USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 453 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 70 CYS SG : rot 158:sc= 2.93 USER MOD Set 1.2: A 72 HIS :FLIP no HD1:sc= -0.31 F(o=-1.1,f=-0.0032) USER MOD Set 1.3: A 73 CYS SG : rot -50:sc= 0.235 USER MOD Set 1.4: A 91 CYS SG : rot -131:sc= -0.593 USER MOD Set 1.5: A 94 HIS : no HE2:sc= -2.16! K(o=-0.0032!,f=-1.5) USER MOD Set 1.6: A 97 GLN : amide:sc= -0.0963 K(o=-0.0032,f=-2.1) USER MOD Set 2.1: A 43 CYS SG : rot -146:sc= 0.156 USER MOD Set 2.2: A 46 CYS SG : rot -102:sc= 0.81 USER MOD Set 2.3: A 64 HIS : no HE2:sc= -2.09 K(o=-4.7,f=-8.2) USER MOD Set 2.4: A 67 CYS SG : rot -27:sc= -3.59! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.0196 F(o=-1.1,f=-0.02) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0259) USER MOD Single : A 65 ASN : amide:sc= -0.0459 K(o=-0.046,f=-3.1!) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0567 USER MOD Single : A 69 CYS SG : rot 55:sc= 0.476 USER MOD Single : A 71 LYS NZ :NH3+ -164:sc=-0.00709 (180deg=-0.131) USER MOD Single : A 74 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.006) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 SER OG : rot -51:sc= 1.38 USER MOD Single : A 81 SER OG : rot 37:sc= 0.437 USER MOD Single : A 82 TYR OH : rot 36:sc= 0.454 USER MOD Single : A 86 HIS :FLIP no HE2:sc= -0.1 F(o=-0.91,f=-0.1) USER MOD Single : A 90 TYR OH : rot 130:sc= -0.0708 USER MOD Single : A 92 LYS NZ :NH3+ 141:sc= -0.521 (180deg=-2.38!) USER MOD Single : A 96 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 92 N GLU A 41 -15.903 1.408 1.720 1.00 0.35 N ATOM 93 CA GLU A 41 -14.792 2.264 2.098 1.00 0.17 C ATOM 94 C GLU A 41 -14.069 2.703 0.854 1.00 0.12 C ATOM 95 O GLU A 41 -14.203 2.074 -0.165 1.00 0.15 O ATOM 96 CB GLU A 41 -13.826 1.511 3.015 1.00 0.50 C ATOM 97 CG GLU A 41 -14.503 0.888 4.228 1.00 0.23 C ATOM 98 CD GLU A 41 -13.617 0.833 5.467 1.00 0.75 C ATOM 99 OE1 GLU A 41 -13.558 1.844 6.215 1.00 1.13 O ATOM 100 OE2 GLU A 41 -13.008 -0.216 5.753 1.00 1.27 O ATOM 0 HA GLU A 41 -15.174 3.133 2.635 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -13.330 0.727 2.443 1.00 0.50 H new ATOM 0 HB3 GLU A 41 -13.050 2.197 3.354 1.00 0.50 H new ATOM 0 HG2 GLU A 41 -15.403 1.456 4.462 1.00 0.23 H new ATOM 0 HG3 GLU A 41 -14.821 -0.123 3.975 1.00 0.23 H new ATOM 107 N THR A 42 -13.349 3.784 0.903 1.00 0.11 N ATOM 108 CA THR A 42 -12.625 4.185 -0.271 1.00 0.10 C ATOM 109 C THR A 42 -11.136 3.928 -0.040 1.00 0.09 C ATOM 110 O THR A 42 -10.645 3.990 1.091 1.00 0.11 O ATOM 111 CB THR A 42 -12.893 5.643 -0.650 1.00 0.13 C ATOM 112 OG1 THR A 42 -14.245 5.967 -0.264 1.00 0.15 O ATOM 113 CG2 THR A 42 -12.818 5.794 -2.163 1.00 0.14 C ATOM 0 H THR A 42 -13.246 4.390 1.717 1.00 0.11 H new ATOM 0 HA THR A 42 -12.971 3.591 -1.117 1.00 0.10 H new ATOM 0 HB THR A 42 -12.163 6.287 -0.160 1.00 0.13 H new ATOM 0 HG1 THR A 42 -14.437 6.899 -0.497 1.00 0.15 H new ATOM 0 HG21 THR A 42 -13.009 6.832 -2.435 1.00 0.14 H new ATOM 0 HG22 THR A 42 -11.826 5.505 -2.509 1.00 0.14 H new ATOM 0 HG23 THR A 42 -13.566 5.153 -2.630 1.00 0.14 H new ATOM 121 N CYS A 43 -10.454 3.620 -1.102 1.00 0.07 N ATOM 122 CA CYS A 43 -9.110 3.154 -1.068 1.00 0.06 C ATOM 123 C CYS A 43 -8.102 4.276 -1.147 1.00 0.09 C ATOM 124 O CYS A 43 -8.327 5.270 -1.803 1.00 0.11 O ATOM 125 CB CYS A 43 -8.967 2.179 -2.204 1.00 0.06 C ATOM 126 SG CYS A 43 -7.354 1.970 -2.914 1.00 0.08 S ATOM 0 H CYS A 43 -10.835 3.690 -2.045 1.00 0.07 H new ATOM 0 HA CYS A 43 -8.901 2.670 -0.114 1.00 0.06 H new ATOM 0 HB2 CYS A 43 -9.308 1.205 -1.855 1.00 0.06 H new ATOM 0 HB3 CYS A 43 -9.646 2.488 -2.999 1.00 0.06 H new ATOM 0 HG CYS A 43 -7.468 1.731 -4.187 1.00 0.08 H new ATOM 131 N ALA A 44 -7.001 4.117 -0.449 1.00 0.09 N ATOM 132 CA ALA A 44 -5.939 5.102 -0.467 1.00 0.12 C ATOM 133 C ALA A 44 -4.856 4.772 -1.487 1.00 0.12 C ATOM 134 O ALA A 44 -4.099 5.639 -1.890 1.00 0.14 O ATOM 135 CB ALA A 44 -5.320 5.210 0.894 1.00 0.13 C ATOM 0 H ALA A 44 -6.815 3.308 0.144 1.00 0.09 H new ATOM 0 HA ALA A 44 -6.389 6.052 -0.756 1.00 0.12 H new ATOM 0 HB1 ALA A 44 -4.522 5.952 0.873 1.00 0.13 H new ATOM 0 HB2 ALA A 44 -6.079 5.513 1.616 1.00 0.13 H new ATOM 0 HB3 ALA A 44 -4.908 4.243 1.184 1.00 0.13 H new ATOM 141 N ALA A 45 -4.806 3.527 -1.936 1.00 0.11 N ATOM 142 CA ALA A 45 -3.729 3.102 -2.809 1.00 0.12 C ATOM 143 C ALA A 45 -4.077 3.299 -4.280 1.00 0.13 C ATOM 144 O ALA A 45 -3.205 3.375 -5.128 1.00 0.14 O ATOM 145 CB ALA A 45 -3.367 1.665 -2.515 1.00 0.12 C ATOM 0 H ALA A 45 -5.490 2.804 -1.713 1.00 0.11 H new ATOM 0 HA ALA A 45 -2.861 3.730 -2.609 1.00 0.12 H new ATOM 0 HB1 ALA A 45 -2.557 1.352 -3.174 1.00 0.12 H new ATOM 0 HB2 ALA A 45 -3.045 1.576 -1.477 1.00 0.12 H new ATOM 0 HB3 ALA A 45 -4.237 1.029 -2.681 1.00 0.12 H new ATOM 151 N CYS A 46 -5.353 3.362 -4.572 1.00 0.12 N ATOM 152 CA CYS A 46 -5.806 3.577 -5.929 1.00 0.13 C ATOM 153 C CYS A 46 -7.046 4.484 -5.990 1.00 0.13 C ATOM 154 O CYS A 46 -7.566 4.758 -7.063 1.00 0.14 O ATOM 155 CB CYS A 46 -5.967 2.228 -6.691 1.00 0.12 C ATOM 156 SG CYS A 46 -7.514 1.299 -6.482 1.00 0.11 S ATOM 0 H CYS A 46 -6.102 3.267 -3.886 1.00 0.12 H new ATOM 0 HA CYS A 46 -5.031 4.129 -6.461 1.00 0.13 H new ATOM 0 HB2 CYS A 46 -5.842 2.430 -7.755 1.00 0.12 H new ATOM 0 HB3 CYS A 46 -5.146 1.577 -6.392 1.00 0.12 H new ATOM 0 HG CYS A 46 -7.317 0.307 -5.665 1.00 0.11 H new ATOM 161 N GLN A 47 -7.469 4.978 -4.801 1.00 0.12 N ATOM 162 CA GLN A 47 -8.615 5.893 -4.630 1.00 0.13 C ATOM 163 C GLN A 47 -9.907 5.465 -5.319 1.00 0.12 C ATOM 164 O GLN A 47 -10.627 6.273 -5.890 1.00 0.14 O ATOM 165 CB GLN A 47 -8.255 7.302 -4.975 1.00 0.15 C ATOM 166 CG GLN A 47 -7.171 7.864 -4.082 1.00 0.15 C ATOM 167 CD GLN A 47 -6.649 9.215 -4.531 1.00 0.19 C ATOM 168 OE1 GLN A 47 -6.617 9.455 -5.817 1.00 1.04 O flip ATOM 169 NE2 GLN A 47 -6.242 10.038 -3.711 1.00 1.17 N flip ATOM 0 H GLN A 47 -7.012 4.745 -3.920 1.00 0.12 H new ATOM 0 HA GLN A 47 -8.842 5.836 -3.565 1.00 0.13 H new ATOM 0 HB2 GLN A 47 -7.923 7.344 -6.012 1.00 0.15 H new ATOM 0 HB3 GLN A 47 -9.144 7.929 -4.899 1.00 0.15 H new ATOM 0 HG2 GLN A 47 -7.559 7.954 -3.067 1.00 0.15 H new ATOM 0 HG3 GLN A 47 -6.341 7.158 -4.045 1.00 0.15 H new ATOM 0 HE21 GLN A 47 -6.278 9.826 -2.714 1.00 1.17 H new ATOM 0 HE22 GLN A 47 -5.868 10.932 -4.029 1.00 1.17 H new ATOM 178 N LYS A 48 -10.187 4.208 -5.247 1.00 0.11 N ATOM 179 CA LYS A 48 -11.385 3.640 -5.799 1.00 0.11 C ATOM 180 C LYS A 48 -12.129 3.045 -4.651 1.00 0.09 C ATOM 181 O LYS A 48 -11.509 2.692 -3.649 1.00 0.07 O