USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 197 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 Set 1.1: A 5 SER OG : rot 107:sc= 1.13 USER MOD Set 1.2: A 28 SER OG : rot -41:sc= -2.03! USER MOD Single : A 1 ARG N :NH3+ -149:sc= 0.0185 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -9.21! C(o=-9.2!,f=-8.7!) USER MOD Single : A 15 LYS NZ :NH3+ -143:sc= -0.0079 (180deg=-0.516) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.593 7.377 5.717 1.00 0.00 N ATOM 2 CA ARG A 1 -4.362 6.799 6.329 1.00 0.00 C ATOM 3 C ARG A 1 -3.459 6.212 5.240 1.00 0.00 C ATOM 4 O ARG A 1 -3.450 6.670 4.115 1.00 0.00 O ATOM 5 CB ARG A 1 -4.863 5.699 7.268 1.00 0.00 C ATOM 6 CG ARG A 1 -4.008 5.675 8.537 1.00 0.00 C ATOM 7 CD ARG A 1 -3.820 4.228 8.998 1.00 0.00 C ATOM 8 NE ARG A 1 -3.178 4.332 10.338 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.071 5.010 10.483 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.195 5.044 9.516 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.842 5.654 11.594 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.921 8.181 6.290 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.381 7.702 4.752 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.337 6.651 5.682 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.773 7.546 6.860 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.908 5.875 7.525 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.816 4.732 6.768 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.039 6.135 8.344 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.488 6.259 9.323 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.775 3.705 9.057 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.193 3.670 8.302 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.603 3.873 11.144 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.375 4.541 8.647 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.331 5.573 9.629 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.527 5.628 12.349 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.978 6.184 11.708 1.00 0.00 H new ATOM 27 N CYS A 2 -2.701 5.203 5.565 1.00 0.00 N ATOM 28 CA CYS A 2 -1.799 4.588 4.548 1.00 0.00 C ATOM 29 C CYS A 2 -1.343 3.206 5.004 1.00 0.00 C ATOM 30 O CYS A 2 -1.028 2.990 6.158 1.00 0.00 O ATOM 31 CB CYS A 2 -0.612 5.535 4.437 1.00 0.00 C ATOM 32 SG CYS A 2 0.052 5.891 6.084 1.00 0.00 S ATOM 0 H CYS A 2 -2.666 4.776 6.491 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.300 4.453 3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.162 5.089 3.812 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.919 6.461 3.952 1.00 0.00 H new ATOM 37 N LEU A 3 -1.305 2.271 4.101 1.00 0.00 N ATOM 38 CA LEU A 3 -0.867 0.897 4.471 1.00 0.00 C ATOM 39 C LEU A 3 0.558 0.938 5.019 1.00 0.00 C ATOM 40 O LEU A 3 1.462 1.411 4.358 1.00 0.00 O ATOM 41 CB LEU A 3 -0.916 0.099 3.167 1.00 0.00 C ATOM 42 CG LEU A 3 -2.370 -0.208 2.806 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.534 -0.186 1.286 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.746 -1.593 3.338 1.00 0.00 C ATOM 0 H LEU A 3 -1.558 2.397 3.121 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.497 0.453 5.242 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.444 0.666 2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.354 -0.829 3.276 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.021 0.543 3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.570 -0.405 1.029 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.266 0.800 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.883 -0.937 0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.782 -1.812 3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.094 -2.344 2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.629 -1.611 4.422 1.00 0.00 H new ATOM 56 N PRO A 4 0.717 0.437 6.214 1.00 0.00 N ATOM 57 CA PRO