USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 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+ 127:sc= 0.0393 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -34.004 6.744 3.384 1.00 0.00 N ATOM 2 CA GLY A 1 -33.559 8.132 3.695 1.00 0.00 C ATOM 3 C GLY A 1 -33.635 8.987 2.429 1.00 0.00 C ATOM 4 O GLY A 1 -33.481 8.498 1.327 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.277 6.068 3.696 1.00 0.00 H new ATOM 0 H2 GLY A 1 -34.896 6.546 3.880 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.149 6.647 2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.188 8.561 4.475 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.539 8.121 4.079 1.00 0.00 H new ATOM 7 N VAL A 2 -33.871 10.261 2.575 1.00 0.00 N ATOM 8 CA VAL A 2 -33.957 11.154 1.384 1.00 0.00 C ATOM 9 C VAL A 2 -32.759 12.114 1.346 1.00 0.00 C ATOM 10 O VAL A 2 -32.743 13.062 0.585 1.00 0.00 O ATOM 0 H VAL A 2 -34.009 10.725 3.473 1.00 0.00 H new ATOM 13 N ILE A 3 -31.712 11.829 2.081 1.00 0.00 N ATOM 14 CA ILE A 3 -30.500 12.689 1.965 1.00 0.00 C ATOM 15 C ILE A 3 -29.243 11.826 1.830 1.00 0.00 C ATOM 16 O ILE A 3 -29.156 10.764 2.410 1.00 0.00 O ATOM 0 H ILE A 3 -31.646 11.055 2.742 1.00 0.00 H new ATOM 19 N ASP A 4 -28.257 12.291 1.116 1.00 0.00 N ATOM 20 CA ASP A 4 -26.980 11.528 0.979 1.00 0.00 C ATOM 21 C ASP A 4 -26.064 12.275 0.006 1.00 0.00 C ATOM 22 O ASP A 4 -24.874 12.396 0.226 1.00 0.00 O ATOM 0 H ASP A 4 -28.280 13.179 0.614 1.00 0.00 H new ATOM 25 N THR A 5 -26.615 12.722 -1.092 1.00 0.00 N ATOM 26 CA THR A 5 -25.755 13.401 -2.100 1.00 0.00 C ATOM 27 C THR A 5 -25.017 14.548 -1.399 1.00 0.00 C ATOM 28 O THR A 5 -23.850 14.779 -1.621 1.00 0.00 O ATOM 0 H THR A 5 -27.604 12.648 -1.330 1.00 0.00 H new ATOM 31 N SER A 6 -25.705 15.273 -0.575 1.00 0.00 N ATOM 32 CA SER A 6 -25.010 16.407 0.109 1.00 0.00 C ATOM 33 C SER A 6 -23.790 15.825 0.855 1.00 0.00 C ATOM 34 O SER A 6 -22.709 16.380 0.842 1.00 0.00 O ATOM 0 H SER A 6 -26.690 15.144 -0.344 1.00 0.00 H new ATOM 37 N ALA A 7 -23.980 14.704 1.501 1.00 0.00 N ATOM 38 CA ALA A 7 -22.843 14.070 2.254 1.00 0.00 C ATOM 39 C ALA A 7 -21.707 13.670 1.286 1.00 0.00 C ATOM 40 O ALA A 7 -20.540 13.766 1.604 1.00 0.00 O ATOM 0 H ALA A 7 -24.865 14.199 1.543 1.00 0.00 H new ATOM 43 N VAL A 8 -22.062 13.138 0.147 1.00 0.00 N ATOM 44 CA VAL A 8 -21.006 12.629 -0.798 1.00 0.00 C ATOM 45 C VAL A 8 -20.029 13.745 -1.190 1.00 0.00 C ATOM 46 O VAL A 8 -18.850 13.499 -1.345 1.00 0.00 O ATOM 0 H VAL A 8 -23.024 13.031 -0.174 1.00 0.00 H new ATOM 49 N GLU A 9 -20.461 14.976 -1.255 1.00 0.00 N ATOM 50 CA GLU A 9 -19.499 16.086 -1.524 1.00 0.00 C ATOM 51 C GLU A 9 -18.496 16.202 -0.360 1.00 