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+ 176:sc= -0.93 (180deg=-1.03) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.728 4.046 3.838 1.00 71.11 N ATOM 2 CA LEU A 1 10.416 3.233 2.668 1.00 71.24 C ATOM 3 C LEU A 1 9.442 3.958 1.745 1.00 52.03 C ATOM 4 O LEU A 1 8.378 4.402 2.174 1.00 51.31 O ATOM 5 CB LEU A 1 9.824 1.890 3.098 1.00 21.44 C ATOM 6 CG LEU A 1 8.837 1.934 4.265 1.00 2.34 C ATOM 7 CD1 LEU A 1 7.737 0.903 4.074 1.00 74.54 C ATOM 8 CD2 LEU A 1 9.561 1.706 5.585 1.00 55.23 C ATOM 0 H1 LEU A 1 11.338 3.505 4.484 1.00 71.11 H new ATOM 0 H2 LEU A 1 11.221 4.911 3.538 1.00 71.11 H new ATOM 0 H3 LEU A 1 9.847 4.302 4.328 1.00 71.11 H new ATOM 0 HA LEU A 1 11.343 3.056 2.122 1.00 71.24 H new ATOM 0 HB2 LEU A 1 9.321 1.446 2.239 1.00 21.44 H new ATOM 0 HB3 LEU A 1 10.644 1.224 3.367 1.00 21.44 H new ATOM 0 HG LEU A 1 8.379 2.923 4.290 1.00 2.34 H new ATOM 0 HD11 LEU A 1 7.045 0.950 4.915 1.00 74.54 H new ATOM 0 HD12 LEU A 1 7.199 1.112 3.149 1.00 74.54 H new ATOM 0 HD13 LEU A 1 8.177 -0.093 4.021 1.00 74.54 H new ATOM 0 HD21 LEU A 1 8.843 1.741 6.404 1.00 55.23 H new ATOM 0 HD22 LEU A 1 10.047 0.731 5.570 1.00 55.23 H new ATOM 0 HD23 LEU A 1 10.312 2.483 5.727 1.00 55.23 H new ATOM 20 N GLY A 2 9.813 4.072 0.473 1.00 53.21 N ATOM 21 CA GLY A 2 8.960 4.742 -0.491 1.00 51.33 C ATOM 22 C GLY A 2 9.252 4.318 -1.917 1.00 13.01 C ATOM 23 O GLY A 2 9.860 5.067 -2.681 1.00 74.23 O ATOM 0 H GLY A 2 10.689 3.712 0.093 1.00 53.21 H new ATOM 0 HA2 GLY A 2 7.917 4.529 -0.258 1.00 51.33 H new ATOM 0 HA3 GLY A 2 9.093 5.820 -0.401 1.00 51.33 H new ATOM 27 N GLN A 3 8.819 3.113 -2.275 1.00 10.35 N ATOM 28 CA GLN A 3 9.040 2.590 -3.618 1.00 10.35 C ATOM 29 C GLN A 3 10.530 2.526 -3.938 1.00 54.35 C ATOM 30 O GLN A 3 10.983 3.086 -4.936 1.00 70.24 O ATOM 31 CB GLN A 3 8.320 3.459 -4.651 1.00 24.03 C ATOM 32 CG GLN A 3 7.907 2.700 -5.902 1.00 3.44 C ATOM 33 CD GLN A 3 6.717 3.328 -6.598 1.00 55.45 C ATOM 34 OE1 GLN A 3 6.472 4.529 -6.474 1.00 71.21 O ATOM 35 NE2 GLN A 3 5.968 2.518 -7.338 1.00 11.33 N ATOM 0 H GLN A 3 8.313 2.481 -1.654 1.00 10.35 H new ATOM 0 HA GLN A 3 8.635 1.579 -3.659 1.00 10.35 H new ATOM 0 HB2 GLN A 3 7.433 3.896 -4.192 