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+ 157:sc= 0.00951 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.119 K(o=-0.12,f=-0.82) USER MOD Single : A 4 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.0308 X(o=-0.031,f=-0.095) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc=-0.00202 X(o=-0.002,f=-0.059) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -0.145 -1.404 -6.524 1.00 52.34 N ATOM 2 CA LEU A 1 0.270 -0.976 -5.193 1.00 10.30 C ATOM 3 C LEU A 1 1.635 -1.555 -4.836 1.00 43.31 C ATOM 4 O LEU A 1 2.078 -2.539 -5.428 1.00 14.55 O ATOM 5 CB LEU A 1 -0.766 -1.404 -4.152 1.00 50.40 C ATOM 6 CG LEU A 1 -1.393 -0.279 -3.328 1.00 12.14 C ATOM 7 CD1 LEU A 1 -0.369 0.322 -2.378 1.00 24.12 C ATOM 8 CD2 LEU A 1 -1.970 0.793 -4.240 1.00 53.42 C ATOM 0 H1 LEU A 1 -1.181 -1.346 -6.600 1.00 52.34 H new ATOM 0 H2 LEU A 1 0.290 -0.786 -7.239 1.00 52.34 H new ATOM 0 H3 LEU A 1 0.159 -2.386 -6.683 1.00 52.34 H new ATOM 0 HA LEU A 1 0.346 0.111 -5.195 1.00 10.30 H new ATOM 0 HB2 LEU A 1 -1.565 -1.942 -4.663 1.00 50.40 H new ATOM 0 HB3 LEU A 1 -0.294 -2.109 -3.468 1.00 50.40 H new ATOM 0 HG LEU A 1 -2.206 -0.699 -2.735 1.00 12.14 H new ATOM 0 HD11 LEU A 1 -0.834 1.121 -1.800 1.00 24.12 H new ATOM 0 HD12 LEU A 1 -0.004 -0.450 -1.701 1.00 24.12 H new ATOM 0 HD13 LEU A 1 0.465 0.727 -2.951 1.00 24.12 H new ATOM 0 HD21 LEU A 1 -2.412 1.585 -3.636 1.00 53.42 H new ATOM 0 HD22 LEU A 1 -1.176 1.209 -4.860 1.00 53.42 H new ATOM 0 HD23 LEU A 1 -2.736 0.354 -4.879 1.00 53.42 H new ATOM 20 N GLY A 2 2.298 -0.938 -3.862 1.00 40.43 N ATOM 21 CA GLY A 2 3.605 -1.407 -3.442 1.00 3.13 C ATOM 22 C GLY A 2 4.735 -0.604 -4.056 1.00 72.31 C ATOM 23 O GLY A 2 5.049 -0.766 -5.235 1.00 24.52 O ATOM 0 H GLY A 2 1.953 -0.122 -3.357 1.00 40.43 H new ATOM 0 HA2 GLY A 2 3.675 -1.354 -2.356 1.00 3.13 H new ATOM 0 HA3 GLY A 2 3.717 -2.456 -3.718 1.00 3.13 H new ATOM 27 N GLN A 3 5.344 0.265 -3.256 1.00 65.33 N ATOM 28 CA GLN A 3 6.444 1.097 -3.730 1.00 52.21 C ATOM 29 C GLN A 3 7.613 1.064 -2.751 1.00 52.13 C ATOM 30 O GLN A 3 7.797 1.988 -1.960 1.00 2.14 O ATOM 31 CB GLN A 3 5.971 2.538 -3.930 1.00 11.24 C ATOM 32 CG GLN A 3 6.790 3.311 -4.951 1.00 13.44 C ATOM 33 CD GLN A 3 6.176 3.279 -6.336 1.00 54.43 C ATOM 34 