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 Set 1.1: A 3 THR OG1 : rot 120:sc= 0 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 149:sc= 0.613 (180deg=0.306) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0114 USER MOD Single : A 7 ASN : amide:sc= 0.979 K(o=0.98,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -132:sc= 0.0583 (180deg=-0.117) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.453 9.208 0.113 1.00 0.00 N ATOM 2 CA SER A 1 -3.477 8.320 1.290 1.00 0.00 C ATOM 3 C SER A 1 -3.009 6.912 0.959 1.00 0.00 C ATOM 4 O SER A 1 -3.136 6.435 -0.173 1.00 0.00 O ATOM 5 CB SER A 1 -4.848 8.255 1.961 1.00 0.00 C ATOM 6 OG SER A 1 -4.678 7.652 3.230 1.00 0.00 O ATOM 0 H1 SER A 1 -4.207 9.919 0.199 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.531 9.686 0.058 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.603 8.646 -0.749 1.00 0.00 H new ATOM 0 HA SER A 1 -2.776 8.768 1.995 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.270 9.254 2.066 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.544 7.677 1.353 1.00 0.00 H new ATOM 0 HG SER A 1 -5.544 7.599 3.685 1.00 0.00 H new ATOM 14 N TRP A 2 -2.441 6.262 1.977 1.00 0.00 N ATOM 15 CA TRP A 2 -2.106 4.849 1.987 1.00 0.00 C ATOM 16 C TRP A 2 -3.378 3.994 2.053 1.00 0.00 C ATOM 17 O TRP A 2 -4.090 3.977 3.054 1.00 0.00 O ATOM 18 CB TRP A 2 -1.137 4.517 3.138 1.00 0.00 C ATOM 19 CG TRP A 2 0.226 5.156 3.085 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.706 6.015 4.013 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.340 4.918 2.161 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.002 6.369 3.699 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.466 5.673 2.604 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.539 4.091 1.032 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.722 5.607 1.981 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.794 4.015 0.392 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.886 4.766 0.867 1.00 0.00 C ATOM 0 H TRP A 2 -2.195 6.731 2.849 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.593 4.611 1.055 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.612 4.807 4.076 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.004 3.436 3.169 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.157 6.371 4.872 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.549 7.060 4.213 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.714 3.506 0.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.550 6.193 2.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.918 3.375 -0.469 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.846 4.696 0.377 1.00 0.00 H new ATOM 38 N THR A 3 -3.597 3.218 0.994 1.00 0.00 N ATOM 39 CA THR A 3 -4.682 2.247 0.807 1.00 0.00 C ATOM 40 C THR A 3 -4.073 0.845 0.666 1.00 0.00 C ATOM 41 O THR A 3 -2.900 0.717 0.308 1.00 0.00 O ATOM 42 CB THR A 3 -5.525 2.623 -0.429 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.738 2.637 -1.599 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.159 4.008 -0.295 1.00 0.00 C ATOM 0 H THR A 3 -2.978 3.251 0.184 1.00 0.00 H new ATOM 0 HA THR A 3 -5.347 2.256 1.671 1.00 0.00 H new ATOM 0 HB THR A 3 -6.304 1.864 -0.496 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.092 1.985 -2.239 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.743 4.229 -1.189 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.811 4.027 0.578 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.376 4.757 -0.179 1.00 0.00 H new ATOM 52 N TRP A 4 -4.828 -0.209 0.994 1.00 0.00 N ATOM 53 CA TRP A 4 -4.337 -1.591 0.973 1.00 0.00 C ATOM 54 C TRP A 4 -4.652 -2.311 -0.344 1.00 0.00 C ATOM 55 O TRP A 4 -5.780 -2.311 -0.834 1.00 0.00 O ATOM 56 CB TRP A 4 -4.883 -2.316 2.204 1.00 0.00 C ATOM 57 CG TRP A 4 -4.600 -3.782 2.309 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.485 -4.779 2.077 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.395 -4.424 2.820 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.903 -5.987 2.410 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.667 -5.811 2.991 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.140 -3.953 3.255 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.776 -6.677 3.643 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.231 -4.809 3.905 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.557 -6.162 4.118 1.00 0.00 C ATOM 0 H TRP A 4 -5.803 -0.127 1.283 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.248 -1.589 1.021 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.479 -1.828 3.091 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.964 -2.177 2.228 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.486 -4.651 1.693 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.335 -6.896 2.246 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.872 -2.920 3.