USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 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 21 SER OG : rot -53:sc= 0.142 USER MOD Set 1.2: A 28 SER OG : rot -74:sc= 0.261 USER MOD Single : A 1 ARG N :NH3+ -161:sc= -0.258 (180deg=-0.894) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -28:sc= 1.1 USER MOD Single : A 14 GLN : amide:sc= -5.69! C(o=-5.7!,f=-3.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.982 7.730 6.157 1.00 0.00 N ATOM 2 CA ARG A 1 -4.364 7.368 4.760 1.00 0.00 C ATOM 3 C ARG A 1 -3.228 6.586 4.088 1.00 0.00 C ATOM 4 O ARG A 1 -2.842 6.871 2.971 1.00 0.00 O ATOM 5 CB ARG A 1 -4.587 8.705 4.050 1.00 0.00 C ATOM 6 CG ARG A 1 -5.709 9.478 4.747 1.00 0.00 C ATOM 7 CD ARG A 1 -6.968 8.613 4.810 1.00 0.00 C ATOM 8 NE ARG A 1 -8.026 9.517 5.344 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.220 9.514 4.816 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.070 8.575 5.130 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.563 10.451 3.975 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.837 7.961 6.702 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.494 6.927 6.603 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.348 8.554 6.141 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.251 6.736 4.725 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.668 9.291 4.060 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.845 8.534 3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.399 9.760 5.753 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.917 10.402 4.207 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.235 8.231 3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.822 7.749 5.458 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.817 10.140 6.124 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.802 7.843 5.788 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -11.003 8.573 4.717 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.898 11.185 3.731 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.496 10.449 3.562 1.00 0.00 H new ATOM 27 N CYS A 2 -2.691 5.606 4.761 1.00 0.00 N ATOM 28 CA CYS A 2 -1.581 4.811 4.161 1.00 0.00 C ATOM 29 C CYS A 2 -1.160 3.688 5.105 1.00 0.00 C ATOM 30 O CYS A 2 -1.180 3.831 6.312 1.00 0.00 O ATOM 31 CB CYS A 2 -0.443 5.808 3.969 1.00 0.00 C ATOM 32 SG CYS A 2 0.115 6.421 5.579 1.00 0.00 S ATOM 0 H CYS A 2 -2.972 5.321 5.699 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.872 4.338 3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.385 5.332 3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.777 6.640 3.349 1.00 0.00 H new ATOM 37 N LEU A 3 -0.779 2.566 4.560 1.00 0.00 N ATOM 38 CA LEU A 3 -0.356 1.427 5.423 1.00 0.00 C ATOM 39 C LEU A 3 1.155 1.230 5.337 1.00 0.00 C ATOM 40 O LEU A 3 1.751 1.403 4.292 1.00 0.00 O ATOM 41 CB LEU A 3 -1.071 0.196 4.860 1.00 0.00 C ATOM 42 CG LEU A 3 -2.538 0.524 4.583 1.00 0.00 C ATOM 43 CD1 LEU A 3 -3.136 -0.557 3.682 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.311 0.572 5.903 1.00 0.00 C ATOM 0 H LEU A 3 -0.742 2.388 3.556 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.605 1.603 6.469 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.583 -0.130 3.941 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.002 -0.630 5.568 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.607 1.493 4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.182 -0.326 3.482 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.586 -0.592 2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.066 -1.525 4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.357 0.806 5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.244 -0.396 6.399 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.884 1.340 6.547 1.00 0.00 H new ATOM 56 N PRO A 4 1.720 0.859 6.448 1.00 0.00 N ATOM 57 CA PRO A 4 3.177 0.613 6.514 1.00 0.00 C ATOM 