USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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+ 160:sc= 2.42 (180deg=1.36) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -45:sc= 0.315 USER MOD Single : A 7 ASN : amide:sc= -0.291 X(o=-0.29,f=-0.19) 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 -3.243 9.758 0.619 1.00 0.00 N ATOM 2 CA SER A 1 -3.311 8.773 1.710 1.00 0.00 C ATOM 3 C SER A 1 -2.928 7.373 1.236 1.00 0.00 C ATOM 4 O SER A 1 -2.990 7.038 0.045 1.00 0.00 O ATOM 5 CB SER A 1 -4.686 8.769 2.386 1.00 0.00 C ATOM 6 OG SER A 1 -5.664 8.167 1.563 1.00 0.00 O ATOM 0 H1 SER A 1 -3.814 10.591 0.867 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.255 10.046 0.473 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.613 9.334 -0.255 1.00 0.00 H new ATOM 0 HA SER A 1 -2.578 9.079 2.456 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.626 8.233 3.333 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.982 9.792 2.617 1.00 0.00 H new ATOM 0 HG SER A 1 -6.530 8.178 2.022 1.00 0.00 H new ATOM 14 N TRP A 2 -2.426 6.570 2.175 1.00 0.00 N ATOM 15 CA TRP A 2 -2.218 5.149 1.956 1.00 0.00 C ATOM 16 C TRP A 2 -3.535 4.378 1.870 1.00 0.00 C ATOM 17 O TRP A 2 -4.506 4.713 2.546 1.00 0.00 O ATOM 18 CB TRP A 2 -1.361 4.576 3.099 1.00 0.00 C ATOM 19 CG TRP A 2 0.031 5.115 3.178 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.504 5.936 4.142 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.171 4.792 2.327 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.840 6.199 3.906 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.316 5.476 2.832 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.366 3.934 1.224 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.593 5.313 2.277 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.650 3.732 0.678 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.761 4.419 1.204 1.00 0.00 C ATOM 0 H TRP A 2 -2.155 6.891 3.104 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.707 5.033 1.000 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.865 4.774 4.045 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.309 3.493 2.986 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.072 6.326 4.968 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.403 6.847 4.457 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.518 3.424 0.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.435 5.865 2.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.782 3.048 -0.147 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.743 4.259 0.783 1.00 0.00 H new ATOM 38 N THR A 3 -3.482 3.261 1.141 1.00 0.00 N ATOM 39 CA THR A 3 -4.563 2.292 0.918 1.00 0.00 C ATOM 40 C THR A 3 -3.966 0.882 0.763 1.00 0.00 C ATOM 41 O THR A 3 -2.783 0.764 0.438 1.00 0.00 O ATOM 42 CB THR A 3 -5.358 2.671 -0.347 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.544 2.527 -1.489 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.883 4.112 -0.341 1.00 0.00 C ATOM 0 H THR A 3 -2.626 2.989 0.657 1.00 0.00 H new ATOM 0 HA THR A 3 -5.239 2.304 1.773 1.00 0.00 H new ATOM 0 HB THR A 3 -6.214 1.997 -0.364 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.665 2.925 -1.317 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.431 4.303 -1.263 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.547 4.254 0.512 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.044 4.804 -0.267 1.00 0.00 H new ATOM 52 N TRP A 4 -4.746 -0.179 1.018 1.00 0.00 N ATOM 53 CA TRP A 4 -4.304 -1.587 0.989 1.00 0.00 C ATOM 54 C TRP A 4 -4.722 -2.310 -0.302 1.00 0.00 C ATOM 55 O TRP A 4 -5.888 -2.278 -0.691 1.00 0.00 O ATOM 56 CB TRP A 4 -4.885 -2.325 2.206 1.00 0.00 C ATOM 57 CG TRP A 4 -4.622 -3.806 2.284 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.487 -4.782 1.914 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.443 -4.502 2.797 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.928 -6.020 2.177 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.699 -5.901 2.788 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.193 -4.092 3.300 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.801 -6.834 3.328 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.270 -5.014 3.827 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.578 -6.385 3.855 1.00 0.00 C ATOM 0 H TRP A 4 -5.733 -0.081 1.258 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.214 -1.591 1.022 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.487 -1.860 3.108 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.964 -2.169 2.216 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.463 -4.618 1.481 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.371 -6.910 1.947 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.936 -3.043 3.