USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 Single : A 1 SER N :NH3+ 137:sc= 0.513 (180deg=-0.0166) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 1.16 K(o=1.2,f=-0.072) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.309 9.316 0.159 1.00 0.00 N ATOM 2 CA SER A 1 -3.426 8.497 1.374 1.00 0.00 C ATOM 3 C SER A 1 -2.969 7.064 1.107 1.00 0.00 C ATOM 4 O SER A 1 -2.999 6.603 -0.038 1.00 0.00 O ATOM 5 CB SER A 1 -4.861 8.536 1.896 1.00 0.00 C ATOM 6 OG SER A 1 -4.907 7.930 3.169 1.00 0.00 O ATOM 0 H1 SER A 1 -4.156 9.910 0.058 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.467 9.922 0.229 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.221 8.695 -0.671 1.00 0.00 H new ATOM 0 HA SER A 1 -2.773 8.911 2.142 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.211 9.567 1.958 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.526 8.015 1.207 1.00 0.00 H new ATOM 0 HG SER A 1 -5.826 7.954 3.510 1.00 0.00 H new ATOM 14 N TRP A 2 -2.524 6.359 2.154 1.00 0.00 N ATOM 15 CA TRP A 2 -2.177 4.943 2.057 1.00 0.00 C ATOM 16 C TRP A 2 -3.417 4.058 2.104 1.00 0.00 C ATOM 17 O TRP A 2 -4.111 4.013 3.115 1.00 0.00 O ATOM 18 CB TRP A 2 -1.185 4.512 3.143 1.00 0.00 C ATOM 19 CG TRP A 2 0.180 5.101 2.995 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.680 6.090 3.770 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.253 4.726 2.070 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.986 6.341 3.409 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.405 5.501 2.401 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.406 3.767 1.040 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.642 5.331 1.763 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.649 3.572 0.400 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.764 4.352 0.761 1.00 0.00 C ATOM 0 H TRP A 2 -2.396 6.754 3.085 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.692 4.814 1.089 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.586 4.792 4.117 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.102 3.425 3.133 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.139 6.604 4.551 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.570 7.060 3.836 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.556 3.173 0.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.489 5.943 2.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.745 2.821 -0.370 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.713 4.199 0.268 1.00 0.00 H new ATOM 38 N THR A 3 -3.627 3.286 1.034 1.00 0.00 N ATOM 39 CA THR A 3 -4.670 2.254 0.936 1.00 0.00 C ATOM 40 C THR A 3 -4.021 0.869 0.828 1.00 0.00 C ATOM 41 O THR A 3 -2.873 0.755 0.387 1.00 0.00 O ATOM 42 CB THR A 3 -5.605 2.573 -0.242 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.857 1.983 -0.001 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.116 2.065 -1.597 1.00 0.00 C ATOM 0 H THR A 3 -3.062 3.362 0.188 1.00 0.00 H new ATOM 0 HA THR A 3 -5.284 2.247 1.837 1.00 0.00 H new ATOM 0 HB THR A 3 -5.647 3.661 -0.299 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.461 2.182 -0.746 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.837 2.335 -2.369 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.151 2.516 -1.828 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.010 0.981 -1.562 1.00 0.00 H new ATOM 52 N TRP A 4 -4.742 -0.186 1.228 1.00 0.00 N ATOM 53 CA TRP A 4 -4.236 -1.565 1.220 1.00 0.00 C ATOM 54 C TRP A 4 -4.601 -2.269 -0.094 1.00 0.00 C ATOM 55 O TRP A 4 -5.750 -2.276 -0.530 1.00 0.00 O ATOM 56 CB TRP A 4 -4.698 -2.320 2.474 1.00 0.00 C ATOM 57 CG TRP A 4 -4.403 -3.797 2.517 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.240 -4.796 2.145 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.205 -4.465 3.016 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.613 -6.016 2.341 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.433 -5.866 3.037 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.950 -4.025 3.471 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.542 -6.761 3.650 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.036 -4.902 4.086 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.356 -6.263 4.218 1.00 0.00 C ATOM 0 H TRP A 4 -5.700 -0.106 1.569 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.147 -1.550 1.262 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.234 -1.854 3.343 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.775 -2.184 2.577 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.239 -4.662 1.757 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.978 -6.910 2.012 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.680 -2.987 3.