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 21 SER OG : rot 16:sc= 0.735 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -106:sc= -4.51! (180deg=-6.08!) USER MOD Single : A 5 SER OG : rot 27:sc= -1.5! USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.13) USER MOD Single : A 13 THR OG1 : rot -22:sc= 0.611 USER MOD Single : A 14 GLN : amide:sc= -10.8! C(o=-11!,f=-7.8!) 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 -5.666 5.668 5.446 1.00 0.00 N ATOM 2 CA ARG A 1 -4.593 5.967 6.434 1.00 0.00 C ATOM 3 C ARG A 1 -3.271 5.346 5.982 1.00 0.00 C ATOM 4 O ARG A 1 -2.455 4.986 6.799 1.00 0.00 O ATOM 5 CB ARG A 1 -5.067 5.329 7.738 1.00 0.00 C ATOM 6 CG ARG A 1 -5.636 6.409 8.657 1.00 0.00 C ATOM 7 CD ARG A 1 -5.450 5.984 10.114 1.00 0.00 C ATOM 8 NE ARG A 1 -6.096 7.058 10.916 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.382 7.257 10.822 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.203 6.574 11.573 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.847 8.139 9.981 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.882 6.525 4.898 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.345 4.917 4.802 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.521 5.352 5.947 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.419 7.037 6.544 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.827 4.575 7.531 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.238 4.819 8.228 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.132 7.359 8.476 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.694 6.564 8.444 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.914 5.016 10.305 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.394 5.886 10.364 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.534 7.638 11.539 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.839 5.886 12.232 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.209 6.728 11.501 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.205 8.674 9.396 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.853 8.294 9.908 1.00 0.00 H new ATOM 27 N CYS A 2 -3.079 5.229 4.685 1.00 0.00 N ATOM 28 CA CYS A 2 -1.820 4.637 4.104 1.00 0.00 C ATOM 29 C CYS A 2 -1.406 3.340 4.802 1.00 0.00 C ATOM 30 O CYS A 2 -1.515 3.178 5.998 1.00 0.00 O ATOM 31 CB CYS A 2 -0.744 5.721 4.220 1.00 0.00 C ATOM 32 SG CYS A 2 -0.121 5.857 5.912 1.00 0.00 S ATOM 0 H CYS A 2 -3.759 5.526 3.986 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.976 4.351 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.080 5.491 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.156 6.680 3.905 1.00 0.00 H new ATOM 37 N LEU A 3 -0.940 2.397 4.037 1.00 0.00 N ATOM 38 CA LEU A 3 -0.531 1.091 4.632 1.00 0.00 C ATOM 39 C LEU A 3 0.950 1.107 5.022 1.00 0.00 C ATOM 40 O LEU A 3 1.780 1.627 4.304 1.00 0.00 O ATOM 41 CB LEU A 3 -0.795 0.064 3.530 1.00 0.00 C ATOM 42 CG LEU A 3 -2.294 0.027 3.225 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.552 -0.861 2.006 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.042 -0.541 4.433 1.00 0.00 C ATOM 0 H LEU A 3 -0.823 2.470 3.026 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.081 0.865 5.546 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.235 0.325 2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.451 -0.921 3.845 