USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 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+ 156:sc= 1.88 (180deg=1.41) 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 6 ASN : amide:sc= 0 X(o=0,f=0) 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 -5.449 5.997 2.735 1.00 0.00 N ATOM 2 CA SER A 1 -5.758 4.965 1.711 1.00 0.00 C ATOM 3 C SER A 1 -4.674 3.895 1.664 1.00 0.00 C ATOM 4 O SER A 1 -3.664 3.986 2.361 1.00 0.00 O ATOM 5 CB SER A 1 -5.885 5.649 0.349 1.00 0.00 C ATOM 6 OG SER A 1 -4.925 6.681 0.205 1.00 0.00 O ATOM 0 H1 SER A 1 -5.934 6.884 2.491 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.774 5.669 3.667 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.422 6.161 2.764 1.00 0.00 H new ATOM 0 HA SER A 1 -6.695 4.473 1.971 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.754 4.913 -0.445 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.887 6.063 0.238 1.00 0.00 H new ATOM 0 HG SER A 1 -5.026 7.101 -0.675 1.00 0.00 H new ATOM 14 N TRP A 2 -4.898 2.877 0.841 1.00 0.00 N ATOM 15 CA TRP A 2 -3.949 1.781 0.702 1.00 0.00 C ATOM 16 C TRP A 2 -3.246 1.827 -0.648 1.00 0.00 C ATOM 17 O TRP A 2 -3.888 1.936 -1.693 1.00 0.00 O ATOM 18 CB TRP A 2 -4.672 0.446 0.864 1.00 0.00 C ATOM 19 CG TRP A 2 -5.013 0.151 2.287 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.254 0.017 2.836 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.081 -0.027 3.348 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.145 -0.248 4.182 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.816 -0.278 4.519 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.691 -0.001 3.413 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.199 -0.503 5.747 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.079 -0.220 4.624 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.830 -0.469 5.782 1.00 0.00 C ATOM 0 H TRP A 2 -5.731 2.789 0.259 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.194 1.885 1.481 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.585 0.456 0.269 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.045 -0.354 0.471 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.184 0.106 2.295 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.924 -0.397 4.823 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.103 0.188 2.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.778 -0.697 6.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.001 -0.200 4.685 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.319 -0.637 6.719 1.00 0.00 H new ATOM 38 N THR A 3 -1.923 1.728 -0.618 1.00 0.00 N ATOM 39 CA THR A 3 -1.125 1.740 -1.834 1.00 0.00 C ATOM 40 C THR A 3 -0.471 0.380 -2.032 1.00 0.00 C ATOM 41 O THR A 3 0.157 -0.153 -1.119 1.00 0.00 O ATOM 42 CB THR A 3 -0.058 2.833 -1.764 1.00 0.00 C ATOM 43 OG1 THR A 3 0.860 2.709 -2.836 1.00 0.00 O ATOM 44 CG2 THR A 3 0.736 2.813 -0.476 1.00 0.00 C ATOM 0 H THR A 3 -1.379 1.638 0.240 1.00 0.00 H new ATOM 0 HA THR A 3 -1.777 1.951 -2.681 1.00 0.00 H new ATOM 0 HB THR A 3 -0.606 3.774 -1.820 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.533 3.418 -2.774 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.475 3.614 -0.492 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.063 2.958 0.369 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.243 1.853 -0.376 1.00 0.00 H new ATOM 52 N TRP A 4 -0.628 -0.185 -3.221 1.00 0.00 N ATOM 53 CA TRP A 4 -0.063 -1.484 -3.519 1.00 0.00 C ATOM 54 C TRP A 4 1.201 -1.325 -4.361 1.00 0.00 C ATOM 55 O TRP A 4 1.197 -0.623 -5.372 1.00 0.00 O ATOM 56 CB TRP A 4 -1.125 -2.310 -4.244 1.00 0.00 C ATOM 57 CG TRP A 4 -0.614 -3.543 -4.905 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.166 -3.647 -6.183 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.519 -4.845 -4.329 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.201 -4.946 -6.447 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.006 -5.701 -5.320 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.819 -5.369 -3.070 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.211 -7.057 -5.088 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.602 -6.711 -2.839 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.092 -7.544 -3.843 1.00 0.00 C ATOM 0 H TRP A 4 -1.143 0.240 -3.992 1.00 0.00 H new ATOM 0 HA TRP A 4 0.225 -1.999 -2.603 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.897 -2.592 -3.528 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.602 -1.682 -4.997 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.107 -2.831 -6.888 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.567 -5.291 -7.334 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.214 -4.734 -2.