USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 462 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 46 GLN : amide:sc= 0.262 K(o=1.2,f=-9.1!) USER MOD Set 1.2: A 76 LYS NZ :NH3+ 163:sc= 0.963 (180deg=-0.944) USER MOD Set 2.1: A 24 THR OG1 : rot -111:sc= 0.567 USER MOD Set 2.2: A 33 THR OG1 : rot 150:sc= 0.52 USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 0.1 (180deg=-0.322) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0461 K(o=-0.046,f=-1.2) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0382 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= -0.114 USER MOD Single : A 53 GLN : amide:sc= -1.42! C(o=-1.4!,f=-12!) USER MOD Single : A 56 LYS NZ :NH3+ -124:sc= 1.24 (180deg=0.548) USER MOD Single : A 57 THR OG1 : rot -144:sc= -2.24! USER MOD Single : A 59 GLN : amide:sc= 1.21 K(o=1.2,f=-0.62) USER MOD Single : A 60 GLN : amide:sc= 0.964 K(o=0.96,f=-0.091) USER MOD Single : A 69 THR OG1 : rot 68:sc= 0.91 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 180:sc= -5.01! USER MOD Single : A 84 ASN : amide:sc= 0.345! C(o=0.35!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.088 0.254 -5.870 1.00 0.00 N ATOM 29 CA LEU A 20 -10.426 -0.904 -5.292 1.00 0.00 C ATOM 30 C LEU A 20 -10.270 -0.699 -3.795 1.00 0.00 C ATOM 31 O LEU A 20 -10.063 0.422 -3.349 1.00 0.00 O ATOM 32 CB LEU A 20 -9.056 -1.112 -5.945 1.00 0.00 C ATOM 33 CG LEU A 20 -8.337 -2.407 -5.561 1.00 0.00 C ATOM 34 CD1 LEU A 20 -9.139 -3.616 -6.017 1.00 0.00 C ATOM 35 CD2 LEU A 20 -6.939 -2.437 -6.159 1.00 0.00 C ATOM 0 HA LEU A 20 -11.031 -1.793 -5.472 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.182 -1.093 -7.028 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.416 -0.269 -5.684 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.247 -2.443 -4.475 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.613 -4.528 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.120 -3.602 -5.543 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.259 -3.586 -7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.442 -3.365 -5.876 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.007 -2.378 -7.245 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.365 -1.589 -5.785 1.00 0.00 H new ATOM 47 N LYS A 21 -10.393 -1.761 -3.018 1.00 0.00 N ATOM 48 CA LYS A 21 -10.285 -1.631 -1.578 1.00 0.00 C ATOM 49 C LYS A 21 -8.923 -2.097 -1.089 1.00 0.00 C ATOM 50 O LYS A 21 -8.589 -3.272 -1.190 1.00 0.00 O ATOM 51 CB LYS A 21 -11.391 -2.439 -0.914 1.00 0.00 C ATOM 52 CG LYS A 21 -12.770 -2.060 -1.417 1.00 0.00 C ATOM 53 CD LYS A 21 -13.846 -2.962 -0.852 1.00 0.00 C ATOM 54 CE LYS A 21 -13.709 -4.392 -1.346 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.695 -4.477 -2.833 1.00 0.00 N ATOM 0 H LYS A 21 -10.565 -2.708 -3.354 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.393 -0.580 -1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.221 -3.500 -1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.348 -2.290 0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.984 -1.026 -1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.786 -2.114 -2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.795 -2.948 0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.826 -2.575 -1.130 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.790 -4.824 -0.951 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.534 -4.989 -0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.703 -5.476 -3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.535 -3.998 -3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.837 -4.016 -3.199 1.00 0.00 H new ATOM 69 N CYS A 22 -8.141 -1.173 -0.563 1.00 0.00 N ATOM 70 CA CYS A 22 -6.840 -1.531 -0.028 1.00 0.00 C ATOM 71 C CYS A 22 -6.840 -1.320 1.484 1.00 0.00 C ATOM 72 O CYS A 22 -7.814 -0.814 2.047 1.00 0.00 O ATOM 73 CB CYS A 22 -5.733 -0.685 -0.677 1.00 0.00 C ATOM 74 SG CYS A 22 -5.819 -0.570 -2.500 1.00 0.00 S ATOM 0 H CYS A 22 -8.378 -0.183 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.643 -2.579 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.775 0.322 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.766 -1.104 -0.399 1.00 0.00 H new ATOM 79 N PHE A 23 -5.768 -1.728 2.146 1.00 0.00 N ATOM 80 CA PHE A 23 -5.607 -1.451 3.565 1.00 0.00 C ATOM 81 C PHE A 23 -5.048 -0.053 3.768 1.00 0.00 C ATOM 82 O PHE A 23 -4.127 0.357 3.064 1.00 0.00 O ATOM 83 CB PHE A 23 -4.666 -2.461 4.224 1.00 0.00 C ATOM 84 CG PHE A 23 -5.282 -3.799 4.508 1.00 0.00 C ATOM 85 CD1 PHE A 23 -6.180 -3.950 5.551 1.00 0.00 C ATOM 86 CD2 PHE A 23 -4.949 -4.907 3.749 1.00 0.00 C ATOM 87 CE1 PHE A 23 -6.739 -5.180 5.829 1.00 0.00 C ATOM 88 CE2 PHE A 23 -5.502 -6.142 4.023 1.00 0.00 C ATOM 89 CZ PHE A 23 -6.400 -6.279 5.065 1.00 0.00 C ATOM 0 H PHE A 23 -4.999 -2.250 1.725 1.00 0.00 H new ATOM 0 HA PHE A 23 -6.591 -1.529 4.028 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.800 -2.605 3.578 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.300 -2.039 5.160 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.446 -3.094 6.154 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.249 -4.805 2.933 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.441 -5.283 6.643 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.233 -7.000 3.424 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.835 -7.243 5.281 1.00 0.00 H new ATOM 99 N THR A 24 -5.607 0.673 4.716 1.00 0.00 N ATOM 100 CA THR A 24 -5.063 1.968 5.087 1.00 0.00 C ATOM 101 C THR A 24 -4.573 1.937 6.529 1.00 0.00 C ATOM 102 O THR A 24 -5.288 1.479 7.420 1.00 0.00 O ATOM 103 CB THR A 24 -6.106 3.087 4.914 1.00 0.00 C ATOM 104 OG1 THR A 24 -7.392 2.630 5.364 1.00 0.00 O ATOM 105 CG2 THR A 24 -6.189 3.532 3.462 1.00 0.00 C ATOM 0 H THR A 24 -6.434 0.392 5.242 1.00 0.00 H new ATOM 0 HA THR A 24 -4.225 2.180 4.423 1.00 0.00 H new ATOM 0 HB THR A 24 -5.797 3.942 5.515 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.991 2.529 4.595 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.933 4.323 3.366 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.217 3.906 3.140 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.477 2.686 2.838 1.00 0.00 H new ATOM 113 N ARG A 25 -3.350 2.401 6.751 1.00 0.00 N ATOM 114 CA ARG A 25 -2.755 2.350 8.077 1.00 0.00 C ATOM 115 C ARG A 25 -2.929 3.687 8.794 1.00 0.00 C ATOM 116 O ARG A 25 -2.324 4.687 8.410 1.00 0.00 O ATOM 117 CB ARG A 25 -1.265 2.010 7.967 1.00 0.00 C ATOM 118 CG ARG A 25 -0.643 1.502 9.260 1.00 0.00 C ATOM 119 CD ARG A 25 -1.179 0.126 9.622 1.00 0.00 C ATOM 120 NE ARG A 25 -0.510 -0.449 10.789 1.00 0.00 N ATOM 121 CZ ARG A 25 -0.237 -1.744 10.920 1.00 0.00 C ATOM 122 NH1 ARG A 25 -0.567 -2.588 9.950 1.00 0.00 N ATOM 123 NH2 ARG A 25 0.353 -2.196 12.019 1.00 0.00 N ATOM 0 H ARG A 25 -2.755 2.814 6.033 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.260 1.576 8.655 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.133 1.255 7.192 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.724 2.899 7.642 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.441 1.457 9.153 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.854 2.202 10.068 