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.022 -7.720 3.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.279 -4.426 4.242 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.870 -6.805 4.647 1.00 0.00 H new ATOM 76 N GLU A 5 -3.614 -2.916 -0.926 1.00 0.00 N ATOM 77 CA GLU A 5 -3.582 -3.486 -2.267 1.00 0.00 C ATOM 78 C GLU A 5 -3.428 -5.021 -2.216 1.00 0.00 C ATOM 79 O GLU A 5 -2.624 -5.624 -2.928 1.00 0.00 O ATOM 80 CB GLU A 5 -2.473 -2.738 -3.040 1.00 0.00 C ATOM 81 CG GLU A 5 -2.665 -2.654 -4.559 1.00 0.00 C ATOM 82 CD GLU A 5 -1.352 -2.250 -5.237 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.065 -1.033 -5.260 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.642 -3.165 -5.707 1.00 0.00 O ATOM 0 H GLU A 5 -2.723 -3.025 -0.442 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.521 -3.345 -2.802 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.400 -1.725 -2.645 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.521 -3.229 -2.839 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.000 -3.617 -4.944 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.443 -1.928 -4.795 1.00 0.00 H new ATOM 91 N GLY A 6 -4.213 -5.675 -1.350 1.00 0.00 N ATOM 92 CA GLY A 6 -4.237 -7.131 -1.197 1.00 0.00 C ATOM 93 C GLY A 6 -3.226 -7.642 -0.173 1.00 0.00 C ATOM 94 O GLY A 6 -3.614 -8.349 0.753 1.00 0.00 O ATOM 0 H GLY A 6 -4.861 -5.195 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.238 -7.443 -0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.034 -7.595 -2.162 1.00 0.00 H new ATOM 98 N ASN A 7 -1.940 -7.318 -0.379 1.00 0.00 N ATOM 99 CA ASN A 7 -0.824 -7.694 0.511 1.00 0.00 C ATOM 100 C ASN A 7 0.151 -6.565 0.885 1.00 0.00 C ATOM 101 O ASN A 7 0.937 -6.753 1.817 1.00 0.00 O ATOM 102 CB ASN A 7 -0.043 -8.861 -0.142 1.00 0.00 C ATOM 103 CG ASN A 7 0.422 -9.929 0.841 1.00 0.00 C ATOM 104 OD1 ASN A 7 0.324 -11.115 0.581 1.00 0.00 O ATOM 105 ND2 ASN A 7 0.952 -9.553 1.987 1.00 0.00 N ATOM 0 H ASN A 7 -1.637 -6.775 -1.187 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.286 -7.979 1.456 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.675 -9.329 -0.897 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.827 -8.457 -0.660 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.278 -10.254 2.652 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.036 -8.561 2.209 1.00 0.00 H new ATOM 112 N LYS A 8 0.101 -5.411 0.208 1.00 0.00 N ATOM 113 CA LYS A 8 0.954 -4.238 0.456 1.00 0.00 C ATOM 114 C LYS A 8 0.114 -2.959 0.480 1.00 0.00 C ATOM 115 O LYS A 8 -0.993 -2.925 -0.055 1.00 0.00 O ATOM 116 CB LYS A 8 2.093 -4.160 -0.591 1.00 0.00 C ATOM 117 CG LYS A 8 1.606 -4.368 -2.039 1.00 0.00 C ATOM 118 CD LYS A 8 2.686 -4.151 -3.110 1.00 0.00 C ATOM 119 CE LYS A 8 3.173 -2.702 -3.227 1.00 0.00 C ATOM 120 NZ LYS A 8 2.084 -1.783 -3.600 1.00 0.00 N ATOM 0 H LYS A 8 -0.558 -5.261 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 8 1.419 -4.343 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.581 -3.188 -0.515 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.845 -4.913 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.214 -5.381 -2.136 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.778 -3.686 -2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.539 -4.792 -2.885 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.293 -4.470 -4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.604 -2.387 -2.277 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.967 -2.645 -3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.398 -1.171 -4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.255 -2.332 -3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.829 -1.196 -2.780 1.00 0.00 H new ATOM 134 N TRP A 9 0.644 -1.899 1.093 1.00 0.00 N ATOM 135 CA TRP A 9 0.045 -0.562 1.050 1.00 0.00 C ATOM 136 C TRP A 9 0.473 0.177 -0.233 1.00 0.00 C ATOM 137 O TRP A 9 1.512 -0.131 -0.818 1.00 0.00 O ATOM 138 CB TRP A 9 0.426 0.219 2.325 1.00 0.00 C ATOM 139 CG TRP A 9 -0.100 -0.340 3.622 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.615 -1.091 4.495 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.403 -0.130 4.264 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.156 -1.386 5.602 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.398 -0.795 5.528 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.556 0.627 3.957 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.483 -0.751 6.418 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.647 0.694 4.850 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.620 -0.004 6.071 1.00 0.00 C ATOM 0 H TRP A 9 1.506 -1.943 1.637 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.041 -0.647 1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.513 0.267 2.387 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.067 1.243 2.221 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.636 -1.411 4.347 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.156 -1.969 6.378 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.603 1.164 3.