USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot -27:sc= 0.457 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 8 LYS NZ :NH3+ -157:sc= 0.0899 (180deg=0.0119) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.507 6.495 2.177 1.00 0.00 N ATOM 15 CA TRP A 2 -2.175 5.093 1.963 1.00 0.00 C ATOM 16 C TRP A 2 -3.436 4.225 1.896 1.00 0.00 C ATOM 17 O TRP A 2 -4.372 4.423 2.666 1.00 0.00 O ATOM 18 CB TRP A 2 -1.223 4.600 3.068 1.00 0.00 C ATOM 19 CG TRP A 2 0.204 5.067 2.997 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.800 5.945 3.839 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.257 4.625 2.083 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.120 6.113 3.471 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.439 5.364 2.360 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.337 3.671 1.049 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.610 5.238 1.597 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.528 3.479 0.319 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.653 4.284 0.569 1.00 0.00 C ATOM 0 HA TRP A 2 -1.669 5.004 1.002 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.633 4.907 4.030 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.224 3.510 3.055 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.317 6.438 4.670 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.778 6.718 3.962 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.469 3.075 0.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.465 5.866 1.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.576 2.709 -0.437 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.546 4.169 -0.027 1.00 0.00 H new ATOM 38 N THR A 3 -3.427 3.231 1.001 1.00 0.00 N ATOM 39 CA THR A 3 -4.478 2.221 0.822 1.00 0.00 C ATOM 40 C THR A 3 -3.855 0.828 0.770 1.00 0.00 C ATOM 41 O THR A 3 -2.696 0.670 0.379 1.00 0.00 O ATOM 42 CB THR A 3 -5.302 2.470 -0.453 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.479 2.404 -1.594 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.017 3.821 -0.468 1.00 0.00 C ATOM 0 H THR A 3 -2.651 3.102 0.351 1.00 0.00 H new ATOM 0 HA THR A 3 -5.154 2.293 1.674 1.00 0.00 H new ATOM 0 HB THR A 3 -6.059 1.686 -0.463 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.560 2.639 -1.348 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.577 3.926 -1.397 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.702 3.879 0.378 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.282 4.623 -0.395 1.00 0.00 H new ATOM 52 N TRP A 4 -4.619 -0.175 1.204 1.00 0.00 N ATOM 53 CA TRP A 4 -4.212 -1.574 1.258 1.00 0.00 C ATOM 54 C TRP A 4 -4.706 -2.314 0.013 1.00 0.00 C ATOM 55 O TRP A 4 -5.908 -2.388 -0.234 1.00 0.00 O ATOM 56 CB TRP A 4 -4.765 -2.210 2.539 1.00 0.00 C ATOM 57 CG TRP A 4 -4.525 -3.683 2.649 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.378 -4.648 2.238 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.350 -4.374 3.169 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.812 -5.887 2.463 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.585 -5.777 3.082 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.114 -3.959 3.711 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.665 -6.723 3.555 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.165 -4.897 4.159 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.445 -6.276 4.096 1.00 0.00 C ATOM 0 H TRP A 4 -5.571 -0.027 1.539 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.124 -1.643 1.275 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.315 -1.715 3.400 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.838 -2.024 2.589 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.351 -4.476 1.802 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.247 -6.772 2.204 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.893 -2.904 3.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.889 -7.778 3.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.218 -4.558 4.553 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.723 -6.991 4.463 1.00 0.00 H new ATOM 76 N GLU A 5 -3.772 -2.849 -0.776 1.00 0.00 N ATOM 77 CA GLU A 5 -4.049 -3.534 -2.035 1.00 0.00 C ATOM 78 C GLU A 5 -3.415 -4.935 -2.046 1.00 0.00 C ATOM 79 O GLU A 5 -2.200 -5.098 -2.195 1.00 0.00 O ATOM 80 CB GLU A 5 -3.581 -2.647 -3.202 1.00 0.00 C ATOM 81 CG GLU A 5 -3.801 -3.258 -4.596 1.00 0.00 C ATOM 82 CD GLU A 5 -5.239 -3.103 -5.096 1.00 0.00 C ATOM 83 OE1 GLU A 5 -6.119 -3.793 -4.538 1.00 0.00 O ATOM 84 OE2 GLU A 5 -5.430 -2.302 -6.039 1.00 0.00 O ATOM 0 H GLU A 5 -2.778 -2.816 -0.549 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.121 -3.693 -2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.106 -1.693 -3.150 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.520 -2.433 -3.076 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.122 -2.785 -5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.544 -4.317 -4.567 1.00 0.00 H new ATOM 91 N GLY A 6 -4.271 -5.961 -1.963 1.00 0.00 N ATOM 92 CA GLY A 6 -3.881 -7.370 -1.961 1.00 0.00 C ATOM 93 C GLY A 6 -3.148 -7.784 -0.684 1.00 0.00 C ATOM 94 O GLY A 6 -3.698 -8.505 0.142 1.00 0.00 O ATOM 0 H GLY A 6 -5.280 -5.827 -1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.771 -7.988 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.240 -7.565 -2.821 1.00 0.00 H new ATOM 98 N ASN A 7 -1.900 -7.332 -0.545 1.00 0.00 N ATOM 99 CA ASN A 7 -1.023 -7.566 0.608 1.00 0.00 C ATOM 100 C ASN A 7 -0.085 -6.391 0.930 1.00 0.00 C ATOM 101 O ASN A 7 0.764 -6.514 1.814 1.00 0.00 O ATOM 102 CB ASN A 7 -0.172 -8.818 0.335 1.00 0.00 C ATOM 103 CG ASN A 7 0.843 -8.584 -0.778 1.00 0.00 C ATOM 104 OD1 ASN A 7 0.508 -8.541 -1.950 1.00 0.00 O ATOM 105 ND2 ASN A 7 2.104 -8.385 -0.447 