A 4 2.053 0.418 6.850 1.00 0.00 C ATOM 58 C PRO A 4 2.948 -0.598 6.141 1.00 0.00 C ATOM 59 O PRO A 4 2.588 -1.747 5.985 1.00 0.00 O ATOM 60 CB PRO A 4 1.761 -0.011 8.286 1.00 0.00 C ATOM 61 CG PRO A 4 0.470 -0.760 8.206 1.00 0.00 C ATOM 62 CD PRO A 4 -0.315 -0.154 7.073 1.00 0.00 C ATOM 0 HA PRO A 4 2.574 1.374 6.802 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.559 -0.640 8.681 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.678 0.851 8.947 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.649 -1.821 8.029 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.081 -0.682 9.143 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.897 -0.907 6.541 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.018 0.598 7.430 1.00 0.00 H new ATOM 70 N SER A 5 4.102 -0.176 5.694 1.00 0.00 N ATOM 71 CA SER A 5 5.014 -1.110 4.979 1.00 0.00 C ATOM 72 C SER A 5 4.982 -2.493 5.630 1.00 0.00 C ATOM 73 O SER A 5 4.627 -2.642 6.782 1.00 0.00 O ATOM 74 CB SER A 5 6.404 -0.487 5.105 1.00 0.00 C ATOM 75 OG SER A 5 7.380 -1.432 4.683 1.00 0.00 O ATOM 0 H SER A 5 4.451 0.777 5.795 1.00 0.00 H new ATOM 0 HA SER A 5 4.723 -1.248 3.937 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.468 0.416 4.497 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.590 -0.190 6.137 1.00 0.00 H new ATOM 0 HG SER A 5 7.738 -1.165 3.811 1.00 0.00 H new ATOM 81 N GLY A 6 5.333 -3.508 4.892 1.00 0.00 N ATOM 82 CA GLY A 6 5.304 -4.883 5.459 1.00 0.00 C ATOM 83 C GLY A 6 3.923 -5.489 5.207 1.00 0.00 C ATOM 84 O GLY A 6 3.552 -6.485 5.796 1.00 0.00 O ATOM 0 H GLY A 6 5.639 -3.444 3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.076 -5.498 4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.515 -4.855 6.528 1.00 0.00 H new ATOM 88 N LYS A 7 3.158 -4.890 4.334 1.00 0.00 N ATOM 89 CA LYS A 7 1.796 -5.420 4.033 1.00 0.00 C ATOM 90 C LYS A 7 1.614 -5.548 2.519 1.00 0.00 C ATOM 91 O LYS A 7 2.427 -5.083 1.752 1.00 0.00 O ATOM 92 CB LYS A 7 0.831 -4.381 4.606 1.00 0.00 C ATOM 93 CG LYS A 7 -0.264 -5.082 5.412 1.00 0.00 C ATOM 94 CD LYS A 7 0.361 -5.799 6.612 1.00 0.00 C ATOM 95 CE LYS A 7 -0.448 -7.057 6.932 1.00 0.00 C ATOM 96 NZ LYS A 7 0.563 -8.144 7.053 1.00 0.00 N ATOM 0 H LYS A 7 3.419 -4.052 3.814 1.00 0.00 H new ATOM 0 HA LYS A 7 1.627 -6.408 4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.372 -3.680 5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.386 -3.800 3.798 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.001 -4.355 5.753 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.791 -5.798 4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.395 -6.065 6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.379 -5.136 7.477 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.013 -6.939 7.857 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.169 -7.274 6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.084 -9.041 7.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.081 -8.238 6.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.231 -7.913 7.816 1.00 0.00 H new ATOM 110 N ALA A 8 0.564 -6.180 2.079 1.00 0.00 N ATOM 111 CA ALA A 8 0.353 -6.328 0.608 1.00 0.00 C ATOM 112 C ALA A 8 -0.493 -5.180 0.055 1.00 0.00 C ATOM 113 O ALA A 8 -1.668 -5.066 0.343 1.00 0.00 O ATOM 114 CB ALA A 8 -0.375 -7.661 0.442 1.00 0.00 C ATOM 0 H ALA A 8 -0.155 -6.600 2.668 1.00 0.00 H new ATOM 0 HA ALA A 8 1.296 -6.304 0.062 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.567 -7.842 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.243 -8.465 0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.321 -7.628 0.982 1.00 0.00 H new ATOM 120 N CYS A 9 0.091 -4.341 -0.756 1.00 0.00 N ATOM 121 CA CYS A 9 -0.688 -3.219 -1.348 1.00 0.00 C ATOM 122 C CYS A 9 -1.270 -3.664 -2.692 1.00 0.00 C ATOM 123 O CYS A 9 -0.649 -3.533 -3.727 1.00 0.00 O ATOM 124 CB CYS A 9 0.319 -2.082 -1.538 1.00 0.00 C ATOM 125 SG CYS