USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 117 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -64:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.785 -5.353 2.933 1.00 0.00 N ATOM 21 CA ALA A 2 25.780 -4.333 3.276 1.00 0.00 C ATOM 22 C ALA A 2 25.995 -3.342 2.129 1.00 0.00 C ATOM 23 O ALA A 2 26.266 -2.165 2.367 1.00 0.00 O ATOM 24 CB ALA A 2 27.103 -4.983 3.664 1.00 0.00 C ATOM 0 HA ALA A 2 25.394 -3.776 4.130 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.829 -4.209 3.915 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.951 -5.631 4.527 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.477 -5.574 2.828 1.00 0.00 H new ATOM 30 N TYR A 3 25.871 -3.824 0.887 1.00 0.00 N ATOM 31 CA TYR A 3 26.050 -2.974 -0.291 1.00 0.00 C ATOM 32 C TYR A 3 25.036 -1.829 -0.312 1.00 0.00 C ATOM 33 O TYR A 3 25.371 -0.707 -0.696 1.00 0.00 O ATOM 34 CB TYR A 3 25.933 -3.800 -1.576 1.00 0.00 C ATOM 35 CG TYR A 3 26.438 -3.076 -2.805 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.801 -2.911 -3.026 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.553 -2.553 -3.739 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.265 -2.245 -4.144 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.012 -1.887 -4.860 1.00 0.00 C ATOM 40 CZ TYR A 3 27.368 -1.736 -5.058 1.00 0.00 C ATOM 41 OH TYR A 3 27.827 -1.072 -6.172 1.00 0.00 O ATOM 0 H TYR A 3 25.648 -4.796 0.674 1.00 0.00 H new ATOM 0 HA TYR A 3 27.050 -2.543 -0.236 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.492 -4.728 -1.455 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.889 -4.075 -1.729 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.507 -3.309 -2.313 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.490 -2.668 -3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.327 -2.124 -4.301 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.311 -1.487 -5.578 1.00 0.00 H new ATOM 0 HH TYR A 3 27.066 -0.778 -6.714 1.00 0.00 H new ATOM 51 N ALA A 4 23.800 -2.115 0.109 1.00 0.00 N ATOM 52 CA ALA A 4 22.747 -1.100 0.146 1.00 0.00 C ATOM 53 C ALA A 4 23.169 0.085 1.014 1.00 0.00 C ATOM 54 O ALA A 4 23.028 1.241 0.611 1.00 0.00 O ATOM 55 CB ALA A 4 21.446 -1.701 0.662 1.00 0.00 C ATOM 0 H ALA A 4 23.506 -3.038 0.428 1.00 0.00 H new ATOM 0 HA ALA A 4 22.584 -0.739 -0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.673 -0.932 0.683 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.133 -2.512 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.599 -2.090 1.669 1.00 0.00 H new ATOM 61 N GLN A 5 23.704 -0.217 2.199 1.00 0.00 N ATOM 62 CA GLN A 5 24.168 0.818 3.123 1.00 0.00 C ATOM 63 C GLN A 5 25.460 1.461 2.616 1.00 0.00 C ATOM 64 O GLN A 5 25.699 2.648 2.843 1.00 0.00 O ATOM 65 CB GLN A 5 24.391 0.226 4.519 1.00 0.00 C ATOM 66 CG GLN A 5 23.172 0.321 5.423 1.00 0.00 C ATOM 67 CD GLN A 5 23.479 0.987 6.752 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.627 0.317 7.775 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.576 2.313 6.745 1.00 0.00 N ATOM 0 H GLN A 5 23.826 -1.170 2.541 1.00 0.00 H new ATOM 0 HA GLN A 5 23.399 1.588 3.183 1.00 0.00 H new ATOM 0 HB2 GLN A 5 24.678 -0.821 4.419 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.226 0.741 4.994 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.389 0.882 4.913 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.781 -0.680 5.605 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.446 2.829 5.875 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.780 2.814 7.610 1.00 0.00 H new ATOM 78 N TRP A 6 26.284 0.667 1.924 1.00 0.00 N ATOM 79 CA TRP A 6 27.550 1.151 1.375 1.00 0.00 C