USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 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 :FLIP amide:sc= -8.93! C(o=-14!,f=-8.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.919 61.424 61.946 1.00 0.00 C HETATM 2 O ACE A 0 23.723 61.224 61.886 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.797 60.695 62.966 1.00 0.00 C HETATM 0 H1 ACE A 0 26.558 60.115 62.443 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.280 61.424 63.617 1.00 0.00 H new HETATM 0 H3 ACE A 0 25.180 60.026 63.565 1.00 0.00 H new ATOM 7 N ASP A 1 25.505 62.260 61.135 1.00 0.00 N ATOM 8 CA ASP A 1 24.703 62.992 60.115 1.00 0.00 C ATOM 9 C ASP A 1 23.897 61.987 59.289 1.00 0.00 C ATOM 10 O ASP A 1 24.411 60.981 58.843 1.00 0.00 O ATOM 11 CB ASP A 1 25.638 63.780 59.198 1.00 0.00 C ATOM 12 CG ASP A 1 24.881 64.961 58.590 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.663 64.946 58.640 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.533 65.861 58.088 1.00 0.00 O ATOM 0 H ASP A 1 26.504 62.468 61.134 1.00 0.00 H new ATOM 0 HA ASP A 1 24.022 63.683 60.612 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.500 64.138 59.761 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.020 63.133 58.408 1.00 0.00 H new ATOM 19 N LYS A 2 22.634 62.249 59.091 1.00 0.00 N ATOM 20 CA LYS A 2 21.792 61.304 58.303 1.00 0.00 C ATOM 21 C LYS A 2 22.208 61.338 56.831 1.00 0.00 C ATOM 22 O LYS A 2 22.416 60.314 56.212 1.00 0.00 O ATOM 23 CB LYS A 2 20.322 61.710 58.421 1.00 0.00 C ATOM 24 CG LYS A 2 19.433 60.516 58.065 1.00 0.00 C ATOM 25 CD LYS A 2 18.754 60.764 56.716 1.00 0.00 C ATOM 26 CE LYS A 2 17.421 60.016 56.674 1.00 0.00 C ATOM 27 NZ LYS A 2 16.302 60.999 56.618 1.00 0.00 N ATOM 0 H LYS A 2 22.149 63.076 59.440 1.00 0.00 H new ATOM 0 HA LYS A 2 21.928 60.295 58.693 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.107 62.048 59.435 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.110 62.546 57.755 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.031 59.606 58.021 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.681 60.366 58.840 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.589 61.832 56.570 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.399 60.427 55.904 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.387 59.360 55.804 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.319 59.383 57.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.395 60.491 56.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.332 61.607 57.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.397 61.585 55.764 1.00 0.00 H new ATOM 41 N ASP A 3 22.323 62.507 56.262 1.00 0.00 N ATOM 42 CA ASP A 3 22.717 62.601 54.828 1.00 0.00 C ATOM 43 C ASP A 3 24.194 62.987 54.720 1.00 0.00 C ATOM 44 O ASP A 3 24.755 63.035 53.643 1.00 0.00 O ATOM 45 CB ASP A 3 21.862 63.665 54.135 1.00 0.00 C ATOM 46 CG ASP A 3 20.396 63.486 54.535 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.059 63.843 55.652 1.00 0.00 O ATOM 48 OD2 ASP A 3 19.634 62.996 53.718 1.00 0.00 O ATOM 0 H ASP A 3 22.161 63.400 56.728 1.00 0.00 H new ATOM 0 HA ASP A 3 22.562 61.635 54.348 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.206 64.661 54.414 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.967 63.582 53.053 1.00 0.00 H new ATOM 53 N GLY A 4 24.831 63.267 55.824 1.00 0.00 N ATOM 54 CA GLY A 4 26.270 63.653 55.774 1.00 0.00 C ATOM 55 C GLY A 4 26.404 65.012 55.088 1.00 0.00 C ATOM 56 O GLY A 4 27.175 65.179 54.163 1.00 0.00 O ATOM 0 H GLY A 4 24.418 63.245 56.757 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.681 63.699 56.782 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.842 62.900 55.231 1.00 0.00 H new ATOM 60 N ASP A 5 25.654 65.983 55.530 1.00 0.00 N ATOM 61 CA ASP A 5 25.733 67.331 54.900 1.00 0.00 C ATOM 62 C ASP A 5 26.642 68.240 55.732 1.00 0.00 C ATOM 63 O ASP A 5 27.288 69.127 55.210 1.00 0.00 O ATOM 64 CB ASP A 5 24.331 67.939 54.823 1.00 0.00 C ATOM 65 CG ASP A 5 23.825 68.244 56.233 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.225 67.546 57.149 1.00 0.00 O ATOM 67 OD2 ASP A 5 23.044 69.171 56.373 1.00 0.00 O ATOM 0 H ASP A 5 24.990 65.902 56.300 1.00 0.00 H new ATOM 0 HA ASP A 5 26.145 67.236 53.895 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.352 68.852 54.228 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.651 