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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0.675 USER MOD Set 1.2: A 10 THR OG1 : rot 62:sc= 0.765 USER MOD Single : A 6 ASN : amide:sc= -0.0229 K(o=-0.023,f=-1.1) USER MOD Single : A 8 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.559) USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.535 5.988 1.828 1.00 0.00 N ATOM 15 CA TRP A 2 -2.169 4.579 1.807 1.00 0.00 C ATOM 16 C TRP A 2 -3.415 3.690 1.608 1.00 0.00 C ATOM 17 O TRP A 2 -4.439 3.897 2.256 1.00 0.00 O ATOM 18 CB TRP A 2 -1.415 4.240 3.099 1.00 0.00 C ATOM 19 CG TRP A 2 -0.023 4.803 3.199 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.359 5.846 3.975 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.203 4.316 2.561 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.728 6.017 3.881 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.305 5.070 3.064 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.504 3.301 1.629 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.633 4.797 2.706 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.836 3.002 1.275 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.901 3.740 1.820 1.00 0.00 C ATOM 0 HA TRP A 2 -1.510 4.381 0.962 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.997 4.603 3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.358 3.156 3.193 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.304 6.451 4.575 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.247 6.754 4.358 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.698 2.741 1.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.440 5.392 3.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.039 2.200 0.580 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.920 3.496 1.559 1.00 0.00 H new ATOM 38 N THR A 3 -3.315 2.693 0.722 1.00 0.00 N ATOM 39 CA THR A 3 -4.360 1.710 0.370 1.00 0.00 C ATOM 40 C THR A 3 -3.807 0.284 0.482 1.00 0.00 C ATOM 41 O THR A 3 -2.645 0.061 0.149 1.00 0.00 O ATOM 42 CB THR A 3 -4.877 1.940 -1.063 1.00 0.00 C ATOM 43 OG1 THR A 3 -3.833 1.988 -2.012 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.640 3.258 -1.211 1.00 0.00 C ATOM 0 H THR A 3 -2.454 2.537 0.198 1.00 0.00 H new ATOM 0 HA THR A 3 -5.187 1.840 1.068 1.00 0.00 H new ATOM 0 HB THR A 3 -5.534 1.090 -1.247 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.209 2.134 -2.905 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.981 3.367 -2.241 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.501 3.257 -0.542 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.983 4.089 -0.956 1.00 0.00 H new ATOM 52 N TRP A 4 -4.588 -0.673 1.001 1.00 0.00 N ATOM 53 CA TRP A 4 -4.152 -2.069 1.114 1.00 0.00 C ATOM 54 C TRP A 4 -4.277 -2.824 -0.219 1.00 0.00 C ATOM 55 O TRP A 4 -5.361 -2.933 -0.793 1.00 0.00 O ATOM 56 CB TRP A 4 -4.912 -2.754 2.266 1.00 0.00 C ATOM 57 CG TRP A 4 -4.604 -4.205 2.516 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.329 -5.249 2.050 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.532 -4.799 3.313 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.773 -6.436 2.486 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.638 -6.218 3.234 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.473 -4.290 4.094 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.723 -7.080 3.857 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.554 -5.139 4.736 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.672 -6.533 4.609 1.00 0.00 C ATOM 0 H TRP A 4 -5.531 -0.503 1.351 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.089 -2.088 1.354 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.708 -2.201 3.183 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.980 -2.663 2.069 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.210 -5.166 1.430 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.156 -7.359 2.280 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.365 -3.221 4.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.826 -8.151 3.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.755 -4.718 5.328 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.955 -7.183 5.089 1.00 0.00 H new ATOM 76 N GLU A 5 -3.154 -3.369 -0.698 1.00 0.00 N ATOM 77 CA GLU A 5 -3.039 -4.068 -1.974 1.00 0.00 C ATOM 78 C GLU A 5 -2.147 -5.308 -1.790 1.00 0.00 C ATOM 79 O GLU A 5 -1.012 -5.164 -1.349 1.00 0.00 O ATOM 80 CB GLU A 5 -2.465 -3.100 -3.031 1.00 0.00 C ATOM 81 CG GLU A 5 -2.244 -3.722 -4.422 1.00 0.00 C ATOM 82 CD GLU A 5 -3.485 -4.428 -4.970 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.346 -3.721 -5.536 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.555 -5.666 -4.815 1.00 0.00 O ATOM 0 H GLU A 5 -2.272 -3.332 -0.187 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.016 -4.404 -2.320 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.141 -2.251 -3.131 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.514 -2.709 -2.668 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.941 -2.940 -5.119 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.422 -4.436 -4.367 1.00 0.00 H new ATOM 91 N ASN A 6 -2.647 -6.514 -2.103 1.00 0.00 N ATOM 92 CA ASN A 6 -1.919 -7.800 -2.117 1.00 0.00 C ATOM 93 C ASN A 6 -0.816 -7.961 -1.039 1.00 0.00 C ATOM 94 O ASN A 6 0.312 -8.348 -1.341 1.00 0.00 O ATOM 95 CB ASN A 6 -1.399 -8.081 -3.549 1.00 0.00 C ATOM 96 CG ASN A 6 -2.453 -8.618 -4.504 1.00 0.00 C ATOM 97 OD1 ASN A 6 -3.472 -9.167 -4.115 1.00 0.00 O ATOM 98 ND2 ASN A 6 -2.213 -8.517 -5.796 1.00 0.00 N ATOM 0 H ASN A 6 -3.625 -6.628 -2.369 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.642 -8.563 -1.830 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.988 -7.159 -3.961 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.579 -8.797 -3.491 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.878 -8.897 -6.470 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.362 -8.059 -6.122 1.00 0.00 H new ATOM 105 N GLY A 7 -1.147 -7.715 0.236 1.00 0.00 N ATOM 106 CA GLY A 7 -0.221 -7.945 1.352 1.00 0.00 C ATOM 107 C GLY A 7 0.611 -6.727 1.771 1.00 0.00 C ATOM 108 O GLY A 7 1.366 -6.831 2.738 1.00 0.00 O ATOM 0 H GLY A 7 -2.057 -7.354 0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.794 -8.288 2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.458 -8.753 1.079 1.00 0.00 H new ATOM 112 N LYS A 8 0.495 -5.586 1.073 1.00 0.00 N ATOM 113 CA LYS A 8 1.252 -4.361 1.350 1.00 0.00 C ATOM 114 C LYS A 8 0.339 -3.128 1.347 1.00 0.00 C ATOM 115 O LYS A 8 -0.842 -3.191 0.999 1.00 0.00 O ATOM 116 CB LYS A 8 2.461 -4.246 0.384 1.00 0.00 C ATOM 117 CG LYS A 8 2.103 -4.163 -1.113 1.00 0.00 C ATOM 118 CD LYS A 8 3.288 -4.303 -2.089 1.00 0.00 C ATOM 119 CE LYS A 8 4.226 -3.097 -2.240 1.00 0.00 C ATOM 120 NZ LYS A 8 5.161 -2.943 -1.112 1.00 0.00 N ATOM 0 H LYS A 8 -0.143 -5.490 0.283 1.00 0.00 H new ATOM 0 HA LYS A 8 1.664 -4.414 2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.037 -3.360 0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.111 -5.107 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.376 -4.943 -1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.613 -3.207 -1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.886 -5.157 -1.772 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.887 -4.543 -3.074 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.795 -3.201 -3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.629 -2.190 -2.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.013 -2.441 -1.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.703 -2.398 -0.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.427 -3.881 -0.751 1.00 0.00 H new ATOM 134 N TRP A 9 0.904 -1.987 1.742 1.00 0.00 N ATOM 135 CA TRP A 9 0.276 -0.681 1.579 1.00 0.00 C ATOM 136 C TRP A 9 0.870 -0.022 0.324 1.00 0.00 C ATOM 137 O TRP A 9 2.085 -0.048 0.127 1.00 0.00 O ATOM 138 CB TRP A 9 0.481 0.165 2.845 1.00 0.00 C ATOM 139 CG TRP A 9 -0.279 -0.268 4.066 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.241 -0.911 5.133 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.683 -0.030 4.394 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.740 -1.090 6.089 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.947 -0.562 5.687 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.750 0.622 3.745 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -3.208 -0.476 6.297 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.014 0.741 4.353 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.247 0.185 5.622 1.00 0.00 C ATOM 0 H TRP A 9 1.820 -1.946 2.189 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.801 -0.776 1.444 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.544 0.167 3.087 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.204 1.194 2.617 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.267 -1.236 5.225 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.589 -1.556 6.984 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.595 1.039 2.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.377 -0.912 7.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.809 1.263 3.841 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.223 0.266 6.077 1.00 0.00 H new ATOM 158 N THR A 10 0.024 0.578 -0.517 1.00 0.00 N ATOM 159 CA THR A 10 0.399 1.387 -1.689 1.00 0.00 C ATOM 160 C THR A 10 -0.014 2.843 -1.489 1.00 0.00 C ATOM 161 O THR A 10 -1.007 3.115 -0.818 1.00 0.00 O ATOM 162 CB THR A 10 -0.253 0.848 -2.974 1.00 0.00 C ATOM 163 OG1 THR A 10 -1.605 0.491 -2.768 1.00 0.00 O ATOM 164 CG2 THR A 10 0.488 -0.376 -3.504 1.00 0.00 C ATOM 0 H THR A 10 -0.987 0.513 -0.398 1.00 0.00 H new ATOM 0 HA THR A 10 1.482 1.325 -1.794 1.00 0.00 H new ATOM 0 HB THR A 10 -0.199 1.657 -3.702 1.00 0.00 H new ATOM 0 HG1 THR A 10 -2.116 1.284 -2.503 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.001 -0.731 -4.412 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.521 -0.108 -3.727 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.472 -1.165 -2.752 1.00 0.00 H new ATOM 172 N TRP A 11 0.739 3.790 -2.062 1.00 0.00 N ATOM 173 CA TRP A 11 0.451 5.227 -1.990 1.00 0.00 C ATOM 174 C TRP A 11 -0.348 5.614 -3.234 1.00 0.00 C ATOM 175 O TRP A 11 0.222 5.884 -4.292 1.00 0.00 O ATOM 176 CB TRP A 11 1.752 6.026 -1.828 1.00 0.00 C ATOM 177 CG TRP A 11 1.587 7.509 -1.681 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.565 8.418 -2.682 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.404 8.277 -0.456 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.455 9.693 -2.154 1.00 0.00 N ATOM 181 CE2 TRP A 11 1.354 9.664 -0.779 1.00 0.00 C ATOM 182 CE3 TRP A 11 1.255 7.928 0.897 1.00 0.00 C ATOM 183 CZ2 TRP A 11 1.206 10.658 0.204 1.00 0.00 C ATOM 184 CZ3 TRP A 11 1.067 8.906 1.887 1.00 0.00 C ATOM 185 CH2 TRP A 11 1.056 10.271 1.549 1.00 0.00 C ATOM 0 H TRP A 11 1.580 3.575 -2.598 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.152 5.465 -1.113 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.282 5.649 -0.954 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.386 5.833 -2.693 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.624 8.184 -3.735 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.449 10.547 -2.712 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.286 6.887 1.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.207 11.703 -0.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.930 8.608 2.916 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.933 11.019 2.318 1.00 0.00 H new