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+ 168:sc= 1.6 (180deg=1.49) USER MOD Single : A 1 SER OG : rot 76:sc= 1.23 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.13) 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+ -144:sc= 0.0263 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.297 9.663 0.325 1.00 0.00 N ATOM 2 CA SER A 1 -3.595 8.716 1.414 1.00 0.00 C ATOM 3 C SER A 1 -2.984 7.347 1.129 1.00 0.00 C ATOM 4 O SER A 1 -2.737 6.985 -0.013 1.00 0.00 O ATOM 5 CB SER A 1 -5.098 8.628 1.711 1.00 0.00 C ATOM 6 OG SER A 1 -5.903 8.601 0.545 1.00 0.00 O ATOM 0 H1 SER A 1 -3.883 10.515 0.436 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.292 9.927 0.360 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.506 9.216 -0.591 1.00 0.00 H new ATOM 0 HA SER A 1 -3.129 9.102 2.320 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.293 7.731 2.298 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.390 9.480 2.325 1.00 0.00 H new ATOM 0 HG SER A 1 -5.859 7.711 0.137 1.00 0.00 H new ATOM 14 N TRP A 2 -2.676 6.590 2.180 1.00 0.00 N ATOM 15 CA TRP A 2 -2.252 5.203 2.029 1.00 0.00 C ATOM 16 C TRP A 2 -3.432 4.226 2.025 1.00 0.00 C ATOM 17 O TRP A 2 -4.350 4.376 2.823 1.00 0.00 O ATOM 18 CB TRP A 2 -1.294 4.874 3.170 1.00 0.00 C ATOM 19 CG TRP A 2 0.094 5.406 3.018 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.636 6.405 3.753 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.154 4.931 2.132 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.973 6.530 3.437 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.339 5.671 2.425 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.262 3.927 1.142 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.555 5.446 1.765 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.481 3.697 0.470 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.622 4.460 0.767 1.00 0.00 C ATOM 0 H TRP A 2 -2.713 6.916 3.146 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.759 5.092 1.063 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.714 5.263 4.097 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.240 3.790 3.275 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.105 7.009 4.474 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.612 7.179 3.896 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.398 3.327 0.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.430 6.024 2.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.537 2.924 -0.282 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.544 4.290 0.232 1.00 0.00 H new ATOM 38 N THR A 3 -3.423 3.270 1.089 1.00 0.00 N ATOM 39 CA THR A 3 -4.436 2.198 0.961 1.00 0.00 C ATOM 40 C THR A 3 -3.834 0.810 0.669 1.00 0.00 C ATOM 41 O THR A 3 -2.709 0.704 0.193 1.00 0.00 O ATOM 42 CB THR A 3 -5.457 2.590 -0.111 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.690 1.990 0.208 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.064 2.174 -1.532 1.00 0.00 C ATOM 0 H THR A 3 -2.695 3.213 0.377 1.00 0.00 H new ATOM 0 HA THR A 3 -4.928 2.102 1.929 1.00 0.00 H new ATOM 0 HB THR A 3 -5.511 3.679 -0.110 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.356 2.232 -0.468 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.839 2.488 -2.231 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.119 2.647 -1.801 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.953 1.091 -1.576 1.00 0.00 H new ATOM 52 N TRP A 4 -4.533 -0.237 1.112 1.00 0.00 N ATOM 53 CA TRP A 4 -4.135 -1.644 1.011 1.00 0.00 C ATOM 54 C TRP A 4 -4.610 -2.298 -0.281 1.00 0.00 C ATOM 55 O TRP A 4 -5.810 -2.425 -0.532 1.00 0.00 O ATOM 56 CB TRP A 4 -4.724 -2.393 2.217 1.00 0.00 C ATOM 57 CG TRP A 4 -4.395 -3.855 2.372 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.254 -4.858 2.077 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.197 -4.504 2.920 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.670 -6.069 2.381 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.445 -5.906 2.982 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.938 -4.073 3.400 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.541 -6.822 3.539 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.993 -4.996 3.897 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.292 -6.368 3.983 1.00 0.00 C ATOM 0 H TRP A 4 -5.435 -0.122 1.573 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.046 -1.693 1.004 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.397 -1.880 3.121 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.809 -2.298 2.172 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.245 -4.730 1.667 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.095 -6.975 2.184 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.696 -3.021 3.