USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 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+ -123:sc= 0.0825 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 77:sc= -0.0622 USER MOD Single : A 6 ASN : amide:sc= -0.338 X(o=-0.34,f=-0.082) USER MOD Single : A 8 LYS NZ :NH3+ -135:sc= -0.375! (180deg=-3.26!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.032 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.666 3.114 3.678 1.00 0.00 N ATOM 2 CA SER A 1 6.404 2.671 4.325 1.00 0.00 C ATOM 3 C SER A 1 5.460 2.029 3.313 1.00 0.00 C ATOM 4 O SER A 1 5.807 1.866 2.143 1.00 0.00 O ATOM 5 CB SER A 1 5.736 3.885 4.973 1.00 0.00 C ATOM 6 OG SER A 1 6.492 4.355 6.076 1.00 0.00 O ATOM 0 H1 SER A 1 8.475 2.662 4.150 1.00 0.00 H new ATOM 0 H2 SER A 1 7.655 2.843 2.674 1.00 0.00 H new ATOM 0 H3 SER A 1 7.752 4.147 3.757 1.00 0.00 H new ATOM 0 HA SER A 1 6.635 1.920 5.081 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.628 4.681 4.236 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.732 3.618 5.303 1.00 0.00 H new ATOM 0 HG SER A 1 6.045 5.132 6.472 1.00 0.00 H new ATOM 14 N TRP A 2 4.267 1.666 3.771 1.00 0.00 N ATOM 15 CA TRP A 2 3.273 1.042 2.905 1.00 0.00 C ATOM 16 C TRP A 2 2.135 2.009 2.603 1.00 0.00 C ATOM 17 O TRP A 2 1.843 2.901 3.399 1.00 0.00 O ATOM 18 CB TRP A 2 2.737 -0.237 3.553 1.00 0.00 C ATOM 19 CG TRP A 2 3.508 -1.451 3.136 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.546 -2.035 3.804 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.319 -2.215 1.940 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.017 -3.113 3.093 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.279 -3.244 1.945 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.431 -2.129 0.865 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.376 -4.176 0.913 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.527 -3.049 -0.154 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.494 -4.061 -0.128 1.00 0.00 C ATOM 0 H TRP A 2 3.965 1.793 4.737 1.00 0.00 H new ATOM 0 HA TRP A 2 3.752 0.780 1.961 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.779 -0.137 4.638 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.688 -0.366 3.285 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.939 -1.699 4.752 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.790 -3.717 3.374 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.681 -1.353 0.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.119 -4.959 0.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.844 -2.989 -0.989 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.545 -4.765 -0.945 1.00 0.00 H new ATOM 38 N THR A 3 1.494 1.836 1.447 1.00 0.00 N ATOM 39 CA THR A 3 0.392 2.714 1.062 1.00 0.00 C ATOM 40 C THR A 3 -0.909 1.934 0.932 1.00 0.00 C ATOM 41 O THR A 3 -1.012 1.004 0.134 1.00 0.00 O ATOM 42 CB THR A 3 0.711 3.419 -0.257 1.00 0.00 C ATOM 43 OG1 THR A 3 1.991 4.023 -0.205 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.290 4.494 -0.618 1.00 0.00 C ATOM 0 H THR A 3 1.715 1.106 0.770 1.00 0.00 H new ATOM 0 HA THR A 3 0.268 3.461 1.846 1.00 0.00 H new ATOM 0 HB THR A 3 0.673 2.640 -1.018 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.681 3.337 -0.319 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.005 4.954 -1.564 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.281 4.051 -0.714 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.307 5.253 0.164 1.00 0.00 H new ATOM 52 N TRP A 4 -1.901 2.323 1.721 1.00 0.00 N ATOM 53 CA TRP A 4 -3.202 1.664 1.704 1.00 0.00 C ATOM 54 C TRP A 4 -4.164 2.413 0.785 1.00 0.00 C ATOM 55 O TRP A 4 -4.418 3.602 0.979 1.00 0.00 O ATOM 56 CB TRP A 4 -3.766 1.612 3.125 1.00 0.00 C ATOM 57 CG TRP A 4 -4.866 0.634 3.321 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.030 0.851 3.974 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.888 -0.712 2.887 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.801 -0.288 3.956 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.111 -1.268 3.288 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.985 -1.489 2.189 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.452 -2.586 3.007 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.313 -2.801 1.905 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.542 -3.340 2.313 1.00 0.00 C ATOM 0 H TRP A 4 -1.830 3.095 2.384 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.083 0.649 1.326 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.957 1.371 3.814 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.128 2.604 3.394 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.313 1.783 4.441 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.728 -0.387 4.369 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.038 -1.078 1.