USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 87 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.297 K(o=-0.3,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 3.070 2.244 -1.615 1.00 14.24 N ATOM 9 CA LEU A 2 3.725 3.443 -2.128 1.00 34.43 C ATOM 10 C LEU A 2 3.812 4.519 -1.050 1.00 64.33 C ATOM 11 O LEU A 2 4.623 5.441 -1.144 1.00 32.12 O ATOM 12 CB LEU A 2 2.967 3.981 -3.342 1.00 53.43 C ATOM 13 CG LEU A 2 3.751 4.033 -4.654 1.00 10.21 C ATOM 14 CD1 LEU A 2 5.065 4.774 -4.461 1.00 40.13 C ATOM 15 CD2 LEU A 2 4.001 2.628 -5.181 1.00 62.15 C ATOM 0 HA LEU A 2 4.737 3.174 -2.429 1.00 34.43 H new ATOM 0 HB2 LEU A 2 2.082 3.364 -3.495 1.00 53.43 H new ATOM 0 HB3 LEU A 2 2.618 4.987 -3.111 1.00 53.43 H new ATOM 0 HG LEU A 2 3.157 4.575 -5.390 1.00 10.21 H new ATOM 0 HD11 LEU A 2 5.609 4.801 -5.405 1.00 40.13 H new ATOM 0 HD12 LEU A 2 4.863 5.792 -4.129 1.00 40.13 H new ATOM 0 HD13 LEU A 2 5.666 4.260 -3.710 1.00 40.13 H new ATOM 0 HD21 LEU A 2 4.560 2.684 -6.115 1.00 62.15 H new ATOM 0 HD22 LEU A 2 4.575 2.061 -4.448 1.00 62.15 H new ATOM 0 HD23 LEU A 2 3.047 2.131 -5.358 1.00 62.15 H new ATOM 27 N PHE A 3 2.974 4.394 -0.027 1.00 25.45 N ATOM 28 CA PHE A 3 2.958 5.355 1.070 1.00 62.20 C ATOM 29 C PHE A 3 3.898 4.918 2.190 1.00 40.20 C ATOM 30 O PHE A 3 4.412 5.745 2.942 1.00 52.30 O ATOM 31 CB PHE A 3 1.537 5.515 1.615 1.00 43.13 C ATOM 32 CG PHE A 3 1.491 5.882 3.070 1.00 3.43 C ATOM 33 CD1 PHE A 3 1.503 7.211 3.464 1.00 65.02 C ATOM 34 CD2 PHE A 3 1.435 4.899 4.045 1.00 2.41 C ATOM 35 CE1 PHE A 3 1.462 7.552 4.803 1.00 70.54 C ATOM 36 CE2 PHE A 3 1.393 5.234 5.386 1.00 41.05 C ATOM 37 CZ PHE A 3 1.405 6.562 5.765 1.00 64.04 C ATOM 0 H PHE A 3 2.297 3.637 0.066 1.00 25.45 H new ATOM 0 HA PHE A 3 3.302 6.315 0.684 1.00 62.20 H new ATOM 0 HB2 PHE A 3 1.020 6.282 1.039 1.00 43.13 H new ATOM 0 HB3 PHE A 3 0.992 4.583 1.466 1.00 43.13 H new ATOM 0 HD1 PHE A 3 1.545 7.989 2.716 1.00 65.02 H new ATOM 0 HD2 PHE A 3 1.424 3.859 3.754 1.00 2.41 H new ATOM 0 HE1 PHE A 3 1.475 8.591 5.097 1.00 70.54 H new ATOM 0 HE2 PHE A 3 1.351 4.458 6.136 1.00 41.05 H new ATOM 0 HZ PHE A 3 1.370 6.826 6.812 1.00 64.04 H new ATOM 47 N GLY A 4 4.118 3.611 2.295 1.00 74.14 N ATOM 48 CA GLY A 4 