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.249 0.197 9.819 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.056 -0.543 8.771 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.237 0.179 11.545 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.028 -2.243 9.108 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.359 -3.582 10.046 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.599 -1.549 12.768 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.560 -3.190 12.115 1.00 0.00 H new ATOM 182 N ARG A 30 -4.887 -1.299 10.622 1.00 0.00 N ATOM 183 CA ARG A 30 -5.042 -1.498 9.197 1.00 0.00 C ATOM 184 C ARG A 30 -6.499 -1.784 8.874 1.00 0.00 C ATOM 185 O ARG A 30 -7.038 -2.838 9.214 1.00 0.00 O ATOM 186 CB ARG A 30 -4.127 -2.624 8.704 1.00 0.00 C ATOM 187 CG ARG A 30 -4.242 -3.922 9.488 1.00 0.00 C ATOM 188 CD ARG A 30 -3.164 -4.909 9.075 1.00 0.00 C ATOM 189 NE ARG A 30 -3.324 -6.207 9.731 1.00 0.00 N ATOM 190 CZ ARG A 30 -2.377 -7.148 9.763 1.00 0.00 C ATOM 191 NH1 ARG A 30 -1.168 -6.906 9.271 1.00 0.00 N ATOM 192 NH2 ARG A 30 -2.633 -8.328 10.317 1.00 0.00 N ATOM 0 HA ARG A 30 -4.747 -0.588 8.675 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.353 -2.826 7.657 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.094 -2.280 8.746 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.160 -3.714 10.555 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.225 -4.363 9.324 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.192 -5.044 7.994 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.184 -4.498 9.320 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.212 -6.405 10.192 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.956 -5.995 8.864 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.451 -7.631 9.300 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.552 -8.515 10.717 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.910 -9.047 10.342 1.00 0.00 H new ATOM 206 N THR A 31 -7.122 -0.842 8.196 1.00 0.00 N ATOM 207 CA THR A 31 -8.542 -0.940 7.942 1.00 0.00 C ATOM 208 C THR A 31 -8.817 -1.133 6.456 1.00 0.00 C ATOM 209 O THR A 31 -8.077 -0.628 5.607 1.00 0.00 O ATOM 210 CB THR A 31 -9.258 0.331 8.433 1.00 0.00 C ATOM 211 OG1 THR A 31 -8.390 1.074 9.305 1.00 0.00 O ATOM 212 CG2 THR A 31 -10.544 -0.018 9.168 1.00 0.00 C ATOM 0 H THR A 31 -6.673 -0.009 7.815 1.00 0.00 H new ATOM 0 HA THR A 31 -8.922 -1.806 8.485 1.00 0.00 H new ATOM 0 HB THR A 31 -9.511 0.938 7.564 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.850 1.883 9.613 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.031 0.897 9.505 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.212 -0.558 8.497 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.312 -0.644 10.030 1.00 0.00 H new ATOM 220 N VAL A 32 -9.870 -1.879 6.145 1.00 0.00 N ATOM 221 CA VAL A 32 -10.279 -2.060 4.761 1.00 0.00 C ATOM 222 C VAL A 32 -11.088 -0.860 4.296 1.00 0.00 C ATOM 223 O VAL A 32 -12.225 -0.662 4.729 1.00 0.00 O ATOM 224 CB VAL A 32 -11.123 -3.340 4.570 1.00 0.00 C ATOM 225 CG1 VAL A 32 -11.624 -3.452 3.137 1.00 0.00 C ATOM 226 CG2 VAL A 32 -10.323 -4.574 4.948 1.00 0.00 C ATOM 0 H VAL A 32 -10.451 -2.365 6.828 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.371 -2.157 4.166 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.987 -3.273 5.231 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.215 -4.361 3.028 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.242 -2.586 2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.774 -3.489 2.456 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.937 -5.463 4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.437 -4.640 4.317 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.020 -4.505 5.993 1.00 0.00 H new ATOM 236 N THR A 33 -10.497 -0.049 3.442 1.00 0.00 N ATOM 237 CA THR A 33 -11.199 1.085 2.881 1.00 0.00 C ATOM 238 C THR A 33 -11.274 0.962 1.369 1.00 0.00 C ATOM 239 O THR A 33 -10.394 0.376 0.739 1.00 0.00 O ATOM 240 CB THR A 33 -10.525 2.416 3.258 1.00 0.00 C ATOM 241 OG1 THR A 33 -9.123 2.351 2.979 1.00 0.00 O ATOM 242 CG2 THR A 33 -10.738 2.738 4.728 1.00 0.00 C ATOM 0 H THR A 33 -9.534 -0.155 3.122 1.00 0.00 H new ATOM 0 HA THR A 33 -12.206 1.085 3.299 1.00 0.00 H new ATOM 0 HB THR A 33 -10.980 3.207 2.661 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.793 3.245 2.753 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.251 3.684 4.968 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.806 2.817 4.932 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.310 1.944 5.340 1.00 0.00 H new ATOM 250 N THR A 34 -12.341 1.479 0.793 1.00 0.00 N ATOM 251 CA THR A 34 -12.472 1.453 -0.646 1.00 0.00 C ATOM 252 C THR A 34 -11.895 2.732 -1.242 1.00 0.00 C ATOM 253 O THR A 34 -12.383 3.835 -0.989 1.00 0.00 O ATOM 254 CB THR A 34 -13.944 1.244 -1.076 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.088 1.390 -2.494 1.00 0.00 O ATOM 256 CG2 THR A 34 -14.873 2.204 -0.353 1.00 0.00 C ATOM 0 H THR A 34 -13.117 1.915 1.291 1.00 0.00 H new ATOM 0 HA THR A 34 -11.906 0.605 -1.030 1.00 0.00 H new ATOM 0 HB THR A 34 -14.224 0.227 -0.800 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.026 1.252 -2.743 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.899 2.031 -0.678 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.800 2.041 0.722 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.587 3.230 -0.584 1.00 0.00 H new ATOM 264 N CYS A 35 -10.839 2.570 -2.014 1.00 0.00 N ATOM 265 CA CYS A 35 -10.133 3.690 -2.599 1.00 0.00 C ATOM 266 C CYS A 35 -10.776 4.045 -3.935 1.00 0.00 C ATOM 267 O CYS A 35 -11.485 3.225 -4.512 1.00 0.00 O ATOM 268 CB CYS A 35 -8.659 3.314 -2.759 1.00 0.00 C ATOM 269 SG CYS A 35 -8.134 1.997 -1.606 1.00 0.00 S ATOM 0 H CYS A 35 -10.447 1.659 -2.253 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.193 4.568 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.482 2.986 -3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.044 4.199 -2.597 1.00 0.00 H new ATOM 274 N ALA A 36 -10.538 5.257 -4.418 1.00 0.00 N ATOM 275 CA ALA A 36 -11.288 5.750 -5.569 1.00 0.00 C ATOM 276 C ALA A 36 -10.830 5.110 -6.882 1.00 0.00 C ATOM 277 O ALA A 36 -9.927 4.273 -6.901 1.00 0.00 O ATOM 278 CB ALA A 36 -11.196 7.266 -5.640 1.00 0.00 C ATOM 0 H ALA A 36 -9.847 5.906 -4.042 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.330 5.462 -5.431 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.759 7.625 -6.502 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.611 7.699 -4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.152 7.563 -5.739 1.00 0.00 H new ATOM 284 N GLU A 37 -11.466 5.532 -7.972 1.00 0.00 N ATOM 285 CA GLU A 37 -11.276 4.934 -9.289 1.00 0.00 C ATOM 286 C GLU A 37 -9.847 5.108 -9.807 1.00 0.00 C ATOM 287 O GLU A 37 -9.299 4.216 -10.455 1.00 0.00 O ATOM 288 CB GLU A 37 -12.249 5.578 -10.277 1.00 0.00 C ATOM 289 CG GLU A 37 -13.717 5.401 -9.915 1.00 0.00 C ATOM 290 CD GLU A 37 -14.177 3.963 -10.024 1.00 0.00 C ATOM 291 OE1 GLU A 37 -13.967 3.348 -11.087 1.00 0.00 O ATOM 292 OE2 GLU A 37 -14.767 3.437 -9.057 1.00 0.00 O ATOM 0 H GLU A 37 -12.132 6.304 -7.965 1.00 0.00 H new