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 K(o=0,f=-0.67) USER MOD Single : A 10 CYS SG : rot 70:sc= -1.45 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc=-0.00509 X(o=-0.0051,f=-0.0051) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -7.256 6.948 4.815 1.00 0.00 N ATOM 22 CA CYS A 2 -7.306 5.881 3.785 1.00 0.00 C ATOM 23 C CYS A 2 -8.495 4.895 4.005 1.00 0.00 C ATOM 24 O CYS A 2 -8.813 4.600 5.163 1.00 0.00 O ATOM 25 CB CYS A 2 -5.971 5.125 3.810 1.00 0.00 C ATOM 26 SG CYS A 2 -5.925 3.754 2.639 1.00 0.00 S ATOM 0 HA CYS A 2 -7.468 6.345 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.161 5.818 3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.792 4.745 4.816 1.00 0.00 H new ATOM 31 N PRO A 3 -9.139 4.311 2.947 1.00 0.00 N ATOM 32 CA PRO A 3 -10.168 3.250 3.103 1.00 0.00 C ATOM 33 C PRO A 3 -9.640 1.947 3.800 1.00 0.00 C ATOM 34 O PRO A 3 -8.580 1.474 3.376 1.00 0.00 O ATOM 35 CB PRO A 3 -10.617 2.969 1.652 1.00 0.00 C ATOM 36 CG PRO A 3 -10.161 4.180 0.831 1.00 0.00 C ATOM 37 CD PRO A 3 -8.890 4.657 1.533 1.00 0.00 C ATOM 0 HA PRO A 3 -10.975 3.576 3.759 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.168 2.050 1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.698 2.843 1.595 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.964 3.906 -0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.923 4.959 0.815 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.003 4.156 1.145 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.734 5.728 1.401 1.00 0.00 H new ATOM 45 N PRO A 4 -10.307 1.327 4.819 1.00 0.00 N ATOM 46 CA PRO A 4 -9.837 0.060 5.458 1.00 0.00 C ATOM 47 C PRO A 4 -9.518 -1.186 4.574 1.00 0.00 C ATOM 48 O PRO A 4 -8.602 -1.940 4.915 1.00 0.00 O ATOM 49 CB PRO A 4 -10.945 -0.238 6.487 1.00 0.00 C ATOM 50 CG PRO A 4 -11.543 1.126 6.827 1.00 0.00 C ATOM 51 CD PRO A 4 -11.475 1.905 5.512 1.00 0.00 C ATOM 0 HA PRO A 4 -8.836 0.234 5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.699 -0.908 6.073 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.540 -0.724 7.374 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.569 1.033 7.182 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.977 1.624 7.614 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.387 1.783 4.928 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.348 2.973 5.686 1.00 0.00 H new ATOM 59 N VAL A 5 -10.231 -1.385 3.446 1.00 0.00 N ATOM 60 CA VAL A 5 -9.858 -2.400 2.415 1.00 0.00 C ATOM 61 C VAL A 5 -8.541 -2.062 1.643 1.00 0.00 C ATOM 62 O VAL A 5 -7.738 -2.976 1.445 1.00 0.00 O ATOM 63 CB VAL A 5 -11.090 -2.751 1.514 1.00 0.00 C ATOM 64 CG1 VAL A 5 -11.583 -1.611 0.589 1.00 0.00 C ATOM 65 CG2 VAL A 5 -10.870 -4.035 0.682 1.00 0.00 C ATOM 0 H VAL A 5 -11.074 -0.858 3.217 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.592 -3.321 2.935 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.884 -2.919 2.242 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.438 -1.957 0.009 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.878 -0.754 1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.780 -1.319 -0.088 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.754 -4.232 0.076 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.006 -3.903 0.031 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.694 -4.877 1.352 1.00 0.00 H new ATOM 75 N CYS A 6 -8.298 -0.792 1.249 1.00 0.00 N ATOM 76 CA CYS A 6 -6.974 -0.350 0.731 1.00 0.00 C ATOM 77 C CYS A 6 -5.757 -0.305 1.702 1.00 0.00 C ATOM 78 O CYS A 6 -4.620 -0.298 1.218 1.00 0.00 O ATOM 79 CB CYS A 6 -7.110 1.017 0.054 1.00 0.00 C ATOM 80 SG CYS A 6 -7.686 0.839 -1.639 1.00 0.00 S ATOM 0 H CYS A 6 -8.999 -0.051 1.278 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.719 -1.159 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.807 1.638 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.148 1.529 0.063 1.00 0.00 H new ATOM 85 N VAL A 7 -5.956 -0.334 3.032 1.00 0.00 N ATOM 86 CA VAL A 7 -4.861 -0.666 4.011 1.00 0.00 C ATOM 87 C VAL A 7 -4.171 -2.059 3.735 1.00 0.00 C ATOM 88 O VAL A 7 -2.948 -2.172 3.858 1.00 0.00 O ATOM 89 CB VAL A 7 -5.339 -0.451 5.492 1.00 0.00 C ATOM 90 CG1 VAL A 7 -4.271 -0.792 6.560 1.00 0.00 C ATOM 91 CG2 VAL A 7 -5.822 0.995 5.782 1.00 0.00 C ATOM 0 H VAL A 7 -6.856 -0.135 3.470 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.053 0.048 3.851 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.171 -1.151 5.572 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.682 -0.616 7.554 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.984 -1.839 6.466 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.395 -0.161 6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.137 1.071 6.823 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.007 1.695 5.597 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.662 1.236 5.130 1.00 0.00 H new ATOM 101 N ALA A 8 -4.950 -3.067 3.308 1.00 0.00 N ATOM 102 CA ALA A 8 -4.435 -4.262 2.587 1.00 0.00 C ATOM 103 C ALA A 8 -4.130 -4.054 1.062 1.00 0.00 C ATOM 104 O ALA A 8 -3.085 -4.512 0.595 1.00 0.00 O ATOM 105 CB ALA A 8 -5.466 -5.388 2.808 1.00 0.00 C ATOM 0 H ALA A 8 -5.960 -3.084 3.450 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.456 -4.508 2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.133 -6.291 2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.562 -5.589 3.875 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.432 -5.080 2.409 1.00 0.00 H new ATOM 111 N GLN A 9 -5.042 -3.420 0.291 1.00 0.00 N ATOM 112 CA GLN A 9 -5.109 -3.512 -1.186 1.00 0.00 C ATOM 113 C GLN A 9 -4.973 -2.115 -1.833 1.00 0.00 C ATOM 114 O GLN A 9 -5.974 -1.518 -2.245 1.00 0.00 O ATOM 115 CB GLN A 9 -6.453 -4.178 -1.636 1.00 0.00 C ATOM 116 CG GLN A 9 -6.974 -5.427 -0.905 1.00 0.00 C ATOM 117 CD GLN A 9 -6.141 -6.701 -1.115 1.00 0.00 C ATOM 118 OE1 GLN A 9 -5.147 -6.937 -0.430 1.00 0.00 O ATOM 119 NE2 GLN A 9 -6.526 -7.552 -2.053 1.00 0.00 N ATOM 0 H GLN A 9 -5.766 -2.819 0.685 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.277 -4.132 -1.520 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.230 -3.416 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.349 -4.438 -2.689 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.018 -5.212 0.163 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.995 -5.621 -1.233 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.351 -7.350 -2.617 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.997 -8.410 -2.211 1.00 0.00 H new ATOM 128 N CYS A 10 -3.752 -1.557 -1.902 1.00 0.00 N ATOM 129 CA CYS A 10 -3.591 -0.114 -2.217 1.00 0.00 C ATOM 130 C CYS A 10 -3.426 0.156 -3.734 1.00 0.00 C ATOM 131 O CYS A 10 -2.360 0.088 -4.352 1.00 0.00 O ATOM 132 CB CYS A 10 -2.499 0.526 -1.352 1.00 0.00 C ATOM 133 SG CYS A 10 -2.778 2.301 -1.308 1.00 0.00 S ATOM 0 H CYS A 10 -2.879 -2.062 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.523 0.384 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.523 0.113 -0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.513 0.307 -1.762 