USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 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+ 138:sc= 1.04 (180deg=0.601) 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 -135:sc= 1.43! USER MOD Single : A 10 LYS NZ :NH3+ 162:sc= -17.1! (180deg=-19.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -6.169 -8.090 0.740 1.00 0.00 N ATOM 2 CA TYR A 1 -4.903 -8.115 0.028 1.00 0.00 C ATOM 3 C TYR A 1 -3.909 -7.126 0.643 1.00 0.00 C ATOM 4 O TYR A 1 -4.124 -6.635 1.751 1.00 0.00 O ATOM 5 CB TYR A 1 -5.216 -7.679 -1.405 1.00 0.00 C ATOM 6 CG TYR A 1 -6.602 -7.054 -1.577 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.810 -5.733 -1.235 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.644 -7.810 -2.074 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.115 -5.145 -1.399 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.948 -7.224 -2.239 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.119 -5.919 -1.892 1.00 0.00 C ATOM 12 OH TYR A 1 -10.351 -5.364 -2.046 1.00 0.00 O ATOM 0 H1 TYR A 1 -6.952 -8.123 0.057 1.00 0.00 H new ATOM 0 H2 TYR A 1 -6.227 -8.913 1.374 1.00 0.00 H new ATOM 0 H3 TYR A 1 -6.235 -7.216 1.300 1.00 0.00 H new ATOM 0 HA TYR A 1 -4.456 -9.108 0.075 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.462 -6.961 -1.728 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -5.135 -8.544 -2.063 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.995 -5.141 -0.845 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.480 -8.844 -2.340 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.292 -4.113 -1.136 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.771 -7.805 -2.629 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.968 -6.033 -2.408 1.00 0.00 H new ATOM 24 N CYS A 2 -2.846 -6.862 -0.102 1.00 0.00 N ATOM 25 CA CYS A 2 -1.820 -5.942 0.358 1.00 0.00 C ATOM 26 C CYS A 2 -2.160 -4.545 -0.165 1.00 0.00 C ATOM 27 O CYS A 2 -3.012 -4.396 -1.040 1.00 0.00 O ATOM 28 CB CYS A 2 -0.424 -6.390 -0.077 1.00 0.00 C ATOM 29 SG CYS A 2 -0.095 -8.180 0.117 1.00 0.00 S ATOM 0 H CYS A 2 -2.673 -7.269 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.802 -5.927 1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.281 -6.120 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.316 -5.835 0.499 1.00 0.00 H new ATOM 34 N LYS A 3 -1.478 -3.557 0.394 1.00 0.00 N ATOM 35 CA LYS A 3 -1.696 -2.177 -0.004 1.00 0.00 C ATOM 36 C LYS A 3 -0.399 -1.388 0.170 1.00 0.00 C ATOM 37 O LYS A 3 0.308 -1.559 1.164 1.00 0.00 O ATOM 38 CB LYS A 3 -2.885 -1.582 0.755 1.00 0.00 C ATOM 39 CG LYS A 3 -2.864 -2.006 2.226 1.00 0.00 C ATOM 40 CD LYS A 3 -3.843 -1.167 3.051 1.00 0.00 C ATOM 41 CE LYS A 3 -4.647 -2.050 4.009 1.00 0.00 C ATOM 42 NZ LYS A 3 -5.590 -1.229 4.799 1.00 0.00 N ATOM 0 H LYS A 3 -0.773 -3.685 1.120 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.962 -2.123 -1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.858 -0.495 0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.816 -1.908 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.125 -3.061 2.308 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.856 -1.894 2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.295 -0.414 3.617 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.522 -0.634 2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.196 -2.804 3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.970 -2.582 4.