USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 Set 1.1: A 177 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 178 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 174 SER OG : rot 180:sc= -0.0721 USER MOD Single : A 179 ASN : amide:sc= -4.63! C(o=-4.6!,f=-2.4!) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD Single : A 187 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 4.812 5.654 -3.729 1.00 0.00 N ATOM 2 CA PRO A 172 4.678 4.196 -3.528 1.00 0.00 C ATOM 3 C PRO A 172 5.210 3.807 -2.129 1.00 0.00 C ATOM 4 O PRO A 172 6.345 4.163 -1.790 1.00 0.00 O ATOM 5 CB PRO A 172 5.477 3.564 -4.683 1.00 0.00 C ATOM 6 CG PRO A 172 6.333 4.694 -5.243 1.00 0.00 C ATOM 7 CD PRO A 172 5.475 5.931 -5.013 1.00 0.00 C ATOM 0 HA PRO A 172 3.646 3.845 -3.548 1.00 0.00 H new ATOM 0 HB2 PRO A 172 6.096 2.740 -4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 172 4.812 3.158 -5.446 1.00 0.00 H new ATOM 0 HG2 PRO A 172 7.290 4.767 -4.727 1.00 0.00 H new ATOM 0 HG3 PRO A 172 6.551 4.547 -6.301 1.00 0.00 H new ATOM 0 HD2 PRO A 172 6.080 6.836 -4.965 1.00 0.00 H new ATOM 0 HD3 PRO A 172 4.752 6.073 -5.816 1.00 0.00 H new ATOM 16 N CYS A 173 4.380 3.074 -1.363 1.00 0.00 N ATOM 17 CA CYS A 173 4.723 2.594 -0.004 1.00 0.00 C ATOM 18 C CYS A 173 5.183 1.121 -0.161 1.00 0.00 C ATOM 19 O CYS A 173 4.359 0.206 -0.300 1.00 0.00 O ATOM 20 CB CYS A 173 3.508 2.753 0.926 1.00 0.00 C ATOM 21 SG CYS A 173 3.028 4.484 1.102 1.00 0.00 S ATOM 0 H CYS A 173 3.447 2.795 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 173 5.525 3.172 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 173 2.669 2.181 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 173 3.743 2.338 1.906 1.00 0.00 H new ATOM 26 N SER A 174 6.518 0.935 -0.197 1.00 0.00 N ATOM 27 CA SER A 174 7.165 -0.399 -0.357 1.00 0.00 C ATOM 28 C SER A 174 7.091 -1.392 0.839 1.00 0.00 C ATOM 29 O SER A 174 6.844 -2.575 0.587 1.00 0.00 O ATOM 30 CB SER A 174 8.602 -0.198 -0.866 1.00 0.00 C ATOM 31 OG SER A 174 9.380 0.458 0.123 1.00 0.00 O ATOM 0 H SER A 174 7.186 1.702 -0.116 1.00 0.00 H new ATOM 0 HA SER A 174 6.553 -0.922 -1.092 1.00 0.00 H new ATOM 0 HB2 SER A 174 9.048 -1.162 -1.111 1.00 0.00 H new ATOM 0 HB3 SER A 174 8.593 0.391 -1.783 1.00 0.00 H new ATOM 0 HG SER A 174 10.294 0.581 -0.208 1.00 0.00 H new ATOM 37 N ILE A 175 7.323 -0.939 2.100 1.00 0.00 N ATOM 38 CA ILE A 175 7.292 -1.781 3.346 1.00 0.00 C ATOM 39 C ILE A 175 5.775 -2.088 3.683 1.00 0.00 C ATOM 40 O ILE A 175 5.184 -1.445 4.560 1.00 0.00 O ATOM 41 CB ILE A 175 8.174 -1.205 4.554 1.00 0.00 C ATOM 42 CG1 ILE A 175 9.683 -0.792 4.271 1.00 0.00 C ATOM 43 CG2 ILE A 175 8.196 -2.171 5.791 1.00 0.00 C ATOM 44 CD1 ILE A 175 9.926 0.562 3.580 1.00 0.00 C ATOM 0 H ILE A 175 7.542 0.039 2.292 1.00 0.00 H new ATOM 0 HA ILE A 175 7.798 -2.730 3.165 1.00 0.00 H new ATOM 0 HB ILE A 175 7.637 -0.275 4.741 1.00 0.00 H new ATOM 0 HG12 ILE A 175 10.215 -0.786 5.222 1.00 0.00 H new ATOM 0 HG13 ILE A 175 10.136 -1.570 3.657 1.00 0.00 H new ATOM 0 HG21 ILE A 175 8.807 -1.735 6.582 1.00 0.00 H new ATOM 0 HG22 ILE A 175 7.180 -2.318 6.156 1.00 0.00 H new ATOM 0 HG23 ILE A 175 8.617 -3.132 5.495 1.00 0.00 H new ATOM 0 HD11 ILE A 175 10.997 0.716 3.449 1.00 0.00 H new ATOM 0 HD12 ILE A 175 9.437 0.566 2.606 1.00 0.00 H new ATOM 0 HD13 ILE A 175 9.517 1.363 4.195 1.00 0.00 H new ATOM 56 N CYS A 176 5.194 -3.065 2.952 