USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 102 hydrogens (0 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+ -121:sc= 0.406 (180deg=0.167) USER MOD Single : A 1 SER OG : rot 180:sc= 0.118 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.408 X(o=-0.41,f=-0.094) USER MOD Single : A 8 LYS NZ :NH3+ -131:sc= -0.23 (180deg=-1.71!) USER MOD Single : A 10 THR OG1 : rot -70:sc= -4.03! USER MOD Single : A 12 LYS NZ :NH3+ -149:sc= -0.108 (180deg=-0.839) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.886 2.878 3.217 1.00 0.00 N ATOM 2 CA SER A 1 6.599 2.707 3.941 1.00 0.00 C ATOM 3 C SER A 1 5.544 2.066 3.045 1.00 0.00 C ATOM 4 O SER A 1 5.756 1.893 1.845 1.00 0.00 O ATOM 5 CB SER A 1 6.123 4.079 4.419 1.00 0.00 C ATOM 6 OG SER A 1 6.522 5.100 3.520 1.00 0.00 O ATOM 0 H1 SER A 1 8.637 2.361 3.717 1.00 0.00 H new ATOM 0 H2 SER A 1 7.793 2.505 2.251 1.00 0.00 H new ATOM 0 H3 SER A 1 8.129 3.888 3.176 1.00 0.00 H new ATOM 0 HA SER A 1 6.752 2.045 4.793 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.037 4.078 4.514 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.529 4.283 5.410 1.00 0.00 H new ATOM 0 HG SER A 1 6.204 5.967 3.848 1.00 0.00 H new ATOM 14 N TRP A 2 4.407 1.715 3.636 1.00 0.00 N ATOM 15 CA TRP A 2 3.318 1.093 2.892 1.00 0.00 C ATOM 16 C TRP A 2 2.185 2.083 2.664 1.00 0.00 C ATOM 17 O TRP A 2 1.971 2.986 3.473 1.00 0.00 O ATOM 18 CB TRP A 2 2.808 -0.143 3.637 1.00 0.00 C ATOM 19 CG TRP A 2 3.564 -1.379 3.260 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.588 -1.959 3.951 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.373 -2.170 2.084 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.048 -3.062 3.273 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.318 -3.213 2.123 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.496 -2.100 1.000 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.408 -4.172 1.115 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.585 -3.044 0.008 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.536 -4.070 0.065 1.00 0.00 C ATOM 0 H TRP A 2 4.216 1.851 4.629 1.00 0.00 H new ATOM 0 HA TRP A 2 3.698 0.783 1.919 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.894 0.021 4.711 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.749 -0.286 3.420 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.979 -1.603 4.893 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.809 -3.670 3.576 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.758 -1.314 0.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.139 -4.966 1.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.909 -2.995 -0.833 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.582 -4.795 -0.735 1.00 0.00 H new ATOM 38 N THR A 3 1.456 1.916 1.563 1.00 0.00 N ATOM 39 CA THR A 3 0.346 2.818 1.261 1.00 0.00 C ATOM 40 C THR A 3 -0.943 2.039 1.044 1.00 0.00 C ATOM 41 O THR A 3 -1.028 1.181 0.165 1.00 0.00 O ATOM 42 CB THR A 3 0.660 3.673 0.033 1.00 0.00 C ATOM 43 OG1 THR A 3 -0.502 4.343 -0.422 1.00 0.00 O ATOM 44 CG2 THR A 3 1.211 2.876 -1.125 1.00 0.00 C ATOM 0 H THR A 3 1.609 1.178 0.876 1.00 0.00 H new ATOM 0 HA THR A 3 0.210 3.478 2.118 1.00 0.00 H new ATOM 0 HB THR A 3 1.421 4.380 0.361 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.280 4.886 -1.207 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.412 3.543 -1.963 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.136 2.386 -0.822 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.483 2.123 -1.427 1.00 0.00 H new ATOM 52 N TRP A 4 -1.938 2.342 1.864 1.00 0.00 N ATOM 53 CA TRP A 4 -3.230 1.677 1.792 1.00 0.00 C ATOM 54 C TRP A 4 -4.168 2.431 0.853 1.00 0.00 C ATOM 55 O TRP A 4 -4.436 3.616 1.054 1.00 0.00 O ATOM 56 CB TRP A 4 -3.836 1.601 3.193 1.00 0.00 C ATOM 57 CG TRP A 4 -4.931 0.611 3.343 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.118 0.805 3.961 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.920 -0.730 2.894 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.872 -0.344 3.905 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.147 -1.307 3.250 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.985 -1.485 2.217 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.460 -2.626 2.943 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.283 -2.799 1.909 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.516 -3.359 2.271 1.00 0.00 C ATOM 0 H TRP A 4 -1.874 3.052 2.594 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.093 0.669 1.400 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.046 1.358 3.903 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.216 2.586 3.463 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.428 1.727 4.430 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.811 -0.460 4.286 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.035 -1.056 1.