0.00 C ATOM 52 O GLU A 9 -17.353 16.571 -0.533 1.00 0.00 O ATOM 0 H GLU A 9 -21.433 15.261 -1.134 1.00 0.00 H new ATOM 55 N SER A 10 -18.966 15.926 0.834 1.00 0.00 N ATOM 56 CA SER A 10 -18.063 16.074 2.018 1.00 0.00 C ATOM 57 C SER A 10 -16.818 15.201 1.827 1.00 0.00 C ATOM 58 O SER A 10 -15.717 15.630 2.068 1.00 0.00 O ATOM 0 H SER A 10 -19.915 15.611 1.037 1.00 0.00 H new ATOM 61 N ALA A 11 -16.990 13.971 1.438 1.00 0.00 N ATOM 62 CA ALA A 11 -15.775 13.109 1.289 1.00 0.00 C ATOM 63 C ALA A 11 -14.860 13.744 0.234 1.00 0.00 C ATOM 64 O ALA A 11 -13.669 13.875 0.416 1.00 0.00 O ATOM 0 H ALA A 11 -17.884 13.531 1.222 1.00 0.00 H new ATOM 67 N ILE A 12 -15.433 14.152 -0.856 1.00 0.00 N ATOM 68 CA ILE A 12 -14.591 14.805 -1.911 1.00 0.00 C ATOM 69 C ILE A 12 -13.917 16.042 -1.284 1.00 0.00 C ATOM 70 O ILE A 12 -12.728 16.264 -1.398 1.00 0.00 O ATOM 0 H ILE A 12 -16.427 14.069 -1.069 1.00 0.00 H new ATOM 73 N THR A 13 -14.713 16.829 -0.615 1.00 0.00 N ATOM 74 CA THR A 13 -14.171 18.062 0.046 1.00 0.00 C ATOM 75 C THR A 13 -13.083 17.642 1.049 1.00 0.00 C ATOM 76 O THR A 13 -12.034 18.243 1.164 1.00 0.00 O ATOM 0 H THR A 13 -15.714 16.677 -0.494 1.00 0.00 H new ATOM 79 N ASP A 14 -13.373 16.600 1.766 1.00 0.00 N ATOM 80 CA ASP A 14 -12.446 16.048 2.797 1.00 0.00 C ATOM 81 C ASP A 14 -11.841 14.741 2.288 1.00 0.00 C ATOM 82 O ASP A 14 -11.822 13.746 2.986 1.00 0.00 O ATOM 0 H ASP A 14 -14.249 16.085 1.679 1.00 0.00 H new ATOM 85 N GLY A 15 -11.349 14.725 1.081 1.00 0.00 N ATOM 86 CA GLY A 15 -10.765 13.454 0.578 1.00 0.00 C ATOM 87 C GLY A 15 -9.595 13.054 1.477 1.00 0.00 C ATOM 88 O GLY A 15 -9.637 12.023 2.114 1.00 0.00 O ATOM 0 H GLY A 15 -11.326 15.515 0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.521 12.669 0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.425 13.577 -0.450 1.00 0.00 H new ATOM 92 N GLN A 16 -8.584 13.896 1.555 1.00 0.00 N ATOM 93 CA GLN A 16 -7.395 13.609 2.433 1.00 0.00 C ATOM 94 C GLN A 16 -6.258 14.611 2.177 1.00 0.00 C ATOM 95 O GLN A 16 -5.565 15.025 3.084 1.00 0.00 O ATOM 0 H GLN A 16 -8.532 14.777 1.044 1.00 0.00 H new ATOM 98 N GLY A 17 -6.101 14.986 0.931 1.00 0.00 N ATOM 99 CA GLY A 17 -5.028 15.961 0.531 1.00 0.00 C ATOM 100 C GLY A 17 -3.726 15.661 1.300 1.00 0.00 C ATOM 101 O GLY A 17 -3.459 16.306 2.291 1.00 0.00 O ATOM 0 H GLY A 17 -6.679 14.654 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.849 15.896 -0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.356 16.980 0.739 1.00 0.00 H new ATOM 105 N ASP A 18 -2.947 14.685 0.824 1.00 0.00 N ATOM 106 CA ASP A 18 -1.619 14.260 1.448 1.00 0.00 C ATOM 107 C ASP A 18 -1.851 12.897 2.140 1.00 0.00 C ATOM 108 O ASP A 