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.398 -3.000 3.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.614 -3.419 1.362 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.775 -4.368 2.076 1.00 0.00 H new ATOM 76 N GLU A 5 -4.690 1.718 -0.220 1.00 0.00 N ATOM 77 CA GLU A 5 -5.612 2.336 -1.165 1.00 0.00 C ATOM 78 C GLU A 5 -6.757 1.397 -1.538 1.00 0.00 C ATOM 79 O GLU A 5 -6.548 0.364 -2.175 1.00 0.00 O ATOM 80 CB GLU A 5 -4.863 2.765 -2.428 1.00 0.00 C ATOM 81 CG GLU A 5 -5.350 4.084 -3.006 1.00 0.00 C ATOM 82 CD GLU A 5 -4.211 5.002 -3.405 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.640 4.800 -4.497 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.891 5.924 -2.625 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.495 0.733 -0.399 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.042 3.212 -0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.800 2.848 -2.200 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.966 1.986 -3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.974 3.886 -3.877 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.978 4.588 -2.272 1.00 0.00 H new ATOM 91 N ASN A 6 -7.971 1.781 -1.154 1.00 0.00 N ATOM 92 CA ASN A 6 -9.169 1.001 -1.459 1.00 0.00 C ATOM 93 C ASN A 6 -8.989 -0.488 -1.153 1.00 0.00 C ATOM 94 O ASN A 6 -9.361 -1.343 -1.958 1.00 0.00 O ATOM 95 CB ASN A 6 -9.555 1.192 -2.927 1.00 0.00 C ATOM 96 CG ASN A 6 -10.628 2.247 -3.102 1.00 0.00 C ATOM 97 OD1 ASN A 6 -10.499 3.152 -3.926 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.697 2.135 -2.322 1.00 0.00 N ATOM 0 H ASN A 6 -8.153 2.635 -0.627 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.969 1.368 -0.816 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.672 1.475 -3.500 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.909 0.245 -3.334 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.453 2.816 -2.392 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.762 1.368 -1.653 1.00 0.00 H new ATOM 105 N GLY A 7 -8.439 -0.797 0.016 1.00 0.00 N ATOM 106 CA GLY A 7 -8.251 -2.184 0.395 1.00 0.00 C ATOM 107 C GLY A 7 -7.021 -2.819 -0.229 1.00 0.00 C ATOM 108 O GLY A 7 -6.913 -4.045 -0.277 1.00 0.00 O ATOM 0 H GLY A 7 -8.121 -0.115 0.705 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.173 -2.249 1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.133 -2.755 0.104 1.00 0.00 H new ATOM 112 N LYS A 8 -6.091 -1.999 -0.712 1.00 0.00 N ATOM 113 CA LYS A 8 -4.878 -2.519 -1.331 1.00 0.00 C ATOM 114 C LYS A 8 -3.636 -1.789 -0.825 1.00 0.00 C ATOM 115 O LYS A 8 -3.644 -0.573 -0.645 1.00 0.00 O ATOM 116 CB LYS A 8 -4.979 -2.392 -2.852 1.00 0.00 C ATOM 117 CG LYS A 8 -3.870 -3.107 -3.612 1.00 0.00 C ATOM 118 CD LYS A 8 -3.634 -4.528 -3.108 1.00 0.00 C ATOM 119 CE LYS A 8 -4.928 -5.320 -2.976 1.00 0.00 C ATOM 120 NZ LYS A 8 -5.161 -5.779 -1.576 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.154 -0.981 -0.687 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.781 -3.570 -1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.941 -2.790 -3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.965 -1.335 -3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.123 -3.139 -4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.946 -2.536 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.962 -5.046 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.135 -4.489 -2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.766 -4.702 -3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.894 -6.184 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.462 -6.775 -1.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.281 -5.687 -1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.903 -5.196 -1.139 1.00 0.00 H new ATOM 134 N TRP A 9 -2.570 -2.549 -0.599 1.00 0.00 N ATOM 135 CA TRP A 9 -1.311 -2.000 -0.113 1.00 0.00 C ATOM 136 C TRP A 9 -0.344 -1.745 -1.262 1.00 0.00 C ATOM 137 O TRP A 9 -0.260 -2.534 -2.203 1.00 0.00 O ATOM 138 CB TRP A 9 -0.685 -2.976 0.871 1.00 0.00 C ATOM 139 CG TRP A 9 -1.121 -2.772 2.267 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.702 -3.689 3.054 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.996 -1.587 3.036 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.955 -3.159 4.298 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.526 -1.855 4.308 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.485 -0.326 2.766 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.554 -0.895 5.315 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.511 0.626 3.757 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.041 0.341 5.019 1.00 0.00 C ATOM 0 H TRP A 9 -2.555 -3.558 -0.747 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.515 -1.049 0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.932 -3.993 0.567 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.400 -2.883 0.821 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.938 -4.699 2.754 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.388 -3.651 5.080 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.074 -0.096 1.