ATOM 182 CB LYS A 48 -11.031 2.556 -6.817 1.00 0.12 C ATOM 183 CG LYS A 48 -10.174 3.040 -7.984 1.00 0.14 C ATOM 184 CD LYS A 48 -10.842 4.149 -8.794 1.00 0.17 C ATOM 185 CE LYS A 48 -12.156 3.694 -9.407 1.00 0.21 C ATOM 186 NZ LYS A 48 -12.798 4.764 -10.198 1.00 1.20 N ATOM 0 H LYS A 48 -9.580 3.525 -4.794 1.00 0.11 H new ATOM 0 HA LYS A 48 -11.983 4.392 -6.314 1.00 0.11 H new ATOM 0 HB2 LYS A 48 -10.503 1.752 -6.304 1.00 0.12 H new ATOM 0 HB3 LYS A 48 -11.954 2.131 -7.212 1.00 0.12 H new ATOM 0 HG2 LYS A 48 -9.219 3.401 -7.601 1.00 0.14 H new ATOM 0 HG3 LYS A 48 -9.956 2.198 -8.641 1.00 0.14 H new ATOM 0 HD2 LYS A 48 -11.021 5.010 -8.150 1.00 0.17 H new ATOM 0 HD3 LYS A 48 -10.167 4.477 -9.585 1.00 0.17 H new ATOM 0 HE2 LYS A 48 -11.978 2.829 -10.045 1.00 0.21 H new ATOM 0 HE3 LYS A 48 -12.833 3.372 -8.616 1.00 0.21 H new ATOM 0 HZ1 LYS A 48 -13.691 4.412 -10.598 1.00 1.20 H new ATOM 0 HZ2 LYS A 48 -12.992 5.581 -9.584 1.00 1.20 H new ATOM 0 HZ3 LYS A 48 -12.163 5.054 -10.969 1.00 1.20 H new ATOM 200 N THR A 49 -13.417 2.992 -4.732 1.00 0.11 N ATOM 201 CA THR A 49 -14.195 2.438 -3.668 1.00 0.10 C ATOM 202 C THR A 49 -13.955 0.934 -3.533 1.00 0.09 C ATOM 203 O THR A 49 -14.055 0.176 -4.520 1.00 0.10 O ATOM 204 CB THR A 49 -15.657 2.702 -3.884 1.00 0.13 C ATOM 205 OG1 THR A 49 -15.825 4.041 -4.383 1.00 0.14 O ATOM 206 CG2 THR A 49 -16.385 2.585 -2.582 1.00 0.14 C ATOM 0 H THR A 49 -13.958 3.327 -5.529 1.00 0.11 H new ATOM 0 HA THR A 49 -13.880 2.923 -2.744 1.00 0.10 H new ATOM 0 HB THR A 49 -16.053 1.979 -4.597 1.00 0.13 H new ATOM 0 HG1 THR A 49 -16.778 4.219 -4.528 1.00 0.14 H new ATOM 0 HG21 THR A 49 -17.446 2.777 -2.740 1.00 0.14 H new ATOM 0 HG22 THR A 49 -16.254 1.580 -2.181 1.00 0.14 H new ATOM 0 HG23 THR A 49 -15.986 3.313 -1.875 1.00 0.14 H new ATOM 214 N VAL A 50 -13.634 0.526 -2.333 1.00 0.07 N ATOM 215 CA VAL A 50 -13.333 -0.829 -2.027 1.00 0.07 C ATOM 216 C VAL A 50 -14.598 -1.472 -1.565 1.00 0.08 C ATOM 217 O VAL A 50 -15.345 -0.886 -0.767 1.00 0.08 O ATOM 218 CB VAL A 50 -12.310 -0.964 -0.866 1.00 0.06 C ATOM 219 CG1 VAL A 50 -11.432 -2.151 -1.099 1.00 0.06 C ATOM 220 CG2 VAL A 50 -11.497 0.289 -0.668 1.00 0.06 C ATOM 0 H VAL A 50 -13.576 1.150 -1.528 1.00 0.07 H new ATOM 0 HA VAL A 50 -12.908 -1.290 -2.919 1.00 0.07 H new ATOM 0 HB VAL A 50 -12.870 -1.113 0.057 1.00 0.06 H new ATOM 0 HG11 VAL A 50 -10.717 -2.240 -0.281 1.00 0.06 H new ATOM 0 HG12 VAL A 50 -12.043 -3.052 -1.146 1.00 0.06 H new ATOM 0 HG13 VAL A 50 -10.895 -2.027 -2.039 1.00 0.06 H new ATOM 0 HG21 VAL A 50 -10.797 0.143 0.155 1.00 0.06 H new ATOM 0 HG22 VAL A 50 -10.943 0.511 -1.580 1.00 0.06 H new ATOM 0 HG23 VAL A 50 -12.162 1.121 -0.435 1.00 0.06 H new ATOM 230 N TYR A 51 -14.872 -2.624 -2.047 1.00 0.09 N ATOM 231 CA TYR A 51 -16.033 -3.315 -1.618 1.00 0.11 C ATOM 232 C TYR A 51 -15.611 -4.254 -0.501 1.00 0.10 C ATOM 233 O TYR A 51 -14.432 -4.605 -0.438 1.00 0.10 O ATOM 234 CB TYR A 51 -16.703 -3.990 -2.817 1.00 0.14 C ATOM 235 CG TYR A 51 -17.023 -2.981 -3.899 1.00 0.23 C ATOM 236 CD1 TYR A 51 -17.751 -1.854 -3.595 1.00 0.21 C ATOM 237 CD2 TYR A 51 -16.574 -3.140 -5.202 1.00 0.43 C ATOM 238 CE1 TYR A 51 -18.032 -0.902 -4.543 1.00 0.32 C ATOM 239 CE2 TYR A 51 -16.854 -2.194 -6.169 1.00 0.57 C ATOM 240 CZ TYR A 51 -17.582 -1.074 -5.830 1.00 0.50 C ATOM 241 OH TYR A 51 -17.844 -0.113 -6.775 1.00 0.64 O ATOM 0 H TYR A 51 -14.308 -3.113 -2.742 1.00 0.09 H new ATOM 0 HA TYR A 51 -16.797 -2.652 -1.211 1.00 0.11 H new ATOM 0 HB2 TYR A 51 -16.046 -4.762 -3.218 1.00 0.14 H new ATOM 0 HB3 TYR A 51 -17.619 -4.486 -2.495 1.00 0.14 H new ATOM 0 HD1 TYR A 51 -18.110 -1.715 -2.586 1.00 0.21 H new ATOM 0 HD2 TYR A 51 -15.998 -4.015 -5.464 1.00 0.43 H new ATOM 0 HE1 TYR A 51 -18.603 -0.024 -4.279 1.00 0.32 H new ATOM 0 HE2 TYR A 51 -16.505 -2.331 -7.182 1.00 0.57 H new ATOM 0 HH TYR A 51 -17.457 -0.384 -7.634 1.00 0.64 H new ATOM 251 N PRO A 52 -16.540 -4.665 0.392 1.00 0.11 N ATOM 252 CA PRO A 52 -16.215 -5.421 1.625 1.00 0.12 C ATOM 253 C PRO A 52 -15.237 -6.600 1.447 1.00 0.15 C ATOM 254 O PRO A 52 -14.368 -6.814 2.290 1.00 0.16 O ATOM 255 CB PRO A 52 -17.570 -5.920 2.085 1.00 0.14 C ATOM 256 CG PRO A 52 -18.535 -4.895 1.611 1.00 0.14 C ATOM 257 CD PRO A 52 -17.998 -4.389 0.304 1.00 0.13 C ATOM 0 HA PRO A 52 -15.689 -4.780 2.332 1.00 0.12 H new ATOM 0 HB2 PRO A 52 -17.795 -6.899 1.663 1.00 0.14 H new ATOM 0 HB3 PRO A 52 -17.605 -6.025 3.169 1.00 0.14 H new ATOM 0 HG2 PRO A 52 -19.529 -5.325 1.484 1.00 0.14 H new ATOM 0 HG3 PRO A 52 -18.629 -4.084 2.334 1.00 0.14 H new ATOM 0 HD2 PRO A 52 -18.453 -4.904 -0.542 1.00 0.13 H new ATOM 0 HD3 PRO A 52 -18.197 -3.325 0.174 1.00 0.13 H new ATOM 265 N MET A 53 -15.339 -7.309 0.343 1.00 0.17 N ATOM 266 CA MET A 53 -14.469 -8.449 0.081 1.00 0.21 C ATOM 267 C MET A 53 -13.019 -8.014 -0.207 1.00 0.17 C ATOM 268 O MET A 53 -12.066 -8.661 0.240 1.00 0.19 O ATOM 269 CB MET A 53 -15.013 -9.272 -1.080 1.00 0.27 C ATOM 270 CG MET A 53 -14.219 -10.531 -1.365 1.00 0.35 C ATOM 271 SD MET A 53 -14.843 -11.439 -2.803 1.00 0.46 S ATOM 272 CE MET A 53 -13.706 -12.829 -2.841 1.00 1.58 C ATOM 0 H MET A 53 -16.018 -7.119 -0.394 1.00 0.17 H new ATOM 0 HA MET A 53 -14.454 -9.063 0.982 1.00 0.21 H new ATOM 0 HB2 MET A 53 -16.046 -9.546 -0.866 1.00 0.27 H new ATOM 0 HB3 MET A 53 -15.027 -8.652 -1.977 1.00 0.27 H new ATOM 0 HG2 MET A 53 -13.175 -10.267 -1.532 1.00 0.35 H new ATOM 0 HG3 MET A 53 -14.248 -11.180 -0.490 1.00 0.35 H new ATOM 0 HE1 MET A 53 -13.959 -13.484 -3.675 1.00 1.58 H new ATOM 0 HE2 MET A 53 -12.687 -12.462 -2.964 1.00 1.58 H new ATOM 0 HE3 MET A 53 -13.781 -13.386 -1.907 1.00 1.58 H new ATOM 282 N GLU A 54 -12.857 -6.892 -0.885 1.00 0.14 N ATOM 283 CA GLU A 54 -11.532 -6.428 -1.295 1.00 0.12 C ATOM 284 C GLU A 54 -10.961 -5.512 -0.238 1.00 0.09 C ATOM 285 O GLU A 54 -9.756 -5.268 -0.195 1.00 0.08 O ATOM 286 CB GLU A 54 -11.648 -5.633 -2.587 1.00 0.12 C ATOM 287 CG GLU A 54 -12.335 -6.360 -3.709 1.00 0.16 C ATOM 288 CD GLU A 54 -12.509 -5.478 -4.907 1.00 0.19 C ATOM 289 OE1 GLU A 54 -13.481 -4.685 -4.934 1.00 0.26 O ATOM 290 OE2 GLU A 54 -11.700 -5.563 -5.841 1.00 0.19 O ATOM 0 H GLU A 54 -13.623 -6.281 -1.166 1.00 0.14 H new ATOM 0 HA GLU A 54 -10.886 -7.295 -1.435 1.00 0.12 H new ATOM 0 HB2 GLU A 54 -12.191 -4.710 -2.383 1.00 0.12 H new ATOM 0 HB3 GLU A 54 -10.648 -5.349 -2.914 1.00 0.12 H new ATOM 0 HG2 GLU A 54 -11.753 -7.240 -3.985 1.00 0.16 H new ATOM 0 HG3 GLU A 54 -13.309 -6.715 -3.372 1.00 0.16 H new ATOM 297 N ARG A 55 -11.850 -5.016 0.606 1.00 0.09 N ATOM 298 CA ARG