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.047 -7.886 3.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.322 -4.667 4.211 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.878 -7.090 4.279 1.00 0.00 H new ATOM 76 N GLU A 5 -3.772 -3.005 -0.936 1.00 0.00 N ATOM 77 CA GLU A 5 -3.948 -3.782 -2.165 1.00 0.00 C ATOM 78 C GLU A 5 -3.482 -5.243 -1.982 1.00 0.00 C ATOM 79 O GLU A 5 -2.374 -5.616 -2.380 1.00 0.00 O ATOM 80 CB GLU A 5 -3.183 -3.099 -3.316 1.00 0.00 C ATOM 81 CG GLU A 5 -3.867 -1.863 -3.919 1.00 0.00 C ATOM 82 CD GLU A 5 -5.155 -2.179 -4.684 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.100 -3.059 -5.573 1.00 0.00 O ATOM 84 OE2 GLU A 5 -6.173 -1.518 -4.385 1.00 0.00 O ATOM 0 H GLU A 5 -2.814 -3.042 -0.589 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.010 -3.814 -2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.198 -2.807 -2.952 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.026 -3.830 -4.109 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.095 -1.159 -3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.169 -1.365 -4.592 1.00 0.00 H new ATOM 91 N GLY A 6 -4.378 -6.120 -1.512 1.00 0.00 N ATOM 92 CA GLY A 6 -4.105 -7.554 -1.400 1.00 0.00 C ATOM 93 C GLY A 6 -3.149 -7.932 -0.270 1.00 0.00 C ATOM 94 O GLY A 6 -3.554 -8.613 0.667 1.00 0.00 O ATOM 0 H GLY A 6 -5.312 -5.853 -1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.048 -8.080 -1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.689 -7.906 -2.344 1.00 0.00 H new ATOM 98 N ASN A 7 -1.879 -7.528 -0.397 1.00 0.00 N ATOM 99 CA ASN A 7 -0.825 -7.756 0.597 1.00 0.00 C ATOM 100 C ASN A 7 0.117 -6.561 0.835 1.00 0.00 C ATOM 101 O ASN A 7 1.118 -6.728 1.536 1.00 0.00 O ATOM 102 CB ASN A 7 -0.057 -9.049 0.240 1.00 0.00 C ATOM 103 CG ASN A 7 0.978 -8.918 -0.876 1.00 0.00 C ATOM 104 OD1 ASN A 7 0.841 -9.479 -1.950 1.00 0.00 O ATOM 105 ND2 ASN A 7 2.065 -8.210 -0.637 1.00 0.00 N ATOM 0 H ASN A 7 -1.548 -7.020 -1.217 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.322 -7.877 1.559 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.446 -9.410 1.137 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -0.781 -9.812 -0.048 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.790 -8.132 -1.350 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.181 -7.740 0.261 1.00 0.00 H new ATOM 112 N LYS A 8 -0.130 -5.399 0.214 1.00 0.00 N ATOM 113 CA LYS A 8 0.805 -4.260 0.189 1.00 0.00 C ATOM 114 C LYS A 8 0.049 -2.933 0.307 1.00 0.00 C ATOM 115 O LYS A 8 -1.096 -2.826 -0.137 1.00 0.00 O ATOM 116 CB LYS A 8 1.590 -4.375 -1.132 1.00 0.00 C ATOM 117 CG LYS A 8 2.917 -3.599 -1.196 1.00 0.00 C ATOM 118 CD LYS A 8 3.642 -3.853 -2.531 1.00 0.00 C ATOM 119 CE LYS A 8 2.919 -3.255 -3.746 1.00 0.00 C ATOM 120 NZ LYS A 8 3.232 -1.828 -3.944 1.00 0.00 N ATOM 0 H LYS A 8 -0.997 -5.219 -0.293 1.00 0.00 H new ATOM 0 HA LYS A 8 1.491 -4.281 1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.799 -5.429 -1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.950 -4.029 -1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.724 -2.532 -1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.558 -3.899 -0.367 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.647 -3.435 -2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.752 -4.928 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.197 -3.812 -4.641 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.843 -3.373 -3.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.719 -1.472 -4.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.943 -1.289 -3.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.255 -1.714 -4.093 1.00 0.00 H new ATOM 134 N TRP A 9 0.684 -1.922 0.907 1.00 0.00 N ATOM 135 CA TRP A 9 0.147 -0.562 0.964 1.00 0.00 C ATOM 136 C TRP A 9 0.564 0.227 -0.283 1.00 0.00 C ATOM 137 O TRP A 9 1.650 0.018 -0.820 1.00 0.00 O ATOM 138 CB TRP A 9 0.608 0.148 2.246 1.00 0.00 C ATOM 139 CG TRP A 9 0.086 -0.440 3.522 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.789 -1.246 4.352 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.198 -0.203 4.186 1.00 0.00 C ATOM 142 NE1 TRP A 9 0.025 -1.547 5.461 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.162 -0.847 5.459 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.352 0.563 3.896 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.181 -0.700 6.411 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.386 0.713 4.840 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.294 0.097 6.100 1.00 0.00 C ATOM 0 H TRP A 9 1.588 -2.026 1.368 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.941 -0.617 0.984 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.697 0.136 2.278 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.302 1.193 2.194 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.794 -1.599 4.174 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.304 -2.204 6.190 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.441 1.042 2.