58 C PRO A 4 3.513 -0.700 5.804 1.00 0.00 C ATOM 59 O PRO A 4 2.663 -1.551 5.624 1.00 0.00 O ATOM 60 CB PRO A 4 3.453 0.512 8.011 1.00 0.00 C ATOM 61 CG PRO A 4 2.152 0.092 8.616 1.00 0.00 C ATOM 62 CD PRO A 4 1.059 0.639 7.736 1.00 0.00 C ATOM 0 HA PRO A 4 3.774 1.387 6.031 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.238 -0.215 8.220 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.787 1.467 8.416 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.089 -0.994 8.679 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.057 0.476 9.632 1.00 0.00 H new ATOM 0 HD2 PRO A 4 0.230 -0.063 7.645 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.649 1.565 8.138 1.00 0.00 H new ATOM 70 N SER A 5 4.737 -0.869 5.388 1.00 0.00 N ATOM 71 CA SER A 5 5.119 -2.123 4.681 1.00 0.00 C ATOM 72 C SER A 5 4.504 -3.345 5.369 1.00 0.00 C ATOM 73 O SER A 5 3.979 -3.263 6.461 1.00 0.00 O ATOM 74 CB SER A 5 6.642 -2.180 4.769 1.00 0.00 C ATOM 75 OG SER A 5 7.037 -2.118 6.134 1.00 0.00 O ATOM 0 H SER A 5 5.490 -0.192 5.507 1.00 0.00 H new ATOM 0 HA SER A 5 4.763 -2.130 3.651 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.010 -3.099 4.314 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.081 -1.351 4.213 1.00 0.00 H new ATOM 0 HG SER A 5 8.014 -2.156 6.194 1.00 0.00 H new ATOM 81 N GLY A 6 4.579 -4.482 4.734 1.00 0.00 N ATOM 82 CA GLY A 6 4.012 -5.716 5.342 1.00 0.00 C ATOM 83 C GLY A 6 2.554 -5.897 4.908 1.00 0.00 C ATOM 84 O GLY A 6 1.881 -6.805 5.352 1.00 0.00 O ATOM 0 H GLY A 6 5.010 -4.609 3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.600 -6.583 5.039 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.071 -5.655 6.429 1.00 0.00 H new ATOM 88 N LYS A 7 2.057 -5.056 4.038 1.00 0.00 N ATOM 89 CA LYS A 7 0.640 -5.221 3.592 1.00 0.00 C ATOM 90 C LYS A 7 0.490 -4.825 2.128 1.00 0.00 C ATOM 91 O LYS A 7 1.089 -3.882 1.665 1.00 0.00 O ATOM 92 CB LYS A 7 -0.183 -4.298 4.481 1.00 0.00 C ATOM 93 CG LYS A 7 -0.398 -4.970 5.835 1.00 0.00 C ATOM 94 CD LYS A 7 -1.862 -4.830 6.250 1.00 0.00 C ATOM 95 CE LYS A 7 -2.319 -6.117 6.938 1.00 0.00 C ATOM 96 NZ LYS A 7 -2.859 -5.677 8.254 1.00 0.00 N ATOM 0 H LYS A 7 2.561 -4.273 3.622 1.00 0.00 H new ATOM 0 HA LYS A 7 0.312 -6.257 3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.330 -3.345 4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.143 -4.081 4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.125 -6.024 5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.248 -4.514 6.585 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.981 -3.982 6.924 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.482 -4.632 5.376 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.080 -6.630 6.350 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.490 -6.813 7.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.193 -6.505 8.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.110 -5.198 8.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.651 -5.020 8.102 1.00 0.00 H new ATOM 110 N ALA A 8 -0.314 -5.547 1.403 1.00 0.00 N ATOM 111 CA ALA A 8 -0.515 -5.237 -0.044 1.00 0.00 C ATOM 112 C ALA A 8 -0.566 -3.727 -0.271 1.00 0.00 C ATOM 113 O ALA A 8 -1.064 -2.980 0.547 1.00 0.00 O ATOM 114 CB ALA A 8 -1.860 -5.869 -0.402 1.00 0.00 C ATOM 0 H ALA A 8 -0.846 -6.345 1.750 1.00 0.00 H new ATOM 0 HA ALA A 8 0.300 -5.621 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.080 -5.684 -1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.816 -6.943 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.644 -5.430 0.215 1.00 0.00 H new ATOM 120 N CYS A 9 -0.052 -3.278 -1.380 1.00 0.00 N ATOM 121 CA CYS A 9 -0.067 -1.818 -1.672 1.00 0.00 C ATOM 122 C CYS A 9 -0.846 -1.554 -2.960 1.00 0.00 C ATOM 123 O CYS A 9 -0.322 -1.023 -3.918 1.00 0.00 O ATOM 124 CB CYS A 9 1.404 -1.432 -1.840 1.00 0.00 C ATOM 125 SG CYS A 9 2.195 -2.554 -3.022 1.00 0.00 S ATOM 