USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 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 91 LYS NZ :NH3+ 156:sc= -0.0372 (180deg=-0.815) USER MOD Set 1.2: A 95 GLN : amide:sc= 0 X(o=-0.037,f=-0.051) USER MOD Set 2.1: A 67 CYS SG : rot 179:sc= -0.316 USER MOD Set 2.2: A 76 CYS SG : rot 70:sc= -0.102 USER MOD Set 2.3: A 112 CYS SG : rot -133:sc= -0.305 USER MOD Set 2.4: A 115 HIS : no HD1:sc= -0.0316 K(o=-0.75,f=-1.4) USER MOD Set 3.1: A 68 CYS SG : rot -173:sc= -1.43 USER MOD Set 3.2: A 108 HIS : no HD1:sc= -3.74! C(o=-5.2!,f=-8.7!) USER MOD Single : A 65 GLN : amide:sc= -0.619 K(o=-0.62,f=0) USER MOD Single : A 82 ASN : amide:sc= -0.6 K(o=-0.6,f=-0.047) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 170:sc= 0.198 USER MOD Single : A 87 LYS NZ :NH3+ 157:sc= -0.0692 (180deg=-0.423) USER MOD Single : A 90 GLN : amide:sc= 0.101 X(o=0.1,f=0) USER MOD Single : A 92 SER OG : rot 150:sc= 0 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 96 LYS NZ :NH3+ -154:sc= -0.062 (180deg=-0.625) USER MOD Single : A 97 LYS NZ :NH3+ 165:sc= -0.013 (180deg=-0.184) USER MOD Single : A 99 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.55) USER MOD Single : A 104 LYS NZ :NH3+ 148:sc= -0.2 (180deg=-1.06) USER MOD Single : A 105 SER OG : rot -120:sc= 1.44 USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 116 LYS NZ :NH3+ 126:sc= -0.134 (180deg=-0.588) USER MOD Single : A 117 ASN : amide:sc= -0.209 K(o=-0.21,f=-2.3!) USER MOD Single : A 120 GLN : amide:sc= -0.868 K(o=-0.87,f=-2.3!) USER MOD Single : A 121 SER OG : rot -41:sc= 0.615 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.312 -4.787 8.336 1.00 0.00 N ATOM 46 CA GLN A 65 -11.291 -5.140 6.922 1.00 0.00 C ATOM 47 C GLN A 65 -9.951 -5.753 6.530 1.00 0.00 C ATOM 48 O GLN A 65 -9.093 -5.996 7.379 1.00 0.00 O ATOM 49 CB GLN A 65 -11.553 -3.904 6.061 1.00 0.00 C ATOM 50 CG GLN A 65 -12.836 -3.164 6.403 1.00 0.00 C ATOM 51 CD GLN A 65 -13.984 -3.512 5.474 1.00 0.00 C ATOM 52 OE1 GLN A 65 -14.700 -2.630 5.001 1.00 0.00 O ATOM 53 NE2 GLN A 65 -14.180 -4.800 5.221 1.00 0.00 N ATOM 0 HA GLN A 65 -12.077 -5.876 6.752 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.713 -3.218 6.166 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.589 -4.206 5.014 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.122 -3.397 7.429 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.653 -2.090 6.360 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -13.563 -5.500 5.633 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -14.947 -5.090 4.614 1.00 0.00 H new ATOM 62 N LEU A 66 -9.782 -5.993 5.235 1.00 0.00 N ATOM 63 CA LEU A 66 -8.551 -6.573 4.716 1.00 0.00 C ATOM 64 C LEU A 66 -7.913 -5.643 3.687 1.00 0.00 C ATOM 65 O LEU A 66 -8.578 -4.770 3.129 1.00 0.00 O ATOM 66 CB LEU A 66 -8.835 -7.935 4.081 1.00 0.00 C ATOM 67 CG LEU A 66 -9.773 -8.842 4.880 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.965 -10.171 4.167 1.00 0.00 C ATOM 69 CD2 LEU A 66 -9.234 -9.061 6.286 1.00 0.00 C ATOM 0 H LEU A 66 -10.485 -5.794 4.524 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.857 -6.705 5.546 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.265 -7.775 3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.888 -8.455 3.936 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.743 -8.351 4.957 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.635 -10.803 4.750 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.397 -9.996 3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.001 -10.668 4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.914 -9.708 6.840 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.252 -9.530 6.230 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.150 -8.102 6.797 1.00 0.00 H new ATOM 81 N CYS A 67 -6.620 -5.834 3.441 1.00 0.00 N ATOM 82 CA CYS A 67 -5.891 -5.015 2.476 1.00 0.00 C ATOM 83 C CYS A 67 -6.456 -5.210 1.069 1.00 0.00 C ATOM 84 O CYS A 67 -7.095 -6.224 0.786 1.00 0.00 O ATOM 85 CB CYS A 67 -4.404 -5.368 2.507 1.00 0.00 C ATOM 86 SG CYS A 67 -3.372 -4.328 1.449 1.00 0.00 S ATOM 0 H CYS A 67 -6.054 -6.550 3.897 1.00 0.00 H new ATOM 0 HA CYS A 67 -6.010 -3.966 2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.045 -5.291 3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.283 -6.408 2.204 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.128 -4.688 1.567 1.00 0.00 H new ATOM 91 N CYS A 68 -6.212 -4.241 0.187 1.00 0.00 N ATOM 92 CA CYS A 68 -6.724 -4.310 -1.183 1.00 0.00 C ATOM 93 C CYS A 68 -5.609 -4.252 -2.225 1.00 0.00 C ATOM 94 O CYS A 68 -5.777 -3.656 -3.289 1.00 0.00 O ATOM 95 CB CYS A 68 -7.727 -3.179 -1.422 1.00 0.00 C ATOM 96 SG CYS A 68 -9.287 -3.393 -0.533 1.00 0.00 S ATOM 0 H CYS A 68 -5.667 -3.404 0.394 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.220 -5.274 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -7.274 -2.234 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -7.934 -3.108 -2.490 1.00 0.00 H new ATOM 0 HG CYS A 68 -10.128 -2.473 -0.904 1.00 0.00 H new ATOM 102 N LEU A 69 -4.471 -4.862 -1.916 1.00 0.00 N ATOM 103 CA LEU A 69 -3.351 -4.905 -2.850 1.00 0.00 C ATOM 104 C LEU A 69 -2.982 -6.349 -3.167 1.00 0.00 C ATOM 105 O LEU A 69 -3.197 -7.246 -2.352 1.00 0.00 O ATOM 106 CB LEU A 69 -2.141 -4.171 -2.276 1.00 0.00 C ATOM 107 CG LEU A 69 -2.385 -2.704 -1.936 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.179 -2.115 -1.223 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.701 -1.911 -3.196 1.00 0.00 C ATOM 0 H LEU A 69 -4.299 -5.333 -1.028 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.655 -4.407 -3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.814 -4.689 -1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.323 -4.232 -2.993 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.243 -2.643 -1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.371 -1.068 -0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.997 -2.666 -0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.304 -2.188 -1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.872 -0.867 -2.935 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -1.862 -1.979 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.595 -2.319 -3.668 1.00 0.00 H new ATOM 121 N ARG A 70 -2.430 -6.570 -4.355 1.00 0.00 N ATOM 122 CA ARG A 70 -2.037 -7.909 -4.771 1.00 0.00 C ATOM 123 C ARG A 70 -0.561 -7.955 -5.145 1.00 0.00 C ATOM 124 O ARG A 70 -0.112 -7.231 -6.033 1.00 0.00 O ATOM 125 CB ARG A 70 -2.878 -8.370 -5.962 1.00 0.00 C ATOM 126 CG ARG A 70 -4.374 -8.353 -5.702 1.00 0.00 C ATOM 127 CD ARG A 70 -5.132 -9.080 -6.800 1.00 0.00 C ATOM 128 NE ARG A 70 -4.903 -10.526 -6.755 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.781 -11.424 -6.295 1.00 0.00 C ATOM 130 NH1 ARG A 70 -6.961 -11.049 -5.809 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.469 -12.713 -6.312 1.00 0.00 N ATOM 0 H ARG A 70 -2.245 -5.841 -5.044 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.207 -8.579 -3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.660 -7.730 -6.817 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.578 -9.381 -6.236 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.584 -8.822 -4.740 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.723 -7.322 -5.637 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -6.198 -8.878 -6.700 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.824 -8.693 -7.771 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.008 -10.874 -7.100 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -7.211 -10.060 -5.782 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -7.616 -11.750 -5.463 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.564 -13.014 -6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -6.134 -13.403 -5.963 1.00 0.00 H new ATOM 145 N GLU A 71 0.191 -8.809 -4.461 1.00 0.00 N ATOM 146 CA GLU A 71 1.612 -8.959 -4.736 1.00 0.00 C ATOM 147 C GLU A 71 1.865 -10.241 -5.522 1.00 0.00 C ATOM 148 O GLU A 71 1.574 -11.338 -5.045 1.00 0.00 O ATOM 149 CB GLU A 71 2.415 -8.980 -3.435 1.00 0.00 C ATOM 150 CG GLU A 71 3.907 -9.163 -3.655 1.00 0.00 C ATOM 151 CD GLU A 71 4.590 -9.828 -2.478 1.00 0.00 C ATOM 152 OE1 GLU A 71 4.060 -10.846 -1.985 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.655 -9.337 -2.053 1.00 0.00 O ATOM 0 H GLU A 71 -0.160 -9.407 -3.713 1.00 0.00 H new ATOM 0 HA GLU A 71 1.936 -8.106 -5.332 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.246 -8.048 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.046 -9.786 -2.801 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.068 -9.763 -4.551 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.366 -8.191 -3.836 1.00 0.00 H new ATOM 160 N ASP A 72 2.402 -10.094 -6.730 1.00 0.00 N ATOM 161 CA ASP A 72 2.681 -11.240 -7.588 1.00 0.00 C ATOM 162 C ASP A 72 1.425 -12.079 -7.791 1.00 0.00 C ATOM 163 O ASP A 72 1.442 -13.297 -7.617 1.00 0.00 O ATOM 164 CB ASP A 72 3.798 -12.099 -6.993 1.00 0.00 C ATOM 165 CG ASP A 72 5.163 -11.463 -7.162 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.479 -10.525 -6.399 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.916 -11.900 -8.058 1.00 0.00 O ATOM 0 H ASP A 72 2.652 -9.192 -7.136 1.00 0.00 H new ATOM 0 HA ASP A 72 3.009 -10.865 -8.558 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.604 -12.261 -5.933 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.794 -13.079 -7.471 1.00 0.00 H new ATOM 172 N GLY A 73 0.335 -11.413 -8.158 1.00 0.00 N ATOM 173 CA GLY A 73 -0.920 -12.103 -8.381 1.00 0.00 C ATOM 174 C GLY A 73 -1.478 -12.745 -7.123 1.00 0.00 C ATOM 175 O GLY A 73 -2.433 -13.518 -7.189 1.00 0.00 O ATOM 0 H GLY A 73 0.300 -10.404 -8.305 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.651 -11.397 -8.776 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.775 -12.871 -9.141 1.00 0.00 H new ATOM 179 N GLU A 74 -0.891 -12.422 -5.971 1.00 0.00 N ATOM 180 CA GLU A 74 -1.343 -12.983 -4.705 1.00 0.00 C ATOM 181 C GLU A 74 -1.930 -11.901 -3.806 1.00 0.00 C ATOM 182 O GLU A 74 -1.283 -10.892 -3.521 1.00 0.00 O ATOM 183 CB GLU A 74 -0.195 -13.704 -3.998 1.00 0.00 C ATOM 184 CG GLU A 74 0.169 -15.029 -4.647 1.00 0.00 C ATOM 185 CD GLU A 74 -1.050 -15.890 -4.922 1.00 0.00 C ATOM 186 OE1 GLU A 74 -1.687 -16.344 -3.948 1.00 0.00 O ATOM 187 OE2 GLU A 74 -1.371 -16.103 -6.109 1.00 0.00 O ATOM 0 H GLU A 74 -0.105 -11.777 -5.892 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.129 -13.708 -4.918 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.682 -13.057 -3.991 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.470 -13.880 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.696 -14.840 -5.582 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.856 -15.572 -3.998 1.00 0.00 H new ATOM 194 N ARG A 75 -3.160 -12.129 -3.360 1.00 0.00 N ATOM 195 CA ARG A 75 -3.868 -11.178 -2.508 1.00 0.00 C ATOM 196 C ARG A 75 -3.214 -11.039 -1.137 1.00 0.00 C ATOM 197 O ARG A 75 -2.874 -12.030 -0.492 1.00 0.00 O ATOM 198 CB ARG A 75 -5.321 -11.618 -2.341 1.00 0.00 C ATOM 199 CG ARG A 75 -6.187 -10.608 -1.608 1.00 0.00 C ATOM 200 CD ARG A 75 -6.427 -9.367 -2.450 1.00 0.00 C ATOM 201 NE ARG A 75 -7.509 -8.542 -1.906 1.00 0.00 N ATOM 202 CZ ARG A 75 -8.622 -8.200 -2.565 1.00 0.00 C ATOM 203 NH1 ARG A 75 -8.837 -8.590 -3.820 1.00 0.00 N ATOM 204 NH2 ARG A 75 -9.535 -7.454 -1.959 1.00 0.00 N ATOM 0 H ARG A 75 -3.692 -12.972 -3.576 1.00 0.00 H new ATOM 0 HA ARG A 75 -3.825 -10.204 -2.995 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.750 -11.804 -3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.345 -12.564 -1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.143 -11.065 -1.351 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -5.706 -10.326 -0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.511 -8.779 -2.500 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.672 -9.662 -3.470 1.00 0.00 H new ATOM 0 HE ARG A 75 -7.406 -8.202 -0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.144 -9.163 -4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.694 -8.315 -4.300 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.386 -7.146 -0.998 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.387 -7.188 -2.454 1.00 0.00 H new ATOM 218 N CYS A 76 -3.056 -9.793 -0.697 1.00 0.00 N ATOM 219 CA CYS A 76 -2.458 -9.505 0.601 1.00 0.00 C ATOM 220 C CYS A 76 -3.167 -10.288 1.705 1.00 0.00 C ATOM 221 O CYS A 76 -2.594 -11.203 2.296 1.00 0.00 O ATOM 222 CB CYS A 76 -2.532 -8.005 0.890 1.00 0.00 C ATOM 223 SG CYS A 76 -1.715 -7.502 2.421 1.00 0.00 S ATOM 0 H CYS A 76 -3.335 -8.965 -1.223 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.412 -9.812 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.083 -7.464 0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.579 -7.707 0.936 1.00 0.00 H new ATOM 0 HG CYS A 76 -0.428 -7.622 2.285 1.00 0.00 H new ATOM 228 N GLY A 77 -4.418 -9.925 1.974 1.00 0.00 N ATOM 229 CA GLY A 77 -5.185 -10.612 2.997 1.00 0.00 C ATOM 230 C GLY A 77 -4.950 -10.061 4.392 1.00 0.00 C ATOM 231 O GLY A 77 -5.687 -10.387 5.322 1.00 0.00 O ATOM 0 H GLY A 77 -4.913 -9.168 1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -6.246 -10.538 2.758 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -4.929 -11.671 2.984 1.00 0.00 H new ATOM 235 N ARG A 78 -3.921 -9.231 4.544 1.00 0.00 N ATOM 236 CA ARG A 78 -3.610 -8.642 5.841 1.00 0.00 C ATOM 237 C ARG A 78 -4.648 -7.588 6.216 1.00 0.00 C ATOM 238 O ARG A 78 -5.118 -6.835 5.365 1.00 0.00 O ATOM 239 CB ARG A 78 -2.212 -8.023 5.827 1.00 0.00 C ATOM 240 CG ARG A 78 -1.769 -7.502 7.185 1.00 0.00 C ATOM 241 CD ARG A 78 -0.367 -6.920 7.132 1.00 0.00 C ATOM 242 NE ARG A 78 0.053 -6.391 8.426 1.00 0.00 N ATOM 243 CZ ARG A 78 0.417 -7.156 9.449 1.00 0.00 C ATOM 244 NH1 ARG A 78 0.407 -8.477 9.329 1.00 0.00 N ATOM 245 