USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 463 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 63 ASN : amide:sc= 0.245 K(o=1.1,f=-0.19) USER MOD Set 1.2: A 64 SER OG : rot 71:sc= 0.842 USER MOD Single : A 1 GLY N :NH3+ 135:sc= 0.0267 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 13:sc= 0.998 USER MOD Single : A 15 THR OG1 : rot -171:sc= 0.0281 USER MOD Single : A 17 SER OG : rot -123:sc= 0.146 USER MOD Single : A 18 GLN : amide:sc= -0.136 K(o=-0.14,f=-1.1) USER MOD Single : A 21 THR OG1 : rot -59:sc= 0.35 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.328 K(o=-0.33,f=-2.5) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0289 USER MOD Single : A 37 LYS NZ :NH3+ 166:sc= 0.0786 (180deg=0.0468) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.584 K(o=0.58,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.318 K(o=-0.32,f=-3.4!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0278 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00929) USER MOD Single : A 62 HIS : no HE2:sc= -0.153 X(o=-0.15,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.710 -19.977 4.639 1.00 0.00 N ATOM 2 CA GLY A 1 -6.508 -18.930 5.663 1.00 0.00 C ATOM 3 C GLY A 1 -7.292 -17.709 5.301 1.00 0.00 C ATOM 4 O GLY A 1 -7.439 -17.324 4.144 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.794 -20.404 4.394 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.345 -20.710 5.013 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.133 -19.554 3.788 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.822 -19.298 6.640 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.449 -18.684 5.740 1.00 0.00 H new ATOM 10 N ASP A 2 -7.845 -17.017 6.298 1.00 0.00 N ATOM 11 CA ASP A 2 -8.656 -15.842 6.061 1.00 0.00 C ATOM 12 C ASP A 2 -8.734 -14.952 7.295 1.00 0.00 C ATOM 13 O ASP A 2 -9.429 -13.941 7.317 1.00 0.00 O ATOM 14 CB ASP A 2 -10.073 -16.270 5.600 1.00 0.00 C ATOM 15 CG ASP A 2 -10.448 -15.597 4.298 1.00 0.00 C ATOM 16 OD1 ASP A 2 -11.309 -14.749 4.158 1.00 0.00 O ATOM 17 OD2 ASP A 2 -9.740 -16.087 3.226 1.00 0.00 O ATOM 0 H ASP A 2 -7.739 -17.260 7.283 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.184 -15.255 5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.107 -17.352 5.477 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.802 -16.014 6.369 1.00 0.00 H new ATOM 23 N ASP A 3 -7.982 -15.289 8.349 1.00 0.00 N ATOM 24 CA ASP A 3 -7.836 -14.527 9.558 1.00 0.00 C ATOM 25 C ASP A 3 -6.343 -14.411 9.814 1.00 0.00 C ATOM 26 O ASP A 3 -5.815 -14.801 10.853 1.00 0.00 O ATOM 27 CB ASP A 3 -8.578 -15.238 10.714 1.00 0.00 C ATOM 28 CG ASP A 3 -8.720 -14.324 11.913 1.00 0.00 C ATOM 29 OD1 ASP A 3 -9.586 -13.484 12.053 1.00 0.00 O ATOM 30 OD2 ASP A 3 -7.722 -14.483 12.846 1.00 0.00 O ATOM 0 H ASP A 3 -7.436 -16.151 8.365 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.273 -13.532 9.477 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.564 -15.556 10.376 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.034 -16.138 11.001 1.00 0.00 H new ATOM 36 N VAL A 4 -5.641 -13.873 8.818 1.00 0.00 N ATOM 37 CA VAL A 4 -4.214 -13.631 8.823 1.00 0.00 C ATOM 38 C VAL A 4 -4.053 -12.125 8.831 1.00 0.00 C ATOM 39 O VAL A 4 -4.826 -11.423 8.187 1.00 0.00 O ATOM 40 CB VAL A 4 -3.539 -14.238 7.594 1.00 0.00 C ATOM 41 CG1 VAL A 4 -2.010 -14.175 7.730 1.00 0.00 C ATOM 42 CG2 VAL A 4 -3.965 -15.712 7.427 1.00 0.00 C ATOM 0 H VAL A 4 -6.082 -13.582 7.945 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.742 -14.095 9.689 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.848 -13.663 6.721 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.548 -14.612 6.845 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.696 -13.136 7.828 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.700 -14.732 8.614 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.478 -16.134 6.548 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.672 -16.278 8.311 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.047 -15.766 7.304 1.00 0.00 H new ATOM 52 N LYS A 5 -3.077 -11.575 9.575 1.00 0.00 N ATOM 53 CA LYS A 5 -2.932 -10.139 9.749 1.00 0.00 C ATOM 54 C LYS A 5 -1.865 -9.550 8.851 1.00 0.00 C ATOM 55 O LYS A 5 -1.321 -8.467 9.081 1.00 0.00 O ATOM 56 CB LYS A 5 -2.591 -9.828 11.217 1.00 0.00 C ATOM 57 CG LYS A 5 -3.771 -10.091 12.157 1.00 0.00 C ATOM 58 CD LYS A 5 -3.470 -9.588 13.571 1.00 0.00 C ATOM 59 CE LYS A 5 -4.675 -9.654 14.509 1.00 0.00 C ATOM 60 NZ LYS A 5 -4.317 -9.072 15.816 1.00 0.00 N ATOM 0 H LYS A 5 -2.372 -12.123 10.068 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.882 -9.683 9.472 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.741 -10.436 11.527 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.286 -8.785 11.304 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.663 -9.596 11.774 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.987 -11.159 12.186 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.657 -10.179 13.993 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.119 -8.558 13.515 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.516 -9.112 14.076 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.994 -10.689 14.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.138 -9.118 16.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.527 -9.608 16.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.033 -8.080 15.688 1.00 0.00 H new ATOM 74 N SER A 6 -1.552 -10.267 7.770 1.00 0.00 N ATOM 75 CA SER A 6 -0.701 -9.810 6.685 1.00 0.00 C ATOM 76 C SER A 6 -1.192 -8.543 6.019 1.00 0.00 C ATOM 77 O SER A 6 -2.335 -8.445 5.585 1.00 0.00 O ATOM 78 CB SER A 6 -0.503 -10.838 5.546 1.00 0.00 C ATOM 79 OG SER A 6 0.054 -12.053 6.051 1.00 0.00 O ATOM 0 H SER A 6 -1.900 -11.215 7.627 1.00 0.00 H new ATOM 0 HA SER A 6 0.243 -9.639 7.203 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.459 -11.043 5.065 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.154 -10.421 4.783 1.00 0.00 H new ATOM 0 HG SER A 6 0.170 -12.690 5.316 1.00 0.00 H new ATOM 85 N ALA A 7 -0.314 -7.537 5.874 1.00 0.00 N ATOM 86 CA ALA A 7 -0.577 -6.409 5.013 1.00 0.00 C ATOM 87 C ALA A 7 -0.579 -6.829 3.548 1.00 0.00 C ATOM 88 O ALA A 7 -0.049 -7.871 3.168 1.00 0.00 O ATOM 89 CB ALA A 7 0.464 -5.295 5.246 1.00 0.00 C ATOM 0 H ALA A 7 0.586 -7.497 6.353 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.566 -6.022 5.260 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.249 -4.453 4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.418 -4.965 6.284 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.461 -5.678 5.031 1.00 0.00 H new ATOM 95 N CYS A 8 -1.222 -6.031 2.689 1.00 0.00 N ATOM 96 CA CYS A 8 -1.353 -6.368 1.290 1.00 0.00 C ATOM 97 C CYS A 8 -1.049 -5.170 0.419 1.00 0.00 C ATOM 98 O CYS A 8 -1.056 -4.026 0.871 1.00 0.00 O ATOM 99 CB CYS A 8 -2.764 -6.944 1.002 1.00 0.00 C ATOM 100 SG CYS A 8 -4.126 -5.776 1.327 1.00 0.00 S ATOM 0 H CYS A 8 -1.657 -5.147 2.951 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.623 -7.140 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.810 -7.258 -0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.912 -7.836 1.611 1.00 0.00 H new ATOM 105 N CYS A 9 -0.752 -5.391 -0.869 1.00 0.00 N ATOM 106 CA CYS A 9 -0.546 -4.312 -1.805 1.00 