USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.3!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.863 -1.389 -1.901 1.00 30.10 N ATOM 2 CA LEU A 1 6.725 -1.402 -3.078 1.00 30.32 C ATOM 3 C LEU A 1 6.773 -0.026 -3.733 1.00 3.41 C ATOM 4 O LEU A 1 5.745 0.629 -3.903 1.00 24.24 O ATOM 5 CB LEU A 1 6.230 -2.442 -4.085 1.00 42.21 C ATOM 6 CG LEU A 1 4.951 -2.086 -4.844 1.00 5.40 C ATOM 7 CD1 LEU A 1 5.284 -1.552 -6.229 1.00 13.43 C ATOM 8 CD2 LEU A 1 4.035 -3.296 -4.943 1.00 22.50 C ATOM 0 H1 LEU A 1 5.846 -2.336 -1.472 1.00 30.10 H new ATOM 0 H2 LEU A 1 6.229 -0.703 -1.210 1.00 30.10 H new ATOM 0 H3 LEU A 1 4.898 -1.118 -2.180 1.00 30.10 H new ATOM 0 HA LEU A 1 7.733 -1.666 -2.757 1.00 30.32 H new ATOM 0 HB2 LEU A 1 7.022 -2.620 -4.812 1.00 42.21 H new ATOM 0 HB3 LEU A 1 6.065 -3.381 -3.556 1.00 42.21 H new ATOM 0 HG LEU A 1 4.429 -1.305 -4.291 1.00 5.40 H new ATOM 0 HD11 LEU A 1 4.362 -1.304 -6.755 1.00 13.43 H new ATOM 0 HD12 LEU A 1 5.900 -0.658 -6.136 1.00 13.43 H new ATOM 0 HD13 LEU A 1 5.829 -2.311 -6.790 1.00 13.43 H new ATOM 0 HD21 LEU A 1 3.130 -3.024 -5.486 1.00 22.50 H new ATOM 0 HD22 LEU A 1 4.548 -4.099 -5.472 1.00 22.50 H new ATOM 0 HD23 LEU A 1 3.769 -3.634 -3.941 1.00 22.50 H new ATOM 20 N GLY A 2 7.975 0.407 -4.101 1.00 44.31 N ATOM 21 CA GLY A 2 8.135 1.703 -4.735 1.00 62.34 C ATOM 22 C GLY A 2 9.540 1.921 -5.262 1.00 74.03 C ATOM 23 O GLY A 2 10.052 1.111 -6.034 1.00 71.02 O ATOM 0 H GLY A 2 8.841 -0.116 -3.971 1.00 44.31 H new ATOM 0 HA2 GLY A 2 7.424 1.792 -5.556 1.00 62.34 H new ATOM 0 HA3 GLY A 2 7.894 2.487 -4.018 1.00 62.34 H new ATOM 27 N GLN A 3 10.162 3.019 -4.846 1.00 23.22 N ATOM 28 CA GLN A 3 11.515 3.342 -5.283 1.00 62.34 C ATOM 29 C GLN A 3 12.409 3.671 -4.092 1.00 55.31 C ATOM 30 O GLN A 3 13.332 4.478 -4.202 1.00 34.23 O ATOM 31 CB GLN A 3 11.491 4.520 -6.259 1.00 32.40 C ATOM 32 CG GLN A 3 12.635 4.504 -7.260 1.00 12.41 C ATOM 33 CD GLN A 3 12.520 5.607 -8.294 1.00 70.33 C ATOM 34 OE1 GLN A 3 12.174 5.356 -9.449 1.00 44.43 O ATOM 35 NE2 GLN A 3 12.810 6.836 -7.884 1.00 52.04 N ATOM 0 H GLN A 3 9.751 3.700 -4.207 1.00 23.22 H new ATOM 0 HA GLN A 3 11.924 2.468 -5.790 1.00 62.34 H new ATOM 0 HB2 GLN A 3 