USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 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+ 145:sc= 1.85 (180deg=1.08) USER MOD Single : A 1 SER OG : rot 180:sc=-0.00512 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 1.16 K(o=1.2,f=-0.22) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 17:sc= 0.598 USER MOD Single : A 12 LYS NZ :NH3+ 152:sc= -0.0316 (180deg=-0.729) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.168 9.416 -0.017 1.00 0.00 N ATOM 2 CA SER A 1 -3.213 8.615 1.223 1.00 0.00 C ATOM 3 C SER A 1 -2.896 7.148 0.966 1.00 0.00 C ATOM 4 O SER A 1 -3.025 6.663 -0.161 1.00 0.00 O ATOM 5 CB SER A 1 -4.560 8.751 1.921 1.00 0.00 C ATOM 6 OG SER A 1 -4.487 8.145 3.196 1.00 0.00 O ATOM 0 H1 SER A 1 -3.894 10.160 0.024 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.229 9.853 -0.114 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.349 8.800 -0.835 1.00 0.00 H new ATOM 0 HA SER A 1 -2.440 9.012 1.881 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.827 9.803 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.341 8.279 1.325 1.00 0.00 H new ATOM 0 HG SER A 1 -5.351 8.232 3.649 1.00 0.00 H new ATOM 14 N TRP A 2 -2.407 6.467 2.007 1.00 0.00 N ATOM 15 CA TRP A 2 -2.197 5.029 2.008 1.00 0.00 C ATOM 16 C TRP A 2 -3.502 4.238 1.958 1.00 0.00 C ATOM 17 O TRP A 2 -4.482 4.534 2.637 1.00 0.00 O ATOM 18 CB TRP A 2 -1.347 4.603 3.223 1.00 0.00 C ATOM 19 CG TRP A 2 0.054 5.133 3.237 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.584 6.001 4.131 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.127 4.801 2.309 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.917 6.214 3.828 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.305 5.499 2.708 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.206 3.977 1.166 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.507 5.392 1.990 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.402 3.872 0.428 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.549 4.583 0.837 1.00 0.00 C ATOM 0 H TRP A 2 -2.144 6.914 2.885 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.653 4.792 1.093 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.852 4.930 4.132 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.307 3.514 3.255 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.050 6.456 4.952 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.537 6.822 4.363 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.337 3.418 0.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.388 5.923 2.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.440 3.246 -0.452 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.462 4.507 0.265 1.00 0.00 H new ATOM 38 N THR A 3 -3.477 3.156 1.185 1.00 0.00 N ATOM 39 CA THR A 3 -4.575 2.226 0.946 1.00 0.00 C ATOM 40 C THR A 3 -3.982 0.831 0.743 1.00 0.00 C ATOM 41 O THR A 3 -2.919 0.678 0.140 1.00 0.00 O ATOM 42 CB THR A 3 -5.352 2.732 -0.277 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.104 3.846 0.151 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.310 1.718 -0.889 1.00 0.00 C ATOM 0 H THR A 3 -2.634 2.889 0.676 1.00 0.00 H new ATOM 0 HA THR A 3 -5.269 2.166 1.784 1.00 0.00 H new ATOM 0 HB THR A 3 -4.623 2.961 -1.054 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.617 4.204 -0.603 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.814 2.165 -1.746 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.752 0.840 -1.213 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.051 1.423 -0.146 1.00 0.00 H new ATOM 52 N TRP A 4 -4.596 -0.177 1.364 1.00 0.00 N ATOM 53 CA TRP A 4 -4.223 -1.573 1.171 1.00 0.00 C ATOM 54 C TRP A 4 -4.482 -2.065 -0.260 1.00 0.00 C ATOM 55 O TRP A 4 -5.517 -1.785 -0.862 1.00 0.00 O ATOM 56 CB TRP A 4 -4.942 -2.404 2.245 1.00 0.00 C ATOM 57 CG TRP A 4 -4.563 -3.848 2.364 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.341 -4.918 2.082 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.324 -4.396 2.899 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.676 -6.076 2.442 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.455 -5.805 3.021 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.106 -3.828 3.308 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.450 -6.603 3.592 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.075 -4.616 3.845 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.246 -6.002 3.997 1.00 0.00 C ATOM 0 H TRP A 4 -5.368 -0.044 2.017 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.146 -1.689 1.293 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.769 -1.929 3.211 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -6.013 -2.351 2.051 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.327 -4.875 1.644 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.044 -7.016 2.297 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.959 -2.763 3.