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.847 2.555 -0.613 1.00 0.00 H new ATOM 138 N VAL A 11 -4.604 0.471 -4.253 1.00 0.00 N ATOM 139 CA VAL A 11 -4.929 0.676 -5.670 1.00 0.00 C ATOM 140 C VAL A 11 -5.000 2.196 -6.033 1.00 0.00 C ATOM 141 O VAL A 11 -5.016 3.042 -5.133 1.00 0.00 O ATOM 142 CB VAL A 11 -6.261 -0.092 -5.967 1.00 0.00 C ATOM 143 CG1 VAL A 11 -6.126 -1.605 -5.693 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.515 0.429 -5.215 1.00 0.00 C ATOM 0 H VAL A 11 -5.422 0.601 -3.657 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.139 0.276 -6.306 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.423 0.100 -7.028 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.072 -2.100 -5.912 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.343 -2.021 -6.327 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.867 -1.763 -4.646 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.381 -0.172 -5.492 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.351 0.355 -4.140 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.694 1.470 -5.484 1.00 0.00 H new ATOM 154 N PRO A 12 -5.116 2.589 -7.329 1.00 0.00 N ATOM 155 CA PRO A 12 -5.378 3.999 -7.720 1.00 0.00 C ATOM 156 C PRO A 12 -6.730 4.694 -7.400 1.00 0.00 C ATOM 157 O PRO A 12 -6.789 5.925 -7.483 1.00 0.00 O ATOM 158 CB PRO A 12 -5.104 3.992 -9.241 1.00 0.00 C ATOM 159 CG PRO A 12 -4.336 2.704 -9.552 1.00 0.00 C ATOM 160 CD PRO A 12 -4.757 1.721 -8.460 1.00 0.00 C ATOM 0 HA PRO A 12 -4.744 4.620 -7.088 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.038 4.029 -9.801 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.523 4.867 -9.532 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.586 2.325 -10.543 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.259 2.873 -9.538 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.600 1.107 -8.777 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.947 1.040 -8.200 1.00 0.00 H new ATOM 168 N THR A 13 -7.769 3.964 -6.960 1.00 0.00 N ATOM 169 CA THR A 13 -8.876 4.565 -6.151 1.00 0.00 C ATOM 170 C THR A 13 -8.423 5.208 -4.790 1.00 0.00 C ATOM 171 O THR A 13 -9.021 6.193 -4.346 1.00 0.00 O ATOM 172 CB THR A 13 -10.036 3.534 -5.982 1.00 0.00 C ATOM 173 OG1 THR A 13 -10.415 2.995 -7.246 1.00 0.00 O ATOM 174 CG2 THR A 13 -11.320 4.091 -5.342 1.00 0.00 C ATOM 0 H THR A 13 -7.878 2.966 -7.141 1.00 0.00 H new ATOM 0 HA THR A 13 -9.248 5.418 -6.718 1.00 0.00 H new ATOM 0 HB THR A 13 -9.621 2.785 -5.308 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.142 2.349 -7.122 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.064 3.298 -5.269 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.095 4.470 -4.345 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.712 4.900 -5.958 1.00 0.00 H new ATOM 182 N CYS A 14 -7.381 4.647 -4.158 1.00 0.00 N ATOM 183 CA CYS A 14 -6.933 4.979 -2.806 1.00 0.00 C ATOM 184 C CYS A 14 -5.523 5.660 -2.757 1.00 0.00 C ATOM 185 O CYS A 14 -4.709 5.469 -3.667 1.00 0.00 O ATOM 186 CB CYS A 14 -7.163 3.674 -2.053 1.00 0.00 C ATOM 187 SG CYS A 14 -6.602 2.130 -2.710 1.00 0.00 S ATOM 0 H CYS A 14 -6.809 3.924 -4.594 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.481 5.781 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.705 3.788 -1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.238 3.582 -1.895 1.00 0.00 H new ATOM 192 N PRO A 15 -5.233 6.535 -1.747 1.00 0.00 N ATOM 193 CA PRO A 15 -4.180 7.580 -1.846 1.00 0.00 C ATOM 194 C PRO A 15 -2.713 7.080 -1.779 1.00 0.00 C ATOM 