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.645 1.037 3.016 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.621 -0.884 1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.019 -0.460 1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.201 -1.872 2.212 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.110 -0.569 4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.687 -1.551 4.639 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.862 0.091 5.302 1.00 0.00 H new ATOM 56 N PRO A 4 1.230 0.532 6.160 1.00 0.00 N ATOM 57 CA PRO A 4 2.620 0.469 6.664 1.00 0.00 C ATOM 58 C PRO A 4 3.382 -0.676 5.985 1.00 0.00 C ATOM 59 O PRO A 4 2.837 -1.730 5.727 1.00 0.00 O ATOM 60 CB PRO A 4 2.445 0.185 8.151 1.00 0.00 C ATOM 61 CG PRO A 4 1.116 -0.497 8.271 1.00 0.00 C ATOM 62 CD PRO A 4 0.281 -0.099 7.079 1.00 0.00 C ATOM 0 HA PRO A 4 3.189 1.378 6.467 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.248 -0.449 8.527 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.468 1.107 8.733 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.244 -1.579 8.303 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.621 -0.207 9.198 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.197 -0.966 6.622 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.514 0.590 7.364 1.00 0.00 H new ATOM 70 N SER A 5 4.640 -0.475 5.698 1.00 0.00 N ATOM 71 CA SER A 5 5.439 -1.551 5.041 1.00 0.00 C ATOM 72 C SER A 5 5.150 -2.906 5.694 1.00 0.00 C ATOM 73 O SER A 5 4.823 -2.985 6.862 1.00 0.00 O ATOM 74 CB SER A 5 6.896 -1.151 5.265 1.00 0.00 C ATOM 75 OG SER A 5 7.747 -2.105 4.644 1.00 0.00 O ATOM 0 H SER A 5 5.150 0.388 5.890 1.00 0.00 H new ATOM 0 HA SER A 5 5.199 -1.653 3.983 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.080 -0.159 4.852 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.110 -1.096 6.332 1.00 0.00 H new ATOM 0 HG SER A 5 7.274 -2.529 3.898 1.00 0.00 H new ATOM 81 N GLY A 6 5.273 -3.973 4.951 1.00 0.00 N ATOM 82 CA GLY A 6 5.012 -5.325 5.527 1.00 0.00 C ATOM 83 C GLY A 6 3.537 -5.690 5.354 1.00 0.00 C ATOM 84 O GLY A 6 2.978 -6.446 6.126 1.00 0.00 O ATOM 0 H GLY A 6 5.544 -3.967 3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.639 -6.067 5.033 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.277 -5.336 6.584 1.00 0.00 H new ATOM 88 N LYS A 7 2.904 -5.163 4.346 1.00 0.00 N ATOM 89 CA LYS A 7 1.464 -5.474 4.114 1.00 0.00 C ATOM 90 C LYS A 7 1.168 -5.453 2.617 1.00 0.00 C ATOM 91 O LYS A 7 2.050 -5.288 1.804 1.00 0.00 O ATOM 92 CB LYS A 7 0.699 -4.359 4.830 1.00 0.00 C ATOM 93 CG LYS A 7 -0.324 -4.975 5.789 1.00 0.00 C ATOM 94 CD LYS A 7 -1.734 -4.780 5.225 1.00 0.00 C ATOM 95 CE LYS A 7 -2.567 -6.039 5.485 1.00 0.00 C ATOM 96 NZ LYS A 7 -2.808 -6.046 6.956 1.00 0.00 N ATOM 0 H LYS A 7 3.323 -4.526 3.668 1.00 0.00 H new ATOM 0 HA LYS A 7 1.182 -6.460 4.484 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.392 -3.723 5.381 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.194 -3.724 4.102 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.118 -6.037 5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.246 -4.508 6.771 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.207 -3.915 5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.684 -4.578 4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.506 -6.012 4.932 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.035 -6.936 5.