USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 98 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.377 8.250 3.663 1.00 0.00 N ATOM 2 CA GLY A 1 -33.783 8.717 3.499 1.00 0.00 C ATOM 3 C GLY A 1 -33.871 9.649 2.291 1.00 0.00 C ATOM 4 O GLY A 1 -33.861 9.212 1.157 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.316 7.616 4.485 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.079 7.739 2.808 1.00 0.00 H new ATOM 0 H3 GLY A 1 -31.754 9.070 3.811 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.448 7.864 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -34.112 9.237 4.398 1.00 0.00 H new ATOM 7 N VAL A 2 -33.955 10.929 2.523 1.00 0.00 N ATOM 8 CA VAL A 2 -34.041 11.886 1.384 1.00 0.00 C ATOM 9 C VAL A 2 -32.798 12.785 1.331 1.00 0.00 C ATOM 10 O VAL A 2 -32.775 13.767 0.617 1.00 0.00 O ATOM 0 H VAL A 2 -33.968 11.354 3.450 1.00 0.00 H new ATOM 13 N ILE A 3 -31.731 12.411 1.991 1.00 0.00 N ATOM 14 CA ILE A 3 -30.481 13.213 1.848 1.00 0.00 C ATOM 15 C ILE A 3 -29.289 12.288 1.595 1.00 0.00 C ATOM 16 O ILE A 3 -29.227 11.198 2.128 1.00 0.00 O ATOM 0 H ILE A 3 -31.671 11.602 2.610 1.00 0.00 H new ATOM 19 N ASP A 4 -28.328 12.715 0.829 1.00 0.00 N ATOM 20 CA ASP A 4 -27.124 11.868 0.585 1.00 0.00 C ATOM 21 C ASP A 4 -26.146 12.664 -0.272 1.00 0.00 C ATOM 22 O ASP A 4 -24.974 12.770 0.022 1.00 0.00 O ATOM 0 H ASP A 4 -28.322 13.619 0.357 1.00 0.00 H new ATOM 25 N THR A 5 -26.649 13.176 -1.362 1.00 0.00 N ATOM 26 CA THR A 5 -25.757 13.920 -2.295 1.00 0.00 C ATOM 27 C THR A 5 -25.053 15.024 -1.500 1.00 0.00 C ATOM 28 O THR A 5 -23.885 15.276 -1.669 1.00 0.00 O ATOM 0 H THR A 5 -27.627 13.113 -1.644 1.00 0.00 H new ATOM 31 N SER A 6 -25.772 15.693 -0.655 1.00 0.00 N ATOM 32 CA SER A 6 -25.104 16.780 0.116 1.00 0.00 C ATOM 33 C SER A 6 -23.906 16.155 0.864 1.00 0.00 C ATOM 34 O SER A 6 -22.828 16.712 0.918 1.00 0.00 O ATOM 0 H SER A 6 -26.763 15.547 -0.463 1.00 0.00 H new ATOM 37 N ALA A 7 -24.109 14.996 1.437 1.00 0.00 N ATOM 38 CA ALA A 7 -22.992 14.321 2.185 1.00 0.00 C ATOM 39 C ALA A 7 -21.827 13.989 1.225 1.00 0.00 C ATOM 40 O ALA A 7 -20.668 14.066 1.585 1.00 0.00 O ATOM 0 H ALA A 7 -24.992 14.486 1.423 1.00 0.00 H new ATOM 43 N VAL A 8 -22.145 13.537 0.042 1.00 0.00 N ATOM 44 CA VAL A 8 -21.059 13.098 -0.904 1.00 0.00 C ATOM 45 C VAL A 8 -20.070 14.240 -1.160 1.00 0.00 C ATOM 46 O VAL A 8 -18.885 14.007 -1.294 1.00 0.00 O ATOM 0 H VAL A 8 -23.097 13.450 -0.315 1.00 0.00 H new ATOM 49 N GLU A 9 -20.502 15.472 -1.135 1.00 0.00 N ATOM 50 CA GLU A 9 -19.535 16.600 -1.272 1.00 0.00 C ATOM 51 C GLU A 9 -18.557 16.590 -0.084 1.00 0.00 C ATOM 52 O GLU A 9 -17.415 16.979 -0.194 1.00 0.00 O