USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.11 USER MOD Single : A 3 THR OG1 : rot 31:sc= 0.41 USER MOD Single : A 7 ASN : amide:sc= -0.0535 X(o=-0.053,f=-0.089) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.04 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.676 8.839 1.947 1.00 0.00 N ATOM 2 CA SER A 1 -3.237 8.734 1.642 1.00 0.00 C ATOM 3 C SER A 1 -2.823 7.301 1.310 1.00 0.00 C ATOM 4 O SER A 1 -2.605 6.995 0.137 1.00 0.00 O ATOM 5 CB SER A 1 -2.370 9.316 2.766 1.00 0.00 C ATOM 6 OG SER A 1 -2.657 8.707 4.013 1.00 0.00 O ATOM 0 H1 SER A 1 -4.913 9.828 2.166 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.229 8.525 1.124 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.902 8.239 2.766 1.00 0.00 H new ATOM 0 HA SER A 1 -3.064 9.336 0.750 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.317 9.174 2.525 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.539 10.390 2.837 1.00 0.00 H new ATOM 0 HG SER A 1 -2.087 9.099 4.707 1.00 0.00 H new ATOM 14 N TRP A 2 -2.666 6.444 2.324 1.00 0.00 N ATOM 15 CA TRP A 2 -2.184 5.077 2.185 1.00 0.00 C ATOM 16 C TRP A 2 -3.343 4.082 2.197 1.00 0.00 C ATOM 17 O TRP A 2 -4.152 4.049 3.120 1.00 0.00 O ATOM 18 CB TRP A 2 -1.120 4.786 3.252 1.00 0.00 C ATOM 19 CG TRP A 2 0.180 5.510 3.028 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.719 6.456 3.832 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.143 5.319 1.945 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.937 6.863 3.319 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.274 6.154 2.187 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.205 4.474 0.817 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.412 6.143 1.363 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.339 4.459 -0.020 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.437 5.293 0.245 1.00 0.00 C ATOM 0 H TRP A 2 -2.878 6.695 3.290 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.702 4.958 1.215 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.515 5.062 4.230 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.928 3.713 3.277 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.267 6.835 4.736 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.515 7.597 3.728 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.370 3.828 0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.256 6.779 1.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.364 3.799 -0.874 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.297 5.281 -0.408 1.00 0.00 H new ATOM 38 N THR A 3 -3.407 3.283 1.132 1.00 0.00 N ATOM 39 CA THR A 3 -4.495 2.358 0.787 1.00 0.00 C ATOM 40 C THR A 3 -3.942 0.946 0.611 1.00 0.00 C ATOM 41 O THR A 3 -2.922 0.758 -0.056 1.00 0.00 O ATOM 42 CB THR A 3 -5.204 2.795 -0.507 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.292 3.275 -1.471 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.257 3.884 -0.268 1.00 0.00 C ATOM 0 H THR A 3 -2.656 3.260 0.442 1.00 0.00 H new ATOM 0 HA THR A 3 -5.220 2.371 1.601 1.00 0.00 H new ATOM 0 HB THR A 3 -5.697 1.896 -0.875 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.432 2.819 -1.363 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.724 4.153 -1.215 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.017 3.511 0.418 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.779 4.764 0.163 1.00 0.00 H new ATOM 52 N TRP A 4 -4.604 -0.038 1.232 1.00 0.00 N ATOM 53 CA TRP A 4 -4.217 -1.447 1.168 1.00 0.00 C ATOM 54 C TRP A 4 -4.640 -2.098 -0.154 1.00 0.00 C ATOM 55 O TRP A 4 -5.763 -1.925 -0.626 1.00 0.00 O ATOM 56 CB TRP A 4 -4.799 -2.196 2.371 1.00 0.00 C ATOM 57 CG TRP A 4 -4.534 -3.674 2.420 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.413 -4.638 2.059 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.344 -4.377 2.899 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.862 -5.881 2.306 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.630 -5.772 2.911 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.068 -3.984 3.359 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.748 -6.715 3.450 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.139 -4.933 3.829 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.487 -6.294 3.902 1.00 0.00 C ATOM 0 H TRP A 4 -5.435 0.128 1.800 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.129 -1.506 1.207 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.402 -1.746 3.281 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.878 -2.040 2.383 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.394 -4.463 1.642 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.311 -6.766 2.070 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.800 -2.938 3.