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=-0.29) USER MOD Single : A 10 CYS SG : rot 49:sc= 2.09 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.0749 X(o=-0.075,f=-0.075) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -7.628 7.773 4.175 1.00 0.00 N ATOM 22 CA CYS A 2 -7.275 6.372 3.848 1.00 0.00 C ATOM 23 C CYS A 2 -8.335 5.299 4.225 1.00 0.00 C ATOM 24 O CYS A 2 -8.643 5.163 5.416 1.00 0.00 O ATOM 25 CB CYS A 2 -5.903 6.059 4.450 1.00 0.00 C ATOM 26 SG CYS A 2 -5.431 4.321 4.416 1.00 0.00 S ATOM 0 HA CYS A 2 -7.245 6.307 2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.149 6.635 3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.891 6.402 5.484 1.00 0.00 H new ATOM 31 N PRO A 3 -8.872 4.499 3.258 1.00 0.00 N ATOM 32 CA PRO A 3 -9.738 3.333 3.553 1.00 0.00 C ATOM 33 C PRO A 3 -8.958 2.173 4.263 1.00 0.00 C ATOM 34 O PRO A 3 -7.926 1.768 3.719 1.00 0.00 O ATOM 35 CB PRO A 3 -10.244 2.907 2.153 1.00 0.00 C ATOM 36 CG PRO A 3 -9.877 4.036 1.184 1.00 0.00 C ATOM 37 CD PRO A 3 -8.659 4.705 1.814 1.00 0.00 C ATOM 0 HA PRO A 3 -10.543 3.576 4.246 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.783 1.969 1.845 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.322 2.744 2.165 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.647 3.647 0.192 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.700 4.741 1.067 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.729 4.249 1.475 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.606 5.764 1.562 1.00 0.00 H new ATOM 45 N PRO A 4 -9.386 1.582 5.415 1.00 0.00 N ATOM 46 CA PRO A 4 -8.746 0.359 5.985 1.00 0.00 C ATOM 47 C PRO A 4 -8.647 -0.922 5.098 1.00 0.00 C ATOM 48 O PRO A 4 -7.696 -1.690 5.266 1.00 0.00 O ATOM 49 CB PRO A 4 -9.551 0.113 7.276 1.00 0.00 C ATOM 50 CG PRO A 4 -10.169 1.466 7.632 1.00 0.00 C ATOM 51 CD PRO A 4 -10.453 2.122 6.278 1.00 0.00 C ATOM 0 HA PRO A 4 -7.682 0.552 6.119 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.321 -0.642 7.121 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.907 -0.248 8.078 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.082 1.345 8.214 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.487 2.069 8.231 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.444 1.863 5.904 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.410 3.209 6.340 1.00 0.00 H new ATOM 59 N VAL A 5 -9.580 -1.127 4.147 1.00 0.00 N ATOM 60 CA VAL A 5 -9.443 -2.154 3.075 1.00 0.00 C ATOM 61 C VAL A 5 -8.341 -1.852 2.011 1.00 0.00 C ATOM 62 O VAL A 5 -7.669 -2.798 1.605 1.00 0.00 O ATOM 63 CB VAL A 5 -10.849 -2.528 2.493 1.00 0.00 C ATOM 64 CG1 VAL A 5 -11.532 -1.415 1.661 1.00 0.00 C ATOM 65 CG2 VAL A 5 -10.831 -3.846 1.686 1.00 0.00 C ATOM 0 H VAL A 5 -10.447 -0.593 4.093 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.046 -3.055 3.542 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.457 -2.664 3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.498 -1.770 1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.678 -0.533 2.284 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.901 -1.158 0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.832 -4.054 1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.139 -3.751 0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.510 -4.663 2.331 1.00 0.00 H new ATOM 75 N CYS A 6 -8.113 -0.587 1.600 1.00 0.00 N ATOM 76 CA CYS A 6 -6.883 -0.196 0.851 1.00 0.00 C ATOM 77 C CYS A 6 -5.502 -0.433 1.514 1.00 0.00 C ATOM 78 O CYS A 6 -4.500 -0.669 0.832 