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.128 -1.842 5.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.059 -0.526 5.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.247 -0.741 4.157 1.00 0.00 H new ATOM 55 N GLU A 4 -0.122 -0.540 -0.809 1.00 0.00 N ATOM 56 CA GLU A 4 1.079 0.276 -0.775 1.00 0.00 C ATOM 57 C GLU A 4 0.730 1.722 -0.416 1.00 0.00 C ATOM 58 O GLU A 4 1.553 2.622 -0.574 1.00 0.00 O ATOM 59 CB GLU A 4 1.836 0.201 -2.131 1.00 0.00 C ATOM 60 CG GLU A 4 1.849 -1.179 -2.869 1.00 0.00 C ATOM 61 CD GLU A 4 2.900 -1.411 -3.957 1.00 0.00 C ATOM 62 OE1 GLU A 4 3.006 -2.470 -4.565 1.00 0.00 O ATOM 0 H GLU A 4 -0.709 -0.400 -1.631 1.00 0.00 H new ATOM 0 HA GLU A 4 1.742 -0.115 -0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.398 0.939 -2.803 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.870 0.501 -1.958 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.973 -1.957 -2.116 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.867 -1.324 -3.319 1.00 0.00 H new ATOM 69 N PHE A 5 -0.493 1.900 0.062 1.00 0.00 N ATOM 70 CA PHE A 5 -0.962 3.220 0.446 1.00 0.00 C ATOM 71 C PHE A 5 -0.579 4.266 -0.604 1.00 0.00 C ATOM 72 O PHE A 5 -0.408 3.937 -1.777 1.00 0.00 O ATOM 73 CB PHE A 5 -0.282 3.569 1.770 1.00 0.00 C ATOM 74 CG PHE A 5 -0.434 2.496 2.851 1.00 0.00 C ATOM 75 CD1 PHE A 5 0.241 1.322 2.741 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.244 2.717 3.920 1.00 0.00 C ATOM 77 CE1 PHE A 5 0.099 0.325 3.744 1.00 0.00 C ATOM 78 CE2 PHE A 5 -1.387 1.723 4.922 1.00 0.00 C ATOM 79 CZ PHE A 5 -0.712 0.546 4.813 1.00 0.00 C ATOM 0 H PHE A 5 -1.173 1.151 0.192 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.048 3.217 0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.779 3.738 1.588 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.695 4.506 2.143 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.885 1.146 1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.780 3.651 4.007 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.635 -0.608 3.657 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.031 1.900 5.771 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.820 -0.212 5.575 1.00 0.00 H new HETATM 89 N DTR A 6 -0.453 5.501 -0.142 1.00 0.00 N HETATM 90 CA DTR A 6 -0.092 6.596 -1.027 1.00 0.00 C HETATM 91 CB DTR A 6 -1.090 6.561 -2.186 1.00 0.00 C HETATM 92 CG DTR A 6 -2.438 5.931 -1.827 1.00 0.00 C HETATM 93 CD1 DTR A 6 -3.298 6.310 -0.873 1.00 0.00 C HETATM 94 NE1 DTR A 6 -4.413 5.498 -0.844 1.00 0.00 N HETATM 95 CE2 DTR A 6 -4.256 4.542 -1.842 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -5.111 3.496 -2.213 1.00 0.00 C HETATM 97 CH2 DTR A 6 -4.680 2.686 -3.268 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -3.460 2.946 -3.883 1.00 0.00 C HETATM 99 CE3 DTR A 6 -2.595 3.986 -3.525 1.00 0.00 C HETATM 100 CD2 DTR A 6 -3.049 4.787 -2.461 1.00 0.00 C HETATM 101 C DTR A 6 1.355 6.384 -1.474 1.00 0.00 C HETATM 102 O DTR A 6 2.244 7.145 -1.096 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -3.156 2.294 -4.702 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -6.061 3.323 -1.707 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -5.298 1.854 -3.607 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -1.645 4.162 -4.030 