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.410 -3.057 3.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.557 -3.402 1.383 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.726 -4.387 2.016 1.00 0.00 H new ATOM 76 N GLU A 5 -4.657 1.746 -0.177 1.00 0.00 N ATOM 77 CA GLU A 5 -5.553 2.371 -1.143 1.00 0.00 C ATOM 78 C GLU A 5 -6.682 1.432 -1.561 1.00 0.00 C ATOM 79 O GLU A 5 -6.452 0.419 -2.222 1.00 0.00 O ATOM 80 CB GLU A 5 -4.768 2.818 -2.377 1.00 0.00 C ATOM 81 CG GLU A 5 -4.039 1.683 -3.078 1.00 0.00 C ATOM 82 CD GLU A 5 -2.907 2.173 -3.959 1.00 0.00 C ATOM 83 OE1 GLU A 5 -2.579 1.480 -4.945 1.00 0.00 O ATOM 84 OE2 GLU A 5 -2.349 3.251 -3.663 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.449 0.765 -0.363 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.002 3.239 -0.660 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.453 3.289 -3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.043 3.577 -2.081 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.642 0.995 -2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.749 1.120 -3.684 1.00 0.00 H new ATOM 91 N ASN A 6 -7.906 1.794 -1.186 1.00 0.00 N ATOM 92 CA ASN A 6 -9.090 1.010 -1.532 1.00 0.00 C ATOM 93 C ASN A 6 -8.918 -0.476 -1.215 1.00 0.00 C ATOM 94 O ASN A 6 -9.255 -1.334 -2.031 1.00 0.00 O ATOM 95 CB ASN A 6 -9.421 1.191 -3.015 1.00 0.00 C ATOM 96 CG ASN A 6 -10.896 1.453 -3.244 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.526 0.823 -4.093 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.453 2.389 -2.485 1.00 0.00 N ATOM 0 H ASN A 6 -8.105 2.631 -0.639 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.913 1.379 -0.920 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.840 2.021 -3.417 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.123 0.298 -3.564 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.443 2.611 -2.593 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.891 2.886 -1.794 1.00 0.00 H new ATOM 105 N GLY A 7 -8.411 -0.780 -0.024 1.00 0.00 N ATOM 106 CA GLY A 7 -8.233 -2.164 0.364 1.00 0.00 C ATOM 107 C GLY A 7 -6.993 -2.803 -0.237 1.00 0.00 C ATOM 108 O GLY A 7 -6.881 -4.028 -0.268 1.00 0.00 O ATOM 0 H GLY A 7 -8.122 -0.095 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.174 -2.224 1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.111 -2.735 0.060 1.00 0.00 H new ATOM 112 N LYS A 8 -6.061 -1.985 -0.720 1.00 0.00 N ATOM 113 CA LYS A 8 -4.838 -2.511 -1.319 1.00 0.00 C ATOM 114 C LYS A 8 -3.596 -1.774 -0.820 1.00 0.00 C ATOM 115 O LYS A 8 -3.601 -0.553 -0.667 1.00 0.00 O ATOM 116 CB LYS A 8 -4.916 -2.416 -2.844 1.00 0.00 C ATOM 117 CG LYS A 8 -3.733 -3.054 -3.554 1.00 0.00 C ATOM 118 CD LYS A 8 -3.845 -4.571 -3.578 1.00 0.00 C ATOM 119 CE LYS A 8 -2.573 -5.235 -3.073 1.00 0.00 C ATOM 120 NZ LYS A 8 -2.719 -5.728 -1.676 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.128 -0.967 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.750 -3.555 -1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.834 -2.895 -3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.979 -1.367 -3.132 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.674 -2.677 -4.575 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.809 -2.765 -3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.688 -4.884 -2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.051 -4.905 -4.595 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.315 -6.068 -3.727 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.748 -4.524 -3.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.909 -5.408 -1.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.598 -5.354 -1.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.752 -6.767 -1.676 1.00 0.00 H new ATOM 134 N TRP A 9 -2.531 -2.533 -0.580 1.00 0.00 N ATOM 135 CA TRP A 9 -1.266 -1.978 -0.111 1.00 0.00 C ATOM 136 C TRP A 9 -0.295 -1.789 -1.272 1.00 0.00 C ATOM 137 O TRP A 9 -0.210 -2.635 -2.163 1.00 0.00 O ATOM 138 CB TRP A 9 -0.638 -2.925 0.903 1.00 0.00 C ATOM 139 CG TRP A 9 -1.077 -2.702 2.297 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.637 -3.616 3.102 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.966 -1.503 3.045 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.895 -3.068 4.338 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.488 -1.758 4.324 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.476 -0.240 2.753 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.527 -0.782 5.314 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.514 0.729 3.727 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.035 0.456 4.996 1.00 0.00 C ATOM 0 H TRP A 9 -2.520 -3.545 -0.704 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.466 -1.010 0.348 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.874 -3.951 0.620 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.446 -2.823 0.855 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.854 -4.636 2.821 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.317 -3.553 5.130 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.071 -0.021 1.