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.764 -7.817 3.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.092 -4.529 4.455 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.693 -6.926 4.754 1.00 0.00 H new ATOM 76 N GLU A 5 -3.576 -2.808 -0.751 1.00 0.00 N ATOM 77 CA GLU A 5 -3.567 -3.363 -2.095 1.00 0.00 C ATOM 78 C GLU A 5 -3.108 -4.834 -2.053 1.00 0.00 C ATOM 79 O GLU A 5 -1.915 -5.151 -2.132 1.00 0.00 O ATOM 80 CB GLU A 5 -2.710 -2.428 -2.977 1.00 0.00 C ATOM 81 CG GLU A 5 -2.265 -2.967 -4.347 1.00 0.00 C ATOM 82 CD GLU A 5 -3.421 -3.421 -5.239 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.389 -2.641 -5.375 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.311 -4.542 -5.782 1.00 0.00 O ATOM 0 H GLU A 5 -2.655 -2.871 -0.317 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.560 -3.401 -2.542 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.273 -1.509 -3.142 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.817 -2.157 -2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.701 -2.192 -4.866 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.586 -3.806 -4.193 1.00 0.00 H new ATOM 91 N GLY A 6 -4.080 -5.755 -2.004 1.00 0.00 N ATOM 92 CA GLY A 6 -3.833 -7.195 -1.978 1.00 0.00 C ATOM 93 C GLY A 6 -3.258 -7.669 -0.645 1.00 0.00 C ATOM 94 O GLY A 6 -3.978 -8.175 0.215 1.00 0.00 O ATOM 0 H GLY A 6 -5.071 -5.513 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.766 -7.723 -2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.143 -7.456 -2.780 1.00 0.00 H new ATOM 98 N ASN A 7 -1.950 -7.442 -0.496 1.00 0.00 N ATOM 99 CA ASN A 7 -1.140 -7.707 0.692 1.00 0.00 C ATOM 100 C ASN A 7 -0.131 -6.570 0.999 1.00 0.00 C ATOM 101 O ASN A 7 0.680 -6.718 1.916 1.00 0.00 O ATOM 102 CB ASN A 7 -0.434 -9.072 0.528 1.00 0.00 C ATOM 103 CG ASN A 7 -0.241 -9.843 1.834 1.00 0.00 C ATOM 104 OD1 ASN A 7 -0.469 -11.039 1.901 1.00 0.00 O ATOM 105 ND2 ASN A 7 0.199 -9.205 2.897 1.00 0.00 N ATOM 0 H ASN A 7 -1.394 -7.042 -1.252 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.803 -7.744 1.556 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.013 -9.687 -0.161 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.541 -8.910 0.068 1.00 0.00 H new ATOM 0 HD21 ASN A 7 0.347 -9.711 3.770 1.00 0.00 H new ATOM 0 HD22 ASN A 7 0.392 -8.205 2.848 1.00 0.00 H new ATOM 112 N LYS A 8 -0.132 -5.464 0.235 1.00 0.00 N ATOM 113 CA LYS A 8 0.821 -4.346 0.366 1.00 0.00 C ATOM 114 C LYS A 8 0.077 -3.023 0.613 1.00 0.00 C ATOM 115 O LYS A 8 -1.137 -2.970 0.460 1.00 0.00 O ATOM 116 CB LYS A 8 1.698 -4.261 -0.899 1.00 0.00 C ATOM 117 CG LYS A 8 2.313 -5.608 -1.333 1.00 0.00 C ATOM 118 CD LYS A 8 3.373 -5.428 -2.430 1.00 0.00 C ATOM 119 CE LYS A 8 2.738 -5.003 -3.757 1.00 0.00 C ATOM 120 NZ LYS A 8 3.760 -4.737 -4.783 1.00 0.00 N ATOM 0 H LYS A 8 -0.813 -5.318 -0.510 1.00 0.00 H new ATOM 0 HA LYS A 8 1.466 -4.527 1.226 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.097 -3.868 -1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.502 -3.547 -0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.764 -6.096 -0.469 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.524 -6.267 -1.695 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.100 -4.679 -2.116 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.918 -6.362 -2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.065 -5.786 -4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.134 -4.109 -3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.296 -4.452 -5.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.387 -3.973 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.320 -5.598 -4.947 1.00 0.00 H new ATOM 134 N TRP A 9 0.779 -1.935 0.949 1.00 0.00 N ATOM 135 CA TRP A 9 0.202 -0.574 1.004 1.00 0.00 C ATOM 136 C TRP A 9 0.586 0.194 -0.270 1.00 0.00 C ATOM 137 O TRP A 9 1.681 -0.009 -0.793 1.00 0.00 O ATOM 138 CB TRP A 9 0.671 0.177 2.267 1.00 0.00 C ATOM 139 CG TRP A 9 0.259 -0.420 3.579 1.00 0.00 C ATOM 140 CD1 TRP A 9 1.023 -1.198 4.374 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.986 -0.206 4.305 1.00 0.00 C ATOM 142 NE1 TRP A 9 0.346 -1.457 5.548 1.00 0.00 N ATOM 143 CE2 TRP A 9 -0.873 -0.815 5.584 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.162 0.523 4.035 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.867 -0.687 6.565 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.171 0.655 5.005 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.023 0.056 6.268 1.00 0.00 C ATOM 0 H TRP A 9 1.769 -1.967 1.193 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.884 -0.651 1.059 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.759 0.240 2.245 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.292 1.198 2.220 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.010 -1.561 4.129 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.704 -2.050 6.297 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.290 0.987 3.