USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 hydrogens (0 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 173 CYS SG : rot 180:sc= 0 USER MOD Single : A 174 SER OG : rot 117:sc= 1.33 USER MOD Single : A 177 SER OG : rot 40:sc= 0.592 USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 179 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.775 2.923 -1.427 1.00 0.00 N ATOM 2 CA PRO A 172 8.631 3.034 -2.353 1.00 0.00 C ATOM 3 C PRO A 172 7.300 2.702 -1.647 1.00 0.00 C ATOM 4 O PRO A 172 7.209 1.666 -0.980 1.00 0.00 O ATOM 5 CB PRO A 172 8.973 2.046 -3.476 1.00 0.00 C ATOM 6 CG PRO A 172 10.495 2.108 -3.558 1.00 0.00 C ATOM 7 CD PRO A 172 10.918 2.277 -2.102 1.00 0.00 C ATOM 0 HA PRO A 172 8.485 4.044 -2.735 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.625 1.039 -3.244 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.509 2.335 -4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.912 1.201 -3.995 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.831 2.942 -4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 172 11.148 1.314 -1.647 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.816 2.889 -2.024 1.00 0.00 H new ATOM 16 N CYS A 173 6.295 3.585 -1.823 1.00 0.00 N ATOM 17 CA CYS A 173 4.943 3.436 -1.234 1.00 0.00 C ATOM 18 C CYS A 173 3.923 3.622 -2.383 1.00 0.00 C ATOM 19 O CYS A 173 3.895 4.676 -3.031 1.00 0.00 O ATOM 20 CB CYS A 173 4.761 4.488 -0.129 1.00 0.00 C ATOM 21 SG CYS A 173 3.117 4.371 0.610 1.00 0.00 S ATOM 0 H CYS A 173 6.398 4.431 -2.383 1.00 0.00 H new ATOM 0 HA CYS A 173 4.797 2.456 -0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 173 5.520 4.348 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.907 5.485 -0.544 1.00 0.00 H new ATOM 0 HG CYS A 173 2.995 5.270 1.541 1.00 0.00 H new ATOM 26 N SER A 174 3.110 2.571 -2.615 1.00 0.00 N ATOM 27 CA SER A 174 2.051 2.528 -3.649 1.00 0.00 C ATOM 28 C SER A 174 0.821 3.407 -3.290 1.00 0.00 C ATOM 29 O SER A 174 0.418 3.464 -2.124 1.00 0.00 O ATOM 30 CB SER A 174 1.635 1.057 -3.833 1.00 0.00 C ATOM 31 OG SER A 174 1.061 0.531 -2.641 1.00 0.00 O ATOM 0 H SER A 174 3.172 1.707 -2.076 1.00 0.00 H new ATOM 0 HA SER A 174 2.448 2.941 -4.576 1.00 0.00 H new ATOM 0 HB2 SER A 174 0.918 0.979 -4.650 1.00 0.00 H new ATOM 0 HB3 SER A 174 2.505 0.463 -4.114 1.00 0.00 H new ATOM 0 HG SER A 174 0.129 0.279 -2.810 1.00 0.00 H new ATOM 37 N ILE A 175 0.253 4.068 -4.322 1.00 0.00 N ATOM 38 CA ILE A 175 -0.957 4.957 -4.226 1.00 0.00 C ATOM 39 C ILE A 175 -2.248 4.087 -3.974 1.00 0.00 C ATOM 40 O ILE A 175 -2.993 3.776 -4.910 1.00 0.00 O ATOM 41 CB ILE A 175 -1.021 6.048 -5.387 1.00 0.00 C ATOM 42 CG1 ILE A 175 -1.992 7.266 -5.081 1.00 0.00 C ATOM 43 CG2 ILE A 175 -1.234 5.474 -6.835 1.00 0.00 C ATOM 44 CD1 ILE A 175 -1.673 8.662 -5.672 1.00 0.00 C ATOM 0 H ILE A 175 0.620 4.006 -5.272 1.00 0.00 H new ATOM 0 HA ILE A 175 -0.881 5.595 -3.346 1.00 0.00 H new ATOM 0 HB ILE A 175 -0.009 6.452 -5.387 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -2.987 6.985 -5.425 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -2.048 7.375 -3.998 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -1.263 6.295 -7.551 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.412 4.803 -7.085 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -2.175 4.925 -6.874 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -2.439 9.372 -5.362 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -0.701 8.997 -5.310 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -1.654 8.601 -6.760 1.00 0.00 H new ATOM 56 N CYS A 176 -2.428 3.718 -2.693 1.00 0.00 N ATOM 57 CA CYS A 176 -3.538 2.884 -2.194 1.00 0.00 C ATOM 58 C CYS A 176 -4.104 3.589 -0.942 1.00 0.00 C ATOM 59 O CYS A 176 -3.393 3.790 0.052 1.00 0.00 O ATOM 60 CB CYS A 176 -3.006 1.484 -1.845 1.00 0.00 C ATOM 61 SG CYS A 176 -2.582 0.612 -3.369 1.00 0.00 S ATOM 0 H CYS A 176 -1.785 4.000 -1.953 1.00 0.00 H new ATOM 0 HA CYS A 176 -4.321 