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= -0.0163 USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 179 ASN : amide:sc= -5.08! C(o=-5.1!,f=-2.5!) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.589 4.676 -1.564 1.00 0.00 N ATOM 2 CA PRO A 172 8.440 4.762 -2.489 1.00 0.00 C ATOM 3 C PRO A 172 7.307 3.808 -2.062 1.00 0.00 C ATOM 4 O PRO A 172 7.568 2.622 -1.830 1.00 0.00 O ATOM 5 CB PRO A 172 9.043 4.409 -3.854 1.00 0.00 C ATOM 6 CG PRO A 172 10.464 4.957 -3.773 1.00 0.00 C ATOM 7 CD PRO A 172 10.856 4.700 -2.320 1.00 0.00 C ATOM 0 HA PRO A 172 7.968 5.744 -2.503 1.00 0.00 H new ATOM 0 HB2 PRO A 172 9.038 3.333 -4.028 1.00 0.00 H new ATOM 0 HB3 PRO A 172 8.483 4.866 -4.670 1.00 0.00 H new ATOM 0 HG2 PRO A 172 11.132 4.447 -4.466 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.501 6.018 -4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 172 11.390 3.755 -2.220 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.519 5.482 -1.949 1.00 0.00 H new ATOM 16 N CYS A 173 6.072 4.346 -1.976 1.00 0.00 N ATOM 17 CA CYS A 173 4.855 3.587 -1.590 1.00 0.00 C ATOM 18 C CYS A 173 3.700 3.995 -2.534 1.00 0.00 C ATOM 19 O CYS A 173 3.454 5.190 -2.743 1.00 0.00 O ATOM 20 CB CYS A 173 4.462 3.905 -0.139 1.00 0.00 C ATOM 21 SG CYS A 173 5.738 3.316 0.989 1.00 0.00 S ATOM 0 H CYS A 173 5.886 5.329 -2.174 1.00 0.00 H new ATOM 0 HA CYS A 173 5.054 2.518 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 173 4.326 4.980 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 173 3.508 3.434 0.100 1.00 0.00 H new ATOM 0 HG CYS A 173 5.397 3.592 2.213 1.00 0.00 H new ATOM 26 N SER A 174 2.989 2.976 -3.061 1.00 0.00 N ATOM 27 CA SER A 174 1.840 3.127 -3.983 1.00 0.00 C ATOM 28 C SER A 174 0.569 3.686 -3.278 1.00 0.00 C ATOM 29 O SER A 174 0.335 3.412 -2.096 1.00 0.00 O ATOM 30 CB SER A 174 1.585 1.733 -4.597 1.00 0.00 C ATOM 31 OG SER A 174 0.540 1.811 -5.558 1.00 0.00 O ATOM 0 H SER A 174 3.202 2.001 -2.853 1.00 0.00 H new ATOM 0 HA SER A 174 2.074 3.861 -4.754 1.00 0.00 H new ATOM 0 HB2 SER A 174 2.496 1.361 -5.067 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.318 1.024 -3.813 1.00 0.00 H new ATOM 0 HG SER A 174 0.384 0.924 -5.945 1.00 0.00 H new ATOM 37 N ILE A 175 -0.225 4.463 -4.047 1.00 0.00 N ATOM 38 CA ILE A 175 -1.502 5.116 -3.597 1.00 0.00 C ATOM 39 C ILE A 175 -2.635 4.049 -3.377 1.00 0.00 C ATOM 40 O ILE A 175 -3.484 3.836 -4.252 1.00 0.00 O ATOM 41 CB ILE A 175 -1.869 6.411 -4.456 1.00 0.00 C ATOM 42 CG1 ILE A 175 -2.931 7.399 -3.820 1.00 0.00 C ATOM 43 CG2 ILE A 175 -2.255 6.134 -5.947 1.00 0.00 C ATOM 44 CD1 ILE A 175 -2.506 8.243 -2.598 1.00 0.00 C ATOM 0 H ILE A 175 -0.003 4.666 -5.021 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.358 5.546 -2.606 1.00 0.00 H new ATOM 0 HB ILE A 175 -0.906 6.921 -4.437 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -3.256 8.086 -4.602 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -3.802 6.810 -3.531 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -2.487 7.076 -6.444 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -1.420 5.651 -6.455 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -3.127 5.481 -5.982 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -3.341 8.868 -2.279 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -2.216 7.581 -1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -1.662 8.877 -2.869 1.00 0.00 H new ATOM 56 N CYS A 176 -2.574 3.419 -2.193 1.00 0.00 N ATOM 57 CA CYS A 176 -3.511 2.357 -1.745 1.00 0.00 C ATOM 58 C CYS A 176 -4.690 3.034 -0.986 1.00 0.00 C ATOM 59 O CYS A 176 -4.657 3.243 0.235 1.00 0.00 O ATOM 60 CB CYS A 176 -2.693 1.371 -0.889 1.00 0.00 C ATOM 61 SG CYS A 176 -3.588 -0.166 -0.612 1.00 0.00 S ATOM 0 H CYS A 176 -1.858 3.633 -1.499 1.00 0.00 H new ATOM 0 HA CYS A 176 -3.958 1.794 -2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.746 1.157 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -2.454 