USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 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= 1.2 (180deg=1.07) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -123:sc= 1.06 USER MOD Single : A 7 ASN : amide:sc= 1.1 K(o=1.1,f=-0.093) USER MOD Single : A 8 LYS NZ :NH3+ -157:sc= -0.0367 (180deg=-0.867) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= -0.0277 (180deg=-0.175) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.140 9.121 0.012 1.00 0.00 N ATOM 2 CA SER A 1 -3.604 8.254 1.112 1.00 0.00 C ATOM 3 C SER A 1 -3.069 6.839 0.962 1.00 0.00 C ATOM 4 O SER A 1 -3.010 6.315 -0.152 1.00 0.00 O ATOM 5 CB SER A 1 -5.128 8.202 1.154 1.00 0.00 C ATOM 6 OG SER A 1 -5.541 7.519 2.321 1.00 0.00 O ATOM 0 H1 SER A 1 -3.675 10.013 0.024 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.127 9.323 0.133 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.291 8.639 -0.897 1.00 0.00 H new ATOM 0 HA SER A 1 -3.226 8.683 2.040 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.538 9.212 1.146 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.510 7.695 0.268 1.00 0.00 H new ATOM 0 HG SER A 1 -6.520 7.486 2.351 1.00 0.00 H new ATOM 14 N TRP A 2 -2.632 6.222 2.068 1.00 0.00 N ATOM 15 CA TRP A 2 -2.314 4.801 2.046 1.00 0.00 C ATOM 16 C TRP A 2 -3.579 3.957 1.871 1.00 0.00 C ATOM 17 O TRP A 2 -4.480 3.970 2.706 1.00 0.00 O ATOM 18 CB TRP A 2 -1.529 4.346 3.288 1.00 0.00 C ATOM 19 CG TRP A 2 -0.133 4.863 3.462 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.278 5.658 4.476 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.066 4.562 2.677 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.641 5.867 4.380 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.178 5.217 3.289 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.337 3.793 1.520 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.484 5.121 2.785 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.646 3.685 1.005 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.717 4.349 1.632 1.00 0.00 C ATOM 0 H TRP A 2 -2.495 6.680 2.969 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.664 4.645 1.185 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.103 4.630 4.170 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.483 3.257 3.275 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.362 6.067 5.244 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.182 6.432 5.035 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.527 3.280 1.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.299 5.633 3.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.828 3.088 0.123 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.716 4.266 1.229 1.00 0.00 H new ATOM 38 N THR A 3 -3.600 3.190 0.782 1.00 0.00 N ATOM 39 CA THR A 3 -4.603 2.182 0.431 1.00 0.00 C ATOM 40 C THR A 3 -3.935 0.809 0.356 1.00 0.00 C ATOM 41 O THR A 3 -2.759 0.715 0.012 1.00 0.00 O ATOM 42 CB THR A 3 -5.284 2.531 -0.905 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.356 2.973 -1.879 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.322 3.639 -0.722 1.00 0.00 C ATOM 0 H THR A 3 -2.869 3.260 0.074 1.00 0.00 H new ATOM 0 HA THR A 3 -5.375 2.163 1.200 1.00 0.00 H new ATOM 0 HB THR A 3 -5.760 1.611 -1.245 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.618 3.861 -2.201 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.787 3.865 -1.682 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.086 3.309 -0.018 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.834 4.534 -0.336 1.00 0.00 H new ATOM 52 N TRP A 4 -4.677 -0.253 0.682 1.00 0.00 N ATOM 53 CA TRP A 4 -4.170 -1.620 0.835 1.00 0.00 C ATOM 54 C TRP A 4 -4.637 -2.542 -0.299 1.00 0.00 C ATOM 55 O TRP A 4 -5.793 -2.965 -0.331 1.00 0.00 O ATOM 56 CB TRP A 4 -4.615 -2.146 2.205 1.00 0.00 C ATOM 57 CG TRP A 4 -4.270 -3.574 2.497 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.119 -4.622 2.402 1.00 0.00 C ATOM 59 CD2 TRP A 4 -2.993 -4.132 2.923 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.473 -5.774 2.803 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.176 -5.519 3.191 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.703 -3.604 3.127 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.158 -6.327 3.713 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.659 -4.412 3.617 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.888 -5.765 3.929 1.00 0.00 C ATOM 0 H TRP A 4 -5.680 -0.183 0.852 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.082 -1.607 0.777 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.169 -1.519 2.977 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.696 -2.029 2.285 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.143 -4.566 2.065 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.903 -6.699 2.811 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.512 -2.565 2.