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.805 -7.866 3.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.024 -4.643 4.217 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.569 -7.062 4.386 1.00 0.00 H new ATOM 76 N GLU A 5 -3.658 -2.755 -1.092 1.00 0.00 N ATOM 77 CA GLU A 5 -3.889 -3.501 -2.317 1.00 0.00 C ATOM 78 C GLU A 5 -3.383 -4.947 -2.174 1.00 0.00 C ATOM 79 O GLU A 5 -2.268 -5.302 -2.567 1.00 0.00 O ATOM 80 CB GLU A 5 -3.294 -2.730 -3.501 1.00 0.00 C ATOM 81 CG GLU A 5 -4.213 -1.559 -3.899 1.00 0.00 C ATOM 82 CD GLU A 5 -3.779 -0.838 -5.180 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.023 -1.435 -5.979 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.230 0.316 -5.348 1.00 0.00 O ATOM 0 H GLU A 5 -2.667 -2.607 -0.902 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.956 -3.594 -2.517 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.307 -2.352 -3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.162 -3.401 -4.350 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.228 -1.935 -4.031 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.243 -0.839 -3.081 1.00 0.00 H new ATOM 91 N GLY A 6 -4.281 -5.822 -1.700 1.00 0.00 N ATOM 92 CA GLY A 6 -4.033 -7.252 -1.597 1.00 0.00 C ATOM 93 C GLY A 6 -3.228 -7.653 -0.369 1.00 0.00 C ATOM 94 O GLY A 6 -3.805 -8.143 0.599 1.00 0.00 O ATOM 0 H GLY A 6 -5.208 -5.546 -1.376 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.989 -7.776 -1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.504 -7.584 -2.490 1.00 0.00 H new ATOM 98 N ASN A 7 -1.904 -7.459 -0.433 1.00 0.00 N ATOM 99 CA ASN A 7 -0.960 -7.760 0.655 1.00 0.00 C ATOM 100 C ASN A 7 0.065 -6.635 0.888 1.00 0.00 C ATOM 101 O ASN A 7 1.140 -6.864 1.461 1.00 0.00 O ATOM 102 CB ASN A 7 -0.306 -9.134 0.431 1.00 0.00 C ATOM 103 CG ASN A 7 0.130 -9.776 1.746 1.00 0.00 C ATOM 104 OD1 ASN A 7 -0.573 -10.587 2.321 1.00 0.00 O ATOM 105 ND2 ASN A 7 1.287 -9.421 2.263 1.00 0.00 N ATOM 0 H ASN A 7 -1.447 -7.079 -1.262 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.529 -7.813 1.583 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.009 -9.792 -0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.559 -9.023 -0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.596 -9.825 3.147 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.875 -8.741 1.780 1.00 0.00 H new ATOM 112 N LYS A 8 -0.234 -5.411 0.449 1.00 0.00 N ATOM 113 CA LYS A 8 0.705 -4.299 0.531 1.00 0.00 C ATOM 114 C LYS A 8 -0.020 -2.955 0.545 1.00 0.00 C ATOM 115 O LYS A 8 -1.117 -2.840 0.014 1.00 0.00 O ATOM 116 CB LYS A 8 1.745 -4.415 -0.591 1.00 0.00 C ATOM 117 CG LYS A 8 1.249 -4.476 -2.051 1.00 0.00 C ATOM 118 CD LYS A 8 2.523 -4.487 -2.919 1.00 0.00 C ATOM 119 CE LYS A 8 2.347 -4.494 -4.438 1.00 0.00 C ATOM 120 NZ LYS A 8 1.597 -5.666 -4.917 1.00 0.00 N ATOM 0 H LYS A 8 -1.131 -5.167 0.029 1.00 0.00 H new ATOM 0 HA LYS A 8 1.242 -4.350 1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.421 -3.564 -0.506 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.336 -5.312 -0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.648 -5.369 -2.224 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.620 -3.618 -2.288 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.117 -3.612 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.108 -5.365 -2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.828 -3.586 -4.744 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.328 -4.476 -4.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.507 -5.621 -5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.103 -6.535 -4.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.650 -5.672 -4.487 1.00 0.00 H new ATOM 134 N TRP A 9 0.569 -1.956 1.211 1.00 0.00 N ATOM 135 CA TRP A 9 0.078 -0.578 1.128 1.00 0.00 C ATOM 136 C TRP A 9 0.630 0.114 -0.143 1.00 0.00 C ATOM 137 O TRP A 9 1.783 -0.110 -0.517 1.00 0.00 O ATOM 138 CB TRP A 9 0.429 0.196 2.431 1.00 0.00 C ATOM 139 CG TRP A 9 -0.171 -0.295 3.733 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.438 -1.080 4.654 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.466 0.046 4.332 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.376 -1.236 5.763 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.573 -0.572 5.609 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.558 0.837 3.930 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.724 -0.467 6.407 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.727 0.918 4.699 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.822 0.255 5.924 1.00 0.00 C ATOM 0 H TRP A 9 1.384 -2.076 1.812 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.008 -0.583 1.041 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.513 0.191 2.540 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.127 1.234 2.294 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.417 -1.521 4.540 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.121 -1.775 6.591 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.494 1.395 3.