18 -2.770 12.194 1.777 1.00 0.00 O ATOM 0 H ASP A 18 -3.190 14.145 -0.006 1.00 0.00 H new ATOM 111 N MET A 19 -1.086 12.512 3.148 1.00 0.00 N ATOM 112 CA MET A 19 -1.322 11.217 3.864 1.00 0.00 C ATOM 113 C MET A 19 -1.619 10.007 2.968 1.00 0.00 C ATOM 114 O MET A 19 -0.724 9.281 2.582 1.00 0.00 O ATOM 0 H MET A 19 -0.298 13.053 3.505 1.00 0.00 H new ATOM 117 N LYS A 20 -2.854 9.785 2.627 1.00 0.00 N ATOM 118 CA LYS A 20 -3.213 8.636 1.753 1.00 0.00 C ATOM 119 C LYS A 20 -2.562 8.728 0.375 1.00 0.00 C ATOM 120 O LYS A 20 -2.193 7.733 -0.216 1.00 0.00 O ATOM 0 H LYS A 20 -3.643 10.360 2.921 1.00 0.00 H new ATOM 123 N ALA A 21 -2.447 9.915 -0.160 1.00 0.00 N ATOM 124 CA ALA A 21 -1.850 10.000 -1.520 1.00 0.00 C ATOM 125 C ALA A 21 -0.355 9.674 -1.496 1.00 0.00 C ATOM 126 O ALA A 21 0.077 8.721 -2.112 1.00 0.00 O ATOM 0 H ALA A 21 -2.729 10.797 0.268 1.00 0.00 H new ATOM 129 N ILE A 22 0.446 10.415 -0.769 1.00 0.00 N ATOM 130 CA ILE A 22 1.901 10.096 -0.686 1.00 0.00 C ATOM 131 C ILE A 22 2.167 8.811 0.103 1.00 0.00 C ATOM 132 O ILE A 22 3.074 8.057 -0.188 1.00 0.00 O ATOM 0 H ILE A 22 0.151 11.229 -0.229 1.00 0.00 H new ATOM 135 N GLY A 23 1.387 8.588 1.128 1.00 0.00 N ATOM 136 CA GLY A 23 1.578 7.388 1.991 1.00 0.00 C ATOM 137 C GLY A 23 1.420 6.092 1.206 1.00 0.00 C ATOM 138 O GLY A 23 2.108 5.121 1.452 1.00 0.00 O ATOM 0 H GLY A 23 0.616 9.195 1.406 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.569 7.420 2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.855 7.409 2.807 1.00 0.00 H new ATOM 142 N GLY A 24 0.514 6.056 0.275 1.00 0.00 N ATOM 143 CA GLY A 24 0.288 4.827 -0.523 1.00 0.00 C ATOM 144 C GLY A 24 1.525 4.397 -1.304 1.00 0.00 C ATOM 145 O GLY A 24 1.789 3.219 -1.447 1.00 0.00 O ATOM 0 H GLY A 24 -0.090 6.841 0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.017 4.018 0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.535 4.996 -1.218 1.00 0.00 H new ATOM 149 N TYR A 25 2.326 5.318 -1.770 1.00 0.00 N ATOM 150 CA TYR A 25 3.575 4.935 -2.482 1.00 0.00 C ATOM 151 C TYR A 25 4.589 4.295 -1.529 1.00 0.00 C ATOM 152 O TYR A 25 5.289 3.361 -1.865 1.00 0.00 O ATOM 0 H TYR A 25 2.166 6.322 -1.687 1.00 0.00 H new ATOM 155 N ILE A 26 4.682 4.844 -0.340 1.00 0.00 N ATOM 156 CA ILE A 26 5.663 4.342 0.672 1.00 0.00 C ATOM 157 C ILE A 26 5.396 2.902 1.106 1.00 0.00 C ATOM 158 O ILE A 26 6.307 2.103 1.202 1.00 0.00 O ATOM 0 H ILE A 26 4.112 5.629 -0.025 1.00 0.00 H new ATOM 161 N VAL A 27 4.164 2.541 1.341 1.00 0.00 N ATOM 162 CA VAL A 27 3.873 1.134 1.730 1.00 0.00 C ATOM 163 C VAL A 27 4.154 0.198 0.560 1.00 0.00 C ATOM 164 O VAL A 27 4.642 -0.903 0.716 1.00 0.00 O ATOM 0 H VAL A 27 3.352 3.155 1.281 1.00 