USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 28:sc= 0.511 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.012 USER MOD Single : A 16 GLN : amide:sc= -0.36 X(o=-0.36,f=-0.55) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -7.449 7.652 3.939 1.00 0.00 N ATOM 22 CA CYS A 2 -7.164 6.250 3.549 1.00 0.00 C ATOM 23 C CYS A 2 -8.231 5.208 4.001 1.00 0.00 C ATOM 24 O CYS A 2 -8.440 5.066 5.211 1.00 0.00 O ATOM 25 CB CYS A 2 -5.749 5.861 3.988 1.00 0.00 C ATOM 26 SG CYS A 2 -5.410 4.092 3.950 1.00 0.00 S ATOM 0 HA CYS A 2 -7.225 6.220 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.031 6.369 3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.584 6.227 5.001 1.00 0.00 H new ATOM 31 N PRO A 3 -8.889 4.447 3.076 1.00 0.00 N ATOM 32 CA PRO A 3 -9.844 3.368 3.439 1.00 0.00 C ATOM 33 C PRO A 3 -9.181 2.127 4.137 1.00 0.00 C ATOM 34 O PRO A 3 -8.080 1.752 3.719 1.00 0.00 O ATOM 35 CB PRO A 3 -10.478 2.983 2.082 1.00 0.00 C ATOM 36 CG PRO A 3 -10.101 4.091 1.093 1.00 0.00 C ATOM 37 CD PRO A 3 -8.793 4.667 1.622 1.00 0.00 C ATOM 0 HA PRO A 3 -10.563 3.712 4.183 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.107 2.017 1.741 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.561 2.895 2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.978 3.695 0.085 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.877 4.855 1.043 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.928 4.160 1.195 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.693 5.725 1.381 1.00 0.00 H new ATOM 45 N PRO A 4 -9.788 1.444 5.153 1.00 0.00 N ATOM 46 CA PRO A 4 -9.186 0.245 5.806 1.00 0.00 C ATOM 47 C PRO A 4 -8.961 -1.026 4.925 1.00 0.00 C ATOM 48 O PRO A 4 -7.974 -1.737 5.136 1.00 0.00 O ATOM 49 CB PRO A 4 -10.130 0.001 7.001 1.00 0.00 C ATOM 50 CG PRO A 4 -11.476 0.593 6.579 1.00 0.00 C ATOM 51 CD PRO A 4 -11.113 1.792 5.702 1.00 0.00 C ATOM 0 HA PRO A 4 -8.149 0.445 6.076 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.220 -1.063 7.221 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.754 0.482 7.904 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.074 -0.134 6.029 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.063 0.899 7.445 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.846 1.944 4.910 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.075 2.714 6.282 1.00 0.00 H new ATOM 59 N VAL A 5 -9.828 -1.281 3.920 1.00 0.00 N ATOM 60 CA VAL A 5 -9.575 -2.290 2.845 1.00 0.00 C ATOM 61 C VAL A 5 -8.365 -1.893 1.931 1.00 0.00 C ATOM 62 O VAL A 5 -7.502 -2.742 1.710 1.00 0.00 O ATOM 63 CB VAL A 5 -10.886 -2.656 2.085 1.00 0.00 C ATOM 64 CG1 VAL A 5 -10.702 -3.653 0.916 1.00 0.00 C ATOM 65 CG2 VAL A 5 -12.021 -3.202 2.989 1.00 0.00 C ATOM 0 H VAL A 5 -10.722 -0.800 3.823 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.256 -3.219 3.317 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.176 -1.685 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.667 -3.847 0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.020 -3.228 0.179 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.289 -4.587 1.296 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.894 -3.431 2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.682 -4.108 3.491 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -12.286 -2.452 3.734 1.00 0.00 H new ATOM 75 N CYS A 6 -8.275 -0.634 1.453 1.00 0.00 N ATOM 76 CA CYS A 6 -7.057 -0.100 0.777 1.00 0.00 C ATOM 77 C CYS A 6 -5.705 -0.030 1.555 1.00 0.00 C ATOM 78 O CYS A 6 -4.659 0.092 