USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (5 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -12.9! C(o=-13!,f=-11!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.865 61.073 61.625 1.00 0.00 C HETATM 2 O ACE A 0 23.673 60.880 61.492 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.714 60.192 62.545 1.00 0.00 C HETATM 0 H1 ACE A 0 26.497 59.707 61.963 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.168 60.808 63.322 1.00 0.00 H new HETATM 0 H3 ACE A 0 25.082 59.433 63.007 1.00 0.00 H new ATOM 7 N ASP A 1 25.472 62.038 60.988 1.00 0.00 N ATOM 8 CA ASP A 1 24.703 62.932 60.076 1.00 0.00 C ATOM 9 C ASP A 1 23.965 62.090 59.034 1.00 0.00 C ATOM 10 O ASP A 1 24.532 61.203 58.426 1.00 0.00 O ATOM 11 CB ASP A 1 25.666 63.886 59.366 1.00 0.00 C ATOM 12 CG ASP A 1 24.886 65.074 58.797 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.682 64.949 58.645 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.508 66.087 58.522 1.00 0.00 O ATOM 0 H ASP A 1 26.468 62.246 61.060 1.00 0.00 H new ATOM 0 HA ASP A 1 23.981 63.506 60.657 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.426 64.238 60.064 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.187 63.363 58.564 1.00 0.00 H new ATOM 19 N LYS A 2 22.706 62.360 58.820 1.00 0.00 N ATOM 20 CA LYS A 2 21.941 61.569 57.813 1.00 0.00 C ATOM 21 C LYS A 2 21.883 62.341 56.493 1.00 0.00 C ATOM 22 O LYS A 2 21.598 61.784 55.451 1.00 0.00 O ATOM 23 CB LYS A 2 20.520 61.321 58.322 1.00 0.00 C ATOM 24 CG LYS A 2 20.163 59.846 58.131 1.00 0.00 C ATOM 25 CD LYS A 2 19.024 59.723 57.117 1.00 0.00 C ATOM 26 CE LYS A 2 19.022 58.314 56.520 1.00 0.00 C ATOM 27 NZ LYS A 2 19.609 58.354 55.151 1.00 0.00 N ATOM 0 H LYS A 2 22.176 63.090 59.296 1.00 0.00 H new ATOM 0 HA LYS A 2 22.439 60.612 57.654 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.447 61.591 59.376 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.813 61.951 57.782 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.035 59.292 57.783 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.865 59.407 59.083 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.069 59.926 57.601 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.145 60.464 56.327 1.00 0.00 H new ATOM 0 HE2 LYS A 2 19.596 57.638 57.154 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.004 57.926 56.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 19.608 57.397 54.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 19.044 58.986 54.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 20.586 58.707 55.202 1.00 0.00 H new ATOM 41 N ASP A 3 22.154 63.617 56.526 1.00 0.00 N ATOM 42 CA ASP A 3 22.117 64.418 55.269 1.00 0.00 C ATOM 43 C ASP A 3 23.533 64.551 54.708 1.00 0.00 C ATOM 44 O ASP A 3 23.739 65.088 53.637 1.00 0.00 O ATOM 45 CB ASP A 3 21.557 65.811 55.565 1.00 0.00 C ATOM 46 CG ASP A 3 21.069 66.450 54.264 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.550 66.052 53.216 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.225 67.328 54.338 1.00 0.00 O ATOM 0 H ASP A 3 22.399 64.139 57.367 1.00 0.00 H new ATOM 0 HA ASP A 3 21.480 63.917 54.540 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.736 65.741 56.279 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.325 66.434 56.023 1.00 0.00 H new ATOM 53 N GLY A 4 24.513 64.072 55.423 1.00 0.00 N ATOM 54 CA GLY A 4 25.913 64.176 54.928 1.00 0.00 C ATOM 55 C GLY A 4 26.248 65.644 54.663 1.00 0.00 C ATOM 56 O GLY A 4 27.115 65.959 53.873 1.00 0.00 O ATOM 0 H GLY A 4 24.405 63.614 56.328 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.602 63.761 55.663 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.032 63.593 54.015 1.00 0.00 H new ATOM 60 N ASP A 5 25.574 66.547 55.324 1.00 0.00 N ATOM 61 CA ASP A 5 25.870 67.991 55.109 1.00 0.00 C ATOM 62 C ASP A 5 26.890 68.453 56.152 1.00 0.00 C ATOM 63 O ASP A 5 27.592 69.425 55.958 1.00 0.00 O ATOM 64 CB ASP A 5 24.585 68.817 55.232 1.00 0.00 C ATOM 65 CG ASP A 5 23.735 68.291 56.390 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.248 67.508 57.168 1.00 0.00 O ATOM 67 OD2 ASP A 5 22.582 68.682 56.477 1.00 0.00 O ATOM 0 H ASP A 5 24.836 66.348 55.999 1.00 0.00 H new ATOM 0 HA ASP A 5 26.279 68.133 54.109 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.831 