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+ -135:sc= 0.0585 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0.0376 X(o=0.038,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.515 K(o=-0.51,f=-1.2) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.899 2.590 -1.192 1.00 44.34 N ATOM 2 CA LEU A 1 3.324 2.651 -0.884 1.00 50.31 C ATOM 3 C LEU A 1 3.999 3.784 -1.651 1.00 62.31 C ATOM 4 O LEU A 1 3.392 4.406 -2.521 1.00 51.41 O ATOM 5 CB LEU A 1 3.996 1.319 -1.222 1.00 4.43 C ATOM 6 CG LEU A 1 5.096 0.861 -0.263 1.00 62.14 C ATOM 7 CD1 LEU A 1 4.540 -0.120 0.757 1.00 63.31 C ATOM 8 CD2 LEU A 1 6.249 0.235 -1.035 1.00 31.11 C ATOM 0 H1 LEU A 1 1.358 2.469 -0.312 1.00 44.34 H new ATOM 0 H2 LEU A 1 1.607 3.472 -1.659 1.00 44.34 H new ATOM 0 H3 LEU A 1 1.715 1.785 -1.825 1.00 44.34 H new ATOM 0 HA LEU A 1 3.432 2.845 0.183 1.00 50.31 H new ATOM 0 HB2 LEU A 1 3.228 0.546 -1.258 1.00 4.43 H new ATOM 0 HB3 LEU A 1 4.421 1.393 -2.223 1.00 4.43 H new ATOM 0 HG LEU A 1 5.473 1.733 0.271 1.00 62.14 H new ATOM 0 HD11 LEU A 1 5.337 -0.435 1.431 1.00 63.31 H new ATOM 0 HD12 LEU A 1 3.748 0.362 1.331 1.00 63.31 H new ATOM 0 HD13 LEU A 1 4.136 -0.991 0.241 1.00 63.31 H new ATOM 0 HD21 LEU A 1 7.023 -0.085 -0.337 1.00 31.11 H new ATOM 0 HD22 LEU A 1 5.886 -0.627 -1.595 1.00 31.11 H new ATOM 0 HD23 LEU A 1 6.665 0.968 -1.726 1.00 31.11 H new ATOM 20 N GLY A 2 5.261 4.044 -1.323 1.00 64.33 N ATOM 21 CA GLY A 2 5.999 5.099 -1.992 1.00 41.31 C ATOM 22 C GLY A 2 6.885 4.573 -3.104 1.00 73.10 C ATOM 23 O GLY A 2 6.393 4.164 -4.156 1.00 4.23 O ATOM 0 H GLY A 2 5.785 3.543 -0.606 1.00 64.33 H new ATOM 0 HA2 GLY A 2 5.297 5.824 -2.404 1.00 41.31 H new ATOM 0 HA3 GLY A 2 6.612 5.628 -1.262 1.00 41.31 H new ATOM 27 N GLN A 3 8.193 4.585 -2.872 1.00 23.52 N ATOM 28 CA GLN A 3 9.149 4.107 -3.864 1.00 70.31 C ATOM 29 C GLN A 3 10.281 3.330 -3.200 1.00 3.54 C ATOM 30 O GLN A 3 11.454 3.547 -3.501 1.00 45.24 O ATOM 31 CB GLN A 3 9.719 5.281 -4.661 1.00 50.21 C ATOM 32 CG GLN A 3 10.374 6.344 -3.794 1.00 0.10 C ATOM 33 CD GLN A 3 11.625 6.923 -4.425 1.00 61.31 C ATOM 34 OE1 GLN A 3 11.573 7.943 -5.113 1.00 33.22 O ATOM 35 NE2 GLN A 3 12.760 6.273 -4.194 1.00 72.21 N ATOM 0 H GLN A 3 8.615 4.920 -2.006 1.00 23.52 H new ATOM 0 HA GLN A 3 8.623 3.437 -4.544 1.00 70.31 H new ATOM 0 HB2 GLN A 3 10.452 4.903 -5.374 1.00 50.21 H new ATOM 0 HB3 GLN A 3 8.917 5.740 -5.240 1.00 50.21 H new ATOM 0 HG2 GLN A 3 9.660 7.147 -3.609 1.00 0.10 H new ATOM 0 HG3 GLN A 3 10.627 5.912 -2.825 1.00 0.10 H new ATOM 0 HE21 GLN A 3 12.758 5.431 -3.618 1.00 72.21 H new ATOM 0 HE22 GLN A 3 13.634 6.615 -4.593 1.00 72.21 H new ATOM 44 N GLN A 4 9.921 2.427 -2.294 1.00 71.43 N ATOM 45 CA GLN A 4 10.908 1.619 -1.587 1.00 13.43 C ATOM 46 C GLN A 4 11.072 0.256 -2.250 1.00 44.01 C ATOM 47 O GLN A 4 10.207 -0.185 -3.006 1.00 1.21 O ATOM 48 CB GLN A 4 10.498 1.442 -0.124 1.00 31.33 C ATOM 49 CG GLN A 4 11.667 1.159 0.806 1.00 63.04 C ATOM 50 CD GLN A 4 12.699 2.270 0.800 1.00 13.04 C ATOM 51 OE1 GLN A 4 13.597 2.295 -0.041 1.00 51.05 O ATOM 52 NE2 GLN A 4 12.575 3.197 1.743 1.00 40.31 N ATOM 0 H GLN A 4 8.954 2.236 -2.032 1.00 71.43 H new ATOM 0 HA GLN A 4 11.865 2.140 -1.629 1.00 13.43 H new ATOM 0 HB2 GLN A 4 9.987 2.344 0.213 1.00 31.33 H new ATOM 0 HB3 GLN A 4 9.781 0.624 -0.053 1.00 31.33 H new ATOM 0 HG2 GLN A 4 11.294 1.020 1.821 1.00 63.04 H new ATOM 0 HG3 GLN A 4 12.143 0.224 0.511 1.00 63.04 H new ATOM 0 HE21 GLN A 4 11.815 3.137 2.420 1.00 40.31 H new ATOM 0 HE22 GLN A 4 13.240 3.969 1.790 1.00 40.31 H new ATOM 61 N GLN A 5 12.189 -0.406 -1.962 1.00 55.31 N ATOM 62 CA GLN A 5 12.466 -1.719 -2.532 1.00 43.43 C ATOM 63 C GLN A 5 13.746 -2.307 -1.946 1.00 74.03 C ATOM 64 O GLN A 5 14.612 -1.593 -1.443 1.00 5.54 O ATOM 65 CB GLN A 5 12.586 -1.622 -4.054 1.00 73.22 C ATOM 66 CG GLN A 5 13.362 -0.404 -4.528 1.00 11.24 C ATOM 67 CD GLN A 5 13.517 -0.360 -6.035 1.00 24.31 C ATOM 68 OE1 GLN A 5 14.624 -0.483 -6.560 1.00 43.32 O ATOM 69 NE2 GLN A 5 12.406 -0.186 -6.740 1.00 51.52 N ATOM 0 H GLN A 5 12.915 -0.055 -1.338 1.00 55.31 H new ATOM 0 HA GLN A 5 11.636 -2.379 -2.281 1.00 43.43 H new ATOM 0 HB2 GLN A 5 13.074 -2.522 -4.429 1.00 73.22 H new ATOM 0 HB3 GLN A 5 11.586 -1.597 -4.488 1.00 73.22 H new ATOM 0 HG2 GLN A 5 12.853 0.499 -4.193 1.00 11.24 H new ATOM 0 HG3 GLN A 5 14.349 -0.404 -4.065 1.00 11.24 H new ATOM 0 HE21 GLN A 5 11.510 -0.089 -6.263 1.00 51.52 H new ATOM 0 HE22 GLN A 5 12.449 -0.150 -7.758 1.00 51.52 H new ATOM 78 N PRO A 6 13.868 -3.641 -2.012 1.00 62.11 N ATOM 79 CA PRO A 6 15.039 -4.355 -1.493 1.00 75.00 C ATOM 80 C PRO A 6 16.290 -4.101 -2.327 1.00 14.31 C ATOM 81 O PRO A 6 16.383 -4.539 -3.473 1.00 54.00 O ATOM 82 CB PRO A 6 14.625 -5.826 -1.583 1.00 65.24 C ATOM 83 CG PRO A 6 13.605 -5.867 -2.668 1.00 64.24 C ATOM 84 CD PRO A 6 12.874 -4.555 -2.599 1.00 30.21 C ATOM 0 HA PRO A 6 15.300 -4.032 -0.485 1.00 75.00 H new ATOM 0 HB2 PRO A 6 15.478 -6.464 -1.817 1.00 65.24 H new ATOM 0 HB3 PRO A 6 14.212 -6.180 -0.638 1.00 65.24 H new ATOM 0 HG2 PRO A 6 14.076 -6.000 -3.642 1.00 64.24 H new ATOM 0 HG3 PRO A 6 12.920 -6.703 -2.528 1.00 64.24 H new ATOM 0 HD2 PRO A 6 12.554 -4.221 -3.586 1.00 30.21 H new ATOM 0 HD3 PRO A 6 11.979 -4.626 -1.981 1.00 30.21 H new ATOM 92 N ALA A 7 17.250 -3.390 -1.744 1.00 34.53 N ATOM 93 CA ALA A 7 18.496 -3.080 -2.433 1.00 22.45 C ATOM 94 C ALA A 7 19.690 -3.694 -1.710 1.00 23.34 C ATOM 95 O ALA A 7 19.621 -4.041 -0.530 1.00 64.34 O ATOM 96 CB ALA A 7 18.670 -1.574 -2.557 1.00 53.11 C ATOM 0 H ALA A 7 17.188 -3.018 -0.796 1.00 34.53 H new ATOM 0 HA ALA A 7 18.447 -3.513 -3.432 1.00 22.45 H new ATOM 0 HB1 ALA A 7 19.605 -1.357 -3.074 1.00 53.11 H new ATOM 0 HB2 ALA A 7 17.837 -1.157 -3.123 1.00 53.11 H new ATOM 0 HB3 ALA A 7 18.693 -1.127 -1.563 1.00 53.11 H new ATOM 102 N PRO A 8 20.812 -3.833 -2.431 1.00 63.33 N ATOM 103 CA PRO A 8 22.043 -4.406 -1.878 1.00 62.34 C ATOM 104 C PRO A 8 22.700 -3.489 -0.853 1.00 11.14 C ATOM 105 O PRO A 8 22.347 -2.317 -0.716 1.00 32.42 O ATOM 106 CB PRO A 8 22.943 -4.566 -3.106 1.00 51.04 C ATOM 107 CG PRO A 8 22.448 -3.547 -4.074 1.00 1.33 C ATOM 108 CD PRO A 8 20.966 -3.441 -3.842 1.00 60.43 C ATOM 0 HA PRO A 8 21.855 -5.338 -1.346 1.00 62.34 H new ATOM 0 HB2 PRO A 8 23.990 -4.397 -2.854 1.00 51.04 H new ATOM 0 HB3 PRO A 8 22.873 -5.572 -3.520 1.00 51.04 H new ATOM 0 HG2 PRO A 8 22.938 -2.586 -3.914 1.00 1.33 H new ATOM 0 HG3 PRO A 8 22.662 -3.847 -5.100 1.00 1.33 H new ATOM 0 HD2 PRO A 8 20.603 -2.429 -4.020 1.00 60.43 H new ATOM 0 HD3 PRO A 8 20.407 -4.101 -4.506 1.00 60.43 H new ATOM 116 N PRO A 9 23.679 -4.031 -0.114 1.00 20.35 N ATOM 117 CA PRO A 9 24.406 -3.278 0.912 1.00 4.13 C ATOM 