1.00 0.00 N ATOM 57 CA CYS A 176 3.802 -3.550 3.134 1.00 0.00 C ATOM 58 C CYS A 176 3.856 -5.045 2.744 1.00 0.00 C ATOM 59 O CYS A 176 3.941 -5.391 1.558 1.00 0.00 O ATOM 60 CB CYS A 176 2.755 -2.766 2.315 1.00 0.00 C ATOM 61 SG CYS A 176 1.118 -3.122 2.980 1.00 0.00 S ATOM 0 H CYS A 176 5.687 -3.550 2.203 1.00 0.00 H new ATOM 0 HA CYS A 176 3.469 -3.400 4.161 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.959 -1.696 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 176 2.806 -3.051 1.264 1.00 0.00 H new ATOM 66 N SER A 177 3.862 -5.902 3.779 1.00 0.00 N ATOM 67 CA SER A 177 3.929 -7.384 3.635 1.00 0.00 C ATOM 68 C SER A 177 2.555 -8.052 3.324 1.00 0.00 C ATOM 69 O SER A 177 2.448 -8.670 2.258 1.00 0.00 O ATOM 70 CB SER A 177 4.726 -7.966 4.821 1.00 0.00 C ATOM 71 OG SER A 177 4.866 -9.370 4.658 1.00 0.00 O ATOM 0 H SER A 177 3.820 -5.593 4.750 1.00 0.00 H new ATOM 0 HA SER A 177 4.484 -7.640 2.733 1.00 0.00 H new ATOM 0 HB2 SER A 177 5.708 -7.497 4.877 1.00 0.00 H new ATOM 0 HB3 SER A 177 4.214 -7.748 5.758 1.00 0.00 H new ATOM 0 HG SER A 177 5.374 -9.738 5.411 1.00 0.00 H new ATOM 77 N ASN A 178 1.538 -7.946 4.220 1.00 0.00 N ATOM 78 CA ASN A 178 0.171 -8.510 4.023 1.00 0.00 C ATOM 79 C ASN A 178 -0.799 -7.542 4.762 1.00 0.00 C ATOM 80 O ASN A 178 -1.051 -7.680 5.968 1.00 0.00 O ATOM 81 CB ASN A 178 0.036 -9.983 4.511 1.00 0.00 C ATOM 82 CG ASN A 178 0.755 -11.023 3.634 1.00 0.00 C ATOM 83 OD1 ASN A 178 0.197 -11.518 2.656 1.00 0.00 O ATOM 84 ND2 ASN A 178 1.991 -11.370 3.960 1.00 0.00 N ATOM 0 H ASN A 178 1.644 -7.461 5.111 1.00 0.00 H new ATOM 0 HA ASN A 178 -0.067 -8.572 2.961 1.00 0.00 H new ATOM 0 HB2 ASN A 178 0.427 -10.052 5.526 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -1.022 -10.239 4.560 1.00 0.00 H new ATOM 0 HD21 ASN A 178 2.493 -12.056 3.397 1.00 0.00 H new ATOM 0 HD22 ASN A 178 2.441 -10.951 4.774 1.00 0.00 H new ATOM 91 N ASN A 179 -1.278 -6.508 4.024 1.00 0.00 N ATOM 92 CA ASN A 179 -2.222 -5.474 4.519 1.00 0.00 C ATOM 93 C ASN A 179 -3.019 -5.040 3.225 1.00 0.00 C ATOM 94 O ASN A 179 -2.516 -4.114 2.570 1.00 0.00 O ATOM 95 CB ASN A 179 -1.519 -4.331 5.309 1.00 0.00 C ATOM 96 CG ASN A 179 -2.490 -3.400 6.048 1.00 0.00 C ATOM 97 OD1 ASN A 179 -2.933 -3.700 7.156 1.00 0.00 O ATOM 98 ND2 ASN A 179 -2.837 -2.266 5.463 1.00 0.00 N ATOM 0 H ASN A 179 -1.013 -6.367 3.049 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.910 -5.843 5.280 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -0.832 -4.771 6.031 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -0.919 -3.740 4.617 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -3.480 -1.627 5.931 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.462 -2.030 4.544 1.00 0.00 H new ATOM 105 N PRO A 180 -4.202 -5.616 2.770 1.00 0.00 N ATOM 106 CA PRO A 180 -4.920 -5.162 1.532 1.00 0.00 C ATOM 107 C PRO A 180 -5.194 -3.657 1.240 1.00 0.00 C ATOM 108 O PRO A 180 -5.336 -3.321 0.059 1.00 0.00 O ATOM 109 CB PRO A 180 -6.226 -5.968 1.560 1.00 0.00 C ATOM 110 CG PRO A 180 -5.856 -7.275 2.250 1.00 0.00 C ATOM 111 CD PRO A 180 -4.840 -6.849 3.304 1.00 0.00 C ATOM 0 HA PRO A 180 -4.229 -5.337 0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.007 -5.439 2.106 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -6.605 -6.145 0.553 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -6.727 -7.750 2.702 