ATOM 0 H GLU A 9 -21.478 15.746 -1.026 1.00 0.00 H new ATOM 55 N SER A 10 -19.043 16.187 1.067 1.00 0.00 N ATOM 56 CA SER A 10 -18.155 16.211 2.271 1.00 0.00 C ATOM 57 C SER A 10 -16.904 15.372 1.990 1.00 0.00 C ATOM 58 O SER A 10 -15.803 15.774 2.286 1.00 0.00 O ATOM 0 H SER A 10 -19.993 15.850 1.223 1.00 0.00 H new ATOM 61 N ALA A 11 -17.066 14.197 1.456 1.00 0.00 N ATOM 62 CA ALA A 11 -15.846 13.368 1.217 1.00 0.00 C ATOM 63 C ALA A 11 -14.929 14.130 0.250 1.00 0.00 C ATOM 64 O ALA A 11 -13.744 14.258 0.464 1.00 0.00 O ATOM 0 H ALA A 11 -17.956 13.781 1.181 1.00 0.00 H new ATOM 67 N ILE A 12 -15.495 14.651 -0.796 1.00 0.00 N ATOM 68 CA ILE A 12 -14.649 15.433 -1.754 1.00 0.00 C ATOM 69 C ILE A 12 -14.011 16.606 -0.982 1.00 0.00 C ATOM 70 O ILE A 12 -12.826 16.866 -1.060 1.00 0.00 O ATOM 0 H ILE A 12 -16.484 14.577 -1.034 1.00 0.00 H new ATOM 73 N THR A 13 -14.832 17.299 -0.241 1.00 0.00 N ATOM 74 CA THR A 13 -14.330 18.467 0.557 1.00 0.00 C ATOM 75 C THR A 13 -13.233 17.975 1.515 1.00 0.00 C ATOM 76 O THR A 13 -12.209 18.602 1.702 1.00 0.00 O ATOM 0 H THR A 13 -15.830 17.111 -0.150 1.00 0.00 H new ATOM 79 N ASP A 14 -13.475 16.849 2.123 1.00 0.00 N ATOM 80 CA ASP A 14 -12.489 16.274 3.087 1.00 0.00 C ATOM 81 C ASP A 14 -12.012 14.914 2.582 1.00 0.00 C ATOM 82 O ASP A 14 -12.160 13.896 3.233 1.00 0.00 O ATOM 0 H ASP A 14 -14.321 16.295 1.994 1.00 0.00 H new ATOM 85 N GLY A 15 -11.452 14.911 1.411 1.00 0.00 N ATOM 86 CA GLY A 15 -10.968 13.638 0.822 1.00 0.00 C ATOM 87 C GLY A 15 -9.736 13.134 1.578 1.00 0.00 C ATOM 88 O GLY A 15 -9.770 12.092 2.198 1.00 0.00 O ATOM 0 H GLY A 15 -11.308 15.739 0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.758 12.888 0.861 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.722 13.787 -0.229 1.00 0.00 H new ATOM 92 N GLN A 16 -8.659 13.883 1.541 1.00 0.00 N ATOM 93 CA GLN A 16 -7.406 13.465 2.257 1.00 0.00 C ATOM 94 C GLN A 16 -6.272 14.492 2.070 1.00 0.00 C ATOM 95 O GLN A 16 -5.618 14.876 3.019 1.00 0.00 O ATOM 0 H GLN A 16 -8.592 14.771 1.044 1.00 0.00 H new ATOM 98 N GLY A 17 -6.063 14.921 0.842 1.00 0.00 N ATOM 99 CA GLY A 17 -4.976 15.913 0.537 1.00 0.00 C ATOM 100 C GLY A 17 -3.719 15.513 1.327 1.00 0.00 C ATOM 101 O GLY A 17 -3.433 16.113 2.342 1.00 0.00 O ATOM 0 H GLY A 17 -6.605 14.623 0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.764 15.926 -0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.293 16.919 0.812 1.00 0.00 H new ATOM 105 N ASP A 18 -3.008 14.495 0.849 1.00 0.00 N ATOM 106 CA ASP A 18 -1.743 13.954 1.496 1.00 0.00 C ATOM 107 C ASP A 18 -2.138 12.640 2.204 1.00 0.00 C ATOM 108 O ASP A 18 -3.043 11.967 1.751 1.00 0.00 O ATOM 0 H