USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=16 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 57 THR OG1 : rot 124:sc= -1.66! USER MOD Set 1.2: A 60 GLN :FLIP amide:sc= -0.293 F(o=-4.5,f=-2) USER MOD Set 2.1: A 46 GLN : amide:sc= -1.65 K(o=-0.96,f=-13!) USER MOD Set 2.2: A 76 LYS NZ :NH3+ 164:sc= 0.686 (180deg=-1) USER MOD Set 3.1: A 24 THR OG1 : rot 104:sc= 0.61 USER MOD Set 3.2: A 33 THR OG1 : rot 46:sc= 0.537 USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= -0.201 (180deg=-0.689) 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= -1.21 K(o=-1.2,f=-3.8!) USER MOD Single : A 40 THR OG1 : rot -71:sc= 1.32 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -8:sc= 0.825 USER MOD Single : A 53 GLN : amide:sc= -1.95! C(o=-1.9!,f=-5.7!) USER MOD Single : A 56 LYS NZ :NH3+ 163:sc= 1.12 (180deg=0.821) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 69 THR OG1 : rot 68:sc= 0.894 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 85:sc= 0.346 USER MOD Single : A 84 ASN :FLIP amide:sc= -3.75 F(o=-9!,f=-3.8) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.103 0.816 -6.025 1.00 0.00 N ATOM 29 CA LEU A 20 -10.430 -0.335 -5.429 1.00 0.00 C ATOM 30 C LEU A 20 -10.317 -0.148 -3.919 1.00 0.00 C ATOM 31 O LEU A 20 -10.133 0.969 -3.442 1.00 0.00 O ATOM 32 CB LEU A 20 -9.036 -0.517 -6.039 1.00 0.00 C ATOM 33 CG LEU A 20 -8.296 -1.785 -5.603 1.00 0.00 C ATOM 34 CD1 LEU A 20 -9.017 -3.024 -6.109 1.00 0.00 C ATOM 35 CD2 LEU A 20 -6.861 -1.764 -6.101 1.00 0.00 C ATOM 0 HA LEU A 20 -11.020 -1.228 -5.636 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.130 -0.525 -7.125 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.427 0.348 -5.778 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.281 -1.816 -4.514 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.477 -3.915 -5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.028 -3.048 -5.703 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.064 -2.999 -7.198 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.352 -2.673 -5.781 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.854 -1.708 -7.190 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.346 -0.896 -5.690 1.00 0.00 H new ATOM 47 N LYS A 21 -10.445 -1.233 -3.169 1.00 0.00 N ATOM 48 CA LYS A 21 -10.406 -1.147 -1.719 1.00 0.00 C ATOM 49 C LYS A 21 -9.091 -1.690 -1.170 1.00 0.00 C ATOM 50 O LYS A 21 -8.818 -2.882 -1.266 1.00 0.00 O ATOM 51 CB LYS A 21 -11.585 -1.927 -1.145 1.00 0.00 C ATOM 52 CG LYS A 21 -12.910 -1.511 -1.761 1.00 0.00 C ATOM 53 CD LYS A 21 -14.052 -2.409 -1.329 1.00 0.00 C ATOM 54 CE LYS A 21 -13.921 -3.818 -1.888 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.822 -3.833 -3.375 1.00 0.00 N ATOM 0 H LYS A 21 -10.576 -2.175 -3.538 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.477 -0.100 -1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.428 -2.993 -1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.626 -1.777 -0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.133 -0.482 -1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.825 -1.532 -2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.084 -2.454 -0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.997 -1.976 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.037 -4.294 -1.463 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.782 -4.410 -1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.837 -4.816 -3.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.626 -3.314 -3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.933 -3.379 -3.668 1.00 0.00 H new ATOM 69 N CYS A 22 -8.280 -0.819 -0.590 1.00 0.00 N ATOM 70 CA CYS A 22 -7.017 -1.263 -0.015 1.00 0.00 C ATOM 71 C CYS A 22 -7.025 -1.024 1.494 1.00 0.00 C ATOM 72 O CYS A 22 -7.512 0.008 1.954 1.00 0.00 O ATOM 73 CB CYS A 22 -5.829 -0.523 -0.654 1.00 0.00 C ATOM 74 SG CYS A 22 -5.803 -0.539 -2.482 1.00 0.00 S ATOM 0 H CYS A 22 -8.467 0.180 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.904 -2.328 -0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.840 0.513 -0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.904 -0.968 -0.288 1.00 0.00 H new ATOM 79 N PHE A 23 -6.516 -1.993 2.257 1.00 0.00 N ATOM 80 CA PHE A 23 -6.388 -1.826 3.707 1.00 0.00 C ATOM 81 C PHE A 23 -5.549 -0.602 4.052 1.00 0.00 C ATOM 82 O PHE A 23 -4.329 -0.625 3.908 1.00 0.00 O ATOM 83 CB PHE A 23 -5.725 -3.048 4.349 1.00 0.00 C ATOM 84 CG PHE A 23 -6.622 -4.227 4.583 1.00 0.00 C ATOM 85 CD1 PHE A 23 -7.851 -4.072 5.199 1.00 0.00 C ATOM 86 CD2 PHE A 23 -6.214 -5.499 4.218 1.00 0.00 C ATOM 87 CE1 PHE A 23 -8.659 -5.165 5.444 1.00 0.00 C ATOM 88 CE2 PHE A 23 -7.019 -6.595 4.458 1.00 0.00 C ATOM 89 CZ PHE A 23 -8.244 -6.427 5.071 1.00 0.00 C ATOM 0 H PHE A 23 -6.189 -2.891 1.901 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.399 -1.704 4.095 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.897 -3.365 3.714 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.296 -2.746 5.304 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.182 -3.086 5.491 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.255 -5.635 3.740 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.616 -5.032 5.927 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.691 -7.582 4.167 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.877 -7.282 5.258 1.00 0.00 H new ATOM 99 N THR A 24 -6.198 0.454 4.504 1.00 0.00 N ATOM 100 CA THR A 24 -5.477 1.631 4.954 1.00 0.00 C ATOM 101 C THR A 24 -5.206 1.516 6.452 1.00 0.00 C ATOM 102 O THR A 24 -6.117 1.221 7.227 1.00 0.00 O ATOM 103 CB THR A 24 -6.278 2.913 4.657 1.00 0.00 C ATOM 104 OG1 THR A 24 -6.686 2.913 3.281 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.445 4.155 4.940 1.00 0.00 C ATOM 0 H THR A 24 -7.214 0.522 4.569 1.00 0.00 H new ATOM 0 HA THR A 24 -4.532 1.692 4.415 1.00 0.00 H new ATOM 0 HB THR A 24 -7.154 2.931 5.306 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.637 2.683 3.222 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.034 5.046 4.722 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.149 4.163 5.989 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.554 4.147 4.312 1.00 0.00 H new ATOM 113 N ARG A 25 -3.955 1.709 6.860 1.00 0.00 N ATOM 114 CA ARG A 25 -3.616 1.525 8.264 1.00 0.00 C ATOM 115 C ARG A 25 -3.769 2.828 9.044 1.00 0.00 C ATOM 116 O ARG A 25 -2.988 3.765 8.875 1.00 0.00 O ATOM 117 CB ARG A 25 -2.188 0.987 8.420 1.00 0.00 C ATOM 118 CG ARG A 25 -1.902 0.483 9.825 1.00 0.00 C ATOM 119 CD ARG A 25 -0.487 -0.054 9.979 1.00 0.00 C ATOM 120 NE ARG A 25 0.518 1.007 9.906 1.00 0.00 N ATOM 121 CZ ARG A 25 1.495 1.179 10.805 1.00 0.00 C ATOM 122 NH1 ARG A 25 1.607 0.366 11.851 1.00 0.00 N ATOM 123 NH2 ARG A 25 2.368 2.171 10.655 1.00 0.00 N ATOM 0 H ARG A 25 -3.180 1.985 6.257 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.312 0.793 8.673 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.030 0.177 7.708 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.478 1.775 8.169 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.058 1.294 10.536 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.614 -0.303 10.077 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.398 -0.571 10.935 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.293 -0.790 9.199 1.00 0.00 H new ATOM 0 HE ARG A 25 0.471 1.656 9.121 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.944 -0.399 11.975 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.356 0.507 12.529 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.293 2.800 9.856 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.113 2.303 11.339 1.00 0.00 H new ATOM 182 N ARG A 30 -6.142 -1.718 10.502 1.00 0.00 N ATOM 183 CA ARG A 30 -6.172 -1.692 9.058 1.00 0.00 C ATOM 184 C ARG A 30 -7.604 -1.868 8.587 1.00 0.00 C ATOM 185 O ARG A 30 -8.190 -2.939 8.724 1.00 0.00 O ATOM 186 CB ARG A 30 -5.241 -2.780 8.518 1.00 0.00 C ATOM 187 CG ARG A 30 -3.805 -2.568 8.978 1.00 0.00 C ATOM 188 CD ARG A 30 -3.083 -3.872 9.265 1.00 0.00 C ATOM 189 NE ARG A 30 -2.131 -3.720 10.371 1.00 0.00 N ATOM 190 CZ ARG A 30 -0.859 -4.118 10.335 1.00 0.00 C ATOM 191 NH1 ARG A 30 -0.330 -4.582 9.207 1.00 0.00 N ATOM 192 NH2 ARG A 30 -0.102 -4.006 11.420 1.00 0.00 N ATOM 0 HA ARG A 30 -5.816 -0.735 8.677 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.590 -3.757 8.852 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.278 -2.784 7.429 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.260 -2.017 8.212 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.803 -1.951 9.877 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.810 -4.646 9.511 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.555 -4.203 8.371 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.466 -3.279 11.228 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.898 -4.635 8.361 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.644 -4.885 9.187 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.494 -3.617 12.277 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.872 -4.309 11.396 1.00 0.00 H new ATOM 206 N THR A 31 -8.150 -0.807 8.023 1.00 0.00 N ATOM 207 CA THR A 31 -9.567 -0.770 7.722 1.00 0.00 C ATOM 208 C THR A 31 -9.829 -1.084 6.254 1.00 0.00 C ATOM 209 O THR A 31 -9.014 -0.761 5.385 1.00 0.00 O ATOM 210 CB THR A 31 -10.148 0.621 8.045 1.00 0.00 C ATOM 211 OG1 THR A 31 -9.524 1.167 9.219 1.00 0.00 O ATOM 212 CG2 THR A 31 -11.652 0.545 8.263 1.00 0.00 C ATOM 0 H THR A 31 -7.636 0.036 7.766 1.00 0.00 H new ATOM 0 HA THR A 31 -10.051 -1.527 8.339 1.00 0.00 H new ATOM 0 HB THR A 31 -9.947 1.271 7.193 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.902 2.051 9.410 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.038 1.539 8.489 1.00 0.00 H new ATOM 0 HG22 THR A 31 -12.132 0.167 7.360 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.866 -0.125 9.096 1.00 0.00 H new ATOM 220 N VAL A 32 -10.959 -1.725 5.981 1.00 0.00 N ATOM 221 CA VAL A 32 -11.382 -1.921 4.606 1.00 0.00 C ATOM 222 C VAL A 32 -11.985 -0.631 4.080 1.00 0.00 C ATOM 223 O VAL A 32 -13.094 -0.256 4.461 1.00 0.00 O ATOM 224 CB VAL A 32 -12.429 -3.050 4.473 1.00 0.00 C ATOM 225 CG1 VAL A 32 -12.837 -3.238 3.017 1.00 0.00 C ATOM 226 CG2 VAL A 32 -11.900 -4.351 5.050 1.00 0.00 C ATOM 0 H VAL A 32 -11.589 -2.112 6.684 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.503 -2.206 4.029 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.312 -2.759 5.043 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -13.575 -4.037 2.946 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -13.268 -2.312 2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -11.960 -3.500 2.424 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -12.655 -5.130 4.944 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.997 -4.646 4.515 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.667 -4.213 6.106 1.00 0.00 H new ATOM 236 N THR A 33 -11.250 0.058 3.235 1.00 0.00 N ATOM 237 CA THR A 33 -11.755 1.287 2.673 1.00 0.00 C ATOM 238 C THR A 33 -11.716 1.253 1.160 1.00 0.00 C ATOM 239 O THR A 33 -10.771 0.741 0.561 1.00 0.00 O ATOM 240 CB THR A 33 -10.959 2.502 3.170 1.00 0.00 C ATOM 241 OG1 THR A 33 -9.554 2.223 3.105 1.00 0.00 O ATOM 242 CG2 THR A 33 -11.344 2.854 4.597 1.00 0.00 C ATOM 0 H THR A 33 -10.315 -0.208 2.927 1.00 0.00 H new ATOM 0 HA THR A 33 -12.789 1.383 3.004 1.00 0.00 H new ATOM 0 HB THR A 33 -11.193 3.351 2.528 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.342 1.808 2.243 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.767 3.718 4.927 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.407 3.090 4.639 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.134 2.007 5.250 1.00 0.00 H new ATOM 250 N THR A 34 -12.753 1.788 0.553 1.00 0.00 N ATOM 251 CA THR A 34 -12.796 1.878 -0.885 1.00 0.00 C ATOM 252 C THR A 34 -12.147 3.180 -1.336 1.00 0.00 C ATOM 253 O THR A 34 -12.656 4.272 -1.079 1.00 0.00 O ATOM 254 CB THR A 34 -14.250 1.779 -1.399 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.318 2.090 -2.796 1.00 0.00 O ATOM 256 CG2 THR A 34 -15.168 2.697 -0.607 1.00 0.00 C ATOM 0 H THR A 34 -13.571 2.164 1.032 1.00 0.00 H new ATOM 0 HA THR A 34 -12.239 1.042 -1.308 1.00 0.00 H new ATOM 0 HB THR A 34 -14.586 0.752 -1.258 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.246 2.020 -3.102 1.00 0.00 H new ATOM 0 HG21 THR A 34 -16.186 2.610 -0.987 1.00 0.00 H new ATOM 0 HG22 THR A 34 -15.148 2.412 0.445 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.829 3.728 -0.710 1.00 0.00 H new ATOM 264 N CYS A 35 -11.009 3.056 -1.983 1.00 0.00 N ATOM 265 CA CYS A 35 -10.286 4.212 -2.459 1.00 0.00 C ATOM 266 C CYS A 35 -10.640 4.474 -3.914 1.00 0.00 C ATOM 267 O CYS A 35 -11.158 3.588 -4.596 1.00 0.00 O ATOM 268 CB CYS A 35 -8.783 3.993 -2.278 1.00 0.00 C ATOM 269 SG CYS A 35 -8.283 3.844 -0.527 1.00 0.00 S ATOM 0 H CYS A 35 -10.564 2.162 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.570 5.090 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.487 3.090 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.244 4.824 -2.734 1.00 0.00 H new ATOM 274 N ALA A 36 -10.374 5.686 -4.381 1.00 0.00 N ATOM 275 CA ALA A 36 -10.769 6.070 -5.730 1.00 0.00 C ATOM 276 C ALA A 36 -10.087 5.195 -6.775 1.00 0.00 C ATOM 277 O ALA A 36 -9.013 4.653 -6.532 1.00 0.00 O ATOM 278 CB ALA A 36 -10.446 7.535 -5.975 1.00 0.00 C ATOM 0 H ALA A 36 -9.892 6.413 -3.853 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.845 5.924 -5.821 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.746 7.810 -6.986 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.986 8.152 -5.256 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.374 7.696 -5.858 1.00 0.00 H new ATOM 284 N GLU A 37 -10.719 5.059 -7.936 1.00 0.00 N ATOM 285 CA GLU A 37 -10.144 4.282 -9.027 1.00 0.00 C ATOM 286 C GLU A 37 -8.894 4.947 -9.564 1.00 0.00 C ATOM 287 O GLU A 37 -8.069 4.319 -10.230 1.00 0.00 O ATOM 288 CB GLU A 37 -11.173 4.087 -10.123 1.00 0.00 C ATOM 289 CG GLU A 37 -11.965 5.326 -10.487 1.00 0.00 C ATOM 290 CD GLU A 37 -13.333 4.949 -11.003 1.00 0.00 C ATOM 291 OE1 GLU A 37 -13.445 4.549 -12.178 1.00 0.00 O ATOM 292 OE2 GLU A 37 -14.295 4.966 -10.207 1.00 0.00 O ATOM 0 H GLU A 37 -11.626 5.475 -8.145 