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.569 -6.718 7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.938 -6.331 7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.086 -5.093 7.267 1.00 0.00 H new ATOM 110 N ALA A 8 -0.066 -5.617 2.252 1.00 0.00 N ATOM 111 CA ALA A 8 -0.424 -5.595 0.803 1.00 0.00 C ATOM 112 C ALA A 8 -0.766 -4.161 0.390 1.00 0.00 C ATOM 113 O ALA A 8 -1.761 -3.603 0.811 1.00 0.00 O ATOM 114 CB ALA A 8 -1.649 -6.503 0.682 1.00 0.00 C ATOM 0 H ALA A 8 -0.847 -5.766 2.890 1.00 0.00 H new ATOM 0 HA ALA A 8 0.388 -5.935 0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.974 -6.539 -0.358 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.392 -7.508 1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.456 -6.110 1.301 1.00 0.00 H new ATOM 120 N CYS A 9 0.062 -3.552 -0.413 1.00 0.00 N ATOM 121 CA CYS A 9 -0.207 -2.147 -0.833 1.00 0.00 C ATOM 122 C CYS A 9 -1.021 -2.106 -2.129 1.00 0.00 C ATOM 123 O CYS A 9 -0.485 -1.971 -3.209 1.00 0.00 O ATOM 124 CB CYS A 9 1.176 -1.530 -1.049 1.00 0.00 C ATOM 125 SG CYS A 9 2.057 -2.453 -2.334 1.00 0.00 S ATOM 0 H CYS A 9 0.912 -3.965 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.791 -1.606 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.078 -0.484 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.744 -1.550 -0.119 1.00 0.00 H new ATOM 130 N ALA A 10 -2.315 -2.204 -2.039 1.00 0.00 N ATOM 131 CA ALA A 10 -3.138 -2.149 -3.278 1.00 0.00 C ATOM 132 C ALA A 10 -3.491 -0.697 -3.586 1.00 0.00 C ATOM 133 O ALA A 10 -4.641 -0.335 -3.720 1.00 0.00 O ATOM 134 CB ALA A 10 -4.395 -2.964 -2.970 1.00 0.00 C ATOM 0 H ALA A 10 -2.836 -2.319 -1.170 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.615 -2.548 -4.147 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.050 -2.967 -3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.114 -3.988 -2.724 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.919 -2.519 -2.124 1.00 0.00 H new ATOM 140 N GLY A 11 -2.496 0.133 -3.698 1.00 0.00 N ATOM 141 CA GLY A 11 -2.743 1.575 -3.991 1.00 0.00 C ATOM 142 C GLY A 11 -3.082 1.757 -5.469 1.00 0.00 C ATOM 143 O GLY A 11 -3.271 2.860 -5.941 1.00 0.00 O ATOM 0 H GLY A 11 -1.514 -0.124 -3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.561 1.945 -3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.861 2.163 -3.737 1.00 0.00 H new ATOM 147 N VAL A 12 -3.162 0.686 -6.205 1.00 0.00 N ATOM 148 CA VAL A 12 -3.491 0.804 -7.653 1.00 0.00 C ATOM 149 C VAL A 12 -5.010 0.751 -7.849 1.00 0.00 C ATOM 150 O VAL A 12 -5.532 1.216 -8.843 1.00 0.00 O ATOM 151 CB VAL A 12 -2.819 -0.402 -8.316 1.00 0.00 C ATOM 152 CG1 VAL A 12 -2.699 -0.157 -9.820 1.00 0.00 C ATOM 153 CG2 VAL A 12 -1.421 -0.606 -7.725 1.00 0.00 C ATOM 0 H VAL A 12 -3.014 -0.265 -5.868 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.145 1.744 -8.082 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.423 -1.292 -8.136 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.221 -1.016 -10.291 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.692 -0.016 -10.246 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.098 0.735 -9.997 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.947 -1.465 -8.200 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.818 0.285 -7.901 