0 H CYS A 9 0.379 -3.860 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.548 -1.239 -0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.483 -0.403 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.915 -1.481 -0.879 1.00 0.00 H new ATOM 130 N ALA A 10 -2.096 -1.921 -2.993 1.00 0.00 N ATOM 131 CA ALA A 10 -2.904 -1.690 -4.221 1.00 0.00 C ATOM 132 C ALA A 10 -3.515 -0.292 -4.185 1.00 0.00 C ATOM 133 O ALA A 10 -4.717 -0.120 -4.219 1.00 0.00 O ATOM 134 CB ALA A 10 -3.992 -2.764 -4.193 1.00 0.00 C ATOM 0 H ALA A 10 -2.592 -2.370 -2.224 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.307 -1.751 -5.131 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.630 -2.658 -5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.529 -3.751 -4.198 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.593 -2.650 -3.291 1.00 0.00 H new ATOM 140 N GLY A 11 -2.682 0.706 -4.122 1.00 0.00 N ATOM 141 CA GLY A 11 -3.184 2.108 -4.086 1.00 0.00 C ATOM 142 C GLY A 11 -4.050 2.370 -5.316 1.00 0.00 C ATOM 143 O GLY A 11 -5.119 2.941 -5.228 1.00 0.00 O ATOM 0 H GLY A 11 -1.667 0.611 -4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.763 2.275 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.346 2.805 -4.063 1.00 0.00 H new ATOM 147 N VAL A 12 -3.592 1.958 -6.464 1.00 0.00 N ATOM 148 CA VAL A 12 -4.382 2.185 -7.710 1.00 0.00 C ATOM 149 C VAL A 12 -5.754 1.513 -7.615 1.00 0.00 C ATOM 150 O VAL A 12 -6.727 1.990 -8.167 1.00 0.00 O ATOM 151 CB VAL A 12 -3.558 1.556 -8.836 1.00 0.00 C ATOM 152 CG1 VAL A 12 -2.400 2.485 -9.205 1.00 0.00 C ATOM 153 CG2 VAL A 12 -3.002 0.202 -8.387 1.00 0.00 C ATOM 0 H VAL A 12 -2.704 1.473 -6.596 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.563 3.246 -7.881 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.200 1.408 -9.705 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.814 2.036 -10.007 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.795 3.445 -9.538 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.764 2.638 -8.333 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.417 -0.237 -9.195 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.366 0.342 -7.513 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.827 -0.464 -8.133 1.00 0.00 H new ATOM 163 N THR A 13 -5.841 0.404 -6.935 1.00 0.00 N ATOM 164 CA THR A 13 -7.154 -0.301 -6.825 1.00 0.00 C ATOM 165 C THR A 13 -7.643 -0.345 -5.370 1.00 0.00 C ATOM 166 O THR A 13 -8.348 -1.253 -4.977 1.00 0.00 O ATOM 167 CB THR A 13 -6.886 -1.716 -7.339 1.00 0.00 C ATOM 168 OG1 THR A 13 -8.041 -2.521 -7.130 1.00 0.00 O ATOM 169 CG2 THR A 13 -5.694 -2.313 -6.587 1.00 0.00 C ATOM 0 H THR A 13 -5.064 -0.046 -6.451 1.00 0.00 H new ATOM 0 HA THR A 13 -7.932 0.209 -7.394 1.00 0.00 H new ATOM 0 HB THR A 13 -6.659 -1.683 -8.404 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.543 -2.180 -6.361 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.502 -3.322 -6.952 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.813 -1.693 -6.752 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.918 -2.350 -5.521 1.00 0.00 H new ATOM 177 N GLN A 14 -7.295 0.627 -4.571 1.00 0.00 N ATOM 178 CA GLN A 14 -7.764 0.627 -3.152 1.00 0.00 C ATOM 179 C GLN A 14 -7.849 2.063 -2.622 1.00 0.00 C ATOM 180 O GLN A 14 -7.506 3.009 -3.304 1.00 0.00 O ATOM 181 CB GLN A 14 -6.732 -0.214 -2.381 1.00 0.00 C ATOM 182 CG GLN A 14 -5.641 0.678 -1.780 1.00 0.00 C ATOM 183 CD GLN A 14 -4.714 -0.168 -0.904 1.00 0.00 C ATOM 184 OE1 GLN A 14 -5.157 -0.803 0.033 1.00 0.00 O ATOM 185 NE2 GLN A 14 -3.438 -0.203 -1.169 1.00 0.00 N ATOM 0 H GLN A 14 -6.709 1.419 -4.836 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.764 0.207 -3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -7.230 -0.771 -1.588 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.281 -0.947 -3.050 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.070 1.158 -2.575 