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.034 -7.754 3.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.154 -4.614 4.135 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.787 -7.012 4.304 1.00 0.00 H new ATOM 76 N GLU A 5 -3.717 -2.857 -0.743 1.00 0.00 N ATOM 77 CA GLU A 5 -3.848 -3.482 -2.050 1.00 0.00 C ATOM 78 C GLU A 5 -3.261 -4.905 -2.032 1.00 0.00 C ATOM 79 O GLU A 5 -2.044 -5.103 -2.064 1.00 0.00 O ATOM 80 CB GLU A 5 -3.190 -2.574 -3.103 1.00 0.00 C ATOM 81 CG GLU A 5 -3.474 -3.057 -4.530 1.00 0.00 C ATOM 82 CD GLU A 5 -2.934 -2.072 -5.565 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.694 -2.019 -5.715 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.771 -1.383 -6.189 1.00 0.00 O ATOM 0 H GLU A 5 -2.821 -3.059 -0.300 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.900 -3.594 -2.314 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.558 -1.555 -2.985 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.113 -2.546 -2.937 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.018 -4.035 -4.683 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.548 -3.181 -4.668 1.00 0.00 H new ATOM 91 N GLY A 6 -4.135 -5.918 -2.050 1.00 0.00 N ATOM 92 CA GLY A 6 -3.736 -7.321 -1.989 1.00 0.00 C ATOM 93 C GLY A 6 -3.161 -7.737 -0.636 1.00 0.00 C ATOM 94 O GLY A 6 -3.850 -8.357 0.167 1.00 0.00 O ATOM 0 H GLY A 6 -5.144 -5.782 -2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.600 -7.946 -2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.994 -7.513 -2.764 1.00 0.00 H new ATOM 98 N ASN A 7 -1.876 -7.422 -0.438 1.00 0.00 N ATOM 99 CA ASN A 7 -1.032 -7.781 0.708 1.00 0.00 C ATOM 100 C ASN A 7 0.021 -6.699 1.041 1.00 0.00 C ATOM 101 O ASN A 7 0.960 -6.957 1.793 1.00 0.00 O ATOM 102 CB ASN A 7 -0.421 -9.176 0.472 1.00 0.00 C ATOM 103 CG ASN A 7 -1.460 -10.250 0.753 1.00 0.00 C ATOM 104 OD1 ASN A 7 -1.932 -10.407 1.867 1.00 0.00 O ATOM 105 ND2 ASN A 7 -1.877 -11.001 -0.245 1.00 0.00 N ATOM 0 H ASN A 7 -1.361 -6.870 -1.124 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.656 -7.830 1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.068 -9.259 -0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.445 -9.317 1.119 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.592 -11.711 -0.085 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.485 -10.873 -1.178 1.00 0.00 H new ATOM 112 N LYS A 8 -0.136 -5.485 0.492 1.00 0.00 N ATOM 113 CA LYS A 8 0.743 -4.327 0.695 1.00 0.00 C ATOM 114 C LYS A 8 -0.070 -3.029 0.756 1.00 0.00 C ATOM 115 O LYS A 8 -1.280 -3.043 0.548 1.00 0.00 O ATOM 116 CB LYS A 8 1.781 -4.280 -0.445 1.00 0.00 C ATOM 117 CG LYS A 8 1.187 -3.858 -1.805 1.00 0.00 C ATOM 118 CD LYS A 8 2.266 -3.767 -2.885 1.00 0.00 C ATOM 119 CE LYS A 8 1.611 -3.701 -4.265 1.00 0.00 C ATOM 120 NZ LYS A 8 2.622 -3.527 -5.322 1.00 0.00 N ATOM 0 H LYS A 8 -0.914 -5.276 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 8 1.262 -4.428 1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.575 -3.584 -0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.240 -5.263 -0.548 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.426 -4.577 -2.109 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.691 -2.893 -1.703 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.883 -2.883 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.926 -4.632 -2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.044 -4.614 -4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.902 -2.874 -4.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.152 -3.485 -6.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.146 -2.643 -5.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.283 -4.329 -5.305 1.00 0.00 H new ATOM 134 N TRP A 9 0.603 -1.896 0.971 1.00 0.00 N ATOM 135 CA TRP A 9 0.011 -0.562 0.836 1.00 0.00 C ATOM 136 C TRP A 9 0.596 0.145 -0.392 1.00 0.00 C ATOM 137 O TRP A 9 1.753 -0.077 -0.749 1.00 0.00 O ATOM 138 CB TRP A 9 0.292 0.302 2.082 1.00 0.00 C ATOM 139 CG TRP A 9 -0.110 -0.234 3.427 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.648 -1.038 4.207 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.299 0.075 4.219 1.00 0.00 C ATOM 142 NE1 TRP A 9 0.040 -1.201 5.436 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.157 -0.520 5.506 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.467 0.831 3.994 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.101 -0.341 6.529 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.440 0.991 4.998 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.253 0.422 6.269 1.00 0.00 C ATOM 0 H TRP A 9 1.585 -1.878 1.247 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.066 -0.686 0.726 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.363 0.504 2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -0.210 1.260 1.942 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.586 -1.485 3.913 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.428 -1.757 6.198 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.618 1.297 3.