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.444 -1.284 7.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.512 1.288 4.593 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.469 0.034 6.738 1.00 0.00 H new ATOM 158 N THR A 10 -0.298 1.190 -0.644 1.00 0.00 N ATOM 159 CA THR A 10 0.000 2.073 -1.789 1.00 0.00 C ATOM 160 C THR A 10 -0.602 3.467 -1.597 1.00 0.00 C ATOM 161 O THR A 10 -1.655 3.601 -0.971 1.00 0.00 O ATOM 162 CB THR A 10 -0.543 1.473 -3.092 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.119 2.289 -4.158 1.00 0.00 O ATOM 164 CG2 THR A 10 -2.074 1.400 -3.119 1.00 0.00 C ATOM 0 H THR A 10 -1.174 1.429 -0.179 1.00 0.00 H new ATOM 0 HA THR A 10 1.085 2.163 -1.848 1.00 0.00 H new ATOM 0 HB THR A 10 -0.164 0.454 -3.174 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.454 1.923 -5.003 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.401 0.967 -4.064 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.423 0.778 -2.295 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.488 2.403 -3.017 1.00 0.00 H new ATOM 172 N TRP A 11 0.080 4.503 -2.095 1.00 0.00 N ATOM 173 CA TRP A 11 -0.348 5.895 -1.983 1.00 0.00 C ATOM 174 C TRP A 11 -1.202 6.328 -3.176 1.00 0.00 C ATOM 175 O TRP A 11 -0.793 6.186 -4.329 1.00 0.00 O ATOM 176 CB TRP A 11 0.856 6.835 -1.886 1.00 0.00 C ATOM 177 CG TRP A 11 0.481 8.243 -1.541 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.382 9.269 -2.414 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.135 8.795 -0.237 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.008 10.413 -1.742 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.184 10.173 -0.397 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.085 8.271 1.069 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.558 10.983 0.685 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.237 9.083 2.170 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.571 10.435 1.978 1.00 0.00 C ATOM 0 H TRP A 11 0.961 4.392 -2.596 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.946 5.959 -1.074 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.545 6.455 -1.132 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.389 6.831 -2.837 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.577 9.206 -3.474 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.148 11.320 -2.186 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.298 7.224 1.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.833 12.015 0.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.228 8.667 3.167 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.837 11.052 2.824 1.00 0.00 H new ATOM 196 N LYS A 12 -2.346 6.949 -2.888 1.00 0.00 N ATOM 197 CA LYS A 12 -3.261 7.511 -3.879 1.00 0.00 C ATOM 198 C LYS A 12 -3.115 9.033 -3.997 1.00 0.00 C ATOM 199 O LYS A 12 -3.443 9.776 -3.079 1.00 0.00 O ATOM 200 CB LYS A 12 -4.686 7.091 -3.491 1.00 0.00 C ATOM 201 CG LYS A 12 -4.947 5.586 -3.696 1.00 0.00 C ATOM 202 CD LYS A 12 -4.821 5.182 -5.176 1.00 0.00 C ATOM 203 CE LYS A 12 -5.773 4.063 -5.613 1.00 0.00 C ATOM 204 NZ LYS A 12 -5.398 2.733 -5.099 1.00 0.00 N ATOM 0 H LYS A 12 -2.670 7.078 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.021 7.123 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.862 7.346 -2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.401 7.662 -4.083 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.239 5.010 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.945 5.337 -3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.004 6.060 -5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.796 4.865 -5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.781 4.303 -5.275 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.802 4.027 -6.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.084 2.026 -5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.448 2.483 -5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.397 2.750 -4.059 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.638 9.521 -5.138 1.00 0.00 N TER 221 NH2 A 13