0.00 C ATOM 107 C CYS A 9 -0.795 -4.861 -3.196 1.00 0.00 C ATOM 108 O CYS A 9 -0.314 -5.928 -3.557 1.00 0.00 O ATOM 109 CB CYS A 9 0.902 -3.759 -1.717 1.00 0.00 C ATOM 110 SG CYS A 9 1.313 -2.497 -2.977 1.00 0.00 S ATOM 0 H CYS A 9 -0.652 -6.321 -1.275 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.226 -3.492 -1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.053 -3.328 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.601 -4.590 -1.813 1.00 0.00 H new ATOM 115 N ASP A 10 -1.560 -4.146 -4.037 1.00 0.00 N ATOM 116 CA ASP A 10 -1.857 -4.601 -5.380 1.00 0.00 C ATOM 117 C ASP A 10 -0.874 -4.108 -6.433 1.00 0.00 C ATOM 118 O ASP A 10 -0.815 -4.633 -7.538 1.00 0.00 O ATOM 119 CB ASP A 10 -3.261 -4.097 -5.751 1.00 0.00 C ATOM 120 CG ASP A 10 -4.323 -5.004 -5.175 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.234 -5.641 -4.142 1.00 0.00 O ATOM 122 OD2 ASP A 10 -5.439 -5.054 -5.953 1.00 0.00 O ATOM 0 H ASP A 10 -1.980 -3.248 -3.797 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.786 -5.689 -5.373 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.400 -3.083 -5.376 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.362 -4.053 -6.835 1.00 0.00 H new ATOM 128 N THR A 11 -0.081 -3.071 -6.144 1.00 0.00 N ATOM 129 CA THR A 11 0.901 -2.544 -7.087 1.00 0.00 C ATOM 130 C THR A 11 1.928 -1.769 -6.306 1.00 0.00 C ATOM 131 O THR A 11 1.707 -0.655 -5.815 1.00 0.00 O ATOM 132 CB THR A 11 0.316 -1.637 -8.158 1.00 0.00 C ATOM 133 OG1 THR A 11 -0.489 -2.381 -9.061 1.00 0.00 O ATOM 134 CG2 THR A 11 1.416 -0.998 -9.014 1.00 0.00 C ATOM 0 H THR A 11 -0.104 -2.577 -5.252 1.00 0.00 H new ATOM 0 HA THR A 11 1.328 -3.399 -7.611 1.00 0.00 H new ATOM 0 HB THR A 11 -0.261 -0.878 -7.630 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.668 -3.268 -8.685 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.963 -0.356 -9.769 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.072 -0.403 -8.379 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.997 -1.780 -9.503 1.00 0.00 H new ATOM 142 N CYS A 12 3.095 -2.407 -6.132 1.00 0.00 N ATOM 143 CA CYS A 12 4.269 -1.840 -5.513 1.00 0.00 C ATOM 144 C CYS A 12 5.045 -1.000 -6.500 1.00 0.00 C ATOM 145 O CYS A 12 5.669 -1.521 -7.420 1.00 0.00 O ATOM 146 CB CYS A 12 5.196 -2.945 -4.955 1.00 0.00 C ATOM 147 SG CYS A 12 4.386 -3.883 -3.623 1.00 0.00 S ATOM 0 H CYS A 12 3.237 -3.370 -6.436 1.00 0.00 H new ATOM 0 HA CYS A 12 3.927 -1.212 -4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.480 -3.624 -5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.115 -2.495 -4.578 1.00 0.00 H new ATOM 152 N LEU A 13 5.050 0.327 -6.328 1.00 0.00 N ATOM 153 CA LEU A 13 5.924 1.200 -7.073 1.00 0.00 C ATOM 154 C LEU A 13 7.262 1.240 -6.380 1.00 0.00 C ATOM 155 O LEU A 13 7.390 1.607 -5.209 1.00 0.00 O ATOM 156 CB LEU A 13 5.292 2.595 -7.225 1.00 0.00 C ATOM 157 CG LEU A 13 6.118 3.690 -7.929 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.156 4.667 -8.618 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.025 4.486 -6.977 1.00 0.00 C ATOM 0 H LEU A 13 4.444 0.812 -5.666 1.00 0.00 H new ATOM 0 HA LEU A 13 6.073 0.822 -8.085 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.356 2.480 -7.771 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.038 2.957 -6.229 1.00 0.00 H new ATOM 0 HG LEU A 13 6.769 3.185 -8.642 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.728 5.447 -9.120 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.554 4.129 -9.351 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.501 5.119 -7.873 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.575 5.238 -7.543 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.415 4.977 -6.219 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.729 3.809 -6.494 1.00 0.00 H new ATOM 171 N CYS A 14 8.302 0.803 -7.092 1.00 0.00 N ATOM 172 CA CYS A 14 9.663 0.928 -6.647 1.00 0.00 C ATOM 173 C CYS A 14 10.303 2.178 -7.178 1.00 0.00 C ATOM 174 O CYS A 14 10.220 2.507 -8.356 1.00 0.00 O ATOM 175 CB CYS A 14 10.493 -0.331 -6.927 1.00 0.00 C ATOM 176 SG CYS A 14 9.878 -1.732 -5.932 1.00 0.00 S ATOM 0 H CYS A 14 8.207 0.350 -8.001 1.00 0.00 H new ATOM 0 HA CYS A 14 9.637 1.025 -5.562 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.442 -0.580 -7.987 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.541 -0.143 -6.693 1.00 0.00 H new ATOM 181 N THR A 15 10.952 2.939 -6.290 1.00 0.00 N ATOM 182 CA THR A 15 11.539 4.224 -6.618 1.00 0.00 C ATOM 183 C THR A 15 12.886 4.063 -7.262 1.00 0.00 C ATOM 184 O THR A 15 13.655 3.160 -6.943 1.00 0.00 O ATOM 185 CB THR A 15 11.719 5.148 -5.420 1.00 0.00 C ATOM 186 OG1 THR A 15 12.549 4.588 -4.402 1.00 0.00 O ATOM 187 CG2 THR A 15 10.344 5.408 -4.797 1.00 0.00 C ATOM 0 H THR A 15 11.081 2.669 -5.315 1.00 0.00 H new ATOM 0 HA THR A 15 10.823 4.678 -7.303 1.00 0.00 H new ATOM 0 HB THR A 15 12.196 6.057 -5.786 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.516 5.156 -3.604 1.00 0.00 H new ATOM 0 HG21 THR A 15 10.453 6.068 -3.937 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.693 5.878 -5.535 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.906 4.463 -4.476 1.00 0.00 H new ATOM 195 N ARG A 16 13.243 4.960 -8.192 1.00 0.00 N ATOM 196 CA ARG A 16 14.613 5.107 -8.654 1.00 0.00 C ATOM 197 C ARG A 16 15.459 5.968 -7.727 1.00 0.00 C ATOM 198 O ARG A 16 16.321 6.730 -8.155 1.00 0.00 O ATOM 199 CB ARG A 16 14.692 5.550 -10.127 1.00 0.00 C ATOM 200 CG ARG A 16 13.726 4.768 -11.032 1.00 0.00 C ATOM 201 CD ARG A 16 14.218 4.607 -12.471 1.00 0.00 C ATOM 202 NE ARG A 16 15.189 3.466 -12.499 1.00 0.00 N ATOM 203 CZ ARG A 16 15.683 2.952 -13.663 1.00 0.00 C ATOM 204 NH1 ARG A 16 15.463 3.571 -14.854 1.00 0.00 N ATOM 205 NH2 ARG A 16 16.402 1.794 -13.634 1.00 0.00 N ATOM 0 H ARG A 16 12.585 5.599 -8.639 1.00 0.00 H new ATOM 0 HA ARG A 16 15.057 4.112 -8.615 1.00 0.00 H new ATOM 0 HB2 ARG A 16 14.467 6.614 -10.195 1.00 0.00 H new ATOM 0 HB3 ARG A 16 15.712 5.416 -10.489 1.00 0.00 H new ATOM 0 HG2 ARG A 16 13.561 3.780 -10.602 1.00 0.00 H new ATOM 0 HG3 ARG A 16 12.762 5.276 -11.043 1.00 0.00 H new ATOM 0 HD2 ARG A 16 13.381 4.412 -13.141 1.00 0.00 H new ATOM 0 HD3 ARG A 16 14.696 5.524 -12.816 1.00 0.00 H new ATOM 0 HE ARG A 16 15.492 3.058 -11.615 1.00 0.00 H new ATOM 0 HH11 ARG A 16 14.921 4.434 -14.888 1.00 0.00 H new ATOM 0 HH12 ARG A 16 15.840 3.172 -15.714 1.00 0.00 H new ATOM 0 HH21 ARG A 16 16.567 1.318 -12.747 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.775 1.403 -14.499 1.00 0.00 H new ATOM 219 N SER A 17 15.200 5.897 -6.412 1.00 0.00 N ATOM 220 CA SER A 17 15.984 6.537 -5.356 1.00 0.00 C ATOM 221 C SER A 17 17.424 6.039 -5.244 1.00 0.00 C ATOM 222 O SER A 17 17.980 5.433 -6.159 1.00 0.00 O ATOM 223 CB SER A 17 15.260 6.514 -3.986 1.00 0.00 C ATOM 224 OG SER A 17 15.633 7.613 -3.160 1.00 0.00 O ATOM 0 H SER A 17 14.407 5.371 -6.046 1.00 0.00 H new ATOM 0 HA SER A 17 16.065 7.577 -5.671 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.182 6.532 -4.147 1.00 0.00 H new ATOM 0 HB3 SER A 17 15.490 5.581 -3.471 1.00 0.00 H new ATOM 0 HG SER A 17 15.987 7.278 -2.310 1.00 0.00 H new ATOM 230 N GLN A 18 18.052 6.245 -4.080 1.00 0.00 N ATOM 231 CA GLN A 18 19.422 5.879 -3.803 1.00 0.00 C ATOM 232 C GLN A 18 19.552 5.708 -2.286 1.00 0.00 C ATOM 233 O GLN