ATOM 80 C TRP A 6 27.315 2.326 0.423 1.00 0.00 C ATOM 81 O TRP A 6 27.978 3.361 0.529 1.00 0.00 O ATOM 82 CB TRP A 6 28.279 0.016 0.646 1.00 0.00 C ATOM 83 CG TRP A 6 29.640 0.399 0.147 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.752 0.636 0.901 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.030 0.592 -1.217 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.808 0.970 0.089 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.390 0.949 -1.214 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.362 0.499 -2.439 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.093 1.214 -2.387 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.061 0.761 -3.602 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.416 1.114 -3.565 1.00 0.00 C ATOM 0 H TRP A 6 26.094 -0.316 1.732 1.00 0.00 H new ATOM 0 HA TRP A 6 28.172 1.498 2.200 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.375 -0.835 1.320 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.671 -0.312 -0.197 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.795 0.571 1.978 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.751 1.197 0.406 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.317 0.227 -2.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.137 1.489 -2.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.555 0.693 -4.554 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.936 1.311 -4.491 1.00 0.00 H new ATOM 102 N LEU A 7 26.360 2.164 -0.496 1.00 0.00 N ATOM 103 CA LEU A 7 26.026 3.217 -1.456 1.00 0.00 C ATOM 104 C LEU A 7 25.444 4.434 -0.738 1.00 0.00 C ATOM 105 O LEU A 7 25.747 5.576 -1.091 1.00 0.00 O ATOM 106 CB LEU A 7 25.023 2.701 -2.494 1.00 0.00 C ATOM 107 CG LEU A 7 25.560 1.648 -3.471 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.429 1.087 -4.319 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.654 2.231 -4.359 1.00 0.00 C ATOM 0 H LEU A 7 25.805 1.314 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 7 26.943 3.512 -1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.168 2.278 -1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.655 3.550 -3.070 1.00 0.00 H new ATOM 0 HG LEU A 7 25.996 0.837 -2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.826 0.341 -5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.684 0.624 -3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.965 1.894 -4.886 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.016 1.463 -5.042 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.251 3.065 -4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.478 2.582 -3.738 1.00 0.00 H new ATOM 121 N ALA A 8 24.610 4.180 0.276 1.00 0.00 N ATOM 122 CA ALA A 8 23.985 5.247 1.056 1.00 0.00 C ATOM 123 C ALA A 8 25.018 6.057 1.845 1.00 0.00 C ATOM 124 O ALA A 8 24.772 7.215 2.187 1.00 0.00 O ATOM 125 CB ALA A 8 22.938 4.669 1.995 1.00 0.00 C ATOM 0 H ALA A 8 24.353 3.239 0.575 1.00 0.00 H new ATOM 0 HA ALA A 8 23.501 5.927 0.355 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.481 5.474 2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.171 4.157 1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.411 3.961 2.675 1.00 0.00 H new ATOM 131 N ASP A 9 26.172 5.444 2.132 1.00 0.00 N ATOM 132 CA ASP A 9 27.237 6.114 2.881 1.00 0.00 C ATOM 133 C ASP A 9 28.186 6.892 1.957 1.00 0.00 C ATOM 134 O ASP A 9 29.291 7.258 2.365 1.00 0.00 O ATOM 135 CB ASP A 9 28.025 5.086 3.703 1.00 0.00 C ATOM 136 CG ASP A 9 28.603 5.678 4.975 1.00 0.00 C ATOM 137 OD1 ASP A 9 27.837 5.874 5.941 1.00 0.00 O ATOM 138 OD2 ASP A 9 29.824 5.945 5.002 1.00 0.00 O ATOM 0 H ASP A 9 26.390 4.486 1.857 1.00 0.00 H new ATOM 0 HA