195 O PRO A 15 -2.440 5.927 -1.443 1.00 0.00 O ATOM 196 CB PRO A 15 -4.555 8.535 -0.686 1.00 0.00 C ATOM 197 CG PRO A 15 -5.397 7.730 0.308 1.00 0.00 C ATOM 198 CD PRO A 15 -6.110 6.720 -0.581 1.00 0.00 C ATOM 0 HA PRO A 15 -4.175 8.048 -2.830 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.659 8.925 -0.204 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.115 9.392 -1.059 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.776 7.239 1.058 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.103 8.364 0.844 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.269 5.778 -0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.091 7.086 -0.882 1.00 0.00 H new ATOM 206 N GLN A 16 -1.771 7.980 -2.119 1.00 0.00 N ATOM 207 CA GLN A 16 -0.316 7.673 -2.129 1.00 0.00 C ATOM 208 C GLN A 16 0.446 7.731 -0.775 1.00 0.00 C ATOM 209 O GLN A 16 1.451 7.026 -0.630 1.00 0.00 O ATOM 210 CB GLN A 16 0.425 8.439 -3.262 1.00 0.00 C ATOM 211 CG GLN A 16 0.011 8.096 -4.717 1.00 0.00 C ATOM 212 CD GLN A 16 0.227 6.631 -5.145 1.00 0.00 C ATOM 213 OE1 GLN A 16 -0.697 5.817 -5.124 1.00 0.00 O ATOM 214 NE2 GLN A 16 1.438 6.265 -5.540 1.00 0.00 N ATOM 0 H GLN A 16 -1.989 8.938 -2.394 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.299 6.605 -2.345 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.273 9.507 -3.107 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.494 8.251 -3.158 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.044 8.340 -4.842 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.570 8.740 -5.396 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.197 6.946 -5.554 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.611 5.302 -5.830 1.00 0.00 H new ATOM 223 N TYR A 17 -0.054 8.460 0.238 1.00 0.00 N ATOM 224 CA TYR A 17 0.181 8.130 1.660 1.00 0.00 C ATOM 225 C TYR A 17 -0.311 6.718 2.135 1.00 0.00 C ATOM 226 O TYR A 17 0.316 6.141 3.027 1.00 0.00 O ATOM 227 CB TYR A 17 -0.381 9.314 2.493 1.00 0.00 C ATOM 228 CG TYR A 17 -1.893 9.635 2.500 1.00 0.00 C ATOM 229 CD1 TYR A 17 -2.786 8.859 3.247 1.00 0.00 C ATOM 230 CD2 TYR A 17 -2.376 10.750 1.805 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.140 9.175 3.276 1.00 0.00 C ATOM 232 CE2 TYR A 17 -3.730 11.075 1.848 1.00 0.00 C ATOM 233 CZ TYR A 17 -4.613 10.286 2.581 1.00 0.00 C ATOM 234 OH TYR A 17 -5.953 10.578 2.585 1.00 0.00 O ATOM 0 H TYR A 17 -0.630 9.290 0.098 1.00 0.00 H new ATOM 0 HA TYR A 17 1.254 8.020 1.818 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.086 9.144 3.528 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.135 10.214 2.158 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.421 8.009 3.805 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.695 11.362 1.232 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.826 8.558 3.838 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.095 11.939 1.313 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.113 11.385 2.053 1.00 0.00 H new ATOM 244 N CYS A 18 -1.388 6.159 1.533 1.00 0.00 N ATOM 245 CA CYS A 18 -1.801 4.751 1.716 1.00 0.00 C ATOM 246 C CYS A 18 -0.943 3.670 0.990 1.00 0.00 C ATOM 247 O CYS A 18 -0.844 2.540 1.475 1.00 0.00 O ATOM 248 CB CYS A 18 -3.302 4.600 1.371 1.00 0.00 C ATOM 249 SG CYS A 18 -4.017 3.267 2.340 1.00 0.00 S ATOM 0 H CYS A 18 -1.998 6.679 0.902 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.619 4.542 2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.827 5.533 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.421 4.393 0.307 1.00 0.00 H new