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.856 3.303 -8.645 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.665 3.723 -11.016 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -11.869 3.308 -9.812 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -12.065 5.970 -9.613 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.429 5.897 -11.245 1.00 0.00 H new ATOM 299 N GLU A 38 -8.788 6.233 -9.276 1.00 0.00 N ATOM 300 CA GLU A 38 -7.532 6.954 -9.414 1.00 0.00 C ATOM 301 C GLU A 38 -6.411 6.133 -8.784 1.00 0.00 C ATOM 302 O GLU A 38 -5.341 5.941 -9.363 1.00 0.00 O ATOM 303 CB GLU A 38 -7.647 8.310 -8.703 1.00 0.00 C ATOM 304 CG GLU A 38 -6.313 8.911 -8.286 1.00 0.00 C ATOM 305 CD GLU A 38 -6.468 10.118 -7.388 1.00 0.00 C ATOM 306 OE1 GLU A 38 -6.820 11.199 -7.898 1.00 0.00 O ATOM 307 OE2 GLU A 38 -6.234 9.975 -6.168 1.00 0.00 O ATOM 0 H GLU A 38 -9.564 6.805 -8.942 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.311 7.118 -10.469 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.158 9.011 -9.363 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.272 8.192 -7.818 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.724 8.153 -7.770 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.754 9.196 -9.177 1.00 0.00 H new ATOM 314 N GLN A 39 -6.707 5.613 -7.606 1.00 0.00 N ATOM 315 CA GLN A 39 -5.745 4.872 -6.824 1.00 0.00 C ATOM 316 C GLN A 39 -5.972 3.378 -7.018 1.00 0.00 C ATOM 317 O GLN A 39 -6.447 2.683 -6.123 1.00 0.00 O ATOM 318 CB GLN A 39 -5.890 5.273 -5.359 1.00 0.00 C ATOM 319 CG GLN A 39 -6.473 6.668 -5.219 1.00 0.00 C ATOM 320 CD GLN A 39 -6.563 7.154 -3.795 1.00 0.00 C ATOM 321 OE1 GLN A 39 -7.529 6.870 -3.085 1.00 0.00 O ATOM 322 NE2 GLN A 39 -5.584 7.940 -3.389 1.00 0.00 N ATOM 0 H GLN A 39 -7.624 5.695 -7.168 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.730 5.100 -7.149 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.532 4.556 -4.846 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -4.916 5.234 -4.872 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.862 7.365 -5.792 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.470 6.680 -5.660 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.804 8.147 -4.013 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.607 8.341 -2.451 1.00 0.00 H new ATOM 331 N THR A 40 -5.642 2.901 -8.211 1.00 0.00 N ATOM 332 CA THR A 40 -5.931 1.524 -8.589 1.00 0.00 C ATOM 333 C THR A 40 -4.846 0.554 -8.115 1.00 0.00 C ATOM 334 O THR A 40 -4.771 -0.588 -8.577 1.00 0.00 O ATOM 335 CB THR A 40 -6.084 1.420 -10.112 1.00 0.00 C ATOM 336 OG1 THR A 40 -5.895 2.717 -10.700 1.00 0.00 O ATOM 337 CG2 THR A 40 -7.457 0.880 -10.484 1.00 0.00 C ATOM 0 H THR A 40 -5.174 3.448 -8.934 1.00 0.00 H new ATOM 0 HA THR A 40 -6.864 1.243 -8.100 1.00 0.00 H new ATOM 0 HB THR A 40 -5.331 0.729 -10.492 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.660 3.289 -10.483 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.541 0.816 -11.569 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.588 -0.111 -10.050 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.227 1.549 -10.100 1.00 0.00 H new ATOM 345 N ARG A 41 -4.001 1.013 -7.205 1.00 0.00 N ATOM 346 CA ARG A 41 -3.033 0.129 -6.579 1.00 0.00 C ATOM 347 C ARG A 41 -3.060 0.313 -5.075 1.00 0.00 C ATOM 348 O ARG A 41 -3.761 1.178 -4.547 1.00 0.00 O ATOM 349 CB ARG A 41 -1.606 0.373 -7.093 1.00 0.00 C ATOM 350 CG ARG A 41 -1.376 -0.115 -8.508 1.00 0.00 C ATOM 351 CD ARG A 41 -1.514 -1.621 -8.610 1.00 0.00 C ATOM 352 NE ARG A 41 -1.512 -2.071 -10.000 1.00 0.00 N ATOM 353 CZ ARG A 41 -0.523 -2.766 -10.562 1.00 0.00 C ATOM 354 NH1 ARG A 41 0.558 -3.090 -9.857 1.00 0.00 N ATOM 355 NH2 ARG A 41 -0.617 -3.137 -11.834 1.00 0.00 N ATOM 0 H ARG A 41 -3.966 1.981 -6.887 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.314 -0.891 -6.840 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.390 1.440 -7.047 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.900 -0.124 -6.428 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.091 0.362 -9.178 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.381 0.183 -8.839 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.695 -2.099 -8.072 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.439 -1.935 -8.127 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.320 -1.838 -10.578 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.634 -2.806 -8.880 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.311 -3.622 -10.293 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.444 -2.890 -12.378 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.138 -3.669 -12.267 1.00 0.00 H new ATOM 369 N CYS A 42 -2.259 -0.478 -4.404 1.00 0.00 N ATOM 370 CA CYS A 42 -2.201 -0.404 -2.951 1.00 0.00 C ATOM 371 C CYS A 42 -0.746 -0.390 -2.523 1.00 0.00 C ATOM 372 O CYS A 42 0.070 -1.109 -3.093 1.00 0.00 O ATOM 373 CB CYS A 42 -2.914 -1.595 -2.286 1.00 0.00 C ATOM 374 SG CYS A 42 -4.536 -2.048 -2.998 1.00 0.00 S ATOM 0 H CYS A 42 -1.644 -1.173 -4.826 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.710 0.506 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.258 -2.464 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.053 -1.367 -1.229 1.00 0.00 H new ATOM 379 N LEU A 43 -0.424 0.424 -1.535 1.00 0.00 N ATOM 380 CA LEU A 43 0.950 0.566 -1.086 1.00 0.00 C ATOM 381 C LEU A 43 1.189 -0.275 0.163 1.00 0.00 C ATOM 382 O LEU A 43 0.489 -0.128 1.162 1.00 0.00 O ATOM 383 CB LEU A 43 1.240 2.035 -0.769 1.00 0.00 C ATOM 384 CG LEU A 43 2.677 2.532 -1.003 1.00 0.00 C ATOM 385 CD1 LEU A 43 3.072 3.545 0.058 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.683 1.392 -1.056 1.00 0.00 C ATOM 0 H LEU A 43 -1.096 0.998 -1.027 1.00 0.00 H new ATOM 0 HA LEU A 43 1.614 0.223 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.568 2.649 -1.368 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.987 2.212 0.276 1.00 0.00 H new ATOM 0 HG LEU A 43 2.692 3.017 -1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.092 3.885 -0.125 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.393 4.397 0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.015 3.081 1.043 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.682 1.796 -1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.665 0.847 -0.112 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.424 0.716 -1.871 1.00 0.00 H new ATOM 398 N PHE A 44 2.160 -1.167 0.086 1.00 0.00 N ATOM 399 CA PHE A 44 2.612 -1.896 1.256 1.00 0.00 C ATOM 400 C PHE A 44 4.133 -1.853 1.340 1.00 0.00 C ATOM 401 O PHE A 44 4.819 -2.489 0.550 1.00 0.00 O ATOM 402 CB PHE A 44 2.128 -3.350 1.224 1.00 0.00 C ATOM 403 CG PHE A 44 2.783 -4.204 2.271 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.475 -4.056 3.614 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.738 -5.133 1.908 1.00 0.00 C ATOM 406 CE1 PHE A 44 3.111 -4.827 4.570 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.375 -5.895 2.856 1.00 0.00 C ATOM 408 CZ PHE A 44 4.064 -5.748 4.186 1.00 0.00 C ATOM 0 H PHE A 44 2.651 -1.404 -0.776 1.00 0.00 H new ATOM 0 HA PHE A 44 2.188 -1.418 2.139 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.048 -3.372 1.367 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.327 -3.773 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.732 -3.333 3.917 1.00 0.00 H new ATOM 0 HD2 PHE A 44 3.987 -5.262 0.865 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.862 -4.708 5.614 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.124 -6.613 2.555 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.564 -6.352 4.929 1.00 0.00 H new ATOM 418 N VAL A 45 4.659 -1.084 2.277 1.00 0.00 N ATOM 419 CA VAL A 45 6.103 -1.030 2.462 1.00 0.00 C ATOM 420 C VAL A 45 6.497 -1.866 3.675 1.00 0.00 C ATOM 421 O VAL A 45 5.795 -1.846 4.691 1.00 0.00 O ATOM 422 CB VAL A 45 6.601 0.426 2.647 1.00 0.00 C ATOM 423 CG1 VAL A 45 8.119 0.481 2.742 1.00 0.00 C ATOM 424 CG2 VAL A 45 6.110 1.314 1.513 1.00 0.00 C ATOM 0 H VAL A 45 4.121 -0.496 2.913 1.00 0.00 H new ATOM 0 HA VAL A 45 6.572 -1.433 1.564 1.00 0.00 H new ATOM 0 HB VAL A 45 6.188 0.800 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.438 1.515 2.871 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.452 -0.111 3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.556 0.078 1.828 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.472 2.331 1.664 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.486 0.933 0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.020 1.315 1.498 1.00 0.00 H new ATOM 434 N GLN A 46 7.593 -2.619 3.564 1.00 0.00 N ATOM 435 CA GLN A 46 8.084 -3.379 4.707 1.00 0.00 C ATOM 436 C GLN A 46 8.816 -2.446 5.656 1.00 0.00 C ATOM 437 O GLN A 46 9.573 -1.575 5.224 1.00 0.00 O ATOM 438 CB GLN A 46 9.067 -4.485 4.318 1.00 0.00 C ATOM 439 CG GLN A 46 8.886 -5.102 2.947 1.00 0.00 C ATOM 440 CD GLN A 46 7.593 -5.852 2.769 1.00 0.00 C ATOM 441 OE1 GLN A 46 7.036 -5.876 1.671 1.00 0.00 O ATOM 442 NE2 GLN A 46 7.132 -6.506 3.819 1.00 0.00 N ATOM 0 H GLN A 46 8.145 -2.716 2.712 1.00 0.00 H new ATOM 0 HA GLN A 46 7.209 -3.838 5.167 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.077 -4.080 4.378 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.997 -5.279 5.061 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.941 -4.313 2.197 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.716 -5.782 2.755 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.628 -6.456 4.709 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.280 -7.061 3.740 1.00 0.00 H new ATOM 451 N LEU A 47 8.602 -2.643 6.940 1.00 0.00 N ATOM 452 CA LEU A 47 9.270 -1.823 7.947 1.00 0.00 C ATOM 453 C LEU A 47 9.805 -2.708 9.064 1.00 0.00 C ATOM 454 O LEU A 47 9.271 -3.784 9.312 1.00 0.00 O ATOM 455 CB LEU A 47 8.320 -0.779 8.561 1.00 0.00 C ATOM 456 CG LEU A 47 8.060 0.498 7.755 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.363 1.213 7.430 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.277 0.207 6.492 1.00 0.00 C ATOM 0 H LEU A 47 7.977 -3.356 7.316 1.00 0.00 H new ATOM 0 HA LEU A 47 10.085 -1.299 7.448 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.361 -1.263 8.744 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.721 -0.489 9.532 1.00 0.00 H new ATOM 0 HG LEU A 47 7.455 1.159 8.375 1.00 0.00 H new ATOM 0 HD11 LEU A 47 9.150 2.116 6.858 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.871 1.482 8.356 1.00 0.00 H new ATOM 0 HD13 LEU A 47 10.003 0.554 6.843 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.111 1.135 5.945 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.839 -0.487 5.867 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.317 -0.237 6.754 1.00 0.00 H new ATOM 470 N PRO A 48 10.869 -2.270 9.750 1.00 0.00 N ATOM 471 CA PRO A 48 11.396 -2.976 10.911 1.00 0.00 C ATOM 472 C PRO A 48 10.713 -2.544 12.210 1.00 0.00 C ATOM 473 O PRO A 48 11.143 -2.910 13.301 1.00 0.00 O ATOM 474 CB PRO A 48 12.868 -2.570 10.910 1.00 0.00 C ATOM 475 CG PRO A 48 12.897 -1.205 10.300 1.00 0.00 C ATOM 476 CD PRO A 48 11.669 -1.075 9.428 1.00 0.00 C ATOM 0 HA PRO A 48 11.233 -4.052 10.857 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.274 -2.558 11.921 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.470 -3.272 10.333 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.901 -0.438 11.075 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.803 -1.067 9.710 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.121 -0.158 9.646 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.933 -1.045 8.371 1.00 0.00 H new ATOM 484 N TYR A 49 9.649 -1.754 12.083 1.00 0.00 N ATOM 485 CA TYR A 49 8.920 -1.262 13.250 1.00 0.00 C ATOM 486 C TYR A 49 7.413 -1.420 13.059 1.00 0.00 C ATOM 487 O TYR A 49 6.658 -1.504 14.026 1.00 0.00 O ATOM 488 CB TYR A 49 9.249 0.213 13.510 1.00 0.00 C ATOM 489 CG TYR A 49 10.716 0.486 13.768 1.00 0.00 C ATOM 490 CD1 TYR A 49 11.285 0.215 15.006 1.00 0.00 C ATOM 491 CD2 TYR A 49 11.528 1.016 12.774 1.00 0.00 C ATOM 492 CE1 TYR A 49 12.624 0.464 15.244 1.00 0.00 C ATOM 493 CE2 TYR A 49 12.866 1.268 13.005 1.00 0.00 C ATOM 494 CZ TYR A 49 13.410 0.990 14.241 1.00 0.00 C ATOM 495 OH TYR A 49 14.742 1.241 14.473 1.00 0.00 O ATOM 0 H TYR A 49 9.274 -1.442 11.187 1.00 0.00 H new ATOM 0 HA TYR A 49 9.231 -1.856 14.109 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.927 0.802 12.651 1.00 0.00 H new ATOM 0 HB3 TYR A 49 8.671 0.557 14.368 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.672 -0.196 15.794 1.00 0.00 H new ATOM 0 HD2 TYR A 49 11.106 1.235 11.804 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.052 0.247 16.211 1.00 0.00 H new ATOM 0 HE2 TYR A 49 13.483 1.681 12.221 1.00 0.00 H new ATOM 0 HH TYR A 49 15.151 1.609 13.662 1.00 0.00 H new ATOM 505 N SER A 50 6.985 -1.458 11.804 1.00 0.00 N ATOM 506 CA SER A 50 5.564 -1.516 11.484 1.00 0.00 C ATOM 507 C SER A 50 5.389 -1.985 10.045 1.00 0.00 C ATOM 508 O SER A 50 6.278 -2.628 9.493 1.00 0.00 O ATOM 509 CB SER A 50 4.920 -0.132 11.649 1.00 0.00 C ATOM 510 OG SER A 50 4.968 0.316 12.991 1.00 0.00 O ATOM 0 H SER A 50 7.601 -1.450 10.991 1.00 0.00 H new ATOM 0 HA SER A 50 5.078 -2.215 12.165 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.432 0.586 11.008 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.883 -0.172 11.317 1.00 0.00 H new ATOM 0 HG SER A 50 5.296 -0.407 13.566 1.00 0.00 H new ATOM 516 N GLU A 51 4.246 -1.672 9.451 1.00 0.00 N ATOM 517 CA GLU A 51 4.027 -1.931 8.034 1.00 0.00 C ATOM 518 C GLU A 51 3.255 -0.766 7.421 1.00 0.00 C ATOM 519 O GLU A 51 2.305 -0.266 8.021 1.00 0.00 O ATOM 520 CB GLU A 51 3.244 -3.236 7.831 1.00 0.00 C ATOM 521 CG GLU A 51 3.925 -4.475 8.396 1.00 0.00 C ATOM 522 CD GLU A 51 3.067 -5.720 8.282 1.00 0.00 C ATOM 523 OE1 GLU A 51 1.988 -5.758 8.919 1.00 0.00 O ATOM 524 OE2 GLU A 51 3.470 -6.667 7.567 1.00 0.00 O ATOM 0 H GLU A 51 3.456 -1.238 9.928 1.00 0.00 H new ATOM 0 HA GLU A 51 4.995 -2.033 7.543 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.263 -3.132 8.295 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.078 -3.383 6.764 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.866 -4.638 7.871 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.171 -4.303 9.444 1.00 0.00 H new ATOM 531 N ILE A 52 3.672 -0.316 6.247 1.00 0.00 N ATOM 532 CA ILE A 