1.00 24.03 H new ATOM 0 HB3 GLN A 3 8.971 4.285 -4.936 1.00 24.03 H new ATOM 0 HG2 GLN A 3 8.749 2.661 -6.593 1.00 3.44 H new ATOM 0 HG3 GLN A 3 7.666 1.671 -5.635 1.00 3.44 H new ATOM 0 HE21 GLN A 3 6.207 1.529 -7.413 1.00 11.33 H new ATOM 0 HE22 GLN A 3 5.154 2.885 -7.831 1.00 11.33 H new ATOM 44 N GLN A 4 11.285 1.841 -3.086 1.00 13.32 N ATOM 45 CA GLN A 4 12.724 1.706 -3.279 1.00 34.20 C ATOM 46 C GLN A 4 13.037 0.593 -4.274 1.00 31.24 C ATOM 47 O GLN A 4 12.395 -0.457 -4.266 1.00 55.13 O ATOM 48 CB GLN A 4 13.414 1.422 -1.944 1.00 3.21 C ATOM 49 CG GLN A 4 13.087 0.054 -1.368 1.00 65.45 C ATOM 50 CD GLN A 4 12.857 0.090 0.129 1.00 4.25 C ATOM 51 OE1 GLN A 4 11.897 0.695 0.607 1.00 31.31 O ATOM 52 NE2 GLN A 4 13.740 -0.558 0.880 1.00 30.52 N ATOM 0 H GLN A 4 10.925 1.371 -2.256 1.00 13.32 H new ATOM 0 HA GLN A 4 13.101 2.646 -3.682 1.00 34.20 H new ATOM 0 HB2 GLN A 4 14.493 1.502 -2.078 1.00 3.21 H new ATOM 0 HB3 GLN A 4 13.125 2.188 -1.225 1.00 3.21 H new ATOM 0 HG2 GLN A 4 12.197 -0.339 -1.859 1.00 65.45 H new ATOM 0 HG3 GLN A 4 13.903 -0.634 -1.590 1.00 65.45 H new ATOM 0 HE21 GLN A 4 14.521 -1.046 0.442 1.00 30.52 H new ATOM 0 HE22 GLN A 4 13.637 -0.567 1.895 1.00 30.52 H new ATOM 61 N GLN A 5 14.027 0.830 -5.127 1.00 42.55 N ATOM 62 CA GLN A 5 14.424 -0.152 -6.129 1.00 22.32 C ATOM 63 C GLN A 5 15.087 -1.360 -5.474 1.00 2.52 C ATOM 64 O GLN A 5 15.554 -1.301 -4.336 1.00 44.33 O ATOM 65 CB GLN A 5 15.378 0.480 -7.144 1.00 72.33 C ATOM 66 CG GLN A 5 14.671 1.095 -8.342 1.00 22.44 C ATOM 67 CD GLN A 5 14.889 2.591 -8.442 1.00 50.44 C ATOM 68 OE1 GLN A 5 13.971 3.381 -8.216 1.00 23.43 O ATOM 69 NE2 GLN A 5 16.108 2.991 -8.784 1.00 25.21 N ATOM 0 H GLN A 5 14.569 1.694 -5.145 1.00 42.55 H new ATOM 0 HA GLN A 5 13.526 -0.489 -6.647 1.00 22.32 H new ATOM 0 HB2 GLN A 5 15.967 1.250 -6.646 1.00 72.33 H new ATOM 0 HB3 GLN A 5 16.077 -0.279 -7.495 1.00 72.33 H new ATOM 0 HG2 GLN A 5 15.028 0.618 -9.254 1.00 22.44 H new ATOM 0 HG3 GLN A 5 13.602 0.891 -8.273 1.00 22.44 H new ATOM 0 HE21 GLN A 5 16.839 2.303 -8.962 1.00 25.21 H new ATOM 0 HE22 GLN A 5 16.313 3.987 -8.868 1.00 25.21 H new ATOM 78 N PRO A 6 15.130 -2.482 -6.207 1.00 10.11 N ATOM 79 CA