USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.018) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.358 1.075 -1.428 1.00 0.00 N ATOM 22 CA GLU A 2 -13.231 1.649 -2.225 1.00 0.00 C ATOM 23 C GLU A 2 -12.022 2.262 -1.451 1.00 0.00 C ATOM 24 O GLU A 2 -10.873 2.028 -1.836 1.00 0.00 O ATOM 25 CB GLU A 2 -13.812 2.654 -3.273 1.00 0.00 C ATOM 26 CG GLU A 2 -13.084 2.725 -4.638 1.00 0.00 C ATOM 27 CD GLU A 2 -11.665 3.305 -4.615 1.00 0.00 C ATOM 28 OE1 GLU A 2 -11.419 4.496 -4.429 1.00 0.00 O ATOM 29 OE2 GLU A 2 -10.711 2.342 -4.824 1.00 0.00 O ATOM 0 HA GLU A 2 -12.766 0.786 -2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.854 2.393 -3.455 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.806 3.650 -2.831 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.037 1.719 -5.055 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.689 3.324 -5.319 1.00 0.00 H new ATOM 37 N VAL A 3 -12.278 3.028 -0.374 1.00 0.00 N ATOM 38 CA VAL A 3 -11.220 3.638 0.482 1.00 0.00 C ATOM 39 C VAL A 3 -10.377 2.545 1.214 1.00 0.00 C ATOM 40 O VAL A 3 -9.150 2.547 1.089 1.00 0.00 O ATOM 41 CB VAL A 3 -11.841 4.710 1.449 1.00 0.00 C ATOM 42 CG1 VAL A 3 -10.771 5.439 2.287 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.700 5.791 0.747 1.00 0.00 C ATOM 0 H VAL A 3 -13.225 3.247 -0.064 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.514 4.171 -0.155 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.492 4.115 2.089 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.253 6.168 2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.228 4.714 2.894 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.074 5.950 1.622 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.087 6.487 1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.086 6.333 0.027 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.532 5.314 0.228 1.00 0.00 H new ATOM 53 N SER A 4 -11.041 1.620 1.931 1.00 0.00 N ATOM 54 CA SER A 4 -10.374 0.493 2.644 1.00 0.00 C ATOM 55 C SER A 4 -9.463 -0.408 1.743 1.00 0.00 C ATOM 56 O SER A 4 -8.302 -0.632 2.095 1.00 0.00 O ATOM 57 CB SER A 4 -11.465 -0.324 3.378 1.00 0.00 C ATOM 58 OG SER A 4 -10.886 -1.310 4.223 1.00 0.00 O ATOM 0 H SER A 4 -12.055 1.625 2.038 1.00 0.00 H new ATOM 0 HA SER A 4 -9.671 0.921 3.358 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.088 0.346 3.970 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.117 -0.804 2.648 1.00 0.00 H new ATOM 0 HG SER A 4 -11.596 -1.811 4.676 1.00 0.00 H new ATOM 64 N GLU A 5 -9.983 -0.873 0.584 1.00 0.00 N ATOM 65 CA GLU A 5 -9.216 -1.716 -0.383 1.00 0.00 C ATOM 66 C GLU A 5 -7.944 -1.050 -1.000 1.00 0.00 C ATOM 67 O GLU A 5 -6.882 -1.678 -1.011 1.00 0.00 O ATOM 68 CB GLU A 5 -10.160 -2.326 -1.465 1.00 0.00 C ATOM 69 CG GLU A 5 -10.907 -1.352 -2.401 1.00 0.00 C ATOM 70 CD GLU A 5 -11.968 -2.036 -3.265 1.00 0.00 C ATOM 71 OE1 GLU A 5 -11.761 -2.415 -4.417 1.00 0.00 O ATOM 72 OE2 GLU A 5 -13.165 -2.173 -2.608 1.00 0.00 O ATOM 0 H GLU A 5 -10.940 -0.680 0.287 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.803 -2.528 0.215 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.568 -2.998 -2.085 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.904 -2.937 -0.954 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.382 -0.576 -1.801 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.185 -0.857 -3.050 1.00 0.00 H new ATOM 80 N ARG A 6 -8.052 0.206 -1.482 1.00 0.00 N ATOM 81 CA ARG A 6 -6.909 0.963 -2.071 1.00 0.00 C ATOM 82 C ARG A 6 -5.808 1.376 -1.045 1.00 0.00 C ATOM 83 O ARG A 6 -4.629 1.262 -1.390 1.00 0.00 O ATOM 84 CB ARG A 6 -7.490 2.165 -2.875 1.00 0.00 C ATOM 85 CG ARG A 6 -6.489 2.893 -3.805 1.00 0.00 C ATOM 86 CD ARG A 6 -7.082 4.095 -4.572 1.00 0.00 C ATOM 87 NE ARG