USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 1 LEU N :NH3+ -144:sc= 0.0415 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 4 GLN : amide:sc= -0.0624 X(o=-0.062,f=-0.24) USER MOD Single : A 5 GLN : amide:sc= -0.0209 X(o=-0.021,f=-0.021) USER MOD Single : A 10 GLN : amide:sc= -0.0233 X(o=-0.023,f=-0.48) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.854 4.238 -1.118 1.00 33.15 N ATOM 2 CA LEU A 1 1.282 2.845 -1.065 1.00 25.53 C ATOM 3 C LEU A 1 2.608 2.710 -0.322 1.00 11.51 C ATOM 4 O LEU A 1 3.182 3.701 0.128 1.00 1.10 O ATOM 5 CB LEU A 1 1.418 2.278 -2.479 1.00 52.01 C ATOM 6 CG LEU A 1 0.910 0.850 -2.682 1.00 0.03 C ATOM 7 CD1 LEU A 1 -0.466 0.860 -3.330 1.00 24.41 C ATOM 8 CD2 LEU A 1 1.893 0.049 -3.523 1.00 73.13 C ATOM 0 H1 LEU A 1 -0.182 4.286 -1.037 1.00 33.15 H new ATOM 0 H2 LEU A 1 1.288 4.765 -0.333 1.00 33.15 H new ATOM 0 H3 LEU A 1 1.150 4.658 -2.022 1.00 33.15 H new ATOM 0 HA LEU A 1 0.524 2.279 -0.524 1.00 25.53 H new ATOM 0 HB2 LEU A 1 0.882 2.934 -3.165 1.00 52.01 H new ATOM 0 HB3 LEU A 1 2.470 2.312 -2.763 1.00 52.01 H new ATOM 0 HG LEU A 1 0.825 0.372 -1.706 1.00 0.03 H new ATOM 0 HD11 LEU A 1 -0.811 -0.165 -3.467 1.00 24.41 H new ATOM 0 HD12 LEU A 1 -1.166 1.396 -2.689 1.00 24.41 H new ATOM 0 HD13 LEU A 1 -0.408 1.356 -4.299 1.00 24.41 H new ATOM 0 HD21 LEU A 1 1.515 -0.965 -3.657 1.00 73.13 H new ATOM 0 HD22 LEU A 1 2.010 0.524 -4.497 1.00 73.13 H new ATOM 0 HD23 LEU A 1 2.858 0.013 -3.018 1.00 73.13 H new ATOM 20 N GLY A 2 3.090 1.477 -0.199 1.00 52.21 N ATOM 21 CA GLY A 2 4.345 1.236 0.488 1.00 42.31 C ATOM 22 C GLY A 2 5.526 1.862 -0.227 1.00 5.12 C ATOM 23 O GLY A 2 6.153 2.787 0.290 1.00 53.12 O ATOM 0 H GLY A 2 2.633 0.641 -0.563 1.00 52.21 H new ATOM 0 HA2 GLY A 2 4.284 1.635 1.501 1.00 42.31 H new ATOM 0 HA3 GLY A 2 4.506 0.162 0.578 1.00 42.31 H new ATOM 27 N GLN A 3 5.832 1.356 -1.417 1.00 22.41 N ATOM 28 CA GLN A 3 6.948 1.870 -2.202 1.00 2.13 C ATOM 29 C GLN A 3 8.262 1.724 -1.441 1.00 31.01 C ATOM 30 O GLN A 3 8.691 2.643 -0.743 1.00 74.33 O ATOM 31 CB GLN A 3 6.713 3.338 -2.560 1.00 1.50 C ATOM 32 CG GLN A 3 5.985 3.534 -3.880 1.00 61.31 C ATOM 33 CD GLN A 3 6.916 3.938 -5.006 1.00 23.20 C ATOM 34 OE1 GLN A 3 7.545 4.995 -4.958 1.00 2.34 