4.994 3.086 3.325 1.00 2.01 C ATOM 49 C GLY A 4 6.427 2.943 2.850 1.00 14.03 C ATOM 50 O GLY A 4 7.348 2.826 3.659 1.00 53.23 O ATOM 0 H GLY A 4 3.705 2.906 1.684 1.00 74.14 H new ATOM 0 HA2 GLY A 4 4.966 3.746 4.192 1.00 2.01 H new ATOM 0 HA3 GLY A 4 4.624 2.114 3.652 1.00 2.01 H new ATOM 54 N VAL A 5 6.616 2.950 1.535 1.00 51.44 N ATOM 55 CA VAL A 5 7.946 2.820 0.953 1.00 64.12 C ATOM 56 C VAL A 5 8.628 4.178 0.831 1.00 64.12 C ATOM 57 O VAL A 5 9.856 4.266 0.780 1.00 0.21 O ATOM 58 CB VAL A 5 7.889 2.160 -0.438 1.00 32.24 C ATOM 59 CG1 VAL A 5 9.279 2.082 -1.050 1.00 51.52 C ATOM 60 CG2 VAL A 5 7.260 0.778 -0.345 1.00 63.41 C ATOM 0 H VAL A 5 5.864 3.044 0.852 1.00 51.44 H new ATOM 0 HA VAL A 5 8.524 2.185 1.625 1.00 64.12 H new ATOM 0 HB VAL A 5 7.267 2.775 -1.088 1.00 32.24 H new ATOM 0 HG11 VAL A 5 9.218 1.613 -2.032 1.00 51.52 H new ATOM 0 HG12 VAL A 5 9.688 3.087 -1.153 1.00 51.52 H new ATOM 0 HG13 VAL A 5 9.928 1.490 -0.405 1.00 51.52 H new ATOM 0 HG21 VAL A 5 7.227 0.326 -1.336 1.00 63.41 H new ATOM 0 HG22 VAL A 5 7.854 0.152 0.320 1.00 63.41 H new ATOM 0 HG23 VAL A 5 6.247 0.865 0.048 1.00 63.41 H new ATOM 70 N LEU A 6 7.825 5.235 0.785 1.00 63.15 N ATOM 71 CA LEU A 6 8.351 6.591 0.669 1.00 70.20 C ATOM 72 C LEU A 6 8.562 7.212 2.046 1.00 42.10 C ATOM 73 O LEU A 6 9.551 7.907 2.279 1.00 15.22 O ATOM 74 CB LEU A 6 7.399 7.460 -0.155 1.00 33.35 C ATOM 75 CG LEU A 6 7.307 8.930 0.256 1.00 33.21 C ATOM 76 CD1 LEU A 6 8.659 9.610 0.111 1.00 40.20 C ATOM 77 CD2 LEU A 6 6.253 9.650 -0.573 1.00 4.21 C ATOM 0 H LEU A 6 6.807 5.180 0.826 1.00 63.15 H new ATOM 0 HA LEU A 6 9.315 6.539 0.163 1.00 70.20 H new ATOM 0 HB2 LEU A 6 7.709 7.414 -1.199 1.00 33.35 H new ATOM 0 HB3 LEU A 6 6.401 7.025 -0.099 1.00 33.35 H new ATOM 0 HG LEU A 6 7.011 8.977 1.304 1.00 33.21 H new ATOM 0 HD11 LEU A 6 8.574 10.655 0.408 1.00 40.20 H new ATOM 0 HD12 LEU A 6 9.388 9.110 0.748 1.00 40.20 H new ATOM 0 HD13 LEU A 6 8.985 9.553 -0.927 1.00 40.20 H new ATOM 0 HD21 LEU A 6 6.201 10.695 -0.267 1.00 4.21 H new ATOM 0 HD22 LEU A 6 6.519 9.594 -1.628 1.00 4.21 H new ATOM 0 HD23 LEU A 6 5.283 9.178 -0.418 1.00 4.21 H new ATOM 89 N ALA A 7 7.628 6.955 2.955 1.00 33.22 N ATOM 90 CA ALA A 7 7.714 7.485 4.310 1.00 14.02 