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+ 145:sc= -0.124 (180deg=-1.1) 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= -0.96 K(o=-0.96,f=-4.2!) USER MOD Single : A 10 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.35) 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 1.639 3.769 -6.185 1.00 12.01 N ATOM 2 CA LEU A 1 1.765 2.907 -5.015 1.00 22.11 C ATOM 3 C LEU A 1 2.812 1.822 -5.248 1.00 42.51 C ATOM 4 O LEU A 1 3.204 1.558 -6.384 1.00 20.53 O ATOM 5 CB LEU A 1 0.417 2.267 -4.681 1.00 32.43 C ATOM 6 CG LEU A 1 -0.336 1.636 -5.853 1.00 2.20 C ATOM 7 CD1 LEU A 1 -0.329 0.120 -5.738 1.00 72.20 C ATOM 8 CD2 LEU A 1 -1.762 2.162 -5.915 1.00 75.14 C ATOM 0 H1 LEU A 1 0.648 4.065 -6.293 1.00 12.01 H new ATOM 0 H2 LEU A 1 2.240 4.609 -6.064 1.00 12.01 H new ATOM 0 H3 LEU A 1 1.939 3.248 -7.034 1.00 12.01 H new ATOM 0 HA LEU A 1 2.087 3.522 -4.174 1.00 22.11 H new ATOM 0 HB2 LEU A 1 0.580 1.499 -3.924 1.00 32.43 H new ATOM 0 HB3 LEU A 1 -0.222 3.027 -4.232 1.00 32.43 H new ATOM 0 HG LEU A 1 0.172 1.911 -6.777 1.00 2.20 H new ATOM 0 HD11 LEU A 1 -0.869 -0.311 -6.581 1.00 72.20 H new ATOM 0 HD12 LEU A 1 0.700 -0.241 -5.744 1.00 72.20 H new ATOM 0 HD13 LEU A 1 -0.812 -0.177 -4.807 1.00 72.20 H new ATOM 0 HD21 LEU A 1 -2.283 1.702 -6.755 1.00 75.14 H new ATOM 0 HD22 LEU A 1 -2.281 1.917 -4.988 1.00 75.14 H new ATOM 0 HD23 LEU A 1 -1.745 3.244 -6.047 1.00 75.14 H new ATOM 20 N GLY A 2 3.260 1.196 -4.164 1.00 1.31 N ATOM 21 CA GLY A 2 4.256 0.146 -4.272 1.00 51.20 C ATOM 22 C GLY A 2 5.634 0.685 -4.601 1.00 53.45 C ATOM 23 O GLY A 2 6.002 0.791 -5.771 1.00 31.30 O ATOM 0 H GLY A 2 2.951 1.397 -3.213 1.00 1.31 H new ATOM 0 HA2 GLY A 2 4.300 -0.407 -3.333 1.00 51.20 H new ATOM 0 HA3 GLY A 2 3.952 -0.561 -5.044 1.00 51.20 H new ATOM 27 N GLN A 3 6.396 1.029 -3.568 1.00 74.01 N ATOM 28 CA GLN A 3 7.740 1.563 -3.755 1.00 33.33 C ATOM 29 C GLN A 3 8.563 1.421 -2.479 1.00 4.41 C ATOM 30 O GLN A 3 8.568 2.313 -1.631 1.00 2.11 O ATOM 31 CB GLN A 3 7.674 3.032 -4.173 1.00 40.53 C ATOM 32 CG GLN A 3 8.823 3.461 -5.071 1.00 41.15 C ATOM 33 CD GLN A 3 8.651 4.869 -5.608 1.00 30.34 C ATOM 34 OE1 GLN A 3 8.349 5.064 -6.785 1.00 40.22 O ATOM 35 NE2 GLN A 3 8.843 5.859 -4.744 