O ATOM 35 NE2 GLN A 3 7.010 3.096 -6.028 1.00 72.44 N ATOM 0 H GLN A 3 5.323 0.591 -1.859 1.00 22.41 H new ATOM 0 HA GLN A 3 7.014 1.285 -3.120 1.00 2.13 H new ATOM 0 HB2 GLN A 3 6.137 3.810 -1.764 1.00 1.50 H new ATOM 0 HB3 GLN A 3 7.674 3.851 -2.605 1.00 1.50 H new ATOM 0 HG2 GLN A 3 5.475 2.609 -4.150 1.00 61.31 H new ATOM 0 HG3 GLN A 3 5.217 4.298 -3.757 1.00 61.31 H new ATOM 0 HE21 GLN A 3 6.470 2.230 -6.027 1.00 72.44 H new ATOM 0 HE22 GLN A 3 7.622 3.315 -6.814 1.00 72.44 H new ATOM 44 N GLN A 4 8.895 0.564 -1.580 1.00 71.33 N ATOM 45 CA GLN A 4 10.159 0.298 -0.905 1.00 24.14 C ATOM 46 C GLN A 4 11.033 -0.637 -1.734 1.00 24.45 C ATOM 47 O GLN A 4 10.892 -1.858 -1.663 1.00 50.15 O ATOM 48 CB GLN A 4 9.906 -0.311 0.476 1.00 62.14 C ATOM 49 CG GLN A 4 10.899 0.145 1.533 1.00 34.31 C ATOM 50 CD GLN A 4 10.223 0.579 2.819 1.00 61.40 C ATOM 51 OE1 GLN A 4 9.235 1.313 2.798 1.00 42.35 O ATOM 52 NE2 GLN A 4 10.753 0.125 3.949 1.00 44.22 N ATOM 0 H GLN A 4 8.553 -0.207 -2.154 1.00 71.33 H new ATOM 0 HA GLN A 4 10.684 1.246 -0.786 1.00 24.14 H new ATOM 0 HB2 GLN A 4 8.898 -0.051 0.800 1.00 62.14 H new ATOM 0 HB3 GLN A 4 9.945 -1.397 0.398 1.00 62.14 H new ATOM 0 HG2 GLN A 4 11.594 -0.667 1.748 1.00 34.31 H new ATOM 0 HG3 GLN A 4 11.489 0.973 1.139 1.00 34.31 H new ATOM 0 HE21 GLN A 4 11.573 -0.481 3.920 1.00 44.22 H new ATOM 0 HE22 GLN A 4 10.340 0.383 4.845 1.00 44.22 H new ATOM 61 N GLN A 5 11.936 -0.056 -2.517 1.00 72.35 N ATOM 62 CA GLN A 5 12.832 -0.839 -3.361 1.00 12.14 C ATOM 63 C GLN A 5 14.179 -1.047 -2.677 1.00 20.32 C ATOM 64 O GLN A 5 14.551 -0.326 -1.751 1.00 42.54 O ATOM 65 CB GLN A 5 13.033 -0.145 -4.709 1.00 72.41 C ATOM 66 CG GLN A 5 12.132 -0.683 -5.810 1.00 2.43 C ATOM 67 CD GLN A 5 12.875 -0.911 -7.111 1.00 74.45 C ATOM 68 OE1 GLN A 5 13.502 0.001 -7.650 1.00 70.14 O ATOM 69 NE2 GLN A 5 12.807 -2.134 -7.625 1.00 23.34 N ATOM 0 H GLN A 5 12.067 0.953 -2.585 1.00 72.35 H new ATOM 0 HA GLN A 5 12.375 -1.814 -3.527 1.00 12.14 H new ATOM 0 HB2 GLN A 5 12.849 0.923 -4.590 1.00 72.41 H new ATOM 0 HB3 GLN A 5 14.073 -0.257 -5.015 1.00 72.41 H new ATOM 0 HG2 GLN A 5 11.684 -1.621 -5.482 1.00 2.43 H new ATOM 0 HG3 GLN A 5 11.315 0.018 -5.981 1.00 2.43 H new ATOM 0 HE21 GLN A 5 12.276 -2.860 -7.145 1.00 23.34 H new ATOM 0 HE22 GLN A 5 13.286 -2.347 -8.500 1.00 23.34 H new ATOM 78 N PRO A 6 14.929 -2.058 -3.141 1.00 52.11 N ATOM 79 CA PRO A 6 16.247 -2.385 -2.589 1.00 14.44 C ATOM 80 C PRO A 6 17.293 -1.326 -2.920 1.00 60.35 C ATOM 81 O PRO A 6 17.164 -0.600 -3.906 1.00 24.42 O ATOM 82 CB PRO A 6 16.596 -3.712 -3.265 1.00 73.54 C ATOM 83 CG PRO A 6 15.820 -3.705 -4.537 1.00 53.01 C ATOM 84 CD PRO A 6 14.548 -2.959 -4.242 1.00 31.03 C ATOM 0 HA PRO A 6 16.231 -2.438 -1.500 1.00 14.44 H new ATOM 0 HB2 PRO A 6 17.667 -3.790 -3.455 1.00 73.54 H new ATOM 0 HB3 PRO A 6 16.321 -4.560 -2.638 1.00 73.54 H new ATOM 0 HG2 PRO A 6 16.382 -3.218 -5.334 1.00 53.01 H new ATOM 0 HG3 PRO A 6 15.608 -4.721 -4.871 1.00 53.01 H new ATOM 0 HD2 PRO A 6 14.196 -2.404 -5.112 1.00 31.03 H new ATOM 0 HD3 PRO A 6 13.745 -3.635 -3.949 1.00 31.03 H new ATOM 92 N ALA A 7 18.329 -1.245 -2.092 1.00 12.42 N ATOM 93 CA ALA A 7 19.399 -0.277 -2.299 1.00 54.53 C ATOM 94 C ALA A 7 20.705 -0.972 -2.664 1.00 65.34 C ATOM 95 O ALA A 7 20.892 -2.164 -2.419 1.00 74.42 O ATOM 96 CB ALA A 7 19.584 0.580 -1.055 1.00 60.14 C ATOM 0 H ALA A 7 18.450 -1.838 -1.271 1.00 12.42 H new ATOM 0 HA ALA A 7 19.116 0.367 -3.131 1.00 54.53 H new ATOM 0 HB1 ALA A 7 20.386 1.298 -1.224 1.00 60.14 H new ATOM 0 HB2 ALA A 7 18.658 1.114 -0.840 1.00 60.14 H new ATOM 0 HB3 ALA A 7 19.840 -0.058 -0.209 1.00 60.14 H new ATOM 102 N PRO A 8 21.633 -0.213 -3.265 1.00 44.23 N ATOM 103 CA PRO A 8 22.939 -0.736 -3.677 1.00 63.13 C ATOM 104 C PRO A 8 23.835 -1.061 -2.487 1.00 22.20 C ATOM 105 O PRO A 8 23.556 -0.685 -1.348 1.00 61.33 O ATOM 106 CB PRO A 8 23.537 0.408 -4.499 1.00 52.54 C ATOM 107 CG PRO A 8 22.869 1.635 -3.982 1.00 54.43 C ATOM 108 CD PRO A 8 21.479 1.216 -3.588 1.00 64.45 C ATOM 0 HA PRO A 8 22.847 -1.672 -4.228 1.00 63.13 H new ATOM 0 HB2 PRO A 8 24.618 0.463 -4.373 1.00 52.54 H new ATOM 0 HB3 PRO A 8 23.347 0.272 -5.564 1.00 52.54 H new ATOM 0 HG2 PRO A 8 23.410 2.043 -3.128 1.00 54.43 H new ATOM 0 HG3 PRO A 8 22.840 2.414 -4.744 1.00 54.43 H new ATOM 0 HD2 PRO A 8 21.115 1.785 -2.732 1.00 64.45 H new ATOM 0 HD3 PRO A 8 20.767 1.370 -4.399 1.00 64.45 H new ATOM 116 N PRO A 9 24.938 -1.776 -2.753 1.00 63.24 N ATOM 117 CA PRO A 