OE1 GLN A 3 4.957 3.371 -6.490 1.00 44.43 O ATOM 35 NE2 GLN A 3 7.018 3.149 -7.355 1.00 32.55 N ATOM 0 H GLN A 3 5.095 0.411 -2.278 1.00 65.33 H new ATOM 0 HA GLN A 3 6.783 0.697 -4.686 1.00 52.21 H new ATOM 0 HB2 GLN A 3 4.928 2.529 -4.245 1.00 11.24 H new ATOM 0 HB3 GLN A 3 6.010 3.061 -2.974 1.00 11.24 H new ATOM 0 HG2 GLN A 3 6.887 4.346 -4.625 1.00 13.44 H new ATOM 0 HG3 GLN A 3 7.796 2.895 -4.994 1.00 13.44 H new ATOM 0 HE21 GLN A 3 8.021 3.076 -7.182 1.00 32.55 H new ATOM 0 HE22 GLN A 3 6.662 3.122 -8.310 1.00 32.55 H new ATOM 44 N GLN A 4 8.399 -0.006 -2.812 1.00 34.25 N ATOM 45 CA GLN A 4 9.549 -0.159 -1.929 1.00 61.30 C ATOM 46 C GLN A 4 10.751 0.612 -2.463 1.00 44.13 C ATOM 47 O GLN A 4 10.935 0.732 -3.674 1.00 55.23 O ATOM 48 CB GLN A 4 9.906 -1.639 -1.773 1.00 54.40 C ATOM 49 CG GLN A 4 10.327 -2.303 -3.074 1.00 34.43 C ATOM 50 CD GLN A 4 11.685 -2.970 -2.976 1.00 13.15 C ATOM 51 OE1 GLN A 4 11.782 -4.191 -2.852 1.00 62.24 O ATOM 52 NE2 GLN A 4 12.743 -2.169 -3.030 1.00 33.32 N ATOM 0 H GLN A 4 8.261 -0.779 -3.463 1.00 34.25 H new ATOM 0 HA GLN A 4 9.283 0.248 -0.954 1.00 61.30 H new ATOM 0 HB2 GLN A 4 10.714 -1.735 -1.048 1.00 54.40 H new ATOM 0 HB3 GLN A 4 9.046 -2.171 -1.365 1.00 54.40 H new ATOM 0 HG2 GLN A 4 9.581 -3.046 -3.356 1.00 34.43 H new ATOM 0 HG3 GLN A 4 10.350 -1.556 -3.868 1.00 34.43 H new ATOM 0 HE21 GLN A 4 12.616 -1.162 -3.133 1.00 33.32 H new ATOM 0 HE22 GLN A 4 13.683 -2.561 -2.968 1.00 33.32 H new ATOM 61 N GLN A 5 11.567 1.133 -1.552 1.00 32.21 N ATOM 62 CA GLN A 5 12.751 1.894 -1.933 1.00 30.43 C ATOM 63 C GLN A 5 13.694 2.063 -0.746 1.00 51.10 C ATOM 64 O GLN A 5 13.859 3.156 -0.205 1.00 4.43 O ATOM 65 CB GLN A 5 12.348 3.264 -2.479 1.00 44.42 C ATOM 66 CG GLN A 5 13.475 3.987 -3.200 1.00 22.04 C ATOM 67 CD GLN A 5 13.954 5.215 -2.451 1.00 30.15 C ATOM 68 OE1 GLN A 5 13.172 6.119 -2.153 1.00 24.42 O ATOM 69 NE2 GLN A 5 15.245 5.254 -2.141 1.00 53.22 N ATOM 0 H GLN A 5 11.430 1.042 -0.545 1.00 32.21 H new ATOM 0 HA GLN A 5 13.274 1.340 -2.713 1.00 30.43 H new ATOM 0 HB2 GLN A 5 11.510 3.140 -3.164 1.00 44.42 H new ATOM 0 HB3 GLN A 5 11.997 3.885 -1.655 1.00 44.42 H new ATOM 0 HG2 GLN A 5 14.311 3.302 -3.339 1.00 22.04 H new ATOM 0 HG3 GLN A 5 13.136 4.281 -4.193 