ASP A 9 26.768 6.835 3.551 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.371 4.252 3.959 1.00 0.00 H new ATOM 0 HB3 ASP A 9 28.834 4.682 3.094 1.00 0.00 H new ATOM 143 N GLY A 10 27.752 7.155 0.718 1.00 0.00 N ATOM 144 CA GLY A 10 28.578 7.895 -0.224 1.00 0.00 C ATOM 145 C GLY A 10 29.404 7.007 -1.145 1.00 0.00 C ATOM 146 O GLY A 10 30.190 7.515 -1.945 1.00 0.00 O ATOM 0 H GLY A 10 26.844 6.867 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.937 8.535 -0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.249 8.550 0.332 1.00 0.00 H new ATOM 150 N GLY A 11 29.231 5.683 -1.041 1.00 0.00 N ATOM 151 CA GLY A 11 29.978 4.763 -1.885 1.00 0.00 C ATOM 152 C GLY A 11 31.485 4.944 -1.759 1.00 0.00 C ATOM 153 O GLY A 11 31.992 5.114 -0.649 1.00 0.00 O ATOM 0 H GLY A 11 28.587 5.237 -0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.716 3.739 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.684 4.909 -2.924 1.00 0.00 H new ATOM 157 N PRO A 12 32.234 4.913 -2.885 1.00 0.00 N ATOM 158 CA PRO A 12 33.699 5.080 -2.878 1.00 0.00 C ATOM 159 C PRO A 12 34.162 6.311 -2.093 1.00 0.00 C ATOM 160 O PRO A 12 35.251 6.310 -1.518 1.00 0.00 O ATOM 161 CB PRO A 12 34.043 5.251 -4.362 1.00 0.00 C ATOM 162 CG PRO A 12 32.954 4.548 -5.090 1.00 0.00 C ATOM 163 CD PRO A 12 31.713 4.708 -4.254 1.00 0.00 C ATOM 0 HA PRO A 12 34.190 4.236 -2.394 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.087 6.304 -4.639 1.00 0.00 H new ATOM 0 HB3 PRO A 12 35.017 4.819 -4.594 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.811 4.975 -6.083 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.196 3.494 -5.228 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.114 5.556 -4.585 1.00 0.00 H new ATOM 0 HD3 PRO A 12 31.075 3.826 -4.311 1.00 0.00 H new ATOM 171 N SER A 13 33.333 7.362 -2.082 1.00 0.00 N ATOM 172 CA SER A 13 33.659 8.606 -1.378 1.00 0.00 C ATOM 173 C SER A 13 34.050 8.350 0.080 1.00 0.00 C ATOM 174 O SER A 13 35.012 8.937 0.579 1.00 0.00 O ATOM 175 CB SER A 13 32.472 9.574 -1.432 1.00 0.00 C ATOM 176 OG SER A 13 32.854 10.873 -1.016 1.00 0.00 O ATOM 0 H SER A 13 32.429 7.374 -2.555 1.00 0.00 H new ATOM 0 HA SER A 13 34.517 9.050 -1.883 1.00 0.00 H new ATOM 0 HB2 SER A 13 32.078 9.615 -2.448 1.00 0.00 H new ATOM 0 HB3 SER A 13 31.669 9.206 -0.793 1.00 0.00 H new ATOM 0 HG SER A 13 32.080 11.472 -1.061 1.00 0.00 H new ATOM 182 N SER A 14 33.299 7.478 0.759 1.00 0.00 N ATOM 183 CA SER A 14 33.564 7.150 2.159 1.00 0.00 C ATOM 184 C SER A 14 34.964 6.562 2.356 1.00 0.00 C ATOM 185 O SER A 14 35.585 6.764 3.402 1.00 0.00 O ATOM 186 CB SER A 14 32.511 6.167 2.674 1.00 0.00 C ATOM 187 OG SER A 14 32.596 4.921 2.004 1.00 0.00 O ATOM 0 H SER A 14 32.500 6.986 0.358 1.00 0.00 H new ATOM 0 HA SER A 14 33.512 8.078 2.728 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.645 6.016 3.745 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.516 6.590 2.534 1.00 0.00 H new ATOM 0 HG SER A 14 32.385 5.045 1.055 1.00 0.00 H new ATOM 193 N GLY A 15 35.451 5.827 1.355 1.00 0.00 N ATOM 194 CA GLY A 15 36.766 5.213 1.446 1.00 0.00 C ATOM 195 C GLY A 15 36.706 3.790 1.980 1.00 0.00 C ATOM 196 O GLY A 15 37.672 3.301 2.568 1.00 0.00 O ATOM 0 H GLY A 15 34.956 5.646 0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.231 5.209 0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.401 5.815 2.096 1.00 0.00 H new ATOM 200 N ARG A 16 35.563 3.126 1.778 1.00 0.00 N ATOM 201 CA ARG A 16 35.370 1.754 2.243 1.00 0.00 C ATOM 202 C ARG A 16 35.172 0.811 1.052 1.00 0.00 C ATOM 203 O ARG A 16 34.543 1.190 0.062 1.00 0.00 O ATOM 204 CB ARG A 16 34.153 1.696 3.184 1.00 0.00 C ATOM 