52 2.970 0.779 5.583 1.00 0.00 C ATOM 533 C ILE A 52 1.855 0.243 4.701 1.00 0.00 C ATOM 534 O ILE A 52 2.087 -0.633 3.870 1.00 0.00 O ATOM 535 CB ILE A 52 3.924 1.647 4.732 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.854 2.445 5.643 1.00 0.00 C ATOM 537 CG2 ILE A 52 3.140 2.583 3.817 1.00 0.00 C ATOM 538 CD1 ILE A 52 5.860 3.301 4.900 1.00 0.00 C ATOM 0 H ILE A 52 4.478 -0.682 5.740 1.00 0.00 H new ATOM 0 HA ILE A 52 2.548 1.406 6.368 1.00 0.00 H new ATOM 0 HB ILE A 52 4.523 0.988 4.104 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.252 3.086 6.287 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.390 1.754 6.293 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.835 3.183 3.229 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.511 1.995 3.148 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.513 3.240 4.420 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.483 3.836 5.617 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.489 2.665 4.277 1.00 0.00 H new ATOM 0 HD13 ILE A 52 5.333 4.019 4.271 1.00 0.00 H new ATOM 550 N GLN A 53 0.649 0.763 4.901 1.00 0.00 N ATOM 551 CA GLN A 53 -0.482 0.362 4.081 1.00 0.00 C ATOM 552 C GLN A 53 -1.335 1.579 3.742 1.00 0.00 C ATOM 553 O GLN A 53 -1.712 2.344 4.636 1.00 0.00 O ATOM 554 CB GLN A 53 -1.341 -0.673 4.812 1.00 0.00 C ATOM 555 CG GLN A 53 -0.614 -1.962 5.162 1.00 0.00 C ATOM 556 CD GLN A 53 -1.532 -2.980 5.809 1.00 0.00 C ATOM 557 OE1 GLN A 53 -1.109 -3.797 6.625 1.00 0.00 O ATOM 558 NE2 GLN A 53 -2.803 -2.934 5.453 1.00 0.00 N ATOM 0 H GLN A 53 0.433 1.456 5.617 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.098 -0.084 3.163 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.724 -0.226 5.729 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.204 -0.914 4.191 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.180 -2.389 4.258 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.212 -1.739 5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.117 -2.242 4.773 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.470 -3.590 5.858 1.00 0.00 H new ATOM 567 N GLU A 54 -1.651 1.731 2.461 1.00 0.00 N ATOM 568 CA GLU A 54 -2.445 2.857 1.971 1.00 0.00 C ATOM 569 C GLU A 54 -2.776 2.665 0.489 1.00 0.00 C ATOM 570 O GLU A 54 -2.277 1.735 -0.143 1.00 0.00 O ATOM 571 CB GLU A 54 -1.707 4.187 2.199 1.00 0.00 C ATOM 572 CG GLU A 54 -0.241 4.178 1.789 1.00 0.00 C ATOM 573 CD GLU A 54 0.489 5.436 2.227 1.00 0.00 C ATOM 574 OE1 GLU A 54 0.013 6.550 1.904 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.540 5.316 2.882 1.00 0.00 O ATOM 0 H GLU A 54 -1.365 1.078 1.731 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.379 2.893 2.532 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.221 4.972 1.644 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.773 4.448 3.255 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.250 3.307 2.223 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.170 4.078 0.706 1.00 0.00 H new ATOM 582 N CYS A 55 -3.624 3.527 -0.061 1.00 0.00 N ATOM 583 CA CYS A 55 -3.994 3.420 -1.472 1.00 0.00 C ATOM 584 C CYS A 55 -3.182 4.395 -2.317 1.00 0.00 C ATOM 585 O CYS A 55 -2.964 5.542 -1.920 1.00 0.00 O ATOM 586 CB CYS A 55 -5.487 3.700 -1.667 1.00 0.00 C ATOM 587 SG CYS A 55 -6.583 2.738 -0.578 1.00 0.00 S ATOM 0 H CYS A 55 -4.065 4.299 0.439 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.779 2.401 -1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.670 4.761 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.751 3.491 -2.704 1.00 0.00 H new ATOM 592 N LYS A 56 -2.729 3.936 -3.477 1.00 0.00 N ATOM 593 CA LYS A 56 -1.947 4.779 -4.376 1.00 0.00 C ATOM 594 C LYS A 56 -2.403 4.567 -5.806 1.00 0.00 C ATOM 595 O LYS A 56 -2.954 3.518 -6.131 1.00 0.00 O ATOM 596 CB LYS A 56 -0.458 4.436 -4.283 1.00 0.00 C ATOM 597 CG LYS A 56 0.135 4.598 -2.900 1.00 0.00 C ATOM 598 CD LYS A 56 0.163 6.048 -2.453 1.00 0.00 C ATOM 599 CE LYS A 56 0.359 6.126 -0.954 1.00 0.00 C ATOM 600 NZ LYS A 56 0.528 7.514 -0.456 1.00 0.00 N ATOM 0 H LYS A 56 -2.888 2.988 -3.818 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.097 5.818 -4.082 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.314 3.406 -4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.093 5.070 -4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.445 4.011 -2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.149 4.198 -2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.969 6.578 -2.961 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.768 6.541 -2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.499 5.671 -0.458 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.235 5.539 -0.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.370 7.536 0.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.492 7.843 -0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.160 8.137 -0.925 1.00 0.00 H new ATOM 614 N THR A 57 -2.174 5.551 -6.662 1.00 0.00 N ATOM 615 CA THR A 57 -2.445 5.346 -8.072 1.00 0.00 C ATOM 616 C THR A 57 -1.415 4.363 -8.605 1.00 0.00 C ATOM 617 O THR A 57 -0.319 4.270 -8.045 1.00 0.00 O ATOM 618 CB THR A 57 -2.391 6.667 -8.875 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.037 7.050 -9.134 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.080 7.787 -8.112 1.00 0.00 C ATOM 0 H THR A 57 -1.812 6.472 -6.414 1.00 0.00 H new ATOM 0 HA THR A 57 -3.456 4.954 -8.187 1.00 0.00 H new ATOM 0 HB THR A 57 -2.907 6.498 -9.820 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.907 7.158 -10.099 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.031 8.707 -8.694 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.123 7.522 -7.940 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.581 7.936 -7.155 1.00 0.00 H new ATOM 628 N VAL A 58 -1.762 3.620 -9.647 1.00 0.00 N ATOM 629 CA VAL A 58 -0.859 2.598 -10.175 1.00 0.00 C ATOM 630 C VAL A 58 0.541 3.180 -10.394 1.00 0.00 C ATOM 631 O VAL A 58 1.527 2.677 -9.848 1.00 0.00 O ATOM 632 CB VAL A 58 -1.365 2.024 -11.519 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.477 0.882 -11.991 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.812 1.570 -11.414 1.00 0.00 C ATOM 0 H VAL A 58 -2.651 3.701 -10.141 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.824 1.796 -9.437 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.317 2.823 -12.259 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.854 0.496 -12.938 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.542 1.245 -12.127 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.482 0.086 -11.247 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.139 1.171 -12.374 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.896 0.795 -10.652 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.440 2.418 -11.140 1.00 0.00 H new ATOM 644 N GLN A 59 0.609 4.263 -11.171 1.00 0.00 N ATOM 645 CA GLN A 59 1.886 4.911 -11.450 1.00 0.00 C ATOM 646 C GLN A 59 2.532 5.430 -10.179 1.00 0.00 C ATOM 647 O GLN A 59 3.653 5.067 -9.874 1.00 0.00 O ATOM 648 CB GLN A 59 1.724 6.067 -12.435 1.00 0.00 C ATOM 649 CG GLN A 59 2.934 6.992 -12.457 1.00 0.00 C ATOM 650 CD GLN A 59 