A 55 -11.527 -4.092 1.668 1.00 0.08 C ATOM 299 C ARG A 55 -10.595 -4.706 2.700 1.00 0.08 C ATOM 300 O ARG A 55 -10.973 -5.541 3.552 1.00 0.10 O ATOM 301 CB ARG A 55 -12.815 -3.493 2.257 1.00 0.10 C ATOM 302 CG ARG A 55 -12.740 -2.987 3.658 1.00 0.16 C ATOM 303 CD ARG A 55 -14.129 -3.054 4.280 1.00 0.29 C ATOM 304 NE ARG A 55 -14.163 -2.545 5.636 1.00 0.45 N ATOM 305 CZ ARG A 55 -14.818 -3.102 6.669 1.00 0.81 C ATOM 306 NH1 ARG A 55 -15.461 -4.266 6.523 1.00 1.29 N ATOM 307 NH2 ARG A 55 -14.815 -2.496 7.850 1.00 0.89 N ATOM 0 H ARG A 55 -12.841 -5.254 0.566 1.00 0.09 H new ATOM 0 HA ARG A 55 -10.957 -3.261 1.253 1.00 0.08 H new ATOM 0 HB2 ARG A 55 -13.132 -2.671 1.615 1.00 0.10 H new ATOM 0 HB3 ARG A 55 -13.595 -4.253 2.211 1.00 0.10 H new ATOM 0 HG2 ARG A 55 -12.038 -3.585 4.238 1.00 0.16 H new ATOM 0 HG3 ARG A 55 -12.371 -1.962 3.670 1.00 0.16 H new ATOM 0 HD2 ARG A 55 -14.825 -2.483 3.665 1.00 0.29 H new ATOM 0 HD3 ARG A 55 -14.474 -4.088 4.276 1.00 0.29 H new ATOM 0 HE ARG A 55 -13.644 -1.687 5.823 1.00 0.45 H new ATOM 0 HH11 ARG A 55 -15.458 -4.741 5.620 1.00 1.29 H new ATOM 0 HH12 ARG A 55 -15.955 -4.679 7.314 1.00 1.29 H new ATOM 0 HH21 ARG A 55 -14.318 -1.613 7.969 1.00 0.89 H new ATOM 0 HH22 ARG A 55 -15.310 -2.913 8.638 1.00 0.89 H new ATOM 321 N LEU A 56 -9.395 -4.324 2.549 1.00 0.08 N ATOM 322 CA LEU A 56 -8.288 -4.691 3.352 1.00 0.09 C ATOM 323 C LEU A 56 -7.757 -3.432 4.008 1.00 0.10 C ATOM 324 O LEU A 56 -7.987 -2.327 3.521 1.00 0.11 O ATOM 325 CB LEU A 56 -7.228 -5.363 2.426 1.00 0.11 C ATOM 326 CG LEU A 56 -5.842 -5.734 3.003 1.00 0.10 C ATOM 327 CD1 LEU A 56 -5.232 -6.802 2.154 1.00 0.11 C ATOM 328 CD2 LEU A 56 -4.899 -4.542 2.957 1.00 0.14 C ATOM 0 H LEU A 56 -9.129 -3.690 1.796 1.00 0.08 H new ATOM 0 HA LEU A 56 -8.555 -5.400 4.135 1.00 0.09 H new ATOM 0 HB2 LEU A 56 -7.672 -6.276 2.029 1.00 0.11 H new ATOM 0 HB3 LEU A 56 -7.062 -4.695 1.580 1.00 0.11 H new ATOM 0 HG LEU A 56 -5.982 -6.062 4.033 1.00 0.10 H new ATOM 0 HD11 LEU A 56 -4.254 -7.070 2.553 1.00 0.11 H new ATOM 0 HD12 LEU A 56 -5.877 -7.680 2.155 1.00 0.11 H new ATOM 0 HD13 LEU A 56 -5.119 -6.436 1.134 1.00 0.11 H new ATOM 0 HD21 LEU A 56 -3.931 -4.828 3.368 1.00 0.14 H new ATOM 0 HD22 LEU A 56 -4.773 -4.217 1.924 1.00 0.14 H new ATOM 0 HD23 LEU A 56 -5.316 -3.725 3.546 1.00 0.14 H new ATOM 340 N VAL A 57 -7.093 -3.587 5.100 1.00 0.12 N ATOM 341 CA VAL A 57 -6.497 -2.481 5.761 1.00 0.14 C ATOM 342 C VAL A 57 -5.019 -2.755 6.048 1.00 0.16 C ATOM 343 O VAL A 57 -4.672 -3.616 6.870 1.00 0.21 O ATOM 344 CB VAL A 57 -7.290 -2.076 7.044 1.00 0.17 C ATOM 345 CG1 VAL A 57 -7.556 -3.265 7.958 1.00 0.17 C ATOM 346 CG2 VAL A 57 -6.571 -0.977 7.795 1.00 0.22 C ATOM 0 H VAL A 57 -6.948 -4.486 5.560 1.00 0.12 H new ATOM 0 HA VAL A 57 -6.544 -1.621 5.092 1.00 0.14 H new ATOM 0 HB VAL A 57 -8.259 -1.700 6.715 1.00 0.17 H new ATOM 0 HG11 VAL A 57 -8.110 -2.932 8.836 1.00 0.17 H new ATOM 0 HG12 VAL A 57 -8.141 -4.012 7.422 1.00 0.17 H new ATOM 0 HG13 VAL A 57 -6.608 -3.702 8.271 1.00 0.17 H new ATOM 0 HG21 VAL A 57 -7.142 -0.711 8.685 1.00 0.22 H new ATOM 0 HG22 VAL A 57 -5.581 -1.325 8.089 1.00 0.22 H new ATOM 0 HG23 VAL A 57 -6.472 -0.102 7.153 1.00 0.22 H new ATOM 356 N ALA A 58 -4.150 -2.077 5.334 1.00 0.15 N ATOM 357 CA ALA A 58 -2.737 -2.215 5.585 1.00 0.18 C ATOM 358 C ALA A 58 -2.286 -0.920 6.186 1.00 0.22 C ATOM 359 O ALA A 58 -2.637 0.132 5.663 1.00 0.23 O ATOM 360 CB ALA A 58 -1.972 -2.480 4.264 1.00 0.19 C ATOM 0 H ALA A 58 -4.394 -1.431 4.583 1.00 0.15 H new ATOM 0 HA ALA A 58 -2.540 -3.055 6.251 1.00 0.18 H new ATOM 0 HB1 ALA A 58 -0.907 -2.581 4.474 1.00 0.19 H new ATOM 0 HB2 ALA A 58 -2.341 -3.399 3.808 1.00 0.19 H new ATOM 0 HB3 ALA A 58 -2.129 -1.647 3.579 1.00 0.19 H new ATOM 366 N ASP A 59 -1.483 -0.979 7.255 1.00 0.29 N ATOM 367 CA ASP A 59 -0.985 0.246 7.934 1.00 0.37 C ATOM 368 C ASP A 59 -2.103 1.236 8.261 1.00 0.53 C ATOM 369 O ASP A 59 -1.921 2.457 8.169 1.00 1.24 O ATOM 370 CB ASP A 59 0.127 0.946 7.148 1.00 0.33 C ATOM 371 CG ASP A 59 1.127 0.010 6.448 1.00 0.29 C ATOM 372 OD1 ASP A 59 0.772 -0.685 5.484 1.00 0.40 O ATOM 373 OD2 ASP A 59 2.303 -0.073 6.909 1.00 0.36 O ATOM 0 H ASP A 59 -1.160 -1.851 7.674 1.00 0.29 H new ATOM 0 HA ASP A 59 -0.562 -0.104 8.876 1.00 0.37 H new ATOM 0 HB2 ASP A 59 -0.331 1.589 6.396 1.00 0.33 H new ATOM 0 HB3 ASP A 59 0.678 1.595 7.829 1.00 0.33 H new ATOM 378 N LYS A 60 -3.257 0.691 8.615 1.00 0.32 N ATOM 379 CA LYS A 60 -4.477 1.432 8.932 1.00 0.28 C ATOM 380 C LYS A 60 -5.076 2.182 7.696 1.00 0.21 C ATOM 381 O LYS A 60 -6.108 2.852 7.777 1.00 0.23 O ATOM 382 CB LYS A 60 -4.281 2.316 10.167 1.00 0.32 C ATOM 383 CG LYS A 60 -5.519 3.041 10.639 1.00 0.35 C ATOM 384 CD LYS A 60 -5.287 3.701 11.970 1.00 0.59 C ATOM 385 CE LYS A 60 -6.431 4.637 12.341 1.00 1.67 C ATOM 386 NZ LYS A 60 -7.742 3.955 12.383 1.00 2.54 N ATOM 0 H LYS A 60 -3.378 -0.319 8.694 1.00 0.32 H new ATOM 0 HA LYS A 60 -5.244 0.704 9.197 1.00 0.28 H new ATOM 0 HB2 LYS A 60 -3.909 1.696 10.983 1.00 0.32 H new ATOM 0 HB3 LYS A 60 -3.508 3.053 9.948 1.00 0.32 H new ATOM 0 HG2 LYS A 60 -5.807 3.792 9.903 1.00 0.35 H new ATOM 0 HG3 LYS A 60 -6.348 2.338 10.718 1.00 0.35 H new ATOM 0 HD2 LYS A 60 -5.177 2.938 12.740 1.00 0.59 H new ATOM 0 HD3 LYS A 60 -4.353 4.262 11.940 1.00 0.59 H new ATOM 0 HE2 LYS A 60 -6.228 5.083 13.315 1.00 1.67 H new ATOM 0 HE3 LYS A 60 -6.475 5.453 11.620 1.00 1.67 H new ATOM 0 HZ1 LYS A 60 -8.468 4.618 12.722 1.00 2.54 H new ATOM 0 HZ2 LYS A 60 -7.993 3.625 11.429 1.00 2.54 H new ATOM 0 HZ3 LYS A 60 -7.689 3.141 13.028 1.00 2.54 H new ATOM 400 N LEU A 61 -4.453 2.035 6.558 1.00 0.17 N ATOM 401 CA LEU A 61 -4.973 2.599 5.332 1.00 0.13 C ATOM 402 C LEU A 61 -5.933 1.576 4.705 1.00 0.10 C ATOM 403 O LEU A 61 -5.593 0.391 4.599 1.00 0.10 O ATOM 404 CB LEU A 61 -3.823 2.884 4.391 1.00 0.16 C ATOM 405 CG LEU A 61 -2.671 3.719 4.973 1.00 0.19 C ATOM 406 CD1 LEU A 61 -1.531 3.804 3.988 1.00 0.19 C ATOM 407 CD2 LEU A 61 -3.139 5.113 5.357 1.00 0.23 C ATOM 0 H LEU A 61 -3.576 1.525 6.450 1.00 0.17 H new ATOM 0 HA LEU A 61 -5.504 3.530 5.528 1.00 0.13 H new ATOM 0 HB2 LEU A 61 -3.418 1.933 4.045 1.00 0.16 H new ATOM 0 HB3 LEU A 61 -4.215 3.401 3.515 1.00 0.16 H new ATOM 0 HG LEU A 61 -2.321 3.220 5.876 1.00 0.19 H new ATOM 0 HD11 LEU A 61 -0.724 4.399 4.416 1.00 0.19 H new ATOM 0 HD12 LEU A 61 -1.165 2.801 3.767 1.00 0.19 H new ATOM 0 HD13 LEU A 61 -1.879 4.274 3.068 1.00 0.19 H new ATOM 0 HD21 LEU A 61 -2.301 5.678 5.765 1.00 0.23 H new ATOM 0 HD22 LEU A 61 -3.525 5.623 4.475 1.00 0.23 