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.093 1.474 -1.187 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.066 0.330 -1.955 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.812 -0.763 -0.590 1.00 0.00 H new ATOM 194 N LYS A 15 -8.320 2.232 -1.418 1.00 0.00 N ATOM 195 CA LYS A 15 -8.448 3.608 -0.853 1.00 0.00 C ATOM 196 C LYS A 15 -7.162 4.040 -0.136 1.00 0.00 C ATOM 197 O LYS A 15 -6.802 5.200 -0.147 1.00 0.00 O ATOM 198 CB LYS A 15 -9.610 3.523 0.138 1.00 0.00 C ATOM 199 CG LYS A 15 -9.229 2.604 1.300 1.00 0.00 C ATOM 200 CD LYS A 15 -10.494 1.981 1.895 1.00 0.00 C ATOM 201 CE LYS A 15 -10.488 2.163 3.416 1.00 0.00 C ATOM 202 NZ LYS A 15 -9.921 0.894 3.954 1.00 0.00 N ATOM 0 H LYS A 15 -8.622 1.479 -0.800 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.622 4.347 -1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.855 4.517 0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.501 3.143 -0.362 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.554 1.821 0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.695 3.169 2.064 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.379 2.450 1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.542 0.921 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.883 3.021 3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.494 2.338 3.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.885 0.943 4.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.522 0.096 3.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.960 0.757 3.580 1.00 0.00 H new ATOM 216 N ILE A 16 -6.473 3.131 0.497 1.00 0.00 N ATOM 217 CA ILE A 16 -5.224 3.521 1.219 1.00 0.00 C ATOM 218 C ILE A 16 -3.994 2.850 0.590 1.00 0.00 C ATOM 219 O ILE A 16 -3.824 1.650 0.682 1.00 0.00 O ATOM 220 CB ILE A 16 -5.435 3.031 2.654 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.468 3.922 3.345 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.118 3.105 3.428 1.00 0.00 C ATOM 223 CD1 ILE A 16 -7.051 3.187 4.554 1.00 0.00 C ATOM 0 H ILE A 16 -6.716 2.142 0.547 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.042 4.595 1.172 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.786 1.999 2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.004 4.855 3.663 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.263 4.183 2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.275 2.755 4.448 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.373 2.477 2.940 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.766 4.136 3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.787 3.823 5.046 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.530 2.266 4.223 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.251 2.948 5.255 1.00 0.00 H new ATOM 235 N PRO A 17 -3.170 3.659 -0.027 1.00 0.00 N ATOM 236 CA PRO A 17 -1.936 3.150 -0.674 1.00 0.00 C ATOM 237 C PRO A 17 -0.828 2.944 0.364 1.00 0.00 C ATOM 238 O PRO A 17 -1.013 3.173 1.542 1.00 0.00 O ATOM 239 CB PRO A 17 -1.561 4.263 -1.645 1.00 0.00 C ATOM 240 CG PRO A 17 -2.164 5.512 -1.078 1.00 0.00 C ATOM 241 CD PRO A 17 -3.316 5.110 -0.187 1.00 0.00 C ATOM 0 HA PRO A 17 -2.077 2.186 -1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.479 4.356 -1.735 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.948 4.059 -2.643 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.420 6.071 -0.510 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.511 6.165 -1.879 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.271 5.622 0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.275 5.365 -0.639 1.00 0.00 H new ATOM 249 N CYS A 18 0.322 2.511 -0.075 1.00 0.00 N ATOM 250 CA CYS A 18 1.455 2.284 0.871 1.00 0.00 C ATOM 251 C CYS A 18 2.066 3.624 1.295 1.00 0.00 C ATOM 252 O CYS A 18 2.596 4.366 0.491 1.00 0.00 O ATOM 253 CB CYS A 18 2.459 1.441 0.078 1.00 0.00 C ATOM 254 SG CYS A 18 4.005 1.264 1.010 