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.945 -0.783 7.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.337 1.555 4.790 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -3.991 0.570 7.043 1.00 0.00 H new ATOM 158 N THR A 10 -0.168 1.082 -0.953 1.00 0.00 N ATOM 159 CA THR A 10 0.276 2.030 -1.982 1.00 0.00 C ATOM 160 C THR A 10 -0.496 3.350 -1.822 1.00 0.00 C ATOM 161 O THR A 10 -1.499 3.409 -1.096 1.00 0.00 O ATOM 162 CB THR A 10 0.212 1.446 -3.403 1.00 0.00 C ATOM 163 OG1 THR A 10 0.726 2.398 -4.307 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.196 1.058 -3.850 1.00 0.00 C ATOM 0 H THR A 10 -1.147 1.209 -0.697 1.00 0.00 H new ATOM 0 HA THR A 10 1.335 2.239 -1.833 1.00 0.00 H new ATOM 0 HB THR A 10 0.802 0.530 -3.392 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.692 2.036 -5.217 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.158 0.654 -4.862 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.598 0.304 -3.173 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.838 1.939 -3.834 1.00 0.00 H new ATOM 172 N TRP A 11 0.038 4.430 -2.400 1.00 0.00 N ATOM 173 CA TRP A 11 -0.417 5.809 -2.205 1.00 0.00 C ATOM 174 C TRP A 11 -1.540 6.155 -3.185 1.00 0.00 C ATOM 175 O TRP A 11 -1.443 5.868 -4.379 1.00 0.00 O ATOM 176 CB TRP A 11 0.774 6.769 -2.375 1.00 0.00 C ATOM 177 CG TRP A 11 0.489 8.242 -2.375 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.323 8.993 -3.488 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.450 9.178 -1.251 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.185 10.322 -3.135 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.285 10.498 -1.771 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.595 9.056 0.150 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.275 11.637 -0.950 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.609 10.194 0.981 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.446 11.482 0.436 1.00 0.00 C ATOM 0 H TRP A 11 0.829 4.365 -3.041 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.817 5.913 -1.196 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.486 6.565 -1.575 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.271 6.524 -3.314 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.302 8.612 -4.498 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.029 11.079 -3.801 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.697 8.075 0.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.138 12.619 -1.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.746 10.077 2.046 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.452 12.348 1.081 1.00 0.00 H new ATOM 196 N LYS A 12 -2.564 6.856 -2.686 1.00 0.00 N ATOM 197 CA LYS A 12 -3.657 7.433 -3.486 1.00 0.00 C ATOM 198 C LYS A 12 -3.855 8.935 -3.231 1.00 0.00 C ATOM 199 O LYS A 12 -4.638 9.573 -3.921 1.00 0.00 O ATOM 200 CB LYS A 12 -4.957 6.631 -3.256 1.00 0.00 C ATOM 201 CG LYS A 12 -4.941 5.185 -3.795 1.00 0.00 C ATOM 202 CD LYS A 12 -5.331 4.952 -5.265 1.00 0.00 C ATOM 203 CE LYS A 12 -4.476 5.717 -6.276 1.00 0.00 C ATOM 204 NZ LYS A 12 -5.125 6.973 -6.688 1.00 0.00 N ATOM 0 H LYS A 12 -2.661 7.044 -1.688 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.378 7.352 -4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.162 6.601 -2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.783 7.167 -3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.937 4.787 -3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.612 4.591 -3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.261 3.886 -5.482 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.374 5.237 -5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.502 5.936 -5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.300 5.093 -7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.520 7.468 -7.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.044 6.761 -7.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.270 7.578 -5.855 1.00 0.00 H new HETATM 218 N NH2 A 13 -3.133 9.539 -2.293 1.00 0.00 N TER 221 NH2 A 13