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.601 -7.665 3.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.145 -4.154 4.143 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.456 -6.603 4.423 1.00 0.00 H new ATOM 76 N GLU A 5 -3.525 -2.830 -0.788 1.00 0.00 N ATOM 77 CA GLU A 5 -3.416 -3.301 -2.166 1.00 0.00 C ATOM 78 C GLU A 5 -3.149 -4.819 -2.158 1.00 0.00 C ATOM 79 O GLU A 5 -2.093 -5.311 -2.563 1.00 0.00 O ATOM 80 CB GLU A 5 -2.329 -2.479 -2.895 1.00 0.00 C ATOM 81 CG GLU A 5 -2.351 -2.585 -4.431 1.00 0.00 C ATOM 82 CD GLU A 5 -3.510 -1.834 -5.098 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.846 -0.723 -4.628 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.026 -2.372 -6.101 1.00 0.00 O ATOM 0 H GLU A 5 -2.747 -3.161 -0.217 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.344 -3.150 -2.718 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.440 -1.431 -2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.351 -2.801 -2.538 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.410 -2.200 -4.824 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.406 -3.637 -4.710 1.00 0.00 H new ATOM 91 N GLY A 6 -4.137 -5.591 -1.688 1.00 0.00 N ATOM 92 CA GLY A 6 -4.053 -7.048 -1.599 1.00 0.00 C ATOM 93 C GLY A 6 -3.249 -7.561 -0.404 1.00 0.00 C ATOM 94 O GLY A 6 -3.807 -8.192 0.490 1.00 0.00 O ATOM 0 H GLY A 6 -5.025 -5.214 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.062 -7.456 -1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.604 -7.431 -2.515 1.00 0.00 H new ATOM 98 N ASN A 7 -1.931 -7.329 -0.432 1.00 0.00 N ATOM 99 CA ASN A 7 -0.959 -7.767 0.583 1.00 0.00 C ATOM 100 C ASN A 7 0.142 -6.713 0.823 1.00 0.00 C ATOM 101 O ASN A 7 1.152 -6.977 1.478 1.00 0.00 O ATOM 102 CB ASN A 7 -0.425 -9.155 0.158 1.00 0.00 C ATOM 103 CG ASN A 7 0.110 -10.026 1.294 1.00 0.00 C ATOM 104 OD1 ASN A 7 -0.314 -11.154 1.477 1.00 0.00 O ATOM 105 ND2 ASN A 7 1.055 -9.560 2.082 1.00 0.00 N ATOM 0 H ASN A 7 -1.492 -6.810 -1.193 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.439 -7.867 1.557 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.227 -9.696 -0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.371 -9.011 -0.573 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.424 -10.141 2.835 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.419 -8.618 1.940 1.00 0.00 H new ATOM 112 N LYS A 8 -0.068 -5.485 0.348 1.00 0.00 N ATOM 113 CA LYS A 8 0.830 -4.361 0.574 1.00 0.00 C ATOM 114 C LYS A 8 0.028 -3.076 0.700 1.00 0.00 C ATOM 115 O LYS A 8 -1.191 -3.086 0.562 1.00 0.00 O ATOM 116 CB LYS A 8 1.911 -4.330 -0.518 1.00 0.00 C ATOM 117 CG LYS A 8 1.440 -4.015 -1.949 1.00 0.00 C ATOM 118 CD LYS A 8 2.667 -4.093 -2.872 1.00 0.00 C ATOM 119 CE LYS A 8 2.311 -4.094 -4.357 1.00 0.00 C ATOM 120 NZ LYS A 8 3.533 -3.983 -5.177 1.00 0.00 N ATOM 0 H LYS A 8 -0.884 -5.243 -0.215 1.00 0.00 H new ATOM 0 HA LYS A 8 1.362 -4.474 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.659 -3.589 -0.235 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.410 -5.299 -0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.677 -4.726 -2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.990 -3.023 -1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.323 -3.248 -2.664 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.229 -4.997 -2.640 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.778 -5.010 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.640 -3.264 -4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.276 -3.985 -6.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.026 -3.097 -4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.159 -4.789 -4.978 1.00 0.00 H new ATOM 134 N TRP A 9 0.710 -1.968 0.958 1.00 0.00 N ATOM 135 CA TRP A 9 0.102 -0.642 0.958 1.00 0.00 C ATOM 136 C TRP A 9 0.445 0.081 -0.345 1.00 0.00 C ATOM 137 O TRP A 9 1.332 -0.320 -1.101 1.00 0.00 O ATOM 138 CB TRP A 9 0.535 0.118 2.217 1.00 0.00 C ATOM 139 CG TRP A 9 0.009 -0.457 3.501 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.663 -1.352 4.277 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.225 -0.133 4.219 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.062 -1.585 5.427 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.176 -0.776 5.494 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.329 0.716 3.969 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.127 -0.541 6.496 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.284 0.975 4.975 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.179 0.355 6.237 1.00 0.00 C ATOM 0 H TRP A 9 1.707 -1.963 1.175 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.985 -0.712 0.994 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.624 0.135 2.260 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.203 1.153 2.134 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.608 -1.814 4.033 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.194 -2.270 6.138 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.442 1.171 2.