USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 246 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 17:sc= 0.458 USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 2.15 (180deg=2) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -113:sc= 1.25 (180deg=-0.0534) USER MOD Single : A 23 ASN : amide:sc= -0.221 X(o=-0.22,f=-0.56) USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0626) USER MOD Single : A 27 MET CE :methyl -174:sc= 0 (180deg=-0.0317) USER MOD Single : A 28 ASN : amide:sc= 0.871 K(o=0.87,f=-6.3!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -2.171 -4.870 6.001 1.00 0.00 N ATOM 24 CA ALA A 3 -3.559 -4.575 5.663 1.00 0.00 C ATOM 25 C ALA A 3 -3.930 -3.148 6.065 1.00 0.00 C ATOM 26 O ALA A 3 -4.128 -2.824 7.242 1.00 0.00 O ATOM 27 CB ALA A 3 -4.506 -5.596 6.262 1.00 0.00 C ATOM 0 HA ALA A 3 -3.661 -4.646 4.580 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.531 -5.345 5.990 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.261 -6.587 5.880 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.407 -5.591 7.347 1.00 0.00 H new ATOM 33 N ILE A 4 -4.047 -2.316 5.041 1.00 0.00 N ATOM 34 CA ILE A 4 -4.392 -0.895 5.114 1.00 0.00 C ATOM 35 C ILE A 4 -5.487 -0.538 4.107 1.00 0.00 C ATOM 36 O ILE A 4 -5.631 -1.197 3.071 1.00 0.00 O ATOM 37 CB ILE A 4 -3.152 -0.021 4.889 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.421 -0.378 3.587 1.00 0.00 C ATOM 39 CG2 ILE A 4 -2.158 -0.115 6.044 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.661 0.689 2.537 1.00 0.00 C ATOM 0 H ILE A 4 -3.896 -2.627 4.081 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.777 -0.699 6.115 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.529 1.000 4.824 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.352 -0.476 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.769 -1.343 3.220 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.298 0.522 5.837 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.639 0.213 6.965 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.827 -1.147 6.156 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.136 0.421 1.620 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.729 0.766 2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.290 1.647 2.901 1.00 0.00 H new ATOM 52 N SER A 5 -6.204 0.556 4.363 1.00 0.00 N ATOM 53 CA SER A 5 -7.157 1.142 3.419 1.00 0.00 C ATOM 54 C SER A 5 -6.445 1.685 2.180 1.00 0.00 C ATOM 55 O SER A 5 -5.698 2.664 2.239 1.00 0.00 O ATOM 56 CB SER A 5 -7.941 2.277 4.078 1.00 0.00 C ATOM 57 OG SER A 5 -8.915 1.736 4.942 1.00 0.00 O ATOM 0 H SER A 5 -6.139 1.067 5.243 1.00 0.00 H new ATOM 0 HA SER A 5 -7.843 0.350 3.118 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.264 2.925 4.636 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.418 2.894 3.316 1.00 0.00 H new ATOM 0 HG SER A 5 -9.417 2.463 5.366 1.00 0.00 H new ATOM 63 N CYS A 6 -6.722 1.091 1.024 1.00 0.00 N ATOM 64 CA CYS A 6 -6.306 1.617 -0.280 1.00 0.00 C ATOM 65 C CYS A 6 -7.010 2.953 -0.590 1.00 0.00 C ATOM 66 O CYS A 6 -6.405 3.874 -1.131 1.00 0.00 O ATOM 67 CB CYS A 6 -6.593 0.576 -1.370 1.00 0.00 C ATOM 68 SG CYS A 6 -5.168 0.254 -2.436 1.00 0.00 S ATOM 0 H CYS A 6 -7.248 0.219 0.961 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.234 1.814 -0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.906 -0.356 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.427 0.920 -1.982 1.00 0.00 H new ATOM 73 N VAL A 7 -8.263 3.090 -0.140 1.00 0.00 N ATOM 74 CA VAL A 7 -9.139 4.276 -0.271 1.00 0.00 C ATOM 75 C VAL A 7 -8.702 5.524 0.496 1.00 0.00 C ATOM 76 O VAL A 7 -9.362 6.559 0.411 1.00 0.00 O ATOM 77 CB VAL A 7 -10.553 3.935 0.204 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.205 2.943 -0.768 