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.746 -1.151 7.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.064 1.219 4.779 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -3.799 0.167 7.011 1.00 0.00 H new ATOM 158 N THR A 10 -0.277 1.093 -0.756 1.00 0.00 N ATOM 159 CA THR A 10 0.025 1.991 -1.893 1.00 0.00 C ATOM 160 C THR A 10 -0.548 3.400 -1.698 1.00 0.00 C ATOM 161 O THR A 10 -1.440 3.597 -0.869 1.00 0.00 O ATOM 162 CB THR A 10 -0.440 1.347 -3.208 1.00 0.00 C ATOM 163 OG1 THR A 10 0.109 2.055 -4.292 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.956 1.298 -3.403 1.00 0.00 C ATOM 0 H THR A 10 -1.213 1.224 -0.373 1.00 0.00 H new ATOM 0 HA THR A 10 1.106 2.123 -1.941 1.00 0.00 H new ATOM 0 HB THR A 10 -0.094 0.314 -3.159 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.184 1.645 -5.133 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.185 0.826 -4.359 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.408 0.721 -2.596 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.357 2.311 -3.393 1.00 0.00 H new ATOM 172 N TRP A 11 0.000 4.383 -2.423 1.00 0.00 N ATOM 173 CA TRP A 11 -0.368 5.802 -2.321 1.00 0.00 C ATOM 174 C TRP A 11 -1.398 6.147 -3.408 1.00 0.00 C ATOM 175 O TRP A 11 -1.312 5.669 -4.540 1.00 0.00 O ATOM 176 CB TRP A 11 0.875 6.719 -2.371 1.00 0.00 C ATOM 177 CG TRP A 11 0.580 8.165 -2.079 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.248 9.117 -2.983 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.511 8.818 -0.777 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.072 10.290 -2.323 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.021 10.145 -0.955 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.784 8.406 0.544 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.260 10.994 0.127 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.523 9.252 1.639 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.019 10.534 1.434 1.00 0.00 C ATOM 0 H TRP A 11 0.730 4.210 -3.114 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.830 5.979 -1.350 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.610 6.357 -1.653 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.330 6.644 -3.359 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.235 8.981 -4.054 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.343 11.155 -2.791 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.200 7.425 0.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.655 11.985 -0.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.740 8.915 2.642 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.250 11.165 2.280 1.00 0.00 H new ATOM 196 N LYS A 12 -2.346 7.023 -3.063 1.00 0.00 N ATOM 197 CA LYS A 12 -3.449 7.515 -3.899 1.00 0.00 C ATOM 198 C LYS A 12 -3.712 8.996 -3.576 1.00 0.00 C ATOM 199 O LYS A 12 -3.151 9.553 -2.642 1.00 0.00 O ATOM 200 CB LYS A 12 -4.722 6.674 -3.640 1.00 0.00 C ATOM 201 CG LYS A 12 -4.817 5.351 -4.425 1.00 0.00 C ATOM 202 CD LYS A 12 -6.293 4.926 -4.520 1.00 0.00 C ATOM 203 CE LYS A 12 -6.487 3.645 -5.334 1.00 0.00 C ATOM 204 NZ LYS A 12 -7.908 3.255 -5.374 1.00 0.00 N ATOM 0 H LYS A 12 -2.366 7.436 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.179 7.421 -4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.776 6.448 -2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.593 7.283 -3.882 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.397 5.475 -5.423 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.234 4.576 -3.928 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.689 4.777 -3.516 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.870 5.731 -4.974 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.119 3.795 -6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.897 2.839 -4.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.013 2.384 -5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.250 3.090 -4.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.465 4.016 -5.813 1.00 0.00 H new HETATM 218 N NH2 A 13 -4.591 9.662 -4.309 1.00 0.00 N TER 221 NH2 A 13