9 25.898 -2.167 -1.717 1.00 2.44 C ATOM 118 C PRO A 9 26.682 -0.976 -1.174 1.00 60.34 C ATOM 119 O PRO A 9 27.526 -0.410 -1.868 1.00 61.23 O ATOM 120 CB PRO A 9 26.833 -3.135 -2.445 1.00 61.23 C ATOM 121 CG PRO A 9 26.742 -2.743 -3.880 1.00 11.25 C ATOM 122 CD PRO A 9 25.334 -2.258 -4.088 1.00 32.15 C ATOM 0 HA PRO A 9 25.404 -2.603 -0.848 1.00 2.44 H new ATOM 0 HB2 PRO A 9 27.855 -3.051 -2.076 1.00 61.23 H new ATOM 0 HB3 PRO A 9 26.525 -4.170 -2.297 1.00 61.23 H new ATOM 0 HG2 PRO A 9 27.463 -1.961 -4.117 1.00 11.25 H new ATOM 0 HG3 PRO A 9 26.963 -3.589 -4.531 1.00 11.25 H new ATOM 0 HD2 PRO A 9 25.289 -1.463 -4.832 1.00 32.15 H new ATOM 0 HD3 PRO A 9 24.681 -3.058 -4.436 1.00 32.15 H new ATOM 130 N GLN A 10 26.397 -0.603 0.069 1.00 41.21 N ATOM 131 CA GLN A 10 27.076 0.521 0.703 1.00 22.00 C ATOM 132 C GLN A 10 27.923 0.051 1.881 1.00 64.32 C ATOM 133 O GLN A 10 27.418 -0.585 2.805 1.00 21.52 O ATOM 134 CB GLN A 10 26.057 1.560 1.175 1.00 61.40 C ATOM 135 CG GLN A 10 26.090 2.851 0.374 1.00 11.55 C ATOM 136 CD GLN A 10 26.022 4.085 1.254 1.00 72.44 C ATOM 137 OE1 GLN A 10 26.760 4.205 2.232 1.00 41.33 O ATOM 138 NE2 GLN A 10 25.133 5.009 0.909 1.00 2.22 N ATOM 0 H GLN A 10 25.701 -1.062 0.657 1.00 41.21 H new ATOM 0 HA GLN A 10 27.735 0.978 -0.035 1.00 22.00 H new ATOM 0 HB2 GLN A 10 25.057 1.130 1.114 1.00 61.40 H new ATOM 0 HB3 GLN A 10 26.243 1.788 2.225 1.00 61.40 H new ATOM 0 HG2 GLN A 10 27.003 2.883 -0.220 1.00 11.55 H new ATOM 0 HG3 GLN A 10 25.254 2.862 -0.326 1.00 11.55 H new ATOM 0 HE21 GLN A 10 24.542 4.867 0.090 1.00 2.22 H new ATOM 0 HE22 GLN A 10 25.041 5.861 1.463 1.00 2.22 H new ATOM 147 N GLN A 11 29.213 0.368 1.840 1.00 44.14 N ATOM 148 CA GLN A 11 30.130 -0.023 2.904 1.00 63.54 C ATOM 149 C GLN A 11 30.856 1.192 3.472 1.00 74.22 C ATOM 150 O GLN A 11 32.051 1.391 3.252 1.00 33.44 O ATOM 151 CB GLN A 11 31.146 -1.041 2.381 1.00 4.43 C ATOM 152 CG GLN A 11 32.053 -1.605 3.463 1.00 45.21 C ATOM 153 CD GLN A 11 31.956 -3.113 3.578 1.00 34.15 C ATOM 154 OE1 GLN A 11 30.874 -3.662 3.790 1.00 31.20 O ATOM 155 NE2 GLN A 11 33.088 -3.793 3.440 1.00 40.53 N ATOM 0 H GLN A 11 29.647 0.894 1.082 1.00 44.14 H new ATOM 0 HA GLN A 11 29.546 -0.480 3.703 1.00 63.54 H new ATOM 0 HB2 GLN