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.617 3.343 1.617 1.00 0.00 C ATOM 0 H VAL A 7 -8.728 2.331 0.358 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.084 4.521 -1.332 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.089 4.884 0.230 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.211 2.705 -0.424 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.257 3.388 -1.762 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.610 2.031 -0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.654 3.130 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.038 2.420 1.652 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.205 4.057 2.330 1.00 0.00 H new ATOM 89 N GLY A 8 -7.641 5.420 1.292 1.00 0.00 N ATOM 90 CA GLY A 8 -7.189 6.467 2.205 1.00 0.00 C ATOM 91 C GLY A 8 -6.900 7.790 1.512 1.00 0.00 C ATOM 92 O GLY A 8 -7.730 8.700 1.516 1.00 0.00 O ATOM 0 H GLY A 8 -7.057 4.584 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.949 6.625 2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.288 6.129 2.716 1.00 0.00 H new ATOM 96 N SER A 9 -5.715 7.875 0.909 1.00 0.00 N ATOM 97 CA SER A 9 -5.299 9.005 0.069 1.00 0.00 C ATOM 98 C SER A 9 -4.350 8.497 -1.031 1.00 0.00 C ATOM 99 O SER A 9 -4.788 8.392 -2.185 1.00 0.00 O ATOM 100 CB SER A 9 -4.730 10.134 0.948 1.00 0.00 C ATOM 101 OG SER A 9 -5.757 10.882 1.582 1.00 0.00 O ATOM 0 H SER A 9 -5.002 7.150 0.990 1.00 0.00 H new ATOM 0 HA SER A 9 -6.149 9.448 -0.449 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.072 9.708 1.705 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.122 10.800 0.335 1.00 0.00 H new ATOM 0 HG SER A 9 -6.595 10.374 1.557 1.00 0.00 H new ATOM 107 N PRO A 10 -3.109 8.068 -0.707 1.00 0.00 N ATOM 108 CA PRO A 10 -2.262 7.327 -1.643 1.00 0.00 C ATOM 109 C PRO A 10 -2.785 5.884 -1.770 1.00 0.00 C ATOM 110 O PRO A 10 -3.602 5.445 -0.959 1.00 0.00 O ATOM 111 CB PRO A 10 -0.872 7.349 -1.006 1.00 0.00 C ATOM 112 CG PRO A 10 -1.214 7.228 0.476 1.00 0.00 C ATOM 113 CD PRO A 10 -2.472 8.084 0.607 1.00 0.00 C ATOM 0 HA PRO A 10 -2.252 7.756 -2.645 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.249 6.524 -1.352 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.333 8.270 -1.229 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.398 6.193 0.765 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.407 7.597 1.108 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.140 7.682 1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.222 9.102 0.907 1.00 0.00 H new ATOM 121 N GLU A 11 -2.274 5.103 -2.722 1.00 0.00 N ATOM 122 CA GLU A 11 -2.723 3.726 -2.964 1.00 0.00 C ATOM 123 C GLU A 11 -2.170 2.752 -1.910 1.00 0.00 C ATOM 124 O GLU A 11 -2.874 2.374 -0.972 1.00 0.00 O ATOM 125 CB GLU A 11 -2.371 3.236 -4.391 1.00 0.00 C ATOM 126 CG GLU A 11 -2.897 4.083 -5.557 1.00 0.00 C ATOM 127 CD GLU A 11 -2.346 5.515 -5.601 1.00 0.00 C ATOM 128 OE1 GLU A 11 -1.144 5.722 -5.292 1.00 0.00 O ATOM 129 OE2 GLU A 11 -3.144 6.437 -5.896 1.00 0.00 O ATOM 0 H GLU A 11 -1.532 5.407 -3.352 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.809 3.740 -2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.286 3.179 -4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.753 2.222 -4.507 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.650 3.583 -6.493 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.984 4.127 -5.496 1.00 0.00 H new ATOM 136 N CYS A 12 -0.890 2.384 -2.020 1.00 0.00 N ATOM 137 CA CYS A 12 -0.312 1.270 -1.268 1.00 0.00 C ATOM 138 C CYS A 12 1.103 1.522 -0.711 1.00 0.00 C ATOM 139 O CYS A 12 1.207 1.786 0.491 1.00 0.00 O ATOM 140 CB CYS A 12 -0.379 0.005 -2.137 1.00 0.00 C ATOM 141 SG CYS A 12 -1.899 -0.951 -2.071 1.00 0.00 S ATOM 0 H CYS A 12 -0.225 2.853 