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 -28.532 16.704 10.413 1.00 0.00 N ATOM 2 CA GLY A 1 -27.237 16.202 9.871 1.00 0.00 C ATOM 3 C GLY A 1 -27.482 14.943 9.034 1.00 0.00 C ATOM 4 O GLY A 1 -26.916 13.899 9.288 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.363 17.559 10.981 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.173 16.932 9.626 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.965 15.972 11.011 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.765 16.971 9.259 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -26.551 15.979 10.688 1.00 0.00 H new ATOM 7 N VAL A 2 -28.314 15.035 8.031 1.00 0.00 N ATOM 8 CA VAL A 2 -28.582 13.839 7.178 1.00 0.00 C ATOM 9 C VAL A 2 -28.090 14.107 5.755 1.00 0.00 C ATOM 10 O VAL A 2 -28.433 15.108 5.155 1.00 0.00 O ATOM 0 H VAL A 2 -28.818 15.881 7.766 1.00 0.00 H new ATOM 13 N ILE A 3 -27.383 13.181 5.163 1.00 0.00 N ATOM 14 CA ILE A 3 -27.002 13.375 3.737 1.00 0.00 C ATOM 15 C ILE A 3 -27.205 12.077 2.951 1.00 0.00 C ATOM 16 O ILE A 3 -27.110 10.995 3.498 1.00 0.00 O ATOM 0 H ILE A 3 -27.059 12.316 5.596 1.00 0.00 H new ATOM 19 N ASP A 4 -27.456 12.164 1.679 1.00 0.00 N ATOM 20 CA ASP A 4 -27.635 10.943 0.848 1.00 0.00 C ATOM 21 C ASP A 4 -26.769 11.099 -0.417 1.00 0.00 C ATOM 22 O ASP A 4 -25.569 11.246 -0.311 1.00 0.00 O ATOM 0 H ASP A 4 -27.546 13.043 1.170 1.00 0.00 H new ATOM 25 N THR A 5 -27.323 10.981 -1.596 1.00 0.00 N ATOM 26 CA THR A 5 -26.481 11.029 -2.827 1.00 0.00 C ATOM 27 C THR A 5 -25.540 12.245 -2.803 1.00 0.00 C ATOM 28 O THR A 5 -24.409 12.126 -3.207 1.00 0.00 O ATOM 0 H THR A 5 -28.322 10.854 -1.759 1.00 0.00 H new ATOM 31 N SER A 6 -25.915 13.378 -2.283 1.00 0.00 N ATOM 32 CA SER A 6 -24.948 14.522 -2.195 1.00 0.00 C ATOM 33 C SER A 6 -23.678 14.083 -1.427 1.00 0.00 C ATOM 34 O SER A 6 -22.598 14.599 -1.642 1.00 0.00 O ATOM 0 H SER A 6 -26.847 13.568 -1.914 1.00 0.00 H new ATOM 37 N ALA A 7 -23.821 13.144 -0.523 1.00 0.00 N ATOM 38 CA ALA A 7 -22.625 12.689 0.264 1.00 0.00 C ATOM 39 C ALA A 7 -21.547 12.249 -0.741 1.00 0.00 C ATOM 40 O ALA A 7 -20.365 12.409 -0.514 1.00 0.00 O ATOM 0 H ALA A 7 -24.699 12.677 -0.296 1.00 0.00 H new ATOM 43 N VAL A 8 -21.958 11.656 -1.825 1.00 0.00 N ATOM 44 CA VAL A 8 -20.964 11.157 -2.830 1.00 0.00 C ATOM 45 C VAL A 8 -20.046 12.319 -3.237 1.00 0.00 C ATOM 46 O VAL A 8 -18.866 12.133 -3.462 1.00 0.00 O ATOM 0 H VAL A 8 -22.936 11.493 -2.064 1.00 0.00 H new ATOM 49 N GLU A 9 -20.543 13.528 -3.227 1.00 0.00 N ATOM 50 CA GLU A 9 -19.670 14.712 -3.495 1.00 0.00 C ATOM 51 C GLU A 9 -18.571 14.814 -2.421 1.00 0.00 C ATOM 52 O GLU A 9 -17.477 15.274 -2.662 1.00 0.00 O ATOM 0 H