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.502 -0.783 -6.652 1.00 0.00 H new ATOM 163 N THR A 13 -5.722 0.187 -6.909 1.00 0.00 N ATOM 164 CA THR A 13 -7.207 0.104 -7.047 1.00 0.00 C ATOM 165 C THR A 13 -7.900 0.308 -5.690 1.00 0.00 C ATOM 166 O THR A 13 -9.108 0.222 -5.587 1.00 0.00 O ATOM 167 CB THR A 13 -7.473 -1.306 -7.577 1.00 0.00 C ATOM 168 OG1 THR A 13 -8.874 -1.499 -7.723 1.00 0.00 O ATOM 169 CG2 THR A 13 -6.912 -2.336 -6.597 1.00 0.00 C ATOM 0 H THR A 13 -5.341 -0.219 -6.054 1.00 0.00 H new ATOM 0 HA THR A 13 -7.596 0.877 -7.709 1.00 0.00 H new ATOM 0 HB THR A 13 -6.987 -1.429 -8.545 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.353 -0.870 -7.144 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.102 -3.340 -6.976 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.838 -2.187 -6.488 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.395 -2.217 -5.627 1.00 0.00 H new ATOM 177 N GLN A 14 -7.156 0.581 -4.651 1.00 0.00 N ATOM 178 CA GLN A 14 -7.793 0.789 -3.317 1.00 0.00 C ATOM 179 C GLN A 14 -7.925 2.278 -3.008 1.00 0.00 C ATOM 180 O GLN A 14 -7.783 3.123 -3.870 1.00 0.00 O ATOM 181 CB GLN A 14 -6.877 0.078 -2.310 1.00 0.00 C ATOM 182 CG GLN A 14 -5.756 1.011 -1.845 1.00 0.00 C ATOM 183 CD GLN A 14 -4.793 0.228 -0.946 1.00 0.00 C ATOM 184 OE1 GLN A 14 -5.221 -0.525 -0.094 1.00 0.00 O ATOM 185 NE2 GLN A 14 -3.506 0.375 -1.097 1.00 0.00 N ATOM 0 H GLN A 14 -6.140 0.669 -4.667 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.805 0.386 -3.279 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -7.461 -0.253 -1.451 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.448 -0.814 -2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.223 1.416 -2.705 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.173 1.858 -1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.145 1.007 -1.812 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.860 -0.142 -0.500 1.00 0.00 H new ATOM 194 N LYS A 15 -8.216 2.595 -1.784 1.00 0.00 N ATOM 195 CA LYS A 15 -8.386 4.025 -1.392 1.00 0.00 C ATOM 196 C LYS A 15 -7.033 4.717 -1.244 1.00 0.00 C ATOM 197 O LYS A 15 -6.813 5.791 -1.767 1.00 0.00 O ATOM 198 CB LYS A 15 -9.110 3.976 -0.045 1.00 0.00 C ATOM 199 CG LYS A 15 -9.767 5.328 0.233 1.00 0.00 C ATOM 200 CD LYS A 15 -11.007 5.127 1.110 1.00 0.00 C ATOM 201 CE LYS A 15 -10.606 4.441 2.418 1.00 0.00 C ATOM 202 NZ LYS A 15 -11.425 5.109 3.468 1.00 0.00 N ATOM 0 H LYS A 15 -8.346 1.923 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.939 4.589 -2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.864 3.189 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.405 3.733 0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.060 5.991 0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.047 5.807 -0.705 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.475 6.088 1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.744 4.522 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.808 3.371 2.381 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.540 4.557 2.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.207 4.693 4.