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.913 1.143 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.207 0.296 -3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.445 -0.648 -1.849 1.00 0.00 H new ATOM 146 N PRO A 13 2.188 1.475 -1.519 1.00 0.00 N ATOM 147 CA PRO A 13 3.565 1.456 -1.019 1.00 0.00 C ATOM 148 C PRO A 13 3.927 2.531 0.024 1.00 0.00 C ATOM 149 O PRO A 13 4.482 2.148 1.058 1.00 0.00 O ATOM 150 CB PRO A 13 4.477 1.482 -2.253 1.00 0.00 C ATOM 151 CG PRO A 13 3.581 1.787 -3.447 1.00 0.00 C ATOM 152 CD PRO A 13 2.187 1.406 -2.974 1.00 0.00 C ATOM 0 HA PRO A 13 3.703 0.547 -0.434 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.253 2.240 -2.146 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.983 0.525 -2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.633 2.840 -3.726 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.876 1.210 -4.324 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.442 2.084 -3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.928 0.402 -3.311 1.00 0.00 H new ATOM 160 N PRO A 14 3.571 3.824 -0.129 1.00 0.00 N ATOM 161 CA PRO A 14 3.920 4.846 0.862 1.00 0.00 C ATOM 162 C PRO A 14 3.052 4.790 2.132 1.00 0.00 C ATOM 163 O PRO A 14 3.426 5.387 3.140 1.00 0.00 O ATOM 164 CB PRO A 14 3.766 6.178 0.121 1.00 0.00 C ATOM 165 CG PRO A 14 2.628 5.890 -0.851 1.00 0.00 C ATOM 166 CD PRO A 14 2.900 4.445 -1.266 1.00 0.00 C ATOM 0 HA PRO A 14 4.932 4.694 1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.521 6.994 0.801 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.681 6.460 -0.399 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.653 5.998 -0.377 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.644 6.567 -1.705 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.972 3.925 -1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.525 4.405 -2.158 1.00 0.00 H new ATOM 174 N LYS A 15 1.911 4.078 2.120 1.00 0.00 N ATOM 175 CA LYS A 15 1.007 3.931 3.279 1.00 0.00 C ATOM 176 C LYS A 15 1.292 2.660 4.096 1.00 0.00 C ATOM 177 O LYS A 15 1.085 2.663 5.311 1.00 0.00 O ATOM 178 CB LYS A 15 -0.461 3.995 2.810 1.00 0.00 C ATOM 179 CG LYS A 15 -1.402 4.412 3.960 1.00 0.00 C ATOM 180 CD LYS A 15 -2.920 4.359 3.719 1.00 0.00 C ATOM 181 CE LYS A 15 -3.367 4.935 2.374 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.415 3.913 1.302 1.00 0.00 N ATOM 0 H LYS A 15 1.584 3.580 1.292 1.00 0.00 H new ATOM 0 HA LYS A 15 1.195 4.764 3.956 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.551 4.705 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.764 3.022 2.425 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.180 3.777 4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.146 5.433 4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.250 3.322 3.784 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.422 4.904 4.519 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.353 5.385 2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.684 5.732 2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.641 4.371 0.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.491 3.441 1.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.147 3.209 1.526 1.00 0.00 H new ATOM 196 N CYS A 16 1.782 1.590 3.458 1.00 0.00 N ATOM 197 CA CYS A 16 1.939 0.256 4.064 1.00 0.00 C ATOM 198 C CYS A 16 2.825 0.212 5.325 1.00 0.00 C ATOM 199 O CYS A 16 2.539 -0.584 6.216 1.00 0.00 O ATOM 200 CB CYS A 16 2.448 -0.724 2.997 1.00 0.00 C ATOM 201 SG CYS A 16 1.173 -1.217 1.805 1.00 0.00 S ATOM 0 H CYS A 16 2.088 1.625 2.486 1.00 0.00 H new ATOM 0 HA CYS A 16 0.952 -0.039 4.420 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.279 -0.266 2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.839 -1.615 3.489 1.00 0.00 H new ATOM 206 N ARG A 17 3.838 1.081 5.451 