10.545 4.513 -6.801 1.00 32.40 H new ATOM 0 HB3 GLN A 3 11.527 5.451 -5.693 1.00 32.40 H new ATOM 0 HG2 GLN A 3 13.580 4.607 -6.727 1.00 12.41 H new ATOM 0 HG3 GLN A 3 12.658 3.538 -7.765 1.00 12.41 H new ATOM 0 HE21 GLN A 3 13.092 6.998 -6.917 1.00 52.04 H new ATOM 0 HE22 GLN A 3 12.750 7.618 -8.536 1.00 52.04 H new ATOM 44 N GLN A 4 12.127 3.042 -2.956 1.00 11.44 N ATOM 45 CA GLN A 4 12.905 3.271 -1.744 1.00 20.53 C ATOM 46 C GLN A 4 12.852 2.054 -0.826 1.00 21.32 C ATOM 47 O GLN A 4 11.992 1.963 0.050 1.00 71.45 O ATOM 48 CB GLN A 4 12.386 4.505 -1.004 1.00 44.02 C ATOM 49 CG GLN A 4 13.312 4.985 0.102 1.00 44.44 C ATOM 50 CD GLN A 4 12.713 6.116 0.915 1.00 71.32 C ATOM 51 OE1 GLN A 4 12.238 5.908 2.032 1.00 54.14 O ATOM 52 NE2 GLN A 4 12.732 7.321 0.358 1.00 3.00 N ATOM 0 H GLN A 4 11.367 2.371 -2.849 1.00 11.44 H new ATOM 0 HA GLN A 4 13.942 3.440 -2.035 1.00 20.53 H new ATOM 0 HB2 GLN A 4 12.240 5.313 -1.720 1.00 44.02 H new ATOM 0 HB3 GLN A 4 11.410 4.278 -0.576 1.00 44.02 H new ATOM 0 HG2 GLN A 4 13.544 4.151 0.764 1.00 44.44 H new ATOM 0 HG3 GLN A 4 14.254 5.316 -0.336 1.00 44.44 H new ATOM 0 HE21 GLN A 4 13.136 7.448 -0.570 1.00 3.00 H new ATOM 0 HE22 GLN A 4 12.343 8.120 0.858 1.00 3.00 H new ATOM 61 N GLN A 5 13.777 1.122 -1.033 1.00 20.13 N ATOM 62 CA GLN A 5 13.834 -0.090 -0.224 1.00 2.13 C ATOM 63 C GLN A 5 14.321 0.220 1.188 1.00 41.41 C ATOM 64 O GLN A 5 14.935 1.256 1.445 1.00 23.03 O ATOM 65 CB GLN A 5 14.754 -1.122 -0.878 1.00 20.21 C ATOM 66 CG GLN A 5 14.039 -2.040 -1.856 1.00 65.42 C ATOM 67 CD GLN A 5 14.936 -2.496 -2.990 1.00 62.14 C ATOM 68 OE1 GLN A 5 15.804 -1.752 -3.448 1.00 70.13 O ATOM 69 NE2 GLN A 5 14.731 -3.725 -3.450 1.00 44.24 N ATOM 0 H GLN A 5 14.497 1.183 -1.753 1.00 20.13 H new ATOM 0 HA GLN A 5 12.826 -0.501 -0.159 1.00 2.13 H new ATOM 0 HB2 GLN A 5 15.556 -0.602 -1.401 1.00 20.21 H new ATOM 0 HB3 GLN A 5 15.220 -1.726 -0.100 1.00 20.21 H new ATOM 0 HG2 GLN A 5 13.663 -2.913 -1.321 1.00 65.42 H new ATOM 0 HG3 GLN A 5 13.173 -1.522 -2.268 1.00 65.42 H new ATOM 0 HE21 GLN A 5 14.000 -4.307 -3.041 1.00 44.24 H new ATOM 0 HE22 GLN A 5 15.304 -4.086 -4.212 1.00 44.24 H new ATOM 78 N PRO A 6 14.041 -0.697 2.126 1.00 