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -5.429 -7.992 1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -5.325 -6.656 4.261 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -4.100 -7.631 3.474 1.00 0.00 H new ATOM 119 N THR A 181 -5.267 -2.792 2.277 1.00 0.00 N ATOM 120 CA THR A 181 -5.518 -1.322 2.138 1.00 0.00 C ATOM 121 C THR A 181 -4.301 -0.506 1.573 1.00 0.00 C ATOM 122 O THR A 181 -4.532 0.300 0.665 1.00 0.00 O ATOM 123 CB THR A 181 -6.089 -0.789 3.496 1.00 0.00 C ATOM 124 OG1 THR A 181 -6.877 0.534 3.450 1.00 0.00 O ATOM 125 CG2 THR A 181 -5.021 -0.637 4.422 1.00 0.00 C ATOM 0 H THR A 181 -5.154 -3.088 3.246 1.00 0.00 H new ATOM 0 HA THR A 181 -6.266 -1.165 1.361 1.00 0.00 H new ATOM 0 HB THR A 181 -6.818 -1.543 3.792 1.00 0.00 H new ATOM 0 HG1 THR A 181 -7.184 0.764 4.352 1.00 0.00 H new ATOM 0 HG21 THR A 181 -5.411 -0.266 5.370 1.00 0.00 H new ATOM 0 HG22 THR A 181 -4.537 -1.601 4.581 1.00 0.00 H new ATOM 0 HG23 THR A 181 -4.295 0.073 4.026 1.00 0.00 H new ATOM 133 N CYS A 182 -3.062 -0.716 2.086 1.00 0.00 N ATOM 134 CA CYS A 182 -1.831 0.011 1.645 1.00 0.00 C ATOM 135 C CYS A 182 -1.488 0.138 0.126 1.00 0.00 C ATOM 136 O CYS A 182 -0.880 1.146 -0.246 1.00 0.00 O ATOM 137 CB CYS A 182 -0.628 -0.578 2.407 1.00 0.00 C ATOM 138 SG CYS A 182 -0.301 -2.268 1.853 1.00 0.00 S ATOM 0 H CYS A 182 -2.882 -1.398 2.823 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.065 1.048 1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 182 0.253 0.042 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.829 -0.572 3.478 1.00 0.00 H new ATOM 143 N TRP A 183 -1.855 -0.866 -0.703 1.00 0.00 N ATOM 144 CA TRP A 183 -1.593 -0.891 -2.175 1.00 0.00 C ATOM 145 C TRP A 183 -2.442 0.100 -3.036 1.00 0.00 C ATOM 146 O TRP A 183 -1.837 0.888 -3.775 1.00 0.00 O ATOM 147 CB TRP A 183 -1.575 -2.370 -2.699 1.00 0.00 C ATOM 148 CG TRP A 183 -0.172 -2.893 -3.017 1.00 0.00 C ATOM 149 CD1 TRP A 183 0.613 -3.635 -2.123 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.623 -2.690 -4.140 1.00 0.00 C ATOM 151 NE1 TRP A 183 1.883 -3.913 -2.651 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.864 -3.317 -3.901 1.00 0.00 C ATOM 153 CE3 TRP A 183 0.396 -1.984 -5.341 1.00 0.00 C ATOM 154 CZ2 TRP A 183 2.885 -3.255 -4.853 1.00 0.00 C ATOM 155 CZ3 TRP A 183 1.422 -1.942 -6.273 1.00 0.00 C ATOM 156 CH2 TRP A 183 2.644 -2.567 -6.033 1.00 0.00 C ATOM 0 H TRP A 183 -2.348 -1.695 -0.372 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.594 -0.478 -2.316 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -2.033 -3.017 -1.951 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.190 -2.436 -3.597 1.00 0.00 H new ATOM 0 HD1 TRP A 183 0.280 -3.954 -1.146 1.00 0.00 H new ATOM 0 HE1 TRP A 183 2.644 -4.434 -2.215 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -0.547 -1.492 -5.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 3.838 -3.731 -4.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 1.271 -1.414 -7.203 1.00 0.00 H new ATOM 0 HH2 TRP A 183 3.420 -2.515 -6.782 1.00 0.00 H new ATOM 167 N ALA A 184 -3.792 0.054 -2.953 1.00 0.00 N ATOM 168 CA ALA A 184 -4.698 0.935 -3.744 1.00 0.00 C ATOM 169 C ALA A 184 -4.722 2.463 -3.449 1.00 0.00 C ATOM 170 O ALA A 184 -5.048 3.218 -4.370 1.00 0.00 O ATOM 171 CB ALA A 184 -6.119 0.367 -3.654 1.00 0.00 C ATOM 0 H ALA A 184 -4.288 -0.592 -2.339 1.00 0.00 H new ATOM 0 HA ALA A 184 -4.268 0.909 -4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -6.800 0.997 -4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -6.133 -0.645 -4.060 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -6.436 0.344 -2.611 1.00 0.00 H new ATOM 177 N ILE A 185 -4.397 2.902 -2.210 1.00 0.00 N ATOM 178 CA ILE A 185 -4.368 4.345 -1.785 1.00 0.00 C ATOM 179 C ILE A 185 -2.933 4.899 -2.150 1.00 0.00 C ATOM 180 O ILE A 185 -2.847 5.736 -3.056 1.00 0.00 O ATOM 181 CB ILE A 185 -4.979 4.589 -0.319 1.00 0.00 C ATOM 182 CG1 ILE A 185 -6.488 4.162 -0.081 1.00 0.00 C ATOM 183 CG2 ILE A 185 -4.846 6.081 0.137 1.00 0.00 C ATOM 184 CD1 ILE A 185 -6.780 2.665 0.138 1.00 0.00 C ATOM 0 H ILE A 185 -4.142 2.263 -1.457 1.00 0.00 H new ATOM 0 HA ILE A 185 -5.068 4.974 -2.335 1.00 0.00 H new ATOM 0 HB ILE A 185 -4.363 3.916 0.277 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -6.858 4.707 0.787 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -7.071 4.496 -0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -5.273 6.196 1.133 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -3.793 6.362 0.158 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -5.379 6.724 -0.563 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -7.850 2.521 0.287 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -6.456 2.100 -0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -6.240 2.314 1.018 1.00 0.00 H new ATOM 196 N CYS A 186 -1.865 4.435 -1.457 1.00 0.00 N ATOM 197 CA CYS A 186 -0.460 4.858 -1.684 1.00 0.00 C ATOM 198 C CYS A 186 0.134 4.109 -2.918 1.00 0.00 C ATOM 199 O CYS A 186 0.651 2.988 -2.814 1.00 0.00 O ATOM 200 CB CYS A 186 0.308 4.618 -0.371 1.00 0.00 C ATOM 201 SG CYS A 186 2.047 5.069 -0.541 1.00 0.00 S ATOM 0 H CYS A 186 -1.956 3.745 -0.712 1.00 0.00 H new ATOM 0 HA CYS A 186 -0.383 5.917 -1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 186 -0.145 5.202 0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 186 0.228 3.569 -0.086 1.00 0.00 H new ATOM 206 N LYS A 187 -0.013 4.766 -4.084 1.00 0.00 N ATOM 207 CA LYS A 187 0.475 4.258 -5.398 1.00 0.00 C ATOM 208 C LYS A 187 1.692 5.119 -5.765 1.00 0.00 C ATOM 209 O LYS A 187 1.566 6.359 -5.892 1.00 0.00 O ATOM 210 CB LYS A 187 -0.609 4.316 -6.513 1.00 0.00 C ATOM 211 CG LYS A 187 -1.713 3.228 -6.450 1.00 0.00 C ATOM 212 CD LYS A 187 -2.773 3.342 -7.569 1.00 0.00 C ATOM 213 CE LYS A 187 -3.854 2.252 -7.502 1.00 0.00 C ATOM 214 NZ LYS A 187 -4.823 2.425 -8.597 1.00 0.00 N ATOM 215 OXT LYS A 187 2.789 4.545 -5.937 1.00 0.00 O ATOM 0 H LYS A 187 -0.476 5.672 -4.150 1.00 0.00 H new ATOM 0 HA LYS A 187 0.735 3.203 -5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -1.089 5.294 -6.474 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -0.111 4.243 -7.480 1.00 0.00 H new ATOM 0 HG2 LYS A 187 -1.244 2.246 -6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 187 -2.213 3.288 -5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -3.250 4.320 -7.508 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -2.275 3.290 -8.537 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -3.392 1.267 -7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -4.368 2.298 -6.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -5.548 1.682 -8.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -5.276 3.358 -8.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -4.330 2.358 -9.510 1.00 0.00 H new TER 229 LYS A 187