1.00 0.00 N ATOM 207 CA ARG A 17 4.619 1.292 6.685 1.00 0.00 C ATOM 208 C ARG A 17 5.116 2.730 6.805 1.00 0.00 C ATOM 209 O ARG A 17 5.104 3.462 5.815 1.00 0.00 O ATOM 210 CB ARG A 17 5.787 0.301 6.765 1.00 0.00 C ATOM 211 CG ARG A 17 6.899 0.573 5.740 1.00 0.00 C ATOM 212 CD ARG A 17 8.024 -0.459 5.783 1.00 0.00 C ATOM 213 NE ARG A 17 8.719 -0.454 7.077 1.00 0.00 N ATOM 214 CZ ARG A 17 9.837 -1.072 7.396 1.00 0.00 C ATOM 215 NH1 ARG A 17 10.649 -1.576 6.511 1.00 0.00 N ATOM 216 NH2 ARG A 17 10.179 -1.198 8.643 1.00 0.00 N ATOM 0 H ARG A 17 4.147 1.673 4.680 1.00 0.00 H new ATOM 0 HA ARG A 17 3.953 1.109 7.528 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.213 0.335 7.768 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.406 -0.709 6.615 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.466 0.587 4.740 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.316 1.563 5.921 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.614 -1.451 5.594 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.738 -0.252 4.986 1.00 0.00 H new ATOM 0 HE ARG A 17 8.283 0.095 7.818 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.431 -1.501 5.517 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.503 -2.045 6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.581 -0.818 9.377 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.045 -1.677 8.888 1.00 0.00 H new ATOM 230 N ALA A 18 5.616 3.107 7.976 1.00 0.00 N ATOM 231 CA ALA A 18 5.967 4.482 8.324 1.00 0.00 C ATOM 232 C ALA A 18 7.041 5.111 7.412 1.00 0.00 C ATOM 233 O ALA A 18 6.914 6.286 7.062 1.00 0.00 O ATOM 234 CB ALA A 18 6.392 4.484 9.795 1.00 0.00 C ATOM 0 H ALA A 18 5.794 2.447 8.733 1.00 0.00 H new ATOM 0 HA ALA A 18 5.094 5.115 8.167 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.663 5.497 10.094 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.566 4.132 10.413 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.250 3.825 9.927 1.00 0.00 H new ATOM 240 N GLN A 19 8.037 4.328 6.973 1.00 0.00 N ATOM 241 CA GLN A 19 9.055 4.718 5.970 1.00 0.00 C ATOM 242 C GLN A 19 8.769 4.188 4.540 1.00 0.00 C ATOM 243 O GLN A 19 9.607 4.274 3.637 1.00 0.00 O ATOM 244 CB GLN A 19 10.459 4.373 6.498 1.00 0.00 C ATOM 245 CG GLN A 19 10.738 2.866 6.633 1.00 0.00 C ATOM 246 CD GLN A 19 12.058 2.604 7.353 1.00 0.00 C ATOM 247 OE1 GLN A 19 13.091 2.357 6.742 1.00 0.00 O ATOM 248 NE2 GLN A 19 12.089 2.646 8.668 1.00 0.00 N ATOM 0 H GLN A 19 8.166 3.375 7.313 1.00 0.00 H new ATOM 0 HA GLN A 19 9.002 5.799 5.842 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.202 4.809 5.830 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.592 4.843 7.472 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.923 2.392 7.180 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.765 2.410 5.643 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.238 2.850 9.192 1.00 0.00 H new ATOM 0 HE22 GLN A 19 12.964 2.474 9.163 1.00 0.00 H new ATOM 257 N GLY A 20 7.567 3.642 4.335 1.00 0.00 N ATOM 258 CA GLY A 20 7.051 3.064 3.094 1.00 0.00 C ATOM 259 C GLY A 20 7.752 1.802 2.569 1.00 0.00 C ATOM 260 O GLY A 20 8.782 1.350 3.076 1.00 0.00 O ATOM 0 H GLY A 20 6.880 3.589 5.088 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.997 2.829 3.242 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.102 3.828 2.318 1.00 0.00 H new ATOM 264 N CYS A 21 7.108 1.203 1.570 1.00 0.00 N ATOM 265 CA CYS A 21 7.422 -0.094 0.971 1.00 0.00 C ATOM 266 C CYS A 21 7.695 -0.012 -0.544 1.00 0.00 C ATOM 267 O CYS A 21 7.340 0.963 -1.205 1.00 0.00 O ATOM 268 CB CYS A 21 6.249 -1.045 1.259 1.00 0.00 C ATOM 269 SG CYS A 21 6.255 -1.858 2.880 1.00 0.00 S ATOM 0 H CYS A 21 6.299 1.639 1.127 1.00 0.00 H new ATOM 0 HA CYS A 21 8.345 -0.465 