1.00 35.01 N ATOM 0 H GLN A 3 6.106 0.948 -2.593 1.00 74.01 H new ATOM 0 HA GLN A 3 8.226 0.990 -4.545 1.00 33.33 H new ATOM 0 HB2 GLN A 3 6.732 3.212 -4.691 1.00 40.53 H new ATOM 0 HB3 GLN A 3 7.670 3.656 -3.279 1.00 40.53 H new ATOM 0 HG2 GLN A 3 9.757 3.401 -4.513 1.00 41.15 H new ATOM 0 HG3 GLN A 3 8.905 2.765 -5.906 1.00 41.15 H new ATOM 0 HE21 GLN A 3 9.092 5.651 -3.777 1.00 35.01 H new ATOM 0 HE22 GLN A 3 8.741 6.828 -5.047 1.00 35.01 H new ATOM 44 N GLN A 4 9.258 0.296 -2.351 1.00 21.54 N ATOM 45 CA GLN A 4 10.084 0.038 -1.177 1.00 65.13 C ATOM 46 C GLN A 4 11.118 -1.046 -1.466 1.00 52.15 C ATOM 47 O GLN A 4 10.769 -2.163 -1.848 1.00 15.40 O ATOM 48 CB GLN A 4 9.210 -0.377 0.007 1.00 22.42 C ATOM 49 CG GLN A 4 9.858 -0.125 1.359 1.00 15.53 C ATOM 50 CD GLN A 4 9.059 0.837 2.218 1.00 63.32 C ATOM 51 OE1 GLN A 4 8.514 0.456 3.254 1.00 73.42 O ATOM 52 NE2 GLN A 4 8.987 2.092 1.791 1.00 51.02 N ATOM 0 H GLN A 4 9.266 -0.451 -3.045 1.00 21.54 H new ATOM 0 HA GLN A 4 10.610 0.959 -0.925 1.00 65.13 H new ATOM 0 HB2 GLN A 4 8.266 0.166 -0.041 1.00 22.42 H new ATOM 0 HB3 GLN A 4 8.973 -1.437 -0.081 1.00 22.42 H new ATOM 0 HG2 GLN A 4 9.969 -1.072 1.887 1.00 15.53 H new ATOM 0 HG3 GLN A 4 10.861 0.275 1.208 1.00 15.53 H new ATOM 0 HE21 GLN A 4 9.454 2.364 0.926 1.00 51.02 H new ATOM 0 HE22 GLN A 4 8.464 2.784 2.328 1.00 51.02 H new ATOM 61 N GLN A 5 12.390 -0.708 -1.283 1.00 11.04 N ATOM 62 CA GLN A 5 13.474 -1.653 -1.525 1.00 54.12 C ATOM 63 C GLN A 5 14.725 -1.257 -0.748 1.00 71.42 C ATOM 64 O GLN A 5 15.708 -0.774 -1.311 1.00 32.33 O ATOM 65 CB GLN A 5 13.789 -1.727 -3.020 1.00 42.41 C ATOM 66 CG GLN A 5 13.896 -0.365 -3.687 1.00 42.31 C ATOM 67 CD GLN A 5 12.582 0.098 -4.284 1.00 73.53 C ATOM 68 OE1 GLN A 5 11.583 -0.621 -4.247 1.00 33.41 O ATOM 69 NE2 GLN A 5 12.575 1.304 -4.840 1.00 21.34 N ATOM 0 H GLN A 5 12.695 0.213 -0.968 1.00 11.04 H new ATOM 0 HA GLN A 5 13.151 -2.635 -1.180 1.00 54.12 H new ATOM 0 HB2 GLN A 5 14.727 -2.265 -3.159 1.00 42.41 H new ATOM 0 HB3 GLN A 5 13.012 -2.306 -3.518 1.00 42.41 H new ATOM 0 HG2 GLN A 5 14.236 0.368 -2.955 1.00 42.31 H new ATOM 0 HG3 GLN A 5 14.652 -0.407 -4.471 1.00 42.31 H new ATOM 0 HE21 GLN A 5 13.426 1.867 -4.849 1.00 21.34 H