69.866 55.398 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.019 68.766 54.302 1.00 0.00 H new ATOM 72 N GLY A 6 26.992 67.752 57.250 1.00 0.00 N ATOM 73 CA GLY A 6 27.984 68.145 58.292 1.00 0.00 C ATOM 74 C GLY A 6 27.287 68.394 59.632 1.00 0.00 C ATOM 75 O GLY A 6 27.895 68.298 60.680 1.00 0.00 O ATOM 0 H GLY A 6 26.433 66.927 57.470 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.731 67.360 58.405 1.00 0.00 H new ATOM 0 HA3 GLY A 6 28.512 69.045 57.978 1.00 0.00 H new ATOM 79 N TYR A 7 26.024 68.721 59.618 1.00 0.00 N ATOM 80 CA TYR A 7 25.318 68.984 60.906 1.00 0.00 C ATOM 81 C TYR A 7 24.091 68.079 61.031 1.00 0.00 C ATOM 82 O TYR A 7 23.553 67.605 60.052 1.00 0.00 O ATOM 83 CB TYR A 7 24.873 70.446 60.950 1.00 0.00 C ATOM 84 CG TYR A 7 24.190 70.804 59.652 1.00 0.00 C ATOM 85 CD1 TYR A 7 22.836 70.499 59.467 1.00 0.00 C ATOM 86 CD2 TYR A 7 24.910 71.441 58.634 1.00 0.00 C ATOM 87 CE1 TYR A 7 22.202 70.831 58.264 1.00 0.00 C ATOM 88 CE2 TYR A 7 24.275 71.772 57.430 1.00 0.00 C ATOM 89 CZ TYR A 7 22.922 71.467 57.245 1.00 0.00 C ATOM 90 OH TYR A 7 22.297 71.794 56.059 1.00 0.00 O ATOM 0 H TYR A 7 25.453 68.817 58.778 1.00 0.00 H new ATOM 0 HA TYR A 7 25.998 68.777 61.732 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.193 70.605 61.787 1.00 0.00 H new ATOM 0 HB3 TYR A 7 25.734 71.095 61.111 1.00 0.00 H new ATOM 0 HD1 TYR A 7 22.281 70.008 60.252 1.00 0.00 H new ATOM 0 HD2 TYR A 7 25.954 71.677 58.777 1.00 0.00 H new ATOM 0 HE1 TYR A 7 21.157 70.597 58.122 1.00 0.00 H new ATOM 0 HE2 TYR A 7 24.830 72.263 56.644 1.00 0.00 H new ATOM 0 HH TYR A 7 22.939 72.230 55.461 1.00 0.00 H new ATOM 100 N ILE A 8 23.641 67.849 62.235 1.00 0.00 N ATOM 101 CA ILE A 8 22.442 66.988 62.441 1.00 0.00 C ATOM 102 C ILE A 8 21.284 67.866 62.924 1.00 0.00 C ATOM 103 O ILE A 8 21.369 68.509 63.952 1.00 0.00 O ATOM 104 CB ILE A 8 22.762 65.920 63.490 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.617 64.833 62.844 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.468 65.293 64.014 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.074 65.003 63.279 1.00 0.00 C ATOM 0 H ILE A 8 24.055 68.223 63.089 1.00 0.00 H new ATOM 0 HA ILE A 8 22.164 66.498 61.508 1.00 0.00 H new ATOM 0 HB ILE A 8 23.298 66.380 64.320 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.252 63.848 63.135 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.541 64.893 61.758 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.707 64.535 64.760 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.847 66.065 64.468 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.927 64.832 63.188 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.684 64.227 62.818 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.435 65.983 62.966 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.142 64.921 64.364 1.00 0.00 H new ATOM 119 N SER A 9 20.207 67.906 62.190 1.00 0.00 N ATOM 120 CA SER A 9 19.053 68.755 62.611 1.00 0.00 C ATOM 121 C SER A 9 18.278 68.056 63.730 1.00 0.00 C ATOM 122 O SER A 9 18.521 66.907 64.044 1.00 0.00 O ATOM 123 CB SER A 9 18.122 68.994 61.421 1.00 0.00 C ATOM 124 OG SER A 9 18.836 69.667 60.393 1.00 0.00 O ATOM 0 H SER A 9 20.074 67.390 61.320 1.00 0.00 H new ATOM 0 HA SER A 9 19.430 69.712 62.973 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.736 68.044 61.050 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.262 69.588 61.731 1.00 0.00 H new ATOM 0 HG SER A 9 18.242 69.820 59.628 1.00 0.00 H new ATOM 130 N ALA A 10 17.346 68.743 64.334 1.00 0.00 N ATOM 131 CA ALA A 10 16.554 68.121 65.432 1.00 0.00 C ATOM 132 C ALA A 10 15.980 66.787 64.952 1.00 0.00 C ATOM 133 O ALA A 10 16.442 65.729 65.334 1.00 0.00 O ATOM 134 CB ALA A 10 15.410 69.056 65.829 1.00 0.00 C ATOM 0 H ALA A 10 17.099 69.708 64.114 1.00 0.00 H new ATOM 0 HA ALA A 10 17.199 67.950 66.294 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.830 68.601 66.632 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.819 70.007 66.170 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.764 69.227 64.968 1.00 0.00 H new ATOM 140 N ALA A 11 14.979 66.825 64.115 1.00 0.00 N ATOM 141 CA ALA A 11 14.383 65.556 63.611 1.00 0.00 C ATOM 142 C ALA A 11 15.499 64.668 63.062 1.00 0.00 C ATOM 143 O ALA A 11 15.364 63.464 62.971 1.00 0.00 