A 6 -7.932 3.683 -5.717 1.00 0.00 N ATOM 88 CZ ARG A 6 -8.605 4.534 -6.516 1.00 0.00 C ATOM 89 NH1 ARG A 6 -8.597 5.858 -6.367 1.00 0.00 N ATOM 90 NH2 ARG A 6 -9.316 4.026 -7.505 1.00 0.00 N ATOM 0 H ARG A 6 -8.928 0.729 -1.478 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.365 0.300 -2.744 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.324 1.807 -3.478 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.895 2.890 -2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.645 3.240 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.096 2.176 -4.526 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.673 4.702 -3.886 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.270 4.724 -4.936 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.012 2.685 -5.913 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.059 6.283 -5.612 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.129 6.447 -7.008 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.344 3.016 -7.646 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.837 4.643 -8.128 1.00 0.00 H new ATOM 103 N VAL A 7 -6.152 1.839 0.183 1.00 0.00 N ATOM 104 CA VAL A 7 -5.151 2.203 1.239 1.00 0.00 C ATOM 105 C VAL A 7 -4.238 0.969 1.596 1.00 0.00 C ATOM 106 O VAL A 7 -3.019 1.134 1.685 1.00 0.00 O ATOM 107 CB VAL A 7 -5.878 2.859 2.468 1.00 0.00 C ATOM 108 CG1 VAL A 7 -4.947 3.121 3.674 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.555 4.211 2.121 1.00 0.00 C ATOM 0 H VAL A 7 -7.120 1.973 0.476 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.465 2.960 0.860 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.628 2.115 2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.519 3.575 4.483 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.520 2.178 4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.145 3.795 3.375 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.040 4.614 3.010 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.802 4.915 1.768 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.300 4.055 1.341 1.00 0.00 H new ATOM 119 N HIS A 8 -4.829 -0.239 1.772 1.00 0.00 N ATOM 120 CA HIS A 8 -4.112 -1.504 2.056 1.00 0.00 C ATOM 121 C HIS A 8 -3.023 -1.854 0.993 1.00 0.00 C ATOM 122 O HIS A 8 -1.873 -2.112 1.358 1.00 0.00 O ATOM 123 CB HIS A 8 -5.181 -2.631 2.125 1.00 0.00 C ATOM 124 CG HIS A 8 -4.746 -3.782 3.017 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.435 -4.236 4.139 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.609 -4.559 2.778 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.610 -5.282 4.481 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.497 -5.553 3.731 1.00 0.00 N ATOM 0 H HIS A 8 -5.840 -0.362 1.719 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.573 -1.396 2.997 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.118 -2.218 2.499 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.376 -3.006 1.120 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.916 -4.404 1.964 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.841 -5.891 5.343 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.789 -6.279 3.843 1.00 0.00 H new ATOM 136 N VAL A 9 -3.403 -1.838 -0.307 1.00 0.00 N ATOM 137 CA VAL A 9 -2.479 -2.126 -1.436 1.00 0.00 C ATOM 138 C VAL A 9 -1.357 -1.042 -1.636 1.00 0.00 C ATOM 139 O VAL A 9 -0.244 -1.405 -2.027 1.00 0.00 O ATOM 140 CB VAL A 9 -3.266 -2.498 -2.742 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.307 -3.630 -2.571 1.00 0.00 C ATOM 142 CG2 VAL A 9 -3.931 -1.335 -3.510 1.00 0.00 C ATOM 0 H VAL A 9 -4.355 -1.626 -0.604 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.914 -3.017 -1.160 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.438 -2.854 -3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.800 -3.818 -3.525 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.805 -4.538 -2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.050 -3.333 -1.831 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.441 -1.725 -4.391 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.653 -0.837 -2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.168 -0.620 -3.819 1.00 0.00 H new ATOM 152 N TYR A 10 -1.640 0.256 -1.365 1.00 0.00 N ATOM 153 CA TYR A 10 -0.645 1.362 -1.466 1.00 0.00 C ATOM 154 C TYR A 10 0.464 1.281 -0.363 1.00 0.00 C ATOM 155 O TYR A 10 1.633 1.476 -0.695 1.00 0.00 O ATOM 156 CB TYR A 10 -1.397 2.733 -1.456 1.00 0.00 C ATOM 157 CG TYR A 10 -0.535 3.943 -1.870 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.226 4.167 -3.216 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.048 4.828 -0.900 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.561 5.256 -3.586 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.733 5.919 -1.272 1.00 0.00 C ATOM 162 CZ TYR A 10 1.040 6.132 -2.614 1.00 0.00 C ATOM 163 OH TYR A 10 1.824 7.199 -2.976 1.00 0.00 O ATOM 0 H TYR A 10 -2.564 0.570 -1.070 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.111 1.261 -2.411 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.253 2.667 -2.127 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.790 2.909 -0.455 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.599 3.492 -3.972 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.279 4.663 0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.800 5.421 -4.626 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.101 6.601 -0.520 1.00 0.00 H new ATOM 0 HH TYR A 10 2.071 7.709 -2.177 1.00 0.00 H new ATOM 173 N HIS A 11 0.114 1.007 0.916 1.00 0.00 N ATOM 174 CA HIS A 11 1.096 0.860 2.030 1.00 0.00 C ATOM 175 C HIS A 11 2.078 -0.344 1.869 1.00 0.00 C ATOM 176 O HIS A 11 3.253 -0.191 2.214 1.00 0.00 O ATOM 177 CB HIS A 11 0.342 0.823 3.387 1.00 0.00 C ATOM 178 CG HIS A 11 -0.022 2.201 3.948 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.429 2.672 5.180 1.00 0.00 N ATOM 180 CD2 HIS A 11 -0.899 3.133 3.358 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.236 3.874 5.212 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.045 4.239 4.171 1.00 0.00 N ATOM 0 H HIS A 11 -0.855 0.881 1.210 1.00 0.00 H new ATOM 0 HA HIS A 11 1.744 1.736 1.999 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.572 0.241 3.265 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.959 0.299 4.117 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.388 3.001 2.404 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.120 4.532 6.061 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.598 5.085 4.035 1.00 0.00 H new ATOM 190 N ILE A 12 1.621 -1.517 1.368 1.00 0.00 N ATOM 191 CA ILE A 12 2.498 -2.710 1.119 1.00 0.00 C ATOM 192 C ILE A 12 3.570 -2.349 0.021 1.00 0.00 C ATOM 193 O ILE A 12 4.754 -2.631 0.223 1.00 0.00 O ATOM 194 CB ILE A 12 1.640 -3.993 0.805 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.733 -4.413 2.006 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.509 -5.206 0.376 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.338 -5.472 1.696 1.00 0.00 C ATOM 0 H ILE A 12 0.643 -1.673 1.123 1.00 0.00 H new ATOM 0 HA ILE A 12 3.053 -2.968 2.021 1.00 0.00 H new ATOM 0 HB ILE A 12 1.005 -3.708 -0.034 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.371 -4.792 2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.236 -3.522 2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.865 -6.061 0.172 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.070 -4.952 -0.523 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.204 -5.458 1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.908 -5.688 2.599 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.009 -5.095 0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.144 -6.384 1.344 1.00 0.00 H new ATOM 209 N LEU A 13 3.154 -1.725 -1.108 1.00 0.00 N ATOM 210 CA LEU A 13 4.066 -1.280 -2.197 1.00 0.00 C ATOM 211 C LEU A 13 5.055 -0.155 -1.737 1.00 0.00 C ATOM 212 O LEU A 13 6.241 -0.268 -2.055 1.00 0.00 O ATOM 213 CB LEU A 13 3.236 -0.817 -3.438 1.00 0.00 C ATOM 214 CG LEU A 13 2.422 -1.914 -4.185 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.413 -1.278 -5.161 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.322 -2.919 -4.934 1.00 0.00 C ATOM 0 H LEU A 13 2.173 -1.514 -1.292 1.00 0.00 H new ATOM 0 HA LEU A 13 4.680 -2.137 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.543 -0.041 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.919 -0.356 -4.151 1.00 0.00 H new ATOM 0 HG LEU A 13 1.882 -2.472 -3.420 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.856 -2.064 -5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.721 -0.644 -4.607 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.948 -0.676 -5.896 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.700 -3.660 -5.436 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.923 -2.389 -5.673 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.980 -3.419 -4.223 1.00 0.00 H new ATOM 228 N LYS A 14 4.613 0.886 -0.982 1.00 0.00 N ATOM 229 CA LYS A 14 5.517 1.962 -0.476 1.00 0.00 C ATOM 230 C LYS A 14 6.633 1.491 0.508 1.00 0.00 C ATOM 231 O LYS A 14 7.763 1.972 0.415 1.00 0.00 O ATOM 232 CB LYS A 14 4.681 3.111 0.160 1.00 0.00 C ATOM 233 CG LYS A 14 3.885 4.021 -0.812 1.00 0.00 C ATOM 234 CD LYS A 14 4.697 4.860 -1.825 1.00 0.00 C ATOM 235 CE LYS A 14 5.646 5.901 -1.198 1.00 0.00 C ATOM 236 NZ LYS A 14 6.335 6.695 -2.230 1.00 0.00 N ATOM 0 H LYS A 14 3.638 1.005 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 14 6.053 2.319 -1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.976 2.668 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.356 3.741 0.739 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.194 3.392 -1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.281 4.705 -0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.284 4.183 -2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.001 5.377 -2.486 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.079 6.565 -0.545 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.383 5.394 -0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.965 7.385 -1.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.895 6.063 -2.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.632 7.198 -2.808 1.00 0.00 H new ATOM 249 N HIS A 15 6.322 0.571 1.439 1.00 0.00 N ATOM 250 CA HIS A 15 7.309 0.010 2.401 1.00 0.00 C ATOM 251 C HIS A 15 8.393 -0.898 1.734 1.00 0.00 C ATOM 252 O HIS A 15 9.583 -0.689 1.978 1.00 0.00 O ATOM 253 CB HIS A 15 6.524 -0.673 3.554 1.00 0.00 C ATOM 254 CG HIS A 15 7.403 -1.186 4.694 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.827 -0.411 5.769 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.873 -2.506 4.812 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.528 -1.373 6.457 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.616 -2.648 5.966 1.00 0.00 N ATOM 0 H HIS A 15 5.382 0.191 1.552 1.00 0.00 H new ATOM 0 HA HIS A 15 7.908 0.820 2.817 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.803 0.038 3.958 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.954 -1.508 3.146 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.680 -3.296 4.101 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.012 -1.122 7.389 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.093 -3.466 6.344 1.00 0.00 H new