44.32 N ATOM 79 CA PRO A 6 14.442 -0.543 3.528 1.00 61.25 C ATOM 80 C PRO A 6 15.950 -0.667 3.716 1.00 22.32 C ATOM 81 O PRO A 6 16.640 -1.273 2.897 1.00 71.23 O ATOM 82 CB PRO A 6 13.719 -1.694 4.231 1.00 14.14 C ATOM 83 CG PRO A 6 13.514 -2.719 3.170 1.00 52.55 C ATOM 84 CD PRO A 6 13.313 -1.955 1.890 1.00 11.51 C ATOM 0 HA PRO A 6 14.187 0.442 3.920 1.00 61.25 H new ATOM 0 HB2 PRO A 6 14.313 -2.090 5.054 1.00 14.14 H new ATOM 0 HB3 PRO A 6 12.769 -1.366 4.653 1.00 14.14 H new ATOM 0 HG2 PRO A 6 14.375 -3.383 3.097 1.00 52.55 H new ATOM 0 HG3 PRO A 6 12.648 -3.343 3.392 1.00 52.55 H new ATOM 0 HD2 PRO A 6 13.713 -2.496 1.032 1.00 11.51 H new ATOM 0 HD3 PRO A 6 12.256 -1.777 1.690 1.00 11.51 H new ATOM 92 N ALA A 7 16.456 -0.090 4.801 1.00 34.14 N ATOM 93 CA ALA A 7 17.882 -0.139 5.099 1.00 52.34 C ATOM 94 C ALA A 7 18.690 0.589 4.030 1.00 3.41 C ATOM 95 O ALA A 7 18.226 0.816 2.913 1.00 54.22 O ATOM 96 CB ALA A 7 18.346 -1.582 5.222 1.00 22.33 C ATOM 0 H ALA A 7 15.899 0.417 5.489 1.00 34.14 H new ATOM 0 HA ALA A 7 18.047 0.366 6.051 1.00 52.34 H new ATOM 0 HB1 ALA A 7 19.413 -1.603 5.445 1.00 22.33 H new ATOM 0 HB2 ALA A 7 17.798 -2.073 6.026 1.00 22.33 H new ATOM 0 HB3 ALA A 7 18.161 -2.105 4.284 1.00 22.33 H new ATOM 102 N PRO A 8 19.929 0.966 4.379 1.00 45.02 N ATOM 103 CA PRO A 8 20.829 1.675 3.463 1.00 33.52 C ATOM 104 C PRO A 8 21.314 0.785 2.324 1.00 50.24 C ATOM 105 O PRO A 8 21.149 -0.435 2.342 1.00 14.34 O ATOM 106 CB PRO A 8 22.000 2.081 4.360 1.00 23.04 C ATOM 107 CG PRO A 8 21.992 1.086 5.469 1.00 72.42 C ATOM 108 CD PRO A 8 20.549 0.729 5.694 1.00 75.33 C ATOM 0 HA PRO A 8 20.336 2.516 2.976 1.00 33.52 H new ATOM 0 HB2 PRO A 8 22.943 2.058 3.814 1.00 23.04 H new ATOM 0 HB3 PRO A 8 21.876 3.096 4.738 1.00 23.04 H new ATOM 0 HG2 PRO A 8 22.576 0.204 5.206 1.00 72.42 H new ATOM 0 HG3 PRO A 8 22.436 1.505 6.372 1.00 72.42 H new ATOM 0 HD2 PRO A 8 20.436 -0.308 6.010 1.00 75.33 H new ATOM 0 HD3 PRO A 8 20.098 1.349 6.469 1.00 75.33 H new ATOM 116 N PRO A 9 21.928 1.408 1.306 1.00 21.44 N ATOM 117 CA PRO A 9 22.451 0.691 0.140 1.00 70.34 C ATOM 118 C PRO A 9 23.668 -0.163 0.481 1.00 52.42 C ATOM 119 O PRO A 9 24.477 0.207 1.331 1.00 