1.00 0.00 O ATOM 79 CB CYS A 6 -6.874 1.316 0.594 1.00 0.00 C ATOM 80 SG CYS A 6 -5.504 1.656 -0.540 1.00 0.00 S ATOM 0 H CYS A 6 -8.758 0.185 1.770 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.966 -0.848 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.821 1.639 0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.747 1.864 1.527 1.00 0.00 H new ATOM 85 N VAL A 7 -5.466 -0.317 2.843 1.00 0.00 N ATOM 86 CA VAL A 7 -4.262 -0.694 3.660 1.00 0.00 C ATOM 87 C VAL A 7 -3.745 -2.168 3.400 1.00 0.00 C ATOM 88 O VAL A 7 -2.533 -2.392 3.413 1.00 0.00 O ATOM 89 CB VAL A 7 -4.424 -0.264 5.162 1.00 0.00 C ATOM 90 CG1 VAL A 7 -3.210 -0.619 6.054 1.00 0.00 C ATOM 91 CG2 VAL A 7 -4.682 1.258 5.335 1.00 0.00 C ATOM 0 H VAL A 7 -6.247 0.033 3.397 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.421 -0.103 3.298 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.292 -0.838 5.485 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.400 -0.289 7.075 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.054 -1.698 6.044 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.319 -0.120 5.672 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.785 1.491 6.395 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.845 1.819 4.920 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.598 1.534 4.812 1.00 0.00 H new ATOM 101 N ALA A 8 -4.638 -3.118 3.062 1.00 0.00 N ATOM 102 CA ALA A 8 -4.282 -4.321 2.253 1.00 0.00 C ATOM 103 C ALA A 8 -4.224 -4.095 0.698 1.00 0.00 C ATOM 104 O ALA A 8 -3.265 -4.542 0.066 1.00 0.00 O ATOM 105 CB ALA A 8 -5.278 -5.442 2.613 1.00 0.00 C ATOM 0 H ALA A 8 -5.620 -3.083 3.335 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.258 -4.590 2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.043 -6.337 2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.204 -5.666 3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.292 -5.116 2.380 1.00 0.00 H new ATOM 111 N GLN A 9 -5.245 -3.450 0.090 1.00 0.00 N ATOM 112 CA GLN A 9 -5.514 -3.449 -1.366 1.00 0.00 C ATOM 113 C GLN A 9 -5.269 -2.051 -1.995 1.00 0.00 C ATOM 114 O GLN A 9 -6.217 -1.295 -2.242 1.00 0.00 O ATOM 115 CB GLN A 9 -6.985 -3.900 -1.652 1.00 0.00 C ATOM 116 CG GLN A 9 -7.580 -5.100 -0.895 1.00 0.00 C ATOM 117 CD GLN A 9 -6.947 -6.462 -1.225 1.00 0.00 C ATOM 118 OE1 GLN A 9 -5.945 -6.862 -0.633 1.00 0.00 O ATOM 119 NE2 GLN A 9 -7.519 -7.202 -2.165 1.00 0.00 N ATOM 0 H GLN A 9 -5.925 -2.899 0.614 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.821 -4.155 -1.823 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.630 -3.043 -1.460 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -7.056 -4.121 -2.717 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.479 -4.920 0.175 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.647 -5.152 -1.110 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.349 -6.860 -2.649 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.129 -8.114 -2.404 1.00 0.00 H new ATOM 128 N CYS A 10 -4.004 -1.681 -2.258 1.00 0.00 N ATOM 129 CA CYS A 10 -3.679 -0.271 -2.612 1.00 0.00 C ATOM 130 C CYS A 10 -3.669 -0.031 -4.138 1.00 0.00 C ATOM 131 O CYS A 10 -2.701 -0.247 -4.872 1.00 0.00 O ATOM 132 CB CYS A 10 -2.391 0.185 -1.901 1.00 0.00 C ATOM 133 SG CYS A 10 -2.385 1.982 -1.772 1.00 0.00 S ATOM 0 H CYS A 10 -3.203 -2.312 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.482 0.366 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.332 -0.262 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.516 -0.154 -2.456 