ATOM 0 HA GLU A 37 -11.465 3.865 -9.196 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -12.029 6.644 -10.344 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -12.077 5.155 -11.267 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -13.881 5.754 -8.897 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -14.326 6.024 -10.570 1.00 0.00 H new ATOM 299 N GLU A 38 -9.254 6.259 -9.525 1.00 0.00 N ATOM 300 CA GLU A 38 -7.945 6.575 -10.081 1.00 0.00 C ATOM 301 C GLU A 38 -6.836 5.812 -9.356 1.00 0.00 C ATOM 302 O GLU A 38 -5.774 5.543 -9.925 1.00 0.00 O ATOM 303 CB GLU A 38 -7.693 8.080 -10.035 1.00 0.00 C ATOM 304 CG GLU A 38 -7.320 8.575 -8.668 1.00 0.00 C ATOM 305 CD GLU A 38 -8.458 8.493 -7.673 1.00 0.00 C ATOM 306 OE1 GLU A 38 -9.278 9.425 -7.621 1.00 0.00 O ATOM 307 OE2 GLU A 38 -8.537 7.475 -6.953 1.00 0.00 O ATOM 0 H GLU A 38 -9.651 6.981 -8.923 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.935 6.257 -11.124 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.896 8.330 -10.735 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.588 8.602 -10.372 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.477 7.993 -8.295 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.985 9.609 -8.742 1.00 0.00 H new ATOM 314 N GLN A 39 -7.088 5.453 -8.109 1.00 0.00 N ATOM 315 CA GLN A 39 -6.097 4.730 -7.333 1.00 0.00 C ATOM 316 C GLN A 39 -6.396 3.236 -7.350 1.00 0.00 C ATOM 317 O GLN A 39 -6.980 2.690 -6.417 1.00 0.00 O ATOM 318 CB GLN A 39 -6.043 5.270 -5.904 1.00 0.00 C ATOM 319 CG GLN A 39 -5.796 6.767 -5.862 1.00 0.00 C ATOM 320 CD GLN A 39 -5.626 7.315 -4.468 1.00 0.00 C ATOM 321 OE1 GLN A 39 -4.514 7.391 -3.955 1.00 0.00 O ATOM 322 NE2 GLN A 39 -6.725 7.717 -3.856 1.00 0.00 N ATOM 0 H GLN A 39 -7.960 5.648 -7.617 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.117 4.880 -7.785 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.981 5.045 -5.397 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.253 4.758 -5.354 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.903 6.995 -6.444 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.630 7.277 -6.344 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.628 7.634 -4.323 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.671 8.111 -2.917 1.00 0.00 H new ATOM 331 N THR A 40 -5.994 2.591 -8.436 1.00 0.00 N ATOM 332 CA THR A 40 -6.278 1.179 -8.628 1.00 0.00 C ATOM 333 C THR A 40 -5.107 0.294 -8.203 1.00 0.00 C ATOM 334 O THR A 40 -4.986 -0.855 -8.640 1.00 0.00 O ATOM 335 CB THR A 40 -6.632 0.904 -10.099 1.00 0.00 C ATOM 336 OG1 THR A 40 -5.906 1.805 -10.950 1.00 0.00 O ATOM 337 CG2 THR A 40 -8.127 1.062 -10.336 1.00 0.00 C ATOM 0 H THR A 40 -5.470 3.024 -9.197 1.00 0.00 H new ATOM 0 HA THR A 40 -7.128 0.930 -7.993 1.00 0.00 H new ATOM 0 HB THR A 40 -6.354 -0.123 -10.334 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.133 1.625 -11.886 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.352 0.862 -11.384 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.672 0.358 -9.707 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.429 2.079 -10.087 1.00 0.00 H new ATOM 345 N ARG A 41 -4.240 0.833 -7.357 1.00 0.00 N ATOM 346 CA ARG A 41 -3.209 0.008 -6.751 1.00 0.00 C ATOM 347 C ARG A 41 -3.247 0.157 -5.247 1.00 0.00 C ATOM 348 O ARG A 41 -4.028 0.934 -4.699 1.00 0.00 O ATOM 349 CB ARG A 41 -1.793 0.332 -7.238 1.00 0.00 C ATOM 350 CG ARG A 41 -1.580 0.203 -8.726 1.00 0.00 C ATOM 351 CD ARG A 41 -1.764 -1.226 -9.195 1.00 0.00 C ATOM 352 NE ARG A 41 -1.153 -1.451 -10.506 1.00 0.00 N ATOM 353 CZ ARG A 41 0.014 -2.074 -10.689 1.00 0.00 C ATOM 354 NH1 ARG A 41 0.723 -2.485 -9.641 1.00 0.00 N ATOM 355 NH2 ARG A 41 0.475 -2.275 -11.920 1.00 0.00 N ATOM 0 H ARG A 41 -4.229 1.815 -7.081 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.430 -1.015 -7.054 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.548 1.351 -6.939 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.091 -0.328 -6.728 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.280 0.852 -9.252 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.577 0.544 -8.981 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.323 -1.907 -8.467 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.828 -1.458 -9.245 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.649 -1.111 -11.330 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.375 -2.324 -8.696 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.614 -2.961 -9.783 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.063 -1.953 -12.725 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.366 -2.751 -12.059 1.00 0.00 H new ATOM 369 N CYS A 42 -2.354 -0.557 -4.606 1.00 0.00 N ATOM 370 CA CYS A 42 -2.366 -0.614 -3.146 1.00 0.00 C ATOM 371 C CYS A 42 -0.938 -0.564 -2.623 1.00 0.00 C ATOM 372 O CYS A 42 -0.083 -1.310 -3.086 1.00 0.00 O ATOM 373 CB CYS A 42 -3.047 -1.895 -2.642 1.00 0.00 C ATOM 374 SG CYS A 42 -4.765 -2.162 -3.205 1.00 0.00 S ATOM 0 H CYS A 42 -1.617 -1.102 -5.054 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.931 0.242 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.446 -2.749 -2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.040 -1.882 -1.552 1.00 0.00 H new ATOM 379 N LEU A 43 -0.695 0.291 -1.646 1.00 0.00 N ATOM 380 CA LEU A 43 0.656 0.563 -1.174 1.00 0.00 C ATOM 381 C LEU A 43 0.926 -0.141 0.157 1.00 0.00 C ATOM 382 O LEU A 43 0.122 -0.055 1.089 1.00 0.00 O ATOM 383 CB LEU A 43 0.808 2.079 -1.036 1.00 0.00 C ATOM 384 CG LEU A 43 2.232 2.644 -0.996 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.706 2.798 0.431 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.196 1.771 -1.791 1.00 0.00 C ATOM 0 H LEU A 43 -1.422 0.815 -1.158 1.00 0.00 H new ATOM 0 HA LEU A 43 1.386 0.178 -1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.283 2.547 -1.869 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.298 2.387 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 43 2.212 3.629 -1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.719 3.200 0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.042 3.479 0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.699 1.826 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.198 2.198 -1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.210 0.766 -1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.871 1.723 -2.830 1.00 0.00 H new ATOM 398 N PHE A 44 2.053 -0.843 0.223 1.00 0.00 N ATOM 399 CA PHE A 44 2.456 -1.564 1.431 1.00 0.00 C ATOM 400 C PHE A 44 3.978 -1.563 1.567 1.00 0.00 C ATOM 401 O PHE A 44 4.671 -2.283 0.857 1.00 0.00 O ATOM 402 CB PHE A 44 1.890 -2.996 1.393 1.00 0.00 C ATOM 403 CG PHE A 44 2.534 -4.009 2.308 1.00 0.00 C ATOM 404 CD1 PHE A 44 3.044 -3.665 3.554 1.00 0.00 C ATOM 405 CD2 PHE A 44 2.610 -5.329 1.904 1.00 0.00 C ATOM 406 CE1 PHE A 44 3.616 -4.625 4.370 1.00 0.00 C ATOM 407 CE2 PHE A 44 3.179 -6.288 2.712 1.00 0.00 C ATOM 408 CZ PHE A 44 3.681 -5.940 3.944 1.00 0.00 C ATOM 0 H PHE A 44 2.710 -0.930 -0.552 1.00 0.00 H new ATOM 0 HA PHE A 44 2.049 -1.061 2.308 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.828 -2.948 1.634 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.968 -3.365 0.370 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.993 -2.639 3.888 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.217 -5.613 0.939 1.00 0.00 H new ATOM 0 HE1 PHE A 44 4.011 -4.349 5.337 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.231 -7.314 2.378 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.126 -6.692 4.579 1.00 0.00 H new ATOM 418 N VAL A 45 4.487 -0.733 2.468 1.00 0.00 N ATOM 419 CA VAL A 45 5.924 -0.668 2.708 1.00 0.00 C ATOM 420 C VAL A 45 6.272 -1.420 3.992 1.00 0.00 C ATOM 421 O VAL A 45 5.571 -1.288 4.998 1.00 0.00 O ATOM 422 CB VAL A 45 6.410 0.796 2.814 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.923 0.859 2.980 1.00 0.00 C ATOM 424 CG2 VAL A 45 5.966 1.602 1.598 1.00 0.00 C ATOM 0 H VAL A 45 3.931 -0.099 3.042 1.00 0.00 H new ATOM 0 HA VAL A 45 6.428 -1.134 1.862 1.00 0.00 H new ATOM 0 HB VAL A 45 5.956 1.238 3.701 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.238 1.900 3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.212 0.329 3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.403 0.393 2.119 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.319 2.629 1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.384 1.157 0.695 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.878 1.597 1.535 1.00 0.00 H new ATOM 434 N GLN A 46 7.341 -2.214 3.949 1.00 0.00 N ATOM 435 CA GLN A 46 7.752 -3.001 5.107 1.00 0.00 C ATOM 436 C GLN A 46 8.446 -2.123 6.138 1.00 0.00 C ATOM 437 O GLN A 46 9.240 -1.248 5.793 1.00 0.00 O ATOM 438 CB GLN A 46 8.730 -4.114 4.723 1.00 0.00 C ATOM 439 CG GLN A 46 8.395 -4.885 3.461 1.00 0.00 C ATOM 440 CD GLN A 46 7.038 -5.546 3.489 1.00 0.00 C ATOM 441 OE1 GLN A 46 6.365 -5.635 2.461 1.00 0.00 O ATOM 442 NE2 GLN A 46 6.646 -6.054 4.647 1.00 0.00 N ATOM 0 H GLN A 46 7.935 -2.328 3.128 1.00 0.00 H new ATOM 0 HA GLN A 46 6.841 -3.437 5.518 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.721 -3.675 4.605 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.790 -4.820 5.551 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.440 -4.206 2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.157 -5.648 3.300 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.237 -5.956 5.473 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.753 -6.543 4.713 1.00 0.00 H new ATOM 451 N LEU A 47 8.156 -2.379 7.401 1.00 0.00 N ATOM 452 CA LEU A 47 8.832 -1.691 8.497 1.00 0.00 C ATOM 453 C LEU A 47 9.288 -2.717 9.528 1.00 0.00 C ATOM 454 O LEU A 47 8.700 -3.790 9.633 1.00 0.00 O ATOM 455 CB LEU A 47 7.917 -0.653 9.173 1.00 0.00 C ATOM 456 CG LEU A 47 7.839 0.731 8.514 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.224 1.334 8.351 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.127 0.666 7.176 1.00 0.00 C ATOM 0 H LEU A 47 7.456 -3.059 7.698 1.00 0.00 H new ATOM 0 HA LEU A 47 9.689 -1.159 8.085 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.909 -1.066 9.218 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.253 -0.522 10.201 1.00 0.00 H new ATOM 0 HG LEU A 47 7.258 1.376 9.173 1.00 0.00 H new ATOM 0 HD11 LEU A 47 9.141 2.314 7.882 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.693 1.439 9.329 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.833 0.682 7.725 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.089 1.662 6.736 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.667 -0.005 6.509 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.113 0.294 7.321 1.00 0.00 H new ATOM 470 N PRO A 48 10.342 -2.408 10.300 1.00 0.00 N ATOM 471 CA PRO A 48 10.864 -3.308 11.336 1.00 0.00 C ATOM 472 C PRO A 48 9.979 -3.360 12.586 1.00 0.00 C ATOM 473 O PRO A 48 10.423 -3.790 13.649 1.00 0.00 O ATOM 474 CB PRO A 48 12.235 -2.704 11.688 1.00 0.00 C ATOM 475 CG PRO A 48 12.485 -1.643 10.670 1.00 0.00 C ATOM 476 CD PRO A 48 11.136 -1.181 10.211 1.00 0.00 C ATOM 0 HA PRO A 48 10.909 -4.336 10.977 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.232 -2.287 12.695 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.016 -3.464 11.661 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.054 -0.818 11.099 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.068 -2.033 9.836 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.738 -0.391 10.848 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.164 -0.787 9.195 1.00 0.00 H new ATOM 484 N TYR A 49 8.730 -2.925 12.449 1.00 0.00 N ATOM 485 CA TYR A 49 7.811 -2.920 13.582 1.00 0.00 C ATOM 486 C TYR A 49 6.365 -2.850 13.101 1.00 0.00 C ATOM 487 O TYR A 49 5.518 -3.628 13.532 1.00 0.00 O ATOM 488 CB TYR A 49 8.128 -1.762 14.550 1.00 0.00 C ATOM 489 CG TYR A 49 8.281 -0.399 13.896 1.00 0.00 C ATOM 490 CD1 TYR A 49 9.478 -0.020 13.301 1.00 0.00 C ATOM 491 CD2 TYR A 49 7.231 0.511 13.885 1.00 0.00 C ATOM 492 CE1 TYR A 49 9.625 1.222 12.713 1.00 0.00 C ATOM 493 CE2 TYR A 49 7.369 1.755 13.297 1.00 0.00 C ATOM 494 CZ TYR A 49 8.567 2.105 12.713 1.00 0.00 C ATOM 495 OH TYR A 49 8.709 3.342 12.127 1.00 0.00 O ATOM 0 H TYR A 49 8.335 -2.575 11.576 1.00 0.00 H new ATOM 0 HA TYR A 49 7.943 -3.854 14.128 1.00 0.00 H new ATOM 0 HB2 TYR A 49 7.334 -1.704 15.294 1.00 0.00 H new ATOM 0 HB3 TYR A 49 9.049 -1.997 15.084 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.309 -0.709 13.298 1.00 0.00 H new ATOM 0 HD2 TYR A 49 6.291 0.242 14.344 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.564 1.499 12.256 1.00 0.00 H new ATOM 0 HE2 TYR A 49 6.542 2.449 13.296 1.00 0.00 H new ATOM 0 HH TYR A 49 7.871 3.842 12.212 1.00 0.00 H new ATOM 505 N SER A 50 6.098 -1.925 12.191 1.00 0.00 N ATOM 506 CA SER A 50 4.763 -1.778 11.633 1.00 0.00 C ATOM 507 C SER A 50 4.812 -1.975 10.120 1.00 0.00 C ATOM 508 O SER A 50 5.692 -2.670 9.609 1.00 0.00 O ATOM 509 CB SER A 50 4.210 -0.392 11.973 1.00 0.00 C ATOM 510 OG SER A 50 4.251 -0.154 13.368 1.00 0.00 O ATOM 0 H SER A 50 6.786 -1.267 11.825 1.00 0.00 H new ATOM 0 HA SER A 50 4.105 -2.533 12.064 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.789 0.371 11.454 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.183 -0.310 11.617 1.00 0.00 H new ATOM 0 HG SER A 50 3.894 0.739 13.558 1.00 0.00 H new ATOM 516 N GLU A 51 3.874 -1.366 9.412 1.00 0.00 N ATOM 517 CA GLU A 51 3.839 -1.450 7.961 1.00 0.00 C ATOM 518 C GLU A 51 3.098 -0.243 7.393 1.00 0.00 C ATOM 519 O GLU A 51 2.157 0.260 8.009 1.00 0.00 O ATOM 520 CB GLU A 51 3.153 -2.754 7.530 1.00 0.00 C ATOM 521 CG GLU A 51 1.714 -2.852 8.008 1.00 0.00 C ATOM 522 CD GLU A 51 1.074 -4.201 7.748 1.00 0.00 C ATOM 523 OE1 GLU A 51 1.157 -4.694 6.609 1.00 0.00 O ATOM 524 OE2 GLU A 51 0.462 -4.766 8.690 1.00 0.00 O ATOM 0 H GLU A 51 3.125 -0.807 9.820 1.00 0.00 H new ATOM 0 HA GLU A 51 4.858 -1.449 7.574 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.175 -2.828 6.443 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.718 -3.601 7.919 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.681 -2.645 9.078 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.124 -2.079 7.515 1.00 0.00 H new ATOM 531 N ILE A 52 3.539 0.245 6.243 1.00 0.00 N ATOM 532 CA ILE A 52 2.842 1.347 5.595 1.00 0.00 C ATOM 533 C ILE A 52 