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.346 -7.365 3.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.326 -3.990 3.754 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.090 -6.370 4.333 1.00 0.00 H new ATOM 76 N GLU A 5 -3.732 -2.882 -1.223 1.00 0.00 N ATOM 77 CA GLU A 5 -4.005 -3.827 -2.308 1.00 0.00 C ATOM 78 C GLU A 5 -3.583 -5.256 -1.918 1.00 0.00 C ATOM 79 O GLU A 5 -2.498 -5.729 -2.266 1.00 0.00 O ATOM 80 CB GLU A 5 -3.369 -3.335 -3.620 1.00 0.00 C ATOM 81 CG GLU A 5 -3.890 -4.127 -4.830 1.00 0.00 C ATOM 82 CD GLU A 5 -3.133 -3.767 -6.109 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.241 -2.594 -6.529 1.00 0.00 O ATOM 84 OE2 GLU A 5 -2.457 -4.672 -6.647 1.00 0.00 O ATOM 0 H GLU A 5 -2.784 -2.506 -1.238 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.080 -3.873 -2.482 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.587 -2.276 -3.756 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.285 -3.433 -3.559 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.790 -5.195 -4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.952 -3.926 -4.967 1.00 0.00 H new ATOM 91 N GLY A 6 -4.509 -5.986 -1.284 1.00 0.00 N ATOM 92 CA GLY A 6 -4.370 -7.392 -0.892 1.00 0.00 C ATOM 93 C GLY A 6 -3.326 -7.681 0.189 1.00 0.00 C ATOM 94 O GLY A 6 -3.679 -8.166 1.261 1.00 0.00 O ATOM 0 H GLY A 6 -5.413 -5.595 -1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.338 -7.749 -0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.118 -7.974 -1.779 1.00 0.00 H new ATOM 98 N ASN A 7 -2.054 -7.394 -0.111 1.00 0.00 N ATOM 99 CA ASN A 7 -0.881 -7.646 0.737 1.00 0.00 C ATOM 100 C ASN A 7 0.137 -6.480 0.732 1.00 0.00 C ATOM 101 O ASN A 7 1.239 -6.638 1.263 1.00 0.00 O ATOM 102 CB ASN A 7 -0.261 -9.001 0.308 1.00 0.00 C ATOM 103 CG ASN A 7 0.413 -9.777 1.435 1.00 0.00 C ATOM 104 OD1 ASN A 7 0.078 -10.916 1.714 1.00 0.00 O ATOM 105 ND2 ASN A 7 1.387 -9.202 2.108 1.00 0.00 N ATOM 0 H ASN A 7 -1.801 -6.957 -0.997 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.196 -7.708 1.779 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.044 -9.623 -0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.472 -8.818 -0.478 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.857 -9.709 2.858 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.672 -8.250 1.879 1.00 0.00 H new ATOM 112 N LYS A 8 -0.199 -5.320 0.144 1.00 0.00 N ATOM 113 CA LYS A 8 0.728 -4.190 -0.009 1.00 0.00 C ATOM 114 C LYS A 8 0.024 -2.831 0.100 1.00 0.00 C ATOM 115 O LYS A 8 -0.996 -2.593 -0.548 1.00 0.00 O ATOM 116 CB LYS A 8 1.463 -4.375 -1.351 1.00 0.00 C ATOM 117 CG LYS A 8 2.457 -3.249 -1.680 1.00 0.00 C ATOM 118 CD LYS A 8 3.347 -3.555 -2.899 1.00 0.00 C ATOM 119 CE LYS A 8 2.732 -3.221 -4.267 1.00 0.00 C ATOM 120 NZ LYS A 8 1.606 -4.097 -4.636 1.00 0.00 N ATOM 0 H LYS A 8 -1.127 -5.140 -0.240 1.00 0.00 H new ATOM 0 HA LYS A 8 1.448 -4.186 0.809 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.998 -5.324 -1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.726 -4.440 -2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.903 -2.329 -1.866 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.092 -3.070 -0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.280 -3.001 -2.794 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.602 -4.615 -2.884 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.389 -2.186 -4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.505 -3.295 -5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.491 -4.098 -5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.797 -5.065 -4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.734 -3.747 -4.191 1.00 0.00 H new ATOM 134 N TRP A 9 0.593 -1.933 0.915 1.00 0.00 N ATOM 135 CA TRP A 9 0.203 -0.522 0.992 1.00 0.00 C ATOM 136 C TRP A 9 0.699 0.256 -0.244 1.00 0.00 C ATOM 137 O TRP A 9 1.836 0.081 -0.679 1.00 0.00 O ATOM 138 CB TRP A 9 0.751 0.123 2.280 1.00 0.00 C ATOM 139 CG TRP A 9 0.152 -0.323 3.584 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.775 -1.069 4.528 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.148 0.036 4.154 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.034 -1.172 5.645 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.206 -0.462 5.490 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.273 0.759 3.695 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.284 -0.193 6.349 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.367 1.022 4.542 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.367 0.564 5.870 1.00 0.00 C ATOM 0 H TRP A 9 1.353 -2.174 1.552 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.886 -0.476 1.013 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.824 -0.064 2.320 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.618 1.202 2.200 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.753 -1.515 4.424 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.206 -1.707 6.480 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.294 1.116 2.