205 CG ARG A 16 33.821 0.306 3.708 1.00 0.00 C ATOM 206 CD ARG A 16 34.194 0.163 5.175 1.00 0.00 C ATOM 207 NE ARG A 16 33.312 0.950 6.041 1.00 0.00 N ATOM 208 CZ ARG A 16 33.724 1.655 7.101 1.00 0.00 C ATOM 209 NH1 ARG A 16 35.004 1.648 7.469 1.00 0.00 N ATOM 210 NH2 ARG A 16 32.846 2.364 7.802 1.00 0.00 N ATOM 0 H ARG A 16 34.757 3.521 1.294 1.00 0.00 H new ATOM 0 HA ARG A 16 36.257 1.432 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.335 2.356 4.032 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.284 2.088 2.656 1.00 0.00 H new ATOM 0 HG2 ARG A 16 32.756 0.112 3.581 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.353 -0.443 3.121 1.00 0.00 H new ATOM 0 HD2 ARG A 16 34.142 -0.887 5.462 1.00 0.00 H new ATOM 0 HD3 ARG A 16 35.226 0.483 5.320 1.00 0.00 H new ATOM 0 HE ARG A 16 32.316 0.961 5.821 1.00 0.00 H new ATOM 0 HH11 ARG A 16 35.684 1.101 6.941 1.00 0.00 H new ATOM 0 HH12 ARG A 16 35.305 2.190 8.279 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.863 2.369 7.531 1.00 0.00 H new ATOM 0 HH22 ARG A 16 33.155 2.903 8.611 1.00 0.00 H new ATOM 224 N PRO A 17 35.704 -0.433 1.115 1.00 0.00 N ATOM 225 CA PRO A 17 35.555 -1.392 0.015 1.00 0.00 C ATOM 226 C PRO A 17 34.122 -1.912 -0.104 1.00 0.00 C ATOM 227 O PRO A 17 33.481 -2.219 0.904 1.00 0.00 O ATOM 228 CB PRO A 17 36.517 -2.522 0.384 1.00 0.00 C ATOM 229 CG PRO A 17 36.659 -2.446 1.865 1.00 0.00 C ATOM 230 CD PRO A 17 36.480 -0.998 2.241 1.00 0.00 C ATOM 0 HA PRO A 17 35.774 -0.941 -0.953 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.124 -3.491 0.075 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.480 -2.397 -0.111 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.913 -3.069 2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.637 -2.810 2.180 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.947 -0.893 3.186 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.439 -0.494 2.358 1.00 0.00 H new ATOM 238 N PRO A 18 33.593 -2.007 -1.341 1.00 0.00 N ATOM 239 CA PRO A 18 32.224 -2.482 -1.588 1.00 0.00 C ATOM 240 C PRO A 18 32.037 -3.954 -1.213 1.00 0.00 C ATOM 241 O PRO A 18 32.678 -4.834 -1.792 1.00 0.00 O ATOM 242 CB PRO A 18 32.040 -2.289 -3.103 1.00 0.00 C ATOM 243 CG PRO A 18 33.423 -2.269 -3.657 1.00 0.00 C ATOM 244 CD PRO A 18 34.286 -1.650 -2.594 1.00 0.00 C ATOM 0 HA PRO A 18 31.496 -1.940 -0.984 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.452 -3.099 -3.536 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.513 -1.360 -3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.762 -3.277 -3.897 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.465 -1.690 -4.580 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.301 -2.047 -2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.363 -0.570 -2.717 1.00 0.00 H new ATOM 252 N PRO A 19 31.151 -4.240 -0.234 1.00 0.00 N ATOM 253 CA PRO A 19 30.876 -5.612 0.217 1.00 0.00 C ATOM 254 C PRO A 19 30.531 -6.547 -0.943 1.00 0.00 C ATOM 255 O PRO A 19 29.707 -6.214 -1.795 1.00 0.00 O ATOM 256 CB PRO A 19 29.663 -5.447 1.143 1.00 0.00 C ATOM 257 CG PRO A 19 29.745 -4.042 1.629 1.00 0.00 C ATOM 258 CD PRO A 19 30.350 -3.246 0.506 1.00 0.00 C ATOM 0 HA PRO A 19 31.743 -6.061 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.730 -5.627 0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.698 -6.155 1.971 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.757 -3.661 1.888 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.358 -3.976 2.528 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.583 -2.799 -0.126 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.969 -2.431 0.881 1.00 0.00 H new