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= -10.3! C(o=-10!,f=-7.2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.784 61.083 61.615 1.00 0.00 C HETATM 2 O ACE A 0 23.599 60.898 61.425 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.603 60.138 62.497 1.00 0.00 C HETATM 0 H1 ACE A 0 26.409 59.699 61.909 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.025 60.695 63.333 1.00 0.00 H new HETATM 0 H3 ACE A 0 24.959 59.346 62.878 1.00 0.00 H new ATOM 7 N ASP A 1 25.408 62.091 61.070 1.00 0.00 N ATOM 8 CA ASP A 1 24.667 63.044 60.197 1.00 0.00 C ATOM 9 C ASP A 1 23.962 62.270 59.081 1.00 0.00 C ATOM 10 O ASP A 1 24.556 61.450 58.410 1.00 0.00 O ATOM 11 CB ASP A 1 25.651 64.039 59.580 1.00 0.00 C ATOM 12 CG ASP A 1 24.884 65.054 58.733 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.673 64.935 58.652 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.520 65.934 58.178 1.00 0.00 O ATOM 0 H ASP A 1 26.400 62.296 61.192 1.00 0.00 H new ATOM 0 HA ASP A 1 23.928 63.582 60.791 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.208 64.551 60.365 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.380 63.512 58.964 1.00 0.00 H new ATOM 19 N LYS A 2 22.698 62.522 58.879 1.00 0.00 N ATOM 20 CA LYS A 2 21.956 61.798 57.807 1.00 0.00 C ATOM 21 C LYS A 2 22.295 62.404 56.442 1.00 0.00 C ATOM 22 O LYS A 2 22.221 61.742 55.425 1.00 0.00 O ATOM 23 CB LYS A 2 20.451 61.919 58.059 1.00 0.00 C ATOM 24 CG LYS A 2 19.687 61.459 56.814 1.00 0.00 C ATOM 25 CD LYS A 2 18.502 60.588 57.231 1.00 0.00 C ATOM 26 CE LYS A 2 18.827 59.119 56.957 1.00 0.00 C ATOM 27 NZ LYS A 2 19.091 58.420 58.246 1.00 0.00 N ATOM 0 H LYS A 2 22.147 63.197 59.409 1.00 0.00 H new ATOM 0 HA LYS A 2 22.245 60.747 57.816 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.165 61.313 58.919 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.193 62.951 58.297 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.335 62.324 56.251 1.00 0.00 H new ATOM 0 HG3 LYS A 2 20.350 60.898 56.155 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.286 60.732 58.290 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.609 60.883 56.680 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.996 58.643 56.436 1.00 0.00 H new ATOM 0 HE3 LYS A 2 19.697 59.043 56.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 19.312 57.421 58.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 19.897 58.869 58.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.249 58.481 58.853 1.00 0.00 H new ATOM 41 N ASP A 3 22.662 63.657 56.406 1.00 0.00 N ATOM 42 CA ASP A 3 23.000 64.296 55.103 1.00 0.00 C ATOM 43 C ASP A 3 24.512 64.228 54.874 1.00 0.00 C ATOM 44 O ASP A 3 25.022 64.729 53.892 1.00 0.00 O ATOM 45 CB ASP A 3 22.552 65.761 55.118 1.00 0.00 C ATOM 46 CG ASP A 3 21.026 65.830 55.208 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.375 65.157 54.426 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.534 66.556 56.056 1.00 0.00 O ATOM 0 H ASP A 3 22.742 64.264 57.222 1.00 0.00 H new ATOM 0 HA ASP A 3 22.487 63.768 54.299 1.00 0.00 H new ATOM 0 HB2 ASP A 3 23.000 66.280 55.965 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.896 66.266 54.216 1.00 0.00 H new ATOM 53 N GLY A 4 25.233 63.611 55.770 1.00 0.00 N ATOM 54 CA GLY A 4 26.711 63.514 55.597 1.00 0.00 C ATOM 55 C GLY A 4 27.301 64.918 55.459 1.00 0.00 C ATOM 56 O GLY A 4 28.335 65.111 54.849 1.00 0.00 O ATOM 0 H GLY A 4 24.864 63.171 56.613 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.155 63.004 56.452 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.946 62.921 54.714 1.00 0.00 H new ATOM 60 N ASP A 5 26.651 65.902 56.018 1.00 0.00 N ATOM 61 CA ASP A 5 27.173 67.294 55.915 1.00 0.00 C ATOM 62 C ASP A 5 27.940 67.651 57.193 1.00 0.00 C ATOM 63 O ASP A 5 28.712 68.588 57.223 1.00 0.00 O ATOM 64 CB ASP A 5 26.001 68.262 55.730 1.00 0.00 C ATOM 65 CG ASP A 5 25.165 68.305 57.010 1.00 0.00 C ATOM 66 OD1 ASP A 5 25.486 69.105 57.873 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.221 67.539 57.109 1.00 0.00 O ATOM 0 H ASP A 5 25.781 65.802 56.541 1.00 0.00 H new ATOM 0 HA ASP A 5 27.845 67.369 55.060 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.373 69.259 55.493 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.383 67.944 54.890 1.00 0.00 H