new ATOM 0 HE22 GLN A 5 11.719 1.668 -5.258 1.00 21.34 H new ATOM 78 N PRO A 6 14.690 -1.466 0.576 1.00 1.24 N ATOM 79 CA PRO A 6 15.814 -1.138 1.459 1.00 14.01 C ATOM 80 C PRO A 6 17.007 -2.063 1.246 1.00 1.22 C ATOM 81 O PRO A 6 17.007 -3.207 1.700 1.00 54.32 O ATOM 82 CB PRO A 6 15.231 -1.331 2.861 1.00 30.14 C ATOM 83 CG PRO A 6 14.121 -2.308 2.679 1.00 23.23 C ATOM 84 CD PRO A 6 13.551 -2.038 1.314 1.00 24.02 C ATOM 0 HA PRO A 6 16.197 -0.134 1.276 1.00 14.01 H new ATOM 0 HB2 PRO A 6 15.983 -1.710 3.553 1.00 30.14 H new ATOM 0 HB3 PRO A 6 14.866 -0.389 3.271 1.00 30.14 H new ATOM 0 HG2 PRO A 6 14.487 -3.332 2.754 1.00 23.23 H new ATOM 0 HG3 PRO A 6 13.361 -2.184 3.451 1.00 23.23 H new ATOM 0 HD2 PRO A 6 13.185 -2.951 0.844 1.00 24.02 H new ATOM 0 HD3 PRO A 6 12.712 -1.344 1.359 1.00 24.02 H new ATOM 92 N ALA A 7 18.024 -1.559 0.554 1.00 73.54 N ATOM 93 CA ALA A 7 19.225 -2.340 0.283 1.00 35.11 C ATOM 94 C ALA A 7 20.294 -1.486 -0.389 1.00 63.44 C ATOM 95 O ALA A 7 20.591 -1.640 -1.574 1.00 61.04 O ATOM 96 CB ALA A 7 18.887 -3.545 -0.582 1.00 71.05 C ATOM 0 H ALA A 7 18.040 -0.614 0.171 1.00 73.54 H new ATOM 0 HA ALA A 7 19.623 -2.691 1.235 1.00 35.11 H new ATOM 0 HB1 ALA A 7 19.793 -4.119 -0.776 1.00 71.05 H new ATOM 0 HB2 ALA A 7 18.163 -4.174 -0.063 1.00 71.05 H new ATOM 0 HB3 ALA A 7 18.462 -3.207 -1.527 1.00 71.05 H new ATOM 102 N PRO A 8 20.888 -0.564 0.382 1.00 12.23 N ATOM 103 CA PRO A 8 21.934 0.333 -0.118 1.00 71.23 C ATOM 104 C PRO A 8 23.237 -0.403 -0.411 1.00 21.04 C ATOM 105 O PRO A 8 23.425 -1.558 -0.027 1.00 45.22 O ATOM 106 CB PRO A 8 22.127 1.328 1.029 1.00 62.32 C ATOM 107 CG PRO A 8 21.691 0.590 2.247 1.00 11.25 C ATOM 108 CD PRO A 8 20.584 -0.325 1.803 1.00 32.33 C ATOM 0 HA PRO A 8 21.653 0.800 -1.062 1.00 71.23 H new ATOM 0 HB2 PRO A 8 23.167 1.644 1.108 1.00 62.32 H new ATOM 0 HB3 PRO A 8 21.531 2.228 0.877 1.00 62.32 H new ATOM 0 HG2 PRO A 8 22.517 0.023 2.676 1.00 11.25 H new ATOM 0 HG3 PRO A 8 21.343 1.279 3.017 1.00 11.25 H new ATOM 0 HD2 PRO A 8 20.577 -1.253 2.374 1.00 32.33 H new ATOM 0 HD3 PRO A 8 19.605 0.136 1.932 1.00 32.33 H new ATOM 116 N PRO A 9 24.160 0.279 -1.105 1.00 72.03 N ATOM 117 CA PRO A 9 25.462 -0.291 -1.463 1.00 41.23 C ATOM 