1.00 22.04 H new ATOM 0 HE21 GLN A 5 15.857 4.483 -2.408 1.00 53.22 H new ATOM 0 HE22 GLN A 5 15.624 6.055 -1.636 1.00 53.22 H new ATOM 78 N PRO A 6 14.327 0.956 -0.330 1.00 45.43 N ATOM 79 CA PRO A 6 15.265 0.957 0.797 1.00 51.03 C ATOM 80 C PRO A 6 16.560 1.695 0.473 1.00 15.05 C ATOM 81 O PRO A 6 16.701 2.278 -0.601 1.00 12.42 O ATOM 82 CB PRO A 6 15.541 -0.531 1.029 1.00 1.52 C ATOM 83 CG PRO A 6 15.284 -1.174 -0.289 1.00 73.24 C ATOM 84 CD PRO A 6 14.178 -0.381 -0.929 1.00 11.23 C ATOM 0 HA PRO A 6 14.856 1.470 1.668 1.00 51.03 H new ATOM 0 HB2 PRO A 6 16.567 -0.697 1.357 1.00 1.52 H new ATOM 0 HB3 PRO A 6 14.890 -0.939 1.802 1.00 1.52 H new ATOM 0 HG2 PRO A 6 16.180 -1.164 -0.909 1.00 73.24 H new ATOM 0 HG3 PRO A 6 14.994 -2.217 -0.164 1.00 73.24 H new ATOM 0 HD2 PRO A 6 14.282 -0.349 -2.014 1.00 11.23 H new ATOM 0 HD3 PRO A 6 13.199 -0.811 -0.715 1.00 11.23 H new ATOM 92 N ALA A 7 17.502 1.665 1.410 1.00 62.32 N ATOM 93 CA ALA A 7 18.786 2.329 1.223 1.00 62.21 C ATOM 94 C ALA A 7 19.733 1.469 0.393 1.00 63.11 C ATOM 95 O ALA A 7 19.558 0.257 0.263 1.00 11.25 O ATOM 96 CB ALA A 7 19.412 2.657 2.570 1.00 31.45 C ATOM 0 H ALA A 7 17.400 1.188 2.306 1.00 62.32 H new ATOM 0 HA ALA A 7 18.611 3.258 0.680 1.00 62.21 H new ATOM 0 HB1 ALA A 7 20.370 3.153 2.415 1.00 31.45 H new ATOM 0 HB2 ALA A 7 18.748 3.317 3.129 1.00 31.45 H new ATOM 0 HB3 ALA A 7 19.566 1.737 3.133 1.00 31.45 H new ATOM 102 N PRO A 8 20.762 2.108 -0.184 1.00 74.04 N ATOM 103 CA PRO A 8 21.757 1.420 -1.012 1.00 52.23 C ATOM 104 C PRO A 8 22.659 0.504 -0.193 1.00 30.30 C ATOM 105 O PRO A 8 22.680 0.552 1.037 1.00 22.41 O ATOM 106 CB PRO A 8 22.569 2.568 -1.618 1.00 33.11 C ATOM 107 CG PRO A 8 22.412 3.693 -0.654 1.00 21.44 C ATOM 108 CD PRO A 8 21.032 3.551 -0.073 1.00 3.11 C ATOM 0 HA PRO A 8 21.291 0.771 -1.754 1.00 52.23 H new ATOM 0 HB2 PRO A 8 23.617 2.292 -1.737 1.00 33.11 H new ATOM 0 HB3 PRO A 8 22.196 2.838 -2.606 1.00 33.11 H new ATOM 0 HG2 PRO A 8 23.171 3.646 0.127 1.00 21.44 H new ATOM 0 HG3 PRO A 8 22.528 4.655 -1.154 1.00 21.44 H new ATOM 0 HD2 PRO A 8 20.996 3.888 0.963 1.00 3.11 H new ATOM 0 HD3 PRO A 8 20.301 4.140 -0.626 1.00 3.11 H new ATOM 116 N PRO A 9 23.423 -0.352 -0.888 1.00 42.43 N ATOM 117 CA PRO A 9 24.343 -1.295 -0.245 1.00 15.33 C ATOM 118 C PRO A 9 25.537 -0.595 0.395 1.00 33.03 C ATOM 119 O PRO A 9 25.977 0.454 -0.074 1.00 61.23 O ATOM 120 CB PRO A 9 24.802 -2.187 -1.401 1.00 0.14 C ATOM 121 CG PRO A 9 24.640 -1.343 -2.618 1.00 22.22 C ATOM 122 CD PRO A 9 23.449 -0.463 -2.356 1.00 61.34 C ATOM 0 HA PRO A 9 23.865 -1.841 0.568 1.00 15.33 H new ATOM 0 HB2 PRO A 9 25.838 -2.501 -1.272 1.00 0.14 H new ATOM 0 HB3 PRO A 9 24.200 -3.093 -1.465 1.00 0.14 H new ATOM 0 HG2 PRO A 9 25.534 -0.746 -2.801 1.00 22.22 H new ATOM 0 HG3 PRO A 9 24.482 -1.960 -3.503 1.00 22.22 H new ATOM 0 HD2 PRO A 9 23.558 0.512 -2.831 1.00 61.34 H new ATOM 0 HD3 PRO A 9 22.530 -0.905 -2.742 1.00 61.34 H new ATOM 130 N GLN A 10 26.056 -1.183 1.469 1.00 54.34 N ATOM 131 CA GLN A 10 27.199 -0.614 2.172 1.00 20.24 C ATOM 132 C GLN A 10 28.496 -0.895 1.420 1.00 13.31 C ATOM 133 O GLN A 10 28.587 -1.859 0.661 1.00 30.22 O ATOM 134 CB GLN A 10 27.285 -1.181 3.590 1.00 23.44 C ATOM 135 CG GLN A 10 26.407 -0.450 4.593 1.00 72.14 C ATOM 136 CD GLN A 10 25.288 -1.319 5.131 1.00 33.42 C ATOM 137 OE1 GLN A 10 25.495 -2.129 6.036 1.00 42.33 O ATOM 138 NE2 GLN A 10 24.092 -1.156 4.577 1.00 61.51 N ATOM 0 H GLN A 10 25.703 -2.052 1.870 1.00 54.34 H new ATOM 0 HA GLN A 10 27.059 0.466 2.227 1.00 20.24 H new ATOM 0 HB2 GLN A 10 27.000 -2.233 3.569 1.00 23.44 H new ATOM 0 HB3 GLN A 10 28.321 -1.138 3.927 1.00 23.44 H new ATOM 0 HG2 GLN A 10 27.022 -0.102 5.423 1.00 72.14 H new ATOM 0 HG3 GLN A 10 25.980 0.434 4.120 1.00 72.14 H new ATOM 0 HE21 GLN A 10 23.965 -0.474 3.830 1.00 61.51 H new ATOM 0 HE22 GLN A 10 23.301 -1.713 4.899 1.00 61.51 H new ATOM 147 N GLN A 11 29.495 -0.045 1.636 1.00 30.40 N ATOM 148 CA GLN A 11 30.786 -0.202 0.977 1.00 61.21 C ATOM 149 C GLN A 11 31.846 0.670 1.642 1.00 61.05 C ATOM 150 O GLN A 11 32.334 1.643 1.067 1.00 51.25 O ATOM 151 CB GLN A 11 30.672 0.154 -0.506 1.00 51.23 C ATOM 152 CG GLN A 11 31.794 -0.418 -1.358 1.00 1.35 C ATOM 153 CD GLN A 11 31.569 -1.873 -1.718 1.00 44.11 C ATOM 154 OE1 GLN A 11 30.552 -2.227 -2.314 1.00 14.11 O ATOM 155 NE2 GLN A 11 32.521 -2.726 -1.358 1.00 63.01 N ATOM 0 H GLN A 11 29.435 0.758 2.262 1.00 30.40 H new ATOM 0 HA GLN A 11 31.089 -1.245 1.070 1.00 61.21 H new ATOM 0 HB2 GLN A 