H new ATOM 0 HD23 LEU A 61 -3.926 5.039 6.107 1.00 0.23 H new ATOM 419 N ILE A 62 -7.109 2.005 4.289 1.00 0.09 N ATOM 420 CA ILE A 62 -8.096 1.064 3.790 1.00 0.07 C ATOM 421 C ILE A 62 -8.030 1.017 2.279 1.00 0.06 C ATOM 422 O ILE A 62 -8.119 2.064 1.608 1.00 0.06 O ATOM 423 CB ILE A 62 -9.544 1.457 4.164 1.00 0.08 C ATOM 424 CG1 ILE A 62 -9.676 1.910 5.624 1.00 0.20 C ATOM 425 CG2 ILE A 62 -10.433 0.273 3.933 1.00 0.11 C ATOM 426 CD1 ILE A 62 -9.378 0.854 6.661 1.00 0.46 C ATOM 0 H ILE A 62 -7.402 2.982 4.285 1.00 0.09 H new ATOM 0 HA ILE A 62 -7.861 0.102 4.246 1.00 0.07 H new ATOM 0 HB ILE A 62 -9.834 2.301 3.538 1.00 0.08 H new ATOM 0 HG12 ILE A 62 -9.005 2.754 5.787 1.00 0.20 H new ATOM 0 HG13 ILE A 62 -10.691 2.274 5.783 1.00 0.20 H new ATOM 0 HG21 ILE A 62 -11.459 0.533 4.192 1.00 0.11 H new ATOM 0 HG22 ILE A 62 -10.386 -0.018 2.884 1.00 0.11 H new ATOM 0 HG23 ILE A 62 -10.101 -0.558 4.555 1.00 0.11 H new ATOM 0 HD11 ILE A 62 -9.501 1.278 7.658 1.00 0.46 H new ATOM 0 HD12 ILE A 62 -10.065 0.017 6.536 1.00 0.46 H new ATOM 0 HD13 ILE A 62 -8.353 0.504 6.539 1.00 0.46 H new ATOM 438 N PHE A 63 -7.808 -0.166 1.750 1.00 0.05 N ATOM 439 CA PHE A 63 -7.728 -0.390 0.335 1.00 0.05 C ATOM 440 C PHE A 63 -7.930 -1.804 -0.138 1.00 0.04 C ATOM 441 O PHE A 63 -8.091 -2.719 0.645 1.00 0.05 O ATOM 442 CB PHE A 63 -6.531 0.279 -0.302 1.00 0.07 C ATOM 443 CG PHE A 63 -5.243 0.101 0.413 1.00 0.09 C ATOM 444 CD1 PHE A 63 -4.722 -1.133 0.759 1.00 0.11 C ATOM 445 CD2 PHE A 63 -4.553 1.218 0.750 1.00 0.10 C ATOM 446 CE1 PHE A 63 -3.521 -1.200 1.430 1.00 0.14 C ATOM 447 CE2 PHE A 63 -3.385 1.148 1.396 1.00 0.12 C ATOM 448 CZ PHE A 63 -2.850 -0.044 1.744 1.00 0.13 C ATOM 0 H PHE A 63 -7.677 -1.010 2.307 1.00 0.05 H new ATOM 0 HA PHE A 63 -8.619 0.116 -0.036 1.00 0.05 H new ATOM 0 HB2 PHE A 63 -6.419 -0.105 -1.316 1.00 0.07 H new ATOM 0 HB3 PHE A 63 -6.735 1.346 -0.386 1.00 0.07 H new ATOM 0 HD1 PHE A 63 -5.254 -2.038 0.505 1.00 0.11 H new ATOM 0 HD2 PHE A 63 -4.956 2.186 0.491 1.00 0.10 H new ATOM 0 HE1 PHE A 63 -3.108 -2.159 1.708 1.00 0.14 H new ATOM 0 HE2 PHE A 63 -2.860 2.059 1.644 1.00 0.12 H new ATOM 0 HZ PHE A 63 -1.904 -0.086 2.264 1.00 0.13 H new ATOM 458 N HIS A 64 -7.981 -1.932 -1.445 1.00 0.04 N ATOM 459 CA HIS A 64 -8.037 -3.201 -2.138 1.00 0.04 C ATOM 460 C HIS A 64 -6.705 -3.883 -1.941 1.00 0.06 C ATOM 461 O HIS A 64 -5.643 -3.252 -2.000 1.00 0.08 O ATOM 462 CB HIS A 64 -8.195 -2.968 -3.656 1.00 0.05 C ATOM 463 CG HIS A 64 -9.317 -2.082 -4.078 1.00 0.05 C ATOM 464 ND1 HIS A 64 -9.220 -0.693 -4.056 1.00 0.06 N ATOM 465 CD2 HIS A 64 -10.538 -2.425 -4.520 1.00 0.06 C ATOM 466 CE1 HIS A 64 -10.381 -0.250 -4.486 1.00 0.06 C ATOM 467 NE2 HIS A 64 -11.213 -1.262 -4.780 1.00 0.07 N ATOM 0 H HIS A 64 -7.985 -1.130 -2.076 1.00 0.04 H new ATOM 0 HA HIS A 64 -8.872 -3.789 -1.757 1.00 0.04 H new ATOM 0 HB2 HIS A 64 -7.265 -2.545 -4.035 1.00 0.05 H new ATOM 0 HB3 HIS A 64 -8.325 -3.937 -4.139 1.00 0.05 H new ATOM 0 HD1 HIS A 64 -8.416 -0.136 -3.767 1.00 0.06 H new ATOM 0 HD2 HIS A 64 -10.916 -3.429 -4.647 1.00 0.06 H new ATOM 0 HE1 HIS A 64 -10.633 0.795 -4.590 1.00 0.06 H new ATOM 475 N ASN A 65 -6.769 -5.148 -1.689 1.00 0.06 N ATOM 476 CA ASN A 65 -5.615 -5.974 -1.516 1.00 0.07 C ATOM 477 C ASN A 65 -4.738 -6.025 -2.774 1.00 0.08 C ATOM 478 O ASN A 65 -3.535 -6.081 -2.681 1.00 0.10 O ATOM 479 CB ASN A 65 -6.038 -7.387 -1.074 1.00 0.09 C ATOM 480 CG ASN A 65 -6.917 -8.162 -2.063 1.00 0.15 C ATOM 481 OD1 ASN A 65 -7.685 -7.590 -2.839 1.00 1.06 O ATOM 482 ND2 ASN A 65 -6.820 -9.471 -2.025 1.00 1.07 N ATOM 0 H ASN A 65 -7.650 -5.653 -1.594 1.00 0.06 H new ATOM 0 HA ASN A 65 -5.003 -5.527 -0.732 1.00 0.07 H new ATOM 0 HB2 ASN A 65 -5.138 -7.971 -0.882 1.00 0.09 H new ATOM 0 HB3 ASN A 65 -6.573 -7.306 -0.128 1.00 0.09 H new ATOM 0 HD21 ASN A 65 -7.389 -10.043 -2.649 1.00 1.07 H new ATOM 0 HD22 ASN A 65 -6.175 -9.916 -1.372 1.00 1.07 H new ATOM 489 N SER A 66 -5.366 -6.036 -3.921 1.00 0.09 N ATOM 490 CA SER A 66 -4.699 -6.098 -5.204 1.00 0.12 C ATOM 491 C SER A 66 -4.049 -4.780 -5.725 1.00 0.11 C ATOM 492 O SER A 66 -3.372 -4.800 -6.766 1.00 0.15 O ATOM 493 CB SER A 66 -5.651 -6.684 -6.222 1.00 0.16 C ATOM 494 OG SER A 66 -6.944 -6.070 -6.138 1.00 0.17 O ATOM 0 H SER A 66 -6.383 -6.001 -3.995 1.00 0.09 H new ATOM 0 HA SER A 66 -3.833 -6.741 -5.048 1.00 0.12 H new ATOM 0 HB2 SER A 66 -5.245 -6.547 -7.224 1.00 0.16 H new ATOM 0 HB3 SER A 66 -5.744 -7.758 -6.060 1.00 0.16 H new ATOM 0 HG SER A 66 -7.539 -6.467 -6.808 1.00 0.17 H new ATOM 500 N CYS A 67 -4.250 -3.648 -5.068 1.00 0.08 N ATOM 501 CA CYS A 67 -3.857 -2.399 -5.724 1.00 0.09 C ATOM 502 C CYS A 67 -2.541 -1.767 -5.299 1.00 0.10 C ATOM 503 O CYS A 67 -1.892 -1.117 -6.126 1.00 0.20 O ATOM 504 CB CYS A 67 -4.978 -1.369 -5.719 1.00 0.09 C ATOM 505 SG CYS A 67 -5.681 -1.016 -4.130 1.00 0.07 S ATOM 0 H CYS A 67 -4.657 -3.560 -4.137 1.00 0.08 H new ATOM 0 HA CYS A 67 -3.663 -2.733 -6.743 1.00 0.09 H new ATOM 0 HB2 CYS A 67 -4.597 -0.440 -6.143 1.00 0.09 H new ATOM 0 HB3 CYS A 67 -5.772 -1.718 -6.379 1.00 0.09 H new ATOM 0 HG CYS A 67 -5.542 -2.050 -3.354 1.00 0.07 H new ATOM 510 N PHE A 68 -2.124 -1.932 -4.060 1.00 0.09 N ATOM 511 CA PHE A 68 -0.960 -1.197 -3.615 1.00 0.09 C ATOM 512 C PHE A 68 0.354 -1.753 -4.136 1.00 0.07 C ATOM 513 O PHE A 68 0.912 -2.715 -3.612 1.00 0.07 O ATOM 514 CB PHE A 68 -0.928 -0.910 -2.105 1.00 0.10 C ATOM 515 CG PHE A 68 -1.080 -2.060 -1.147 1.00 0.09 C ATOM 516 CD1 PHE A 68 -2.241 -2.826 -1.085 1.00 0.10 C ATOM 517 CD2 PHE A 68 -0.061 -2.334 -0.263 1.00 0.10 C ATOM 518 CE1 PHE A 68 -2.363 -3.849 -0.149 1.00 0.11 C ATOM 519 CE2 PHE A 68 -0.180 -3.336 0.665 1.00 0.12 C ATOM 520 CZ PHE A 68 -1.325 -4.090 0.724 1.00 0.10 C ATOM 0 H PHE A 68 -2.555 -2.544 -3.367 1.00 0.09 H new ATOM 0 HA PHE A 68 -1.076 -0.221 -4.086 1.00 0.09 H new ATOM 0 HB2 PHE A 68 0.019 -0.417 -1.882 1.00 0.10 H new ATOM 0 HB3 PHE A 68 -1.719 -0.193 -1.888 1.00 0.10 H new ATOM 0 HD1 PHE A 68 -3.053 -2.625 -1.768 1.00 0.10 H new ATOM 0 HD2 PHE A 68 0.847 -1.750 -0.301 1.00 0.10 H new ATOM 0 HE1 PHE A 68 -3.261 -4.447 -0.108 1.00 0.11 H new ATOM 0 HE2 PHE A 68 0.630 -3.533 1.352 1.00 0.12 H new ATOM 0 HZ PHE A 68 -1.413 -4.877 1.459 1.00 0.10 H new ATOM 530 N CYS A 69 0.796 -1.157 -5.197 1.00 0.07 N ATOM 531 CA CYS A 69 2.031 -1.471 -5.840 1.00 0.07 C ATOM 532 C CYS A 69 3.014 -0.352 -5.534 1.00 0.06 C ATOM 533 O CYS A 69 2.621 0.686 -4.982 1.00 0.06 O ATOM 534 CB CYS A 69 1.812 -1.560 -7.355 1.00 0.09 C ATOM 535 SG CYS A 69 0.441 -2.635 -7.844 1.00 0.12 