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.762 -0.936 7.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.563 1.500 4.340 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.737 0.299 6.496 1.00 0.00 H new ATOM 158 N THR A 10 -0.145 1.022 -0.765 1.00 0.00 N ATOM 159 CA THR A 10 0.255 1.943 -1.853 1.00 0.00 C ATOM 160 C THR A 10 -0.429 3.316 -1.668 1.00 0.00 C ATOM 161 O THR A 10 -1.366 3.435 -0.876 1.00 0.00 O ATOM 162 CB THR A 10 0.030 1.364 -3.261 1.00 0.00 C ATOM 163 OG1 THR A 10 0.771 2.150 -4.173 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.424 1.359 -3.740 1.00 0.00 C ATOM 0 H THR A 10 -1.125 1.142 -0.509 1.00 0.00 H new ATOM 0 HA THR A 10 1.334 2.081 -1.777 1.00 0.00 H new ATOM 0 HB THR A 10 0.344 0.321 -3.213 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.647 1.802 -5.081 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.476 0.932 -4.742 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.029 0.761 -3.059 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.804 2.381 -3.761 1.00 0.00 H new ATOM 172 N TRP A 11 0.052 4.370 -2.345 1.00 0.00 N ATOM 173 CA TRP A 11 -0.439 5.755 -2.154 1.00 0.00 C ATOM 174 C TRP A 11 -1.595 6.075 -3.116 1.00 0.00 C ATOM 175 O TRP A 11 -1.369 6.247 -4.313 1.00 0.00 O ATOM 176 CB TRP A 11 0.696 6.792 -2.261 1.00 0.00 C ATOM 177 CG TRP A 11 0.261 8.207 -1.995 1.00 0.00 C ATOM 178 CD1 TRP A 11 -0.306 9.045 -2.895 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.280 8.945 -0.736 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.648 10.234 -2.278 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.333 10.214 -0.939 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.719 8.655 0.572 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.540 11.124 0.109 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.510 9.550 1.637 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.131 10.778 1.408 1.00 0.00 C ATOM 0 H TRP A 11 0.793 4.292 -3.042 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.829 5.821 -1.138 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.484 6.527 -1.556 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.130 6.738 -3.259 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.467 8.818 -3.939 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.079 11.026 -2.755 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.229 7.722 0.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.008 12.079 -0.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.843 9.292 2.632 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.310 11.456 2.229 1.00 0.00 H new ATOM 196 N LYS A 12 -2.826 6.177 -2.590 1.00 0.00 N ATOM 197 CA LYS A 12 -4.070 6.550 -3.280 1.00 0.00 C ATOM 198 C LYS A 12 -5.070 7.252 -2.348 1.00 0.00 C ATOM 199 O LYS A 12 -5.349 6.820 -1.229 1.00 0.00 O ATOM 200 CB LYS A 12 -4.700 5.297 -3.912 1.00 0.00 C ATOM 201 CG LYS A 12 -4.343 5.189 -5.402 1.00 0.00 C ATOM 202 CD LYS A 12 -4.490 3.747 -5.883 1.00 0.00 C ATOM 203 CE LYS A 12 -4.484 3.710 -7.409 1.00 0.00 C ATOM 204 NZ LYS A 12 -4.886 2.385 -7.899 1.00 0.00 N ATOM 0 H LYS A 12 -2.989 5.987 -1.601 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.818 7.268 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.353 4.407 -3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.783 5.333 -3.796 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.992 5.842 -5.986 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.320 5.530 -5.563 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.675 3.138 -5.492 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.418 3.320 -5.503 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.163 4.468 -7.799 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.488 3.953 -7.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.345 2.153 -8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.697 1.672 -7.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.902 2.391 -8.122 1.00 0.00 H new HETATM 218 N NH2 A 13 -5.653 8.350 -2.811 1.00 0.00 N TER 221 NH2 A 13