2.814 8.107 -13.475 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.714 8.553 -13.803 1.00 0.00 O ATOM 652 NE2 GLN A 59 3.948 8.570 -13.974 1.00 0.00 N ATOM 0 H GLN A 59 -0.198 4.704 -11.613 1.00 0.00 H new ATOM 0 HA GLN A 59 2.530 4.152 -11.895 1.00 0.00 H new ATOM 0 HB2 GLN A 59 1.559 5.667 -13.435 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.836 6.642 -12.172 1.00 0.00 H new ATOM 0 HG2 GLN A 59 3.069 7.426 -11.466 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.827 6.406 -12.673 1.00 0.00 H new ATOM 0 HE21 GLN A 59 4.838 8.171 -13.674 1.00 0.00 H new ATOM 0 HE22 GLN A 59 3.933 9.326 -14.659 1.00 0.00 H new ATOM 661 N GLN A 60 1.805 6.256 -9.428 1.00 0.00 N ATOM 662 CA GLN A 60 2.367 6.881 -8.231 1.00 0.00 C ATOM 663 C GLN A 60 2.934 5.841 -7.284 1.00 0.00 C ATOM 664 O GLN A 60 3.970 6.054 -6.704 1.00 0.00 O ATOM 665 CB GLN A 60 1.305 7.725 -7.518 1.00 0.00 C ATOM 666 CG GLN A 60 1.591 7.984 -6.045 1.00 0.00 C ATOM 667 CD GLN A 60 0.504 8.797 -5.368 1.00 0.00 C ATOM 668 OE1 GLN A 60 -0.703 8.745 -5.910 1.00 0.00 O flip ATOM 669 NE2 GLN A 60 0.749 9.482 -4.379 1.00 0.00 N flip ATOM 0 H GLN A 60 0.836 6.506 -9.624 1.00 0.00 H new ATOM 0 HA GLN A 60 3.182 7.533 -8.545 1.00 0.00 H new ATOM 0 HB2 GLN A 60 1.214 8.682 -8.032 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.341 7.224 -7.606 1.00 0.00 H new ATOM 0 HG2 GLN A 60 1.700 7.031 -5.528 1.00 0.00 H new ATOM 0 HG3 GLN A 60 2.542 8.508 -5.951 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.692 9.497 -3.990 1.00 0.00 H new ATOM 0 HE22 GLN A 60 0.010 10.036 -3.947 1.00 0.00 H new ATOM 678 N CYS A 61 2.271 4.712 -7.147 1.00 0.00 N ATOM 679 CA CYS A 61 2.766 3.681 -6.250 1.00 0.00 C ATOM 680 C CYS A 61 4.045 3.053 -6.813 1.00 0.00 C ATOM 681 O CYS A 61 4.915 2.636 -6.059 1.00 0.00 O ATOM 682 CB CYS A 61 1.695 2.621 -6.010 1.00 0.00 C ATOM 683 SG CYS A 61 1.837 1.783 -4.400 1.00 0.00 S ATOM 0 H CYS A 61 1.404 4.484 -7.634 1.00 0.00 H new ATOM 0 HA CYS A 61 3.007 4.139 -5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.713 3.088 -6.080 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.751 1.875 -6.803 1.00 0.00 H new ATOM 688 N ALA A 62 4.153 2.965 -8.134 1.00 0.00 N ATOM 689 CA ALA A 62 5.412 2.544 -8.742 1.00 0.00 C ATOM 690 C ALA A 62 6.493 3.602 -8.497 1.00 0.00 C ATOM 691 O ALA A 62 7.649 3.277 -8.214 1.00 0.00 O ATOM 692 CB ALA A 62 5.231 2.295 -10.232 1.00 0.00 C ATOM 0 H ALA A 62 3.403 3.174 -8.793 1.00 0.00 H new ATOM 0 HA ALA A 62 5.728 1.609 -8.280 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.180 1.982 -10.667 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.488 1.512 -10.382 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.895 3.212 -10.716 1.00 0.00 H new ATOM 698 N GLU A 63 6.084 4.865 -8.588 1.00 0.00 N ATOM 699 CA GLU A 63 6.953 6.000 -8.310 1.00 0.00 C ATOM 700 C GLU A 63 7.505 5.907 -6.886 1.00 0.00 C ATOM 701 O GLU A 63 8.717 5.943 -6.651 1.00 0.00 O ATOM 702 CB GLU A 63 6.151 7.288 -8.468 1.00 0.00 C ATOM 703 CG GLU A 63 5.527 7.454 -9.838 1.00 0.00 C ATOM 704 CD GLU A 63 6.501 7.257 -10.981 1.00 0.00 C ATOM 705 OE1 GLU A 63 7.213 8.220 -11.328 1.00 0.00 O ATOM 706 OE2 GLU A 63 6.525 6.149 -11.554 1.00 0.00 O ATOM 0 H GLU A 63 5.136 5.129 -8.858 1.00 0.00 H new ATOM 0 HA GLU A 63 7.790 5.995 -9.009 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.363 7.309 -7.715 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.804 8.138 -8.271 1.00 0.00 H new ATOM 0 HG2 GLU A 63 4.709 6.741 -9.943 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.093 8.451 -9.911 1.00 0.00 H new ATOM 713 N VAL A 64 6.583 5.744 -5.946 1.00 0.00 N ATOM 714 CA VAL A 64 6.899 5.664 -4.560 1.00 0.00 C ATOM 715 C VAL A 64 7.625 4.359 -4.237 1.00 0.00 C ATOM 716 O VAL A 64 8.357 4.266 -3.257 1.00 0.00 O ATOM 717 CB VAL A 64 5.620 5.801 -3.726 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.777 6.989 -4.168 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.836 4.519 -3.726 1.00 0.00 C ATOM 0 H VAL A 64 5.586 5.665 -6.147 1.00 0.00 H new ATOM 0 HA VAL A 64 7.571 6.484 -4.308 1.00 0.00 H new ATOM 0 HB VAL A 64 5.918 6.001 -2.697 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.881 7.049 -3.551 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.355 7.906 -4.058 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.491 6.864 -5.212 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.934 4.644 -3.127 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.560 4.261 -4.748 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.445 3.720 -3.302 1.00 0.00 H new ATOM 729 N LEU A 65 7.385 3.333 -5.041 1.00 0.00 N ATOM 730 CA LEU A 65 8.111 2.089 -4.883 1.00 0.00 C ATOM 731 C LEU A 65 9.603 2.382 -4.958 1.00 0.00 C ATOM 732 O LEU A 65 10.371 1.968 -4.095 1.00 0.00 O ATOM 733 CB LEU A 65 7.733 1.094 -5.986 1.00 0.00 C ATOM 734 CG LEU A 65 7.810 -0.400 -5.625 1.00 0.00 C ATOM 735 CD1 LEU A 65 8.952 -0.711 -4.681 1.00 0.00 C ATOM 736 CD2 LEU A 65 6.487 -0.877 -5.056 1.00 0.00 C ATOM 0 H LEU A 65 6.702 3.339 -5.799 1.00 0.00 H new ATOM 0 HA LEU A 65 7.856 1.648 -3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.715 1.314 -6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.384 1.271 -6.842 1.00 0.00 H new ATOM 0 HG LEU A 65 8.013 -0.944 -6.547 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.960 -1.778 -4.459 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.896 -0.430 -5.147 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.823 -0.149 -3.756 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.559 -1.936 -4.806 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.251 -0.307 -4.157 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.699 -0.731 -5.795 1.00 0.00 H new ATOM 748 N GLU A 66 10.006 3.120 -5.979 1.00 0.00 N ATOM 749 CA GLU A 66 11.417 3.360 -6.202 1.00 0.00 C ATOM 750 C GLU A 66 11.997 4.334 -5.193 1.00 0.00 C ATOM 751 O GLU A 66 13.134 4.161 -4.760 1.00 0.00 O ATOM 752 CB GLU A 66 11.687 3.834 -7.631 1.00 0.00 C ATOM 753 CG GLU A 66 13.170 3.913 -7.959 1.00 0.00 C ATOM 754 CD GLU A 66 13.438 4.260 -9.408 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.323 3.357 -10.263 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.783 5.428 -9.686 1.00 0.00 O ATOM 0 H GLU A 66 9.383 3.557 -6.658 1.00 0.00 H new ATOM 0 HA GLU A 66 11.922 2.404 -6.062 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.201 3.155 -8.331 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.236 4.816 -7.774 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.639 4.661 -7.319 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.639 2.957 -7.727 1.00 0.00 H new ATOM 763 N GLU A 67 11.226 5.336 -4.796 1.00 0.00 N ATOM 764 CA GLU A 67 11.726 6.311 -3.847 1.00 0.00 C ATOM 765 C GLU A 67 12.129 5.621 -2.538 1.00 0.00 C ATOM 766 O GLU A 67 13.189 5.897 -1.985 1.00 0.00 O ATOM 767 CB GLU A 67 10.674 7.377 -3.599 1.00 0.00 C ATOM 768 CG GLU A 67 9.473 6.805 -2.955 1.00 0.00 C ATOM 769 CD GLU A 67 8.405 7.835 -2.639 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.838 8.413 -3.587 1.00 0.00 O ATOM 771 OE2 GLU A 67 8.141 8.065 -1.441 1.00 0.00 O ATOM 