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.963 -1.115 6.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.115 1.611 3.557 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.046 1.111 5.776 1.00 0.00 H new ATOM 158 N THR A 10 0.393 -0.645 -1.173 1.00 0.00 N ATOM 159 CA THR A 10 1.365 -0.294 -2.198 1.00 0.00 C ATOM 160 C THR A 10 2.723 -0.011 -1.567 1.00 0.00 C ATOM 161 O THR A 10 2.843 0.836 -0.682 1.00 0.00 O ATOM 162 CB THR A 10 0.888 0.919 -2.999 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.473 1.202 -2.725 1.00 0.00 O ATOM 164 CG2 THR A 10 1.024 0.730 -4.493 1.00 0.00 C ATOM 0 H THR A 10 0.335 0.019 -0.401 1.00 0.00 H new ATOM 0 HA THR A 10 1.466 -1.139 -2.879 1.00 0.00 H new ATOM 0 HB THR A 10 1.530 1.743 -2.688 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.756 1.982 -3.246 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.670 1.624 -5.007 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.071 0.558 -4.744 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.430 -0.128 -4.807 1.00 0.00 H new ATOM 172 N TRP A 11 3.742 -0.731 -2.021 1.00 0.00 N ATOM 173 CA TRP A 11 5.089 -0.561 -1.492 1.00 0.00 C ATOM 174 C TRP A 11 5.862 0.491 -2.279 1.00 0.00 C ATOM 175 O TRP A 11 5.603 0.714 -3.462 1.00 0.00 O ATOM 176 CB TRP A 11 5.841 -1.892 -1.522 1.00 0.00 C ATOM 177 CG TRP A 11 7.248 -1.791 -1.019 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.389 -2.103 -1.701 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.663 -1.341 0.274 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.488 -1.878 -0.908 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.069 -1.409 0.309 1.00 0.00 C ATOM 182 CE3 TRP A 11 6.982 -0.888 1.406 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.804 -1.041 1.433 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.712 -0.522 2.520 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.110 -0.600 2.527 1.00 0.00 C ATOM 0 H TRP A 11 3.661 -1.437 -2.753 1.00 0.00 H new ATOM 0 HA TRP A 11 5.004 -0.220 -0.460 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.299 -2.621 -0.919 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.855 -2.270 -2.544 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.423 -2.473 -2.715 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.458 -2.035 -1.181 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.904 -0.825 1.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.882 -1.101 1.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.196 -0.170 3.401 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.652 -0.306 3.414 1.00 0.00 H new ATOM 196 N LYS A 12 6.817 1.134 -1.612 1.00 0.00 N ATOM 197 CA LYS A 12 7.633 2.161 -2.247 1.00 0.00 C ATOM 198 C LYS A 12 8.684 2.696 -1.279 1.00 0.00 C ATOM 199 O LYS A 12 8.354 3.331 -0.277 1.00 0.00 O ATOM 200 CB LYS A 12 6.752 3.309 -2.746 1.00 0.00 C ATOM 201 CG LYS A 12 6.019 4.041 -1.633 1.00 0.00 C ATOM 202 CD LYS A 12 4.596 4.393 -2.039 1.00 0.00 C ATOM 203 CE LYS A 12 4.570 5.296 -3.263 1.00 0.00 C ATOM 204 NZ LYS A 12 3.718 4.736 -4.348 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.043 0.961 -0.633 1.00 0.00 H new ATOM 0 HA LYS A 12 8.143 1.709 -3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.372 4.021 -3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.022 2.915 -3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.000 3.419 -0.738 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.561 4.951 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.040 3.479 -2.249 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.092 4.889 -1.209 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.197 6.280 -2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.586 5.434 -3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.727 5.381 -5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.088 3.808 -4.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.743 4.628 -4.003 1.00 0.00 H new