PRO A 6 15.734 -3.725 -5.717 1.00 52.32 C ATOM 80 C PRO A 6 17.251 -3.626 -5.602 1.00 0.24 C ATOM 81 O PRO A 6 17.883 -2.813 -6.276 1.00 54.00 O ATOM 82 CB PRO A 6 15.345 -4.752 -6.783 1.00 75.20 C ATOM 83 CG PRO A 6 15.135 -3.952 -8.022 1.00 50.10 C ATOM 84 CD PRO A 6 14.593 -2.624 -7.571 1.00 34.15 C ATOM 0 HA PRO A 6 15.389 -3.979 -4.715 1.00 52.32 H new ATOM 0 HB2 PRO A 6 16.130 -5.496 -6.921 1.00 75.20 H new ATOM 0 HB3 PRO A 6 14.440 -5.291 -6.502 1.00 75.20 H new ATOM 0 HG2 PRO A 6 16.070 -3.827 -8.569 1.00 50.10 H new ATOM 0 HG3 PRO A 6 14.437 -4.450 -8.695 1.00 50.10 H new ATOM 0 HD2 PRO A 6 14.925 -1.813 -8.220 1.00 34.15 H new ATOM 0 HD3 PRO A 6 13.503 -2.612 -7.577 1.00 34.15 H new ATOM 92 N ALA A 7 17.830 -4.459 -4.743 1.00 10.31 N ATOM 93 CA ALA A 7 19.274 -4.466 -4.541 1.00 74.33 C ATOM 94 C ALA A 7 19.773 -3.097 -4.093 1.00 55.22 C ATOM 95 O ALA A 7 20.468 -2.393 -4.825 1.00 44.23 O ATOM 96 CB ALA A 7 19.982 -4.897 -5.817 1.00 3.10 C ATOM 0 H ALA A 7 17.321 -5.137 -4.176 1.00 10.31 H new ATOM 0 HA ALA A 7 19.502 -5.182 -3.751 1.00 74.33 H new ATOM 0 HB1 ALA A 7 21.060 -4.898 -5.653 1.00 3.10 H new ATOM 0 HB2 ALA A 7 19.656 -5.900 -6.093 1.00 3.10 H new ATOM 0 HB3 ALA A 7 19.738 -4.202 -6.621 1.00 3.10 H new ATOM 102 N PRO A 8 19.409 -2.708 -2.862 1.00 44.51 N ATOM 103 CA PRO A 8 19.809 -1.419 -2.289 1.00 44.11 C ATOM 104 C PRO A 8 21.300 -1.363 -1.974 1.00 2.55 C ATOM 105 O PRO A 8 22.000 -2.376 -1.981 1.00 15.30 O ATOM 106 CB PRO A 8 18.987 -1.333 -1.001 1.00 54.42 C ATOM 107 CG PRO A 8 18.706 -2.749 -0.635 1.00 64.31 C ATOM 108 CD PRO A 8 18.581 -3.496 -1.934 1.00 52.34 C ATOM 0 HA PRO A 8 19.633 -0.594 -2.979 1.00 44.11 H new ATOM 0 HB2 PRO A 8 19.540 -0.823 -0.212 1.00 54.42 H new ATOM 0 HB3 PRO A 8 18.064 -0.774 -1.157 1.00 54.42 H new ATOM 0 HG2 PRO A 8 19.509 -3.161 -0.024 1.00 64.31 H new ATOM 0 HG3 PRO A 8 17.789 -2.826 -0.051 1.00 64.31 H new ATOM 0 HD2 PRO A 8 18.942 -4.521 -1.845 1.00 52.34 H new ATOM 0 HD3 PRO A 8 17.545 -3.551 -2.268 1.00 52.34 H new ATOM 116 N PRO A 9 21.800 -0.151 -1.689 1.00 2.11 N ATOM 117 CA PRO A 9 23.213 0.066 -1.364 1.00 42.02 C ATOM 118 C PRO A 9 23.592 -0.517 -0.007 1.00 63.33 C ATOM 119 O