A 18 19.602 6.705 -1.561 1.00 0.00 O ATOM 234 CB GLN A 18 20.447 6.982 -4.188 1.00 0.00 C ATOM 235 CG GLN A 18 20.614 7.270 -5.703 1.00 0.00 C ATOM 236 CD GLN A 18 19.634 8.332 -6.199 1.00 0.00 C ATOM 237 OE1 GLN A 18 19.337 9.305 -5.499 1.00 0.00 O ATOM 238 NE2 GLN A 18 19.130 8.178 -7.438 1.00 0.00 N ATOM 0 H GLN A 18 17.592 6.688 -3.285 1.00 0.00 H new ATOM 0 HA GLN A 18 19.637 4.982 -4.383 1.00 0.00 H new ATOM 0 HB2 GLN A 18 20.153 7.908 -3.694 1.00 0.00 H new ATOM 0 HB3 GLN A 18 21.420 6.700 -3.785 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.634 7.600 -5.898 1.00 0.00 H new ATOM 0 HG3 GLN A 18 20.464 6.348 -6.265 1.00 0.00 H new ATOM 0 HE21 GLN A 18 19.390 7.366 -7.997 1.00 0.00 H new ATOM 0 HE22 GLN A 18 18.488 8.874 -7.817 1.00 0.00 H new ATOM 247 N PRO A 19 19.584 4.493 -1.744 1.00 0.00 N ATOM 248 CA PRO A 19 19.257 3.238 -2.420 1.00 0.00 C ATOM 249 C PRO A 19 17.773 3.182 -2.784 1.00 0.00 C ATOM 250 O PRO A 19 16.994 3.944 -2.209 1.00 0.00 O ATOM 251 CB PRO A 19 19.630 2.184 -1.366 1.00 0.00 C ATOM 252 CG PRO A 19 19.318 2.866 -0.035 1.00 0.00 C ATOM 253 CD PRO A 19 19.691 4.328 -0.293 1.00 0.00 C ATOM 0 HA PRO A 19 19.781 3.097 -3.365 1.00 0.00 H new ATOM 0 HB2 PRO A 19 19.049 1.270 -1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.682 1.905 -1.435 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.267 2.760 0.235 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.901 2.440 0.782 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.019 5.006 0.232 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.700 4.546 0.056 1.00 0.00 H new ATOM 261 N PRO A 20 17.326 2.387 -3.741 1.00 0.00 N ATOM 262 CA PRO A 20 15.924 2.358 -4.128 1.00 0.00 C ATOM 263 C PRO A 20 15.061 1.678 -3.090 1.00 0.00 C ATOM 264 O PRO A 20 15.548 0.899 -2.275 1.00 0.00 O ATOM 265 CB PRO A 20 15.949 1.568 -5.438 1.00 0.00 C ATOM 266 CG PRO A 20 17.125 0.608 -5.276 1.00 0.00 C ATOM 267 CD PRO A 20 18.145 1.442 -4.504 1.00 0.00 C ATOM 0 HA PRO A 20 15.493 3.354 -4.230 1.00 0.00 H new ATOM 0 HB2 PRO A 20 15.015 1.030 -5.596 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.087 2.225 -6.297 1.00 0.00 H new ATOM 0 HG2 PRO A 20 16.840 -0.290 -4.728 1.00 0.00 H new ATOM 0 HG3 PRO A 20 17.516 0.283 -6.240 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.754 0.820 -3.847 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.829 1.959 -5.177 1.00 0.00 H new ATOM 275 N THR A 21 13.755 1.956 -3.098 1.00 0.00 N ATOM 276 CA THR A 21 12.880 1.508 -2.022 1.00 0.00 C ATOM 277 C THR A 21 11.489 1.539 -2.587 1.00 0.00 C ATOM 278 O THR A 21 11.300 1.976 -3.719 1.00 0.00 O ATOM 279 CB THR A 21 13.036 2.352 -0.754 1.00 0.00 C ATOM 280 OG1 THR A 21 12.652 1.673 0.436 1.00 0.00 O ATOM 281 CG2 THR A 21 12.345 3.720 -0.820 1.00 0.00 C ATOM 0 H THR A 21 13.287 2.485 -3.833 1.00 0.00 H new ATOM 0 HA THR A 21 13.137 0.501 -1.694 1.00 0.00 H new ATOM 0 HB THR A 21 14.110 2.531 -0.709 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.714 1.397 0.367 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.504 4.253 0.117 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.763 4.300 -1.643 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.276 3.580 -0.981 1.00 0.00 H new ATOM 289 N CYS A 22 10.452 1.040 -1.893 1.00 0.00 N ATOM 290 CA CYS A 22 9.197 0.816 -2.595 1.00 0.00 C ATOM 291 C CYS A 22 8.019 1.081 -1.696 1.00 0.00 C ATOM 292 O CYS A 22 8.137 1.207 -0.481 1.00 0.00 O ATOM 293 CB CYS A 22 9.058 -0.649 -3.128 1.00 0.00 C ATOM 294 SG CYS A 22 10.503 -1.311 -4.037 1.00 0.00 S ATOM 0 H CYS A 22 10.460 0.798 -0.902 1.00 0.00 H new ATOM 0 HA CYS A 22 9.207 1.507 -3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.854 -1.305 -2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.189 -0.695 -3.784 1.00 0.00 H new ATOM 299 N ARG A 23 6.828 1.192 -2.296 1.00 0.00 N ATOM 300 CA ARG A 23 5.637 1.640 -1.611 1.00 0.00 C ATOM 301 C ARG A 23 4.466 1.528 -2.558 1.00 0.00 C ATOM 302 O ARG A 23 4.611 1.305 -3.755 1.00 0.00 O ATOM 303 CB ARG A 23 5.766 3.059 -0.978 1.00 0.00 C ATOM 304 CG ARG A 23 6.470 4.143 -1.826 1.00 0.00 C ATOM 305 CD ARG A 23 5.589 4.820 -2.873 1.00 0.00 C ATOM 306 NE ARG A 23 4.502 5.471 -2.095 1.00 0.00 N ATOM 307 CZ ARG A 23 3.223 5.591 -2.544 1.00 0.00 C ATOM 308 NH1 ARG A 23 2.913 5.474 -3.861 1.00 0.00 N ATOM 309 NH2 ARG A 23 2.260 5.817 -1.609 1.00 0.00 N ATOM 0 H ARG A 23 6.676 0.968 -3.279 1.00 0.00 H new ATOM 0 HA ARG A 23 5.474 0.990 -0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.764 3.415 -0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.306 2.962 -0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.864 4.907 -1.156 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.324 3.690 -2.330 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.154 5.551 -3.451 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.188 4.095 -3.581 1.00 0.00 H new ATOM 0 HE ARG A 23 4.727 5.848 -1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.648 5.291 -4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.945 5.569 -4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.513 5.889 -0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.285 5.915 -1.894 1.00 0.00 H new ATOM 323 N CYS A 24 3.245 1.545 -2.013 1.00 0.00 N ATOM 324 CA CYS A 24 2.080 1.050 -2.732 1.00 0.00 C ATOM 325 C CYS A 24 1.278 2.172 -3.364 1.00 0.00 C ATOM 326 O CYS A 24 0.725 3.013 -2.660 1.00 0.00 O ATOM 327 CB CYS A 24 1.148 0.238 -1.781 1.00 0.00 C ATOM 328 SG CYS A 24 0.066 -0.937 -2.650 1.00 0.00 S ATOM 0 H CYS A 24 3.044 1.897 -1.077 1.00 0.00 H new ATOM 0 HA CYS A 24 2.456 0.404 -3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.761 -0.308 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.532 0.932 -1.210 1.00 0.00 H new ATOM 333 N VAL A 25 1.183 2.219 -4.715 1.00 0.00 N ATOM 334 CA VAL A 25 0.270 3.141 -5.396 1.00 0.00 C ATOM 335 C VAL A 25 -1.186 2.914 -5.062 1.00 0.00 C ATOM 336 O VAL A 25 -1.995 3.834 -5.013 1.00 0.00 O ATOM 337 CB VAL A 25 0.463 3.274 -6.901 1.00 0.00 C ATOM 338 CG1 VAL A 25 1.892 3.767 -7.159 1.00 0.00 C ATOM 339 CG2 VAL A 25 0.223 1.960 -7.653 1.00 0.00 C ATOM 0 H VAL A 25 1.728 1.629 -5.343 1.00 0.00 H new ATOM 0 HA VAL A 25 0.567 4.102 -4.976 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.275 3.983 -7.276 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.053 3.870 -8.232 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.036 4.734 -6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.604 3.049 -6.752 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.376 2.119 -8.721 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.921 1.203 -7.295 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.799 1.622 -7.479 1.00 0.00 H new ATOM 349 N ASP A 26 -1.552 1.644 -4.801 1.00 0.00 N ATOM 350 CA ASP A 26 -2.911 1.304 -4.433 1.00 0.00 C ATOM 351 C ASP A 26 -3.208 1.658 -2.988 1.00 0.00 C ATOM 352 O ASP A 26 -2.374 1.552 -2.088 1.00 0.00 O ATOM 353 CB ASP A 26 -3.281 -0.175 -4.699 1.00 0.00 C ATOM 354 CG ASP A 26 -3.657 -0.433 -6.149 1.00 0.00 C ATOM 355 OD1 ASP A 26 -4.532 -1.198 -6.502 1.00 0.00 O ATOM 356 OD2 ASP A 26 -2.902 0.265 -7.051 1.00 0.00 O ATOM 0 H ASP A 26 -0.915 0.848 -4.842 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.537 1.910 -5.088 