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.111 -1.193 7.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.255 1.305 4.594 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.079 0.237 6.828 1.00 0.00 H new ATOM 158 N THR A 10 -0.282 1.164 -0.724 1.00 0.00 N ATOM 159 CA THR A 10 -0.009 2.057 -1.860 1.00 0.00 C ATOM 160 C THR A 10 -0.602 3.452 -1.624 1.00 0.00 C ATOM 161 O THR A 10 -1.702 3.585 -1.072 1.00 0.00 O ATOM 162 CB THR A 10 -0.477 1.395 -3.165 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.021 2.150 -4.256 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.985 1.224 -3.341 1.00 0.00 C ATOM 0 H THR A 10 -1.193 1.328 -0.295 1.00 0.00 H new ATOM 0 HA THR A 10 1.065 2.215 -1.954 1.00 0.00 H new ATOM 0 HB THR A 10 -0.058 0.390 -3.114 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.316 1.730 -5.091 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.188 0.746 -4.299 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.377 0.603 -2.536 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.468 2.201 -3.314 1.00 0.00 H new ATOM 172 N TRP A 11 0.198 4.499 -1.884 1.00 0.00 N ATOM 173 CA TRP A 11 -0.211 5.903 -1.772 1.00 0.00 C ATOM 174 C TRP A 11 -1.103 6.269 -2.961 1.00 0.00 C ATOM 175 O TRP A 11 -0.635 6.319 -4.096 1.00 0.00 O ATOM 176 CB TRP A 11 0.988 6.862 -1.681 1.00 0.00 C ATOM 177 CG TRP A 11 0.591 8.285 -1.407 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.438 9.278 -2.316 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.277 8.882 -0.117 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.049 10.440 -1.671 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.057 10.253 -0.308 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.259 8.388 1.203 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.407 11.093 0.762 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.079 9.220 2.285 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.421 10.567 2.067 1.00 0.00 C ATOM 0 H TRP A 11 1.167 4.387 -2.184 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.768 6.014 -0.842 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.658 6.521 -0.892 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.548 6.822 -2.615 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.595 9.179 -3.380 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.136 11.324 -2.145 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.509 7.353 1.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.662 12.128 0.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.076 8.823 3.289 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.694 11.197 2.901 1.00 0.00 H new ATOM 196 N LYS A 12 -2.387 6.529 -2.692 1.00 0.00 N ATOM 197 CA LYS A 12 -3.392 6.872 -3.711 1.00 0.00 C ATOM 198 C LYS A 12 -4.187 8.141 -3.387 1.00 0.00 C ATOM 199 O LYS A 12 -4.944 8.621 -4.221 1.00 0.00 O ATOM 200 CB LYS A 12 -4.312 5.657 -3.952 1.00 0.00 C ATOM 201 CG LYS A 12 -3.688 4.573 -4.856 1.00 0.00 C ATOM 202 CD LYS A 12 -3.481 5.001 -6.320 1.00 0.00 C ATOM 203 CE LYS A 12 -4.776 5.456 -7.004 1.00 0.00 C ATOM 204 NZ LYS A 12 -4.499 6.113 -8.291 1.00 0.00 N ATOM 0 H LYS A 12 -2.766 6.507 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.859 7.109 -4.632 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.569 5.212 -2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.243 6.001 -4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.725 4.279 -4.437 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.327 3.690 -4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.754 5.813 -6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.056 4.168 -6.879 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.426 4.596 -7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.313 6.144 -6.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.394 6.409 -8.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.898 6.947 -8.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.008 5.448 -8.922 1.00 0.00 H new HETATM 218 N NH2 A 13 -4.002 8.736 -2.218 1.00 0.00 N TER 221 NH2 A 13