A 9 1.673 -2.640 -2.601 1.00 0.00 S ATOM 0 H CYS A 9 1.072 -4.384 -1.033 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.521 -2.905 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.173 -1.217 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.710 -1.764 -0.572 1.00 0.00 H new ATOM 130 N ALA A 10 -2.459 -4.197 -2.680 1.00 0.00 N ATOM 131 CA ALA A 10 -3.082 -4.657 -3.952 1.00 0.00 C ATOM 132 C ALA A 10 -4.245 -3.742 -4.306 1.00 0.00 C ATOM 133 O ALA A 10 -5.388 -4.150 -4.355 1.00 0.00 O ATOM 134 CB ALA A 10 -3.573 -6.078 -3.671 1.00 0.00 C ATOM 0 H ALA A 10 -3.027 -4.334 -1.844 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.387 -4.637 -4.791 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.045 -6.483 -4.566 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.728 -6.706 -3.390 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.297 -6.058 -2.856 1.00 0.00 H new ATOM 140 N GLY A 11 -3.952 -2.501 -4.544 1.00 0.00 N ATOM 141 CA GLY A 11 -5.023 -1.535 -4.890 1.00 0.00 C ATOM 142 C GLY A 11 -4.387 -0.210 -5.295 1.00 0.00 C ATOM 143 O GLY A 11 -4.527 0.789 -4.624 1.00 0.00 O ATOM 0 H GLY A 11 -3.010 -2.111 -4.514 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.632 -1.925 -5.706 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.687 -1.389 -4.038 1.00 0.00 H new ATOM 147 N VAL A 12 -3.684 -0.188 -6.386 1.00 0.00 N ATOM 148 CA VAL A 12 -3.052 1.088 -6.821 1.00 0.00 C ATOM 149 C VAL A 12 -4.101 2.201 -6.820 1.00 0.00 C ATOM 150 O VAL A 12 -3.809 3.351 -6.558 1.00 0.00 O ATOM 151 CB VAL A 12 -2.548 0.831 -8.240 1.00 0.00 C ATOM 152 CG1 VAL A 12 -1.268 -0.005 -8.185 1.00 0.00 C ATOM 153 CG2 VAL A 12 -3.613 0.080 -9.043 1.00 0.00 C ATOM 0 H VAL A 12 -3.518 -0.990 -6.994 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.242 1.397 -6.161 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.340 1.786 -8.724 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.909 -0.188 -9.198 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.506 0.533 -7.622 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.476 -0.957 -7.696 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.247 -0.100 -10.054 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.828 -0.873 -8.560 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.524 0.678 -9.088 1.00 0.00 H new ATOM 163 N THR A 13 -5.325 1.858 -7.111 1.00 0.00 N ATOM 164 CA THR A 13 -6.415 2.878 -7.132 1.00 0.00 C ATOM 165 C THR A 13 -7.059 3.003 -5.747 1.00 0.00 C ATOM 166 O THR A 13 -7.685 3.997 -5.439 1.00 0.00 O ATOM 167 CB THR A 13 -7.431 2.349 -8.144 1.00 0.00 C ATOM 168 OG1 THR A 13 -8.451 3.319 -8.340 1.00 0.00 O ATOM 169 CG2 THR A 13 -8.048 1.052 -7.616 1.00 0.00 C ATOM 0 H THR A 13 -5.621 0.908 -7.337 1.00 0.00 H new ATOM 0 HA THR A 13 -6.044 3.868 -7.399 1.00 0.00 H new ATOM 0 HB THR A 13 -6.933 2.151 -9.093 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.102 2.982 -8.990 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.773 0.674 -8.337 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.263 0.310 -7.467 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.548 1.247 -6.667 1.00 0.00 H new ATOM 177 N GLN A 14 -6.917 1.997 -4.918 1.00 0.00 N ATOM 178 CA GLN A 14 -7.522 2.045 -3.550 1.00 0.00 C ATOM 179 C GLN A 14 -7.425 3.470 -2.978 1.00 0.00 C ATOM 180 O GLN A 14 -6.612 4.267 -3.403 1.00 0.00 O ATOM 181 CB GLN A 14 -6.714 1.014 -2.721 1.00 0.00 C ATOM 182 CG GLN A 14 -5.743 1.699 -1.745 1.00 0.00 C ATOM 183 CD GLN A 14 -4.513 2.202 -2.502 1.00 0.00 C ATOM 184 OE1 GLN A 14 -4.600 3.125 -3.286 1.00 0.00 O ATOM 185 NE2 GLN A 14 -3.359 1.628 -2.297 1.00 0.00 N ATOM 0 H GLN A 14 -6.406 1.141 -5.131 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.584 1.799 -3.542 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -7.401 0.378 -2.163 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.154 0.365 -3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -6.241 2.532 -1.248 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.441 0.998 -0.967 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.285 0.853 -1.639 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.531 1.955 -2.795 1.00 0.00 H new ATOM 194 N LYS A 15 -8.257 3.800 -2.027 1.00 0.00 N ATOM 195 CA LYS A 15 -8.214 5.174 -1.447 1.00 0.00 C ATOM 196 C LYS A 15 -6.987 5.334 -0.551 1.00 0.00 C ATOM 197 O LYS A 15 -6.384 6.387 -0.490 1.00 0.00 O ATOM 198 CB LYS A 15 -9.500 5.298 -0.629 1.00 0.00 C ATOM 199 CG LYS A 15 -10.706 5.028 -1.534 1.00 0.00 C ATOM 200 CD LYS A 15 -11.714 6.172 -1.399 1.00 0.00 C ATOM 201 CE LYS A 15 -12.943 5.870 -2.259 1.00 0.00 C ATOM 202 NZ LYS A 15 -12.485 6.045 -3.666 1.00 0.00 N ATOM 0 H LYS A 15 -8.962 3.181 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.144 5.944 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.487 4.590 0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.573 6.295 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.382 4.935 -2.571 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.174 4.083 -1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.007 6.292 -0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.259 7.111 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.306 4.857 -2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -13.764 6.547 -2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.249 6.470 -4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.653 6.668 -3.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.233 5.119 -4.067 1.00 0.00 H new ATOM 216 N ILE A 16 -6.616 4.297 0.143 1.00 0.00 N ATOM 217 CA ILE A 16 -5.425 4.384 1.040 1.00 0.00 C ATOM 218 C ILE A 16 -4.201 3.763 0.359 1.00 0.00 C ATOM 219 O ILE A 16 -4.073 2.556 0.293 1.00 0.00 O ATOM 220 CB ILE A 16 -5.810 3.585 2.286 1.00 0.00 C ATOM 221 CG1 ILE A 16 -7.000 4.260 2.973 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.624 3.537 3.251 1.00 0.00 C ATOM 223 CD1 ILE A 16 -7.962 3.189 3.495 1.00 0.00 C ATOM 0 H ILE A 16 -7.084 3.391 0.130 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.163 5.414 1.281 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.082 2.570 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.652 4.884 3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.515 4.916 2.271 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.900 2.967 4.138 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.776 3.058 2.762 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.350 4.551 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.810 3.669 3.984 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.319 2.583 2.662 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.443 2.551 4.211 1.00 0.00 H new ATOM 235 N PRO A 17 -3.340 4.616 -0.128 1.00 0.00 N ATOM 236 CA PRO A 17 -2.111 4.153 -0.817 1.00 0.00 C ATOM 237 C PRO A 17 -1.076 3.658 0.197 1.00 0.00 C ATOM 238 O PRO A 17 -1.215 3.857 1.388 1.00 0.00 O ATOM 239 CB PRO A 17 -1.607 5.405 -1.528 1.00 0.00 C ATOM 240 CG PRO A 17 -2.160 6.553 -0.744 1.00 0.00 C ATOM 241 CD PRO A 17 -3.433 6.079 -0.085 1.00 0.00 C ATOM 0 HA PRO A 17 -2.294 3.320 -1.496 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.518 5.433 -1.551 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.949 5.434 -2.563 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.442 6.888 0.005 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.359 7.403 -1.397 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.510 6.443 0.940 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.314 6.437 -0.617 1.00 0.00 H new ATOM 249 N CYS A 18 -0.034 3.021 -0.268 1.00 0.00 N ATOM 250 CA CYS A 18 1.013 2.525 0.670 1.00 0.00 C ATOM 251 C CYS A 18 1.760 3.714 1.281 1.00 0.00 C ATOM 252 O CYS A 18 2.417 4.472 0.594 1.00 0.00 O ATOM 253 CB CYS A 18 1.941 1.659 -0.192 1.00 0.00 C