USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 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 Set 1.1: A 3 THR OG1 : rot 61:sc= 0.508 USER MOD Set 1.2: A 10 THR OG1 : rot -39:sc= 1.16 USER MOD Single : A 6 ASN : amide:sc= 0.0227 X(o=0.023,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.342 5.728 1.629 1.00 0.00 N ATOM 15 CA TRP A 2 -2.028 4.308 1.705 1.00 0.00 C ATOM 16 C TRP A 2 -3.297 3.455 1.626 1.00 0.00 C ATOM 17 O TRP A 2 -4.128 3.460 2.530 1.00 0.00 O ATOM 18 CB TRP A 2 -1.198 3.957 2.941 1.00 0.00 C ATOM 19 CG TRP A 2 0.161 4.584 3.035 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.497 5.610 3.850 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.410 4.139 2.416 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.858 5.839 3.770 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.480 4.921 2.946 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.753 3.118 1.500 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.824 4.673 2.625 1.00 0.00 C ATOM 26 CZ3 TRP A 2 3.100 2.849 1.177 1.00 0.00 C ATOM 27 CH2 TRP A 2 4.133 3.618 1.746 1.00 0.00 C ATOM 0 HA TRP A 2 -1.410 4.076 0.838 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.767 4.242 3.826 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.077 2.874 2.974 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.192 6.165 4.469 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.343 6.592 4.259 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.970 2.534 1.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.609 5.283 3.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.339 2.050 0.491 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.163 3.398 1.508 1.00 0.00 H new ATOM 38 N THR A 3 -3.433 2.740 0.513 1.00 0.00 N ATOM 39 CA THR A 3 -4.454 1.737 0.213 1.00 0.00 C ATOM 40 C THR A 3 -3.834 0.343 0.338 1.00 0.00 C ATOM 41 O THR A 3 -2.743 0.099 -0.183 1.00 0.00 O ATOM 42 CB THR A 3 -4.995 1.969 -1.210 1.00 0.00 C ATOM 43 OG1 THR A 3 -3.960 2.280 -2.129 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.969 3.151 -1.212 1.00 0.00 C ATOM 0 H THR A 3 -2.782 2.855 -0.264 1.00 0.00 H new ATOM 0 HA THR A 3 -5.283 1.819 0.916 1.00 0.00 H new ATOM 0 HB THR A 3 -5.485 1.044 -1.513 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.329 1.531 -2.177 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.347 3.309 -2.222 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.802 2.937 -0.542 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.452 4.049 -0.874 1.00 0.00 H new ATOM 52 N TRP A 4 -4.468 -0.562 1.089 1.00 0.00 N ATOM 53 CA TRP A 4 -4.021 -1.954 1.190 1.00 0.00 C ATOM 54 C TRP A 4 -4.373 -2.727 -0.089 1.00 0.00 C ATOM 55 O TRP A 4 -5.535 -2.795 -0.486 1.00 0.00 O ATOM 56 CB TRP A 4 -4.636 -2.608 2.432 1.00 0.00 C ATOM 57 CG TRP A 4 -4.254 -4.039 2.659 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.051 -5.109 2.431 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.032 -4.569 3.251 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.395 -6.262 2.815 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.175 -5.978 3.390 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.839 -3.999 3.741 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.229 -6.766 4.057 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.889 -4.774 4.426 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.099 -6.150 4.611 1.00 0.00 C ATOM 0 H TRP A 4 -5.300 -0.352 1.641 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.936 -1.977 1.296 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.346 -2.029 3.308 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.722 -2.547 2.354 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.046 -5.067 2.013 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.766 -7.204 2.689 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.652 -2.947 3.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.368 -7.833 4.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.007 -4.310 4.812 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.390 -6.733 5.180 1.00 0.00 H new ATOM 76 N GLU A 5 -3.363 -3.312 -0.734 1.00 0.00 N ATOM 77 CA GLU A 5 -3.460 -4.033 -1.998 1.00 0.00 C ATOM 78 C GLU A 5 -2.593 -5.306 -1.945 1.00 0.00 C ATOM 79 O GLU A 5 -1.399 -5.247 -1.669 1.00 0.00 O ATOM 80 CB GLU A 5 -3.054 -3.083 -3.142 1.00 0.00 C ATOM 81 CG GLU A 5 -3.099 -3.761 -4.521 1.00 0.00 C ATOM 82 CD GLU A 5 -3.637 -2.832 -5.611 1.00 0.00 C ATOM 83 OE1 GLU A 5 -2.857 -1.970 -6.074 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.823 -3.003 -5.967 1.00 0.00 O ATOM 0 H GLU A 5 -2.411 -3.293 -0.369 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.484 -4.360 -2.180 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.719 -2.219 -3.145 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.047 -2.709 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.097 -4.093 -4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.725 -4.651 -4.465 1.00 0.00 H new ATOM 91 N ASN A 6 -3.188 -6.476 -2.210 1.00 0.00 N ATOM 92 CA ASN A 6 -2.489 -7.757 -2.401 1.00 0.00 C ATOM 93 C ASN A 6 -1.585 -8.245 -1.239 1.00 0.00 C ATOM 94 O ASN A 6 -0.695 -9.061 -1.481 1.00 0.00 O ATOM 95 CB ASN A 6 -1.736 -7.710 -3.747 1.00 0.00 C ATOM 96 CG ASN A 6 -1.805 -9.037 -4.485 1.00 0.00 C ATOM 97 OD1 ASN A 6 -2.710 -9.282 -5.264 1.00 0.00 O ATOM 98 ND2 ASN A 6 -0.869 -9.933 -4.254 1.00 0.00 N ATOM 0 H ASN A 6 -4.200 -6.562 -2.301 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.266 -8.521 -2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.161 -6.925 -4.373 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.693 -7.448 -3.570 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.899 -10.836 -4.728 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.113 -9.724 -3.602 1.00 0.00 H new ATOM 105 N GLY A 7 -1.796 -7.778 0.003 1.00 0.00 N ATOM 106 CA GLY A 7 -0.897 -8.042 1.141 1.00 0.00 C ATOM 107 C GLY A 7 0.041 -6.872 1.492 1.00 0.00 C ATOM 108 O GLY A 7 0.839 -6.998 2.421 1.00 0.00 O ATOM 0 H GLY A 7 -2.601 -7.202 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.500 -8.285 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.293 -8.921 0.916 1.00 0.00 H new ATOM 112 N LYS A 8 -0.009 -5.751 0.750 1.00 0.00 N ATOM 113 CA LYS A 8 0.927 -4.637 0.900 1.00 0.00 C ATOM 114 C LYS A 8 0.211 -3.273 0.865 1.00 0.00 C ATOM 115 O LYS A 8 -0.759 -3.073 0.139 1.00 0.00 O ATOM 116 CB LYS A 8 1.992 -4.781 -0.206 1.00 0.00 C ATOM 117 CG LYS A 8 3.042 -3.663 -0.274 1.00 0.00 C ATOM 118 CD LYS A 8 3.870 -3.486 1.009 1.00 0.00 C ATOM 119 CE LYS A 8 4.797 -2.273 0.889 1.00 0.00 C ATOM 120 NZ LYS A 8 5.934 -2.530 -0.012 1.00 0.00 N ATOM 0 H LYS A 8 -0.709 -5.598 0.024 1.00 0.00 H new ATOM 0 HA LYS A 8 1.407 -4.672 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.509 -5.730 -0.065 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.484 -4.835 -1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.719 -3.868 -1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.539 -2.723 -0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.205 -3.359 1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.459 -4.384 1.195 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.229 -1.419 0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.172 -2.005 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.535 -1.683 -0.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.492 -3.328 0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.579 -2.761 -0.962 1.00 0.00 H new ATOM 134 N TRP A 9 0.666 -2.305 1.662 1.00 0.00 N ATOM 135 CA TRP A 9 0.226 -0.913 1.540 1.00 0.00 C ATOM 136 C TRP A 9 0.826 -0.245 0.278 1.00 0.00 C ATOM 137 O TRP A 9 2.027 -0.338 0.038 1.00 0.00 O ATOM 138 CB TRP A 9 0.594 -0.147 2.829 1.00 0.00 C ATOM 139 CG TRP A 9 -0.135 -0.497 4.106 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.439 -1.057 5.196 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.509 -0.185 4.510 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.468 -1.094 6.235 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.660 -0.501 5.892 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.625 0.398 3.871 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.825 -0.210 6.616 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.810 0.680 4.580 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.904 0.398 5.955 1.00 0.00 C ATOM 0 H TRP A 9 1.346 -2.461 2.406 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.857 -0.886 1.419 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.660 -0.288 3.006 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.440 0.915 2.639 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.455 -1.420 5.245 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.277 -1.510 7.146 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.569 0.632 2.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.891 -0.450 7.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.652 1.116 4.064 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.802 0.648 6.500 1.00 0.00 H new ATOM 158 N THR A 10 0.008 0.491 -0.490 1.00 0.00 N ATOM 159 CA THR A 10 0.359 1.215 -1.733 1.00 0.00 C ATOM 160 C THR A 10 -0.091 2.680 -1.662 1.00 0.00 C ATOM 161 O THR A 10 -1.134 2.960 -1.078 1.00 0.00 O ATOM 162 CB THR A 10 -0.327 0.575 -2.955 1.00 0.00 C ATOM 163 OG1 THR A 10 -1.724 0.451 -2.755 1.00 0.00 O ATOM 164 CG2 THR A 10 0.240 -0.802 -3.302 1.00 0.00 C ATOM 0 H THR A 10 -0.977 0.607 -0.250 1.00 0.00 H new ATOM 0 HA THR A 10 1.443 1.159 -1.836 1.00 0.00 H new ATOM 0 HB THR A 10 -0.127 1.249 -3.788 1.00 0.00 H new ATOM 0 HG1 THR A 10 -1.900 0.191 -1.827 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.283 -1.202 -4.171 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.303 -0.712 -3.528 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.105 -1.475 -2.455 1.00 0.00 H new ATOM 172 N TRP A 11 0.658 3.634 -2.236 1.00 0.00 N ATOM 173 CA TRP A 11 0.351 5.073 -2.135 1.00 0.00 C ATOM 174 C TRP A 11 -0.505 5.542 -3.329 1.00 0.00 C ATOM 175 O TRP A 11 -0.025 6.231 -4.228 1.00 0.00 O ATOM 176 CB TRP A 11 1.648 5.882 -1.928 1.00 0.00 C ATOM 177 CG TRP A 11 1.463 7.360 -1.730 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.538 8.301 -2.700 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.143 8.087 -0.506 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.257 9.545 -2.172 1.00 0.00 N ATOM 181 CE2 TRP A 11 1.033 9.476 -0.814 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.923 7.707 0.833 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.735 10.445 0.158 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.632 8.667 1.818 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.539 10.034 1.489 1.00 0.00 C ATOM 0 H TRP A 11 1.494 3.432 -2.784 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.263 5.256 -1.254 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.172 5.480 -1.061 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.294 5.727 -2.792 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.782 8.107 -3.734 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.220 10.406 -2.718 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.979 6.664 1.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.658 11.488 -0.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.478 8.353 2.840 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.318 10.763 2.255 1.00 0.00 H new