ASP A 18 -3.267 13.996 -0.002 1.00 0.00 H new ATOM 111 N MET A 19 -1.531 12.269 3.314 1.00 0.00 N ATOM 112 CA MET A 19 -1.928 11.022 4.041 1.00 0.00 C ATOM 113 C MET A 19 -2.195 9.804 3.137 1.00 0.00 C ATOM 114 O MET A 19 -1.282 9.095 2.766 1.00 0.00 O ATOM 0 H MET A 19 -0.768 12.788 3.749 1.00 0.00 H new ATOM 117 N LYS A 20 -3.426 9.556 2.770 1.00 0.00 N ATOM 118 CA LYS A 20 -3.728 8.399 1.886 1.00 0.00 C ATOM 119 C LYS A 20 -3.056 8.529 0.515 1.00 0.00 C ATOM 120 O LYS A 20 -2.666 7.551 -0.091 1.00 0.00 O ATOM 0 H LYS A 20 -4.236 10.110 3.048 1.00 0.00 H new ATOM 123 N ALA A 21 -2.961 9.730 0.000 1.00 0.00 N ATOM 124 CA ALA A 21 -2.354 9.854 -1.357 1.00 0.00 C ATOM 125 C ALA A 21 -0.855 9.548 -1.347 1.00 0.00 C ATOM 126 O ALA A 21 -0.414 8.610 -1.983 1.00 0.00 O ATOM 0 H ALA A 21 -3.265 10.598 0.441 1.00 0.00 H new ATOM 129 N ILE A 22 -0.059 10.283 -0.609 1.00 0.00 N ATOM 130 CA ILE A 22 1.396 9.966 -0.547 1.00 0.00 C ATOM 131 C ILE A 22 1.659 8.657 0.199 1.00 0.00 C ATOM 132 O ILE A 22 2.591 7.933 -0.083 1.00 0.00 O ATOM 0 H ILE A 22 -0.355 11.084 -0.051 1.00 0.00 H new ATOM 135 N GLY A 23 0.839 8.379 1.180 1.00 0.00 N ATOM 136 CA GLY A 23 1.009 7.151 2.004 1.00 0.00 C ATOM 137 C GLY A 23 0.882 5.884 1.171 1.00 0.00 C ATOM 138 O GLY A 23 1.560 4.903 1.406 1.00 0.00 O ATOM 0 H GLY A 23 0.046 8.963 1.447 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.986 7.171 2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.261 7.140 2.797 1.00 0.00 H new ATOM 142 N GLY A 24 0.005 5.881 0.211 1.00 0.00 N ATOM 143 CA GLY A 24 -0.198 4.680 -0.632 1.00 0.00 C ATOM 144 C GLY A 24 1.057 4.270 -1.397 1.00 0.00 C ATOM 145 O GLY A 24 1.320 3.096 -1.567 1.00 0.00 O ATOM 0 H GLY A 24 -0.589 6.675 -0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.520 3.851 -0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.003 4.873 -1.341 1.00 0.00 H new ATOM 149 N TYR A 25 1.873 5.199 -1.821 1.00 0.00 N ATOM 150 CA TYR A 25 3.131 4.816 -2.513 1.00 0.00 C ATOM 151 C TYR A 25 4.149 4.198 -1.549 1.00 0.00 C ATOM 152 O TYR A 25 4.899 3.308 -1.895 1.00 0.00 O ATOM 0 H TYR A 25 1.721 6.202 -1.717 1.00 0.00 H new ATOM 155 N ILE A 26 4.192 4.709 -0.342 1.00 0.00 N ATOM 156 CA ILE A 26 5.178 4.208 0.664 1.00 0.00 C ATOM 157 C ILE A 26 4.953 2.742 1.023 1.00 0.00 C ATOM 158 O ILE A 26 5.885 1.973 1.111 1.00 0.00 O ATOM 0 H ILE A 26 3.582 5.456 -0.010 1.00 0.00 H new ATOM 161 N VAL A 27 3.727 2.339 1.200 1.00 0.00 N ATOM 162 CA VAL A 27 3.453 0.912 1.521 1.00 0.00 C ATOM 163 C VAL A 27 3.812 0.031 0.328 1.00 0.00 C ATOM 164 O VAL A 27 4.287 -1.080 0.466 1.00 0.00 O ATOM 0 H VAL A 27 2.903 2.936 1.136 1.00 0.00 H new ATOM 167 N GLY A 28 