GLU A 9 -21.522 13.749 -3.044 1.00 0.00 H new ATOM 55 N SER A 10 -18.909 14.425 -1.217 1.00 0.00 N ATOM 56 CA SER A 10 -17.909 14.552 -0.110 1.00 0.00 C ATOM 57 C SER A 10 -16.632 13.795 -0.501 1.00 0.00 C ATOM 58 O SER A 10 -15.538 14.282 -0.330 1.00 0.00 O ATOM 0 H SER A 10 -19.813 14.033 -0.955 1.00 0.00 H new ATOM 61 N ALA A 11 -16.767 12.599 -0.996 1.00 0.00 N ATOM 62 CA ALA A 11 -15.527 11.842 -1.356 1.00 0.00 C ATOM 63 C ALA A 11 -14.769 12.637 -2.433 1.00 0.00 C ATOM 64 O ALA A 11 -13.576 12.852 -2.344 1.00 0.00 O ATOM 0 H ALA A 11 -17.651 12.119 -1.165 1.00 0.00 H new ATOM 67 N ILE A 12 -15.474 13.101 -3.427 1.00 0.00 N ATOM 68 CA ILE A 12 -14.785 13.913 -4.484 1.00 0.00 C ATOM 69 C ILE A 12 -14.153 15.146 -3.808 1.00 0.00 C ATOM 70 O ILE A 12 -13.006 15.484 -4.017 1.00 0.00 O ATOM 0 H ILE A 12 -16.476 12.961 -3.558 1.00 0.00 H new ATOM 73 N THR A 13 -14.943 15.811 -3.008 1.00 0.00 N ATOM 74 CA THR A 13 -14.443 17.035 -2.299 1.00 0.00 C ATOM 75 C THR A 13 -13.224 16.645 -1.453 1.00 0.00 C ATOM 76 O THR A 13 -12.229 17.339 -1.385 1.00 0.00 O ATOM 0 H THR A 13 -15.913 15.563 -2.812 1.00 0.00 H new ATOM 79 N ASP A 14 -13.334 15.527 -0.807 1.00 0.00 N ATOM 80 CA ASP A 14 -12.229 15.037 0.058 1.00 0.00 C ATOM 81 C ASP A 14 -11.649 13.749 -0.519 1.00 0.00 C ATOM 82 O ASP A 14 -11.587 12.730 0.140 1.00 0.00 O ATOM 0 H ASP A 14 -14.153 14.921 -0.840 1.00 0.00 H new ATOM 85 N GLY A 15 -11.194 13.801 -1.742 1.00 0.00 N ATOM 86 CA GLY A 15 -10.587 12.581 -2.333 1.00 0.00 C ATOM 87 C GLY A 15 -9.302 12.270 -1.569 1.00 0.00 C ATOM 88 O GLY A 15 -9.128 11.197 -1.031 1.00 0.00 O ATOM 0 H GLY A 15 -11.216 14.622 -2.346 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.280 11.742 -2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.372 12.737 -3.390 1.00 0.00 H new ATOM 92 N GLN A 16 -8.390 13.209 -1.533 1.00 0.00 N ATOM 93 CA GLN A 16 -7.092 12.981 -0.834 1.00 0.00 C ATOM 94 C GLN A 16 -6.766 14.173 0.102 1.00 0.00 C ATOM 95 O GLN A 16 -7.612 14.633 0.844 1.00 0.00 O ATOM 0 H GLN A 16 -8.491 14.129 -1.961 1.00 0.00 H new ATOM 98 N GLY A 17 -5.536 14.652 0.104 1.00 0.00 N ATOM 99 CA GLY A 17 -5.156 15.774 1.028 1.00 0.00 C ATOM 100 C GLY A 17 -4.106 15.321 2.077 1.00 0.00 C ATOM 101 O GLY A 17 -3.888 16.021 3.044 1.00 0.00 O ATOM 0 H GLY A 17 -4.782 14.313 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.755 16.605 0.447 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.046 16.142 1.539 1.00 0.00 H new ATOM 105 N ASP A 18 -3.456 14.179 1.825 1.00 0.00 N ATOM 106 CA ASP A 18 -2.342 13.603 2.692 1.00 0.00 C ATOM 107 C ASP A 18 -2.846 12.329 3.409 1.00 0.00 C ATOM 108 O ASP A 18 -3.737 11.666 2.918 