1.00 0.00 N ATOM 0 H ASN A 7 -1.451 -6.767 -1.266 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.673 -7.692 1.474 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.350 -9.108 1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -0.824 -9.648 0.063 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.797 -8.195 -1.171 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.386 -8.421 0.533 1.00 0.00 H new ATOM 112 N LYS A 8 -0.205 -5.280 0.196 1.00 0.00 N ATOM 113 CA LYS A 8 0.746 -4.173 0.214 1.00 0.00 C ATOM 114 C LYS A 8 0.048 -2.829 0.467 1.00 0.00 C ATOM 115 O LYS A 8 -1.108 -2.648 0.085 1.00 0.00 O ATOM 116 CB LYS A 8 1.453 -4.247 -1.157 1.00 0.00 C ATOM 117 CG LYS A 8 2.443 -3.105 -1.365 1.00 0.00 C ATOM 118 CD LYS A 8 3.188 -3.163 -2.699 1.00 0.00 C ATOM 119 CE LYS A 8 4.106 -1.940 -2.727 1.00 0.00 C ATOM 120 NZ LYS A 8 3.406 -0.742 -3.226 1.00 0.00 N ATOM 0 H LYS A 8 -0.986 -5.126 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 8 1.465 -4.249 1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.978 -5.199 -1.241 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.705 -4.225 -1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.908 -2.158 -1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.171 -3.116 -0.553 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.764 -4.084 -2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.490 -3.145 -3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.486 -1.748 -1.724 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.969 -2.147 -3.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.101 -0.063 -3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.749 -1.015 -3.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.873 -0.302 -2.449 1.00 0.00 H new ATOM 134 N TRP A 9 0.756 -1.877 1.090 1.00 0.00 N ATOM 135 CA TRP A 9 0.303 -0.483 1.186 1.00 0.00 C ATOM 136 C TRP A 9 0.762 0.263 -0.086 1.00 0.00 C ATOM 137 O TRP A 9 1.926 0.177 -0.476 1.00 0.00 O ATOM 138 CB TRP A 9 0.806 0.220 2.464 1.00 0.00 C ATOM 139 CG TRP A 9 0.168 -0.152 3.779 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.749 -0.879 4.765 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.142 0.248 4.306 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.076 -0.904 5.874 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.268 -0.255 5.636 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.240 0.989 3.809 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.409 -0.034 6.423 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.391 1.218 4.586 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.477 0.707 5.891 1.00 0.00 C ATOM 0 H TRP A 9 1.655 -2.051 1.540 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.785 -0.471 1.257 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.876 0.032 2.548 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.681 1.294 2.325 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.711 -1.365 4.695 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.168 -1.348 6.759 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.194 1.389 2.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.465 -0.429 7.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.211 1.789 4.177 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.362 0.883 6.484 1.00 0.00 H new ATOM 158 N THR A 10 -0.159 0.969 -0.752 1.00 0.00 N ATOM 159 CA THR A 10 0.034 1.794 -1.965 1.00 0.00 C ATOM 160 C THR A 10 -0.605 3.183 -1.768 1.00 0.00 C ATOM 161 O THR A 10 -1.676 3.296 -1.163 1.00 0.00 O ATOM 162 CB THR A 10 -0.501 1.048 -3.200 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.307 1.849 -4.337 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.974 0.638 -3.157 1.00 0.00 C ATOM 0 H THR A 10 -1.130 0.984 -0.441 1.00 0.00 H new ATOM 0 HA THR A 10 1.097 1.962 -2.138 1.00 0.00 H new ATOM 0 HB THR A 10 0.064 0.116 -3.225 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.644 1.380 -5.129 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.235 0.121 -4.080 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.142 -0.026 -2.309 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.596 1.527 -3.051 1.00 0.00 H new ATOM 172 N TRP A 11 0.113 4.258 -2.142 1.00 0.00 N ATOM 173 CA TRP A 11 -0.361 5.645 -1.988 1.00 0.00 C ATOM 174 C TRP A 11 -1.391 5.961 -3.084 1.00 0.00 C ATOM 175 O TRP A 11 -1.158 5.659 -4.255 1.00 0.00 O ATOM 176 CB TRP A 11 0.795 6.669 -2.022 1.00 0.00 C ATOM 177 CG TRP A 11 0.454 8.099 -1.653 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.033 9.055 -2.512 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.535 8.779 -0.356 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.155 10.253 -1.842 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.156 10.143 -0.505 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.927 8.396 0.935 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.120 11.045 0.576 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.856 9.260 2.039 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.452 10.593 1.865 1.00 0.00 C ATOM 0 H TRP A 11 1.041 4.189 -2.561 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.828 5.730 -1.007 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.576 6.321 -1.346 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.219 6.669 -3.026 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.133 8.906 -3.569 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.483 11.111 -2.285 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.299 7.394 1.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.160 12.076 0.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.113 8.899 3.024 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.397 11.263 2.711 1.00 0.00 H new