PRO A 9 22.741 -0.687 0.864 1.00 34.54 O ATOM 120 CB PRO A 9 23.343 1.591 -1.346 1.00 12.12 C ATOM 121 CG PRO A 9 21.972 2.084 -1.032 1.00 43.04 C ATOM 122 CD PRO A 9 21.025 1.101 -1.662 1.00 34.55 C ATOM 0 HA PRO A 9 23.875 -0.423 -2.078 1.00 42.02 H new ATOM 0 HB2 PRO A 9 24.063 1.918 -0.596 1.00 12.12 H new ATOM 0 HB3 PRO A 9 23.690 1.970 -2.307 1.00 12.12 H new ATOM 0 HG2 PRO A 9 21.815 2.142 0.045 1.00 43.04 H new ATOM 0 HG3 PRO A 9 21.817 3.086 -1.431 1.00 43.04 H new ATOM 0 HD2 PRO A 9 20.110 0.995 -1.079 1.00 34.55 H new ATOM 0 HD3 PRO A 9 20.730 1.413 -2.664 1.00 34.55 H new ATOM 130 N GLN A 10 24.875 -0.821 0.164 1.00 50.14 N ATOM 131 CA GLN A 10 25.366 -1.385 1.415 1.00 34.43 C ATOM 132 C GLN A 10 26.356 -0.440 2.087 1.00 22.53 C ATOM 133 O GLN A 10 27.163 0.204 1.419 1.00 44.51 O ATOM 134 CB GLN A 10 26.027 -2.741 1.163 1.00 71.50 C ATOM 135 CG GLN A 10 27.112 -2.701 0.099 1.00 0.41 C ATOM 136 CD GLN A 10 28.444 -3.219 0.604 1.00 61.21 C ATOM 137 OE1 GLN A 10 28.550 -4.363 1.048 1.00 2.32 O ATOM 138 NE2 GLN A 10 29.470 -2.379 0.538 1.00 2.12 N ATOM 0 H GLN A 10 25.593 -0.686 -0.548 1.00 50.14 H new ATOM 0 HA GLN A 10 24.514 -1.522 2.081 1.00 34.43 H new ATOM 0 HB2 GLN A 10 26.458 -3.105 2.096 1.00 71.50 H new ATOM 0 HB3 GLN A 10 25.263 -3.458 0.864 1.00 71.50 H new ATOM 0 HG2 GLN A 10 26.797 -3.296 -0.758 1.00 0.41 H new ATOM 0 HG3 GLN A 10 27.234 -1.676 -0.251 1.00 0.41 H new ATOM 0 HE21 GLN A 10 29.337 -1.440 0.163 1.00 2.12 H new ATOM 0 HE22 GLN A 10 30.391 -2.673 0.863 1.00 2.12 H new ATOM 147 N GLN A 11 26.288 -0.364 3.412 1.00 33.15 N ATOM 148 CA GLN A 11 27.178 0.503 4.174 1.00 5.42 C ATOM 149 C GLN A 11 27.101 1.941 3.670 1.00 70.30 C ATOM 150 O GLN A 11 28.014 2.445 3.015 1.00 32.24 O ATOM 151 CB GLN A 11 28.619 -0.004 4.084 1.00 33.15 C ATOM 152 CG GLN A 11 28.990 -0.980 5.189 1.00 34.41 C ATOM 153 CD GLN A 11 30.467 -0.944 5.528 1.00 72.40 C ATOM 154 OE1 GLN A 11 31.297 -0.568 4.700 1.00 54.03 O ATOM 155 NE2 GLN A 11 30.804 -1.337 6.751 1.00 14.21 N ATOM 0 H GLN A 11 25.626 -0.892 3.980 1.00 33.15 H new ATOM 0 HA GLN A 11 26.857 0.484 5.216 1.00 5.42 H new ATOM 0 HB2 GLN A 11 28.765 -0.488 3.119 1.00 33.15 H new ATOM 0 HB3 GLN