1.779 0.803 4.662 1.00 0.00 C ATOM 534 O ILE A 52 2.061 -0.051 3.830 1.00 0.00 O ATOM 535 CB ILE A 52 3.796 2.258 4.794 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.858 2.847 5.719 1.00 0.00 C ATOM 537 CG2 ILE A 52 3.017 3.372 4.103 1.00 0.00 C ATOM 538 CD1 ILE A 52 5.876 3.720 5.013 1.00 0.00 C ATOM 0 H ILE A 52 4.362 -0.097 5.746 1.00 0.00 H new ATOM 0 HA ILE A 52 2.390 1.948 6.384 1.00 0.00 H new ATOM 0 HB ILE A 52 4.290 1.659 4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.365 3.435 6.493 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.380 2.032 6.221 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.706 4.004 3.543 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.288 2.936 3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.500 3.973 4.851 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.595 4.100 5.739 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.398 3.132 4.258 1.00 0.00 H new ATOM 0 HD13 ILE A 52 5.368 4.557 4.534 1.00 0.00 H new ATOM 550 N GLN A 53 0.564 1.306 4.803 1.00 0.00 N ATOM 551 CA GLN A 53 -0.534 0.821 3.995 1.00 0.00 C ATOM 552 C GLN A 53 -1.383 2.007 3.576 1.00 0.00 C ATOM 553 O GLN A 53 -1.742 2.844 4.406 1.00 0.00 O ATOM 554 CB GLN A 53 -1.363 -0.205 4.773 1.00 0.00 C ATOM 555 CG GLN A 53 -0.540 -1.379 5.286 1.00 0.00 C ATOM 556 CD GLN A 53 -1.353 -2.373 6.083 1.00 0.00 C ATOM 557 OE1 GLN A 53 -1.526 -2.223 7.293 1.00 0.00 O ATOM 558 NE2 GLN A 53 -1.832 -3.413 5.420 1.00 0.00 N ATOM 0 H GLN A 53 0.318 2.043 5.464 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.150 0.319 3.107 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.842 0.290 5.617 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.159 -0.581 4.130 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.081 -1.890 4.440 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.271 -1.001 5.908 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.666 -3.499 4.417 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.367 -4.129 5.912 1.00 0.00 H new ATOM 567 N GLU A 54 -1.693 2.071 2.295 1.00 0.00 N ATOM 568 CA GLU A 54 -2.292 3.257 1.710 1.00 0.00 C ATOM 569 C GLU A 54 -2.747 2.939 0.285 1.00 0.00 C ATOM 570 O GLU A 54 -2.214 2.022 -0.339 1.00 0.00 O ATOM 571 CB GLU A 54 -1.234 4.380 1.738 1.00 0.00 C ATOM 572 CG GLU A 54 -1.351 5.423 0.644 1.00 0.00 C ATOM 573 CD GLU A 54 -2.494 6.402 0.841 1.00 0.00 C ATOM 574 OE1 GLU A 54 -3.631 5.959 1.084 1.00 0.00 O ATOM 575 OE2 GLU A 54 -2.240 7.625 0.741 1.00 0.00 O ATOM 0 H GLU A 54 -1.539 1.309 1.634 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.169 3.582 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.292 4.884 2.703 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.246 3.924 1.675 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.416 5.980 0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.481 4.917 -0.313 1.00 0.00 H new ATOM 582 N CYS A 55 -3.741 3.652 -0.216 1.00 0.00 N ATOM 583 CA CYS A 55 -4.120 3.480 -1.610 1.00 0.00 C ATOM 584 C CYS A 55 -3.378 4.503 -2.451 1.00 0.00 C ATOM 585 O CYS A 55 -3.378 5.689 -2.140 1.00 0.00 O ATOM 586 CB CYS A 55 -5.630 3.635 -1.811 1.00 0.00 C ATOM 587 SG CYS A 55 -6.640 2.837 -0.532 1.00 0.00 S ATOM 0 H CYS A 55 -4.288 4.338 0.304 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.852 2.470 -1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.874 4.697 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.900 3.220 -2.782 1.00 0.00 H new ATOM 592 N LYS A 56 -2.720 4.041 -3.495 1.00 0.00 N ATOM 593 CA LYS A 56 -1.969 4.940 -4.352 1.00 0.00 C ATOM 594 C LYS A 56 -2.320 4.673 -5.804 1.00 0.00 C ATOM 595 O LYS A 56 -2.635 3.538 -6.166 1.00 0.00 O ATOM 596 CB LYS A 56 -0.459 4.761 -4.124 1.00 0.00 C ATOM 597 CG LYS A 56 0.042 5.301 -2.795 1.00 0.00 C ATOM 598 CD LYS A 56 -0.300 6.772 -2.627 1.00 0.00 C ATOM 599 CE LYS A 56 0.266 7.331 -1.333 1.00 0.00 C ATOM 600 NZ LYS A 56 -0.441 8.567 -0.908 1.00 0.00 N ATOM 0 H LYS A 56 -2.689 3.059 -3.770 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.232 5.969 -4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.218 3.700 -4.186 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.080 5.258 -4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.399 4.728 -1.979 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.122 5.168 -2.731 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.094 7.337 -3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.383 6.898 -2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.187 6.579 -0.548 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.327 7.546 -1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.247 9.338 -0.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.141 8.832 -1.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.924 8.397 -0.003 1.00 0.00 H new ATOM 614 N THR A 57 -2.296 5.713 -6.632 1.00 0.00 N ATOM 615 CA THR A 57 -2.513 5.521 -8.056 1.00 0.00 C ATOM 616 C THR A 57 -1.402 4.648 -8.606 1.00 0.00 C ATOM 617 O THR A 57 -0.309 4.622 -8.042 1.00 0.00 O ATOM 618 CB THR A 57 -2.557 6.850 -8.843 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.277 7.490 -8.819 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.598 7.798 -8.274 1.00 0.00 C ATOM 0 H THR A 57 -2.132 6.678 -6.346 1.00 0.00 H new ATOM 0 HA THR A 57 -3.486 5.046 -8.179 1.00 0.00 H new ATOM 0 HB THR A 57 -2.828 6.609 -9.871 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.398 8.461 -8.773 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.602 8.723 -8.851 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.582 7.332 -8.328 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.358 8.020 -7.234 1.00 0.00 H new ATOM 628 N VAL A 58 -1.678 3.935 -9.687 1.00 0.00 N ATOM 629 CA VAL A 58 -0.704 3.001 -10.246 1.00 0.00 C ATOM 630 C VAL A 58 0.667 3.675 -10.414 1.00 0.00 C ATOM 631 O VAL A 58 1.690 3.131 -10.002 1.00 0.00 O ATOM 632 CB VAL A 58 -1.155 2.477 -11.632 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.192 1.420 -12.152 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.577 1.934 -11.590 1.00 0.00 C ATOM 0 H VAL A 58 -2.562 3.982 -10.194 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.630 2.168 -9.546 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.143 3.322 -12.320 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.530 1.068 -13.126 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.804 1.851 -12.248 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.159 0.583 -11.455 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -2.859 1.575 -12.580 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.631 1.111 -10.877 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.260 2.726 -11.283 1.00 0.00 H new ATOM 644 N GLN A 59 0.664 4.871 -11.009 1.00 0.00 N ATOM 645 CA GLN A 59 1.902 5.612 -11.243 1.00 0.00 C ATOM 646 C GLN A 59 2.550 6.037 -9.938 1.00 0.00 C ATOM 647 O GLN A 59 3.699 5.699 -9.677 1.00 0.00 O ATOM 648 CB GLN A 59 1.640 6.866 -12.077 1.00 0.00 C ATOM 649 CG GLN A 59 2.810 7.842 -12.063 1.00 0.00 C ATOM 650 CD GLN A 59 2.499 9.145 -12.774 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.683 9.185 -13.696 