2.765 -2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.129 1.565 -1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -3.758 0.924 -1.289 1.00 0.00 H new ATOM 66 N SER A 177 -5.385 3.974 -1.047 1.00 0.00 N ATOM 67 CA SER A 177 -6.158 4.630 0.030 1.00 0.00 C ATOM 68 C SER A 177 -7.334 3.675 0.333 1.00 0.00 C ATOM 69 O SER A 177 -8.327 3.608 -0.402 1.00 0.00 O ATOM 70 CB SER A 177 -6.595 6.031 -0.414 1.00 0.00 C ATOM 71 OG SER A 177 -7.437 5.961 -1.558 1.00 0.00 O ATOM 0 H SER A 177 -5.928 3.837 -1.899 1.00 0.00 H new ATOM 0 HA SER A 177 -5.579 4.794 0.939 1.00 0.00 H new ATOM 0 HB2 SER A 177 -7.122 6.527 0.401 1.00 0.00 H new ATOM 0 HB3 SER A 177 -5.717 6.636 -0.640 1.00 0.00 H new ATOM 0 HG SER A 177 -8.052 5.203 -1.466 1.00 0.00 H new ATOM 77 N ASN A 178 -7.163 2.888 1.423 1.00 0.00 N ATOM 78 CA ASN A 178 -8.116 1.847 1.942 1.00 0.00 C ATOM 79 C ASN A 178 -8.260 0.655 0.936 1.00 0.00 C ATOM 80 O ASN A 178 -9.151 0.653 0.076 1.00 0.00 O ATOM 81 CB ASN A 178 -9.490 2.363 2.480 1.00 0.00 C ATOM 82 CG ASN A 178 -9.416 3.299 3.699 1.00 0.00 C ATOM 83 OD1 ASN A 178 -9.423 2.848 4.843 1.00 0.00 O ATOM 84 ND2 ASN A 178 -9.345 4.604 3.483 1.00 0.00 N ATOM 0 H ASN A 178 -6.323 2.956 1.998 1.00 0.00 H new ATOM 0 HA ASN A 178 -7.640 1.478 2.850 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.003 2.886 1.673 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -10.104 1.502 2.742 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -9.295 5.249 4.271 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -9.340 4.963 2.528 1.00 0.00 H new ATOM 91 N ASN A 179 -7.305 -0.305 1.020 1.00 0.00 N ATOM 92 CA ASN A 179 -7.247 -1.523 0.175 1.00 0.00 C ATOM 93 C ASN A 179 -6.525 -2.587 1.090 1.00 0.00 C ATOM 94 O ASN A 179 -5.290 -2.489 1.137 1.00 0.00 O ATOM 95 CB ASN A 179 -6.572 -1.288 -1.210 1.00 0.00 C ATOM 96 CG ASN A 179 -6.624 -2.449 -2.222 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.171 -3.533 -2.005 1.00 0.00 O ATOM 98 ND2 ASN A 179 -6.034 -2.224 -3.383 1.00 0.00 N ATOM 0 H ASN A 179 -6.538 -0.252 1.691 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.236 -1.868 -0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.038 -0.417 -1.670 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -5.526 -1.036 -1.038 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -6.030 -2.948 -4.102 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -5.582 -1.327 -3.560 1.00 0.00 H new ATOM 105 N PRO A 180 -7.142 -3.587 1.835 1.00 0.00 N ATOM 106 CA PRO A 180 -6.395 -4.566 2.693 1.00 0.00 C ATOM 107 C PRO A 180 -5.101 -5.273 2.187 1.00 0.00 C ATOM 108 O PRO A 180 -4.217 -5.501 3.020 1.00 0.00 O ATOM 109 CB PRO A 180 -7.479 -5.560 3.136 1.00 0.00 C ATOM 110 CG PRO A 180 -8.755 -4.730 3.207 1.00 0.00 C ATOM 111 CD PRO A 180 -8.605 -3.732 2.063 1.00 0.00 C ATOM 0 HA PRO A 180 -5.912 -3.986 3.479 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.579 -6.381 2.425 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.240 -6.003 4.103 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.643 -5.350 3.083 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -8.851 -4.225 4.168 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.106 -4.091 1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.057 -2.774 2.319 1.00 0.00 H new ATOM 119 N THR A 181 -4.996 -5.601 0.878 1.00 0.00 N ATOM 120 CA THR A 181 -3.791 -6.251 0.265 1.00 0.00 C ATOM 121 C THR A 181 -2.636 -5.238 -0.036 1.00 0.00 C ATOM 122 O THR A 181 -1.557 -5.396 0.546 1.00 0.00 O ATOM 123 CB THR A 181 -4.137 -7.278 -0.861 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.750 -6.770 -2.186 1.00 0.00 O ATOM 125 CG2 THR A 181 -5.015 -8.255 -0.320 1.00 0.00 C ATOM 0 H THR A 181 -5.743 -5.426 0.206 1.00 0.00 H new ATOM 0 HA THR A 181 -3.355 -6.893 1.030 1.00 0.00 H new ATOM 0 HB THR A 181 -3.157 -7.646 -1.163 1.00 0.00 H new ATOM 0 HG1 THR A 181 -4.907 -7.529 -2.786 1.00 0.00 H new ATOM 0 HG21 THR A 181 -5.269 -8.982 -1.091 1.00 0.00 H new ATOM 0 HG22 THR A 181 -4.526 -8.763 0.511 1.00 0.00 H new ATOM 0 HG23 THR A 181 -5.924 -7.770 0.035 1.00 0.00 H new ATOM 133 N CYS A 182 -2.870 -4.229 -0.910 1.00 0.00 N ATOM 134 CA CYS A 182 -1.874 -3.170 -1.256 1.00 0.00 C ATOM 135 C CYS A 182 -1.361 -2.228 -0.123 1.00 0.00 C ATOM 136 O CYS A 182 -0.244 -1.721 -0.274 1.00 0.00 O ATOM 137 CB CYS A 182 -2.491 -2.341 -2.408 1.00 0.00 C ATOM 138 SG CYS A 182 -1.434 -0.978 -2.961 1.00 0.00 S ATOM 0 H CYS A 182 -3.758 -4.121 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.961 -3.704 -1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -2.692 -3.000 -3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -3.450 -1.938 -2.082 1.00 0.00 H new ATOM 143 N TRP A 183 -2.153 -1.980 0.941 1.00 0.00 N ATOM 144 CA TRP A 183 -1.795 -1.038 2.047 1.00 0.00 C ATOM 145 C TRP A 183 -0.662 -1.434 3.036 1.00 0.00 C ATOM 146 O TRP A 183 0.047 -0.525 3.481 1.00 0.00 O ATOM 147 CB TRP A 183 -3.081 -0.583 2.804 1.00 0.00 C ATOM 148 CG TRP A 183 -3.053 0.895 3.224 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.472 1.933 2.371 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.581 1.525 4.368 1.00 0.00 C ATOM 151 NE1 TRP A 183 -3.264 3.195 2.935 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.715 2.918 4.175 1.00 0.00 C ATOM 153 CE3 TRP A 183 -2.018 1.020 5.556 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.291 3.816 5.158 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.610 1.928 6.520 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.743 3.301 6.324 1.00 0.00 C ATOM 0 H TRP A 183 -3.063 -2.423 1.067 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.327 -0.211 1.514 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.948 -0.755 2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -3.209 -1.203 3.692 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -3.904 1.773 1.394 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.469 4.107 2.528 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.908 -0.043 5.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.387 4.882 5.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.180 1.564 7.442 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.412 3.979 7.097 1.00 0.00 H new ATOM 167 N ALA A 184 -0.512 -2.732 3.371 1.00 0.00 N ATOM 168 CA ALA A 184 0.527 -3.232 4.319 1.00 0.00 C ATOM 169 C ALA A 184 2.050 -3.077 3.982 1.00 0.00 C ATOM 170 O ALA A 184 2.875 -3.437 4.833 1.00 0.00 O ATOM 171 CB ALA A 184 0.179 -4.706 4.583 1.00 0.00 C ATOM 0 H ALA A 184 -1.105 -3.472 2.995 1.00 0.00 H new ATOM 0 HA ALA A 184 0.465 -2.566 5.180 1.00 0.00 H new ATOM 0 HB1 ALA A 184 0.906 -5.133 5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.818 -4.772 5.019 1.00 0.00 H new ATOM 0 HB3 ALA A 184 0.202 -5.259 3.644 1.00 0.00 H new ATOM 177 N ILE A 185 2.425 -2.525 2.804 1.00 0.00 N ATOM 178 CA ILE A 185 3.845 -2.321 2.374 1.00 0.00 C ATOM 179 C ILE A 185 3.962 -0.861 1.828 1.00 0.00 C ATOM 180 O ILE A 185 3.802 -0.629 0.624 1.00 0.00 O ATOM 181 CB ILE A 185 4.404 -3.474 1.434 1.00 0.00 C ATOM 182 CG1 ILE A 185 5.976 -3.580 1.329 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.683 -3.718 0.064 1.00 0.00 C ATOM 184 CD1 ILE A 185 6.845 -2.489 0.645 1.00 0.00 C ATOM 0 H ILE A 185 1.749 -2.202 2.112 1.00 0.00 H new ATOM 0 HA ILE A 185 4.522 -2.415 3.223 1.00 0.00 H new ATOM 0 HB ILE A 185 4.091 -4.331 2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 185 6.350 -3.682 2.348 1.00 0.00 H new ATOM 0 HG13 ILE A 185 6.191 -4.517 0.815 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.175 -4.534 -0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.640 -3.979 0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.732 -2.812 -0.539 1.00 0.00 H new ATOM 0 HD11 ILE A 185 7.895 -2.777 0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 185 6.545 -2.385 -0.398 1.00 0.00 H new ATOM 0 HD13 ILE A 185 6.706 -1.538 1.159 1.00 0.00 H new