118 C PRO A 9 25.316 -2.211 0.312 1.00 22.44 C ATOM 119 O PRO A 9 26.297 -2.527 -0.360 1.00 23.30 O ATOM 120 CB PRO A 9 25.236 -4.352 1.620 1.00 70.31 C ATOM 121 CG PRO A 9 25.408 -5.428 0.604 1.00 32.31 C ATOM 122 CD PRO A 9 24.152 -5.422 -0.223 1.00 11.52 C ATOM 0 HA PRO A 9 23.731 -2.736 1.575 1.00 4.13 H new ATOM 0 HB2 PRO A 9 26.198 -3.958 1.946 1.00 70.31 H new ATOM 0 HB3 PRO A 9 24.727 -4.724 2.509 1.00 70.31 H new ATOM 0 HG2 PRO A 9 26.285 -5.242 -0.017 1.00 32.31 H new ATOM 0 HG3 PRO A 9 25.556 -6.396 1.082 1.00 32.31 H new ATOM 0 HD2 PRO A 9 24.351 -5.699 -1.258 1.00 11.52 H new ATOM 0 HD3 PRO A 9 23.415 -6.128 0.160 1.00 11.52 H new ATOM 130 N GLN A 10 24.984 -0.949 0.561 1.00 50.31 N ATOM 131 CA GLN A 10 25.772 0.164 0.044 1.00 22.12 C ATOM 132 C GLN A 10 27.198 0.117 0.582 1.00 25.33 C ATOM 133 O GLN A 10 27.489 -0.611 1.531 1.00 4.02 O ATOM 134 CB GLN A 10 25.118 1.496 0.416 1.00 61.22 C ATOM 135 CG GLN A 10 24.069 1.958 -0.582 1.00 73.44 C ATOM 136 CD GLN A 10 23.697 3.417 -0.405 1.00 72.52 C ATOM 137 OE1 GLN A 10 24.004 4.027 0.619 1.00 14.40 O ATOM 138 NE2 GLN A 10 23.032 3.984 -1.405 1.00 21.11 N ATOM 0 H GLN A 10 24.175 -0.671 1.117 1.00 50.31 H new ATOM 0 HA GLN A 10 25.809 0.076 -1.042 1.00 22.12 H new ATOM 0 HB2 GLN A 10 24.656 1.403 1.399 1.00 61.22 H new ATOM 0 HB3 GLN A 10 25.891 2.260 0.498 1.00 61.22 H new ATOM 0 HG2 GLN A 10 24.443 1.803 -1.594 1.00 73.44 H new ATOM 0 HG3 GLN A 10 23.175 1.344 -0.474 1.00 73.44 H new ATOM 0 HE21 GLN A 10 22.799 3.440 -2.236 1.00 21.11 H new ATOM 0 HE22 GLN A 10 22.755 4.964 -1.342 1.00 21.11 H new ATOM 147 N GLN A 11 28.083 0.897 -0.031 1.00 30.25 N ATOM 148 CA GLN A 11 29.479 0.942 0.387 1.00 2.41 C ATOM 149 C GLN A 11 29.593 1.277 1.871 1.00 60.42 C ATOM 150 O GLN A 11 28.667 1.807 2.485 1.00 4.14 O ATOM 151 CB GLN A 11 30.248 1.974 -0.441 1.00 13.05 C ATOM 152 CG GLN A 11 31.012 1.370 -1.608 1.00 13.41 C ATOM 153 CD GLN A 11 31.585 2.423 -2.537 1.00 75.50 C ATOM 154 OE1 GLN A 11 30.889 3.354 -2.943 1.00 73.43 O ATOM 155 NE2 GLN A 11 32.860 2.280 -2.879 1.00 32.04 N ATOM 0 H GLN A 11 27.858 1.506 -0.818 1.00 30.25 H new ATOM 0 HA GLN A 11 29.913 -0.044 0.221 1.00 2.41 H new ATOM 0 HB2 GLN A 11 29.547 2.717 -0.822 