1.00 0.00 O ATOM 652 NE2 GLN A 59 3.157 10.215 -12.361 1.00 0.00 N ATOM 0 H GLN A 59 -0.179 5.343 -11.335 1.00 0.00 H new ATOM 0 HA GLN A 59 2.572 4.940 -11.780 1.00 0.00 H new ATOM 0 HB2 GLN A 59 1.429 6.574 -13.106 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.750 7.368 -11.699 1.00 0.00 H new ATOM 0 HG2 GLN A 59 3.087 8.054 -11.030 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.673 7.373 -12.535 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.825 10.139 -11.594 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.997 11.117 -12.810 1.00 0.00 H new ATOM 661 N GLN A 60 1.794 6.759 -9.119 1.00 0.00 N ATOM 662 CA GLN A 60 2.311 7.308 -7.872 1.00 0.00 C ATOM 663 C GLN A 60 2.826 6.188 -6.993 1.00 0.00 C ATOM 664 O GLN A 60 3.804 6.341 -6.297 1.00 0.00 O ATOM 665 CB GLN A 60 1.201 8.081 -7.152 1.00 0.00 C ATOM 666 CG GLN A 60 1.602 9.464 -6.663 1.00 0.00 C ATOM 667 CD GLN A 60 2.621 9.423 -5.544 1.00 0.00 C ATOM 668 OE1 GLN A 60 2.258 9.351 -4.367 1.00 0.00 O ATOM 669 NE2 GLN A 60 3.892 9.483 -5.900 1.00 0.00 N ATOM 0 H GLN A 60 0.814 6.979 -9.298 1.00 0.00 H new ATOM 0 HA GLN A 60 3.134 7.989 -8.089 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.351 8.182 -7.827 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.863 7.493 -6.299 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.010 10.034 -7.498 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.714 9.993 -6.319 1.00 0.00 H new ATOM 0 HE21 GLN A 60 4.143 9.542 -6.887 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.622 9.471 -5.188 1.00 0.00 H new ATOM 678 N CYS A 61 2.174 5.048 -7.067 1.00 0.00 N ATOM 679 CA CYS A 61 2.553 3.896 -6.268 1.00 0.00 C ATOM 680 C CYS A 61 3.851 3.280 -6.793 1.00 0.00 C ATOM 681 O CYS A 61 4.646 2.743 -6.026 1.00 0.00 O ATOM 682 CB CYS A 61 1.425 2.874 -6.306 1.00 0.00 C ATOM 683 SG CYS A 61 1.382 1.731 -4.903 1.00 0.00 S ATOM 0 H CYS A 61 1.372 4.891 -7.677 1.00 0.00 H new ATOM 0 HA CYS A 61 2.725 4.211 -5.239 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.475 3.406 -6.352 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.511 2.294 -7.225 1.00 0.00 H new ATOM 688 N ALA A 62 4.058 3.338 -8.103 1.00 0.00 N ATOM 689 CA ALA A 62 5.328 2.905 -8.674 1.00 0.00 C ATOM 690 C ALA A 62 6.423 3.905 -8.311 1.00 0.00 C ATOM 691 O ALA A 62 7.566 3.533 -8.047 1.00 0.00 O ATOM 692 CB ALA A 62 5.216 2.753 -10.183 1.00 0.00 C ATOM 0 H ALA A 62 3.375 3.675 -8.781 1.00 0.00 H new ATOM 0 HA ALA A 62 5.588 1.931 -8.259 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.175 2.429 -10.588 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.453 2.011 -10.418 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.940 3.710 -10.626 1.00 0.00 H new ATOM 698 N GLU A 63 6.042 5.176 -8.293 1.00 0.00 N ATOM 699 CA GLU A 63 6.920 6.262 -7.880 1.00 0.00 C ATOM 700 C GLU A 63 7.381 6.057 -6.438 1.00 0.00 C ATOM 701 O GLU A 63 8.579 6.037 -6.144 1.00 0.00 O ATOM 702 CB GLU A 63 6.156 7.584 -8.009 1.00 0.00 C ATOM 703 CG GLU A 63 5.864 7.989 -9.443 1.00 0.00 C ATOM 704 CD GLU A 63 5.040 9.259 -9.531 1.00 0.00 C ATOM 705 OE1 GLU A 63 4.288 9.548 -8.577 1.00 0.00 O ATOM 706 OE2 GLU A 63 5.139 9.964 -10.555 1.00 0.00 O ATOM 0 H GLU A 63 5.109 5.484 -8.566 1.00 0.00 H new ATOM 0 HA GLU A 63 7.804 6.281 -8.517 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.214 7.503 -7.466 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.733 8.374 -7.529 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.804 8.132 -9.975 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.333 7.180 -9.945 1.00 0.00 H new ATOM 713 N VAL A 64 6.411 5.861 -5.558 1.00 0.00 N ATOM 714 CA VAL A 64 6.658 5.677 -4.165 1.00 0.00 C ATOM 715 C VAL A 64 7.317 4.329 -3.884 1.00 0.00 C ATOM 716 O VAL A 64 8.012 4.162 -2.884 1.00 0.00 O ATOM 717 CB VAL A 64 5.339 5.811 -3.410 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.663 7.138 -3.713 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.445 4.652 -3.720 1.00 0.00 C ATOM 0 H VAL A 64 5.423 5.827 -5.810 1.00 0.00 H new ATOM 0 HA VAL A 64 7.354 6.443 -3.823 1.00 0.00 H new ATOM 0 HB VAL A 64 5.550 5.798 -2.341 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.726 7.203 -3.160 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.318 7.957 -3.415 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.460 7.207 -4.782 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.507 4.760 -3.175 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.242 4.626 -4.791 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.934 3.725 -3.421 1.00 0.00 H new ATOM 729 N LEU A 65 7.069 3.349 -4.743 1.00 0.00 N ATOM 730 CA LEU A 65 7.732 2.068 -4.590 1.00 0.00 C ATOM 731 C LEU A 65 9.236 2.277 -4.662 1.00 0.00 C ATOM 732 O LEU A 65 9.977 1.840 -3.788 1.00 0.00 O ATOM 733 CB LEU A 65 7.310 1.099 -5.699 1.00 0.00 C ATOM 734 CG LEU A 65 7.317 -0.395 -5.337 1.00 0.00 C ATOM 735 CD1 LEU A 65 8.514 -0.783 -4.496 1.00 0.00 C ATOM 736 CD2 LEU A 65 6.016 -0.783 -4.654 1.00 0.00 C ATOM 0 H LEU A 65 6.429 3.416 -5.534 1.00 0.00 H new ATOM 0 HA LEU A 65 7.450 1.642 -3.627 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.305 1.368 -6.024 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.971 1.247 -6.553 1.00 0.00 H new ATOM 0 HG LEU A 65 7.402 -0.953 -6.270 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.469 -1.848 -4.269 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.430 -0.567 -5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.506 -0.213 -3.567 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.038 -1.844 -4.405 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.895 -0.198 -3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.180 -0.585 -5.325 1.00 0.00 H new ATOM 748 N GLU A 66 9.677 2.973 -5.694 1.00 0.00 N ATOM 749 CA GLU A 66 11.098 3.114 -5.932 1.00 0.00 C ATOM 750 C GLU A 66 11.746 4.070 -4.947 1.00 0.00 C ATOM 751 O GLU A 66 12.894 3.874 -4.552 1.00 0.00 O ATOM 752 CB GLU A 66 11.367 3.550 -7.374 1.00 0.00 C ATOM 753 CG GLU A 66 12.823 3.404 -7.788 1.00 0.00 C ATOM 754 CD GLU A 66 13.315 1.972 -7.682 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.708 1.558 -6.570 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.300 1.263 -8.707 1.00 0.00 O ATOM 0 H GLU A 66 9.078 3.444 -6.372 1.00 0.00 H new ATOM 0 HA GLU A 66 11.552 2.135 -5.778 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.745 2.959 -8.046 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.066 4.591 -7.493 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.942 3.751 -8.814 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.442 4.045 -7.161 1.00 0.00 H new ATOM 763 N GLU A 67 11.010 5.087 -4.529 1.00 0.00 N ATOM 764 CA GLU A 67 11.562 6.049 -3.604 1.00 0.00 C ATOM 765 C GLU A 67 11.973 5.352 -2.302 1.00 0.00 C ATOM 766 O GLU A 67 13.052 5.599 -1.775 1.00 0.00 O ATOM 767 CB GLU A 67 10.551 7.152 -3.343 1.00 0.00 C ATOM 768 CG GLU A 67 9.360 6.637 -2.634 1.00 0.00 C ATOM 769 CD GLU A 67 8.365 7.724 -2.271 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.770 8.317 -3.194 1.00 0.00 O ATOM 771 OE2 GLU A 67 8.182 7.979 -1.064 1.00 0.00 O ATOM 0 H GLU A 67 10.046 