0.913 1.00 0.00 O ATOM 79 CB CYS A 6 -7.379 1.294 0.222 1.00 0.00 C ATOM 80 SG CYS A 6 -8.276 1.163 -1.328 1.00 0.00 S ATOM 0 H CYS A 6 -9.035 0.043 1.520 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.852 -0.861 0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.973 1.852 0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.456 1.853 0.068 1.00 0.00 H new ATOM 85 N VAL A 7 -5.691 -0.144 2.895 1.00 0.00 N ATOM 86 CA VAL A 7 -4.437 -0.425 3.674 1.00 0.00 C ATOM 87 C VAL A 7 -3.770 -1.797 3.296 1.00 0.00 C ATOM 88 O VAL A 7 -2.549 -1.854 3.122 1.00 0.00 O ATOM 89 CB VAL A 7 -4.636 -0.161 5.210 1.00 0.00 C ATOM 90 CG1 VAL A 7 -3.409 -0.526 6.083 1.00 0.00 C ATOM 91 CG2 VAL A 7 -4.986 1.318 5.515 1.00 0.00 C ATOM 0 H VAL A 7 -6.525 -0.049 3.475 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.684 0.301 3.367 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.465 -0.820 5.470 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.630 -0.313 7.129 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.183 -1.586 5.968 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.549 0.064 5.767 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.113 1.448 6.590 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.180 1.962 5.165 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.912 1.585 5.005 1.00 0.00 H new ATOM 101 N ALA A 8 -4.578 -2.854 3.103 1.00 0.00 N ATOM 102 CA ALA A 8 -4.161 -4.073 2.359 1.00 0.00 C ATOM 103 C ALA A 8 -3.958 -3.850 0.822 1.00 0.00 C ATOM 104 O ALA A 8 -2.859 -4.115 0.326 1.00 0.00 O ATOM 105 CB ALA A 8 -5.176 -5.197 2.662 1.00 0.00 C ATOM 0 H ALA A 8 -5.535 -2.895 3.453 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.169 -4.360 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.888 -6.101 2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.187 -5.399 3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.170 -4.886 2.341 1.00 0.00 H new ATOM 111 N GLN A 9 -4.989 -3.374 0.084 1.00 0.00 N ATOM 112 CA GLN A 9 -4.976 -3.198 -1.383 1.00 0.00 C ATOM 113 C GLN A 9 -4.834 -1.716 -1.792 1.00 0.00 C ATOM 114 O GLN A 9 -5.842 -1.061 -2.077 1.00 0.00 O ATOM 115 CB GLN A 9 -6.205 -3.849 -2.089 1.00 0.00 C ATOM 116 CG GLN A 9 -7.618 -3.625 -1.495 1.00 0.00 C ATOM 117 CD GLN A 9 -8.747 -4.161 -2.390 1.00 0.00 C ATOM 118 OE1 GLN A 9 -9.137 -5.325 -2.296 1.00 0.00 O ATOM 119 NE2 GLN A 9 -9.296 -3.329 -3.264 1.00 0.00 N ATOM 0 H GLN A 9 -5.875 -3.095 0.506 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.090 -3.730 -1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.220 -3.492 -3.119 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.031 -4.924 -2.127 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.676 -4.110 -0.520 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.770 -2.558 -1.330 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.963 -2.367 -3.331 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.051 -3.651 -3.869 1.00 0.00 H new ATOM 128 N CYS A 10 -3.601 -1.176 -1.881 1.00 0.00 N ATOM 129 CA CYS A 10 -3.432 0.265 -2.206 1.00 0.00 C ATOM 130 C CYS A 10 -3.371 0.523 -3.732 1.00 0.00 C ATOM 131 O CYS A 10 -2.349 0.394 -4.408 1.00 0.00 O ATOM 132 CB CYS A 10 -2.312 0.928 -1.391 1.00 0.00 C ATOM 133 SG CYS A 10 -0.668 0.552 -2.014 1.00 0.00 S ATOM 0 H CYS A 10 -2.732 -1.691 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.337 0.777 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.458 2.008 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.384 0.602 -0.353 