O ATOM 144 CB ALA A 11 13.381 65.867 62.497 1.00 0.00 C ATOM 0 H ALA A 11 14.549 67.679 63.759 1.00 0.00 H new ATOM 0 HA ALA A 11 13.868 65.042 64.423 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.946 64.938 62.129 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.591 66.508 62.887 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.892 66.377 61.680 1.00 0.00 H new ATOM 150 N GLU A 12 16.605 65.258 62.703 1.00 0.00 N ATOM 151 CA GLU A 12 17.740 64.457 62.167 1.00 0.00 C ATOM 152 C GLU A 12 18.397 63.698 63.318 1.00 0.00 C ATOM 153 O GLU A 12 18.444 62.484 63.330 1.00 0.00 O ATOM 154 CB GLU A 12 18.762 65.397 61.528 1.00 0.00 C ATOM 155 CG GLU A 12 19.451 64.695 60.359 1.00 0.00 C ATOM 156 CD GLU A 12 20.166 65.738 59.499 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.675 66.693 60.066 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.195 65.568 58.288 1.00 0.00 O ATOM 0 H GLU A 12 16.772 66.263 62.758 1.00 0.00 H new ATOM 0 HA GLU A 12 17.378 63.752 61.419 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.268 66.304 61.179 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.502 65.702 62.268 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.165 63.960 60.730 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.718 64.153 59.761 1.00 0.00 H new ATOM 165 N ALA A 13 18.891 64.409 64.294 1.00 0.00 N ATOM 166 CA ALA A 13 19.533 63.735 65.454 1.00 0.00 C ATOM 167 C ALA A 13 18.615 62.618 65.924 1.00 0.00 C ATOM 168 O ALA A 13 19.049 61.533 66.258 1.00 0.00 O ATOM 169 CB ALA A 13 19.731 64.744 66.585 1.00 0.00 C ATOM 0 H ALA A 13 18.877 65.428 64.337 1.00 0.00 H new ATOM 0 HA ALA A 13 20.503 63.330 65.166 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.201 64.250 67.435 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.369 65.557 66.239 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.764 65.145 66.888 1.00 0.00 H new ATOM 175 N ALA A 14 17.340 62.873 65.932 1.00 0.00 N ATOM 176 CA ALA A 14 16.380 61.821 66.356 1.00 0.00 C ATOM 177 C ALA A 14 16.711 60.546 65.584 1.00 0.00 C ATOM 178 O ALA A 14 16.607 59.448 66.093 1.00 0.00 O ATOM 179 CB ALA A 14 14.951 62.263 66.033 1.00 0.00 C ATOM 0 H ALA A 14 16.921 63.763 65.664 1.00 0.00 H new ATOM 0 HA ALA A 14 16.456 61.648 67.429 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.251 61.488 66.346 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.728 63.189 66.563 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.855 62.427 64.960 1.00 0.00 H new ATOM 185 N ALA A 15 17.124 60.697 64.355 1.00 0.00 N ATOM 186 CA ALA A 15 17.484 59.512 63.531 1.00 0.00 C ATOM 187 C ALA A 15 18.978 59.229 63.694 1.00 0.00 C ATOM 188 O ALA A 15 19.425 58.105 63.574 1.00 0.00 O ATOM 189 CB ALA A 15 17.182 59.803 62.059 1.00 0.00 C ATOM 0 H ALA A 15 17.227 61.596 63.885 1.00 0.00 H new ATOM 0 HA ALA A 15 16.904 58.648 63.856 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.446 58.935 61.455 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.120 60.018 61.941 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.765 60.664 61.731 1.00 0.00 H new ATOM 195 N GLN A 16 19.756 60.244 63.967 1.00 0.00 N ATOM 196 CA GLN A 16 21.221 60.035 64.138 1.00 0.00 C ATOM 197 C GLN A 16 21.510 59.628 65.584 1.00 0.00 C ATOM 198 O GLN A 16 21.374 58.475 65.941 1.00 0.00 O ATOM 199 CB GLN A 16 21.979 61.331 63.809 1.00 0.00 C ATOM 200 CG GLN A 16 21.294 62.088 62.661 1.00 0.00 C ATOM 201 CD GLN A 16 20.711 61.100 61.642 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.409 60.236 61.149 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.453 61.192 61.307 1.00 0.00 N ATOM 0 H GLN A 16 19.439 61.207 64.078 1.00 0.00 H new ATOM 0 HA GLN A 16 21.552 59.247 63.461 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.023 61.966 64.694 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.007 61.096 63.533 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.501 62.722 63.057 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.012 62.745 62.170 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.867 61.917 61.721 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.056 60.539 60.632 1.00 0.00 H new HETATM 212 N NH2 A 17 21.902 60.534 66.439 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.220 66.829 58.200 1.00 0.00 LA