5.262 -4.812 1.00 0.00 H new ATOM 0 HA GLU A 67 12.454 6.500 -4.039 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.016 7.941 -2.751 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.247 7.600 -4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.865 5.895 -3.260 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.678 6.126 -1.725 1.00 0.00 H new ATOM 778 N VAL A 68 11.114 4.454 -1.814 1.00 0.00 N ATOM 779 CA VAL A 68 11.391 3.725 -0.581 1.00 0.00 C ATOM 780 C VAL A 68 12.350 2.560 -0.816 1.00 0.00 C ATOM 781 O VAL A 68 13.194 2.259 0.028 1.00 0.00 O ATOM 782 CB VAL A 68 10.089 3.196 0.074 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.196 4.352 0.497 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.335 2.252 -0.864 1.00 0.00 C ATOM 0 H VAL A 68 10.225 4.217 -2.254 1.00 0.00 H new ATOM 0 HA VAL A 68 11.863 4.436 0.097 1.00 0.00 H new ATOM 0 HB VAL A 68 10.371 2.629 0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.287 3.961 0.955 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.725 4.976 1.217 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.935 4.949 -0.377 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.428 1.900 -0.373 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.070 2.783 -1.779 1.00 0.00 H new ATOM 0 HG23 VAL A 68 9.969 1.400 -1.109 1.00 0.00 H new ATOM 794 N THR A 69 12.223 1.917 -1.968 1.00 0.00 N ATOM 795 CA THR A 69 13.017 0.740 -2.283 1.00 0.00 C ATOM 796 C THR A 69 14.472 1.118 -2.553 1.00 0.00 C ATOM 797 O THR A 69 15.386 0.334 -2.291 1.00 0.00 O ATOM 798 CB THR A 69 12.386 -0.016 -3.471 1.00 0.00 C ATOM 799 OG1 THR A 69 11.075 -0.435 -3.092 1.00 0.00 O ATOM 800 CG2 THR A 69 13.185 -1.235 -3.895 1.00 0.00 C ATOM 0 H THR A 69 11.573 2.194 -2.704 1.00 0.00 H new ATOM 0 HA THR A 69 13.020 0.072 -1.422 1.00 0.00 H new ATOM 0 HB THR A 69 12.367 0.666 -4.321 1.00 0.00 H new ATOM 0 HG1 THR A 69 10.498 0.350 -2.988 1.00 0.00 H new ATOM 0 HG21 THR A 69 12.688 -1.722 -4.734 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.187 -0.927 -4.195 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.255 -1.933 -3.060 1.00 0.00 H new ATOM 808 N ALA A 70 14.686 2.344 -3.022 1.00 0.00 N ATOM 809 CA ALA A 70 16.044 2.848 -3.183 1.00 0.00 C ATOM 810 C ALA A 70 16.669 3.145 -1.821 1.00 0.00 C ATOM 811 O ALA A 70 17.890 3.161 -1.678 1.00 0.00 O ATOM 812 CB ALA A 70 16.051 4.094 -4.055 1.00 0.00 C ATOM 0 H ALA A 70 13.950 2.996 -3.293 1.00 0.00 H new ATOM 0 HA ALA A 70 16.640 2.080 -3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 70 17.073 4.456 -4.164 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.645 3.853 -5.037 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.440 4.867 -3.589 1.00 0.00 H new ATOM 818 N ILE A 71 15.819 3.380 -0.824 1.00 0.00 N ATOM 819 CA ILE A 71 16.282 3.614 0.541 1.00 0.00 C ATOM 820 C ILE A 71 16.650 2.290 1.200 1.00 0.00 C ATOM 821 O ILE A 71 17.559 2.217 2.025 1.00 0.00 O ATOM 822 CB ILE A 71 15.199 4.306 1.406 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.658 5.552 0.706 1.00 0.00 C ATOM 824 CG2 ILE A 71 15.760 4.671 2.775 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.556 6.254 1.473 1.00 0.00 C ATOM 0 H ILE A 71 14.806 3.413 -0.936 1.00 0.00 H new ATOM 0 HA ILE A 71 17.152 4.268 0.478 1.00 0.00 H new ATOM 0 HB ILE A 71 14.376 3.604 1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.478 6.252 0.545 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.281 5.270 -0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 71 14.985 5.156 3.368 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.094 3.767 3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.603 5.351 2.653 1.00 0.00 H new ATOM 0 HD11 ILE A 71 13.223 7.128 0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.718 5.571 1.612 1.00 0.00 H new ATOM 0 HD13 ILE A 71 13.933 6.568 2.446 1.00 0.00 H new ATOM 837 N GLY A 72 15.934 1.244 0.817 1.00 0.00 N ATOM 838 CA GLY A 72 16.145 -0.047 1.433 1.00 0.00 C ATOM 839 C GLY A 72 14.883 -0.571 2.084 1.00 0.00 C ATOM 840 O GLY A 72 14.890 -1.634 2.700 1.00 0.00 O ATOM 0 H GLY A 72 15.214 1.266 0.094 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.488 -0.757 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 72 16.934 0.031 2.181 1.00 0.00 H new ATOM 844 N TYR A 73 13.798 0.186 1.952 1.00 0.00 N ATOM 845 CA TYR A 73 12.519 -0.212 2.503 1.00 0.00 C ATOM 846 C TYR A 73 11.646 -0.858 1.434 1.00 0.00 C ATOM 847 O TYR A 73 11.145 -0.179 0.540 1.00 0.00 O ATOM 848 CB TYR A 73 11.802 0.996 3.097 1.00 0.00 C ATOM 849 CG TYR A 73 12.384 1.468 4.408 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.202 0.732 5.573 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.108 2.651 4.486 1.00 0.00 C ATOM 852 CE1 TYR A 73 12.726 1.160 6.777 1.00 0.00 C ATOM 853 CE2 TYR A 73 13.636 3.085 5.686 1.00 0.00 C ATOM 854 CZ TYR A 73 13.443 2.337 6.827 1.00 0.00 C ATOM 855 OH TYR A 73 13.966 2.769 8.026 1.00 0.00 O ATOM 0 H TYR A 73 13.786 1.082 1.465 1.00 0.00 H new ATOM 0 HA TYR A 73 12.701 -0.943 3.291 1.00 0.00 H new ATOM 0 HB2 TYR A 73 11.836 1.816 2.379 1.00 0.00 H new ATOM 0 HB3 TYR A 73 10.752 0.746 3.246 1.00 0.00 H new ATOM 0 HD1 TYR A 73 11.641 -0.190 5.536 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.260 3.241 3.594 1.00 0.00 H new ATOM 0 HE1 TYR A 73 12.575 0.577 7.673 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.198 4.006 5.730 1.00 0.00 H new ATOM 0 HH TYR A 73 14.444 3.614 7.889 1.00 0.00 H new ATOM 865 N PRO A 74 11.482 -2.187 1.502 1.00 0.00 N ATOM 866 CA PRO A 74 10.624 -2.938 0.580 1.00 0.00 C ATOM 867 C PRO A 74 9.199 -2.405 0.532 1.00 0.00 C ATOM 868 O PRO A 74 8.593 -2.150 1.572 1.00 0.00 O ATOM 869 CB PRO A 74 10.618 -4.338 1.187 1.00 0.00 C ATOM 870 CG PRO A 74 11.914 -4.436 1.896 1.00 0.00 C ATOM 871 CD PRO A 74 12.142 -3.074 2.477 1.00 0.00 C ATOM 0 HA PRO A 74 10.990 -2.881 -0.445 1.00 0.00 H new ATOM 0 HB2 PRO A 74 9.780 -4.471 1.871 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.527 -5.105 0.418 1.00 0.00 H new ATOM 0 HG2 PRO A 74 11.881 -5.197 2.676 1.00 0.00 H new ATOM 0 HG3 PRO A 74 12.717 -4.714 1.213 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.704 -2.980 3.471 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.204 -2.849 2.574 1.00 0.00 H new ATOM 879 N ALA A 75 8.667 -2.246 -0.666 1.00 0.00 N ATOM 880 CA ALA A 75 7.273 -1.862 -0.802 1.00 0.00 C ATOM 881 C ALA A 75 6.551 -2.774 -1.783 1.00 0.00 C ATOM 882 O ALA A 75 7.174 -3.416 -2.630 1.00 0.00 O ATOM 883 CB ALA A 75 7.146 -0.408 -1.223 1.00 0.00 C ATOM 0 H ALA A 75 9.168 -2.374 -1.545 1.00 0.00 H new ATOM 0 HA ALA A 75 6.800 -1.972 0.174 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.092 -0.147 -1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.612 0.230 -0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.643 -0.262 -2.182 1.00 0.00 H new ATOM 889 N LYS A 76 5.239 -2.841 -1.646 1.00 0.00 N ATOM 890 CA LYS A 76 4.417 -3.683 -2.497 1.00 0.00 C ATOM 891 C LYS A 76 3.278 -2.860 -3.079 1.00 0.00 C ATOM 892 O LYS A 76 2.743 -1.980 -2.403 1.00 0.00 O ATOM 893 CB LYS A 76 3.840 -4.849 -1.686 1.00 0.00 C ATOM 894 CG LYS A 76 4.842 -5.537 -0.794 1.00 0.00 C ATOM 895 CD LYS A 76 5.367 -6.797 -1.428 1.00 0.00 C ATOM 896 CE LYS A 76 6.224 -7.574 -0.455 1.00 0.00 C ATOM 897 NZ LYS A 76 5.620 -7.639 0.903 1.00 0.00 N ATOM 0 H LYS A 76 4.715 -2.316 -0.946 1.00 0.00 H new ATOM 0 HA LYS A 76 5.033 -4.080 -3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.018 -4.479 -1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.419 -5.582 -2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.671 -4.860 -0.585 1.00 0.00 H new ATOM 0 HG3 LYS A 76 4.377 -5.776 0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.534 -7.416 -1.760 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.951 -6.547 -2.314 1.00 0.00 H new ATOM 0 HE2 LYS A 76 6.373 -8.586 -0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 76 7.208 -7.110 -0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.073 -8.400 1.