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.529 2.388 -1.307 1.00 0.00 H new ATOM 138 N VAL A 11 -4.855 0.420 -4.541 1.00 0.00 N ATOM 139 CA VAL A 11 -5.294 0.549 -5.940 1.00 0.00 C ATOM 140 C VAL A 11 -5.107 2.006 -6.489 1.00 0.00 C ATOM 141 O VAL A 11 -4.876 2.936 -5.705 1.00 0.00 O ATOM 142 CB VAL A 11 -6.752 -0.010 -6.035 1.00 0.00 C ATOM 143 CG1 VAL A 11 -6.822 -1.508 -5.658 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.811 0.761 -5.209 1.00 0.00 C ATOM 0 H VAL A 11 -5.570 0.720 -3.879 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.663 -0.045 -6.602 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.006 0.132 -7.085 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.852 -1.855 -5.737 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.192 -2.084 -6.336 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.472 -1.642 -4.635 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.787 0.295 -5.343 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.538 0.736 -4.154 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.854 1.796 -5.548 1.00 0.00 H new ATOM 154 N PRO A 12 -5.221 2.262 -7.822 1.00 0.00 N ATOM 155 CA PRO A 12 -5.213 3.637 -8.397 1.00 0.00 C ATOM 156 C PRO A 12 -6.316 4.658 -7.995 1.00 0.00 C ATOM 157 O PRO A 12 -6.043 5.861 -7.961 1.00 0.00 O ATOM 158 CB PRO A 12 -5.183 3.383 -9.920 1.00 0.00 C ATOM 159 CG PRO A 12 -4.710 1.938 -10.102 1.00 0.00 C ATOM 160 CD PRO A 12 -5.195 1.208 -8.848 1.00 0.00 C ATOM 0 HA PRO A 12 -4.358 4.167 -7.976 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.170 3.528 -10.358 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.508 4.079 -10.418 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.130 1.495 -11.005 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.625 1.886 -10.196 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.181 0.769 -8.996 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.523 0.396 -8.572 1.00 0.00 H new ATOM 168 N THR A 13 -7.518 4.180 -7.637 1.00 0.00 N ATOM 169 CA THR A 13 -8.515 4.983 -6.865 1.00 0.00 C ATOM 170 C THR A 13 -8.069 5.368 -5.404 1.00 0.00 C ATOM 171 O THR A 13 -8.597 6.341 -4.859 1.00 0.00 O ATOM 172 CB THR A 13 -9.888 4.235 -6.903 1.00 0.00 C ATOM 173 OG1 THR A 13 -10.263 3.946 -8.250 1.00 0.00 O ATOM 174 CG2 THR A 13 -11.076 4.999 -6.288 1.00 0.00 C ATOM 0 H THR A 13 -7.836 3.238 -7.865 1.00 0.00 H new ATOM 0 HA THR A 13 -8.606 5.954 -7.352 1.00 0.00 H new ATOM 0 HB THR A 13 -9.708 3.343 -6.302 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.123 3.476 -8.257 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.978 4.392 -6.366 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.869 5.209 -5.239 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.222 5.937 -6.824 1.00 0.00 H new ATOM 182 N CYS A 14 -7.122 4.633 -4.784 1.00 0.00 N ATOM 183 CA CYS A 14 -6.721 4.833 -3.371 1.00 0.00 C ATOM 184 C CYS A 14 -5.550 5.840 -3.159 1.00 0.00 C ATOM 185 O CYS A 14 -4.654 5.917 -4.007 1.00 0.00 O ATOM 186 CB CYS A 14 -6.522 3.489 -2.675 1.00 0.00 C ATOM 187 SG CYS A 14 -5.426 3.489 -1.272 1.00 0.00 S ATOM 0 H CYS A 14 -6.611 3.882 -5.248 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.553 5.336 -2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.496 3.123 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.142 2.776 -3.407 1.00 0.00 H new ATOM 192 N PRO A 15 -5.517 6.593 -2.015 1.00 0.00 N ATOM 193 CA PRO A 15 -4.404 7.520 -1.674 1.00 0.00 C ATOM 194 C PRO A 15 -2.981 6.889 -1.563 1.00 