1.00 0.00 S ATOM 0 H CYS A 18 0.528 2.303 -1.052 1.00 0.00 H new ATOM 0 HA CYS A 18 1.145 1.784 1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.036 0.458 -0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.658 1.911 -0.885 1.00 0.00 H new ATOM 259 N CYS A 19 2.000 3.923 2.562 1.00 0.00 N ATOM 260 CA CYS A 19 2.581 5.197 3.072 1.00 0.00 C ATOM 261 C CYS A 19 3.978 5.314 2.512 1.00 0.00 C ATOM 262 O CYS A 19 4.450 6.378 2.163 1.00 0.00 O ATOM 263 CB CYS A 19 2.612 5.041 4.592 1.00 0.00 C ATOM 264 SG CYS A 19 2.118 6.597 5.371 1.00 0.00 S ATOM 0 H CYS A 19 1.565 3.335 3.272 1.00 0.00 H new ATOM 0 HA CYS A 19 2.019 6.086 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.940 4.239 4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.613 4.761 4.919 1.00 0.00 H new ATOM 269 N GLY A 20 4.615 4.196 2.377 1.00 0.00 N ATOM 270 CA GLY A 20 5.966 4.189 1.781 1.00 0.00 C ATOM 271 C GLY A 20 5.750 4.107 0.283 1.00 0.00 C ATOM 272 O GLY A 20 5.228 5.020 -0.325 1.00 0.00 O ATOM 0 H GLY A 20 4.256 3.282 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.517 5.090 2.049 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.549 3.341 2.140 1.00 0.00 H new ATOM 276 N SER A 21 6.090 3.015 -0.321 1.00 0.00 N ATOM 277 CA SER A 21 5.830 2.898 -1.772 1.00 0.00 C ATOM 278 C SER A 21 5.396 1.474 -2.104 1.00 0.00 C ATOM 279 O SER A 21 5.809 0.529 -1.467 1.00 0.00 O ATOM 280 CB SER A 21 7.147 3.252 -2.459 1.00 0.00 C ATOM 281 OG SER A 21 7.854 2.057 -2.762 1.00 0.00 O ATOM 0 H SER A 21 6.531 2.207 0.119 1.00 0.00 H new ATOM 0 HA SER A 21 5.030 3.559 -2.105 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.954 3.816 -3.372 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.748 3.890 -1.811 1.00 0.00 H new ATOM 0 HG SER A 21 7.943 1.515 -1.950 1.00 0.00 H new ATOM 287 N CYS A 22 4.566 1.305 -3.092 1.00 0.00 N ATOM 288 CA CYS A 22 4.121 -0.071 -3.440 1.00 0.00 C ATOM 289 C CYS A 22 5.205 -0.785 -4.247 1.00 0.00 C ATOM 290 O CYS A 22 5.614 -0.331 -5.298 1.00 0.00 O ATOM 291 CB CYS A 22 2.859 0.109 -4.282 1.00 0.00 C ATOM 292 SG CYS A 22 2.226 -1.518 -4.756 1.00 0.00 S ATOM 0 H CYS A 22 4.179 2.052 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 22 3.930 -0.675 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.105 0.656 -3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.081 0.700 -5.171 1.00 0.00 H new ATOM 297 N VAL A 23 5.668 -1.903 -3.764 1.00 0.00 N ATOM 298 CA VAL A 23 6.721 -2.657 -4.498 1.00 0.00 C ATOM 299 C VAL A 23 6.419 -4.129 -4.410 1.00 0.00 C ATOM 300 O VAL A 23 5.423 -4.509 -3.863 1.00 0.00 O ATOM 301 CB VAL A 23 8.047 -2.300 -3.800 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.731 -3.534 -3.186 1.00 0.00 C ATOM 303 CG2 VAL A 23 8.995 -1.655 -4.811 1.00 0.00 C ATOM 0 H VAL A 23 5.361 -2.329 -2.889 1.00 0.00 H new ATOM 0 HA VAL A 23 6.771 -2.404 -5.557 1.00 0.00 H new ATOM 0 HB VAL A 23 7.816 -1.608 -2.990 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.662 -3.233 -2.705 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.070 -3.986 -2.446 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.946 -4.259 -3.971 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.934 -1.402 -4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.189 -2.353 -5.625 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.539 -0.749 -5.211 1.00 0.00 H new ATOM 313 N ARG A 24 7.300 -4.918 -4.953 1.00 0.00 N ATOM 314 CA ARG A 24 7.166 -6.418 -4.967 1.00 0.00 C ATOM 315 C ARG A 24 5.793 -6.911 -4.511 1.00 0.00 C ATOM 316 O ARG A 24 5.676 -7.851 -3.750 1.00 0.00 O ATOM 317 CB ARG A 24 8.262 -6.929 -4.033 1.00 0.00 C ATOM 318 CG ARG A 24 9.107 -7.973 -4.764 1.00 0.00 C ATOM 319 CD ARG A 24 8.415 -9.336 -4.686 1.00 0.00 C ATOM 320 NE ARG A 24 9.506 -10.306 -4.391 1.00 0.00 N ATOM 321 CZ ARG A 24 9.361 -11.565 -4.701 1.00 0.00 C ATOM 322 NH1 ARG A 24 8.175 -12.109 -4.680 1.00 0.00 N ATOM 