NH2 ARG A 78 0.789 -6.602 10.595 1.00 0.00 N ATOM 0 H ARG A 78 -3.293 -8.953 3.790 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.634 -9.434 6.589 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.496 -8.768 5.481 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -2.192 -7.204 5.108 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.467 -6.739 7.528 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.800 -8.312 7.914 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.334 -7.690 6.810 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.332 -6.126 6.386 1.00 0.00 H new ATOM 0 HE ARG A 78 0.068 -5.379 8.551 1.00 0.00 H new ATOM 0 HH11 ARG A 78 0.119 -8.907 8.450 1.00 0.00 H new ATOM 0 HH12 ARG A 78 0.687 -9.063 10.116 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.796 -5.587 10.692 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.068 -7.191 11.379 1.00 0.00 H new ATOM 259 N ALA A 79 -4.997 -7.541 7.496 1.00 0.00 N ATOM 260 CA ALA A 79 -5.987 -6.590 7.989 1.00 0.00 C ATOM 261 C ALA A 79 -5.632 -5.155 7.609 1.00 0.00 C ATOM 262 O ALA A 79 -4.482 -4.732 7.744 1.00 0.00 O ATOM 263 CB ALA A 79 -6.127 -6.712 9.499 1.00 0.00 C ATOM 0 H ALA A 79 -4.608 -8.152 8.214 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.940 -6.832 7.517 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -6.869 -5.997 9.855 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.446 -7.723 9.754 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.167 -6.504 9.971 1.00 0.00 H new ATOM 269 N ALA A 80 -6.627 -4.412 7.130 1.00 0.00 N ATOM 270 CA ALA A 80 -6.422 -3.021 6.750 1.00 0.00 C ATOM 271 C ALA A 80 -6.015 -2.202 7.969 1.00 0.00 C ATOM 272 O ALA A 80 -6.337 -2.565 9.101 1.00 0.00 O ATOM 273 CB ALA A 80 -7.683 -2.449 6.119 1.00 0.00 C ATOM 0 H ALA A 80 -7.580 -4.751 6.997 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.621 -2.973 6.013 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.511 -1.409 5.841 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.938 -3.025 5.229 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.504 -2.503 6.834 1.00 0.00 H new ATOM 279 N GLY A 81 -5.317 -1.096 7.740 1.00 0.00 N ATOM 280 CA GLY A 81 -4.870 -0.273 8.847 1.00 0.00 C ATOM 281 C GLY A 81 -5.531 1.090 8.902 1.00 0.00 C ATOM 282 O GLY A 81 -6.729 1.202 9.164 1.00 0.00 O ATOM 0 H GLY A 81 -5.054 -0.756 6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.066 -0.799 9.781 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.790 -0.140 8.776 1.00 0.00 H new ATOM 286 N ASN A 82 -4.738 2.130 8.664 1.00 0.00 N ATOM 287 CA ASN A 82 -5.233 3.502 8.717 1.00 0.00 C ATOM 288 C ASN A 82 -4.936 4.286 7.437 1.00 0.00 C ATOM 289 O ASN A 82 -5.544 5.326 7.188 1.00 0.00 O ATOM 290 CB ASN A 82 -4.592 4.217 9.907 1.00 0.00 C ATOM 291 CG ASN A 82 -5.607 4.897 10.803 1.00 0.00 C ATOM 292 OD1 ASN A 82 -5.431 4.958 12.020 1.00 0.00 O ATOM 293 ND2 ASN A 82 -6.674 5.414 10.207 1.00 0.00 N ATOM 0 H ASN A 82 -3.748 2.049 8.432 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.317 3.457 8.825 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.022 3.496 10.494 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -3.884 4.960 9.540 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -7.389 5.885 10.761 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -6.779 5.340 9.195 1.00 0.00 H new ATOM 300 N ALA A 83 -4.003 3.794 6.627 1.00 0.00 N ATOM 301 CA ALA A 83 -3.628 4.478 5.396 1.00 0.00 