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.604 -7.701 -5.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.829 -7.127 -1.868 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.066 -8.591 -3.632 1.00 0.00 H new ATOM 76 N GLU A 5 2.288 -1.961 -3.928 1.00 0.00 N ATOM 77 CA GLU A 5 3.554 -1.856 -4.643 1.00 0.00 C ATOM 78 C GLU A 5 4.312 -3.180 -4.682 1.00 0.00 C ATOM 79 O GLU A 5 4.839 -3.641 -3.669 1.00 0.00 O ATOM 80 CB GLU A 5 4.430 -0.779 -4.001 1.00 0.00 C ATOM 81 CG GLU A 5 5.237 0.027 -5.005 1.00 0.00 C ATOM 82 CD GLU A 5 5.206 1.516 -4.718 1.00 0.00 C ATOM 83 OE1 GLU A 5 4.117 2.037 -4.400 1.00 0.00 O ATOM 84 OE2 GLU A 5 6.272 2.160 -4.810 1.00 0.00 O1- ATOM 0 H GLU A 5 2.316 -2.548 -3.094 1.00 0.00 H new ATOM 0 HA GLU A 5 3.320 -1.582 -5.672 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.797 -0.101 -3.428 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.112 -1.251 -3.294 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.270 -0.319 -4.997 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.848 -0.154 -6.007 1.00 0.00 H new ATOM 91 N ASN A 6 4.390 -3.764 -5.872 1.00 0.00 N ATOM 92 CA ASN A 6 5.112 -5.015 -6.087 1.00 0.00 C ATOM 93 C ASN A 6 4.812 -6.072 -5.021 1.00 0.00 C ATOM 94 O ASN A 6 5.722 -6.756 -4.551 1.00 0.00 O ATOM 95 CB ASN A 6 6.617 -4.745 -6.133 1.00 0.00 C ATOM 96 CG ASN A 6 7.324 -5.588 -7.176 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.025 -6.545 -6.846 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.142 -5.237 -8.443 1.00 0.00 N ATOM 0 H ASN A 6 3.956 -3.386 -6.714 1.00 0.00 H new ATOM 0 HA ASN A 6 4.768 -5.417 -7.040 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.788 -3.690 -6.346 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.050 -4.946 -5.153 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.592 -5.768 -9.189 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.552 -4.436 -8.671 1.00 0.00 H new ATOM 105 N GLY A 7 3.542 -6.234 -4.664 1.00 0.00 N ATOM 106 CA GLY A 7 3.188 -7.248 -3.685 1.00 0.00 C ATOM 107 C GLY A 7 3.091 -6.739 -2.257 1.00 0.00 C ATOM 108 O GLY A 7 3.189 -7.529 -1.318 1.00 0.00 O ATOM 0 H GLY A 7 2.760 -5.690 -5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.231 -7.688 -3.966 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.929 -8.046 -3.723 1.00 0.00 H new ATOM 112 N LYS A 8 2.910 -5.435 -2.072 1.00 0.00 N ATOM 113 CA LYS A 8 2.820 -4.889 -0.719 1.00 0.00 C ATOM 114 C LYS A 8 1.836 -3.724 -0.617 1.00 0.00 C ATOM 115 O LYS A 8 1.887 -2.776 -1.401 1.00 0.00 O ATOM 116 CB LYS A 8 4.202 -4.442 -0.240 1.00 0.00 C ATOM 117 CG LYS A 8 4.938 -5.502 0.564 1.00 0.00 C ATOM 118 CD LYS A 8 4.488 -5.511 2.016 1.00 0.00 C ATOM 119 CE LYS A 8 4.342 -6.929 2.545 1.00 0.00 C ATOM 120 NZ LYS A 8 5.663 -7.561 2.813 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.824 -4.749 -2.822 1.00 0.00 H new ATOM 0 HA LYS A 8 2.443 -5.687 -0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.807 -4.169 -1.105 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.094 -3.545 0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.763 -6.483 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.011 -5.317 0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.210 -4.967 2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.536 -4.988 2.106 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.753 -6.915 3.462 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.792 -7.531 1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.519 -8.526 3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.215 -7.598 1.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.178 -7.001 3.522 1.00 0.00 H new ATOM 134 N TRP A 9 0.956 -3.803 0.381 1.00 0.00 N ATOM 135 CA TRP A 9 -0.036 -2.760 0.635 1.00 0.00 C ATOM 136 C TRP A 9 0.475 -1.806 1.714 1.00 0.00 C ATOM 137 O TRP A 9 0.868 -2.241 2.797 1.00 0.00 O ATOM 138 CB TRP A 9 -1.357 -3.391 1.088 1.00 0.00 C ATOM 139 CG TRP A 9 -2.243 -3.820 -0.033 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.622 -5.092 -0.299 1.00 0.00 C ATOM 141 CD2 TRP A 9 -2.873 -2.993 -1.020 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.436 -5.126 -1.404 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.607 -3.847 -1.866 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.886 -1.618 -1.278 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.344 -3.373 -2.948 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.619 -1.149 -2.352 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.338 -2.025 -3.176 1.00 0.00 C ATOM 0 H TRP A 9 0.911 -4.587 1.032 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.204 -2.202 -0.286 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.138 -4.255 1.715 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.895 -2.675 1.709 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.326 -5.957 0.276 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.846 -5.965 -1.814 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.333 -0.935 -0.