323 NH2 ARG A 24 10.402 -12.280 -5.030 1.00 0.00 N ATOM 0 H ARG A 24 8.147 -4.578 -5.409 1.00 0.00 H new ATOM 0 HA ARG A 24 7.268 -6.794 -5.985 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.891 -6.101 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.818 -7.366 -3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.243 -7.682 -5.805 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.099 -8.031 -4.317 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.654 -9.348 -3.905 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.914 -9.578 -5.623 1.00 0.00 H new ATOM 0 HE ARG A 24 10.367 -9.986 -3.947 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.362 -11.550 -4.421 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.061 -13.093 -4.922 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.329 -11.855 -5.045 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.289 -13.264 -5.272 1.00 0.00 H new ATOM 337 N GLY A 25 4.763 -6.292 -4.986 1.00 0.00 N ATOM 338 CA GLY A 25 3.385 -6.714 -4.615 1.00 0.00 C ATOM 339 C GLY A 25 3.051 -6.314 -3.173 1.00 0.00 C ATOM 340 O GLY A 25 1.914 -6.409 -2.756 1.00 0.00 O ATOM 0 H GLY A 25 4.811 -5.499 -5.626 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.667 -6.259 -5.297 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.290 -7.794 -4.727 1.00 0.00 H new ATOM 344 N LYS A 26 4.009 -5.880 -2.393 1.00 0.00 N ATOM 345 CA LYS A 26 3.685 -5.506 -1.002 1.00 0.00 C ATOM 346 C LYS A 26 4.229 -4.114 -0.673 1.00 0.00 C ATOM 347 O LYS A 26 5.229 -3.678 -1.208 1.00 0.00 O ATOM 348 CB LYS A 26 4.367 -6.572 -0.143 1.00 0.00 C ATOM 349 CG LYS A 26 3.565 -6.797 1.140 1.00 0.00 C ATOM 350 CD LYS A 26 4.481 -7.395 2.208 1.00 0.00 C ATOM 351 CE LYS A 26 3.712 -8.437 3.024 1.00 0.00 C ATOM 352 NZ LYS A 26 4.319 -9.744 2.647 1.00 0.00 N ATOM 0 H LYS A 26 4.987 -5.773 -2.663 1.00 0.00 H new ATOM 0 HA LYS A 26 2.610 -5.463 -0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.447 -7.505 -0.701 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.382 -6.259 0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.145 -5.854 1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.727 -7.467 0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.350 -7.856 1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.853 -6.608 2.864 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.808 -8.251 4.094 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.647 -8.414 2.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.844 -10.510 3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.206 -9.897 1.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.331 -9.739 2.887 1.00 0.00 H new ATOM 366 N CYS A 27 3.574 -3.423 0.216 1.00 0.00 N ATOM 367 CA CYS A 27 4.036 -2.063 0.605 1.00 0.00 C ATOM 368 C CYS A 27 5.413 -2.154 1.260 1.00 0.00 C ATOM 369 O CYS A 27 5.685 -3.029 2.059 1.00 0.00 O ATOM 370 CB CYS A 27 2.983 -1.554 1.595 1.00 0.00 C ATOM 371 SG CYS A 27 3.599 -0.086 2.463 1.00 0.00 S ATOM 0 H CYS A 27 2.732 -3.745 0.693 1.00 0.00 H new ATOM 0 HA CYS A 27 4.137 -1.391 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.062 -1.312 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.741 -2.336 2.314 1.00 0.00 H new ATOM 376 N SER A 28 6.284 -1.261 0.908 1.00 0.00 N ATOM 377 CA SER A 28 7.659 -1.272 1.483 1.00 0.00 C ATOM 378 C SER A 28 7.847 -0.087 2.434 1.00 0.00 C ATOM 379 O SER A 28 6.861 0.354 3.002 1.00 0.00 O ATOM 380 CB SER A 28 8.589 -1.138 0.280 1.00 0.00 C ATOM 381 OG SER A 28 8.039 -0.203 -0.637 1.00 0.00 O ATOM 382 OXT SER A 28 8.974 0.359 2.579 1.00 0.00 O ATOM 0 H SER A 28 6.105 -0.513 0.239 1.00 0.00 H new ATOM 0 HA SER A 28 7.857 -2.176 2.058 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.576 -0.809 0.604 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.718 -2.106 -0.204 1.00 0.00 H new ATOM 0 HG SER A 28 7.278 -0.610 -1.102 1.00 0.00 H new