1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.320 -0.483 1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.237 -1.816 0.489 1.00 0.00 H new ATOM 274 N LYS A 22 8.276 -1.085 -1.104 1.00 0.00 N ATOM 275 CA LYS A 22 8.739 -1.167 -2.503 1.00 0.00 C ATOM 276 C LYS A 22 7.611 -1.116 -3.554 1.00 0.00 C ATOM 277 O LYS A 22 7.720 -0.369 -4.527 1.00 0.00 O ATOM 278 CB LYS A 22 9.608 -2.434 -2.683 1.00 0.00 C ATOM 279 CG LYS A 22 10.809 -2.531 -1.717 1.00 0.00 C ATOM 280 CD LYS A 22 11.738 -3.695 -2.098 1.00 0.00 C ATOM 281 CE LYS A 22 12.903 -3.919 -1.117 1.00 0.00 C ATOM 282 NZ LYS A 22 12.515 -4.669 0.104 1.00 0.00 N ATOM 0 H LYS A 22 8.442 -1.946 -0.583 1.00 0.00 H new ATOM 0 HA LYS A 22 9.332 -0.271 -2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.978 -3.313 -2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.979 -2.462 -3.708 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.368 -1.596 -1.734 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.449 -2.669 -0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.149 -4.610 -2.160 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.145 -3.510 -3.092 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.699 -4.460 -1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.312 -2.952 -0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.585 -4.044 0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.536 -5.007 0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.152 -5.482 0.229 1.00 0.00 H new ATOM 296 N ASN A 23 6.535 -1.891 -3.372 1.00 0.00 N ATOM 297 CA ASN A 23 5.392 -1.995 -4.299 1.00 0.00 C ATOM 298 C ASN A 23 4.114 -2.447 -3.574 1.00 0.00 C ATOM 299 O ASN A 23 4.185 -3.112 -2.536 1.00 0.00 O ATOM 300 CB ASN A 23 5.718 -3.026 -5.394 1.00 0.00 C ATOM 301 CG ASN A 23 4.722 -3.056 -6.537 1.00 0.00 C ATOM 302 OD1 ASN A 23 3.857 -3.917 -6.586 1.00 0.00 O ATOM 303 ND2 ASN A 23 4.786 -2.125 -7.454 1.00 0.00 N ATOM 0 H ASN A 23 6.429 -2.484 -2.549 1.00 0.00 H new ATOM 0 HA ASN A 23 5.220 -1.008 -4.728 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.708 -2.812 -5.796 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.765 -4.017 -4.942 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.110 -2.114 -8.218 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.512 -1.410 -7.405 1.00 0.00 H new ATOM 310 N GLY A 24 2.962 -2.166 -4.178 1.00 0.00 N ATOM 311 CA GLY A 24 1.658 -2.644 -3.707 1.00 0.00 C ATOM 312 C GLY A 24 0.470 -2.261 -4.598 1.00 0.00 C ATOM 313 O GLY A 24 0.513 -1.263 -5.314 1.00 0.00 O ATOM 0 H GLY A 24 2.904 -1.593 -5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.694 -3.730 -3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.484 -2.252 -2.705 1.00 0.00 H new ATOM 317 N LYS A 25 -0.615 -3.042 -4.534 1.00 0.00 N ATOM 318 CA LYS A 25 -1.850 -2.876 -5.328 1.00 0.00 C ATOM 319 C LYS A 25 -3.105 -3.044 -4.464 1.00 0.00 C ATOM 320 O LYS A 25 -3.084 -3.765 -3.469 1.00 0.00 O ATOM 321 CB LYS A 25 -1.859 -3.887 -6.493 1.00 0.00 C ATOM 322 CG LYS A 25 -1.216 -3.336 -7.776 1.00 0.00 C ATOM 323 CD LYS A 25 -1.384 -4.339 -8.931 1.00 0.00 C ATOM 324 CE LYS A 25 -0.913 -3.813 -10.296 1.00 0.00 C ATOM 325 NZ LYS A 25 -1.697 -2.642 -10.748 1.00 0.00 N ATOM 0 H LYS A 25 -0.664 -3.842 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.863 -1.862 -5.728 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.329 -4.789 -6.187 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.888 -4.178 -6.706 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.676 -2.384 -8.042 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.157 -3.141 -7.606 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.829 -5.246 -8.693 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.435 -4.618 -9.005 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.140 -3.540 -10.234 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.993 -4.609 -11.