0 H GLU A 67 10.269 5.491 -5.111 1.00 0.00 H new ATOM 0 HA GLU A 67 12.612 6.792 -4.261 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.090 8.161 -2.967 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.396 7.843 -4.544 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.049 6.043 -3.608 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.769 6.306 -2.032 1.00 0.00 H new ATOM 778 N VAL A 68 11.290 4.693 -2.073 1.00 0.00 N ATOM 779 CA VAL A 68 11.567 3.974 -0.835 1.00 0.00 C ATOM 780 C VAL A 68 12.580 2.853 -1.054 1.00 0.00 C ATOM 781 O VAL A 68 13.413 2.580 -0.190 1.00 0.00 O ATOM 782 CB VAL A 68 10.277 3.391 -0.206 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.319 4.509 0.175 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.593 2.395 -1.145 1.00 0.00 C ATOM 0 H VAL A 68 10.420 4.425 -2.534 1.00 0.00 H new ATOM 0 HA VAL A 68 11.991 4.702 -0.143 1.00 0.00 H new ATOM 0 HB VAL A 68 10.563 2.851 0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.418 4.082 0.615 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.799 5.169 0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.053 5.079 -0.715 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.692 2.007 -0.670 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.326 2.896 -2.075 1.00 0.00 H new ATOM 0 HG23 VAL A 68 10.274 1.571 -1.360 1.00 0.00 H new ATOM 794 N THR A 69 12.520 2.222 -2.219 1.00 0.00 N ATOM 795 CA THR A 69 13.385 1.090 -2.514 1.00 0.00 C ATOM 796 C THR A 69 14.814 1.555 -2.796 1.00 0.00 C ATOM 797 O THR A 69 15.768 0.790 -2.657 1.00 0.00 O ATOM 798 CB THR A 69 12.807 0.264 -3.686 1.00 0.00 C ATOM 799 OG1 THR A 69 11.530 -0.246 -3.301 1.00 0.00 O ATOM 800 CG2 THR A 69 13.697 -0.901 -4.086 1.00 0.00 C ATOM 0 H THR A 69 11.882 2.475 -2.974 1.00 0.00 H new ATOM 0 HA THR A 69 13.425 0.442 -1.639 1.00 0.00 H new ATOM 0 HB THR A 69 12.733 0.928 -4.547 1.00 0.00 H new ATOM 0 HG1 THR A 69 10.893 0.494 -3.219 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.238 -1.442 -4.913 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.672 -0.525 -4.395 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.820 -1.573 -3.237 1.00 0.00 H new ATOM 808 N ALA A 70 14.961 2.827 -3.147 1.00 0.00 N ATOM 809 CA ALA A 70 16.285 3.411 -3.303 1.00 0.00 C ATOM 810 C ALA A 70 16.905 3.671 -1.935 1.00 0.00 C ATOM 811 O ALA A 70 18.123 3.746 -1.796 1.00 0.00 O ATOM 812 CB ALA A 70 16.214 4.697 -4.113 1.00 0.00 C ATOM 0 H ALA A 70 14.188 3.467 -3.327 1.00 0.00 H new ATOM 0 HA ALA A 70 16.915 2.706 -3.845 1.00 0.00 H new ATOM 0 HB1 ALA A 70 17.214 5.117 -4.218 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.805 4.483 -5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.571 5.414 -3.602 1.00 0.00 H new ATOM 818 N ILE A 71 16.048 3.803 -0.925 1.00 0.00 N ATOM 819 CA ILE A 71 16.502 3.988 0.449 1.00 0.00 C ATOM 820 C ILE A 71 16.838 2.634 1.067 1.00 0.00 C ATOM 821 O ILE A 71 17.652 2.534 1.984 1.00 0.00 O ATOM 822 CB ILE A 71 15.427 4.675 1.325 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.787 5.849 0.582 1.00 0.00 C ATOM 824 CG2 ILE A 71 16.043 5.155 2.633 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.674 6.526 1.357 1.00 0.00 C ATOM 0 H ILE A 71 15.034 3.785 -1.034 1.00 0.00 H new ATOM 0 HA ILE A 71 17.384 4.628 0.416 1.00 0.00 H new ATOM 0 HB ILE A 71 14.649 3.945 1.546 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.557 6.585 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.391 5.493 -0.369 1.00 0.00 H new ATOM 0 HG21 ILE A 71 15.277 5.637 3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.454 4.304 3.175 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.839 5.869 2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 71 13.268 7.348 0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.884 5.804 1.565 1.00 0.00 H new ATOM 0 HD13 ILE A 71 14.068 6.913 2.297 1.00 0.00 H new ATOM 837 N GLY A 72 16.201 1.594 0.546 1.00 0.00 N ATOM 838 CA GLY A 72 16.414 0.265 1.080 1.00 0.00 C ATOM 839 C GLY A 72 15.156 -0.306 1.700 1.00 0.00 C ATOM 840 O GLY A 72 15.190 -1.364 2.324 1.00 0.00 O ATOM 0 H GLY A 72 15.544 1.647 -0.233 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.757 -0.395 0.283 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.205 0.298 1.829 1.00 0.00 H new ATOM 844 N TYR A 73 14.044 0.395 1.528 1.00 0.00 N ATOM 845 CA TYR A 73 12.773 -0.038 2.073 1.00 0.00 C ATOM 846 C TYR A 73 11.907 -0.689 0.996 1.00 0.00 C ATOM 847 O TYR A 73 11.387 -0.010 0.114 1.00 0.00 O ATOM 848 CB TYR A 73 12.039 1.151 2.687 1.00 0.00 C ATOM 849 CG TYR A 73 12.649 1.644 3.980 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.407 0.982 5.177 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.463 2.770 4.007 1.00 0.00 C ATOM 852 CE1 TYR A 73 12.955 1.428 6.363 1.00 0.00 C ATOM 853 CE2 TYR A 73 14.016 3.222 5.192 1.00 0.00 C ATOM 854 CZ TYR A 73 13.759 2.547 6.366 1.00 0.00 C ATOM 855 OH TYR A 73 14.307 2.992 7.548 1.00 0.00 O ATOM 0 H TYR A 73 14.001 1.273 1.010 1.00 0.00 H new ATOM 0 HA TYR A 73 12.968 -0.781 2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 73 12.026 1.969 1.967 1.00 0.00 H new ATOM 0 HB3 TYR A 73 11.002 0.871 2.869 1.00 0.00 H new ATOM 0 HD1 TYR A 73 11.779 0.103 5.180 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.667 3.301 3.089 1.00 0.00 H new ATOM 0 HE1 TYR A 73 12.754 0.902 7.285 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.646 4.099 5.197 1.00 0.00 H new ATOM 0 HH TYR A 73 14.849 3.791 7.377 1.00 0.00 H new ATOM 865 N PRO A 74 11.778 -2.023 1.044 1.00 0.00 N ATOM 866 CA PRO A 74 10.930 -2.788 0.117 1.00 0.00 C ATOM 867 C PRO A 74 9.474 -2.339 0.132 1.00 0.00 C ATOM 868 O PRO A 74 8.866 -2.223 1.194 1.00 0.00 O ATOM 869 CB PRO A 74 11.023 -4.210 0.667 1.00 0.00 C ATOM 870 CG PRO A 74 12.336 -4.254 1.351 1.00 0.00 C ATOM 871 CD PRO A 74 12.475 -2.909 1.992 1.00 0.00 C ATOM 0 HA PRO A 74 11.258 -2.668 -0.915 1.00 0.00 H new ATOM 0 HB2 PRO A 74 10.207 -4.423 1.358 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.966 -4.950 -0.132 1.00 0.00 H new ATOM 0 HG2 PRO A 74 12.370 -5.052 2.093 1.00 0.00 H new ATOM 0 HG3 PRO A 74 13.145 -4.442 0.645 1.00 0.00 H new ATOM 0 HD2 PRO A 74 12.018 -2.883 2.981 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.520 -2.626 2.116 1.00 0.00 H new ATOM 879 N ALA A 75 8.914 -2.103 -1.045 1.00 0.00 N ATOM 880 CA ALA A 75 7.497 -1.773 -1.133 1.00 0.00 C ATOM 881 C ALA A 75 6.777 -2.704 -2.105 1.00 0.00 C ATOM 882 O ALA A 75 7.403 -3.339 -2.955 1.00 0.00 O ATOM 883 CB ALA A 75 7.302 -0.320 -1.534 1.00 0.00 C ATOM 0 H ALA A 75 9.407 -2.132 -1.938 1.00 0.00 H new ATOM 0 HA ALA A 75 7.059 -1.914 -0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.236 -0.099 -1.593 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.767 0.328 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.763 -0.146 -2.506 1.00 0.00 H new ATOM 889 N LYS A 76 5.464 -2.791 -1.957 1.00 0.00 N ATOM 890 CA LYS A 76 4.646 -3.661 -2.791 1.00 0.00 C ATOM 891 C LYS A 76 3.396 -2.917 -3.244 1.00 0.00 C ATOM 892 O LYS A 76 2.613 -2.459 -2.412 1.00 0.00 O ATOM 893 CB LYS A 76 4.228 -4.911 -2.003 1.00 0.00 C ATOM 894 CG LYS A 76 5.359 -5.626 -1.312 1.00 0.00 C ATOM 895 CD LYS A 76 5.982 -6.657 -2.213 1.00 0.00 C ATOM 896 CE LYS A 76 6.968 -7.509 -1.453 1.00 0.00 C ATOM 897 NZ LYS A 76 6.505 -7.817 -0.073 1.00 0.00 N ATOM 0 H LYS A 76 4.937 -2.264 -1.260 1.00 0.00 H new ATOM 0 HA LYS A 76 5.232 -3.960 -3.660 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.488 -4.623 -1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 76 3.739 -5.607 -2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 76 6.115 -4.904 -1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 76 4.989 -6.107 -0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 76 5.204 -7.289 -2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 76 6.486 -6.163 -3.044 1.00 0.00 H new ATOM 0 HE2 LYS A 76 7.132 -8.440 -1.995 1.00 0.00 H new ATOM 0 HE3 LYS A 76 7.928 -6.994 -1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.061 -8.607 0.