S ATOM 0 H CYS A 69 0.283 -0.406 -5.659 1.00 0.07 H new ATOM 0 HA CYS A 69 2.416 -2.426 -5.482 1.00 0.07 H new ATOM 0 HB2 CYS A 69 1.630 -0.558 -7.744 1.00 0.09 H new ATOM 0 HB3 CYS A 69 2.728 -1.922 -7.823 1.00 0.09 H new ATOM 0 HG CYS A 69 -0.645 -2.257 -7.237 1.00 0.12 H new ATOM 541 N CYS A 70 4.272 -0.559 -5.858 1.00 0.05 N ATOM 542 CA CYS A 70 5.273 0.472 -5.666 1.00 0.05 C ATOM 543 C CYS A 70 5.005 1.632 -6.606 1.00 0.06 C ATOM 544 O CYS A 70 4.637 1.462 -7.774 1.00 0.08 O ATOM 545 CB CYS A 70 6.678 -0.108 -5.835 1.00 0.05 C ATOM 546 SG CYS A 70 8.100 1.028 -5.797 1.00 0.06 S ATOM 0 H CYS A 70 4.627 -1.429 -6.255 1.00 0.05 H new ATOM 0 HA CYS A 70 5.212 0.856 -4.648 1.00 0.05 H new ATOM 0 HB2 CYS A 70 6.826 -0.850 -5.051 1.00 0.05 H new ATOM 0 HB3 CYS A 70 6.704 -0.640 -6.786 1.00 0.05 H new ATOM 0 HG CYS A 70 9.177 0.365 -5.496 1.00 0.06 H new ATOM 551 N LYS A 71 5.162 2.796 -6.077 1.00 0.09 N ATOM 552 CA LYS A 71 4.872 4.018 -6.792 1.00 0.11 C ATOM 553 C LYS A 71 5.977 4.344 -7.800 1.00 0.12 C ATOM 554 O LYS A 71 5.816 5.209 -8.667 1.00 0.16 O ATOM 555 CB LYS A 71 4.677 5.172 -5.809 1.00 0.14 C ATOM 556 CG LYS A 71 4.131 6.497 -6.394 1.00 0.17 C ATOM 557 CD LYS A 71 2.664 6.451 -6.821 1.00 0.30 C ATOM 558 CE LYS A 71 2.511 5.966 -8.237 1.00 0.55 C ATOM 559 NZ LYS A 71 2.960 6.951 -9.250 1.00 1.33 N ATOM 0 H LYS A 71 5.499 2.942 -5.125 1.00 0.09 H new ATOM 0 HA LYS A 71 3.947 3.875 -7.350 1.00 0.11 H new ATOM 0 HB2 LYS A 71 3.997 4.840 -5.025 1.00 0.14 H new ATOM 0 HB3 LYS A 71 5.635 5.379 -5.333 1.00 0.14 H new ATOM 0 HG2 LYS A 71 4.254 7.284 -5.650 1.00 0.17 H new ATOM 0 HG3 LYS A 71 4.738 6.775 -7.256 1.00 0.17 H new ATOM 0 HD2 LYS A 71 2.110 5.795 -6.150 1.00 0.30 H new ATOM 0 HD3 LYS A 71 2.227 7.445 -6.728 1.00 0.30 H new ATOM 0 HE2 LYS A 71 3.080 5.044 -8.361 1.00 0.55 H new ATOM 0 HE3 LYS A 71 1.464 5.722 -8.418 1.00 0.55 H new ATOM 0 HZ1 LYS A 71 2.588 6.683 -10.183 1.00 1.33 H new ATOM 0 HZ2 LYS A 71 2.608 7.896 -8.995 1.00 1.33 H new ATOM 0 HZ3 LYS A 71 3.999 6.966 -9.283 1.00 1.33 H new ATOM 573 N HIS A 72 7.096 3.663 -7.679 1.00 0.11 N ATOM 574 CA HIS A 72 8.196 3.895 -8.585 1.00 0.12 C ATOM 575 C HIS A 72 8.315 2.729 -9.579 1.00 0.11 C ATOM 576 O HIS A 72 8.776 2.907 -10.700 1.00 0.13 O ATOM 577 CB HIS A 72 9.490 4.118 -7.800 1.00 0.13 C ATOM 578 CG HIS A 72 10.631 4.701 -8.597 1.00 0.18 C ATOM 579 ND1 HIS A 72 11.544 4.087 -9.379 1.00 0.24 N flip ATOM 580 CD2 HIS A 72 10.938 6.038 -8.521 1.00 0.20 C flip ATOM 581 CE1 HIS A 72 12.436 5.039 -9.784 1.00 0.27 C flip ATOM 582 NE2 HIS A 72 12.039 6.194 -9.249 1.00 0.26 N flip ATOM 0 H HIS A 72 7.266 2.951 -6.969 1.00 0.11 H new ATOM 0 HA HIS A 72 8.007 4.800 -9.163 1.00 0.12 H new ATOM 0 HB2 HIS A 72 9.278 4.781 -6.961 1.00 0.13 H new ATOM 0 HB3 HIS A 72 9.811 3.165 -7.380 1.00 0.13 H new ATOM 0 HD2 HIS A 72 10.398 6.802 -7.982 1.00 0.20 H new ATOM 0 HE1 HIS A 72 13.298 4.886 -10.416 1.00 0.27 H new ATOM 0 HE2 HIS A 72 12.519 7.084 -9.382 1.00 0.26 H new ATOM 590 N CYS A 73 7.888 1.538 -9.171 1.00 0.09 N ATOM 591 CA CYS A 73 7.870 0.422 -10.055 1.00 0.09 C ATOM 592 C CYS A 73 6.572 -0.324 -9.820 1.00 0.08 C ATOM 593 O CYS A 73 6.214 -0.564 -8.680 1.00 0.07 O ATOM 594 CB CYS A 73 9.078 -0.473 -9.810 1.00 0.10 C ATOM 595 SG CYS A 73 9.085 -1.446 -8.287 1.00 0.08 S ATOM 0 H CYS A 73 7.553 1.340 -8.228 1.00 0.09 H new ATOM 0 HA CYS A 73 7.926 0.750 -11.093 1.00 0.09 H new ATOM 0 HB2 CYS A 73 9.166 -1.160 -10.651 1.00 0.10 H new ATOM 0 HB3 CYS A 73 9.970 0.153 -9.816 1.00 0.10 H new ATOM 0 HG CYS A 73 8.811 -0.674 -7.278 1.00 0.08 H new ATOM 600 N HIS A 74 5.868 -0.699 -10.852 1.00 0.10 N ATOM 601 CA HIS A 74 4.555 -1.335 -10.671 1.00 0.10 C ATOM 602 C HIS A 74 4.646 -2.802 -10.271 1.00 0.10 C ATOM 603 O HIS A 74 4.101 -3.684 -10.927 1.00 0.13 O ATOM 604 CB HIS A 74 3.610 -1.119 -11.876 1.00 0.13 C ATOM 605 CG HIS A 74 4.114 -1.588 -13.228 1.00 1.21 C ATOM 606 ND1 HIS A 74 4.592 -0.734 -14.183 1.00 1.81 N ATOM 607 CD2 HIS A 74 4.164 -2.820 -13.789 1.00 2.26 C ATOM 608 CE1 HIS A 74 4.909 -1.409 -15.260 1.00 2.72 C ATOM 609 NE2 HIS A 74 4.663 -2.671 -15.050 1.00 3.02 N ATOM 0 H HIS A 74 6.160 -0.585 -11.823 1.00 0.10 H new ATOM 0 HA HIS A 74 4.103 -0.818 -9.825 1.00 0.10 H new ATOM 0 HB2 HIS A 74 2.670 -1.629 -11.667 1.00 0.13 H new ATOM 0 HB3 HIS A 74 3.386 -0.055 -11.947 1.00 0.13 H new ATOM 0 HD2 HIS A 74 3.864 -3.748 -13.324 1.00 2.26 H new ATOM 0 HE1 HIS A 74 5.308 -0.989 -16.171 1.00 2.72 H new ATOM 0 HE2 HIS A 74 4.818 -3.425 -15.719 1.00 3.02 H new ATOM 618 N THR A 75 5.324 -3.050 -9.203 1.00 0.10 N ATOM 619 CA THR A 75 5.426 -4.363 -8.697 1.00 0.10 C ATOM 620 C THR A 75 4.327 -4.557 -7.658 1.00 0.10 C ATOM 621 O THR A 75 4.093 -3.669 -6.795 1.00 0.10 O ATOM 622 CB THR A 75 6.841 -4.671 -8.113 1.00 0.10 C ATOM 623 OG1 THR A 75 6.972 -6.074 -7.855 1.00 0.11 O ATOM 624 CG2 THR A 75 7.118 -3.905 -6.822 1.00 0.10 C ATOM 0 H THR A 75 5.821 -2.344 -8.661 1.00 0.10 H new ATOM 0 HA THR A 75 5.293 -5.073 -9.513 1.00 0.10 H new ATOM 0 HB THR A 75 7.567 -4.350 -8.860 1.00 0.10 H new ATOM 0 HG1 THR A 75 7.863 -6.258 -7.491 1.00 0.11 H new ATOM 0 HG21 THR A 75 8.114 -4.155 -6.457 1.00 0.10 H new ATOM 0 HG22 THR A 75 7.060 -2.834 -7.015 1.00 0.10 H new ATOM 0 HG23 THR A 75 6.378 -4.179 -6.070 1.00 0.10 H new ATOM 632 N LYS A 76 3.615 -5.653 -7.778 1.00 0.11 N ATOM 633 CA LYS A 76 2.534 -5.972 -6.882 1.00 0.11 C ATOM 634 C LYS A 76 3.142 -6.522 -5.591 1.00 0.11 C ATOM 635 O LYS A 76 3.423 -7.709 -5.459 1.00 0.16 O ATOM 636 CB LYS A 76 1.568 -6.965 -7.577 1.00 0.13 C ATOM 637 CG LYS A 76 0.190 -7.160 -6.909 1.00 0.86 C ATOM 638 CD LYS A 76 0.223 -8.023 -5.651 1.00 1.59 C ATOM 639 CE LYS A 76 0.611 -9.462 -5.972 1.00 2.07 C ATOM 640 NZ LYS A 76 0.586 -10.319 -4.773 1.00 2.61 N ATOM 0 H LYS A 76 3.772 -6.351 -8.505 1.00 0.11 H new ATOM 0 HA LYS A 76 1.942 -5.093 -6.626 1.00 0.11 H new ATOM 0 HB2 LYS A 76 1.407 -6.626 -8.600 1.00 0.13 H new ATOM 0 HB3 LYS A 76 2.060 -7.936 -7.636 1.00 0.13 H new ATOM 0 HG2 LYS A 76 -0.220 -6.183 -6.655 1.00 0.86 H new ATOM 0 HG3 LYS A 76 -0.490 -7.614 -7.630 1.00 0.86 H new ATOM 0 HD2 LYS A 76 0.934 -7.603 -4.939 1.00 1.59 H new ATOM 0 HD3 LYS A 76 -0.756 -8.007 -5.172 1.00 1.59 H new ATOM 0 HE2 LYS A 76 -0.073 -9.864 -6.720 1.00 2.07 H new ATOM 0 HE3 LYS A 76 1.609 -9.480 -6.410 1.00 2.07 H new ATOM 0 HZ1 LYS A 76 0.856 -11.289 -5.034 1.00 2.61 H new ATOM 0 HZ2 LYS A 76 1.257 -9.951 -4.069 1.00 2.61 H new ATOM 0 HZ3 LYS A 76 -0.372 -10.323 -4.369 1.00 2.61 H new ATOM 654 N LEU A 77 3.405 -5.618 -4.704 1.00 0.07 N ATOM 655 CA LEU A 77 4.044 -5.869 -3.420 1.00 0.06 C ATOM 656 C LEU A 77 3.063 -5.973 -2.285 1.00 0.06 C ATOM 657 O LEU A 77 3.445 -6.176 -1.129 1.00 0.07 O ATOM 658 CB LEU A 77 5.088 -4.775 -3.199 1.00 0.05 C ATOM 659 CG LEU A 77 4.588 -3.292 -3.272 1.00 0.04 C ATOM 660 CD1 LEU A 77 3.718 -2.847 -2.111 1.00 0.05 C ATOM 661 CD2 LEU A 77 5.754 -2.395 -3.385 1.00 0.04 C ATOM 0 H LEU A 77 3.176 -4.634 -4.846 1.00 0.07 H new ATOM 0 HA LEU A 77 4.530 -6.844 -3.441 1.00 0.06 H new ATOM 0 HB2 LEU A 77 5.542 -4.932 -2.220 1.00 0.05 H new ATOM 0 HB3 LEU A 77 5.876 -4.904 -3.940 1.00 0.05 H new ATOM 0 HG LEU A 77 3.947 -3.238 -4.152 1.00 0.04 H new ATOM 0 HD11 LEU A 77 3.424 -1.807 -2.254 1.00 0.05 H new ATOM 0 HD12 LEU A 77 2.827 -3.473 -2.063 1.00 0.05 H new ATOM 0 HD13 LEU A 77 4.278 -2.941 -1.180 1.00 0.05 H new ATOM 0 HD21 LEU A 77 5.414 -1.361 -3.436 1.00 0.04 H new ATOM 0 HD22 LEU A 77 6.397 -2.523 -2.514 1.00 0.04 H new ATOM 0 HD23 LEU A 77 6.314 -2.638 -4.288 1.00 0.04 H new ATOM 673 N SER A 78 1.820 -5.836 -2.626 1.00 0.06 N ATOM 674 CA SER A 78 0.748 -5.826 -1.698 1.00 0.07 C ATOM 675 C SER A 78 0.733 -7.096 -0.841 1.00 0.07 C ATOM 676 O SER A 78 0.881 -8.208 -1.374 1.00 0.08 O ATOM 677 CB SER A 78 -0.489 -5.800 -2.531 1.00 0.07 C ATOM 678 OG SER A 78 -0.256 -5.064 -3.732 1.00 0.08 O ATOM 0 H SER A 78 1.520 -5.725 -3.594 1.00 0.06 H new ATOM 0 HA SER A 78 0.834 -4.977 -1.020 1.00 0.07 H new ATOM 0 HB2 SER A 78 -0.796 -6.818 -2.773 1.00 0.07 H new ATOM 0 HB3 SER A 78 -1.305 -5.346 -1.970 1.00 0.07 H new ATOM 0 HG SER A 78 0.140 -4.195 -3.512 1.00 0.08 H new ATOM 684 N LEU A 79 0.491 -6.902 0.459 1.00 0.08 N ATOM 685 CA LEU A 79 0.355 -7.960 1.465 1.00 0.09 C ATOM 686 C LEU A 79 1.360 -9.109 1.319 1.00 0.13 C ATOM 687 O LEU A 79 1.108 -10.103 0.620 1.00 0.18 O ATOM 688 CB LEU A 79 -1.088 -8.445 1.519 1.00 0.10 C ATOM 689 CG LEU A 79 -1.826 -8.214 2.834 1.00 0.11 C ATOM 690 CD1 LEU A 79 -1.234 -9.067 3.914 1.00 0.11 C ATOM 691 CD2 LEU A 79 -1.781 -6.739 3.236 1.00 0.14 C ATOM 0 H LEU A 79 0.380 -5.968 0.855 1.00 0.08 H new ATOM 0 HA LEU A 79 0.612 -7.514 2.426 1.00 0.09 H new ATOM 0 HB2 LEU A 79 -1.645 -7.953 0.722 1.00 0.10 H new ATOM 0 HB3 LEU A 79 -1.099 -9.513 1.303 1.00 0.10 H new ATOM 0 HG LEU A 79 -2.870 -8.494 2.694 1.00 0.11 H new ATOM 0 HD11 LEU A 79 -1.768 -8.894 4.848 1.00 0.11 H new ATOM 0 HD12 LEU A 79 -1.320 -10.117 3.636 1.00 0.11 H new ATOM 0 HD13 LEU A 79 -0.183 -8.811 4.045 1.00 0.11 H new ATOM 0 HD21 LEU A 79 -2.314 -6.602 4.177 1.00 0.14 H new ATOM 0 HD22 LEU A 79 -0.744 -6.427 3.358 1.00 0.14 H new ATOM 0 HD23 LEU A 79 -2.253 -6.136 2.460 1.00 0.14 H new ATOM 703 N GLY A 80 2.456 -8.985 2.010 1.00 0.19 N ATOM 704 CA GLY A 80 3.512 -9.959 1.937 1.00 0.24 C ATOM 705 C GLY A 80 4.815 -9.335 2.314 1.00 0.24 C ATOM 706 O GLY A 80 5.374 -9.619 3.377 1.00 0.29 O ATOM 0 H GLY A 80 2.645 -8.206 2.641 1.00 0.19 H new ATOM 0 HA2 GLY A 80 3.294 -10.794 2.603 1.00 0.24 H new ATOM 0 HA3 GLY A 80 3.573 -10.365 0.927 1.00 0.24 H new ATOM 710 N SER A 81 5.286 -8.466 1.471 1.00 0.20 N ATOM 711 CA SER A 81 6.493 -7.735 1.741 1.00 0.19 C ATOM 712 C SER A 81 6.399 -6.379 1.071 1.00 0.13 C ATOM 713 O SER A 81 6.524 -6.269 -0.153 1.00 0.13 O ATOM 714 CB SER A 81 7.707 -8.539 1.232 1.00 0.24 C ATOM 715 OG SER A 81 7.563 -8.888 -0.142 1.00 0.26 O ATOM 0 H SER A 81 4.847 -8.242 0.578 1.00 0.20 H new ATOM 0 HA SER A 81 6.622 -7.584 2.813 1.00 0.19 H new ATOM 0 HB2 SER A 81 8.616 -7.952 1.366 1.00 0.24 H new ATOM 0 HB3 SER A 81 7.821 -9.444 1.828 1.00 0.24 H new ATOM 0 HG SER A 81 7.120 -8.156 -0.621 1.00 0.26 H new ATOM 721 N TYR A 82 6.191 -5.355 1.846 1.00 0.10 N ATOM 722 CA TYR A 82 5.992 -4.058 1.302 1.00 0.06 C ATOM 723 C TYR A 82 6.580 -2.997 2.204 1.00 0.09 C ATOM 724 O TYR A 82 6.950 -3.268 3.351 1.00 0.11 O ATOM 725 CB TYR A 82 4.477 -3.806 1.051 1.00 0.06 C ATOM 726 CG TYR A 82 3.552 -3.790 2.273 1.00 0.08 C ATOM 727 CD1 TYR A 82 3.628 -2.762 3.184 1.00 0.17 C ATOM 728 CD2 TYR A 82 2.562 -4.764 2.476 1.00 0.12 C ATOM 729 CE1 TYR A 82 2.785 -2.684 4.254 1.00 0.18 C ATOM 730 CE2 TYR A 82 1.714 -4.686 3.568 1.00 0.13 C ATOM 731 CZ TYR A 82 1.836 -3.634 4.449 1.00 0.15 C ATOM 732 OH TYR A 82 0.984 -3.511 5.534 1.00 0.15 O ATOM 0 H TYR A 82 6.156 -5.402 2.864 1.00 0.10 H new ATOM 0 HA TYR A 82 6.511 -4.000 0.345 1.00 0.06 H new ATOM 0 HB2 TYR A 82 4.375 -2.849 0.539 1.00 0.06 H new ATOM 0 HB3 TYR A 82 4.117 -4.574 0.366 1.00 0.06 H new ATOM 0 HD1 TYR A 82 4.376 -1.995 3.048 1.00 0.17 H new ATOM 0 HD2 TYR A 82 2.461 -5.580 1.776 1.00 0.12 H new ATOM 0 HE1 TYR A 82 2.874 -1.862 4.949 1.00 0.18 H new ATOM 0 HE2 TYR A 82 0.962 -5.445 3.728 1.00 0.13 H new ATOM 0 HH TYR A 82 0.780 -2.564 5.684 1.00 0.15 H new ATOM 742 N ALA A 83 6.691 -1.821 1.680 1.00 0.11 N ATOM 743 CA ALA A 83 7.072 -0.666 2.432 1.00 0.15 C ATOM 744 C ALA A 83 6.014 0.363 2.171 1.00 0.11 C ATOM 745 O ALA A 83 5.619 0.567 1.034 1.00 0.13 O ATOM 746 CB ALA A 83 8.438 -0.139 2.005 1.00 0.21 C ATOM 0 H ALA A 83 6.516 -1.630 0.694 1.00 0.11 H new ATOM 0 HA ALA A 83 7.155 -0.909 3.491 1.00 0.15 H new ATOM 0 HB1 ALA A 83 8.692 0.739 2.600 1.00 0.21 H new ATOM 0 HB2 ALA A 83 9.191 -0.912 2.160 1.00 0.21 H new ATOM 0 HB3 ALA A 83 8.409 0.134 0.950 1.00 0.21 H new ATOM 752 N ALA A 84 5.504 0.962 3.182 1.00 0.13 N ATOM 753 CA ALA A 84 4.489 1.937 2.974 1.00 0.15 C ATOM 754 C ALA A 84 4.847 3.179 3.702 1.00 0.18 C ATOM 755 O ALA A 84 5.172 3.142 4.901 1.00 0.22 O ATOM 756 CB ALA A 84 3.129 1.420 3.413 1.00 0.20 C ATOM 0 H ALA A 84 5.766 0.800 4.154 1.00 0.13 H new ATOM 0 HA ALA A 84 4.420 2.154 1.908 1.00 0.15 H new ATOM 0 HB1 ALA A 84 2.375 2.188 3.241 1.00 0.20 H new ATOM 0 HB2 ALA A 84 2.876 0.528 2.839 1.00 0.20 H new ATOM 0 HB3 ALA A 84 3.159 1.172 4.474 1.00 0.20 H new ATOM 762 N LEU A 85 4.799 4.258 3.009 1.00 0.21 N ATOM 763 CA LEU A 85 5.078 5.521 3.559 1.00 0.26 C ATOM 764 C LEU A 85 3.847 6.331 3.394 1.00 0.24 C ATOM 765 O LEU A 85 3.008 6.010 2.551 1.00 0.22 O ATOM 766 CB LEU A 85 6.242 6.203 2.823 1.00 0.33 C ATOM 767 CG LEU A 85 6.658 7.558 3.381 1.00 0.43 C ATOM 768 CD1 LEU A 85 7.487 7.402 4.614 1.00 0.53 C ATOM 769 CD2 LEU A 85 7.364 8.409 2.371 1.00 0.65 C ATOM 0 H LEU A 85 4.558 4.281 2.018 1.00 0.21 H new ATOM 0 HA LEU A 85 5.367 5.424 4.605 1.00 0.26 H new ATOM 0 HB2 LEU A 85 7.105 5.538 2.847 1.00 0.33 H new ATOM 0 HB3 LEU A 85 5.965 6.329 1.776 1.00 0.33 H new ATOM 0 HG LEU A 85 5.737 8.078 3.644 1.00 0.43 H new ATOM 0 HD11 LEU A 85 7.769 8.386 4.990 1.00 0.53 H new ATOM 0 HD12 LEU A 85 6.912 