12.13 O ATOM 120 CB PRO A 9 22.840 1.816 -0.823 1.00 33.30 C ATOM 121 CG PRO A 9 23.104 2.991 0.054 1.00 34.53 C ATOM 122 CD PRO A 9 22.160 2.859 1.218 1.00 52.15 C ATOM 0 HA PRO A 9 21.721 -0.007 -0.270 1.00 70.34 H new ATOM 0 HB2 PRO A 9 23.722 1.551 -1.406 1.00 33.30 H new ATOM 0 HB3 PRO A 9 22.040 2.024 -1.533 1.00 33.30 H new ATOM 0 HG2 PRO A 9 24.140 3.001 0.391 1.00 34.53 H new ATOM 0 HG3 PRO A 9 22.934 3.925 -0.482 1.00 34.53 H new ATOM 0 HD2 PRO A 9 22.596 3.253 2.136 1.00 52.15 H new ATOM 0 HD3 PRO A 9 21.232 3.405 1.047 1.00 52.15 H new ATOM 130 N GLN A 10 23.790 -1.304 -0.188 1.00 64.52 N ATOM 131 CA GLN A 10 24.909 -2.210 0.045 1.00 3.25 C ATOM 132 C GLN A 10 26.232 -1.546 -0.322 1.00 64.34 C ATOM 133 O GLN A 10 26.261 -0.579 -1.083 1.00 4.15 O ATOM 134 CB GLN A 10 24.729 -3.497 -0.762 1.00 13.45 C ATOM 135 CG GLN A 10 24.083 -4.624 0.028 1.00 61.14 C ATOM 136 CD GLN A 10 24.053 -5.931 -0.740 1.00 51.00 C ATOM 137 OE1 GLN A 10 24.350 -5.970 -1.934 1.00 42.23 O ATOM 138 NE2 GLN A 10 23.693 -7.011 -0.057 1.00 34.03 N ATOM 0 H GLN A 10 23.128 -1.624 -0.896 1.00 64.52 H new ATOM 0 HA GLN A 10 24.929 -2.456 1.107 1.00 3.25 H new ATOM 0 HB2 GLN A 10 24.119 -3.284 -1.640 1.00 13.45 H new ATOM 0 HB3 GLN A 10 25.702 -3.829 -1.123 1.00 13.45 H new ATOM 0 HG2 GLN A 10 24.628 -4.767 0.961 1.00 61.14 H new ATOM 0 HG3 GLN A 10 23.065 -4.339 0.294 1.00 61.14 H new ATOM 0 HE21 GLN A 10 23.455 -6.933 0.932 1.00 34.03 H new ATOM 0 HE22 GLN A 10 23.655 -7.919 -0.521 1.00 34.03 H new ATOM 147 N GLN A 11 27.324 -2.073 0.222 1.00 4.14 N ATOM 148 CA GLN A 11 28.650 -1.530 -0.048 1.00 63.14 C ATOM 149 C GLN A 11 28.694 -0.032 0.235 1.00 74.13 C ATOM 150 O GLN A 11 28.777 0.794 -0.674 1.00 42.13 O ATOM 151 CB GLN A 11 29.047 -1.798 -1.501 1.00 64.21 C ATOM 152 CG GLN A 11 29.588 -3.200 -1.735 1.00 54.23 C ATOM 153 CD GLN A 11 29.318 -3.702 -3.140 1.00 34.01 C ATOM 154 OE1 GLN A 11 28.650 -4.719 -3.330 1.00 51.04 O ATOM 155 NE2 GLN A 11 29.836 -2.990 -4.133 1.00 43.15 N ATOM 0 H GLN A 11 27.317 -2.875 0.852 1.00 4.14 H new ATOM 0 HA GLN A 11 29.360 -2.027 0.614 1.00 63.14 H new ATOM 0 HB2 GLN A 11 28.179 -1.641 -2.141 1.00 64.21 H new ATOM 0 HB3 GLN A 11 29.801 -1.071 -1.803 1.00 64.21 H new ATOM 0 HG2 GLN A 11 30.662 -3.206 -1.551 1.00 54.23 H new ATOM 0 HG3 GLN A 11 29.137 -3.884 -1.016 1.00 54.23 H new ATOM 0 HE21 GLN A 11 30.383 -2.154 -3.929 1.00 43.15 H new ATOM 0 HE22 GLN A 11 29.687 -3.279 -5.100 1.00 43.15 H new ATOM 164 N PRO A 12 28.635 0.329 1.525 1.00 31.43 N ATOM 165 CA PRO A 12 28.666 1.729 1.958 1.00 30.10 C ATOM 166 C PRO A 12 30.030 2.373 1.738 1.00 4.45 C ATOM 167 O PRO A 12 30.955 1.736 1.233 1.00 33.00 O ATOM 168 CB PRO A 12 28.349 1.645 3.453 1.00 15.21 C ATOM 169 CG PRO A 12 28.780 0.277 3.856 1.00 54.21 C ATOM 170 CD PRO A 12 28.534 -0.603 2.661 1.00 4.35 C ATOM 0 HA PRO A 12 27.966 2.346 1.394 1.00 30.10 H new ATOM 0 HB2 PRO A 12 28.885 2.410 4.015 1.00 15.21 H new ATOM 0 HB3 PRO A 12 27.286 1.797 3.641 1.00 15.21 H new ATOM 0 HG2 PRO A 12 29.833 0.267 4.138 1.00 54.21 H new ATOM 0 HG3 PRO A 12 28.215 -0.072 4.720 1.00 54.21 H new ATOM 0 HD2 PRO A 12 29.272 -1.402 2.592 1.00 4.35 H new ATOM 0 HD3 PRO A 12 27.554 -1.077 2.706 1.00 4.35 H new ATOM 178 N TYR A 13 30.150 3.640 2.122 1.00 72.44 N ATOM 179 CA TYR A 13 31.401 4.371 1.965 1.00 64.15 C ATOM 180 C TYR A 13 32.313 4.156 3.169 1.00 71.42 C ATOM 181 O TYR A 13 32.089 4.720 4.238 1.00 15.20 O ATOM 182 CB TYR A 13 31.124 5.864 1.781 1.00 65.01 C ATOM 183 CG TYR A 13 31.456 6.376 0.397 1.00 30.43 C ATOM 184 CD1 TYR A 13 30.474 6.478 -0.580 1.00 51.43 C ATOM 185 CD2 TYR A 13 32.751 6.755 0.067 1.00 10.31 C ATOM 186 CE1 TYR A 13 30.772 6.945 -1.846 1.00 60.42 C ATOM 187 CE2 TYR A 13 33.058 7.224 -1.196 1.00 30.05 C ATOM 188 CZ TYR A 13 32.065 7.317 -2.149 1.00 23.43 C ATOM 189 OH TYR A 13 32.367 7.782 -3.408 1.00 64.31 O ATOM 0 H TYR A 13 29.396 4.181 2.544 1.00 72.44 H new ATOM 0 HA TYR A 13 31.906 3.990 1.077 1.00 64.15 H new ATOM 0 HB2 TYR A 13 30.072 6.058 1.988 1.00 65.01 H new ATOM 0 HB3 TYR A 13 31.702 6.425 2.515 1.00 65.01 H new ATOM 0 HD1 TYR A 13 29.460 6.187 -0.346 1.00 51.43 H new ATOM 0 HD2 TYR A 13 33.531 6.682 0.810 1.00 10.31 H new ATOM 0 HE1 TYR A 13 29.997 7.018 -2.594 1.00 60.42 H new ATOM 0 HE2 TYR A 13 34.070 7.516 -1.436 1.00 30.05 H new ATOM 0 HH TYR A 13 33.321 8.002 -3.456 1.00 64.31 H new TER 199 TYR A 13