11 29.717 -0.210 -0.886 1.00 51.23 H new ATOM 0 HB3 GLN A 11 30.664 1.239 -0.611 1.00 51.23 H new ATOM 0 HG2 GLN A 11 31.886 0.169 -2.272 1.00 1.35 H new ATOM 0 HG3 GLN A 11 32.738 -0.322 -0.821 1.00 1.35 H new ATOM 0 HE21 GLN A 11 33.348 -2.389 -0.865 1.00 63.01 H new ATOM 0 HE22 GLN A 11 32.425 -3.718 -1.574 1.00 63.01 H new ATOM 164 N PRO A 12 32.212 0.315 2.882 1.00 1.32 N ATOM 165 CA PRO A 12 33.218 1.053 3.652 1.00 22.10 C ATOM 166 C PRO A 12 34.623 0.882 3.083 1.00 12.44 C ATOM 167 O PRO A 12 34.813 0.223 2.061 1.00 43.40 O ATOM 168 CB PRO A 12 33.126 0.428 5.046 1.00 3.04 C ATOM 169 CG PRO A 12 32.593 -0.943 4.813 1.00 62.35 C ATOM 170 CD PRO A 12 31.672 -0.833 3.629 1.00 63.31 C ATOM 0 HA PRO A 12 33.035 2.127 3.639 1.00 22.10 H new ATOM 0 HB2 PRO A 12 34.102 0.396 5.531 1.00 3.04 H new ATOM 0 HB3 PRO A 12 32.466 1.004 5.695 1.00 3.04 H new ATOM 0 HG2 PRO A 12 33.401 -1.647 4.615 1.00 62.35 H new ATOM 0 HG3 PRO A 12 32.059 -1.309 5.690 1.00 62.35 H new ATOM 0 HD2 PRO A 12 31.679 -1.743 3.028 1.00 63.31 H new ATOM 0 HD3 PRO A 12 30.640 -0.663 3.937 1.00 63.31 H new ATOM 178 N TYR A 13 35.603 1.480 3.752 1.00 20.50 N ATOM 179 CA TYR A 13 36.990 1.395 3.312 1.00 45.12 C ATOM 180 C TYR A 13 37.941 1.389 4.505 1.00 42.41 C ATOM 181 O TYR A 13 37.584 0.941 5.593 1.00 65.41 O ATOM 182 CB TYR A 13 37.325 2.564 2.384 1.00 2.53 C ATOM 183 CG TYR A 13 36.943 3.914 2.949 1.00 21.12 C ATOM 184 CD1 TYR A 13 37.847 4.656 3.699 1.00 44.20 C ATOM 185 CD2 TYR A 13 35.678 4.446 2.734 1.00 0.31 C ATOM 186 CE1 TYR A 13 37.503 5.889 4.218 1.00 54.33 C ATOM 187 CE2 TYR A 13 35.325 5.679 3.248 1.00 41.23 C ATOM 188 CZ TYR A 13 36.241 6.397 3.989 1.00 74.31 C ATOM 189 OH TYR A 13 35.892 7.625 4.503 1.00 24.55 O ATOM 0 H TYR A 13 35.462 2.028 4.600 1.00 20.50 H new ATOM 0 HA TYR A 13 37.115 0.460 2.767 1.00 45.12 H new ATOM 0 HB2 TYR A 13 38.395 2.556 2.175 1.00 2.53 H new ATOM 0 HB3 TYR A 13 36.813 2.420 1.432 1.00 2.53 H new ATOM 0 HD1 TYR A 13 38.836 4.262 3.879 1.00 44.20 H new ATOM 0 HD2 TYR A 13 34.958 3.886 2.155 1.00 0.31 H new ATOM 0 HE1 TYR A 13 38.218 6.452 4.800 1.00 54.33 H new ATOM 0 HE2 TYR A 13 34.337 6.079 3.071 1.00 41.23 H new ATOM 0 HH TYR A 13 34.969 7.836 4.249 1.00 24.55 H new TER 199 TYR A 13