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.732 0.310 -3.290 1.00 0.00 H new ATOM 138 N VAL A 11 -4.568 0.850 -4.219 1.00 0.00 N ATOM 139 CA VAL A 11 -4.945 0.834 -5.643 1.00 0.00 C ATOM 140 C VAL A 11 -5.067 2.279 -6.233 1.00 0.00 C ATOM 141 O VAL A 11 -5.027 3.252 -5.477 1.00 0.00 O ATOM 142 CB VAL A 11 -6.224 -0.053 -5.797 1.00 0.00 C ATOM 143 CG1 VAL A 11 -5.936 -1.527 -5.449 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.466 0.414 -4.999 1.00 0.00 C ATOM 0 H VAL A 11 -5.335 1.145 -3.614 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.158 0.383 -6.247 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.478 0.057 -6.851 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.847 -2.113 -5.567 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.166 -1.915 -6.116 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.591 -1.597 -4.417 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.293 -0.272 -5.179 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.231 0.428 -3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.749 1.416 -5.321 1.00 0.00 H new ATOM 154 N PRO A 12 -5.237 2.470 -7.570 1.00 0.00 N ATOM 155 CA PRO A 12 -5.488 3.810 -8.172 1.00 0.00 C ATOM 156 C PRO A 12 -6.769 4.621 -7.832 1.00 0.00 C ATOM 157 O PRO A 12 -6.736 5.852 -7.933 1.00 0.00 O ATOM 158 CB PRO A 12 -5.356 3.545 -9.687 1.00 0.00 C ATOM 159 CG PRO A 12 -4.552 2.249 -9.821 1.00 0.00 C ATOM 160 CD PRO A 12 -4.897 1.444 -8.568 1.00 0.00 C ATOM 0 HA PRO A 12 -4.773 4.498 -7.722 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.337 3.446 -10.152 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.849 4.372 -10.185 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.824 1.707 -10.727 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.483 2.451 -9.879 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.733 0.767 -8.746 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.056 0.833 -8.242 1.00 0.00 H new ATOM 168 N THR A 13 -7.851 3.972 -7.370 1.00 0.00 N ATOM 169 CA THR A 13 -8.921 4.669 -6.585 1.00 0.00 C ATOM 170 C THR A 13 -8.494 5.210 -5.173 1.00 0.00 C ATOM 171 O THR A 13 -9.129 6.131 -4.652 1.00 0.00 O ATOM 172 CB THR A 13 -10.209 3.799 -6.462 1.00 0.00 C ATOM 173 OG1 THR A 13 -9.952 2.595 -5.742 1.00 0.00 O ATOM 174 CG2 THR A 13 -10.864 3.431 -7.801 1.00 0.00 C ATOM 0 H THR A 13 -8.020 2.977 -7.517 1.00 0.00 H new ATOM 0 HA THR A 13 -9.130 5.558 -7.180 1.00 0.00 H new ATOM 0 HB THR A 13 -10.910 4.435 -5.922 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.777 2.070 -5.678 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.752 2.826 -7.618 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.148 4.341 -8.329 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.158 2.864 -8.408 1.00 0.00 H new ATOM 182 N CYS A 14 -7.441 4.633 -4.576 1.00 0.00 N ATOM 183 CA CYS A 14 -6.955 4.952 -3.228 1.00 0.00 C ATOM 184 C CYS A 14 -5.620 5.776 -3.203 1.00 0.00 C ATOM 185 O CYS A 14 -4.852 5.733 -4.170 1.00 0.00 O ATOM 186 CB CYS A 14 -6.840 3.610 -2.536 1.00 0.00 C ATOM 187 SG CYS A 14 -8.468 3.012 -2.040 1.00 0.00 S ATOM 0 H CYS A 14 -6.887 3.909 -5.034 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.644 5.621 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.370 2.889 -3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.197 3.700 -1.660 1.00 0.00 H new ATOM 192 N PRO A 15 -5.296 6.522 -2.104 1.00 0.00 N ATOM 193 CA PRO A 15 -4.080 7.373 -2.026 1.00 0.00 C ATOM 194 C PRO A 15 -2.745 6.611 -1.754 1.00 0.00 C ATOM 195 O