new ATOM 72 N GLY A 6 27.735 66.909 58.247 1.00 0.00 N ATOM 73 CA GLY A 6 28.454 67.203 59.520 1.00 0.00 C ATOM 74 C GLY A 6 27.502 67.879 60.508 1.00 0.00 C ATOM 75 O GLY A 6 27.824 68.065 61.665 1.00 0.00 O ATOM 0 H GLY A 6 27.100 66.111 58.282 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.844 66.280 59.950 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.309 67.850 59.324 1.00 0.00 H new ATOM 79 N TYR A 7 26.333 68.249 60.065 1.00 0.00 N ATOM 80 CA TYR A 7 25.366 68.912 60.984 1.00 0.00 C ATOM 81 C TYR A 7 24.098 68.064 61.101 1.00 0.00 C ATOM 82 O TYR A 7 23.550 67.605 60.115 1.00 0.00 O ATOM 83 CB TYR A 7 24.996 70.294 60.437 1.00 0.00 C ATOM 84 CG TYR A 7 26.217 71.183 60.417 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.186 71.020 59.420 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.375 72.175 61.391 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.315 71.849 59.399 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.503 73.005 61.369 1.00 0.00 C ATOM 89 CZ TYR A 7 28.472 72.842 60.372 1.00 0.00 C ATOM 90 OH TYR A 7 29.583 73.661 60.350 1.00 0.00 O ATOM 0 H TYR A 7 26.005 68.121 59.108 1.00 0.00 H new ATOM 0 HA TYR A 7 25.827 69.018 61.966 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.588 70.199 59.431 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.219 70.743 61.055 1.00 0.00 H new ATOM 0 HD1 TYR A 7 27.063 70.255 58.667 1.00 0.00 H new ATOM 0 HD2 TYR A 7 25.627 72.301 62.160 1.00 0.00 H new ATOM 0 HE1 TYR A 7 29.064 71.722 58.632 1.00 0.00 H new ATOM 0 HE2 TYR A 7 27.625 73.771 62.121 1.00 0.00 H new ATOM 0 HH TYR A 7 29.536 74.296 61.095 1.00 0.00 H new ATOM 100 N ILE A 8 23.624 67.867 62.303 1.00 0.00 N ATOM 101 CA ILE A 8 22.384 67.067 62.509 1.00 0.00 C ATOM 102 C ILE A 8 21.264 68.012 62.950 1.00 0.00 C ATOM 103 O ILE A 8 21.403 68.740 63.912 1.00 0.00 O ATOM 104 CB ILE A 8 22.626 66.017 63.596 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.507 64.899 63.036 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.289 65.422 64.047 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.878 64.936 63.713 1.00 0.00 C ATOM 0 H ILE A 8 24.048 68.230 63.157 1.00 0.00 H new ATOM 0 HA ILE A 8 22.106 66.563 61.583 1.00 0.00 H new ATOM 0 HB ILE A 8 23.121 66.488 64.445 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.034 63.931 63.203 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.619 65.017 61.958 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.466 64.675 64.821 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.654 66.214 64.445 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.794 64.953 63.197 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.503 64.138 63.312 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.352 65.899 63.523 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.757 64.797 64.787 1.00 0.00 H new ATOM 119 N SER A 9 20.160 68.015 62.257 1.00 0.00 N ATOM 120 CA SER A 9 19.044 68.927 62.646 1.00 0.00 C ATOM 121 C SER A 9 18.279 68.336 63.834 1.00 0.00 C ATOM 122 O SER A 9 18.641 67.308 64.369 1.00 0.00 O ATOM 123 CB SER A 9 18.094 69.107 61.462 1.00 0.00 C ATOM 124 OG SER A 9 18.817 69.643 60.363 1.00 0.00 O ATOM 0 H SER A 9 19.981 67.429 61.442 1.00 0.00 H new ATOM 0 HA SER A 9 19.455 69.895 62.932 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.649 68.150 61.188 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.276 69.773 61.735 1.00 0.00 H new ATOM 0 HG SER A 9 18.213 69.759 59.600 1.00 0.00 H new ATOM 130 N ALA A 10 17.223 68.984 64.251 1.00 0.00 N ATOM 131 CA ALA A 10 16.434 68.465 65.405 1.00 0.00 C ATOM 132 C ALA A 10 15.842 67.101 65.045 1.00 0.00 C ATOM 133 O ALA A 10 16.177 66.093 65.635 1.00 0.00 O ATOM 134 CB ALA A 10 15.301 69.443 65.729 1.00 0.00 C ATOM 0 H ALA A 10 16.873 69.850 63.842 1.00 0.00 H new ATOM 0 HA ALA A 10 17.085 68.361 66.273 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.724 69.064 66.572 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.722 70.416 65.985 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.650 69.546 64.861 1.00 0.00 H new ATOM 140 N ALA A 11 14.965 67.060 64.080 1.00 0.00 N ATOM 141 CA ALA A 11 14.355 65.760 63.682 1.00 0.00 C ATOM 142 C ALA A 11 15.437 64.849 63.098 1.00 0.00 C ATOM 143 O ALA A 11 15.277 63.647 63.015 1.00 