67.249 54.323 1.00 0.00 H new ATOM 72 N GLY A 6 26.703 68.030 57.019 1.00 0.00 N ATOM 73 CA GLY A 6 27.579 68.891 57.865 1.00 0.00 C ATOM 74 C GLY A 6 27.137 68.816 59.329 1.00 0.00 C ATOM 75 O GLY A 6 27.951 68.701 60.224 1.00 0.00 O ATOM 0 H GLY A 6 26.188 67.305 57.519 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.616 68.569 57.773 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.534 69.923 57.516 1.00 0.00 H new ATOM 79 N TYR A 7 25.859 68.889 59.587 1.00 0.00 N ATOM 80 CA TYR A 7 25.388 68.831 61.001 1.00 0.00 C ATOM 81 C TYR A 7 24.091 68.021 61.090 1.00 0.00 C ATOM 82 O TYR A 7 23.537 67.604 60.091 1.00 0.00 O ATOM 83 CB TYR A 7 25.135 70.252 61.508 1.00 0.00 C ATOM 84 CG TYR A 7 26.455 70.930 61.790 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.162 70.625 62.959 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.973 71.863 60.883 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.385 71.253 63.222 1.00 0.00 C ATOM 88 CE2 TYR A 7 28.196 72.490 61.145 1.00 0.00 C ATOM 89 CZ TYR A 7 28.902 72.186 62.315 1.00 0.00 C ATOM 90 OH TYR A 7 30.108 72.805 62.574 1.00 0.00 O ATOM 0 H TYR A 7 25.125 68.986 58.885 1.00 0.00 H new ATOM 0 HA TYR A 7 26.151 68.350 61.613 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.574 70.820 60.766 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.528 70.224 62.413 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.764 69.905 63.658 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.428 72.099 59.981 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.930 71.018 64.124 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.595 73.209 60.445 1.00 0.00 H new ATOM 0 HH TYR A 7 30.322 73.422 61.844 1.00 0.00 H new ATOM 100 N ILE A 8 23.605 67.802 62.285 1.00 0.00 N ATOM 101 CA ILE A 8 22.343 67.026 62.458 1.00 0.00 C ATOM 102 C ILE A 8 21.225 67.977 62.888 1.00 0.00 C ATOM 103 O ILE A 8 21.379 68.756 63.807 1.00 0.00 O ATOM 104 CB ILE A 8 22.546 65.951 63.530 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.482 64.878 62.983 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.203 65.303 63.888 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.935 65.289 63.228 1.00 0.00 C ATOM 0 H ILE A 8 24.031 68.130 63.152 1.00 0.00 H new ATOM 0 HA ILE A 8 22.074 66.547 61.517 1.00 0.00 H new ATOM 0 HB ILE A 8 22.973 66.410 64.422 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.278 63.923 63.466 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.308 64.739 61.916 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.359 64.540 64.651 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.522 66.064 64.269 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.772 64.844 62.998 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.601 64.521 62.836 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.136 66.235 62.724 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.105 65.405 64.298 1.00 0.00 H new ATOM 119 N SER A 9 20.100 67.918 62.233 1.00 0.00 N ATOM 120 CA SER A 9 18.971 68.819 62.606 1.00 0.00 C ATOM 121 C SER A 9 18.131 68.165 63.706 1.00 0.00 C ATOM 122 O SER A 9 18.456 67.105 64.201 1.00 0.00 O ATOM 123 CB SER A 9 18.088 69.071 61.384 1.00 0.00 C ATOM 124 OG SER A 9 18.865 69.672 60.361 1.00 0.00 O ATOM 0 H SER A 9 19.912 67.285 61.455 1.00 0.00 H new ATOM 0 HA SER A 9 19.375 69.765 62.967 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.662 68.133 61.029 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.254 69.719 61.651 1.00 0.00 H new ATOM 0 HG SER A 9 18.302 69.834 59.575 1.00 0.00 H new ATOM 130 N ALA A 10 17.048 68.789 64.089 1.00 0.00 N ATOM 131 CA ALA A 10 16.185 68.201 65.152 1.00 0.00 C ATOM 132 C ALA A 10 15.608 66.875 64.655 1.00 0.00 C ATOM 133 O ALA A 10 16.005 65.813 65.091 1.00 0.00 O ATOM 134 CB ALA A 10 15.043 69.167 65.474 1.00 0.00 C ATOM 0 H ALA A 10 16.725 69.680 63.711 1.00 0.00 H new ATOM 0 HA ALA A 10 16.776 68.029 66.051 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.411 68.737 66.252 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.455 70.114 65.823 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.448 69.339 64.577 1.00 0.00 H new ATOM 140 N ALA A 11 14.678 66.928 63.739 1.00 0.00 N ATOM 141 CA ALA A 11 14.085 65.668 63.210 1.00 0.00 C ATOM 142 C ALA A 11 15.210 64.765 62.702 1.00 