1.832 0.070 1.00 0.00 H new ATOM 66 N SER A 177 -5.710 3.404 -1.782 1.00 0.00 N ATOM 67 CA SER A 177 -6.924 4.122 -1.307 1.00 0.00 C ATOM 68 C SER A 177 -7.985 3.211 -0.619 1.00 0.00 C ATOM 69 O SER A 177 -8.206 3.402 0.581 1.00 0.00 O ATOM 70 CB SER A 177 -7.427 5.049 -2.435 1.00 0.00 C ATOM 71 OG SER A 177 -8.538 5.803 -1.974 1.00 0.00 O ATOM 0 H SER A 177 -5.722 3.215 -2.784 1.00 0.00 H new ATOM 0 HA SER A 177 -6.661 4.766 -0.468 1.00 0.00 H new ATOM 0 HB2 SER A 177 -6.627 5.718 -2.753 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.712 4.458 -3.305 1.00 0.00 H new ATOM 0 HG SER A 177 -8.854 6.392 -2.691 1.00 0.00 H new ATOM 77 N ASN A 178 -8.632 2.255 -1.341 1.00 0.00 N ATOM 78 CA ASN A 178 -9.657 1.320 -0.785 1.00 0.00 C ATOM 79 C ASN A 178 -9.469 -0.063 -1.486 1.00 0.00 C ATOM 80 O ASN A 178 -10.125 -0.371 -2.491 1.00 0.00 O ATOM 81 CB ASN A 178 -11.089 1.924 -0.922 1.00 0.00 C ATOM 82 CG ASN A 178 -12.176 1.188 -0.122 1.00 0.00 C ATOM 83 OD1 ASN A 178 -12.398 1.474 1.053 1.00 0.00 O ATOM 84 ND2 ASN A 178 -12.868 0.237 -0.732 1.00 0.00 N ATOM 0 H ASN A 178 -8.457 2.108 -2.335 1.00 0.00 H new ATOM 0 HA ASN A 178 -9.525 1.170 0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -11.062 2.965 -0.600 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.369 1.924 -1.975 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -13.596 -0.268 -0.226 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -12.673 0.010 -1.707 1.00 0.00 H new ATOM 91 N ASN A 179 -8.511 -0.869 -0.959 1.00 0.00 N ATOM 92 CA ASN A 179 -8.187 -2.239 -1.436 1.00 0.00 C ATOM 93 C ASN A 179 -7.448 -2.872 -0.192 1.00 0.00 C ATOM 94 O ASN A 179 -6.267 -2.519 -0.064 1.00 0.00 O ATOM 95 CB ASN A 179 -7.383 -2.291 -2.770 1.00 0.00 C ATOM 96 CG ASN A 179 -7.343 -3.684 -3.410 1.00 0.00 C ATOM 97 OD1 ASN A 179 -8.271 -4.082 -4.113 1.00 0.00 O ATOM 98 ND2 ASN A 179 -6.285 -4.445 -3.188 1.00 0.00 N ATOM 0 H ASN A 179 -7.930 -0.578 -0.173 1.00 0.00 H new ATOM 0 HA ASN A 179 -9.073 -2.803 -1.728 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.823 -1.588 -3.477 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.362 -1.957 -2.582 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -6.230 -5.376 -3.602 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -5.523 -4.101 -2.603 1.00 0.00 H new ATOM 105 N PRO A 180 -8.007 -3.736 0.746 1.00 0.00 N ATOM 106 CA PRO A 180 -7.229 -4.261 1.910 1.00 0.00 C ATOM 107 C PRO A 180 -6.222 -5.409 1.565 1.00 0.00 C ATOM 108 O PRO A 180 -6.435 -6.591 1.863 1.00 0.00 O ATOM 109 CB PRO A 180 -8.322 -4.603 2.937 1.00 0.00 C ATOM 110 CG PRO A 180 -9.559 -4.953 2.115 1.00 0.00 C ATOM 111 CD PRO A 180 -9.458 -4.014 0.919 1.00 0.00 C ATOM 0 HA PRO A 180 -6.522 -3.534 2.309 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -8.020 -5.439 3.567 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -8.517 -3.759 3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.556 -5.999 1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -10.477 -4.789 2.679 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.878 -4.473 0.024 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -10.015 -3.094 1.096 1.00 0.00 H new ATOM 119 N THR A 181 -5.116 -5.002 0.900 1.00 0.00 N ATOM 120 CA THR A 181 -3.967 -5.871 0.482 1.00 0.00 C ATOM 121 C THR A 181 -2.700 -4.960 0.290 1.00 0.00 C ATOM 122 O THR A 181 -1.738 -5.159 1.040 1.00 0.00 O ATOM 123 CB THR A 181 -4.295 -6.842 -0.715 1.00 0.00 C ATOM 124 OG1 THR A 181 -3.379 -8.068 -0.860 1.00 0.00 O ATOM 125 CG2 THR A 181 -4.261 -6.117 -1.935 1.00 0.00 C ATOM 0 H THR A 181 -4.985 -4.028 0.626 1.00 0.00 H new ATOM 0 HA THR A 181 -3.746 -6.585 1.275 1.00 0.00 H new ATOM 0 HB THR A 181 -5.285 -7.236 -0.483 1.00 0.00 H new ATOM 0 HG1 THR A 181 -3.668 -8.603 -1.628 1.00 0.00 H new ATOM 0 HG21 THR A 181 -4.488 -6.788 -2.763 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.000 -5.317 -1.903 1.00 