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+ -147:sc= 0.111 (180deg=0.00101) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0206 USER MOD Single : A 3 THR OG1 : rot 133:sc= 1.32 USER MOD Single : A 7 ASN : amide:sc= 0.1 X(o=0.1,f=-0.025) 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 -2.962 9.099 -0.762 1.00 0.00 N ATOM 2 CA SER A 1 -3.035 8.538 0.603 1.00 0.00 C ATOM 3 C SER A 1 -2.860 7.015 0.610 1.00 0.00 C ATOM 4 O SER A 1 -2.975 6.351 -0.426 1.00 0.00 O ATOM 5 CB SER A 1 -4.338 8.965 1.285 1.00 0.00 C ATOM 6 OG SER A 1 -4.419 8.428 2.589 1.00 0.00 O ATOM 0 H1 SER A 1 -2.535 10.046 -0.726 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.380 8.480 -1.361 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.920 9.166 -1.161 1.00 0.00 H new ATOM 0 HA SER A 1 -2.202 8.944 1.177 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.391 10.053 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.190 8.629 0.694 1.00 0.00 H new ATOM 0 HG SER A 1 -5.257 8.713 3.009 1.00 0.00 H new ATOM 14 N TRP A 2 -2.451 6.460 1.760 1.00 0.00 N ATOM 15 CA TRP A 2 -2.293 5.017 1.927 1.00 0.00 C ATOM 16 C TRP A 2 -3.588 4.221 1.738 1.00 0.00 C ATOM 17 O TRP A 2 -4.618 4.494 2.348 1.00 0.00 O ATOM 18 CB TRP A 2 -1.643 4.649 3.267 1.00 0.00 C ATOM 19 CG TRP A 2 -0.213 5.050 3.469 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.239 5.878 4.439 1.00 0.00 C ATOM 21 CD2 TRP A 2 0.979 4.555 2.779 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.617 5.954 4.382 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.130 5.123 3.407 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.210 3.650 1.714 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.440 4.799 3.020 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.523 3.297 1.333 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.634 3.866 1.986 1.00 0.00 C ATOM 0 H TRP A 2 -2.222 7.000 2.594 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.620 4.727 1.120 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.235 5.098 4.064 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.711 3.568 3.390 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.384 6.400 5.150 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.184 6.550 4.985 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.370 3.224 1.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.286 5.259 3.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.677 2.586 0.535 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.635 3.586 1.692 1.00 0.00 H new ATOM 38 N THR A 3 -3.492 3.203 0.881 1.00 0.00 N ATOM 39 CA THR A 3 -4.549 2.324 0.377 1.00 0.00 C ATOM 40 C THR A 3 -3.997 0.891 0.338 1.00 0.00 C ATOM 41 O THR A 3 -2.860 0.697 -0.093 1.00 0.00 O ATOM 42 CB THR A 3 -4.899 2.823 -1.033 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.379 4.147 -0.944 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.965 2.025 -1.773 1.00 0.00 C ATOM 0 H THR A 3 -2.587 2.949 0.485 1.00 0.00 H new ATOM 0 HA THR A 3 -5.441 2.332 1.003 1.00 0.00 H new ATOM 0 HB THR A 3 -3.972 2.721 -1.598 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.942 4.700 -1.625 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.132 2.465 -2.756 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.632 0.994 -1.889 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.894 2.044 -1.204 1.00 0.00 H new ATOM 52 N TRP A 4 -4.748 -0.105 0.827 1.00 0.00 N ATOM 53 CA TRP A 4 -4.342 -1.524 0.827 1.00 0.00 C ATOM 54 C TRP A 4 -4.627 -2.215 -0.521 1.00 0.00 C ATOM 55 O TRP A 4 -5.568 -1.856 -1.227 1.00 0.00 O ATOM 56 CB TRP A 4 -5.058 -2.243 1.985 1.00 0.00 C ATOM 57 CG TRP A 4 -4.718 -3.693 2.222 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.573 -4.734 2.078 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.468 -4.279 2.713 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.945 -5.908 2.446 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.636 -5.693 2.814 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.216 -3.765 3.106 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.606 -6.556 3.220 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.170 -4.616 3.514 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.357 -6.010 3.558 1.00 0.00 C ATOM 0 H TRP A 4 -5.668 0.050 1.240 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.263 -1.578 0.970 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.848 -1.694 2.903 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -6.132 -2.174 1.811 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.592 -4.658 1.728 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.396 -6.823 2.445 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.055 -2.697 3.