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.206 6.126 3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.435 4.975 3.258 1.00 0.00 H new ATOM 216 N ILE A 16 -6.129 4.118 -0.526 1.00 0.00 N ATOM 217 CA ILE A 16 -4.789 4.758 -0.339 1.00 0.00 C ATOM 218 C ILE A 16 -3.658 3.745 -0.560 1.00 0.00 C ATOM 219 O ILE A 16 -3.760 2.601 -0.167 1.00 0.00 O ATOM 220 CB ILE A 16 -4.784 5.265 1.105 1.00 0.00 C ATOM 221 CG1 ILE A 16 -5.893 6.308 1.287 1.00 0.00 C ATOM 222 CG2 ILE A 16 -3.429 5.908 1.407 1.00 0.00 C ATOM 223 CD1 ILE A 16 -6.639 6.040 2.596 1.00 0.00 C ATOM 0 H ILE A 16 -6.253 3.219 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.624 5.562 -1.056 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.956 4.431 1.785 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.465 7.310 1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.586 6.267 0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -3.420 6.271 2.435 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.638 5.169 1.276 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.262 6.742 0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.427 6.782 2.724 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.080 5.044 2.566 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.942 6.103 3.432 1.00 0.00 H new ATOM 235 N PRO A 17 -2.615 4.217 -1.194 1.00 0.00 N ATOM 236 CA PRO A 17 -1.438 3.362 -1.493 1.00 0.00 C ATOM 237 C PRO A 17 -0.538 3.170 -0.270 1.00 0.00 C ATOM 238 O PRO A 17 -0.909 3.435 0.862 1.00 0.00 O ATOM 239 CB PRO A 17 -0.701 4.141 -2.578 1.00 0.00 C ATOM 240 CG PRO A 17 -1.105 5.571 -2.390 1.00 0.00 C ATOM 241 CD PRO A 17 -2.443 5.585 -1.693 1.00 0.00 C ATOM 0 HA PRO A 17 -1.730 2.356 -1.796 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.378 4.022 -2.482 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.973 3.784 -3.571 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.361 6.104 -1.798 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.170 6.079 -3.352 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.458 6.309 -0.878 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.244 5.860 -2.379 1.00 0.00 H new ATOM 249 N CYS A 18 0.646 2.684 -0.512 1.00 0.00 N ATOM 250 CA CYS A 18 1.615 2.433 0.595 1.00 0.00 C ATOM 251 C CYS A 18 2.112 3.741 1.211 1.00 0.00 C ATOM 252 O CYS A 18 2.696 4.578 0.550 1.00 0.00 O ATOM 253 CB CYS A 18 2.779 1.679 -0.055 1.00 0.00 C ATOM 254 SG CYS A 18 3.867 1.015 1.233 1.00 0.00 S ATOM 0 H CYS A 18 0.990 2.446 -1.442 1.00 0.00 H new ATOM 0 HA CYS A 18 1.152 1.869 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.399 0.869 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.339 2.348 -0.709 1.00 0.00 H new ATOM 259 N CYS A 19 1.912 3.892 2.486 1.00 0.00 N ATOM 260 CA CYS A 19 2.393 5.108 3.197 1.00 0.00 C ATOM 261 C CYS A 19 3.816 5.355 2.752 1.00 0.00 C ATOM 262 O CYS A 19 4.260 6.471 2.572 1.00 0.00 O ATOM 263 CB CYS A 19 2.359 4.727 4.677 1.00 0.00 C ATOM 264 SG CYS A 19 1.856 6.152 5.668 1.00 0.00 S ATOM 0 H CYS A 19 1.428 3.215 3.076 1.00 0.00 H new ATOM 0 HA CYS A 19 1.802 6.003 3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.665 3.901 4.833 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.342 4.381 4.995 1.00 0.00 H new ATOM 269 N GLY A 20 4.516 4.286 2.541 1.00 0.00 N ATOM 270 CA GLY A 20 5.914 4.388 2.063 1.00 0.00 C ATOM 271 C GLY A 20 5.866 4.305 0.548 1.00 0.00 C ATOM 272 O GLY A 20 5.477 5.240 -0.124 1.00 0.00 O ATOM 0 H GLY A 20 4.176 3.334 2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.365 5.327 