ATOM 254 SG CYS A 18 3.523 1.397 0.655 1.00 0.00 S ATOM 0 H CYS A 18 0.136 2.824 -1.254 1.00 0.00 H new ATOM 0 HA CYS A 18 0.603 1.953 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.467 0.699 -0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.111 2.143 -1.154 1.00 0.00 H new ATOM 259 N CYS A 19 1.658 3.870 2.573 1.00 0.00 N ATOM 260 CA CYS A 19 2.352 4.995 3.267 1.00 0.00 C ATOM 261 C CYS A 19 3.743 5.105 2.688 1.00 0.00 C ATOM 262 O CYS A 19 4.300 6.172 2.527 1.00 0.00 O ATOM 263 CB CYS A 19 2.406 4.578 4.737 1.00 0.00 C ATOM 264 SG CYS A 19 2.047 6.007 5.787 1.00 0.00 S ATOM 0 H CYS A 19 1.117 3.259 3.185 1.00 0.00 H new ATOM 0 HA CYS A 19 1.856 5.959 3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.684 3.784 4.927 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.391 4.177 4.976 1.00 0.00 H new ATOM 269 N GLY A 20 4.274 3.983 2.325 1.00 0.00 N ATOM 270 CA GLY A 20 5.610 3.960 1.687 1.00 0.00 C ATOM 271 C GLY A 20 5.362 3.886 0.189 1.00 0.00 C ATOM 272 O GLY A 20 4.829 4.804 -0.402 1.00 0.00 O ATOM 0 H GLY A 20 3.836 3.069 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.180 4.853 1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.190 3.103 2.029 1.00 0.00 H new ATOM 276 N SER A 21 5.690 2.794 -0.428 1.00 0.00 N ATOM 277 CA SER A 21 5.403 2.678 -1.877 1.00 0.00 C ATOM 278 C SER A 21 4.956 1.253 -2.214 1.00 0.00 C ATOM 279 O SER A 21 5.466 0.292 -1.678 1.00 0.00 O ATOM 280 CB SER A 21 6.712 3.026 -2.582 1.00 0.00 C ATOM 281 OG SER A 21 7.785 2.920 -1.654 1.00 0.00 O ATOM 0 H SER A 21 6.139 1.985 0.001 1.00 0.00 H new ATOM 0 HA SER A 21 4.597 3.341 -2.191 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.876 2.353 -3.424 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.664 4.037 -2.987 1.00 0.00 H new ATOM 0 HG SER A 21 8.628 3.141 -2.102 1.00 0.00 H new ATOM 287 N CYS A 22 4.007 1.107 -3.097 1.00 0.00 N ATOM 288 CA CYS A 22 3.537 -0.261 -3.459 1.00 0.00 C ATOM 289 C CYS A 22 4.502 -0.906 -4.456 1.00 0.00 C ATOM 290 O CYS A 22 4.272 -0.898 -5.649 1.00 0.00 O ATOM 291 CB CYS A 22 2.164 -0.056 -4.099 1.00 0.00 C ATOM 292 SG CYS A 22 1.369 -1.664 -4.343 1.00 0.00 S ATOM 0 H CYS A 22 3.538 1.872 -3.582 1.00 0.00 H new ATOM 0 HA CYS A 22 3.487 -0.921 -2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.544 0.576 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.269 0.459 -5.054 1.00 0.00 H new ATOM 297 N VAL A 23 5.582 -1.462 -3.978 1.00 0.00 N ATOM 298 CA VAL A 23 6.559 -2.104 -4.903 1.00 0.00 C ATOM 299 C VAL A 23 6.540 -3.623 -4.738 1.00 0.00 C ATOM 300 O VAL A 23 6.568 -4.144 -3.642 1.00 0.00 O ATOM 301 CB VAL A 23 7.922 -1.541 -4.508 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.040 -0.093 -4.987 1.00 0.00 C ATOM 303 CG2 VAL A 23 8.075 -1.589 -2.985 1.00 0.00 C ATOM 0 H VAL A 23 5.830 -1.499 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 23 6.321 -1.898 -5.947 1.00 0.00 H new ATOM 0 HB VAL A 23 8.706 -2.140 -4.971 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.014 0.306 -4.703 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.936 -0.059 -6.071 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.255 0.507 -4.528 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.048 -1.187 -2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.289 -0.993 -2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.997 -2.621 -2.644 1.00 0.00 H new ATOM 313 N ARG A 24 6.494 -4.331 -5.831 1.00 0.00 N ATOM 314 CA ARG A 24 6.466 -5.818 -5.769 1.00 0.00 C ATOM 315 C ARG A 24 5.211 -6.277 -5.050 1.00 0.00 C ATOM 316 O ARG A 24 5.192 -7.269 -4.349 1.00 0.00 O ATOM 317 CB ARG A 24 7.727 -6.229 -5.008 1.00 0.00 C ATOM 318 CG ARG A 24 8.811 -6.646 -6.003 1.00 0.00 C ATOM 319 CD ARG A 24 9.002 -8.164 -5.949 1.00 0.00 C ATOM 320 NE ARG A 24 7.891 -8.720 -6.771 1.00 0.00 N ATOM 321 CZ ARG A 24 8.093 -9.770 -7.520 1.00 0.00 C ATOM 322 NH1 ARG A 24 9.030 -10.624 -7.209 1.00 0.00 N ATOM 323 NH2 ARG A 24 7.354 -9.967 -8.577 1.00 0.00 N ATOM 0 H ARG A 24 6.474 -3.940 -6.773 1.00 0.00 H new ATOM 0 HA ARG A 24 6.449 -6.273 -6.759 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.081 -5.400 -4.395 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.503 -7.053 -4.331 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.530 -6.340 -7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.749 -6.143 -5.767 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.973 -8.454 -6.350 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.957 -8.532 -4.924 1.00 0.00 H new ATOM 0 HE ARG A 24 6.971 -8.280 -6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.605 -10.471 -6.380 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.187 -11.444 -7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.620 -9.301 -8.817 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.511 -10.787 -9.163 1.00 0.00 H new ATOM 337 N GLY A 25 4.164 -5.545 -5.233 1.00 0.00 N ATOM 338 CA GLY A 25 2.876 -5.893 -4.585 1.00 0.00 C ATOM 339 C GLY A 25 3.058 -5.808 -3.080 1.00 0.00 C ATOM 340 O GLY A 25 2.354 -6.440 -2.317 1.00 0.00 O ATOM 0 H GLY A 25 4.140 -4.706 -5.812 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.091 -5.211 -4.911 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.566 -6.897 -4.873 1.00 0.00 H new ATOM 344 N LYS A 26 4.007 -5.032 -2.644 1.00 0.00 N ATOM 345 CA LYS A 26 4.238 -4.913 -1.188 1.00 0.00 C ATOM 346 C LYS A 26 4.531 -3.460 -0.806 1.00 0.00 C ATOM 347 O LYS A 26 5.248 -2.765 -1.490 1.00 0.00 O ATOM 348 CB LYS A 26 5.453 -5.799 -0.905 1.00 0.00 C ATOM 349 CG LYS A 26 5.441 -6.228 0.565 1.00 0.00 C ATOM 350 CD LYS A 26 6.255 -7.514 0.735 1.00 0.00 C ATOM 351 CE LYS A 26 7.639 -7.339 0.103 1.00 0.00 C ATOM 352 NZ LYS A 26 8.599 -7.500 1.230 1.00 0.00 N ATOM 0 H LYS A 26 4.629 -4.478 -3.233 1.00 0.00 H new ATOM 0 HA LYS A 26 3.366 -5.218 -0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.435 -6.677 -1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.372 -5.257 -1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.859 -5.437 1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.416 -6.389 0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.356 -7.754 1.793 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.734 -8.349 0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.815 -8.082 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.739 -6.359 -0.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.571 -7.393 0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.412 -6.775 1.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.485 -8.444 1.651 1.00 0.00 H new ATOM 366 N CYS A 27 3.980 -3.004 0.287 1.00 0.00 N ATOM 367 CA CYS A 27 4.222 -1.600 0.735 1.00 0.00 C ATOM 368 C CYS A 27 5.675 -1.454 1.211 1.00 0.00 C ATOM 369 O CYS A 27 5.966 -1.504 2.386 1.00 0.00 O ATOM 370 CB CYS A 27 3.230 -1.400 1.886 1.00 0.00 C ATOM 371 SG CYS A 27 3.073 0.357 2.328 1.00 0.00 S ATOM 0 H CYS A 27 3.367 -3.548 0.894 1.00 0.00 H new ATOM 0 HA CYS A 27 4.080 -0.860 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.255 -1.794 1.600 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.560 -1.968 2.756 1.00 0.00 H new ATOM 376 N SER A 28 6.594 -1.287 0.299 1.00 0.00 N ATOM 377 CA SER A 28 8.024 -1.149 0.692 1.00 0.00 C ATOM 378 C SER A 28 8.380 -2.185 1.761 1.00 0.00 C ATOM 379 O SER A 28 8.784 -1.782 2.839 1.00 0.00 O ATOM 380 CB SER A 28 8.147 0.268 1.249 1.00 0.00 C ATOM 381 OG SER A 28 7.521 0.328 2.524 1.00 0.00 O ATOM 382 OXT SER A 28 8.240 -3.366 1.482 1.00 0.00 O ATOM 0 H SER A 28 6.415 -1.240 -0.704 1.00 0.00 H new ATOM 0 HA SER A 28 8.702 -1.315 -0.145 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.197 0.548 1.333 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.681 0.980 0.568 1.00 0.00 H new ATOM 0 HG SER A 28 6.686 -0.185 2.503 1.00 0.00 H new