C ATOM 91 C ALA A 7 8.787 6.761 5.116 1.00 33.11 C ATOM 92 O ALA A 7 9.325 7.303 6.081 1.00 2.33 O ATOM 93 CB ALA A 7 6.365 7.376 5.006 1.00 11.30 C ATOM 0 H ALA A 7 6.803 6.383 2.778 1.00 33.22 H new ATOM 0 HA ALA A 7 7.993 8.537 4.245 1.00 14.02 H new ATOM 0 HB1 ALA A 7 6.444 7.775 6.017 1.00 11.30 H new ATOM 0 HB2 ALA A 7 5.621 7.945 4.448 1.00 11.30 H new ATOM 0 HB3 ALA A 7 6.063 6.330 5.052 1.00 11.30 H new ATOM 99 N LYS A 8 9.093 5.532 4.714 1.00 21.04 N ATOM 100 CA LYS A 8 10.103 4.732 5.398 1.00 15.33 C ATOM 101 C LYS A 8 11.445 5.456 5.423 1.00 41.01 C ATOM 102 O LYS A 8 12.182 5.386 6.407 1.00 73.52 O ATOM 103 CB LYS A 8 10.256 3.373 4.713 1.00 64.23 C ATOM 104 CG LYS A 8 9.959 2.195 5.624 1.00 34.21 C ATOM 105 CD LYS A 8 11.029 2.030 6.690 1.00 61.43 C ATOM 106 CE LYS A 8 10.789 0.787 7.533 1.00 30.20 C ATOM 107 NZ LYS A 8 12.066 0.148 7.955 1.00 20.23 N ATOM 0 H LYS A 8 8.656 5.068 3.918 1.00 21.04 H new ATOM 0 HA LYS A 8 9.775 4.578 6.426 1.00 15.33 H new ATOM 0 HB2 LYS A 8 9.589 3.333 3.852 1.00 64.23 H new ATOM 0 HB3 LYS A 8 11.273 3.280 4.333 1.00 64.23 H new ATOM 0 HG2 LYS A 8 8.989 2.338 6.100 1.00 34.21 H new ATOM 0 HG3 LYS A 8 9.892 1.283 5.031 1.00 34.21 H new ATOM 0 HD2 LYS A 8 12.009 1.966 6.217 1.00 61.43 H new ATOM 0 HD3 LYS A 8 11.042 2.910 7.333 1.00 61.43 H new ATOM 0 HE2 LYS A 8 10.207 1.053 8.415 1.00 30.20 H new ATOM 0 HE3 LYS A 8 10.195 0.071 6.964 1.00 30.20 H new ATOM 0 HZ1 LYS A 8 11.860 -0.695 8.527 1.00 20.23 H new ATOM 0 HZ2 LYS A 8 12.610 -0.129 7.113 1.00 20.23 H new ATOM 0 HZ3 LYS A 8 12.621 0.822 8.520 1.00 20.23 H new ATOM 121 N VAL A 9 11.757 6.153 4.335 1.00 73.13 N ATOM 122 CA VAL A 9 13.009 6.892 4.233 1.00 64.23 C ATOM 123 C VAL A 9 12.959 8.175 5.054 1.00 11.11 C ATOM 124 O VAL A 9 13.919 8.523 5.740 1.00 2.15 O ATOM 125 CB VAL A 9 13.336 7.244 2.769 1.00 14.53 C ATOM 126 CG1 VAL A 9 14.731 7.840 2.662 1.00 51.43 C ATOM 127 CG2 VAL A 9 13.202 6.015 1.883 1.00 1.31 C ATOM 0 H VAL A 9 11.159 6.221 3.511 1.00 73.13 H new ATOM 0 HA VAL A 9 13.792 6.243 4.626 1.00 64.23 H new ATOM 0 HB VAL A 9 12.621 7.991 2.424 1.00 14.53 H new ATOM 0 HG11 VAL A 9 14.944 8.082 1.621 1.00 51.43 H new ATOM 0 HG12 VAL A 9 14.786 8.747 3.264 1.00 51.43 H new