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.523 3.584 2.475 1.00 0.00 H new ATOM 276 N SER A 21 6.216 3.185 0.002 1.00 0.00 N ATOM 277 CA SER A 21 6.136 3.041 -1.468 1.00 0.00 C ATOM 278 C SER A 21 5.668 1.629 -1.804 1.00 0.00 C ATOM 279 O SER A 21 6.267 0.662 -1.396 1.00 0.00 O ATOM 280 CB SER A 21 7.552 3.296 -1.983 1.00 0.00 C ATOM 281 OG SER A 21 8.415 2.273 -1.506 1.00 0.00 O ATOM 0 H SER A 21 6.553 2.365 0.507 1.00 0.00 H new ATOM 0 HA SER A 21 5.430 3.734 -1.925 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.558 3.314 -3.073 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.904 4.271 -1.646 1.00 0.00 H new ATOM 0 HG SER A 21 7.880 1.520 -1.179 1.00 0.00 H new ATOM 287 N CYS A 22 4.594 1.498 -2.528 1.00 0.00 N ATOM 288 CA CYS A 22 4.091 0.134 -2.849 1.00 0.00 C ATOM 289 C CYS A 22 4.906 -0.510 -3.968 1.00 0.00 C ATOM 290 O CYS A 22 4.986 0.000 -5.068 1.00 0.00 O ATOM 291 CB CYS A 22 2.651 0.338 -3.308 1.00 0.00 C ATOM 292 SG CYS A 22 2.014 -1.231 -3.942 1.00 0.00 S ATOM 0 H CYS A 22 4.046 2.269 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 22 4.167 -0.528 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.036 0.687 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.607 1.104 -4.082 1.00 0.00 H new ATOM 297 N VAL A 23 5.500 -1.641 -3.694 1.00 0.00 N ATOM 298 CA VAL A 23 6.298 -2.337 -4.746 1.00 0.00 C ATOM 299 C VAL A 23 5.940 -3.820 -4.775 1.00 0.00 C ATOM 300 O VAL A 23 5.843 -4.475 -3.757 1.00 0.00 O ATOM 301 CB VAL A 23 7.782 -2.166 -4.387 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.549 -1.716 -5.630 1.00 0.00 C ATOM 303 CG2 VAL A 23 7.972 -1.125 -3.274 1.00 0.00 C ATOM 0 H VAL A 23 5.468 -2.112 -2.790 1.00 0.00 H new ATOM 0 HA VAL A 23 6.088 -1.915 -5.729 1.00 0.00 H new ATOM 0 HB VAL A 23 8.160 -3.123 -4.029 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.603 -1.593 -5.382 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.446 -2.467 -6.413 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.146 -0.767 -5.983 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.033 -1.028 -3.044 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.583 -0.162 -3.606 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.435 -1.445 -2.381 1.00 0.00 H new ATOM 313 N ARG A 24 5.750 -4.345 -5.946 1.00 0.00 N ATOM 314 CA ARG A 24 5.393 -5.784 -6.093 1.00 0.00 C ATOM 315 C ARG A 24 4.107 -6.093 -5.337 1.00 0.00 C ATOM 316 O ARG A 24 3.916 -7.168 -4.804 1.00 0.00 O ATOM 317 CB ARG A 24 6.576 -6.563 -5.521 1.00 0.00 C ATOM 318 CG ARG A 24 6.545 -7.999 -6.049 1.00 0.00 C ATOM 319 CD ARG A 24 6.598 -7.985 -7.578 1.00 0.00 C ATOM 320 NE ARG A 24 5.200 -8.259 -8.010 1.00 0.00 N ATOM 321 CZ ARG A 24 4.943 -9.279 -8.781 1.00 0.00 C ATOM 322 NH1 ARG A 24 4.738 -10.458 -8.258 1.00 0.00 N ATOM 323 NH2 ARG A 24 4.895 -9.122 -10.075 1.00 0.00 N ATOM 0 H ARG A 24 5.827 -3.833 -6.825 1.00 0.00 H new ATOM 0 HA ARG A 24 5.211 -6.055 -7.133 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.512 -6.081 -5.802 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.532 -6.564 -4.432 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.389 -8.562 -5.651 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.639 -8.502 -5.711 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.946 -7.023 -7.953 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.285 -8.742 -7.957 1.00 0.00 H new ATOM 0 HE ARG A 24 4.443 -7.649 -7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.779 -10.581 -7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.537 -11.256 -8.861 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.058 -8.202 -10.483 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.694 -9.919 -10.678 1.00 0.00 H new ATOM 337 N GLY A 25 3.227 -5.150 -5.310 1.00 0.00 N ATOM 338 CA GLY A 25 1.925 -5.343 -4.613 1.00 0.00 C ATOM 339 C GLY A 25 2.182 -5.530 -3.126 1.00 0.00 C ATOM 340 O GLY A 25 1.409 -6.143 -2.419 1.00 0.00 O ATOM 0 H GLY A 25 3.348 -4.236 -5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.278 -4.481 -4.778 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.407 -6.212 -5.018 1.00 0.00 H new ATOM 344 N LYS A 26 3.267 -4.999 -2.648 1.00 0.00 N ATOM 345 CA LYS A 26 3.583 -5.136 -1.208 1.00 0.00 C ATOM 346 C LYS A 26 4.142 -3.821 -0.662 1.00 0.00 C ATOM 347 O LYS A 26 5.123 -3.298 -1.151 1.00 0.00 O ATOM 348 CB LYS A 26 4.631 -6.246 -1.121 1.00 0.00 C ATOM 349 CG LYS A 26 4.514 -6.943 0.235 1.00 0.00 C ATOM 350 CD LYS A 26 5.643 -7.966 0.387 1.00 0.00 C ATOM 351 CE LYS A 26 6.007 -8.106 1.868 1.00 0.00 C ATOM 352 NZ LYS A 26 5.068 -9.133 2.400 1.00 0.00 N ATOM 0 H LYS A 26 3.950 -4.475 -3.195 1.00 0.00 H new ATOM 0 HA LYS A 26 2.698 -5.375 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.484 -6.965 -1.927 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.631 -5.829 -1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.565 -6.208 1.038 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.547 -7.439 0.318 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.331 -8.930 -0.015 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.515 -7.649 -0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.044 -8.418 1.992 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.894 -7.158 2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.256 -9.284 3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.089 -8.806 2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.203 -10.027 1.885 1.00 0.00 H new ATOM 366 N CYS A 27 3.519 -3.284 0.346 1.00 0.00 N ATOM 367 CA CYS A 27 3.999 -2.003 0.926 1.00 0.00 C ATOM 368 C CYS A 27 5.487 -2.112 1.275 1.00 0.00 C ATOM 369 O CYS A 27 5.867 -2.770 2.223 1.00 0.00 O ATOM 370 CB CYS A 27 3.157 -1.823 2.191 1.00 0.00 C ATOM 371 SG CYS A 27 2.630 -0.095 2.386 1.00 0.00 S ATOM 0 H CYS A 27 2.693 -3.680 0.795 1.00 0.00 H new ATOM 0 HA CYS A 27 3.898 -1.161 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.281 -2.470 2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.734 -2.131 3.063 1.00 0.00 H new ATOM 376 N SER A 28 6.329 -1.473 0.513 1.00 0.00 N ATOM 377 CA SER A 28 7.792 -1.537 0.791 1.00 0.00 C ATOM 378 C SER A 28 8.233 -2.990 1.000 1.00 0.00 C ATOM 379 O SER A 28 8.342 -3.703 0.017 1.00 0.00 O ATOM 380 CB SER A 28 7.986 -0.730 2.071 1.00 0.00 C ATOM 381 OG SER A 28 8.717 0.454 1.777 1.00 0.00 O ATOM 382 OXT SER A 28 8.454 -3.361 2.140 1.00 0.00 O ATOM 0 H SER A 28 6.067 -0.907 -0.294 1.00 0.00 H new ATOM 0 HA SER A 28 8.385 -1.143 -0.035 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.018 -0.475 2.503 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.519 -1.325 2.812 1.00 0.00 H new ATOM 0 HG SER A 28 8.841 0.974 2.598 1.00 0.00 H new TER 388 SER A 28