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.053 -1.040 7.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.101 1.653 4.777 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -3.907 0.569 7.005 1.00 0.00 H new ATOM 158 N THR A 10 -0.285 1.147 -0.647 1.00 0.00 N ATOM 159 CA THR A 10 -0.184 1.892 -1.903 1.00 0.00 C ATOM 160 C THR A 10 -0.724 3.299 -1.649 1.00 0.00 C ATOM 161 O THR A 10 -1.746 3.447 -0.981 1.00 0.00 O ATOM 162 CB THR A 10 -0.974 1.109 -2.968 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.193 -0.009 -3.338 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.295 1.865 -4.249 1.00 0.00 C ATOM 0 H THR A 10 -0.984 1.531 -0.010 1.00 0.00 H new ATOM 0 HA THR A 10 0.838 1.998 -2.267 1.00 0.00 H new ATOM 0 HB THR A 10 -1.932 0.869 -2.506 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.504 -0.158 -2.665 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.852 1.216 -4.924 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.895 2.744 -4.012 1.00 0.00 H new ATOM 0 HG23 THR A 10 -0.368 2.178 -4.729 1.00 0.00 H new ATOM 172 N TRP A 11 0.025 4.342 -2.032 1.00 0.00 N ATOM 173 CA TRP A 11 -0.435 5.738 -1.935 1.00 0.00 C ATOM 174 C TRP A 11 -1.369 6.070 -3.120 1.00 0.00 C ATOM 175 O TRP A 11 -1.131 5.608 -4.238 1.00 0.00 O ATOM 176 CB TRP A 11 0.764 6.705 -1.902 1.00 0.00 C ATOM 177 CG TRP A 11 0.415 8.142 -1.632 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.293 9.104 -2.576 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.173 8.815 -0.352 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.090 10.293 -1.986 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.152 10.181 -0.614 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.215 8.422 1.004 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.456 11.096 0.408 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.047 9.336 2.044 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.400 10.665 1.745 1.00 0.00 C ATOM 0 H TRP A 11 0.965 4.245 -2.417 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.992 5.858 -1.006 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.463 6.367 -1.137 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.285 6.647 -2.858 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.469 8.963 -3.632 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.301 11.147 -2.502 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.453 7.398 1.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.728 12.114 0.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.023 9.016 3.073 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.628 11.355 2.544 1.00 0.00 H new ATOM 196 N LYS A 12 -2.340 6.977 -2.932 1.00 0.00 N ATOM 197 CA LYS A 12 -3.190 7.501 -4.021 1.00 0.00 C ATOM 198 C LYS A 12 -2.518 8.714 -4.684 1.00 0.00 C ATOM 199 O LYS A 12 -2.922 9.858 -4.512 1.00 0.00 O ATOM 200 CB LYS A 12 -4.626 7.805 -3.526 1.00 0.00 C ATOM 201 CG LYS A 12 -5.389 6.521 -3.144 1.00 0.00 C ATOM 202 CD LYS A 12 -6.928 6.619 -3.106 1.00 0.00 C ATOM 203 CE LYS A 12 -7.522 7.551 -2.047 1.00 0.00 C ATOM 204 NZ LYS A 12 -7.391 8.972 -2.409 1.00 0.00 N ATOM 0 H LYS A 12 -2.561 7.371 -2.018 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.294 6.730 -4.785 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.579 8.469 -2.663 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.174 8.334 -4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.115 5.738 -3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.044 6.199 -2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.274 6.949 -4.085 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.331 5.619 -2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.576 7.311 -1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.025 7.375 -1.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.163 9.514 -1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.477 9.334 -2.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.440 9.073 -3.443 1.00 0.00 H new HETATM 218 N NH2 A 13 -1.458 8.471 -5.447 1.00 0.00 N TER 221 NH2 A 13