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.436 -2.407 -11.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.712 -2.866 -10.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.494 -1.830 -10.131 1.00 0.00 H new ATOM 339 N CYS A 26 -4.213 -2.412 -4.851 1.00 0.00 N ATOM 340 CA CYS A 26 -5.508 -2.638 -4.199 1.00 0.00 C ATOM 341 C CYS A 26 -6.080 -4.025 -4.549 1.00 0.00 C ATOM 342 O CYS A 26 -5.862 -4.523 -5.656 1.00 0.00 O ATOM 343 CB CYS A 26 -6.491 -1.519 -4.566 1.00 0.00 C ATOM 344 SG CYS A 26 -5.903 0.181 -4.331 1.00 0.00 S ATOM 0 H CYS A 26 -4.242 -1.737 -5.615 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.355 -2.618 -3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.773 -1.641 -5.612 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.397 -1.652 -3.974 1.00 0.00 H new ATOM 349 N MET A 27 -6.845 -4.633 -3.637 1.00 0.00 N ATOM 350 CA MET A 27 -7.628 -5.859 -3.906 1.00 0.00 C ATOM 351 C MET A 27 -9.133 -5.580 -3.902 1.00 0.00 C ATOM 352 O MET A 27 -9.909 -6.246 -4.583 1.00 0.00 O ATOM 353 CB MET A 27 -7.325 -6.928 -2.849 1.00 0.00 C ATOM 354 CG MET A 27 -5.864 -7.384 -2.851 1.00 0.00 C ATOM 355 SD MET A 27 -5.566 -8.846 -1.822 1.00 0.00 S ATOM 356 CE MET A 27 -5.881 -8.182 -0.161 1.00 0.00 C ATOM 0 H MET A 27 -6.944 -4.291 -2.681 1.00 0.00 H new ATOM 0 HA MET A 27 -7.338 -6.214 -4.895 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.575 -6.535 -1.863 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.968 -7.791 -3.020 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.560 -7.601 -3.875 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.235 -6.566 -2.499 1.00 0.00 H new ATOM 0 HE1 MET A 27 -5.634 -8.937 0.585 1.00 0.00 H new ATOM 0 HE2 MET A 27 -5.265 -7.297 -0.000 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.933 -7.913 -0.070 1.00 0.00 H new ATOM 366 N ASN A 28 -9.521 -4.590 -3.103 1.00 0.00 N ATOM 367 CA ASN A 28 -10.829 -3.963 -2.977 1.00 0.00 C ATOM 368 C ASN A 28 -10.533 -2.587 -2.336 1.00 0.00 C ATOM 369 O ASN A 28 -9.541 -1.947 -2.705 1.00 0.00 O ATOM 370 CB ASN A 28 -11.761 -4.915 -2.187 1.00 0.00 C ATOM 371 CG ASN A 28 -11.192 -5.420 -0.869 1.00 0.00 C ATOM 372 OD1 ASN A 28 -10.946 -4.657 0.052 1.00 0.00 O ATOM 373 ND2 ASN A 28 -10.957 -6.699 -0.728 1.00 0.00 N ATOM 0 H ASN A 28 -8.854 -4.164 -2.460 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.371 -3.790 -3.907 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -12.699 -4.398 -1.987 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.998 -5.773 -2.816 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.571 -7.053 0.147 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.160 -7.342 -1.493 1.00 0.00 H new ATOM 380 N ARG A 29 -11.302 -2.139 -1.339 1.00 0.00 N ATOM 381 CA ARG A 29 -10.917 -0.980 -0.510 1.00 0.00 C ATOM 382 C ARG A 29 -9.647 -1.205 0.313 1.00 0.00 C ATOM 383 O ARG A 29 -9.042 -0.221 0.720 1.00 0.00 O ATOM 384 CB ARG A 29 -12.054 -0.528 0.412 1.00 0.00 C ATOM 385 CG ARG A 29 -12.588 -1.642 1.325 1.00 0.00 C ATOM 386 CD ARG A 29 -13.498 -1.044 2.396 1.00 0.00 C ATOM 387 NE ARG A 29 -14.126 -2.106 3.202 1.00 0.00 N ATOM 388 CZ ARG A 29 -13.690 -2.591 4.350 1.00 0.00 C ATOM 389 NH1 ARG A 29 -12.616 -2.163 4.951 1.00 0.00 N ATOM 390 NH2 ARG A 29 -14.326 -3.557 4.935 1.00 0.00 N ATOM 0 H ARG A 29 -12.196 -2.558 -1.082 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.702 -0.189 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.702 0.299 1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.873 -0.145 -0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.139 -2.375 0.735 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.757 -2.169 