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.438 -0.811 -4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.114 -0.458 -4.056 1.00 0.00 H new ATOM 362 N VAL A 27 -4.440 2.123 -2.786 1.00 0.00 N ATOM 363 CA VAL A 27 -4.943 2.621 -1.536 1.00 0.00 C ATOM 364 C VAL A 27 -5.937 1.646 -0.969 1.00 0.00 C ATOM 365 O VAL A 27 -6.370 0.697 -1.622 1.00 0.00 O ATOM 366 CB VAL A 27 -5.535 4.011 -1.701 1.00 0.00 C ATOM 367 CG1 VAL A 27 -4.544 4.851 -2.523 1.00 0.00 C ATOM 368 CG2 VAL A 27 -6.922 3.991 -2.361 1.00 0.00 C ATOM 0 H VAL A 27 -5.135 2.158 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.119 2.716 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.686 4.450 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.943 5.856 -2.658 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.591 4.907 -1.997 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.394 4.386 -3.498 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.296 5.011 -2.453 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.847 3.541 -3.351 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.608 3.407 -1.748 1.00 0.00 H new ATOM 378 N ARG A 28 -6.293 1.833 0.303 1.00 0.00 N ATOM 379 CA ARG A 28 -7.190 0.948 0.994 1.00 0.00 C ATOM 380 C ARG A 28 -8.455 1.678 1.417 1.00 0.00 C ATOM 381 O ARG A 28 -8.458 2.890 1.632 1.00 0.00 O ATOM 382 CB ARG A 28 -6.481 0.429 2.241 1.00 0.00 C ATOM 383 CG ARG A 28 -5.319 -0.545 2.014 1.00 0.00 C ATOM 384 CD ARG A 28 -4.500 -0.702 3.301 1.00 0.00 C ATOM 385 NE ARG A 28 -5.409 -1.108 4.428 1.00 0.00 N ATOM 386 CZ ARG A 28 -5.784 -2.389 4.720 1.00 0.00 C ATOM 387 NH1 ARG A 28 -5.268 -3.467 4.066 1.00 0.00 N ATOM 388 NH2 ARG A 28 -6.711 -2.593 5.703 1.00 0.00 N ATOM 0 H ARG A 28 -5.958 2.610 0.872 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.468 0.130 0.329 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.104 1.285 2.800 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.220 -0.063 2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.704 -1.515 1.699 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.680 -0.179 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.721 -1.451 3.160 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.000 0.236 3.543 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.776 -0.366 5.024 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.576 -3.333 3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.574 -4.408 4.313 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.108 -1.797 6.202 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.006 -3.541 5.937 1.00 0.00 H new ATOM 402 N GLU A 29 -9.570 0.927 1.531 1.00 0.00 N ATOM 403 CA GLU A 29 -10.822 1.266 2.194 1.00 0.00 C ATOM 404 C GLU A 29 -10.737 1.745 3.633 1.00 0.00 C ATOM 405 O GLU A 29 -11.635 2.391 4.168 1.00 0.00 O ATOM 406 CB GLU A 29 -11.818 0.098 2.061 1.00 0.00 C ATOM 407 CG GLU A 29 -12.808 0.328 0.897 1.00 0.00 C ATOM 408 CD GLU A 29 -13.864 -0.761 0.781 1.00 0.00 C ATOM 409 OE1 GLU A 29 -13.863 -1.653 -0.045 1.00 0.00 O ATOM 410 OE2 GLU A 29 -14.871 -0.651 1.711 1.00 0.00 O ATOM 0 H GLU A 29 -9.609 -0.007 1.124 1.00 0.00 H new ATOM 0 HA GLU A 29 -11.174 2.150 1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.271 -0.831 1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.371 -0.018 2.993 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.302 1.290 1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.251 0.386 -0.038 1.00 0.00 H new ATOM 418 N SER A 30 -9.636 1.384 4.279 1.00 0.00 N ATOM 419 CA SER A 30 -9.388 1.449 5.706 1.00 0.00 C ATOM 420 C SER A 30 -7.887 1.492 5.853 1.00 0.00 C ATOM 421 O SER A 30 -7.184 1.627 4.861 1.00 0.00 O ATOM 422 CB SER A 30 -9.891 0.176 6.457 1.00 0.00 C ATOM 423 OG SER A 30 -11.302 0.000 6.312 1.00 0.00 O ATOM 0 H SER A 30 -8.832 1.009 3.775 1.00 0.00 H new ATOM 0 HA SER A 30 -9.907 2.310 6.126 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.373 -0.702 6.072 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.641 0.255 7.515 1.00 0.00 H new ATOM 0 HG SER A 30 -11.582 -0.807 6.793 1.00 0.00 H new ATOM 429 N CYS A 31 -7.303 1.345 7.052 1.00 0.00 N ATOM 430 CA CYS A 31 -5.861 1.196 7.163 1.00 0.00 C ATOM 431 C CYS A 31 -5.498 -0.023 7.997 1.00 0.00 C ATOM 432 O CYS A 31 -6.311 -0.548 8.752 1.00 0.00 O ATOM 433 CB CYS A 31 -5.216 2.501 7.697 1.00 0.00 C ATOM 434 SG CYS A 31 -3.466 2.667 7.200 1.00 0.00 S ATOM 0 H CYS A 31 -7.805 1.327 7.940 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.450 1.022 6.168 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.779 3.359 7.328 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.285 2.519 8.785 1.00 0.00 H new ATOM 439 N HIS A 32 -4.261 -0.531 7.865 1.00 0.00 N ATOM 440 CA HIS A 32 -3.758 -1.622 8.661 1.00 0.00 C ATOM 441 C HIS A 32 -2.269 -1.448 8.777 1.00 0.00 C ATOM 442 O HIS A 32 -1.651 -0.688 8.037 1.00 0.00 O ATOM 443 CB HIS A 32 -4.087 -3.001 8.052 1.00 0.00 C ATOM 444 CG HIS A 32 -3.704 -4.202 8.861 1.00 0.00 C ATOM 445 ND1 HIS A 32 -4.184 -4.354 10.126 1.00 0.00 N ATOM 446 CD2 HIS A 32 -2.945 -5.292 8.586 1.00 0.00 C ATOM 447 CE1 HIS A 32 -3.724 -5.489 10.617 1.00 0.00 C ATOM 448 NE2 HIS A 32 -2.960 -6.075 9.708 1.00 0.00 N ATOM 0 H HIS A 32 -3.586 -0.178 7.187 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.239 -1.598 9.639 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.160 -3.044 7.866 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.593 -3.072 7.083 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.429 -5.501 7.661 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.936 -5.878 11.602 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.466 -6.960 9.824 1.00 0.00 H new ATOM 457 N SER A 33 -1.670 -2.159 9.733 1.00 0.00 N ATOM 458 CA SER A 33 -0.278 -2.078 10.129 1.00 0.00 C ATOM 459 C SER A 33 0.729 -2.373 9.037 1.00 0.00 C ATOM 460 O SER A 33 0.880 -3.513 8.599 1.00 0.00 O ATOM 461 CB SER A 33 0.011 -3.094 11.264 1.00 0.00 C ATOM 462 OG SER A 33 -1.037 -3.048 12.232 1.00 0.00 O ATOM 0 H SER A 33 -2.184 -2.849 10.282 1.00 0.00 H new ATOM 0 HA SER A 33 -0.153 -1.038 10.430 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.094 -4.100 10.852 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.966 -2.863 11.737 1.00 0.00 H new ATOM 0 HG SER A 33 -0.851 -3.693 12.946 1.00 0.00 H new ATOM 468 N ALA A 34 1.450 -1.341 8.571 1.00 0.00 N ATOM 469 CA ALA A 34 2.594 -1.504 7.720 1.00 0.00 C ATOM 470 C ALA A 34 3.577 -0.378 7.993 1.00 0.00 C ATOM 471 O ALA A 34 4.643 -0.579 8.570 1.00 0.00 O ATOM 472 CB ALA A 34 2.159 -1.619 6.245 1.00 0.00 C ATOM 0 H ALA A 34 1.236 -0.368 8.788 1.00 0.00 H new ATOM 0 HA ALA A 34 3.111 -2.438 7.940 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.040 -1.742 5.614 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.504 -2.482 6.125 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.626 -0.715 5.951 1.00 0.00 H new ATOM 478 N CYS A 35 3.230 0.862 7.620 1.00 0.00 N ATOM 479 CA CYS A 35 3.987 2.049 7.910 1.00 0.00 C ATOM 480 C CYS A 35 3.322 2.839 9.010 1.00 0.00 C ATOM 481 O CYS A 35 2.272 2.460 9.519 1.00 0.00 O ATOM 482 CB CYS A 35 4.104 2.870 6.609 1.00 0.00 C ATOM 483 SG CYS A 35 2.529 3.428 5.875 1.00 0.00 S ATOM 0 H CYS A 35 2.380 1.054 7.089 1.00 0.00 H new ATOM 0 HA CYS A 35 4.985 1.792 8.264 