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -5.206 5.583 -0.208 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -3.137 7.155 -0.203 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -1.258 7.579 -2.538 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -0.650 6.006 -3.014 1.00 0.00 H new HETATM 0 HA DTR A 6 -0.141 7.577 -0.554 1.00 0.00 H new HETATM 113 N IAM A 7 1.547 5.346 -2.277 1.00 0.00 N HETATM 114 CA IAM A 7 2.872 5.025 -2.781 1.00 0.00 C HETATM 115 CB IAM A 7 3.172 6.011 -3.911 1.00 0.00 C HETATM 116 CG IAM A 7 2.700 5.541 -5.288 1.00 0.00 C HETATM 117 CD1 IAM A 7 3.329 4.505 -5.905 1.00 0.00 C HETATM 118 CE1 IAM A 7 2.890 4.067 -7.183 1.00 0.00 C HETATM 119 CZ IAM A 7 1.841 4.685 -7.791 1.00 0.00 C HETATM 120 CE2 IAM A 7 1.211 5.721 -7.173 1.00 0.00 C HETATM 121 CD2 IAM A 7 1.651 6.157 -5.895 1.00 0.00 C HETATM 122 CT IAM A 7 1.365 4.211 -9.174 1.00 0.00 C HETATM 123 NH IAM A 7 0.824 2.839 -9.063 1.00 0.00 N HETATM 124 CI IAM A 7 -0.166 2.516 -8.012 1.00 0.00 C HETATM 125 CK1 IAM A 7 -0.461 1.003 -8.031 1.00 0.00 C HETATM 126 CK2 IAM A 7 -1.465 3.297 -8.275 1.00 0.00 C HETATM 127 C IAM A 7 3.928 5.185 -1.686 1.00 0.00 C HETATM 128 O IAM A 7 4.939 5.855 -1.888 1.00 0.00 O HETATM 0 HK23 IAM A 7 -1.256 4.367 -8.261 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -1.866 3.019 -9.250 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -2.195 3.060 -7.501 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -0.861 0.723 -9.005 1.00 0.00 H new HETATM 0 HK12 IAM A 7 0.460 0.450 -7.844 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.190 0.765 -7.257 1.00 0.00 H new HETATM 0 HT2 IAM A 7 0.600 4.886 -9.558 1.00 0.00 H new HETATM 0 HT1 IAM A 7 2.193 4.231 -9.883 1.00 0.00 H new HETATM 0 HI IAM A 7 0.234 2.795 -7.037 1.00 0.00 H new HETATM 0 HH IAM A 7 1.134 2.115 -9.711 1.00 0.00 H new HETATM 0 HE2 IAM A 7 0.370 6.216 -7.658 1.00 0.00 H new HETATM 0 HE1 IAM A 7 3.393 3.236 -7.677 1.00 0.00 H new HETATM 0 HD2 IAM A 7 1.147 6.987 -5.400 1.00 0.00 H new HETATM 0 HD1 IAM A 7 4.170 4.011 -5.419 1.00 0.00 H new HETATM 0 HB1 IAM A 7 2.698 6.965 -3.682 1.00 0.00 H new HETATM 0 HB IAM A 7 4.247 6.190 -3.948 1.00 0.00 H new HETATM 0 HA IAM A 7 2.899 3.991 -3.126 1.00 0.00 H new ATOM 147 N THR A 8 3.659 4.559 -0.551 1.00 0.00 N ATOM 148 CA THR A 8 4.574 4.624 0.576 1.00 0.00 C ATOM 149 C THR A 8 4.869 3.220 1.104 1.00 0.00 C ATOM 150 O THR A 8 5.053 2.286 0.327 1.00 0.00 O ATOM 151 CB THR A 8 3.964 5.553 1.629 1.00 0.00 C ATOM 152 OG1 THR A 8 4.936 5.585 2.670 1.00 0.00 O ATOM 153 CG2 THR A 8 2.724 4.951 2.292 1.00 0.00 C ATOM 0 H THR A 8 2.819 4.003 -0.387 1.00 0.00 H new ATOM 0 HA THR A 8 5.538 5.036 0.278 1.00 0.00 H new ATOM 0 HB THR A 8 3.701 6.504 1.166 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.490 5.483 3.537 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.331 5.650 3.030 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.964 4.757 1.535 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.992 4.016 2.784 1.00 0.00 H new ATOM 161 N PHE A 9 4.906 3.114 2.425 1.00 0.00 N ATOM 162 CA PHE A 9 5.177 1.839 3.067 1.00 0.00 C ATOM 163 C PHE A 9 4.157 0.783 2.638 1.00 0.00 C ATOM 164 O PHE A 9 3.033 1.115 2.265 1.00 0.00 O ATOM 165 CB PHE A 9 5.057 2.063 4.576 1.00 0.00 C ATOM 166 CG PHE A 9 3.903 2.984 4.978 1.00 0.00 C ATOM 167 CD1 PHE A 9 2.629 2.505 5.008 