6.874 5.375 1.00 0.53 H new ATOM 0 HD13 LEU A 85 8.386 6.832 4.378 1.00 0.53 H new ATOM 0 HD21 LEU A 85 7.636 9.362 2.825 1.00 0.65 H new ATOM 0 HD22 LEU A 85 8.265 7.898 2.031 1.00 0.65 H new ATOM 0 HD23 LEU A 85 6.705 8.587 1.521 1.00 0.65 H new ATOM 781 N HIS A 86 3.690 7.314 4.237 1.00 0.28 N ATOM 782 CA HIS A 86 2.618 8.269 4.105 1.00 0.27 C ATOM 783 C HIS A 86 2.554 8.786 2.665 1.00 0.28 C ATOM 784 O HIS A 86 3.510 9.356 2.155 1.00 0.34 O ATOM 785 CB HIS A 86 2.813 9.437 5.122 1.00 0.33 C ATOM 786 CG HIS A 86 4.241 9.979 5.251 1.00 0.41 C ATOM 787 ND1 HIS A 86 5.073 10.555 4.352 1.00 0.49 N flip ATOM 788 CD2 HIS A 86 4.947 9.954 6.430 1.00 0.45 C flip ATOM 789 CE1 HIS A 86 6.233 10.866 4.996 1.00 0.56 C flip ATOM 790 NE2 HIS A 86 6.135 10.494 6.247 1.00 0.54 N flip ATOM 0 H HIS A 86 4.301 7.478 5.037 1.00 0.28 H new ATOM 0 HA HIS A 86 1.669 7.783 4.331 1.00 0.27 H new ATOM 0 HB2 HIS A 86 2.158 10.259 4.833 1.00 0.33 H new ATOM 0 HB3 HIS A 86 2.484 9.097 6.104 1.00 0.33 H new ATOM 0 HD1 HIS A 86 4.868 10.726 3.368 1.00 0.49 H new ATOM 0 HD2 HIS A 86 4.583 9.553 7.364 1.00 0.45 H new ATOM 0 HE1 HIS A 86 7.093 11.342 4.547 1.00 0.56 H new ATOM 799 N GLY A 87 1.452 8.535 2.017 1.00 0.26 N ATOM 800 CA GLY A 87 1.279 8.969 0.665 1.00 0.32 C ATOM 801 C GLY A 87 1.606 7.909 -0.388 1.00 0.26 C ATOM 802 O GLY A 87 0.824 7.721 -1.316 1.00 0.26 O ATOM 0 H GLY A 87 0.657 8.029 2.408 1.00 0.26 H new ATOM 0 HA2 GLY A 87 0.247 9.291 0.529 1.00 0.32 H new ATOM 0 HA3 GLY A 87 1.910 9.841 0.493 1.00 0.32 H new ATOM 806 N GLU A 88 2.733 7.187 -0.250 1.00 0.22 N ATOM 807 CA GLU A 88 3.180 6.283 -1.329 1.00 0.18 C ATOM 808 C GLU A 88 3.581 4.911 -0.798 1.00 0.15 C ATOM 809 O GLU A 88 4.187 4.791 0.269 1.00 0.15 O ATOM 810 CB GLU A 88 4.374 6.902 -2.085 1.00 0.17 C ATOM 811 CG GLU A 88 4.094 8.313 -2.579 1.00 0.20 C ATOM 812 CD GLU A 88 5.294 9.027 -3.139 1.00 0.21 C ATOM 813 OE1 GLU A 88 5.719 8.714 -4.268 1.00 0.26 O ATOM 814 OE2 GLU A 88 5.794 9.978 -2.486 1.00 0.26 O ATOM 0 H GLU A 88 3.337 7.208 0.572 1.00 0.22 H new ATOM 0 HA GLU A 88 2.336 6.152 -2.006 1.00 0.18 H new ATOM 0 HB2 GLU A 88 5.244 6.918 -1.429 1.00 0.17 H new ATOM 0 HB3 GLU A 88 4.627 6.268 -2.935 1.00 0.17 H new ATOM 0 HG2 GLU A 88 3.322 8.269 -3.347 1.00 0.20 H new ATOM 0 HG3 GLU A 88 3.690 8.900 -1.754 1.00 0.20 H new ATOM 821 N PHE A 89 3.259 3.891 -1.556 1.00 0.13 N ATOM 822 CA PHE A 89 3.601 2.539 -1.230 1.00 0.10 C ATOM 823 C PHE A 89 4.795 2.235 -2.077 1.00 0.09 C ATOM 824 O PHE A 89 4.819 2.562 -3.275 1.00 0.09 O ATOM 825 CB PHE A 89 2.415 1.609 -1.543 1.00 0.09 C ATOM 826 CG PHE A 89 1.188 2.061 -0.797 1.00 0.09 C ATOM 827 CD1 PHE A 89 0.397 3.084 -1.315 1.00 0.14 C ATOM 828 CD2 PHE A 89 0.871 1.544 0.449 1.00 0.18 C ATOM 829 CE1 PHE A 89 -0.674 3.568 -0.621 1.00 0.19 C ATOM 830 CE2 PHE A 89 -0.191 2.038 1.153 1.00 0.22 C ATOM 831 CZ PHE A 89 -0.966 3.059 0.609 1.00 0.14 C ATOM 0 H PHE A 89 2.743 3.985 -2.431 1.00 0.13 H new ATOM 0 HA PHE A 89 3.824 2.394 -0.173 1.00 0.10 H new ATOM 0 HB2 PHE A 89 2.218 1.608 -2.615 1.00 0.09 H new ATOM 0 HB3 PHE A 89 2.663 0.585 -1.263 1.00 0.09 H new ATOM 0 HD1 PHE A 89 0.635 3.501 -2.282 1.00 0.14 H new ATOM 0 HD2 PHE A 89 1.467 0.746 0.866 1.00 0.18 H new ATOM 0 HE1 PHE A 89 -1.287 4.350 -1.044 1.00 0.19 H new ATOM 0 HE2 PHE A 89 -0.428 1.638 2.128 1.00 0.22 H new ATOM 0 HZ PHE A 89 -1.805 3.450 1.166 1.00 0.14 H new ATOM 841 N TYR A 90 5.783 1.674 -1.501 1.00 0.08 N ATOM 842 CA TYR A 90 7.030 1.588 -2.159 1.00 0.08 C ATOM 843 C TYR A 90 7.584 0.207 -1.937 1.00 0.06 C ATOM 844 O TYR A 90 7.266 -0.436 -0.948 1.00 0.08 O ATOM 845 CB TYR A 90 7.920 2.631 -1.492 1.00 0.09 C ATOM 846 CG TYR A 90 8.377 3.737 -2.383 1.00 0.10 C ATOM 847 CD1 TYR A 90 7.445 4.616 -2.943 1.00 0.15 C ATOM 848 CD2 TYR A 90 9.711 3.938 -2.658 1.00 0.13 C ATOM 849 CE1 TYR A 90 7.837 5.646 -3.751 1.00 0.22 C ATOM 850 CE2 TYR A 90 10.114 4.973 -3.462 1.00 0.20 C ATOM 851 CZ TYR A 90 9.173 5.830 -4.010 1.00 0.15 C ATOM 852 OH TYR A 90 9.571 6.865 -4.827 1.00 0.34 O ATOM 0 H TYR A 90 5.756 1.263 -0.568 1.00 0.08 H new ATOM 0 HA TYR A 90 6.959 1.765 -3.232 1.00 0.08 H new ATOM 0 HB2 TYR A 90 7.378 3.063 -0.651 1.00 0.09 H new ATOM 0 HB3 TYR A 90 8.797 2.129 -1.083 1.00 0.09 H new ATOM 0 HD1 TYR A 90 6.395 4.478 -2.733 1.00 0.15 H new ATOM 0 HD2 TYR A 90 10.449 3.272 -2.235 1.00 0.13 H new ATOM 0 HE1 TYR A 90 7.102 6.310 -4.182 1.00 0.22 H new ATOM 0 HE2 TYR A 90 11.164 5.120 -3.668 1.00 0.20 H new ATOM 0 HH TYR A 90 10.282 7.375 -4.386 1.00 0.34 H new ATOM 862 N CYS A 91 8.352 -0.289 -2.862 1.00 0.05 N ATOM 863 CA CYS A 91 8.952 -1.565 -2.636 1.00 0.05 C ATOM 864 C CYS A 91 10.121 -1.371 -1.717 1.00 0.08 C ATOM 865 O CYS A 91 10.722 -0.286 -1.752 1.00 0.08 O ATOM 866 CB CYS A 91 9.393 -2.248 -3.936 1.00 0.05 C ATOM 867 SG CYS A 91 10.721 -1.400 -4.794 1.00 0.06 S ATOM 0 H CYS A 91 8.572 0.156 -3.753 1.00 0.05 H new ATOM 0 HA CYS A 91 8.211 -2.226 -2.186 1.00 0.05 H new ATOM 0 HB2 CYS A 91 9.712 -3.265 -3.709 1.00 0.05 H new ATOM 0 HB3 CYS A 91 8.534 -2.325 -4.603 1.00 0.05 H new ATOM 0 HG CYS A 91 10.407 -1.258 -6.048 1.00 0.06 H new ATOM 872 N LYS A 92 10.443 -2.332 -0.897 1.00 0.11 N ATOM 873 CA LYS A 92 11.550 -2.163 0.021 1.00 0.13 C ATOM 874 C LYS A 92 12.904 -1.743 -0.658 1.00 0.13 C ATOM 875 O LYS A 92 13.590 -0.853 -0.116 1.00 0.14 O ATOM 876 CB LYS A 92 11.655 -3.333 1.011 1.00 0.17 C ATOM 877 CG LYS A 92 10.440 -3.377 1.956 1.00 0.24 C ATOM 878 CD LYS A 92 10.474 -4.482 3.026 1.00 0.30 C ATOM 879 CE LYS A 92 10.215 -5.902 2.496 1.00 1.36 C ATOM 880 NZ LYS A 92 11.293 -6.427 1.634 1.00 2.19 N ATOM 0 H LYS A 92 9.966 -3.232 -0.840 1.00 0.11 H new ATOM 0 HA LYS A 92 11.313 -1.287 0.625 1.00 0.13 H new ATOM 0 HB2 LYS A 92 11.725 -4.272 0.462 1.00 0.17 H new ATOM 0 HB3 LYS A 92 12.570 -3.237 1.596 1.00 0.17 H new ATOM 0 HG2 LYS A 92 10.356 -2.413 2.457 1.00 0.24 H new ATOM 0 HG3 LYS A 92 9.539 -3.504 1.356 1.00 0.24 H new ATOM 0 HD2 LYS A 92 11.448 -4.464 3.516 1.00 0.30 H new ATOM 0 HD3 LYS A 92 9.730 -4.253 3.789 1.00 0.30 H new ATOM 0 HE2 LYS A 92 10.080 -6.576 3.342 1.00 1.36 H new ATOM 0 HE3 LYS A 92 9.281 -5.904 1.934 1.00 1.36 H new ATOM 0 HZ1 LYS A 92 11.440 -7.436 1.837 1.00 2.19 H new ATOM 0 HZ2 LYS A 92 11.027 -6.310 0.635 1.00 2.19 H new ATOM 0 HZ3 LYS A 92 12.173 -5.905 1.821 1.00 2.19 H new ATOM 894 N PRO A 93 13.290 -2.304 -1.863 1.00 0.13 N ATOM 895 CA PRO A 93 14.495 -1.839 -2.588 1.00 0.14 C ATOM 896 C PRO A 93 14.432 -0.339 -2.947 1.00 0.13 C ATOM 897 O PRO A 93 15.386 0.412 -2.697 1.00 0.14 