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.720 3.747 6.809 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.635 2.270 5.870 1.00 0.00 H new ATOM 488 N ASP A 36 3.934 3.957 9.409 1.00 0.00 N ATOM 489 CA ASP A 36 3.504 4.751 10.536 1.00 0.00 C ATOM 490 C ASP A 36 2.853 6.047 10.091 1.00 0.00 C ATOM 491 O ASP A 36 2.607 6.919 10.915 1.00 0.00 O ATOM 492 CB ASP A 36 4.762 5.048 11.391 1.00 0.00 C ATOM 493 CG ASP A 36 4.486 5.001 12.871 1.00 0.00 C ATOM 494 OD1 ASP A 36 4.975 4.202 13.649 1.00 0.00 O ATOM 495 OD2 ASP A 36 3.605 5.959 13.272 1.00 0.00 O ATOM 0 H ASP A 36 4.758 4.333 8.940 1.00 0.00 H new ATOM 0 HA ASP A 36 2.755 4.205 11.110 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.540 4.324 11.148 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.149 6.033 11.129 1.00 0.00 H new ATOM 501 N LYS A 37 2.599 6.210 8.784 1.00 0.00 N ATOM 502 CA LYS A 37 2.113 7.436 8.195 1.00 0.00 C ATOM 503 C LYS A 37 0.980 7.151 7.220 1.00 0.00 C ATOM 504 O LYS A 37 1.104 7.261 5.995 1.00 0.00 O ATOM 505 CB LYS A 37 3.301 8.122 7.498 1.00 0.00 C ATOM 506 CG LYS A 37 3.076 9.605 7.209 1.00 0.00 C ATOM 507 CD LYS A 37 4.316 10.274 6.594 1.00 0.00 C ATOM 508 CE LYS A 37 4.065 11.722 6.155 1.00 0.00 C ATOM 509 NZ LYS A 37 5.270 12.301 5.518 1.00 0.00 N ATOM 0 H LYS A 37 2.734 5.464 8.102 1.00 0.00 H new ATOM 0 HA LYS A 37 1.706 8.096 8.962 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.188 8.014 8.122 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.507 7.606 6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.231 9.716 6.529 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.811 10.117 8.134 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.128 10.257 7.321 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.646 9.692 5.733 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.229 11.754 5.456 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.782 12.323 7.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.013 13.179 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.982 12.510 6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.663 11.621 4.836 1.00 0.00 H new ATOM 523 N CYS A 38 -0.176 6.742 7.765 1.00 0.00 N ATOM 524 CA CYS A 38 -1.397 6.546 7.024 1.00 0.00 C ATOM 525 C CYS A 38 -2.180 7.844 6.920 1.00 0.00 C ATOM 526 O CYS A 38 -2.646 8.397 7.916 1.00 0.00 O ATOM 527 CB CYS A 38 -2.214 5.412 7.681 1.00 0.00 C ATOM 528 SG CYS A 38 -3.298 4.564 6.484 1.00 0.00 S ATOM 0 H CYS A 38 -0.273 6.538 8.760 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.165 6.246 6.002 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.533 4.688 8.129 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.819 5.823 8.489 1.00 0.00 H new ATOM 533 N VAL A 39 -2.300 8.395 5.704 1.00 0.00 N ATOM 534 CA VAL A 39 -2.952 9.651 5.427 1.00 0.00 C ATOM 535 C VAL A 39 -4.095 9.299 4.498 1.00 0.00 C ATOM 536 O VAL A 39 -3.935 8.448 3.626 1.00 0.00 O ATOM 537 CB VAL A 39 -1.957 10.528 4.713 1.00 0.00 C ATOM 538 CG1 VAL A 39 -2.561 11.869 4.307 1.00 0.00 C ATOM 539 CG2 VAL A 39 -0.747 10.781 5.621 1.00 0.00 C ATOM 0 H VAL A 39 -1.927 7.950 4.866 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.308 10.169 6.317 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.654 10.005 3.806 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.807 12.468 3.796 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.405 11.700 3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.903 12.398 5.196 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.029 11.416 5.102 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.075 11.276 6.535 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.276 9.831 5.873 1.00 0.00 H new ATOM 549 N CYS A 40 -5.299 9.870 4.650 1.00 0.00 N ATOM 550 CA CYS A 40 -6.461 9.241 4.072 1.00 0.00 C ATOM 551 C CYS A 40 -7.528 10.210 3.646 1.00 0.00 C ATOM 552 O CYS A 40 -8.165 10.894 4.446 1.00 0.00 O ATOM 553 CB CYS A 40 -7.001 8.223 5.093 1.00 0.00 C ATOM 554 SG CYS A 40 -8.282 7.097 4.463 1.00 0.00 S ATOM 0 H CYS A 40 -5.476 10.739 5.154 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.160 8.745 3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.167 7.627 5.463 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.407 8.768 5.945 1.00 0.00 H new ATOM 559 N ALA A 41 -7.736 10.274 2.322 1.00 0.00 N ATOM 560 CA ALA A 41 -8.697 11.151 1.701 1.00 0.00 C ATOM 561 C ALA A 41 -10.131 10.801 2.032 1.00 0.00 C ATOM 562 O ALA A 41 -10.520 9.636 2.087 1.00 0.00 O ATOM 563 CB ALA A 41 -8.511 11.216 0.185 1.00 0.00 C ATOM 0 H ALA A 41 -7.222 9.699 1.654 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.500 12.136 2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.255 11.887 -0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.512 11.587 -0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.633 10.220 -0.240 1.00 0.00 H new ATOM 569 N TYR A 42 -10.966 11.831 2.217 1.00 0.00 N ATOM 570 CA TYR A 42 -12.319 11.742 2.729 1.00 0.00 C ATOM 571 C TYR A 42 -13.367 11.403 1.676 1.00 0.00 C ATOM 572 O TYR A 42 -14.535 11.775 1.753 1.00 0.00 O ATOM 573 CB TYR A 42 -12.670 13.026 3.525 1.00 0.00 C ATOM 574 CG TYR A 42 -12.783 14.275 2.671 1.00 0.00 C ATOM 575 CD1 TYR A 42 -11.640 14.958 2.219 1.00 0.00 C ATOM 576 CD2 TYR A 42 -14.045 14.777 2.304 1.00 0.00 C ATOM 577 CE1 TYR A 42 -11.758 16.084 1.397 1.00 0.00 C ATOM 578 CE2 TYR A 42 -14.163 15.900 1.474 1.00 0.00 C ATOM 579 CZ TYR A 42 -13.019 16.552 1.017 1.00 0.00 C ATOM 580 OH TYR A 42 -13.144 17.675 0.174 1.00 0.00 O ATOM 0 H TYR A 42 -10.694 12.790 2.000 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.344 10.890 3.408 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -13.614 12.870 4.047 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.907 13.188 4.287 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -10.660 14.609 2.510 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.937 14.289 2.668 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.870 16.594 1.054 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.140 16.260 1.188 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.093 17.859 0.013 1.00 0.00 H new ATOM 590 N SER A 43 -12.905 10.678 0.658 1.00 0.00 N ATOM 591 CA SER A 43 -13.545 10.299 -0.587 1.00 0.00 C ATOM 592 C SER A 43 -14.822 9.467 -0.480 1.00 0.00 C ATOM 593 O SER A 43 -15.704 9.686 0.347 1.00 0.00 O ATOM 594 CB SER A 43 -12.509 9.638 -1.536 1.00 0.00 C ATOM 595 OG SER A 43 -11.336 10.452 -1.636 1.00 0.00 O ATOM 0 H SER A 43 -11.958 10.300 0.699 1.00 0.00 H new ATOM 0 HA SER A 43 -13.906 11.238 -1.007 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.243 8.649 -1.163 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.948 9.498 -2.524 1.00 0.00 H new ATOM 0 HG SER A 43 -10.690 10.023 -2.236 1.00 0.00 H new ATOM 601 N ASN A 44 -15.001 8.488 -1.374 1.00 0.00 N ATOM 602 CA ASN A 44 -16.192 7.694 -1.454 1.00 0.00 C ATOM 603 C ASN A 44 -15.843 6.302 -1.962 1.00 0.00 C ATOM 604 O ASN A 44 -15.706 6.124 -3.176 1.00 0.00 O ATOM 605 CB ASN A 44 -17.118 8.416 -2.453 1.00 0.00 C ATOM 606 CG ASN A 44 -18.531 7.864 -2.520 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.418 8.380 -1.838 1.00 0.00 O ATOM 608 ND2 ASN A 44 -18.788 6.832 -3.347 1.00 0.00 N ATOM 0 H ASN A 44 -14.297 8.235 -2.068 