0.00 O ATOM 144 CB ALA A 11 13.274 66.008 62.629 1.00 0.00 C ATOM 0 H ALA A 11 14.644 67.870 63.550 1.00 0.00 H new ATOM 0 HA ALA A 11 13.910 65.283 64.555 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.826 65.058 62.336 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.505 66.659 63.044 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.719 66.484 61.755 1.00 0.00 H new ATOM 150 N GLU A 12 16.540 65.414 62.693 1.00 0.00 N ATOM 151 CA GLU A 12 17.635 64.587 62.116 1.00 0.00 C ATOM 152 C GLU A 12 18.303 63.784 63.232 1.00 0.00 C ATOM 153 O GLU A 12 18.390 62.573 63.175 1.00 0.00 O ATOM 154 CB GLU A 12 18.666 65.506 61.463 1.00 0.00 C ATOM 155 CG GLU A 12 19.381 64.761 60.337 1.00 0.00 C ATOM 156 CD GLU A 12 20.155 65.766 59.485 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.679 66.711 60.056 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.211 65.579 58.278 1.00 0.00 O ATOM 0 H GLU A 12 16.730 66.415 62.737 1.00 0.00 H new ATOM 0 HA GLU A 12 17.228 63.904 61.370 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.176 66.396 61.069 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.389 65.843 62.206 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.061 64.017 60.751 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.658 64.225 59.722 1.00 0.00 H new ATOM 165 N ALA A 13 18.766 64.451 64.252 1.00 0.00 N ATOM 166 CA ALA A 13 19.418 63.732 65.379 1.00 0.00 C ATOM 167 C ALA A 13 18.508 62.595 65.824 1.00 0.00 C ATOM 168 O ALA A 13 18.952 61.508 66.133 1.00 0.00 O ATOM 169 CB ALA A 13 19.624 64.698 66.545 1.00 0.00 C ATOM 0 H ALA A 13 18.720 65.465 64.353 1.00 0.00 H new ATOM 0 HA ALA A 13 20.383 63.337 65.060 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.102 64.173 67.372 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.258 65.525 66.225 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.659 65.086 66.871 1.00 0.00 H new ATOM 175 N ALA A 14 17.230 62.841 65.848 1.00 0.00 N ATOM 176 CA ALA A 14 16.280 61.774 66.259 1.00 0.00 C ATOM 177 C ALA A 14 16.626 60.505 65.486 1.00 0.00 C ATOM 178 O ALA A 14 16.510 59.403 65.985 1.00 0.00 O ATOM 179 CB ALA A 14 14.847 62.202 65.932 1.00 0.00 C ATOM 0 H ALA A 14 16.803 63.734 65.601 1.00 0.00 H new ATOM 0 HA ALA A 14 16.356 61.596 67.332 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.155 61.417 66.235 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.610 63.121 66.468 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.754 62.373 64.860 1.00 0.00 H new ATOM 185 N ALA A 15 17.062 60.663 64.267 1.00 0.00 N ATOM 186 CA ALA A 15 17.435 59.482 63.443 1.00 0.00 C ATOM 187 C ALA A 15 18.927 59.202 63.619 1.00 0.00 C ATOM 188 O ALA A 15 19.356 58.066 63.665 1.00 0.00 O ATOM 189 CB ALA A 15 17.149 59.780 61.969 1.00 0.00 C ATOM 0 H ALA A 15 17.176 61.565 63.805 1.00 0.00 H new ATOM 0 HA ALA A 15 16.855 58.615 63.759 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.422 58.916 61.363 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.088 59.993 61.840 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.734 60.644 61.652 1.00 0.00 H new ATOM 195 N GLN A 16 19.723 60.234 63.714 1.00 0.00 N ATOM 196 CA GLN A 16 21.190 60.032 63.881 1.00 0.00 C ATOM 197 C GLN A 16 21.475 59.489 65.282 1.00 0.00 C ATOM 198 O GLN A 16 21.981 58.394 65.429 1.00 0.00 O ATOM 199 CB GLN A 16 21.929 61.367 63.686 1.00 0.00 C ATOM 200 CG GLN A 16 21.257 62.215 62.592 1.00 0.00 C ATOM 201 CD GLN A 16 20.670 61.319 61.496 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.361 60.496 60.930 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.413 61.446 61.173 1.00 0.00 N ATOM 0 H GLN A 16 19.420 61.207 63.683 1.00 0.00 H new ATOM 0 HA GLN A 16 21.540 59.318 63.135 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.940 61.921 64.625 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.968 61.176 63.416 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.468 62.825 63.031 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.985 62.900 62.157 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.832 62.137 61.648 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.011 60.854 60.446 1.00 0.00 H new HETATM 212 N NH2 A 17 21.206 60.228 66.324 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.244 66.833 58.219 1.00 0.00 LA