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.281 -0.563 7.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.212 1.580 4.168 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.197 0.793 6.521 1.00 0.00 H new ATOM 158 N THR A 10 -0.136 1.155 -0.778 1.00 0.00 N ATOM 159 CA THR A 10 0.156 2.078 -1.893 1.00 0.00 C ATOM 160 C THR A 10 -0.467 3.450 -1.626 1.00 0.00 C ATOM 161 O THR A 10 -1.605 3.530 -1.157 1.00 0.00 O ATOM 162 CB THR A 10 -0.324 1.489 -3.232 1.00 0.00 C ATOM 163 OG1 THR A 10 0.039 2.365 -4.274 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.829 1.236 -3.368 1.00 0.00 C ATOM 0 H THR A 10 -1.087 1.268 -0.428 1.00 0.00 H new ATOM 0 HA THR A 10 1.236 2.209 -1.964 1.00 0.00 H new ATOM 0 HB THR A 10 0.157 0.512 -3.280 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.262 1.996 -5.131 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.041 0.821 -4.354 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.150 0.531 -2.601 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.368 2.175 -3.246 1.00 0.00 H new ATOM 172 N TRP A 11 0.292 4.538 -1.829 1.00 0.00 N ATOM 173 CA TRP A 11 -0.167 5.921 -1.621 1.00 0.00 C ATOM 174 C TRP A 11 -0.987 6.431 -2.831 1.00 0.00 C ATOM 175 O TRP A 11 -0.579 7.371 -3.513 1.00 0.00 O ATOM 176 CB TRP A 11 1.017 6.840 -1.253 1.00 0.00 C ATOM 177 CG TRP A 11 0.643 8.235 -0.823 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.674 9.334 -1.612 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.189 8.708 0.483 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.240 10.438 -0.903 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.059 10.111 0.402 1.00 0.00 C ATOM 182 CE3 TRP A 11 -0.035 8.095 1.733 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.522 10.862 1.494 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.473 8.839 2.846 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.720 10.220 2.728 1.00 0.00 C ATOM 0 H TRP A 11 1.259 4.481 -2.148 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.849 5.939 -0.771 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.584 6.370 -0.449 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.682 6.909 -2.114 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.991 9.346 -2.644 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.152 11.375 -1.296 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.133 7.033 1.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.723 11.918 1.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.620 8.347 3.796 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.061 10.784 3.584 1.00 0.00 H new ATOM 196 N LYS A 12 -2.121 5.781 -3.149 1.00 0.00 N ATOM 197 CA LYS A 12 -2.965 6.138 -4.313 1.00 0.00 C ATOM 198 C LYS A 12 -4.461 6.286 -4.026 1.00 0.00 C ATOM 199 O LYS A 12 -5.140 7.023 -4.730 1.00 0.00 O ATOM 200 CB LYS A 12 -2.739 5.153 -5.477 1.00 0.00 C ATOM 201 CG LYS A 12 -1.441 5.464 -6.232 1.00 0.00 C ATOM 202 CD LYS A 12 -1.280 4.574 -7.477 1.00 0.00 C ATOM 203 CE LYS A 12 -0.051 4.978 -8.301 1.00 0.00 C ATOM 204 NZ LYS A 12 1.183 4.982 -7.498 1.00 0.00 N ATOM 0 H LYS A 12 -2.481 4.994 -2.610 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.632 7.138 -4.591 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.702 4.134 -5.091 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.582 5.202 -6.166 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.436 6.512 -6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.589 5.318 -5.567 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.188 3.532 -7.171 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.174 4.647 -8.096 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.065 4.289 -9.138 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.210 5.970 -8.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.006 5.076 -8.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.162 5.781 -6.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.254 4.091 -6.966 1.00 0.00 H new HETATM 218 N NH2 A 13 -5.010 5.640 -3.010 1.00 0.00 N TER 221 NH2 A 13