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.674 7.581 -0.483 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -17.167 9.471 -2.185 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -16.673 8.360 -3.446 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.735 6.460 -3.419 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -18.036 6.423 -3.901 1.00 0.00 H new ATOM 615 N PRO A 45 -15.692 5.296 -1.119 1.00 0.00 N ATOM 616 CA PRO A 45 -15.403 5.388 0.317 1.00 0.00 C ATOM 617 C PRO A 45 -13.992 5.940 0.564 1.00 0.00 C ATOM 618 O PRO A 45 -13.331 6.222 -0.440 1.00 0.00 O ATOM 619 CB PRO A 45 -15.582 3.924 0.744 1.00 0.00 C ATOM 620 CG PRO A 45 -15.074 3.116 -0.447 1.00 0.00 C ATOM 621 CD PRO A 45 -15.561 3.934 -1.636 1.00 0.00 C ATOM 0 HA PRO A 45 -16.036 6.074 0.880 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.013 3.701 1.647 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.626 3.698 0.961 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.988 3.020 -0.438 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.483 2.106 -0.455 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.853 3.891 -2.463 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.513 3.559 -2.011 1.00 0.00 H new ATOM 629 N PRO A 46 -13.459 6.179 1.764 1.00 0.00 N ATOM 630 CA PRO A 46 -12.194 6.888 1.903 1.00 0.00 C ATOM 631 C PRO A 46 -11.008 6.101 1.385 1.00 0.00 C ATOM 632 O PRO A 46 -11.080 4.890 1.184 1.00 0.00 O ATOM 633 CB PRO A 46 -12.088 7.172 3.406 1.00 0.00 C ATOM 634 CG PRO A 46 -12.936 6.087 4.056 1.00 0.00 C ATOM 635 CD PRO A 46 -14.086 5.934 3.065 1.00 0.00 C ATOM 0 HA PRO A 46 -12.176 7.797 1.302 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.054 7.126 3.747 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -12.460 8.167 3.650 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -12.381 5.157 4.181 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.288 6.383 5.044 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -14.528 4.939 3.115 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -14.885 6.648 3.265 1.00 0.00 H new ATOM 643 N GLN A 47 -9.922 6.816 1.067 1.00 0.00 N ATOM 644 CA GLN A 47 -8.835 6.293 0.276 1.00 0.00 C ATOM 645 C GLN A 47 -7.565 6.540 1.046 1.00 0.00 C ATOM 646 O GLN A 47 -6.999 7.631 1.077 1.00 0.00 O ATOM 647 CB GLN A 47 -8.847 6.948 -1.113 1.00 0.00 C ATOM 648 CG GLN A 47 -10.147 6.667 -1.905 1.00 0.00 C ATOM 649 CD GLN A 47 -10.202 5.260 -2.492 1.00 0.00 C ATOM 650 OE1 GLN A 47 -9.882 5.057 -3.666 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.624 4.271 -1.682 1.00 0.00 N ATOM 0 H GLN A 47 -9.785 7.783 1.362 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.927 5.221 0.101 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.722 8.025 -1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.994 6.586 -1.686 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.004 6.813 -1.247 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.237 7.394 -2.712 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.880 4.477 -0.716 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.687 3.316 -2.034 1.00 0.00 H new ATOM 660 N CYS A 48 -7.210 5.534 1.852 1.00 0.00 N ATOM 661 CA CYS A 48 -6.060 5.542 2.719 1.00 0.00 C ATOM 662 C CYS A 48 -4.749 5.212 2.041 1.00 0.00 C ATOM 663 O CYS A 48 -4.559 4.106 1.536 1.00 0.00 O ATOM 664 CB CYS A 48 -6.280 4.712 3.999 1.00 0.00 C ATOM 665 SG CYS A 48 -7.671 5.246 5.071 1.00 0.00 S ATOM 0 H CYS A 48 -7.744 4.667 1.910 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.958 6.585 3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.446 3.674 3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.363 4.737 4.587 1.00 0.00 H new ATOM 670 N GLN A 49 -3.785 6.141 2.070 1.00 0.00 N ATOM 671 CA GLN A 49 -2.485 5.994 1.484 1.00 0.00 C ATOM 672 C GLN A 49 -1.439 5.800 2.558 1.00 0.00 C ATOM 673 O GLN A 49 -1.434 6.461 3.596 1.00 0.00 O ATOM 674 CB GLN A 49 -2.079 7.283 0.730 1.00 0.00 C ATOM 675 CG GLN A 49 -2.835 7.557 -0.594 1.00 0.00 C ATOM 676 CD GLN A 49 -4.215 8.213 -0.483 1.00 0.00 C ATOM 677 OE1 GLN A 49 -5.165 7.858 -1.180 1.00 0.00 O ATOM 678 NE2 GLN A 49 -4.333 9.261 0.355 1.00 0.00 N ATOM 0 H GLN A 49 -3.914 7.045 2.525 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.535 5.137 0.813 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.230 8.133 1.395 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.012 7.234 0.513 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.207 8.193 -1.218 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.951 6.610 -1.120 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.540 9.547 0.929 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.216 9.768 0.416 1.00 0.00 H new ATOM 687 N CYS A 50 -0.467 4.923 2.288 1.00 0.00 N ATOM 688 CA CYS A 50 0.777 4.876 3.039 1.00 0.00 C ATOM 689 C CYS A 50 1.753 5.844 2.395 1.00 0.00 C ATOM 690 O CYS A 50 2.421 5.530 1.416 1.00 0.00 O ATOM 691 CB CYS A 50 1.372 3.442 3.040 1.00 0.00 C ATOM 692 SG CYS A 50 2.970 3.310 3.906 1.00 0.00 S ATOM 0 H CYS A 50 -0.527 4.229 1.542 1.00 0.00 H new ATOM 0 HA CYS A 50 0.589 5.156 4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.659 2.763 3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.499 3.111 2.009 1.00 0.00 H new ATOM 697 N TYR A 51 1.816 7.077 2.933 1.00 0.00 N ATOM 698 CA TYR A 51 2.714 8.143 2.495 1.00 0.00 C ATOM 699 C TYR A 51 4.177 7.767 2.382 1.00 0.00 C ATOM 700 O TYR A 51 4.901 8.131 1.457 1.00 0.00 O ATOM 701 CB TYR A 51 2.565 9.409 3.380 1.00 0.00 C ATOM 702 CG TYR A 51 1.731 10.445 2.679 1.00 0.00 C ATOM 703 CD1 TYR A 51 0.451 10.109 2.208 1.00 0.00 C ATOM 704 CD2 TYR A 51 2.208 11.748 2.448 1.00 0.00 C ATOM 705 CE1 TYR A 51 -0.326 11.040 1.516 1.00 0.00 C ATOM 706 CE2 TYR A 51 1.427 12.678 1.758 1.00 0.00 C ATOM 707 CZ TYR A 51 0.161 12.330 1.289 1.00 0.00 C ATOM 708 OH TYR A 51 -0.613 13.287 0.607 1.00 0.00 O ATOM 0 H TYR A 51 1.219 7.360 3.711 1.00 0.00 H new ATOM 0 HA TYR A 51 2.387 8.351 1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.102 9.143 4.331 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.549 9.819 3.608 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.062 9.117 2.384 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.186 12.032 2.807 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.305 10.763 1.155 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.807 13.674 1.586 1.00 0.00 H new ATOM 0 HH TYR A 51 -0.113 14.127 0.543 1.00 0.00 H new ATOM 718 N ASP A 52 4.638 7.049 3.408 1.00 0.00 N ATOM 719 CA ASP A 52 6.036 6.766 3.627 1.00 0.00 C ATOM 720 C ASP A 52 6.456 5.504 2.884 1.00 0.00 C ATOM 721 O ASP A 52 5.659 4.661 2.477 1.00 0.00 O ATOM 722 CB ASP A 52 6.316 6.718 5.155 1.00 0.00 C ATOM 723 CG ASP A 52 7.754 7.072 5.514 1.00 0.00 C ATOM 724 OD1 ASP A 52 8.752 6.738 4.901 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.843 7.899 6.602 1.00 0.00 O ATOM 0 H ASP A 52 4.028 6.645 4.118 1.00 0.00 H new ATOM 0 HA ASP A 52 6.653 7.564 3.214 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.641 7.407 5.663 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.091 5.719 5.528 1.00 0.00 H new ATOM 731 N THR A 53 7.762 5.366 2.667 1.00 0.00 N ATOM 732 CA THR A 53 8.368 4.240 2.003 1.00 0.00 C ATOM 733 C THR A 53 8.406 3.002 2.874 1.00 0.00 C ATOM 734 