A 11 30.612 -1.862 1.902 1.00 4.43 H new ATOM 0 HB3 GLN A 11 31.759 -0.569 1.614 1.00 4.43 H new ATOM 0 HG2 GLN A 11 33.085 -1.326 3.249 1.00 45.21 H new ATOM 0 HG3 GLN A 11 31.794 -1.154 4.421 1.00 45.21 H new ATOM 0 HE21 GLN A 11 33.962 -3.298 3.265 1.00 40.53 H new ATOM 0 HE22 GLN A 11 33.083 -4.811 3.509 1.00 40.53 H new ATOM 164 N PRO A 12 30.118 2.026 4.220 1.00 72.24 N ATOM 165 CA PRO A 12 30.670 3.236 4.835 1.00 43.22 C ATOM 166 C PRO A 12 31.639 2.919 5.969 1.00 42.41 C ATOM 167 O PRO A 12 31.437 1.968 6.724 1.00 71.24 O ATOM 168 CB PRO A 12 29.432 3.957 5.375 1.00 63.53 C ATOM 169 CG PRO A 12 28.430 2.876 5.592 1.00 21.03 C ATOM 170 CD PRO A 12 28.687 1.851 4.522 1.00 3.05 C ATOM 0 HA PRO A 12 31.248 3.827 4.124 1.00 43.22 H new ATOM 0 HB2 PRO A 12 29.654 4.484 6.303 1.00 63.53 H new ATOM 0 HB3 PRO A 12 29.066 4.700 4.667 1.00 63.53 H new ATOM 0 HG2 PRO A 12 28.537 2.439 6.585 1.00 21.03 H new ATOM 0 HG3 PRO A 12 27.414 3.266 5.523 1.00 21.03 H new ATOM 0 HD2 PRO A 12 28.470 0.842 4.872 1.00 3.05 H new ATOM 0 HD3 PRO A 12 28.066 2.024 3.643 1.00 3.05 H new ATOM 178 N TYR A 13 32.691 3.722 6.084 1.00 40.54 N ATOM 179 CA TYR A 13 33.692 3.526 7.125 1.00 5.20 C ATOM 180 C TYR A 13 33.840 4.780 7.982 1.00 64.12 C ATOM 181 O TYR A 13 33.535 5.886 7.539 1.00 61.33 O ATOM 182 CB TYR A 13 35.040 3.158 6.503 1.00 44.33 C ATOM 183 CG TYR A 13 35.467 4.087 5.388 1.00 14.03 C ATOM 184 CD1 TYR A 13 35.540 3.640 4.075 1.00 73.23 C ATOM 185 CD2 TYR A 13 35.797 5.411 5.649 1.00 51.23 C ATOM 186 CE1 TYR A 13 35.929 4.484 3.053 1.00 2.42 C ATOM 187 CE2 TYR A 13 36.186 6.263 4.633 1.00 11.23 C ATOM 188 CZ TYR A 13 36.251 5.795 3.337 1.00 13.25 C ATOM 189 OH TYR A 13 36.639 6.640 2.323 1.00 2.55 O ATOM 0 H TYR A 13 32.872 4.515 5.469 1.00 40.54 H new ATOM 0 HA TYR A 13 33.359 2.708 7.764 1.00 5.20 H new ATOM 0 HB2 TYR A 13 35.803 3.163 7.281 1.00 44.33 H new ATOM 0 HB3 TYR A 13 34.986 2.140 6.116 1.00 44.33 H new ATOM 0 HD1 TYR A 13 35.288 2.614 3.849 1.00 73.23 H new ATOM 0 HD2 TYR A 13 35.749 5.780 6.663 1.00 51.23 H new ATOM 0 HE1 TYR A 13 35.981 4.120 2.038 1.00 2.42 H new ATOM 0 HE2 TYR A 13 36.438 7.290 4.852 1.00 11.23 H new ATOM 0 HH TYR A 13 36.829 7.528 2.692 1.00 2.55 H new TER 199 TYR A 13