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.771 -7.622 3.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.216 -4.195 3.795 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.543 -6.657 3.850 1.00 0.00 H new ATOM 76 N GLU A 5 -3.826 -3.233 -0.860 1.00 0.00 N ATOM 77 CA GLU A 5 -3.876 -3.976 -2.134 1.00 0.00 C ATOM 78 C GLU A 5 -4.073 -5.495 -1.958 1.00 0.00 C ATOM 79 O GLU A 5 -3.993 -6.242 -2.929 1.00 0.00 O ATOM 80 CB GLU A 5 -2.579 -3.723 -2.925 1.00 0.00 C ATOM 81 CG GLU A 5 -2.390 -2.261 -3.349 1.00 0.00 C ATOM 82 CD GLU A 5 -1.214 -2.127 -4.314 1.00 0.00 C ATOM 83 OE1 GLU A 5 -0.083 -2.432 -3.884 1.00 0.00 O ATOM 84 OE2 GLU A 5 -1.459 -1.724 -5.472 1.00 0.00 O ATOM 0 H GLU A 5 -3.097 -3.577 -0.235 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.747 -3.606 -2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.728 -4.029 -2.317 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.578 -4.353 -3.814 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.300 -1.894 -3.824 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.217 -1.641 -2.469 1.00 0.00 H new ATOM 91 N GLY A 6 -4.266 -5.979 -0.725 1.00 0.00 N ATOM 92 CA GLY A 6 -4.357 -7.409 -0.390 1.00 0.00 C ATOM 93 C GLY A 6 -3.037 -8.011 0.107 1.00 0.00 C ATOM 94 O GLY A 6 -3.035 -9.053 0.765 1.00 0.00 O ATOM 0 H GLY A 6 -4.366 -5.373 0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.120 -7.546 0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.688 -7.959 -1.271 1.00 0.00 H new ATOM 98 N ASN A 7 -1.895 -7.418 -0.263 1.00 0.00 N ATOM 99 CA ASN A 7 -0.610 -7.782 0.342 1.00 0.00 C ATOM 100 C ASN A 7 0.393 -6.633 0.506 1.00 0.00 C ATOM 101 O ASN A 7 1.538 -6.872 0.882 1.00 0.00 O ATOM 102 CB ASN A 7 -0.008 -8.984 -0.422 1.00 0.00 C ATOM 103 CG ASN A 7 0.492 -10.047 0.538 1.00 0.00 C ATOM 104 OD1 ASN A 7 1.642 -10.453 0.521 1.00 0.00 O ATOM 105 ND2 ASN A 7 -0.383 -10.532 1.398 1.00 0.00 N ATOM 0 H ASN A 7 -1.835 -6.689 -0.974 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.825 -8.065 1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.761 -9.412 -1.083 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.813 -8.644 -1.052 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.101 -11.255 2.059 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.342 -10.184 1.402 1.00 0.00 H new ATOM 112 N LYS A 8 -0.030 -5.392 0.235 1.00 0.00 N ATOM 113 CA LYS A 8 0.804 -4.189 0.264 1.00 0.00 C ATOM 114 C LYS A 8 -0.068 -2.955 0.522 1.00 0.00 C ATOM 115 O LYS A 8 -1.281 -2.989 0.303 1.00 0.00 O ATOM 116 CB LYS A 8 1.523 -4.104 -1.098 1.00 0.00 C ATOM 117 CG LYS A 8 2.721 -3.140 -1.142 1.00 0.00 C ATOM 118 CD LYS A 8 2.550 -2.066 -2.222 1.00 0.00 C ATOM 119 CE LYS A 8 3.778 -1.160 -2.269 1.00 0.00 C ATOM 120 NZ LYS A 8 3.619 -0.080 -3.258 1.00 0.00 N ATOM 0 H LYS A 8 -0.998 -5.193 -0.019 1.00 0.00 H new ATOM 0 HA LYS A 8 1.539 -4.231 1.067 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.868 -5.101 -1.373 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.801 -3.797 -1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.838 -2.662 -0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.634 -3.704 -1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.401 -2.538 -3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.659 -1.472 -2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.950 -0.728 -1.283 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.659 -1.753 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.472 0.515 -3.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.480 -0.492 -4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.793 0.501 -3.008 1.00 0.00 H new ATOM 134 N TRP A 9 0.573 -1.867 0.953 1.00 0.00 N ATOM 135 CA TRP A 9 0.033 -0.512 1.077 1.00 0.00 C ATOM 136 C TRP A 9 0.635 0.337 -0.056 1.00 0.00 C ATOM 137 O TRP A 9 1.847 0.310 -0.249 1.00 0.00 O ATOM 138 CB TRP A 9 0.417 0.096 2.441 1.00 0.00 C ATOM 139 CG TRP A 9 -0.342 -0.338 3.662 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.176 -1.103 4.651 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.685 0.044 4.117 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.726 -1.194 5.693 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.888 -0.506 5.420 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.753 0.805 3.585 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -3.063 -0.298 6.160 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.949 0.997 4.304 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.105 0.452 5.590 1.00 0.00 C ATOM 0 H TRP A 9 1.549 -1.913 1.244 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.055 -0.534 1.009 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.472 -0.118 2.614 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.321 1.179 2.359 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.149 -1.572 4.629 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.553 -1.707 6.558 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.649 1.248 2.