1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.920 -0.384 3.043 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.269 -0.434 1.925 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.988 -2.509 2.834 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.063 -1.414 4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.328 -2.577 5.838 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -15.167 -3.946 4.509 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.985 -3.928 5.822 1.00 0.00 H new ATOM 404 N LYS A 30 -9.219 -2.454 0.537 1.00 0.00 N ATOM 405 CA LYS A 30 -7.944 -2.839 1.170 1.00 0.00 C ATOM 406 C LYS A 30 -6.824 -3.037 0.152 1.00 0.00 C ATOM 407 O LYS A 30 -7.044 -3.360 -1.019 1.00 0.00 O ATOM 408 CB LYS A 30 -8.119 -4.105 2.026 1.00 0.00 C ATOM 409 CG LYS A 30 -8.986 -3.850 3.264 1.00 0.00 C ATOM 410 CD LYS A 30 -8.965 -5.069 4.194 1.00 0.00 C ATOM 411 CE LYS A 30 -9.882 -4.834 5.396 1.00 0.00 C ATOM 412 NZ LYS A 30 -11.259 -5.320 5.137 1.00 0.00 N ATOM 0 H LYS A 30 -9.777 -3.265 0.270 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.651 -2.011 1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.573 -4.890 1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.140 -4.469 2.338 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.620 -2.972 3.797 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.010 -3.635 2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.288 -5.956 3.649 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.947 -5.257 4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.475 -5.343 6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.909 -3.770 5.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.852 -5.144 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.657 -4.817 4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.235 -6.340 4.938 1.00 0.00 H new ATOM 426 N CYS A 31 -5.608 -2.839 0.642 1.00 0.00 N ATOM 427 CA CYS A 31 -4.356 -2.919 -0.105 1.00 0.00 C ATOM 428 C CYS A 31 -3.591 -4.230 0.156 1.00 0.00 C ATOM 429 O CYS A 31 -3.710 -4.818 1.232 1.00 0.00 O ATOM 430 CB CYS A 31 -3.512 -1.731 0.353 1.00 0.00 C ATOM 431 SG CYS A 31 -1.795 -1.712 -0.205 1.00 0.00 S ATOM 0 H CYS A 31 -5.458 -2.606 1.624 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.565 -2.899 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.994 -0.816 0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.519 -1.706 1.443 1.00 0.00 H new ATOM 436 N LYS A 32 -2.754 -4.638 -0.804 1.00 0.00 N ATOM 437 CA LYS A 32 -1.737 -5.693 -0.692 1.00 0.00 C ATOM 438 C LYS A 32 -0.356 -5.102 -1.020 1.00 0.00 C ATOM 439 O LYS A 32 -0.178 -4.517 -2.089 1.00 0.00 O ATOM 440 CB LYS A 32 -2.132 -6.871 -1.600 1.00 0.00 C ATOM 441 CG LYS A 32 -1.060 -7.971 -1.667 1.00 0.00 C ATOM 442 CD LYS A 32 -1.526 -9.191 -2.475 1.00 0.00 C ATOM 443 CE LYS A 32 -2.428 -10.121 -1.657 1.00 0.00 C ATOM 444 NZ LYS A 32 -2.892 -11.278 -2.460 1.00 0.00 N ATOM 0 H LYS A 32 -2.768 -4.218 -1.733 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.679 -6.082 0.324 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.065 -7.303 -1.238 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.323 -6.498 -2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.154 -7.565 -2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.801 -8.285 -0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.064 -8.853 -3.361 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.656 -9.747 -2.824 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.885 -10.479 -0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.290 -9.563 -1.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.500 -11.886 -1.