A 11 29.298 0.848 4.120 1.00 33.15 H new ATOM 0 HG2 GLN A 11 28.410 -0.749 6.083 1.00 34.41 H new ATOM 0 HG3 GLN A 11 28.716 -1.990 4.884 1.00 34.41 H new ATOM 0 HE21 GLN A 11 30.083 -1.641 7.406 1.00 14.21 H new ATOM 0 HE22 GLN A 11 31.783 -1.335 7.036 1.00 14.21 H new ATOM 164 N PRO A 12 25.985 2.618 3.980 1.00 25.23 N ATOM 165 CA PRO A 12 25.762 4.007 3.568 1.00 23.15 C ATOM 166 C PRO A 12 26.676 4.983 4.302 1.00 60.13 C ATOM 167 O PRO A 12 26.316 5.516 5.351 1.00 10.34 O ATOM 168 CB PRO A 12 24.300 4.258 3.945 1.00 71.21 C ATOM 169 CG PRO A 12 24.023 3.297 5.049 1.00 74.42 C ATOM 170 CD PRO A 12 24.856 2.080 4.758 1.00 65.34 C ATOM 0 HA PRO A 12 25.976 4.158 2.510 1.00 23.15 H new ATOM 0 HB2 PRO A 12 24.146 5.287 4.268 1.00 71.21 H new ATOM 0 HB3 PRO A 12 23.637 4.088 3.096 1.00 71.21 H new ATOM 0 HG2 PRO A 12 24.285 3.727 6.016 1.00 74.42 H new ATOM 0 HG3 PRO A 12 22.964 3.044 5.089 1.00 74.42 H new ATOM 0 HD2 PRO A 12 25.194 1.596 5.674 1.00 65.34 H new ATOM 0 HD3 PRO A 12 24.296 1.336 4.192 1.00 65.34 H new ATOM 178 N TYR A 13 27.859 5.212 3.743 1.00 51.34 N ATOM 179 CA TYR A 13 28.825 6.123 4.345 1.00 42.12 C ATOM 180 C TYR A 13 28.297 7.554 4.347 1.00 51.41 C ATOM 181 O TYR A 13 27.565 7.955 5.250 1.00 31.35 O ATOM 182 CB TYR A 13 30.155 6.060 3.592 1.00 22.31 C ATOM 183 CG TYR A 13 31.261 5.386 4.372 1.00 21.34 C ATOM 184 CD1 TYR A 13 31.319 4.001 4.478 1.00 43.33 C ATOM 185 CD2 TYR A 13 32.247 6.133 5.005 1.00 31.31 C ATOM 186 CE1 TYR A 13 32.327 3.381 5.190 1.00 23.11 C ATOM 187 CE2 TYR A 13 33.259 5.521 5.718 1.00 24.23 C ATOM 188 CZ TYR A 13 33.295 4.145 5.808 1.00 23.11 C ATOM 189 OH TYR A 13 34.301 3.532 6.519 1.00 64.31 O ATOM 0 H TYR A 13 28.172 4.779 2.874 1.00 51.34 H new ATOM 0 HA TYR A 13 28.984 5.812 5.378 1.00 42.12 H new ATOM 0 HB2 TYR A 13 30.007 5.526 2.653 1.00 22.31 H new ATOM 0 HB3 TYR A 13 30.467 7.073 3.337 1.00 22.31 H new ATOM 0 HD1 TYR A 13 30.563 3.400 3.995 1.00 43.33 H new ATOM 0 HD2 TYR A 13 32.221 7.211 4.938 1.00 31.31 H new ATOM 0 HE1 TYR A 13 32.357 2.304 5.263 1.00 23.11 H new ATOM 0 HE2 TYR A 13 34.018 6.117 6.203 1.00 24.23 H new ATOM 0 HH TYR A 13 34.901 4.212 6.890 1.00 64.31 H new TER 199 TYR A 13