1.00 13.05 H new ATOM 0 HB3 GLN A 11 30.948 2.499 0.208 1.00 13.05 H new ATOM 0 HG2 GLN A 11 31.822 0.749 -1.225 1.00 13.41 H new ATOM 0 HG3 GLN A 11 30.348 0.715 -2.172 1.00 13.41 H new ATOM 0 HE21 GLN A 11 33.399 1.493 -2.519 1.00 32.04 H new ATOM 0 HE22 GLN A 11 33.300 2.957 -3.502 1.00 32.04 H new ATOM 164 N PRO A 12 30.754 0.959 2.462 1.00 4.30 N ATOM 165 CA PRO A 12 31.017 1.217 3.881 1.00 12.10 C ATOM 166 C PRO A 12 31.156 2.705 4.184 1.00 45.13 C ATOM 167 O PRO A 12 31.025 3.545 3.293 1.00 73.32 O ATOM 168 CB PRO A 12 32.342 0.493 4.134 1.00 14.30 C ATOM 169 CG PRO A 12 33.007 0.445 2.802 1.00 3.01 C ATOM 170 CD PRO A 12 31.901 0.325 1.791 1.00 62.05 C ATOM 0 HA PRO A 12 30.200 0.873 4.516 1.00 12.10 H new ATOM 0 HB2 PRO A 12 32.952 1.027 4.862 1.00 14.30 H new ATOM 0 HB3 PRO A 12 32.176 -0.509 4.530 1.00 14.30 H new ATOM 0 HG2 PRO A 12 33.598 1.344 2.629 1.00 3.01 H new ATOM 0 HG3 PRO A 12 33.689 -0.403 2.737 1.00 3.01 H new ATOM 0 HD2 PRO A 12 32.152 0.832 0.859 1.00 62.05 H new ATOM 0 HD3 PRO A 12 31.696 -0.716 1.542 1.00 62.05 H new ATOM 178 N TYR A 13 31.424 3.025 5.445 1.00 62.22 N ATOM 179 CA TYR A 13 31.580 4.412 5.865 1.00 12.31 C ATOM 180 C TYR A 13 32.567 4.523 7.023 1.00 13.42 C ATOM 181 O TYR A 13 33.641 5.105 6.882 1.00 11.34 O ATOM 182 CB TYR A 13 30.227 4.998 6.275 1.00 64.21 C ATOM 183 CG TYR A 13 30.248 6.499 6.458 1.00 73.45 C ATOM 184 CD1 TYR A 13 30.830 7.073 7.581 1.00 51.53 C ATOM 185 CD2 TYR A 13 29.684 7.342 5.508 1.00 70.31 C ATOM 186 CE1 TYR A 13 30.850 8.444 7.752 1.00 2.13 C ATOM 187 CE2 TYR A 13 29.701 8.713 5.671 1.00 40.35 C ATOM 188 CZ TYR A 13 30.285 9.260 6.794 1.00 30.23 C ATOM 189 OH TYR A 13 30.303 10.626 6.961 1.00 73.44 O ATOM 0 H TYR A 13 31.538 2.342 6.194 1.00 62.22 H new ATOM 0 HA TYR A 13 31.973 4.979 5.021 1.00 12.31 H new ATOM 0 HB2 TYR A 13 29.486 4.743 5.518 1.00 64.21 H new ATOM 0 HB3 TYR A 13 29.905 4.531 7.206 1.00 64.21 H new ATOM 0 HD1 TYR A 13 31.274 6.437 8.333 1.00 51.53 H new ATOM 0 HD2 TYR A 13 29.225 6.918 4.627 1.00 70.31 H new ATOM 0 HE1 TYR A 13 31.306 8.875 8.631 1.00 2.13 H new ATOM 0 HE2 TYR A 13 29.259 9.354 4.922 1.00 40.35 H new ATOM 0 HH TYR A 13 29.865 11.055 6.196 1.00 73.44 H new TER 199 TYR A 13