0.00 C ATOM 143 O ALA A 11 15.047 63.569 62.561 1.00 0.00 O ATOM 144 CB ALA A 11 13.132 65.995 62.059 1.00 0.00 C ATOM 0 H ALA A 11 14.305 67.787 63.336 1.00 0.00 H new ATOM 0 HA ALA A 11 13.532 65.160 64.000 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.698 65.073 61.672 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.336 66.647 62.420 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.681 66.499 61.264 1.00 0.00 H new ATOM 150 N GLU A 12 16.352 65.332 62.431 1.00 0.00 N ATOM 151 CA GLU A 12 17.496 64.518 61.938 1.00 0.00 C ATOM 152 C GLU A 12 18.096 63.744 63.108 1.00 0.00 C ATOM 153 O GLU A 12 18.112 62.530 63.120 1.00 0.00 O ATOM 154 CB GLU A 12 18.556 65.445 61.352 1.00 0.00 C ATOM 155 CG GLU A 12 19.325 64.722 60.248 1.00 0.00 C ATOM 156 CD GLU A 12 20.123 65.746 59.441 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.641 66.674 60.045 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.201 65.588 58.233 1.00 0.00 O ATOM 0 H GLU A 12 16.542 66.329 62.530 1.00 0.00 H new ATOM 0 HA GLU A 12 17.153 63.823 61.172 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.085 66.343 60.951 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.243 65.767 62.135 1.00 0.00 H new ATOM 0 HG2 GLU A 12 19.995 63.980 60.681 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.634 64.186 59.597 1.00 0.00 H new ATOM 165 N ALA A 13 18.580 64.445 64.100 1.00 0.00 N ATOM 166 CA ALA A 13 19.170 63.764 65.284 1.00 0.00 C ATOM 167 C ALA A 13 18.266 62.606 65.671 1.00 0.00 C ATOM 168 O ALA A 13 18.713 61.553 66.079 1.00 0.00 O ATOM 169 CB ALA A 13 19.243 64.749 66.448 1.00 0.00 C ATOM 0 H ALA A 13 18.591 65.464 64.138 1.00 0.00 H new ATOM 0 HA ALA A 13 20.171 63.403 65.049 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.675 64.253 67.317 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.866 65.598 66.168 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.240 65.100 66.691 1.00 0.00 H new ATOM 175 N ALA A 14 16.989 62.800 65.530 1.00 0.00 N ATOM 176 CA ALA A 14 16.030 61.716 65.872 1.00 0.00 C ATOM 177 C ALA A 14 16.483 60.441 65.168 1.00 0.00 C ATOM 178 O ALA A 14 16.429 59.357 65.715 1.00 0.00 O ATOM 179 CB ALA A 14 14.627 62.098 65.395 1.00 0.00 C ATOM 0 H ALA A 14 16.565 63.664 65.192 1.00 0.00 H new ATOM 0 HA ALA A 14 16.003 61.563 66.951 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.927 61.301 65.647 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.316 63.022 65.882 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.637 62.243 64.315 1.00 0.00 H new ATOM 185 N ALA A 15 16.944 60.571 63.956 1.00 0.00 N ATOM 186 CA ALA A 15 17.420 59.379 63.204 1.00 0.00 C ATOM 187 C ALA A 15 18.920 59.202 63.452 1.00 0.00 C ATOM 188 O ALA A 15 19.480 58.151 63.212 1.00 0.00 O ATOM 189 CB ALA A 15 17.170 59.581 61.707 1.00 0.00 C ATOM 0 H ALA A 15 17.012 61.455 63.452 1.00 0.00 H new ATOM 0 HA ALA A 15 16.882 58.493 63.540 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.520 58.706 61.158 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.103 59.717 61.531 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.709 60.464 61.364 1.00 0.00 H new ATOM 195 N GLN A 16 19.574 60.226 63.936 1.00 0.00 N ATOM 196 CA GLN A 16 21.035 60.118 64.205 1.00 0.00 C ATOM 197 C GLN A 16 21.253 59.723 65.667 1.00 0.00 C ATOM 198 O GLN A 16 20.691 58.752 66.134 1.00 0.00 O ATOM 199 CB GLN A 16 21.715 61.468 63.934 1.00 0.00 C ATOM 200 CG GLN A 16 21.076 62.162 62.723 1.00 0.00 C ATOM 201 CD GLN A 16 20.691 61.129 61.659 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.445 61.028 61.288 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.533 60.408 61.162 1.00 0.00 N flip ATOM 0 H GLN A 16 19.158 61.131 64.156 1.00 0.00 H new ATOM 0 HA GLN A 16 21.467 59.360 63.551 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.630 62.107 64.813 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.779 61.315 63.753 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.192 62.716 63.038 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.773 62.886 62.301 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.508 60.487 61.452 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.265 59.724 60.455 1.00 0.00 H new HETATM 212 N NH2 A 17 22.016 60.463 66.424 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.223 66.838 58.210 1.00 0.00 LA