1.00 0.00 O ATOM 0 H ASP A 18 -3.667 13.599 1.013 1.00 0.00 H new ATOM 111 N MET A 19 -2.302 11.986 4.564 1.00 0.00 N ATOM 112 CA MET A 19 -2.745 10.776 5.320 1.00 0.00 C ATOM 113 C MET A 19 -3.002 9.553 4.415 1.00 0.00 C ATOM 114 O MET A 19 -2.076 8.887 3.994 1.00 0.00 O ATOM 0 H MET A 19 -1.554 12.512 5.016 1.00 0.00 H new ATOM 117 N LYS A 20 -4.233 9.261 4.093 1.00 0.00 N ATOM 118 CA LYS A 20 -4.527 8.108 3.202 1.00 0.00 C ATOM 119 C LYS A 20 -3.915 8.278 1.809 1.00 0.00 C ATOM 120 O LYS A 20 -3.541 7.320 1.165 1.00 0.00 O ATOM 0 H LYS A 20 -5.052 9.777 4.413 1.00 0.00 H new ATOM 123 N ALA A 21 -3.853 9.489 1.317 1.00 0.00 N ATOM 124 CA ALA A 21 -3.308 9.649 -0.063 1.00 0.00 C ATOM 125 C ALA A 21 -1.803 9.375 -0.132 1.00 0.00 C ATOM 126 O ALA A 21 -1.371 8.454 -0.798 1.00 0.00 O ATOM 0 H ALA A 21 -4.144 10.344 1.790 1.00 0.00 H new ATOM 129 N ILE A 22 -0.995 10.122 0.576 1.00 0.00 N ATOM 130 CA ILE A 22 0.474 9.866 0.585 1.00 0.00 C ATOM 131 C ILE A 22 0.840 8.583 1.329 1.00 0.00 C ATOM 132 O ILE A 22 1.774 7.887 0.980 1.00 0.00 O ATOM 0 H ILE A 22 -1.296 10.907 1.154 1.00 0.00 H new ATOM 135 N GLY A 23 0.117 8.287 2.376 1.00 0.00 N ATOM 136 CA GLY A 23 0.415 7.074 3.188 1.00 0.00 C ATOM 137 C GLY A 23 0.301 5.805 2.357 1.00 0.00 C ATOM 138 O GLY A 23 1.066 4.874 2.521 1.00 0.00 O ATOM 0 H GLY A 23 -0.674 8.840 2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.420 7.150 3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.274 7.021 4.031 1.00 0.00 H new ATOM 142 N GLY A 24 -0.651 5.744 1.472 1.00 0.00 N ATOM 143 CA GLY A 24 -0.837 4.535 0.632 1.00 0.00 C ATOM 144 C GLY A 24 0.387 4.211 -0.221 1.00 0.00 C ATOM 145 O GLY A 24 0.714 3.057 -0.418 1.00 0.00 O ATOM 0 H GLY A 24 -1.318 6.494 1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.062 3.683 1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.699 4.680 -0.019 1.00 0.00 H new ATOM 149 N TYR A 25 1.114 5.194 -0.686 1.00 0.00 N ATOM 150 CA TYR A 25 2.353 4.910 -1.462 1.00 0.00 C ATOM 151 C TYR A 25 3.441 4.293 -0.577 1.00 0.00 C ATOM 152 O TYR A 25 4.181 3.414 -0.978 1.00 0.00 O ATOM 0 H TYR A 25 0.900 6.183 -0.560 1.00 0.00 H new ATOM 155 N ILE A 26 3.549 4.799 0.631 1.00 0.00 N ATOM 156 CA ILE A 26 4.593 4.317 1.588 1.00 0.00 C ATOM 157 C ILE A 26 4.422 2.848 1.968 1.00 0.00 C ATOM 158 O ILE A 26 5.378 2.099 1.997 1.00 0.00 O ATOM 0 H ILE A 26 2.947 5.537 0.997 1.00 0.00 H new ATOM 161 N VAL A 27 3.223 2.407 2.231 1.00 0.00 N ATOM 162 CA VAL A 27 3.030 0.971 2.567 1.00 0.00 C ATOM 163 C VAL A 27 3.311 0.104 1.345 1.00 0.00 C ATOM 164 O VAL A 27 3.873 -0.970 1.430 1.00 0.00 O ATOM 0 H VAL A 27 2.375 2.975 2.228 1.00 0.00 H new ATOM 167 N GLY