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.164 -0.709 7.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.753 1.568 3.863 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.022 0.609 6.138 1.00 0.00 H new ATOM 158 N THR A 10 -0.188 1.084 -0.796 1.00 0.00 N ATOM 159 CA THR A 10 0.193 2.027 -1.876 1.00 0.00 C ATOM 160 C THR A 10 -0.336 3.431 -1.560 1.00 0.00 C ATOM 161 O THR A 10 -1.349 3.568 -0.879 1.00 0.00 O ATOM 162 CB THR A 10 -0.293 1.492 -3.236 1.00 0.00 C ATOM 163 OG1 THR A 10 0.192 2.323 -4.263 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.808 1.384 -3.436 1.00 0.00 C ATOM 0 H THR A 10 -1.198 1.053 -0.658 1.00 0.00 H new ATOM 0 HA THR A 10 1.278 2.107 -1.936 1.00 0.00 H new ATOM 0 HB THR A 10 0.093 0.473 -3.263 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.114 1.984 -5.130 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.017 0.995 -4.433 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.227 0.710 -2.688 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.260 2.370 -3.329 1.00 0.00 H new ATOM 172 N TRP A 11 0.375 4.486 -1.987 1.00 0.00 N ATOM 173 CA TRP A 11 -0.009 5.899 -1.771 1.00 0.00 C ATOM 174 C TRP A 11 -0.895 6.437 -2.920 1.00 0.00 C ATOM 175 O TRP A 11 -1.176 7.629 -3.019 1.00 0.00 O ATOM 176 CB TRP A 11 1.250 6.739 -1.453 1.00 0.00 C ATOM 177 CG TRP A 11 1.059 8.166 -1.003 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.219 9.267 -1.774 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.741 8.672 0.332 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.050 10.407 -1.009 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.723 10.098 0.292 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.484 8.070 1.580 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.435 10.885 1.419 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.188 8.848 2.717 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.157 10.250 2.639 1.00 0.00 C ATOM 0 H TRP A 11 1.250 4.384 -2.502 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.652 5.981 -0.895 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.811 6.218 -0.678 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.876 6.752 -2.345 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.445 9.257 -2.830 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.155 11.357 -1.364 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.514 6.994 1.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.428 11.963 1.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.017 8.361 3.659 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.080 10.837 3.514 1.00 0.00 H new ATOM 196 N LYS A 12 -1.338 5.524 -3.796 1.00 0.00 N ATOM 197 CA LYS A 12 -2.297 5.707 -4.899 1.00 0.00 C ATOM 198 C LYS A 12 -3.759 5.511 -4.466 1.00 0.00 C ATOM 199 O LYS A 12 -4.666 5.572 -5.288 1.00 0.00 O ATOM 200 CB LYS A 12 -1.941 4.709 -6.021 1.00 0.00 C ATOM 201 CG LYS A 12 -0.592 4.999 -6.703 1.00 0.00 C ATOM 202 CD LYS A 12 -0.515 6.363 -7.411 1.00 0.00 C ATOM 203 CE LYS A 12 -1.674 6.559 -8.395 1.00 0.00 C ATOM 204 NZ LYS A 12 -1.666 7.905 -8.988 1.00 0.00 N ATOM 0 H LYS A 12 -1.009 4.560 -3.749 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.218 6.737 -5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.919 3.702 -5.605 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.729 4.726 -6.774 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.198 4.948 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.392 4.214 -7.432 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.530 7.160 -6.668 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.432 6.443 -7.944 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.609 5.813 -9.187 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.620 6.395 -7.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.465 7.999 -9.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.754 8.617 -8.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.774 8.053 -9.502 1.00 0.00 H new HETATM 218 N NH2 A 13 -4.009 5.276 -3.187 1.00 0.00 N TER 221 NH2 A 13