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -4.900 -4.046 -3.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.638 -0.089 -2.560 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.899 -1.627 -4.009 1.00 0.00 H new ATOM 158 N THR A 10 0.479 -0.509 1.418 1.00 0.00 N ATOM 159 CA THR A 10 0.956 0.487 2.376 1.00 0.00 C ATOM 160 C THR A 10 -0.066 1.603 2.574 1.00 0.00 C ATOM 161 O THR A 10 -0.822 1.934 1.663 1.00 0.00 O ATOM 162 CB THR A 10 2.288 1.079 1.907 1.00 0.00 C ATOM 163 OG1 THR A 10 2.862 0.282 0.886 1.00 0.00 O ATOM 164 CG2 THR A 10 3.308 1.206 3.018 1.00 0.00 C ATOM 0 H THR A 10 0.160 -0.124 0.529 1.00 0.00 H new ATOM 0 HA THR A 10 1.101 -0.015 3.333 1.00 0.00 H new ATOM 0 HB THR A 10 2.047 2.076 1.539 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.711 0.679 0.600 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.229 1.632 2.620 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.916 1.857 3.799 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.515 0.221 3.436 1.00 0.00 H new ATOM 172 N TRP A 11 -0.080 2.183 3.769 1.00 0.00 N ATOM 173 CA TRP A 11 -1.006 3.266 4.082 1.00 0.00 C ATOM 174 C TRP A 11 -0.291 4.613 4.057 1.00 0.00 C ATOM 175 O TRP A 11 0.399 4.978 5.009 1.00 0.00 O ATOM 176 CB TRP A 11 -1.648 3.043 5.453 1.00 0.00 C ATOM 177 CG TRP A 11 -2.678 4.073 5.801 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.473 5.236 6.486 1.00 0.00 C ATOM 179 CD2 TRP A 11 -4.075 4.034 5.484 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.656 5.923 6.614 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.654 5.206 6.007 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.892 3.123 4.807 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -6.011 5.489 5.875 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.239 3.406 4.677 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.787 4.580 5.209 1.00 0.00 C ATOM 0 H TRP A 11 0.539 1.922 4.537 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.787 3.272 3.322 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.110 2.056 5.474 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.869 3.046 6.216 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.520 5.568 6.871 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.773 6.821 7.084 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.478 2.215 4.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.436 6.394 6.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.880 2.710 4.156 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.843 4.772 5.091 1.00 0.00 H new ATOM 196 N LYS A 12 -0.458 5.346 2.962 1.00 0.00 N ATOM 197 CA LYS A 12 0.174 6.652 2.814 1.00 0.00 C ATOM 198 C LYS A 12 -0.310 7.350 1.547 1.00 0.00 C ATOM 199 O LYS A 12 -0.395 6.739 0.482 1.00 0.00 O ATOM 200 CB LYS A 12 1.696 6.503 2.779 1.00 0.00 C ATOM 201 CG LYS A 12 2.435 7.639 3.468 1.00 0.00 C ATOM 202 CD LYS A 12 2.819 7.271 4.892 1.00 0.00 C ATOM 203 CE LYS A 12 4.203 7.789 5.248 1.00 0.00 C ATOM 204 NZ LYS A 12 4.527 7.569 6.685 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.025 5.059 2.164 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.105 7.263 3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.971 5.561 3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.023 6.445 1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.332 7.888 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.807 8.530 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.086 7.683 5.586 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.794 6.187 5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.948 7.290 4.628 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.261 8.854 5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.479 7.936 6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.832 8.066 7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.497 6.551 6.896 1.00 0.00 H new