A 28 2.873 0.570 0.207 1.00 0.00 N ATOM 168 CA GLY A 28 3.052 -0.212 -1.041 1.00 0.00 C ATOM 169 C GLY A 28 4.525 -0.522 -1.284 1.00 0.00 C ATOM 170 O GLY A 28 4.866 -1.606 -1.710 1.00 0.00 O ATOM 0 H GLY A 28 2.397 1.464 0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.487 -1.142 -0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.650 0.347 -1.886 1.00 0.00 H new ATOM 174 N ALA A 29 5.413 0.400 -1.022 1.00 0.00 N ATOM 175 CA ALA A 29 6.858 0.128 -1.246 1.00 0.00 C ATOM 176 C ALA A 29 7.389 -0.958 -0.311 1.00 0.00 C ATOM 177 O ALA A 29 8.259 -1.721 -0.667 1.00 0.00 O ATOM 0 H ALA A 29 5.197 1.330 -0.662 1.00 0.00 H new ATOM 180 N LEU A 30 6.890 -1.031 0.891 1.00 0.00 N ATOM 181 CA LEU A 30 7.397 -2.069 1.826 1.00 0.00 C ATOM 182 C LEU A 30 7.128 -3.481 1.301 1.00 0.00 C ATOM 183 O LEU A 30 7.942 -4.370 1.451 1.00 0.00 O ATOM 0 H LEU A 30 6.160 -0.423 1.262 1.00 0.00 H new ATOM 186 N VAL A 31 5.988 -3.704 0.698 1.00 0.00 N ATOM 187 CA VAL A 31 5.634 -5.052 0.171 1.00 0.00 C ATOM 188 C VAL A 31 6.512 -5.528 -0.994 1.00 0.00 C ATOM 189 O VAL A 31 6.838 -6.695 -1.088 1.00 0.00 O ATOM 0 H VAL A 31 5.274 -2.991 0.547 1.00 0.00 H new ATOM 192 N ILE A 32 6.898 -4.657 -1.892 1.00 0.00 N ATOM 193 CA ILE A 32 7.745 -5.158 -3.014 1.00 0.00 C ATOM 194 C ILE A 32 9.116 -5.569 -2.479 1.00 0.00 C ATOM 195 O ILE A 32 9.687 -6.555 -2.895 1.00 0.00 O ATOM 0 H ILE A 32 6.675 -3.662 -1.900 1.00 0.00 H new ATOM 198 N LEU A 33 9.657 -4.817 -1.561 1.00 0.00 N ATOM 199 CA LEU A 33 10.996 -5.164 -1.004 1.00 0.00 C ATOM 200 C LEU A 33 10.979 -6.535 -0.322 1.00 0.00 C ATOM 201 O LEU A 33 11.948 -7.267 -0.382 1.00 0.00 O ATOM 0 H LEU A 33 9.230 -3.976 -1.172 1.00 0.00 H new ATOM 204 N ALA A 34 9.900 -6.907 0.313 1.00 0.00 N ATOM 205 CA ALA A 34 9.867 -8.245 0.971 1.00 0.00 C ATOM 206 C ALA A 34 10.015 -9.334 -0.090 1.00 0.00 C ATOM 207 O ALA A 34 10.611 -10.367 0.138 1.00 0.00 O ATOM 0 H ALA A 34 9.050 -6.350 0.404 1.00 0.00 H new ATOM 210 N VAL A 35 9.461 -9.108 -1.247 1.00 0.00 N ATOM 211 CA VAL A 35 9.540 -10.118 -2.337 1.00 0.00 C ATOM 212 C VAL A 35 10.998 -10.407 -2.704 1.00 0.00 C ATOM 213 O VAL A 35 11.351 -11.532 -3.000 1.00 0.00 O ATOM 0 H VAL A 35 8.951 -8.257 -1.486 1.00 0.00 H new ATOM 216 N ALA A 36 11.857 -9.417 -2.689 1.00 0.00 N ATOM 217 CA ALA A 36 13.282 -9.674 -3.040 1.00 0.00 C ATOM 218 C ALA A 36 13.894 -10.687 -2.063 1.00 0.00 C ATOM 219 O ALA A 36 14.767 -11.454 -2.421 1.00 0.00 O ATOM 0 H ALA A 36 11.633 -8.451 -2.451 1.00 0.00 H new ATOM 222 N GLY A 37 13.494 -10.654 -0.818 1.00 0.00 N ATOM 223 CA GLY A 37 14.096 -11.561 0.205 1.00 0.00 C ATOM 224 C GLY A 37 14.061 -13.017 -0.264 1.00 0.00 C ATOM 