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 5.763 -6.731 1.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 4.601 -7.832 0.821 1.00 0.00 H new ATOM 911 N CYS A 77 2.919 -3.132 -4.326 1.00 0.00 N ATOM 912 CA CYS A 77 1.791 -2.454 -4.946 1.00 0.00 C ATOM 913 C CYS A 77 1.222 -3.299 -6.083 1.00 0.00 C ATOM 914 O CYS A 77 1.869 -3.492 -7.113 1.00 0.00 O ATOM 915 CB CYS A 77 2.197 -1.078 -5.466 1.00 0.00 C ATOM 916 SG CYS A 77 0.799 0.008 -5.780 1.00 0.00 S ATOM 0 H CYS A 77 3.389 -3.812 -4.924 1.00 0.00 H new ATOM 0 HA CYS A 77 1.021 -2.318 -4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.859 -0.605 -4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 77 2.767 -1.200 -6.387 1.00 0.00 H new ATOM 921 N CYS A 78 0.010 -3.798 -5.894 1.00 0.00 N ATOM 922 CA CYS A 78 -0.599 -4.715 -6.854 1.00 0.00 C ATOM 923 C CYS A 78 -2.106 -4.468 -6.969 1.00 0.00 C ATOM 924 O CYS A 78 -2.660 -3.669 -6.216 1.00 0.00 O ATOM 925 CB CYS A 78 -0.315 -6.153 -6.428 1.00 0.00 C ATOM 926 SG CYS A 78 -0.576 -6.445 -4.651 1.00 0.00 S ATOM 0 H CYS A 78 -0.574 -3.585 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 78 -0.164 -4.540 -7.838 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -0.956 -6.826 -6.997 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.715 -6.403 -6.682 1.00 0.00 H new ATOM 931 N CYS A 79 -2.760 -5.146 -7.914 1.00 0.00 N ATOM 932 CA CYS A 79 -4.182 -4.908 -8.152 1.00 0.00 C ATOM 933 C CYS A 79 -5.035 -6.076 -7.662 1.00 0.00 C ATOM 934 O CYS A 79 -5.085 -7.125 -8.303 1.00 0.00 O ATOM 935 CB CYS A 79 -4.460 -4.704 -9.642 1.00 0.00 C ATOM 936 SG CYS A 79 -3.485 -3.417 -10.435 1.00 0.00 S ATOM 0 H CYS A 79 -2.336 -5.852 -8.516 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.446 -4.008 -7.596 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -4.280 -5.645 -10.161 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -5.516 -4.467 -9.769 1.00 0.00 H new ATOM 0 HG CYS A 79 -3.808 -3.341 -11.692 1.00 0.00 H new ATOM 942 N GLU A 80 -5.685 -5.872 -6.525 1.00 0.00 N ATOM 943 CA GLU A 80 -6.655 -6.811 -5.963 1.00 0.00 C ATOM 944 C GLU A 80 -7.107 -6.232 -4.633 1.00 0.00 C ATOM 945 O GLU A 80 -6.425 -5.347 -4.101 1.00 0.00 O ATOM 946 CB GLU A 80 -6.049 -8.220 -5.787 1.00 0.00 C ATOM 947 CG GLU A 80 -5.579 -8.550 -4.381 1.00 0.00 C ATOM 948 CD GLU A 80 -6.416 -9.627 -3.722 1.00 0.00 C ATOM 949 OE1 GLU A 80 -7.644 -9.638 -3.938 1.00 0.00 O ATOM 950 OE2 GLU A 80 -5.839 -10.465 -2.990 1.00 0.00 O ATOM 0 H GLU A 80 -5.553 -5.036 -5.955 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.502 -6.934 -6.638 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -6.793 -8.958 -6.087 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.205 -8.323 -6.469 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -4.539 -8.875 -4.417 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -5.610 -7.647 -3.771 1.00 0.00 H new ATOM 957 N ASP A 81 -8.234 -6.681 -4.094 1.00 0.00 N ATOM 958 CA ASP A 81 -8.638 -6.097 -2.824 1.00 0.00 C ATOM 959 C ASP A 81 -7.676 -6.515 -1.750 1.00 0.00 C ATOM 960 O ASP A 81 -7.290 -7.679 -1.659 1.00 0.00 O ATOM 961 CB ASP A 81 -10.049 -6.475 -2.374 1.00 0.00 C ATOM 962 CG ASP A 81 -11.141 -5.809 -3.189 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.084 -4.571 -3.375 1.00 0.00 O ATOM 964 OD2 ASP A 81 -12.094 -6.501 -3.605 1.00 0.00 O ATOM 0 H ASP A 81 -8.847 -7.397 -4.483 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.633 -5.019 -2.983 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.166 -7.557 -2.440 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.172 -6.204 -1.325 1.00 0.00 H new ATOM 969 N LEU A 82 -7.287 -5.555 -0.942 1.00 0.00 N ATOM 970 CA LEU A 82 -6.440 -5.817 0.202 1.00 0.00 C ATOM 971 C LEU A 82 -5.083 -6.334 -0.272 1.00 0.00 C ATOM 972 O LEU A 82 -4.366 -6.974 0.486 1.00 0.00 O ATOM 973 CB LEU A 82 -7.093 -6.848 1.156 1.00 0.00 C ATOM 974 CG LEU A 82 -8.589 -6.652 1.502 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.008 -5.190 1.450 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.479 -7.526 0.635 1.00 0.00 C ATOM 0 H LEU A 82 -7.546 -4.575 -1.057 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.306 -4.885 0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -6.977 -7.837 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.529 -6.848 2.089 1.00 0.00 H new ATOM 0 HG LEU A 82 -8.720 -6.975 2.535 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.066 -5.105 1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.419 -4.617 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.840 -4.799 0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.523 -7.363 0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.331 -7.269 -0.414 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.223 -8.574 0.791 1.00 0.00 H new ATOM 988 N CYS A 83 -4.734 -6.032 -1.529 1.00 0.00 N ATOM 989 CA CYS A 83 -3.510 -6.570 -2.122 1.00 0.00 C ATOM 990 C CYS A 83 -2.277 -6.050 -1.397 1.00 0.00 C ATOM 991 O CYS A 83 -1.237 -6.711 -1.363 1.00 0.00 O ATOM 992 CB CYS A 83 -3.433 -6.221 -3.610 1.00 0.00 C ATOM 993 SG CYS A 83 -2.385 -7.355 -4.585 1.00 0.00 S ATOM 0 H CYS A 83 -5.276 -5.426 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.537 -7.655 -2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.440 -6.225 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.049 -5.206 -3.715 1.00 0.00 H new ATOM 998 N ASN A 84 -2.392 -4.865 -0.809 1.00 0.00 N ATOM 999 CA ASN A 84 -1.320 -4.367 0.039 1.00 0.00 C ATOM 1000 C ASN A 84 -1.408 -5.061 1.397 1.00 0.00 C ATOM 1001 O ASN A 84 -1.766 -4.471 2.419 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.370 -2.836 0.160 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.634 -2.291 0.797 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.716 -2.872 0.688 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -2.498 -1.151 1.456 1.00 0.00 N ATOM 0 H ASN A 84 -3.197 -4.245 -0.901 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.355 -4.600 -0.410 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.512 -2.503 0.745 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.265 -2.403 -0.835 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.308 -0.718 1.899 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.583 -0.705 1.521 1.00 0.00 H new