3.539 0.526 -0.845 1.00 0.00 N ATOM 168 CA GLY A 28 3.807 -0.263 -2.075 1.00 0.00 C ATOM 169 C GLY A 28 5.275 -0.687 -2.149 1.00 0.00 C ATOM 170 O GLY A 28 5.580 -1.773 -2.589 1.00 0.00 O ATOM 0 H GLY A 28 3.139 1.450 -1.005 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.169 -1.147 -2.090 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.552 0.330 -2.954 1.00 0.00 H new ATOM 174 N ALA A 29 6.195 0.145 -1.748 1.00 0.00 N ATOM 175 CA ALA A 29 7.636 -0.238 -1.824 1.00 0.00 C ATOM 176 C ALA A 29 7.991 -1.417 -0.905 1.00 0.00 C ATOM 177 O ALA A 29 8.851 -2.215 -1.221 1.00 0.00 O ATOM 0 H ALA A 29 6.013 1.075 -1.370 1.00 0.00 H new ATOM 180 N LEU A 30 7.360 -1.530 0.233 1.00 0.00 N ATOM 181 CA LEU A 30 7.708 -2.659 1.155 1.00 0.00 C ATOM 182 C LEU A 30 7.414 -4.034 0.548 1.00 0.00 C ATOM 183 O LEU A 30 8.145 -4.976 0.777 1.00 0.00 O ATOM 0 H LEU A 30 6.628 -0.901 0.564 1.00 0.00 H new ATOM 186 N VAL A 31 6.354 -4.190 -0.201 1.00 0.00 N ATOM 187 CA VAL A 31 6.062 -5.540 -0.764 1.00 0.00 C ATOM 188 C VAL A 31 7.082 -5.940 -1.833 1.00 0.00 C ATOM 189 O VAL A 31 7.428 -7.099 -1.950 1.00 0.00 O ATOM 0 H VAL A 31 5.689 -3.456 -0.444 1.00 0.00 H new ATOM 192 N ILE A 32 7.602 -5.013 -2.598 1.00 0.00 N ATOM 193 CA ILE A 32 8.621 -5.414 -3.606 1.00 0.00 C ATOM 194 C ILE A 32 9.856 -5.969 -2.896 1.00 0.00 C ATOM 195 O ILE A 32 10.408 -6.981 -3.272 1.00 0.00 O ATOM 0 H ILE A 32 7.370 -4.020 -2.569 1.00 0.00 H new ATOM 198 N LEU A 33 10.306 -5.279 -1.881 1.00 0.00 N ATOM 199 CA LEU A 33 11.523 -5.719 -1.143 1.00 0.00 C ATOM 200 C LEU A 33 11.356 -7.112 -0.533 1.00 0.00 C ATOM 201 O LEU A 33 12.287 -7.893 -0.510 1.00 0.00 O ATOM 0 H LEU A 33 9.878 -4.422 -1.530 1.00 0.00 H new ATOM 204 N ALA A 34 10.193 -7.449 -0.035 1.00 0.00 N ATOM 205 CA ALA A 34 10.020 -8.804 0.563 1.00 0.00 C ATOM 206 C ALA A 34 10.242 -9.869 -0.506 1.00 0.00 C ATOM 207 O ALA A 34 10.750 -10.940 -0.238 1.00 0.00 O ATOM 0 H ALA A 34 9.366 -6.852 -0.017 1.00 0.00 H new ATOM 210 N VAL A 35 9.850 -9.584 -1.715 1.00 0.00 N ATOM 211 CA VAL A 35 10.014 -10.573 -2.813 1.00 0.00 C ATOM 212 C VAL A 35 11.490 -10.932 -3.002 1.00 0.00 C ATOM 213 O VAL A 35 11.819 -12.068 -3.282 1.00 0.00 O ATOM 0 H VAL A 35 9.420 -8.701 -1.991 1.00 0.00 H new ATOM 216 N ALA A 36 12.395 -9.995 -2.856 1.00 0.00 N ATOM 217 CA ALA A 36 13.837 -10.335 -3.035 1.00 0.00 C ATOM 218 C ALA A 36 14.259 -11.396 -2.015 1.00 0.00 C ATOM 219 O ALA A 36 15.119 -12.212 -2.281 1.00 0.00 O ATOM 0 H ALA A 36 12.199 -9.021 -2.623 1.00 0.00 H new ATOM 222 N GLY A 37 13.714 -11.355 -0.825 1.00 0.00 N ATOM 223 CA GLY A 37 14.132 -12.314 0.238 1.00 0.00 C ATOM 224 C GLY A 37 14.065 -13.752 -0.274 