0.00 H new ATOM 167 N GLY A 28 3.799 0.640 -0.616 1.00 0.00 N ATOM 168 CA GLY A 28 3.986 -0.201 -1.824 1.00 0.00 C ATOM 169 C GLY A 28 5.449 -0.600 -1.994 1.00 0.00 C ATOM 170 O GLY A 28 5.746 -1.719 -2.362 1.00 0.00 O ATOM 0 H GLY A 28 3.384 1.556 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.368 -1.096 -1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.650 0.344 -2.706 1.00 0.00 H new ATOM 174 N ALA A 29 6.379 0.283 -1.735 1.00 0.00 N ATOM 175 CA ALA A 29 7.814 -0.083 -1.891 1.00 0.00 C ATOM 176 C ALA A 29 8.242 -1.151 -0.885 1.00 0.00 C ATOM 177 O ALA A 29 9.078 -1.980 -1.168 1.00 0.00 O ATOM 0 H ALA A 29 6.205 1.238 -1.423 1.00 0.00 H new ATOM 180 N LEU A 30 7.694 -1.137 0.296 1.00 0.00 N ATOM 181 CA LEU A 30 8.101 -2.160 1.295 1.00 0.00 C ATOM 182 C LEU A 30 7.773 -3.579 0.817 1.00 0.00 C ATOM 183 O LEU A 30 8.528 -4.505 1.040 1.00 0.00 O ATOM 0 H LEU A 30 6.990 -0.469 0.610 1.00 0.00 H new ATOM 186 N VAL A 31 6.645 -3.765 0.177 1.00 0.00 N ATOM 187 CA VAL A 31 6.235 -5.118 -0.305 1.00 0.00 C ATOM 188 C VAL A 31 7.124 -5.689 -1.420 1.00 0.00 C ATOM 189 O VAL A 31 7.393 -6.874 -1.450 1.00 0.00 O ATOM 0 H VAL A 31 5.980 -3.021 -0.035 1.00 0.00 H new ATOM 192 N ILE A 32 7.583 -4.877 -2.338 1.00 0.00 N ATOM 193 CA ILE A 32 8.442 -5.459 -3.413 1.00 0.00 C ATOM 194 C ILE A 32 9.772 -5.909 -2.813 1.00 0.00 C ATOM 195 O ILE A 32 10.307 -6.938 -3.167 1.00 0.00 O ATOM 0 H ILE A 32 7.409 -3.873 -2.392 1.00 0.00 H new ATOM 198 N LEU A 33 10.321 -5.142 -1.910 1.00 0.00 N ATOM 199 CA LEU A 33 11.622 -5.532 -1.295 1.00 0.00 C ATOM 200 C LEU A 33 11.512 -6.861 -0.546 1.00 0.00 C ATOM 201 O LEU A 33 12.439 -7.648 -0.543 1.00 0.00 O ATOM 0 H LEU A 33 9.926 -4.264 -1.572 1.00 0.00 H new ATOM 204 N ALA A 34 10.400 -7.141 0.081 1.00 0.00 N ATOM 205 CA ALA A 34 10.276 -8.438 0.805 1.00 0.00 C ATOM 206 C ALA A 34 10.383 -9.591 -0.195 1.00 0.00 C ATOM 207 O ALA A 34 10.911 -10.644 0.102 1.00 0.00 O ATOM 0 H ALA A 34 9.581 -6.535 0.123 1.00 0.00 H new ATOM 210 N VAL A 35 9.870 -9.393 -1.378 1.00 0.00 N ATOM 211 CA VAL A 35 9.912 -10.460 -2.416 1.00 0.00 C ATOM 212 C VAL A 35 11.358 -10.845 -2.740 1.00 0.00 C ATOM 213 O VAL A 35 11.654 -11.998 -2.983 1.00 0.00 O ATOM 0 H VAL A 35 9.418 -8.527 -1.672 1.00 0.00 H new ATOM 216 N ALA A 36 12.269 -9.906 -2.752 1.00 0.00 N ATOM 217 CA ALA A 36 13.685 -10.256 -3.068 1.00 0.00 C ATOM 218 C ALA A 36 14.223 -11.256 -2.037 1.00 0.00 C ATOM 219 O ALA A 36 15.051 -12.085 -2.345 1.00 0.00 O ATOM 0 H ALA A 36 12.095 -8.920 -2.558 1.00 0.00 H new ATOM 222 N GLY A 37 13.803 -11.147 -0.805 1.00 0.00 N ATOM 223 CA GLY A 37 14.332 -12.039 0.272 1.00 0.00 C ATOM 224 C GLY A 37 14.229 -13.510 -0.135 1.00 0.00 C ATOM 225 O GLY A 37 15.026 -14.329 0.280 1.00 0.00 O ATOM 0 H GLY A 37 13.107 -10.470 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.372 -11.787 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.774 -11.873 1.193 1.00 0.00 H new ATOM 229 N LEU A 38 13.260 -13.873 -0.912 1.00 0.00 N ATOM 230 CA LEU A 38 13.119 -15.301 -1.311 1.00 0.00 C ATOM 231 C LEU A 38 14.426 -15.824 -1.940 1.00 0.00 C ATOM 232 O LEU A 38 14.748 -16.982 -1.806 1.00 0.00 O ATOM 0 H LEU A 38 12.553 -13.244 -1.293 1.00 0.00 H new ATOM 235 N ILE A 39 15.145 -15.008 -2.666 1.00 0.00 N ATOM 236 CA ILE A 39 16.388 -15.550 -3.327 1.00 0.00 C ATOM 237 C ILE A 39 17.286 -16.205 -2.253 1.00 0.00 C ATOM 238 O ILE A 39 17.868 -17.245 -2.487 1.00 0.00 O ATOM 0 H ILE A 39 14.943 -14.022 -2.832 1.00 0.00 H new ATOM 241 N TYR A 40 17.393 -15.632 -1.081 1.00 0.00 N ATOM 242 CA TYR A 40 18.237 -16.256 -0.005 1.00 0.00 C ATOM 243 C TYR A 40 17.708 -17.661 0.318 1.00 0.00 C ATOM 244 O TYR A 40 18.453 -18.551 0.678 1.00 0.00 O ATOM 0 H TYR A 40 16.934 -14.760 -0.818 1.00 0.00 H new ATOM 247 N SER A 41 16.427 -17.863 0.178 1.00 0.00 N ATOM 248 CA SER A 41 15.769 -19.183 0.442 1.00 0.00 C ATOM 249 C SER A 41 16.393 -20.320 -0.379 1.00 0.00 C ATOM 250 O SER A 41 16.313 -21.468 0.002 1.00 0.00 O ATOM 0 H SER A 41 15.778 -17.136 -0.122 1.00 0.00 H new ATOM 253 N MET A 42 17.060 -20.027 -1.464 1.00 0.00 N ATOM 254 CA MET A 42 17.730 -21.125 -2.225 1.00 0.00 C ATOM 255 C MET A 42 18.695 -21.850 -1.273 1.00 0.00 C ATOM 256 O MET A 42 18.878 -23.049 -1.333 1.00 0.00 O ATOM 0 H MET A 42 17.170 -19.090 -1.853 1.00 0.00 H new ATOM 259 N LEU A 43 19.289 -21.104 -0.376 1.00 0.00 N ATOM 260 CA LEU A 43 20.232 -21.673 0.638 1.00 0.00 C ATOM 261 C LEU A 43 19.531 -22.726 1.507 1.00 0.00 C ATOM 262 O LEU A 43 20.114 -23.722 1.886 1.00 0.00 O ATOM 0 H LEU A 43 19.156 -20.095 -0.302 1.00 0.00 H new ATOM 265 N ARG A 44 18.262 -22.548 1.753 1.00 0.00 N ATOM 266 CA ARG A 44 17.417 -23.528 2.503 1.00 0.00 C ATOM 267 C ARG A 44 17.380 -24.904 1.822 1.00 0.00 C ATOM 268 O ARG A 44 17.211 -25.921 2.462 1.00 0.00 O ATOM 0 H ARG A 44 17.750 -21.720 1.449 1.00 0.00 H new ATOM 271 N LYS A 45 17.529 -24.917 0.519 1.00 0.00 N ATOM 272 CA LYS A 45 17.508 -26.194 -0.262 1.00 0.00 C ATOM 273 C LYS A 45 16.127 -26.849 -0.141 1.00 0.00 C ATOM 274 O LYS A 45 16.003 -28.031 0.108 1.00 0.00 O ATOM 0 H LYS A 45 17.667 -24.079 -0.047 1.00 0.00 H new ATOM 277 N ALA A 46 15.084 -26.086 -0.314 1.00 0.00 N ATOM 278 CA ALA A 46 13.714 -26.664 -0.210 1.00 0.00 C ATOM 279 C ALA A 46 13.061 -26.725 -1.593 1.00 0.00 C ATOM 0 H ALA A 46 15.120 -25.088 -0.523 1.00 0.00 H new TER 282 ALA A 46