O ATOM 898 CB PRO A 93 14.489 -2.668 -3.867 1.00 0.14 C ATOM 899 CG PRO A 93 13.713 -3.891 -3.534 1.00 0.14 C ATOM 900 CD PRO A 93 12.662 -3.459 -2.569 1.00 0.13 C ATOM 0 HA PRO A 93 15.392 -1.958 -1.980 1.00 0.14 H new ATOM 0 HB2 PRO A 93 14.028 -2.121 -4.689 1.00 0.14 H new ATOM 0 HB3 PRO A 93 15.503 -2.918 -4.179 1.00 0.14 H new ATOM 0 HG2 PRO A 93 13.267 -4.326 -4.428 1.00 0.14 H new ATOM 0 HG3 PRO A 93 14.356 -4.654 -3.095 1.00 0.14 H new ATOM 0 HD2 PRO A 93 11.744 -3.166 -3.079 1.00 0.13 H new ATOM 0 HD3 PRO A 93 12.400 -4.259 -1.876 1.00 0.13 H new ATOM 908 N HIS A 94 13.310 0.101 -3.520 1.00 0.11 N ATOM 909 CA HIS A 94 13.140 1.516 -3.871 1.00 0.11 C ATOM 910 C HIS A 94 13.052 2.378 -2.654 1.00 0.12 C ATOM 911 O HIS A 94 13.486 3.511 -2.671 1.00 0.13 O ATOM 912 CB HIS A 94 11.962 1.803 -4.831 1.00 0.09 C ATOM 913 CG HIS A 94 12.271 1.545 -6.270 1.00 0.10 C ATOM 914 ND1 HIS A 94 11.308 1.125 -7.160 1.00 0.09 N ATOM 915 CD2 HIS A 94 13.450 1.686 -6.914 1.00 0.12 C ATOM 916 CE1 HIS A 94 11.934 1.004 -8.331 1.00 0.10 C ATOM 917 NE2 HIS A 94 13.234 1.340 -8.223 1.00 0.12 N ATOM 0 H HIS A 94 12.513 -0.493 -3.750 1.00 0.11 H new ATOM 0 HA HIS A 94 14.042 1.774 -4.425 1.00 0.11 H new ATOM 0 HB2 HIS A 94 11.110 1.189 -4.538 1.00 0.09 H new ATOM 0 HB3 HIS A 94 11.659 2.844 -4.716 1.00 0.09 H new ATOM 0 HD1 HIS A 94 10.323 0.944 -6.965 1.00 0.09 H new ATOM 0 HD2 HIS A 94 14.385 2.010 -6.480 1.00 0.12 H new ATOM 0 HE1 HIS A 94 11.461 0.679 -9.246 1.00 0.10 H new ATOM 925 N PHE A 95 12.484 1.843 -1.601 1.00 0.13 N ATOM 926 CA PHE A 95 12.364 2.552 -0.348 1.00 0.16 C ATOM 927 C PHE A 95 13.769 2.875 0.171 1.00 0.19 C ATOM 928 O PHE A 95 14.008 3.962 0.688 1.00 0.22 O ATOM 929 CB PHE A 95 11.599 1.699 0.664 1.00 0.19 C ATOM 930 CG PHE A 95 11.082 2.466 1.836 1.00 0.22 C ATOM 931 CD1 PHE A 95 9.968 3.260 1.702 1.00 0.29 C ATOM 932 CD2 PHE A 95 11.704 2.400 3.054 1.00 0.27 C ATOM 933 CE1 PHE A 95 9.482 3.975 2.757 1.00 0.35 C ATOM 934 CE2 PHE A 95 11.225 3.118 4.131 1.00 0.33 C ATOM 935 CZ PHE A 95 10.110 3.910 3.982 1.00 0.34 C ATOM 0 H PHE A 95 12.091 0.902 -1.587 1.00 0.13 H new ATOM 0 HA PHE A 95 11.811 3.480 -0.496 1.00 0.16 H new ATOM 0 HB2 PHE A 95 10.761 1.218 0.159 1.00 0.19 H new ATOM 0 HB3 PHE A 95 12.253 0.904 1.023 1.00 0.19 H new ATOM 0 HD1 PHE A 95 9.469 3.319 0.746 1.00 0.29 H new ATOM 0 HD2 PHE A 95 12.579 1.779 3.173 1.00 0.27 H new ATOM 0 HE1 PHE A 95 8.605 4.592 2.632 1.00 0.35 H new ATOM 0 HE2 PHE A 95 11.724 3.058 5.087 1.00 0.33 H new ATOM 0 HZ PHE A 95 9.730 4.477 4.819 1.00 0.34 H new ATOM 945 N GLN A 96 14.697 1.926 -0.014 1.00 0.20 N ATOM 946 CA GLN A 96 16.106 2.117 0.346 1.00 0.23 C ATOM 947 C GLN A 96 16.745 3.220 -0.450 1.00 0.23 C ATOM 948 O GLN A 96 17.431 4.071 0.103 1.00 0.26 O ATOM 949 CB GLN A 96 16.941 0.851 0.142 1.00 0.26 C ATOM 950 CG GLN A 96 16.684 -0.306 1.086 1.00 0.41 C ATOM 951 CD GLN A 96 17.661 -1.446 0.821 1.00 0.70 C ATOM 952 OE1 GLN A 96 18.100 -1.654 -0.316 1.00 1.18 O ATOM 953 NE2 GLN A 96 18.049 -2.156 1.850 1.00 1.58 N ATOM 0 H GLN A 96 14.493 1.011 -0.415 1.00 0.20 H new ATOM 0 HA GLN A 96 16.094 2.378 1.404 1.00 0.23 H new ATOM 0 HB2 GLN A 96 16.778 0.499 -0.877 1.00 0.26 H new ATOM 0 HB3 GLN A 96 17.993 1.124 0.220 1.00 0.26 H new ATOM 0 HG2 GLN A 96 16.783 0.031 2.118 1.00 0.41 H new ATOM 0 HG3 GLN A 96 15.661 -0.661 0.963 1.00 0.41 H new ATOM 0 HE21 GLN A 96 17.669 -1.961 2.776 1.00 1.58 H new ATOM 0 HE22 GLN A 96 18.731 -2.904 1.725 1.00 1.58 H new ATOM 962 N GLN A 97 16.560 3.199 -1.731 1.00 0.21 N ATOM 963 CA GLN A 97 17.201 4.160 -2.560 1.00 0.22 C ATOM 964 C GLN A 97 16.557 5.553 -2.456 1.00 0.24 C ATOM 965 O GLN A 97 17.226 6.542 -2.189 1.00 0.28 O ATOM 966 CB GLN A 97 17.113 3.656 -3.993 1.00 0.22 C ATOM 967 CG GLN A 97 17.886 2.376 -4.254 1.00 0.27 C ATOM 968 CD GLN A 97 17.711 1.882 -5.668 1.00 0.35 C ATOM 969 OE1 GLN A 97 16.669 2.094 -6.289 1.00 1.06 O ATOM 970 NE2 GLN A 97 18.707 1.214 -6.190 1.00 1.29 N ATOM 0 H GLN A 97 15.971 2.527 -2.222 1.00 0.21 H new ATOM 0 HA GLN A 97 18.235 4.273 -2.235 1.00 0.22 H new ATOM 0 HB2 GLN A 97 16.065 3.491 -4.244 1.00 0.22 H new ATOM 0 HB3 GLN A 97 17.483 4.433 -4.662 1.00 0.22 H new ATOM 0 HG2 GLN A 97 18.945 2.547 -4.059 1.00 0.27 H new ATOM 0 HG3 GLN A 97 17.554 1.605 -3.558 1.00 0.27 H new ATOM 0 HE21 GLN A 97 19.556 1.057 -5.647 1.00 1.29 H new ATOM 0 HE22 GLN A 97 18.635 0.850 -7.140 1.00 1.29 H new ATOM 979 N LEU A 98 15.287 5.589 -2.659 1.00 0.21 N ATOM 980 CA LEU A 98 14.525 6.805 -2.753 1.00 0.24 C ATOM 981 C LEU A 98 14.106 7.483 -1.444 1.00 0.26 C ATOM 982 O LEU A 98 14.209 8.705 -1.327 1.00 0.32 O ATOM 983 CB LEU A 98 13.362 6.540 -3.642 1.00 0.20 C ATOM 984 CG LEU A 98 13.750 6.216 -5.083 1.00 0.24 C ATOM 985 CD1 LEU A 98 12.642 5.505 -5.761 1.00 0.21 C ATOM 986 CD2 LEU A 98 14.074 7.485 -5.837 1.00 0.28 C ATOM 0 H LEU A 98 14.721 4.748 -2.769 1.00 0.21 H new ATOM 0 HA LEU A 98 15.201 7.553 -3.167 1.00 0.24 H new ATOM 0 HB2 LEU A 98 12.787 5.709 -3.235 1.00 0.20 H new ATOM 0 HB3 LEU A 98 12.708 7.412 -3.639 1.00 0.20 H new ATOM 0 HG LEU A 98 14.632 5.576 -5.068 1.00 0.24 H new ATOM 0 HD11 LEU A 98 12.929 5.279 -6.788 1.00 0.21 H new ATOM 0 HD12 LEU A 98 12.427 4.577 -5.231 1.00 0.21 H new ATOM 0 HD13 LEU A 98 11.753 6.135 -5.763 1.00 0.21 H new ATOM 0 HD21 LEU A 98 14.349 7.239 -6.863 1.00 0.28 H new ATOM 0 HD22 LEU A 98 13.201 8.138 -5.842 1.00 0.28 H new ATOM 0 HD23 LEU A 98 14.906 7.995 -5.351 1.00 0.28 H new ATOM 998 N PHE A 99 13.623 6.727 -0.454 1.00 0.25 N ATOM 999 CA PHE A 99 13.079 7.405 0.730 1.00 0.32 C ATOM 1000 C PHE A 99 13.917 7.294 1.987 1.00 0.35 C ATOM 1001 O PHE A 99 14.074 8.291 2.697 1.00 0.54 O ATOM 1002 CB PHE A 99 11.696 6.857 1.080 1.00 0.35 C ATOM 1003 CG PHE A 99 10.538 7.313 0.239 1.00 0.38 C ATOM 1004 CD1 PHE A 99 10.579 8.494 -0.490 1.00 0.62 C ATOM 1005 CD2 PHE A 99 9.377 6.557 0.207 1.00 0.44 C ATOM 1006 CE1 PHE A 99 9.491 8.901 -1.227 1.00 0.64 C ATOM 1007 CE2 PHE A 99 8.293 6.966 -0.534 1.00 0.47 C ATOM 1008 CZ PHE A 99 8.356 8.139 -1.252 1.00 0.42 C ATOM 0 H PHE A 99 13.595 5.707 -0.441 1.00 0.25 H new ATOM 0 HA PHE A 99 13.057 8.454 0.433 1.00 0.32 H new ATOM 0 HB2 PHE A 99 11.742 5.769 1.028 1.00 0.35 H new ATOM 0 HB3 PHE A 99 11.483 7.118 2.117 1.00 0.35 H new ATOM 0 HD1 PHE A 99 11.474 9.099 -0.478 1.00 0.62 H new ATOM 0 HD2 PHE A 99 9.323 5.637 0.770 1.00 0.44 H new ATOM 0 HE1 PHE A 99 9.533 9.824 -1.787 1.00 0.64 H new ATOM 0 HE2 PHE A 99 7.394 6.368 -0.553 1.00 0.47 H new ATOM 0 HZ PHE A 99 7.506 8.458 -1.837 1.00 0.42 H new