PRO A 15 -2.724 5.430 -1.392 1.00 0.00 O ATOM 196 CB PRO A 15 -4.461 8.370 -0.907 1.00 0.00 C ATOM 197 CG PRO A 15 -5.522 7.693 -0.032 1.00 0.00 C ATOM 198 CD PRO A 15 -6.217 6.699 -0.965 1.00 0.00 C ATOM 0 HA PRO A 15 -3.844 7.843 -2.981 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.586 8.634 -0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.848 9.296 -1.333 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.068 7.186 0.820 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.228 8.420 0.369 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.404 5.751 -0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.183 7.080 -1.296 1.00 0.00 H new ATOM 206 N GLN A 16 -1.625 7.335 -1.935 1.00 0.00 N ATOM 207 CA GLN A 16 -0.249 6.829 -1.674 1.00 0.00 C ATOM 208 C GLN A 16 0.212 6.682 -0.197 1.00 0.00 C ATOM 209 O GLN A 16 0.965 5.758 0.121 1.00 0.00 O ATOM 210 CB GLN A 16 0.797 7.557 -2.565 1.00 0.00 C ATOM 211 CG GLN A 16 1.197 9.018 -2.222 1.00 0.00 C ATOM 212 CD GLN A 16 0.101 10.080 -2.423 1.00 0.00 C ATOM 213 OE1 GLN A 16 -0.638 10.419 -1.500 1.00 0.00 O ATOM 214 NE2 GLN A 16 -0.026 10.633 -3.620 1.00 0.00 N ATOM 0 H GLN A 16 -1.641 8.298 -2.270 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.315 5.782 -1.970 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.707 6.957 -2.559 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.418 7.552 -3.587 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.521 9.051 -1.182 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.057 9.292 -2.833 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.590 10.348 -4.381 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.740 11.344 -3.780 1.00 0.00 H new ATOM 223 N TYR A 17 -0.275 7.544 0.706 1.00 0.00 N ATOM 224 CA TYR A 17 -0.340 7.261 2.153 1.00 0.00 C ATOM 225 C TYR A 17 -1.258 6.070 2.605 1.00 0.00 C ATOM 226 O TYR A 17 -1.068 5.575 3.720 1.00 0.00 O ATOM 227 CB TYR A 17 -0.670 8.612 2.838 1.00 0.00 C ATOM 228 CG TYR A 17 -1.995 9.349 2.527 1.00 0.00 C ATOM 229 CD1 TYR A 17 -3.186 8.979 3.161 1.00 0.00 C ATOM 230 CD2 TYR A 17 -1.997 10.437 1.645 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.359 9.683 2.908 1.00 0.00 C ATOM 232 CE2 TYR A 17 -3.173 11.134 1.389 1.00 0.00 C ATOM 233 CZ TYR A 17 -4.355 10.758 2.021 1.00 0.00 C ATOM 234 OH TYR A 17 -5.506 11.460 1.772 1.00 0.00 O ATOM 0 H TYR A 17 -0.638 8.464 0.455 1.00 0.00 H new ATOM 0 HA TYR A 17 0.626 6.871 2.474 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.642 8.442 3.914 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.143 9.299 2.602 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.195 8.146 3.848 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.079 10.737 1.161 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.276 9.395 3.401 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.169 11.966 0.701 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.320 12.176 1.130 1.00 0.00 H new ATOM 244 N CYS A 18 -2.189 5.572 1.753 1.00 0.00 N ATOM 245 CA CYS A 18 -2.828 4.243 1.920 1.00 0.00 C ATOM 246 C CYS A 18 -1.912 2.999 1.707 1.00 0.00 C ATOM 247 O CYS A 18 -2.178 1.953 2.304 1.00 0.00 O ATOM 248 CB CYS A 18 -4.140 4.152 1.099 1.00 0.00 C ATOM 249 SG CYS A 18 -5.480 3.431 2.064 1.00 0.00 S ATOM 0 H CYS A 18 -2.517 6.080 0.932 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.062 4.190 2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.429 5.148 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.970 3.550 0.206 1.00 0.00 H new