0.00 H new ATOM 0 HG23 THR A 181 -3.269 -5.689 -2.076 1.00 0.00 H new ATOM 133 N CYS A 182 -2.710 -3.998 -0.672 1.00 0.00 N ATOM 134 CA CYS A 182 -1.571 -3.076 -0.943 1.00 0.00 C ATOM 135 C CYS A 182 -1.063 -2.089 0.151 1.00 0.00 C ATOM 136 O CYS A 182 0.019 -1.519 -0.044 1.00 0.00 O ATOM 137 CB CYS A 182 -1.891 -2.319 -2.249 1.00 0.00 C ATOM 138 SG CYS A 182 -3.435 -1.360 -2.217 1.00 0.00 S ATOM 0 H CYS A 182 -3.511 -3.839 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.713 -3.747 -0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -1.065 -1.644 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.944 -3.039 -3.066 1.00 0.00 H new ATOM 143 N TRP A 183 -1.795 -1.909 1.270 1.00 0.00 N ATOM 144 CA TRP A 183 -1.439 -0.944 2.358 1.00 0.00 C ATOM 145 C TRP A 183 -0.207 -1.288 3.251 1.00 0.00 C ATOM 146 O TRP A 183 0.586 -0.375 3.506 1.00 0.00 O ATOM 147 CB TRP A 183 -2.705 -0.566 3.187 1.00 0.00 C ATOM 148 CG TRP A 183 -2.686 0.885 3.695 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.193 1.956 2.940 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.108 1.462 4.818 1.00 0.00 C ATOM 151 NE1 TRP A 183 -2.939 3.192 3.545 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.271 2.860 4.710 1.00 0.00 C ATOM 153 CE3 TRP A 183 -1.420 0.906 5.914 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -1.750 3.714 5.686 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.919 1.771 6.875 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.082 3.150 6.762 1.00 0.00 C ATOM 0 H TRP A 183 -2.655 -2.426 1.455 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.073 -0.066 1.826 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.592 -0.717 2.572 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.788 -1.241 4.039 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -3.717 1.839 2.003 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.188 4.121 3.206 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.287 -0.162 6.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -1.865 4.785 5.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -0.392 1.368 7.727 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -0.679 3.794 7.530 1.00 0.00 H new ATOM 167 N ALA A 184 -0.065 -2.551 3.711 1.00 0.00 N ATOM 168 CA ALA A 184 1.062 -2.995 4.581 1.00 0.00 C ATOM 169 C ALA A 184 2.510 -3.026 4.014 1.00 0.00 C ATOM 170 O ALA A 184 3.433 -2.942 4.831 1.00 0.00 O ATOM 171 CB ALA A 184 0.707 -4.376 5.144 1.00 0.00 C ATOM 0 H ALA A 184 -0.726 -3.297 3.493 1.00 0.00 H new ATOM 0 HA ALA A 184 1.134 -2.199 5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 184 1.516 -4.726 5.786 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.213 -4.307 5.725 1.00 0.00 H new ATOM 0 HB3 ALA A 184 0.566 -5.078 4.323 1.00 0.00 H new ATOM 177 N ILE A 185 2.707 -3.167 2.684 1.00 0.00 N ATOM 178 CA ILE A 185 4.057 -3.210 2.029 1.00 0.00 C ATOM 179 C ILE A 185 4.514 -1.755 1.663 1.00 0.00 C ATOM 180 O ILE A 185 4.461 -1.359 0.493 1.00 0.00 O ATOM 181 CB ILE A 185 4.166 -4.338 0.903 1.00 0.00 C ATOM 182 CG1 ILE A 185 5.628 -4.727 0.441 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.275 -4.103 -0.362 1.00 0.00 C ATOM 184 CD1 ILE A 185 6.519 -5.524 1.420 1.00 0.00 C ATOM 0 H ILE A 185 1.937 -3.256 2.021 1.00 0.00 H new ATOM 0 HA ILE A 185 4.813 -3.560 2.732 1.00 0.00 H new ATOM 0 HB ILE A 185 3.766 -5.189 1.454 1.00 0.00 H new ATOM 0 HG12 ILE A 185 5.543 -5.307 -0.478 1.00 0.00 H new ATOM 0 HG13 ILE A 185 6.153 -3.806 0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.420 -4.922 -1.066 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.227 -4.060 -0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.557 -3.163 -0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 185 7.488 -5.713 0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 185 6.659 -4.949 2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 185 6.039 -6.473 1.658 1.00 0.00 H new