1.00 0.00 C ATOM 225 O GLY A 37 14.821 -14.597 0.160 1.00 0.00 O ATOM 0 H GLY A 37 12.992 -10.692 -0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.147 -12.085 0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.487 -12.203 1.109 1.00 0.00 H new ATOM 229 N LEU A 38 13.169 -14.055 -1.164 1.00 0.00 N ATOM 230 CA LEU A 38 13.061 -15.453 -1.668 1.00 0.00 C ATOM 231 C LEU A 38 14.429 -15.931 -2.190 1.00 0.00 C ATOM 232 O LEU A 38 14.762 -17.089 -2.093 1.00 0.00 O ATOM 0 H LEU A 38 12.503 -13.396 -1.567 1.00 0.00 H new ATOM 235 N ILE A 39 15.202 -15.060 -2.776 1.00 0.00 N ATOM 236 CA ILE A 39 16.524 -15.517 -3.329 1.00 0.00 C ATOM 237 C ILE A 39 17.326 -16.248 -2.226 1.00 0.00 C ATOM 238 O ILE A 39 17.919 -17.278 -2.475 1.00 0.00 O ATOM 0 H ILE A 39 14.989 -14.070 -2.899 1.00 0.00 H new ATOM 241 N TYR A 40 17.351 -15.743 -1.018 1.00 0.00 N ATOM 242 CA TYR A 40 18.117 -16.436 0.079 1.00 0.00 C ATOM 243 C TYR A 40 17.570 -17.858 0.299 1.00 0.00 C ATOM 244 O TYR A 40 18.296 -18.764 0.655 1.00 0.00 O ATOM 0 H TYR A 40 16.878 -14.884 -0.738 1.00 0.00 H new ATOM 247 N SER A 41 16.301 -18.053 0.073 1.00 0.00 N ATOM 248 CA SER A 41 15.627 -19.386 0.231 1.00 0.00 C ATOM 249 C SER A 41 16.295 -20.487 -0.601 1.00 0.00 C ATOM 250 O SER A 41 16.196 -21.648 -0.272 1.00 0.00 O ATOM 0 H SER A 41 15.670 -17.311 -0.229 1.00 0.00 H new ATOM 253 N MET A 42 17.014 -20.154 -1.634 1.00 0.00 N ATOM 254 CA MET A 42 17.719 -21.226 -2.401 1.00 0.00 C ATOM 255 C MET A 42 18.640 -21.988 -1.431 1.00 0.00 C ATOM 256 O MET A 42 18.822 -23.185 -1.523 1.00 0.00 O ATOM 0 H MET A 42 17.146 -19.203 -1.980 1.00 0.00 H new ATOM 259 N LEU A 43 19.190 -21.276 -0.481 1.00 0.00 N ATOM 260 CA LEU A 43 20.080 -21.875 0.563 1.00 0.00 C ATOM 261 C LEU A 43 19.354 -22.976 1.355 1.00 0.00 C ATOM 262 O LEU A 43 19.933 -23.983 1.712 1.00 0.00 O ATOM 0 H LEU A 43 19.055 -20.270 -0.382 1.00 0.00 H new ATOM 265 N ARG A 44 18.077 -22.816 1.564 1.00 0.00 N ATOM 266 CA ARG A 44 17.210 -23.827 2.250 1.00 0.00 C ATOM 267 C ARG A 44 17.165 -25.154 1.478 1.00 0.00 C ATOM 268 O ARG A 44 16.935 -26.209 2.038 1.00 0.00 O ATOM 0 H ARG A 44 17.570 -21.981 1.272 1.00 0.00 H new ATOM 271 N LYS A 45 17.379 -25.095 0.189 1.00 0.00 N ATOM 272 CA LYS A 45 17.352 -26.326 -0.652 1.00 0.00 C ATOM 273 C LYS A 45 18.357 -27.357 -0.130 1.00 0.00 C ATOM 274 O LYS A 45 18.103 -28.545 -0.149 1.00 0.00 O ATOM 0 H LYS A 45 17.574 -24.234 -0.322 1.00 0.00 H new ATOM 277 N ALA A 46 19.493 -26.920 0.338 1.00 0.00 N ATOM 278 CA ALA A 46 20.502 -27.888 0.858 1.00 0.00 C ATOM 279 C ALA A 46 21.113 -27.372 2.165 1.00 0.00 C ATOM 0 H ALA A 46 19.767 -25.938 0.383 1.00 0.00 H new TER 282 ALA A 46