0.00 C ATOM 195 O PRO A 15 -2.831 5.697 -1.278 1.00 0.00 O ATOM 196 CB PRO A 15 -4.843 8.115 -0.317 1.00 0.00 C ATOM 197 CG PRO A 15 -6.306 7.738 -0.088 1.00 0.00 C ATOM 198 CD PRO A 15 -6.606 6.567 -1.019 1.00 0.00 C ATOM 0 HA PRO A 15 -4.269 8.240 -2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.219 7.728 0.489 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.724 9.199 -0.320 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.476 7.459 0.952 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.962 8.582 -0.303 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.623 5.623 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.580 6.678 -1.494 1.00 0.00 H new ATOM 206 N GLN A 16 -1.940 7.724 -1.752 1.00 0.00 N ATOM 207 CA GLN A 16 -0.517 7.307 -1.614 1.00 0.00 C ATOM 208 C GLN A 16 -0.009 7.106 -0.161 1.00 0.00 C ATOM 209 O GLN A 16 0.634 6.093 0.133 1.00 0.00 O ATOM 210 CB GLN A 16 0.374 8.240 -2.484 1.00 0.00 C ATOM 211 CG GLN A 16 1.800 7.746 -2.834 1.00 0.00 C ATOM 212 CD GLN A 16 2.851 7.794 -1.708 1.00 0.00 C ATOM 213 OE1 GLN A 16 3.248 6.764 -1.163 1.00 0.00 O ATOM 214 NE2 GLN A 16 3.331 8.973 -1.343 1.00 0.00 N ATOM 0 H GLN A 16 -2.054 8.706 -2.004 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.442 6.290 -1.999 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.153 8.433 -3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.467 9.195 -1.967 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.726 6.717 -3.185 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.170 8.341 -3.669 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.998 9.823 -1.799 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.034 9.032 -0.606 1.00 0.00 H new ATOM 223 N TYR A 17 -0.352 8.028 0.745 1.00 0.00 N ATOM 224 CA TYR A 17 -0.382 7.780 2.200 1.00 0.00 C ATOM 225 C TYR A 17 -1.217 6.562 2.727 1.00 0.00 C ATOM 226 O TYR A 17 -0.966 6.123 3.851 1.00 0.00 O ATOM 227 CB TYR A 17 -0.795 9.128 2.848 1.00 0.00 C ATOM 228 CG TYR A 17 -2.186 9.743 2.558 1.00 0.00 C ATOM 229 CD1 TYR A 17 -3.315 9.353 3.287 1.00 0.00 C ATOM 230 CD2 TYR A 17 -2.309 10.753 1.596 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.544 9.960 3.053 1.00 0.00 C ATOM 232 CE2 TYR A 17 -3.539 11.361 1.366 1.00 0.00 C ATOM 233 CZ TYR A 17 -4.658 10.967 2.094 1.00 0.00 C ATOM 234 OH TYR A 17 -5.861 11.581 1.870 1.00 0.00 O ATOM 0 H TYR A 17 -0.620 8.979 0.491 1.00 0.00 H new ATOM 0 HA TYR A 17 0.613 7.448 2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.716 9.004 3.928 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.049 9.867 2.557 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.232 8.578 4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.443 11.062 1.029 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.413 9.651 3.615 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.626 12.139 0.622 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.757 12.258 1.169 1.00 0.00 H new ATOM 244 N CYS A 18 -2.169 6.016 1.938 1.00 0.00 N ATOM 245 CA CYS A 18 -2.874 4.756 2.251 1.00 0.00 C ATOM 246 C CYS A 18 -2.126 3.431 1.926 1.00 0.00 C ATOM 247 O CYS A 18 -2.323 2.440 2.635 1.00 0.00 O ATOM 248 CB CYS A 18 -4.265 4.785 1.602 1.00 0.00 C ATOM 249 SG CYS A 18 -5.408 3.736 2.509 1.00 0.00 S ATOM 0 H CYS A 18 -2.471 6.441 1.061 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.941 4.730 3.339 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.641 5.808 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.197 4.448 0.568 1.00 0.00 H new