O THR A 53 8.166 3.027 4.082 1.00 0.00 O ATOM 735 CB THR A 53 9.761 4.565 1.497 1.00 0.00 C ATOM 736 OG1 THR A 53 10.505 5.325 2.441 1.00 0.00 O ATOM 737 CG2 THR A 53 9.596 5.451 0.256 1.00 0.00 C ATOM 0 H THR A 53 8.442 6.066 2.964 1.00 0.00 H new ATOM 0 HA THR A 53 7.731 4.023 1.146 1.00 0.00 H new ATOM 0 HB THR A 53 10.285 3.629 1.301 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.396 5.513 2.080 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.578 5.708 -0.140 1.00 0.00 H new ATOM 0 HG22 THR A 53 9.028 4.912 -0.503 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.064 6.363 0.528 1.00 0.00 H new ATOM 745 N HIS A 54 8.665 1.847 2.251 1.00 0.00 N ATOM 746 CA HIS A 54 8.791 0.591 2.932 1.00 0.00 C ATOM 747 C HIS A 54 9.839 -0.183 2.168 1.00 0.00 C ATOM 748 O HIS A 54 10.236 0.187 1.059 1.00 0.00 O ATOM 749 CB HIS A 54 7.448 -0.189 2.892 1.00 0.00 C ATOM 750 CG HIS A 54 7.076 -1.015 4.088 1.00 0.00 C ATOM 751 ND1 HIS A 54 6.564 -2.267 3.898 1.00 0.00 N ATOM 752 CD2 HIS A 54 6.962 -0.735 5.410 1.00 0.00 C ATOM 753 CE1 HIS A 54 6.177 -2.744 5.064 1.00 0.00 C ATOM 754 NE2 HIS A 54 6.399 -1.836 6.001 1.00 0.00 N ATOM 0 H HIS A 54 8.792 1.777 1.241 1.00 0.00 H new ATOM 0 HA HIS A 54 9.060 0.735 3.978 1.00 0.00 H new ATOM 0 HB2 HIS A 54 6.648 0.532 2.723 1.00 0.00 H new ATOM 0 HB3 HIS A 54 7.471 -0.849 2.025 1.00 0.00 H new ATOM 0 HD2 HIS A 54 7.258 0.180 5.902 1.00 0.00 H new ATOM 0 HE1 HIS A 54 5.747 -3.721 5.229 1.00 0.00 H new ATOM 0 HE2 HIS A 54 6.187 -1.938 6.994 1.00 0.00 H new ATOM 763 N LYS A 55 10.279 -1.307 2.731 1.00 0.00 N ATOM 764 CA LYS A 55 11.215 -2.205 2.109 1.00 0.00 C ATOM 765 C LYS A 55 10.622 -3.593 1.975 1.00 0.00 C ATOM 766 O LYS A 55 11.315 -4.606 1.996 1.00 0.00 O ATOM 767 CB LYS A 55 12.555 -2.219 2.881 1.00 0.00 C ATOM 768 CG LYS A 55 12.488 -2.650 4.356 1.00 0.00 C ATOM 769 CD LYS A 55 13.875 -2.839 4.988 1.00 0.00 C ATOM 770 CE LYS A 55 14.559 -4.143 4.561 1.00 0.00 C ATOM 771 NZ LYS A 55 15.864 -4.290 5.242 1.00 0.00 N ATOM 0 H LYS A 55 9.979 -1.615 3.656 1.00 0.00 H new ATOM 0 HA LYS A 55 11.425 -1.846 1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.242 -2.886 2.361 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.986 -1.219 2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.935 -1.901 4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 55 11.930 -3.583 4.431 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.510 -1.996 4.714 1.00 0.00 H new ATOM 0 HD3 LYS A 55 13.778 -2.826 6.074 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.919 -4.992 4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 55 14.703 -4.148 3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 16.314 -5.178 4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.478 -3.489 4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.718 -4.306 6.272 1.00 0.00 H new ATOM 785 N PHE A 56 9.293 -3.663 1.795 1.00 0.00 N ATOM 786 CA PHE A 56 8.585 -4.915 1.650 1.00 0.00 C ATOM 787 C PHE A 56 7.411 -4.699 0.717 1.00 0.00 C ATOM 788 O PHE A 56 6.682 -3.712 0.817 1.00 0.00 O ATOM 789 CB PHE A 56 8.107 -5.455 3.021 1.00 0.00 C ATOM 790 CG PHE A 56 8.194 -6.955 3.067 1.00 0.00 C ATOM 791 CD1 PHE A 56 7.151 -7.758 2.580 1.00 0.00 C ATOM 792 CD2 PHE A 56 9.331 -7.574 3.611 1.00 0.00 C ATOM 793 CE1 PHE A 56 7.221 -9.152 2.676 1.00 0.00 C ATOM 794 CE2 PHE A 56 9.402 -8.967 3.713 1.00 0.00 C ATOM 795 CZ PHE A 56 8.342 -9.758 3.254 1.00 0.00 C ATOM 0 H PHE A 56 8.690 -2.841 1.748 1.00 0.00 H new ATOM 0 HA PHE A 56 9.258 -5.663 1.231 1.00 0.00 H new ATOM 0 HB2 PHE A 56 8.716 -5.027 3.817 1.00 0.00 H new ATOM 0 HB3 PHE A 56 7.079 -5.141 3.202 1.00 0.00 H new ATOM 0 HD1 PHE A 56 6.286 -7.296 2.127 1.00 0.00 H new ATOM 0 HD2 PHE A 56 10.158 -6.969 3.954 1.00 0.00 H new ATOM 0 HE1 PHE A 56 6.410 -9.760 2.304 1.00 0.00 H new ATOM 0 HE2 PHE A 56 10.275 -9.433 4.146 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.389 -10.833 3.346 1.00 0.00 H new ATOM 805 N CYS A 57 7.229 -5.624 -0.232 1.00 0.00 N ATOM 806 CA CYS A 57 6.099 -5.723 -1.121 1.00 0.00 C ATOM 807 C CYS A 57 5.361 -7.004 -0.777 1.00 0.00 C ATOM 808 O CYS A 57 5.943 -8.080 -0.652 1.00 0.00 O ATOM 809 CB CYS A 57 6.540 -5.748 -2.602 1.00 0.00 C ATOM 810 SG CYS A 57 5.158 -5.745 -3.788 1.00 0.00 S ATOM 0 H CYS A 57 7.915 -6.360 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 57 5.457 -4.851 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.174 -4.883 -2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.150 -6.635 -2.774 1.00 0.00 H new ATOM 815 N TYR A 58 4.044 -6.890 -0.577 1.00 0.00 N ATOM 816 CA TYR A 58 3.195 -7.991 -0.180 1.00 0.00 C ATOM 817 C TYR A 58 2.335 -8.502 -1.318 1.00 0.00 C ATOM 818 O TYR A 58 2.243 -7.906 -2.390 1.00 0.00 O ATOM 819 CB TYR A 58 2.257 -7.534 0.964 1.00 0.00 C ATOM 820 CG TYR A 58 2.992 -7.491 2.280 1.00 0.00 C ATOM 821 CD1 TYR A 58 3.254 -8.689 2.964 1.00 0.00 C ATOM 822 CD2 TYR A 58 3.400 -6.281 2.870 1.00 0.00 C ATOM 823 CE1 TYR A 58 3.930 -8.692 4.187 1.00 0.00 C ATOM 824 CE2 TYR A 58 4.077 -6.282 4.097 1.00 0.00 C ATOM 825 CZ TYR A 58 4.349 -7.488 4.753 1.00 0.00 C ATOM 826 OH TYR A 58 5.033 -7.493 5.983 1.00 0.00 O ATOM 0 H TYR A 58 3.541 -6.010 -0.691 1.00 0.00 H new ATOM 0 HA TYR A 58 3.853 -8.798 0.142 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.854 -6.547 0.736 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.410 -8.215 1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.927 -9.626 2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.190 -5.345 2.374 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.128 -9.625 4.693 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.390 -5.348 4.539 1.00 0.00 H new ATOM 0 HH TYR A 58 5.255 -6.573 6.237 1.00 0.00 H new ATOM 836 N LYS A 59 1.683 -9.655 -1.083 1.00 0.00 N ATOM 837 CA LYS A 59 0.552 -10.177 -1.832 1.00 0.00 C ATOM 838 C LYS A 59 -0.592 -9.183 -2.052 1.00 0.00 C ATOM 839 O LYS A 59 -0.742 -8.178 -1.356 1.00 0.00 O ATOM 840 CB LYS A 59 -0.023 -11.435 -1.142 1.00 0.00 C ATOM 841 CG LYS A 59 0.952 -12.621 -1.060 1.00 0.00 C ATOM 842 CD LYS A 59 0.433 -13.741 -0.143 1.00 0.00 C ATOM 843 CE LYS A 59 1.554 -14.621 0.423 1.00 0.00 C ATOM 844 NZ LYS A 59 2.281 -15.319 -0.654 1.00 0.00 N ATOM 0 H LYS A 59 1.956 -10.274 -0.320 1.00 0.00 H new ATOM 0 HA LYS A 59 0.962 -10.411 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.336 -11.169 -0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.916 -11.752 -1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.119 -13.021 -2.060 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.916 -12.271 -0.692 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -0.125 -13.298 0.682 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -0.265 -14.365 -0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.249 -14.006 0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.133 -15.352 1.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.988 -15.958 -0.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.609 -15.871 -1.