 7.517 -0.794 1.00 0.00 N HETATM 105 CA IAM A 7 -1.002 7.991 -1.167 1.00 0.00 C HETATM 106 CB IAM A 7 -1.276 7.481 -2.583 1.00 0.00 C HETATM 107 CG IAM A 7 -2.763 7.362 -2.925 1.00 0.00 C HETATM 108 CD1 IAM A 7 -3.412 6.182 -2.733 1.00 0.00 C HETATM 109 CE1 IAM A 7 -4.793 6.072 -3.049 1.00 0.00 C HETATM 110 CZ IAM A 7 -5.464 7.146 -3.543 1.00 0.00 C HETATM 111 CE2 IAM A 7 -4.815 8.326 -3.734 1.00 0.00 C HETATM 112 CD2 IAM A 7 -3.434 8.435 -3.418 1.00 0.00 C HETATM 113 CT IAM A 7 -6.961 7.027 -3.885 1.00 0.00 C HETATM 114 NH IAM A 7 -7.110 6.555 -5.278 1.00 0.00 N HETATM 115 CI IAM A 7 -6.562 5.242 -5.678 1.00 0.00 C HETATM 116 CK1 IAM A 7 -5.786 5.390 -7.002 1.00 0.00 C HETATM 117 CK2 IAM A 7 -7.697 4.221 -5.859 1.00 0.00 C HETATM 118 C IAM A 7 -2.070 7.436 -0.222 1.00 0.00 C HETATM 119 O IAM A 7 -2.818 8.196 0.389 1.00 0.00 O HETATM 0 HK23 IAM A 7 -8.238 4.108 -4.920 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -8.381 4.571 -6.632 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -7.278 3.259 -6.154 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -6.458 5.755 -7.779 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -4.969 6.099 -6.867 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -5.382 4.422 -7.297 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -7.448 6.333 -3.200 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -7.451 7.993 -3.762 1.00 0.00 H new HETATM 0 HN2 IAM A 7 0.865 6.955 -1.449 1.00 0.00 H new HETATM 0 HI IAM A 7 -5.891 4.887 -4.896 1.00 0.00 H new HETATM 0 HH IAM A 7 -7.592 7.136 -5.964 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -5.354 9.187 -4.129 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -5.314 5.127 -2.895 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -2.913 9.380 -3.571 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -2.873 5.321 -2.337 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -0.802 8.153 -3.298 1.00 0.00 H new HETATM 0 HB IAM A 7 -0.807 6.505 -2.704 1.00 0.00 H new HETATM 0 HA IAM A 7 -1.037 9.079 -1.112 1.00 0.00 H new ATOM 138 N THR A 8 -2.104 6.114 -0.132 1.00 0.00 N ATOM 139 CA THR A 8 -3.068 5.448 0.728 1.00 0.00 C ATOM 140 C THR A 8 -2.723 3.964 0.867 1.00 0.00 C ATOM 141 O THR A 8 -1.904 3.440 0.112 1.00 0.00 O ATOM 142 CB THR A 8 -4.465 5.698 0.156 1.00 0.00 C ATOM 143 OG1 THR A 8 -5.293 5.831 1.307 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.028 4.472 -0.566 1.00 0.00 C ATOM 0 H THR A 8 -1.480 5.487 -0.640 1.00 0.00 H new ATOM 0 HA THR A 8 -3.040 5.851 1.740 1.00 0.00 H new ATOM 0 HB THR A 8 -4.430 6.542 -0.532 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.217 5.997 1.027 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.021 4.702 -0.953 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.370 4.202 -1.392 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.095 3.638 0.132 1.00 0.00 H new ATOM 152 N PHE A 9 -3.363 3.328 1.837 1.00 0.00 N ATOM 153 CA PHE A 9 -3.136 1.915 2.083 1.00 0.00 C ATOM 154 C PHE A 9 -3.625 1.067 0.909 1.00 0.00 C ATOM 155 O PHE A 9 -4.667 0.418 0.999 1.00 0.00 O ATOM 156 CB PHE A 9 -3.935 1.544 3.335 1.00 0.00 C ATOM 157 CG PHE A 9 -3.841 2.574 4.460 1.00 0.00 C ATOM 158 CD1 PHE A 9 -2.648 2.812 5.069 1.00 0.00 C ATOM 159 CD2 PHE A 9 -4.953 3.252 4.856 1.00 0.00 C ATOM 160 CE1 PHE A 9 -2.562 3.770 6.113 1.00 0.00 C ATOM 161 CE2 PHE A 9 -4.866 4.209 5.903 1.00 0.00 C ATOM 162 CZ PHE A 9 -3.672 4.447 6.509 1.00 0.00 C ATOM 0 H PHE A 9 -4.039 3.766 2.462 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.070 1.727 2.211 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.982 1.415 3.061 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.582 0.582 3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.766 2.272 4.758 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.901 3.063 4.375 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.614 3.961 6.593 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.748 4.747 6.217 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.606 5.174 7.305 1.00 0.00 H new ATOM 171 N LYS A 10 -2.851 1.099 -0.166 1.00 0.00 N ATOM 172 CA LYS A 10 -3.194 0.342 -1.358 1.00 0.00 C ATOM 173 C LYS A 10 -2.188 -0.796 -1.541 1.00 0.00 C ATOM 174 O LYS A 10 -0.981 -0.558 -1.590 1.00 0.00 O ATOM 175 CB LYS A 10 -3.302 1.269 -2.571 1.00 0.00 C ATOM 176 CG LYS A 10 -1.925 1.535 -3.182 1.00 0.00 C ATOM 177 CD LYS A 10 -1.970 2.731 -4.134 1.00 0.00 C ATOM 178 CE LYS A 10 -0.588 3.014 -4.726 1.00 0.00 C ATOM 179 NZ LYS A 10 0.275 1.814 -4.624 1.00 0.00 N ATOM 0 H LYS A 10 -1.987 1.637 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.177 -0.115 -1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.955 0.820 -3.319 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.760 2.212 -2.273 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.202 1.724 -2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.585 0.650 -3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.680 2.534 -4.937 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.328 3.611 -3.601 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.687 3.311 -5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.124 3.849 -4.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.253 2.068 -4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.247 1.448 -3.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.069 1.083 -5.278 1.00 0.00 H new ATOM 191 N SER A 11 -2.719 -2.004 -1.638 1.00 0.00 N ATOM 192 CA SER A 11 -1.881 -3.178 -1.816 1.00 0.00 C ATOM 193 C SER A 11 -1.405 -3.266 -3.266 1.00 0.00 C ATOM 194 O SER A 11 -1.901 -2.547 -4.132 1.00 0.00 O ATOM 195 CB SER A 11 -2.630 -4.453 -1.424 1.00 0.00 C ATOM 196 OG SER A 11 -3.833 -4.617 -2.169 1.00 0.00 O ATOM 0 H SER A 11 -3.720 -2.197 -1.597 1.00 0.00 H new ATOM 0 HA SER A 11 -1.014 -3.082 -1.162 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.984 -5.316 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.864 -4.423 -0.360 1.00 0.00 H new ATOM 0 HG SER A 11 -4.280 -5.443 -1.890 1.00 0.00 H new ATOM 201 N CYS A 12 -0.450 -4.157 -3.490 1.00 0.00 N ATOM 202 CA CYS A 12 0.099 -4.350 -4.821 1.00 0.00 C ATOM 203 C CYS A 12 -0.649 -5.507 -5.486 1.00 0.00 C ATOM 204 O CYS A 12 -1.797 -5.352 -5.898 1.00 0.00 O ATOM 205 CB CYS A 12 1.609 -4.595 -4.781 1.00 0.00 C ATOM 206 SG CYS A 12 2.632 -3.173 -5.314 1.00 0.00 S ATOM 0 H CYS A 12 -0.042 -4.754 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.040 -3.443 -5.409 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.892 -4.867 -3.764 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.841 -5.450 -5.416 1.00 0.00 H new TER 210 CYS A 12