1.00 0.00 C ATOM 168 CD2 PHE A 9 4.150 4.280 5.306 1.00 0.00 C ATOM 169 CE1 PHE A 9 1.558 3.360 5.382 1.00 0.00 C ATOM 170 CE2 PHE A 9 3.079 5.134 5.680 1.00 0.00 C ATOM 171 CZ PHE A 9 1.807 4.656 5.710 1.00 0.00 C ATOM 0 H PHE A 9 4.753 3.891 3.068 1.00 0.00 H new ATOM 0 HA PHE A 9 6.169 1.484 2.786 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.927 1.099 5.067 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.991 2.485 4.946 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.433 1.475 4.748 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.161 4.660 5.282 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.547 2.981 5.406 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.275 6.164 5.941 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.993 5.306 5.995 1.00 0.00 H new ATOM 181 N LYS A 10 4.585 -0.470 2.708 1.00 0.00 N ATOM 182 CA LYS A 10 3.724 -1.578 2.331 1.00 0.00 C ATOM 183 C LYS A 10 3.196 -2.259 3.595 1.00 0.00 C ATOM 184 O LYS A 10 3.925 -2.412 4.574 1.00 0.00 O ATOM 185 CB LYS A 10 4.456 -2.527 1.380 1.00 0.00 C ATOM 186 CG LYS A 10 5.102 -1.758 0.227 1.00 0.00 C ATOM 187 CD LYS A 10 4.358 -2.008 -1.086 1.00 0.00 C ATOM 188 CE LYS A 10 5.335 -2.142 -2.254 1.00 0.00 C ATOM 189 NZ LYS A 10 4.716 -1.654 -3.506 1.00 0.00 N ATOM 0 H LYS A 10 5.517 -0.742 3.020 1.00 0.00 H new ATOM 0 HA LYS A 10 2.858 -1.217 1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.221 -3.078 1.928 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.756 -3.262 0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.102 -0.691 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.144 -2.061 0.122 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.760 -2.915 -1.002 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.667 -1.187 -1.278 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.242 -1.574 -2.044 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.631 -3.184 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.458 -1.463 -4.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.066 -2.376 -3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.188 -0.779 -3.314 1.00 0.00 H new ATOM 201 N SER A 11 1.931 -2.652 3.533 1.00 0.00 N ATOM 202 CA SER A 11 1.297 -3.314 4.659 1.00 0.00 C ATOM 203 C SER A 11 1.285 -4.827 4.437 1.00 0.00 C ATOM 204 O SER A 11 1.818 -5.582 5.251 1.00 0.00 O ATOM 205 CB SER A 11 -0.132 -2.758 4.878 1.00 0.00 C ATOM 206 OG SER A 11 -1.092 -3.784 5.148 1.00 0.00 O ATOM 0 H SER A 11 1.329 -2.524 2.720 1.00 0.00 H new ATOM 0 HA SER A 11 1.870 -3.111 5.564 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.119 -2.052 5.708 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.440 -2.203 3.992 1.00 0.00 H new ATOM 0 HG SER A 11 -1.975 -3.379 5.280 1.00 0.00 H new ATOM 212 N CYS A 12 0.673 -5.227 3.333 1.00 0.00 N ATOM 213 CA CYS A 12 0.583 -6.637 2.995 1.00 0.00 C ATOM 214 C CYS A 12 0.264 -7.418 4.271 1.00 0.00 C ATOM 215 O CYS A 12 0.025 -6.767 5.395 1.00 0.00 O ATOM 216 CB CYS A 12 1.862 -7.139 2.322 1.00 0.00 C ATOM 217 SG CYS A 12 1.609 -8.452 1.074 1.00 0.00 S ATOM 0 H CYS A 12 0.234 -4.599 2.660 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.215 -6.790 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.360 -6.295 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.537 -7.514 3.091 1.00 0.00 H new TER 222 CYS A 12