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.432 -10.937 -3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.070 -11.824 -2.789 1.00 0.00 H new ATOM 458 N CYS A 33 0.618 -5.264 -0.122 1.00 0.00 N ATOM 459 CA CYS A 33 2.018 -4.845 -0.318 1.00 0.00 C ATOM 460 C CYS A 33 2.935 -6.078 -0.387 1.00 0.00 C ATOM 461 O CYS A 33 2.925 -6.908 0.522 1.00 0.00 O ATOM 462 CB CYS A 33 2.433 -3.827 0.758 1.00 0.00 C ATOM 463 SG CYS A 33 2.179 -2.097 0.265 1.00 0.00 S ATOM 0 H CYS A 33 0.457 -5.700 0.786 1.00 0.00 H new ATOM 0 HA CYS A 33 2.119 -4.331 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.866 -4.023 1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.485 -3.976 0.999 1.00 0.00 H new ATOM 468 N TYR A 34 3.732 -6.183 -1.456 1.00 0.00 N ATOM 469 CA TYR A 34 4.445 -7.415 -1.834 1.00 0.00 C ATOM 470 C TYR A 34 5.864 -7.577 -1.262 1.00 0.00 C ATOM 471 O TYR A 34 6.100 -8.416 -0.391 1.00 0.00 O ATOM 472 CB TYR A 34 4.452 -7.539 -3.368 1.00 0.00 C ATOM 473 CG TYR A 34 3.082 -7.491 -4.018 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.297 -8.658 -4.081 1.00 0.00 C ATOM 475 CD2 TYR A 34 2.606 -6.294 -4.593 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.052 -8.633 -4.737 1.00 0.00 C ATOM 477 CE2 TYR A 34 1.358 -6.264 -5.240 1.00 0.00 C ATOM 478 CZ TYR A 34 0.580 -7.440 -5.317 1.00 0.00 C ATOM 479 OH TYR A 34 -0.619 -7.444 -5.954 1.00 0.00 O ATOM 0 H TYR A 34 3.904 -5.406 -2.094 1.00 0.00 H new ATOM 0 HA TYR A 34 3.890 -8.231 -1.372 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.062 -6.735 -3.780 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.935 -8.478 -3.640 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.650 -9.572 -3.626 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.203 -5.396 -4.536 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.457 -9.532 -4.796 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.996 -5.345 -5.676 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.205 -8.114 -5.544 1.00 0.00 H new ATOM 489 N TYR A 35 6.825 -6.790 -1.753 1.00 0.00 N ATOM 490 CA TYR A 35 8.271 -6.963 -1.507 1.00 0.00 C ATOM 491 C TYR A 35 8.796 -6.208 -0.273 1.00 0.00 C ATOM 492 O TYR A 35 9.919 -5.705 -0.261 1.00 0.00 O ATOM 493 CB TYR A 35 9.029 -6.687 -2.820 1.00 0.00 C ATOM 494 CG TYR A 35 8.547 -7.568 -3.964 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.748 -8.957 -3.885 1.00 0.00 C ATOM 496 CD2 TYR A 35 7.842 -7.025 -5.060 1.00 0.00 C ATOM 497 CE1 TYR A 35 8.218 -9.812 -4.870 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.316 -7.877 -6.054 1.00 0.00 C ATOM 499 CZ TYR A 35 7.493 -9.276 -5.952 1.00 0.00 C ATOM 500 OH TYR A 35 6.963 -10.118 -6.881 1.00 0.00 O ATOM 0 H TYR A 35 6.619 -5.990 -2.351 1.00 0.00 H new ATOM 0 HA TYR A 35 8.463 -7.997 -1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.905 -5.639 -3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.095 -6.851 -2.663 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.313 -9.371 -3.063 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.705 -5.957 -5.138 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.367 -10.879 -4.796 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.778 -7.461 -6.893 1.00 0.00 H new ATOM 0 HH TYR A 35 6.491 -9.597 -7.564 1.00 0.00 H new ATOM 510 N CYS A 36 7.946 -6.072 0.747 1.00 0.00 N ATOM 511 CA CYS A 36 8.188 -5.340 1.991 1.00 0.00 C ATOM 512 C CYS A 36 7.121 -5.721 3.023 1.00 0.00 C ATOM 513 O CYS A 36 5.923 -5.721 2.670 1.00 0.00 O ATOM 514 CB CYS A 36 8.166 -3.848 1.640 1.00 0.00 C ATOM 515 SG CYS A 36 8.119 -2.679 3.019 1.00 0.00 S ATOM 516 OXT CYS A 36 7.479 -6.058 4.178 1.00 0.00 O ATOM 0 H CYS A 36 7.018 -6.494 0.725 1.00 0.00 H new ATOM 0 HA CYS A 36 9.151 -5.587 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.049 -3.628 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.297 -3.662 1.009 1.00 0.00 H new