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.929 -0.992 6.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.136 1.717 3.509 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.050 1.238 5.741 1.00 0.00 H new ATOM 158 N THR A 10 0.450 -0.692 -1.249 1.00 0.00 N ATOM 159 CA THR A 10 1.431 -0.419 -2.292 1.00 0.00 C ATOM 160 C THR A 10 2.788 -0.111 -1.670 1.00 0.00 C ATOM 161 O THR A 10 2.911 0.784 -0.835 1.00 0.00 O ATOM 162 CB THR A 10 0.971 0.737 -3.185 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.274 1.252 -2.745 1.00 0.00 O ATOM 164 CG2 THR A 10 0.814 0.339 -4.636 1.00 0.00 C ATOM 0 H THR A 10 0.395 0.022 -0.522 1.00 0.00 H new ATOM 0 HA THR A 10 1.527 -1.308 -2.916 1.00 0.00 H new ATOM 0 HB THR A 10 1.755 1.490 -3.109 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.981 0.597 -2.925 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.486 1.201 -5.216 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.770 -0.016 -5.021 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.073 -0.456 -4.717 1.00 0.00 H new ATOM 172 N TRP A 11 3.802 -0.868 -2.068 1.00 0.00 N ATOM 173 CA TRP A 11 5.144 -0.682 -1.534 1.00 0.00 C ATOM 174 C TRP A 11 5.936 0.326 -2.359 1.00 0.00 C ATOM 175 O TRP A 11 5.731 0.458 -3.565 1.00 0.00 O ATOM 176 CB TRP A 11 5.881 -2.020 -1.490 1.00 0.00 C ATOM 177 CG TRP A 11 7.289 -1.907 -0.992 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.428 -2.248 -1.663 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.706 -1.414 0.284 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.529 -2.000 -0.878 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.111 -1.487 0.322 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.026 -0.918 1.398 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.847 -1.082 1.432 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.756 -0.516 2.498 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.155 -0.599 2.509 1.00 0.00 C ATOM 0 H TRP A 11 3.721 -1.615 -2.758 1.00 0.00 H new ATOM 0 HA TRP A 11 5.052 -0.288 -0.522 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.331 -2.709 -0.849 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.891 -2.454 -2.490 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.459 -2.653 -2.664 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.499 -2.170 -1.145 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.948 -0.850 1.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.925 -1.147 1.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.240 -0.131 3.365 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.698 -0.275 3.385 1.00 0.00 H new ATOM 196 N LYS A 12 6.847 1.032 -1.695 1.00 0.00 N ATOM 197 CA LYS A 12 7.677 2.028 -2.362 1.00 0.00 C ATOM 198 C LYS A 12 8.654 2.667 -1.380 1.00 0.00 C ATOM 199 O LYS A 12 9.781 3.005 -1.741 1.00 0.00 O ATOM 200 CB LYS A 12 6.804 3.107 -3.005 1.00 0.00 C ATOM 201 CG LYS A 12 7.340 3.611 -4.336 1.00 0.00 C ATOM 202 CD LYS A 12 6.618 2.969 -5.511 1.00 0.00 C ATOM 203 CE LYS A 12 5.681 3.952 -6.195 1.00 0.00 C ATOM 204 NZ LYS A 12 4.866 4.719 -5.213 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.028 0.932 -0.696 1.00 0.00 H new ATOM 0 HA LYS A 12 8.249 1.523 -3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.800 2.709 -3.154 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.715 3.948 -2.317 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.228 4.694 -4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.407 3.398 -4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.349 2.601 -6.231 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.050 2.106 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.263 4.645 -6.803 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.019 3.412 -6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.945 4.954 -5.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.719 4.144 -4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.364 5.596 -4.958 1.00 0.00 H new HETATM 218 N NH2 A 13 8.273 2.731 -0.109 1.00 0.00 N TER 219 NH2 A 13