118 C PRO A 9 26.368 -0.473 -0.250 1.00 62.14 C ATOM 119 O PRO A 9 26.814 0.502 0.354 1.00 32.21 O ATOM 120 CB PRO A 9 26.053 0.748 -2.421 1.00 35.45 C ATOM 121 CG PRO A 9 25.389 2.028 -2.047 1.00 34.20 C ATOM 122 CD PRO A 9 24.003 1.659 -1.594 1.00 51.03 C ATOM 0 HA PRO A 9 25.366 -1.286 -1.898 1.00 41.23 H new ATOM 0 HB2 PRO A 9 27.135 0.817 -2.312 1.00 35.45 H new ATOM 0 HB3 PRO A 9 25.853 0.487 -3.460 1.00 35.45 H new ATOM 0 HG2 PRO A 9 25.937 2.534 -1.253 1.00 34.20 H new ATOM 0 HG3 PRO A 9 25.353 2.711 -2.895 1.00 34.20 H new ATOM 0 HD2 PRO A 9 23.646 2.325 -0.809 1.00 51.03 H new ATOM 0 HD3 PRO A 9 23.284 1.716 -2.412 1.00 51.03 H new ATOM 130 N GLN A 10 26.637 -1.727 0.099 1.00 74.12 N ATOM 131 CA GLN A 10 27.490 -2.036 1.240 1.00 11.22 C ATOM 132 C GLN A 10 28.943 -1.681 0.945 1.00 4.50 C ATOM 133 O GLN A 10 29.710 -2.515 0.466 1.00 43.04 O ATOM 134 CB GLN A 10 27.378 -3.518 1.601 1.00 10.14 C ATOM 135 CG GLN A 10 26.241 -3.826 2.563 1.00 44.41 C ATOM 136 CD GLN A 10 24.876 -3.582 1.950 1.00 4.11 C ATOM 137 OE1 GLN A 10 24.140 -2.694 2.380 1.00 51.42 O ATOM 138 NE2 GLN A 10 24.531 -4.371 0.940 1.00 63.34 N ATOM 0 H GLN A 10 26.277 -2.545 -0.392 1.00 74.12 H new ATOM 0 HA GLN A 10 27.153 -1.437 2.086 1.00 11.22 H new ATOM 0 HB2 GLN A 10 27.237 -4.096 0.688 1.00 10.14 H new ATOM 0 HB3 GLN A 10 28.318 -3.847 2.045 1.00 10.14 H new ATOM 0 HG2 GLN A 10 26.311 -4.866 2.882 1.00 44.41 H new ATOM 0 HG3 GLN A 10 26.349 -3.211 3.456 1.00 44.41 H new ATOM 0 HE21 GLN A 10 25.173 -5.095 0.616 1.00 63.34 H new ATOM 0 HE22 GLN A 10 23.624 -4.254 0.488 1.00 63.34 H new ATOM 147 N GLN A 11 29.314 -0.437 1.234 1.00 21.44 N ATOM 148 CA GLN A 11 30.676 0.028 0.999 1.00 73.34 C ATOM 149 C GLN A 11 30.940 1.335 1.739 1.00 64.34 C ATOM 150 O GLN A 11 31.052 2.404 1.139 1.00 10.31 O ATOM 151 CB GLN A 11 30.920 0.218 -0.499 1.00 60.55 C ATOM 152 CG GLN A 11 32.387 0.392 -0.859 1.00 74.35 C ATOM 153 CD GLN A 11 32.835 -0.555 -1.955 1.00 61.12 C ATOM 154 OE1 GLN A 11 33.704 -1.402 -1.743 1.00 13.31 O ATOM 155 NE2 GLN A 11 32.244 -0.417 -3.136 1.00 35.10 N ATOM 0 H GLN A 11 28.691 0.266 1.631 1.00 21.44 H new ATOM 0 HA GLN A 11 31.363 -0.728 1.379 1.00 73.34 H new ATOM 0 HB2 GLN A 11 30.522 -0.643 -1.036 1.00 60.55 H new ATOM 0 HB3 GLN A 11 30.364 1.091 -0.841 1.00 60.55 H new ATOM 0 HG2 GLN A 11 32.559 1.420 -1.179 1.00 74.35 H new ATOM 0 HG3 GLN A 11 32.997 0.228 0.029 1.00 74.35 H new ATOM 0 HE21 GLN A 11 31.529 0.298 -3.268 1.00 35.10 H new ATOM 0 HE22 GLN A 11 32.505 -1.026 -3.911 1.00 35.10 H new ATOM 164 N PRO A 12 31.043 1.249 3.073 1.00 3.32 N ATOM 165 CA PRO A 12 31.296 2.416 3.924 1.00 63.10 C ATOM 166 C PRO A 12 32.709 2.963 3.752 1.00 1.40 C ATOM 167 O PRO A 12 33.627 2.577 4.476 1.00 1.50 O ATOM 168 CB PRO A 12 31.103 1.870 5.341 1.00 41.20 C ATOM 169 CG PRO A 12 31.384 0.412 5.227 1.00 70.42 C ATOM 170 CD PRO A 12 30.921 0.007 3.854 1.00 2.04 C ATOM 0 HA PRO A 12 30.637 3.249 3.680 1.00 63.10 H new ATOM 0 HB2 PRO A 12 31.782 2.350 6.046 1.00 41.20 H new ATOM 0 HB3 PRO A 12 30.090 2.051 5.700 1.00 41.20 H new ATOM 0 HG2 PRO A 12 32.447 0.208 5.356 1.00 70.42 H new ATOM 0 HG3 PRO A 12 30.856 -0.149 5.998 1.00 70.42 H new ATOM 0 HD2 PRO A 12 31.539 -0.790 3.440 1.00 2.04 H new ATOM 0 HD3 PRO A 12 29.895 -0.360 3.868 1.00 2.04 H new ATOM 178 N TYR A 13 32.876 3.864 2.790 1.00 3.23 N ATOM 179 CA TYR A 13 34.178 4.463 2.522 1.00 4.33 C ATOM 180 C TYR A 13 35.239 3.388 2.310 1.00 65.15 C ATOM 181 O TYR A 13 35.062 2.479 1.501 1.00 71.51 O ATOM 182 CB TYR A 13 34.589 5.379 3.676 1.00 11.44 C ATOM 183 CG TYR A 13 35.812 6.218 3.379 1.00 74.54 C ATOM 184 CD1 TYR A 13 37.051 5.886 3.911 1.00 5.25 C ATOM 185 CD2 TYR A 13 35.727 7.341 2.566 1.00 61.14 C ATOM 186 CE1 TYR A 13 38.171 6.649 3.643 1.00 43.42 C ATOM 187 CE2 TYR A 13 36.842 8.109 2.290 1.00 31.04 C ATOM 188 CZ TYR A 13 38.062 7.759 2.831 1.00 15.35 C ATOM 189 OH TYR A 13 39.174 8.523 2.561 1.00 61.31 O ATOM 0 H TYR A 13 32.126 4.195 2.183 1.00 3.23 H new ATOM 0 HA TYR A 13 34.097 5.053 1.609 1.00 4.33 H new ATOM 0 HB2 TYR A 13 33.756 6.039 3.919 1.00 11.44 H new ATOM 0 HB3 TYR A 13 34.782 4.771 4.560 1.00 11.44 H new ATOM 0 HD1 TYR A 13 37.141 5.016 4.545 1.00 5.25 H new ATOM 0 HD2 TYR A 13 34.773 7.619 2.142 1.00 61.14 H new ATOM 0 HE1 TYR A 13 39.127 6.378 4.067 1.00 43.42 H new ATOM 0 HE2 TYR A 13 36.759 8.978 1.654 1.00 31.04 H new ATOM 0 HH TYR A 13 38.925 9.266 1.973 1.00 61.31 H new TER 199 TYR A 13