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 6.630 -6.979 0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.499 -8.080 -0.095 1.00 0.00 H new ATOM 911 N CYS A 77 3.211 -2.790 -4.550 1.00 0.00 N ATOM 912 CA CYS A 77 2.015 -2.137 -5.068 1.00 0.00 C ATOM 913 C CYS A 77 1.261 -3.064 -6.012 1.00 0.00 C ATOM 914 O CYS A 77 1.533 -3.110 -7.214 1.00 0.00 O ATOM 915 CB CYS A 77 2.370 -0.834 -5.780 1.00 0.00 C ATOM 916 SG CYS A 77 3.238 0.359 -4.720 1.00 0.00 S ATOM 0 H CYS A 77 3.861 -3.124 -5.261 1.00 0.00 H new ATOM 0 HA CYS A 77 1.369 -1.902 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.994 -1.060 -6.645 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.456 -0.375 -6.157 1.00 0.00 H new ATOM 921 N CYS A 78 0.313 -3.802 -5.463 1.00 0.00 N ATOM 922 CA CYS A 78 -0.443 -4.778 -6.231 1.00 0.00 C ATOM 923 C CYS A 78 -1.886 -4.322 -6.413 1.00 0.00 C ATOM 924 O CYS A 78 -2.365 -3.461 -5.677 1.00 0.00 O ATOM 925 CB CYS A 78 -0.388 -6.131 -5.530 1.00 0.00 C ATOM 926 SG CYS A 78 -0.739 -6.040 -3.748 1.00 0.00 S ATOM 0 H CYS A 78 0.046 -3.744 -4.480 1.00 0.00 H new ATOM 0 HA CYS A 78 0.002 -4.873 -7.221 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -1.105 -6.804 -6.000 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.600 -6.567 -5.676 1.00 0.00 H new ATOM 931 N CYS A 79 -2.564 -4.879 -7.408 1.00 0.00 N ATOM 932 CA CYS A 79 -3.937 -4.483 -7.674 1.00 0.00 C ATOM 933 C CYS A 79 -4.887 -5.612 -7.301 1.00 0.00 C ATOM 934 O CYS A 79 -5.006 -6.604 -8.016 1.00 0.00 O ATOM 935 CB CYS A 79 -4.114 -4.096 -9.143 1.00 0.00 C ATOM 936 SG CYS A 79 -5.763 -3.488 -9.568 1.00 0.00 S ATOM 0 H CYS A 79 -2.192 -5.594 -8.033 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.172 -3.611 -7.064 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -3.382 -3.328 -9.393 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.890 -4.964 -9.763 1.00 0.00 H new ATOM 0 HG CYS A 79 -5.838 -2.217 -9.305 1.00 0.00 H new ATOM 942 N GLU A 80 -5.525 -5.445 -6.158 1.00 0.00 N ATOM 943 CA GLU A 80 -6.449 -6.421 -5.602 1.00 0.00 C ATOM 944 C GLU A 80 -7.057 -5.804 -4.358 1.00 0.00 C ATOM 945 O GLU A 80 -6.384 -5.015 -3.683 1.00 0.00 O ATOM 946 CB GLU A 80 -5.710 -7.719 -5.235 1.00 0.00 C ATOM 947 CG GLU A 80 -6.597 -8.790 -4.615 1.00 0.00 C ATOM 948 CD GLU A 80 -5.848 -9.678 -3.637 1.00 0.00 C ATOM 949 OE1 GLU A 80 -4.804 -10.248 -4.012 1.00 0.00 O ATOM 950 OE2 GLU A 80 -6.289 -9.791 -2.476 1.00 0.00 O ATOM 0 H GLU A 80 -5.415 -4.613 -5.578 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.219 -6.673 -6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.244 -8.125 -6.133 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -4.906 -7.481 -4.538 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.431 -8.312 -4.100 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.022 -9.407 -5.407 1.00 0.00 H new ATOM 957 N ASP A 81 -8.310 -6.115 -4.051 1.00 0.00 N ATOM 958 CA ASP A 81 -8.863 -5.572 -2.823 1.00 0.00 C ATOM 959 C ASP A 81 -8.099 -6.119 -1.649 1.00 0.00 C ATOM 960 O ASP A 81 -7.802 -7.309 -1.590 1.00 0.00 O ATOM 961 CB ASP A 81 -10.344 -5.888 -2.614 1.00 0.00 C ATOM 962 CG ASP A 81 -11.259 -5.168 -3.584 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.186 -3.921 -3.672 1.00 0.00 O ATOM 964 OD2 ASP A 81 -12.094 -5.835 -4.229 1.00 0.00 O ATOM 0 H ASP A 81 -8.932 -6.707 -4.602 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.771 -4.489 -2.905 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.496 -6.963 -2.714 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.624 -5.620 -1.595 1.00 0.00 H new ATOM 969 N LEU A 82 -7.770 -5.235 -0.728 1.00 0.00 N ATOM 970 CA LEU A 82 -7.143 -5.620 0.523 1.00 0.00 C ATOM 971 C LEU A 82 -5.758 -6.214 0.258 1.00 0.00 C ATOM 972 O LEU A 82 -5.204 -6.910 1.108 1.00 0.00 O ATOM 973 CB LEU A 82 -8.023 -6.637 1.288 1.00 0.00 C ATOM 974 CG LEU A 82 -9.524 -6.299 1.440 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.785 -4.800 1.433 1.00 0.00 C ATOM 976 CD2 LEU A 82 -10.361 -7.021 0.398 1.00 0.00 C ATOM 0 H LEU A 82 -7.929 -4.232 -0.824 1.00 0.00 H new ATOM 0 HA LEU A 82 -7.034 -4.729 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.943 -7.600 0.783 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -7.603 -6.764 2.286 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.833 -6.661 2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.854 -4.616 1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -9.250 -4.334 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.438 -4.375 0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -11.411 -6.762 0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -10.038 -6.722 -0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -10.235 -8.098 0.512 1.00 0.00 H new ATOM 988 N CYS A 83 -5.198 -5.905 -0.917 1.00 0.00 N ATOM 989 CA CYS A 83 -3.939 -6.520 -1.337 1.00 0.00 C ATOM 990 C CYS A 83 -2.790 -6.109 -0.428 1.00 0.00 C ATOM 991 O CYS A 83 -1.985 -6.943 -0.024 1.00 0.00 O ATOM 992 CB CYS A 83 -3.606 -6.153 -2.784 1.00 0.00 C ATOM 993 SG CYS A 83 -2.357 -7.239 -3.541 1.00 0.00 S ATOM 0 H CYS A 83 -5.592 -5.242 -1.584 1.00 0.00 H new ATOM 0 HA CYS A 83 -4.069 -7.600 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.518 -6.192 -3.379 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.248 -5.124 -2.816 1.00 0.00 H new ATOM 998 N ASN A 84 -2.698 -4.820 -0.123 1.00 0.00 N ATOM 999 CA ASN A 84 -1.692 -4.379 0.833 1.00 0.00 C ATOM 1000 C ASN A 84 -2.081 -4.850 2.235 1.00 0.00 C ATOM 1001 O ASN A 84 -3.073 -4.402 2.810 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.477 -2.852 0.775 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.675 -2.011 1.196 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.879 -2.534 1.041 1.00 0.00 O flip ATOM 1005 ND2 ASN A 84 -2.513 -0.888 1.656 1.00 0.00 N flip ATOM 0 H ASN A 84 -3.288 -4.083 -0.510 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.735 -4.829 0.569 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.631 -2.596 1.413 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.202 -2.579 -0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -1.571 -0.512 1.763 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -3.320 -0.329 1.932 1.00 0.00 H new