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.759 -14.621 -1.259 1.00 0.00 H new ATOM 858 N ALA A 60 -1.462 -9.460 -3.034 1.00 0.00 N ATOM 859 CA ALA A 60 -2.585 -8.613 -3.345 1.00 0.00 C ATOM 860 C ALA A 60 -3.783 -8.744 -2.410 1.00 0.00 C ATOM 861 O ALA A 60 -4.081 -9.787 -1.834 1.00 0.00 O ATOM 862 CB ALA A 60 -3.008 -8.883 -4.797 1.00 0.00 C ATOM 0 H ALA A 60 -1.392 -10.286 -3.628 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.245 -7.587 -3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.858 -8.250 -5.052 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.177 -8.660 -5.466 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.290 -9.930 -4.905 1.00 0.00 H new ATOM 868 N CYS A 61 -4.532 -7.640 -2.266 1.00 0.00 N ATOM 869 CA CYS A 61 -5.609 -7.423 -1.312 1.00 0.00 C ATOM 870 C CYS A 61 -6.924 -8.061 -1.718 1.00 0.00 C ATOM 871 O CYS A 61 -7.987 -7.440 -1.714 1.00 0.00 O ATOM 872 CB CYS A 61 -5.878 -5.904 -1.124 1.00 0.00 C ATOM 873 SG CYS A 61 -4.463 -4.953 -0.494 1.00 0.00 S ATOM 0 H CYS A 61 -4.383 -6.823 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 61 -5.265 -7.892 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.184 -5.482 -2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.716 -5.780 -0.438 1.00 0.00 H new ATOM 878 N HIS A 62 -6.888 -9.349 -2.070 1.00 0.00 N ATOM 879 CA HIS A 62 -8.063 -10.086 -2.496 1.00 0.00 C ATOM 880 C HIS A 62 -8.852 -10.662 -1.332 1.00 0.00 C ATOM 881 O HIS A 62 -8.807 -11.859 -1.051 1.00 0.00 O ATOM 882 CB HIS A 62 -7.722 -11.210 -3.495 1.00 0.00 C ATOM 883 CG HIS A 62 -7.186 -10.698 -4.805 1.00 0.00 C ATOM 884 ND1 HIS A 62 -7.346 -11.408 -5.961 1.00 0.00 N ATOM 885 CD2 HIS A 62 -6.519 -9.563 -5.124 1.00 0.00 C ATOM 886 CE1 HIS A 62 -6.802 -10.720 -6.952 1.00 0.00 C ATOM 887 NE2 HIS A 62 -6.288 -9.597 -6.473 1.00 0.00 N ATOM 0 H HIS A 62 -6.034 -9.906 -2.065 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.690 -9.351 -3.000 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -6.986 -11.876 -3.045 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.617 -11.803 -3.683 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -7.806 -12.314 -6.046 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -6.225 -8.779 -4.442 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -6.781 -11.026 -7.988 1.00 0.00 H new ATOM 896 N ASN A 63 -9.628 -9.814 -0.628 1.00 0.00 N ATOM 897 CA ASN A 63 -10.659 -10.232 0.297 1.00 0.00 C ATOM 898 C ASN A 63 -11.760 -10.985 -0.414 1.00 0.00 C ATOM 899 O ASN A 63 -11.987 -12.178 -0.251 1.00 0.00 O ATOM 900 CB ASN A 63 -11.239 -9.092 1.184 1.00 0.00 C ATOM 901 CG ASN A 63 -11.589 -7.804 0.447 1.00 0.00 C ATOM 902 OD1 ASN A 63 -12.725 -7.639 -0.011 1.00 0.00 O ATOM 903 ND2 ASN A 63 -10.636 -6.858 0.319 1.00 0.00 N ATOM 0 H ASN A 63 -9.540 -8.800 -0.700 1.00 0.00 H new ATOM 0 HA ASN A 63 -10.159 -10.906 0.992 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -12.136 -9.462 1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -10.515 -8.859 1.965 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -10.846 -5.984 -0.164 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -9.705 -7.016 0.705 1.00 0.00 H new ATOM 910 N SER A 64 -12.452 -10.252 -1.273 1.00 0.00 N ATOM 911 CA SER A 64 -13.616 -10.710 -1.988 1.00 0.00 C ATOM 912 C SER A 64 -13.192 -11.168 -3.357 1.00 0.00 C ATOM 913 O SER A 64 -13.115 -10.374 -4.294 1.00 0.00 O ATOM 914 CB SER A 64 -14.645 -9.565 -2.155 1.00 0.00 C ATOM 915 OG SER A 64 -15.054 -9.056 -0.885 1.00 0.00 O ATOM 0 H SER A 64 -12.203 -9.288 -1.494 1.00 0.00 H new ATOM 0 HA SER A 64 -14.075 -11.523 -1.425 1.00 0.00 H new ATOM 0 HB2 SER A 64 -14.208 -8.762 -2.749 1.00 0.00 H new ATOM 0 HB3 SER A 64 -15.515 -9.929 -2.702 1.00 0.00 H new ATOM 0 HG SER A 64 -14.314 -8.559 -0.478 1.00 0.00 H new ATOM 921 N GLU A 65 -12.875 -12.469 -3.525 1.00 0.00 N ATOM 922 CA GLU A 65 -12.485 -13.039 -4.812 1.00 0.00 C ATOM 923 C GLU A 65 -13.527 -12.806 -5.894 1.00 0.00 C ATOM 924 O GLU A 65 -13.236 -12.377 -7.007 1.00 0.00 O ATOM 925 CB GLU A 65 -12.155 -14.550 -4.714 1.00 0.00 C ATOM 926 CG GLU A 65 -11.349 -15.085 -5.925 1.00 0.00 C ATOM 927 CD GLU A 65 -9.911 -14.583 -5.933 1.00 0.00 C ATOM 928 OE1 GLU A 65 -9.431 -13.779 -6.710 1.00 0.00 O ATOM 929 OE2 GLU A 65 -9.179 -15.126 -4.913 1.00 0.00 O ATOM 0 H GLU A 65 -12.885 -13.148 -2.764 1.00 0.00 H new ATOM 0 HA GLU A 65 -11.576 -12.509 -5.098 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.588 -14.732 -3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -13.085 -15.112 -4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -11.350 -16.175 -5.906 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -11.842 -14.782 -6.849 1.00 0.00 H new ATOM 937 N ILE A 66 -14.789 -13.015 -5.510 1.00 0.00 N ATOM 938 CA ILE A 66 -15.966 -12.858 -6.320 1.00 0.00 C ATOM 939 C ILE A 66 -17.110 -12.654 -5.353 1.00 0.00 C ATOM 940 O ILE A 66 -16.979 -12.880 -4.152 1.00 0.00 O ATOM 941 CB ILE A 66 -16.312 -14.075 -7.193 1.00 0.00 C ATOM 942 CG1 ILE A 66 -16.327 -15.407 -6.404 1.00 0.00 C ATOM 943 CG2 ILE A 66 -15.340 -14.151 -8.386 1.00 0.00 C ATOM 944 CD1 ILE A 66 -16.953 -16.576 -7.173 1.00 0.00 C ATOM 0 H ILE A 66 -15.013 -13.317 -4.562 1.00 0.00 H new ATOM 0 HA ILE A 66 -15.790 -12.030 -7.007 1.00 0.00 H new ATOM 0 HB ILE A 66 -17.329 -13.933 -7.558 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -15.304 -15.669 -6.133 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -16.876 -15.261 -5.474 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -15.588 -15.015 -9.003 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -15.425 -13.243 -8.983 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -14.319 -14.249 -8.018 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -16.927 -17.474 -6.555 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -17.987 -16.336 -7.421 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -16.391 -16.751 -8.090 1.00 0.00 H new ATOM 956 N GLU A 67 -18.281 -12.239 -5.866 1.00 0.00 N ATOM 957 CA GLU A 67 -19.517 -12.203 -5.107 1.00 0.00 C ATOM 958 C GLU A 67 -20.323 -13.501 -5.352 1.00 0.00 C ATOM 959 O GLU A 67 -20.762 -14.122 -4.350 1.00 0.00 O ATOM 960 CB GLU A 67 -20.384 -10.955 -5.443 1.00 0.00 C ATOM 961 CG GLU A 67 -21.144 -10.933 -6.798 1.00 0.00 C ATOM 962 CD GLU A 67 -20.234 -11.013 -8.022 1.00 0.00 C ATOM 963 OE1 GLU A 67 -19.805 -10.060 -8.641 1.00 0.00 O ATOM 964 OE2 GLU A 67 -19.911 -12.309 -8.369 1.00 0.00 O ATOM 965 OXT GLU A 67 -20.514 -13.876 -6.544 1.00 0.00 O ATOM 0 H GLU A 67 -18.384 -11.919 -6.829 1.00 0.00 H new ATOM 0 HA GLU A 67 -19.251 -12.130 -4.052 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -21.119 -10.836 -4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -19.735 -10.080 -5.411 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -21.844 -11.768 -6.824 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -21.735 -10.019 -6.857 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 -0.358 -18.348 -0.977 1.00 0.00 CL HETATM 975 CL CL A 69 -1.475 -5.219 16.891 1.00 0.00 CL HETATM 976 CL CL A 70 -6.123 -5.920 7.187 1.00 0.00 CL HETATM 977 CL CL A 71 -7.216 -5.704 11.894 1.00 0.00 CL HETATM 978 CL CL A 72 -0.895 6.811 11.061 1.00 0.00 CL HETATM 979 CL CL A 73 17.322 -1.191 1.431 1.00 0.00 CL HETATM 980 CL CL A 74 -6.722 -5.797 -9.864 1.00 0.00 CL HETATM 981 CL CL A 75 3.459 8.384 -6.481 1.00 0.00 CL HETATM 982 CL CL A 76 6.901 4.859 8.354 1.00 0.00 CL HETATM 983 CL CL A 77 3.720 15.258 4.079 1.00 0.00 CL HETATM 984 CL CL A 78 0.219 -13.114 10.670 1.00 0.00 CL