225 O GLY A 37 14.927 -13.797 0.079 1.00 0.00 O ATOM 0 H GLY A 37 12.769 -10.031 -0.463 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.126 -11.263 0.399 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.553 -11.465 1.145 1.00 0.00 H new ATOM 229 N LEU A 38 13.080 -13.406 -1.024 1.00 0.00 N ATOM 230 CA LEU A 38 13.011 -14.822 -1.485 1.00 0.00 C ATOM 231 C LEU A 38 14.327 -15.216 -2.179 1.00 0.00 C ATOM 232 O LEU A 38 14.749 -16.346 -2.107 1.00 0.00 O ATOM 0 H LEU A 38 12.321 -12.806 -1.348 1.00 0.00 H new ATOM 235 N ILE A 39 14.956 -14.308 -2.875 1.00 0.00 N ATOM 236 CA ILE A 39 16.225 -14.689 -3.591 1.00 0.00 C ATOM 237 C ILE A 39 17.210 -15.344 -2.593 1.00 0.00 C ATOM 238 O ILE A 39 17.820 -16.347 -2.901 1.00 0.00 O ATOM 0 H ILE A 39 14.661 -13.338 -2.983 1.00 0.00 H new ATOM 241 N TYR A 40 17.360 -14.809 -1.411 1.00 0.00 N ATOM 242 CA TYR A 40 18.297 -15.424 -0.406 1.00 0.00 C ATOM 243 C TYR A 40 17.862 -16.868 -0.095 1.00 0.00 C ATOM 244 O TYR A 40 18.677 -17.724 0.189 1.00 0.00 O ATOM 0 H TYR A 40 16.876 -13.970 -1.091 1.00 0.00 H new ATOM 247 N SER A 41 16.587 -17.138 -0.157 1.00 0.00 N ATOM 248 CA SER A 41 16.011 -18.499 0.107 1.00 0.00 C ATOM 249 C SER A 41 16.624 -19.583 -0.790 1.00 0.00 C ATOM 250 O SER A 41 16.616 -20.746 -0.445 1.00 0.00 O ATOM 0 H SER A 41 15.883 -16.438 -0.391 1.00 0.00 H new ATOM 253 N MET A 42 17.205 -19.226 -1.901 1.00 0.00 N ATOM 254 CA MET A 42 17.867 -20.260 -2.748 1.00 0.00 C ATOM 255 C MET A 42 18.927 -20.971 -1.891 1.00 0.00 C ATOM 256 O MET A 42 19.162 -22.157 -2.009 1.00 0.00 O ATOM 0 H MET A 42 17.251 -18.272 -2.258 1.00 0.00 H new ATOM 259 N LEU A 43 19.541 -20.227 -1.010 1.00 0.00 N ATOM 260 CA LEU A 43 20.576 -20.776 -0.080 1.00 0.00 C ATOM 261 C LEU A 43 19.990 -21.898 0.793 1.00 0.00 C ATOM 262 O LEU A 43 20.649 -22.875 1.089 1.00 0.00 O ATOM 0 H LEU A 43 19.363 -19.230 -0.892 1.00 0.00 H new ATOM 265 N ARG A 44 18.731 -21.802 1.126 1.00 0.00 N ATOM 266 CA ARG A 44 17.985 -22.854 1.885 1.00 0.00 C ATOM 267 C ARG A 44 17.967 -24.201 1.148 1.00 0.00 C ATOM 268 O ARG A 44 17.898 -25.252 1.751 1.00 0.00 O ATOM 0 H ARG A 44 18.158 -20.992 0.889 1.00 0.00 H new ATOM 271 N LYS A 45 18.032 -24.153 -0.160 1.00 0.00 N ATOM 272 CA LYS A 45 18.019 -25.396 -0.991 1.00 0.00 C ATOM 273 C LYS A 45 16.757 -26.233 -0.723 1.00 0.00 C ATOM 274 O LYS A 45 15.805 -26.176 -1.476 1.00 0.00 O ATOM 0 H LYS A 45 18.095 -23.288 -0.696 1.00 0.00 H new ATOM 277 N ALA A 46 16.727 -27.010 0.330 1.00 0.00 N ATOM 278 CA ALA A 46 15.517 -27.834 0.613 1.00 0.00 C ATOM 279 C ALA A 46 15.498 -28.268 2.082 1.00 0.00 C ATOM 0 H ALA A 46 17.487 -27.108 1.003 1.00 0.00 H new TER 282 ALA A 46