ATOM 0 HG13 VAL A 9 15.464 7.119 3.024 1.00 51.43 H new ATOM 0 HG21 VAL A 9 13.437 6.282 0.853 1.00 1.31 H new ATOM 0 HG22 VAL A 9 13.892 5.244 2.224 1.00 1.31 H new ATOM 0 HG23 VAL A 9 12.181 5.637 1.937 1.00 1.31 H new ATOM 137 N ALA A 10 11.832 8.875 4.979 1.00 14.13 N ATOM 138 CA ALA A 10 11.654 10.119 5.718 1.00 43.11 C ATOM 139 C ALA A 10 11.969 9.929 7.198 1.00 64.43 C ATOM 140 O ALA A 10 12.414 10.857 7.872 1.00 55.31 O ATOM 141 CB ALA A 10 10.236 10.640 5.541 1.00 12.22 C ATOM 0 H ALA A 10 11.028 8.602 4.414 1.00 14.13 H new ATOM 0 HA ALA A 10 12.352 10.854 5.317 1.00 43.11 H new ATOM 0 HB1 ALA A 10 10.118 11.569 6.098 1.00 12.22 H new ATOM 0 HB2 ALA A 10 10.045 10.824 4.484 1.00 12.22 H new ATOM 0 HB3 ALA A 10 9.527 9.900 5.914 1.00 12.22 H new ATOM 147 N ALA A 11 11.736 8.719 7.697 1.00 40.13 N ATOM 148 CA ALA A 11 11.996 8.407 9.096 1.00 4.05 C ATOM 149 C ALA A 11 13.490 8.459 9.402 1.00 75.10 C ATOM 150 O ALA A 11 13.906 9.014 10.419 1.00 25.33 O ATOM 151 CB ALA A 11 11.431 7.038 9.446 1.00 45.21 C ATOM 0 H ALA A 11 11.368 7.939 7.152 1.00 40.13 H new ATOM 0 HA ALA A 11 11.500 9.160 9.708 1.00 4.05 H new ATOM 0 HB1 ALA A 11 11.633 6.818 10.494 1.00 45.21 H new ATOM 0 HB2 ALA A 11 10.354 7.034 9.275 1.00 45.21 H new ATOM 0 HB3 ALA A 11 11.901 6.280 8.820 1.00 45.21 H new ATOM 157 N HIS A 12 14.291 7.877 8.515 1.00 31.24 N ATOM 158 CA HIS A 12 15.739 7.857 8.691 1.00 73.11 C ATOM 159 C HIS A 12 16.438 8.534 7.516 1.00 72.11 C ATOM 160 O HIS A 12 16.916 7.833 6.646 1.00 62.41 O ATOM 161 CB HIS A 12 16.236 6.418 8.835 1.00 4.44 C ATOM 162 CG HIS A 12 17.589 6.313 9.469 1.00 4.50 C ATOM 163 ND1 HIS A 12 18.589 7.242 9.267 1.00 31.23 N ATOM 164 CD2 HIS A 12 18.105 5.383 10.306 1.00 44.12 C ATOM 165 CE1 HIS A 12 19.662 6.886 9.951 1.00 33.02 C ATOM 166 NE2 HIS A 12 19.394 5.762 10.591 1.00 63.55 N ATOM 0 H HIS A 12 13.962 7.413 7.668 1.00 31.24 H new ATOM 0 HA HIS A 12 15.978 8.409 9.600 1.00 73.11 H new ATOM 0 HB2 HIS A 12 15.520 5.853 9.431 1.00 4.44 H new ATOM 0 HB3 HIS A 12 16.268 5.953 7.850 1.00 4.44 H new ATOM 0 HD2 HIS A 12 17.598 4.506 10.680 1.00 44.12 H new ATOM 0 HE1 HIS A 12 20.599 7.423 9.982 1.00 33.02 H new ATOM 0 HE2 HIS A 12 20.040 5.257 11.198 1.00 63.55 H new