C ATOM 302 C ALA A 83 -4.568 4.142 4.245 1.00 0.00 C ATOM 303 O ALA A 83 -5.301 3.154 4.289 1.00 0.00 O ATOM 304 CB ALA A 83 -2.196 4.133 5.021 1.00 0.00 C ATOM 0 H ALA A 83 -3.495 2.927 6.801 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.707 5.549 5.580 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.927 4.650 4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.525 4.445 5.821 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.108 3.057 4.873 1.00 0.00 H new ATOM 310 N SER A 84 -4.534 4.979 3.215 1.00 0.00 N ATOM 311 CA SER A 84 -5.365 4.786 2.036 1.00 0.00 C ATOM 312 C SER A 84 -4.504 4.738 0.780 1.00 0.00 C ATOM 313 O SER A 84 -3.380 5.242 0.767 1.00 0.00 O ATOM 314 CB SER A 84 -6.390 5.917 1.913 1.00 0.00 C ATOM 315 OG SER A 84 -5.757 7.144 1.591 1.00 0.00 O ATOM 0 H SER A 84 -3.935 5.803 3.174 1.00 0.00 H new ATOM 0 HA SER A 84 -5.892 3.838 2.143 1.00 0.00 H new ATOM 0 HB2 SER A 84 -7.121 5.668 1.144 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.937 6.021 2.850 1.00 0.00 H new ATOM 0 HG SER A 84 -6.432 7.851 1.516 1.00 0.00 H new ATOM 321 N PHE A 85 -5.034 4.127 -0.268 1.00 0.00 N ATOM 322 CA PHE A 85 -4.323 4.024 -1.535 1.00 0.00 C ATOM 323 C PHE A 85 -4.464 5.328 -2.312 1.00 0.00 C ATOM 324 O PHE A 85 -5.577 5.773 -2.595 1.00 0.00 O ATOM 325 CB PHE A 85 -4.886 2.857 -2.340 1.00 0.00 C ATOM 326 CG PHE A 85 -4.149 2.548 -3.613 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.891 1.964 -3.586 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.739 2.804 -4.838 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.238 1.646 -4.763 1.00 0.00 C ATOM 330 CE2 PHE A 85 -4.097 2.480 -6.013 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.847 1.901 -5.978 1.00 0.00 C ATOM 0 H PHE A 85 -5.957 3.693 -0.267 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.264 3.844 -1.348 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.883 1.967 -1.711 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.927 3.072 -2.583 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.418 1.756 -2.638 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.716 3.264 -4.874 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.255 1.200 -4.733 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.573 2.680 -6.961 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.343 1.647 -6.899 1.00 0.00 H new ATOM 341 N SER A 86 -3.336 5.943 -2.648 1.00 0.00 N ATOM 342 CA SER A 86 -3.354 7.206 -3.374 1.00 0.00 C ATOM 343 C SER A 86 -2.464 7.157 -4.607 1.00 0.00 C ATOM 344 O SER A 86 -2.015 6.090 -5.028 1.00 0.00 O ATOM 345 CB SER A 86 -2.890 8.341 -2.462 1.00 0.00 C ATOM 346 OG SER A 86 -1.490 8.282 -2.251 1.00 0.00 O ATOM 0 H SER A 86 -2.404 5.590 -2.431 1.00 0.00 H new ATOM 0 HA SER A 86 -4.379 7.384 -3.698 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.154 9.301 -2.906 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.409 8.279 -1.505 1.00 0.00 H new ATOM 0 HG SER A 86 -1.192 9.101 -1.803 1.00 0.00 H new ATOM 352 N LYS A 87 -2.245 8.327 -5.196 1.00 0.00 N ATOM 353 CA LYS A 87 -1.401 8.459 -6.377 1.00 0.00 C ATOM 354 C LYS A 87 0.073 8.419 -5.984 1.00 0.00 C ATOM 355 O LYS A 87 0.901 7.828 -6.678 1.00 0.00 O ATOM 356 CB LYS A 87 -1.722 9.763 -7.106 1.00 0.00 C ATOM 357 CG LYS A 87 -3.208 10.080 -7.151 1.00 0.00 C ATOM 358 CD LYS A 87 -3.477 11.396 -7.860 1.00 0.00 C ATOM 359 CE LYS A 87 -4.832 11.968 -7.475 1.00 0.00 C ATOM 360 NZ LYS A 87 -4.873 12.392 -6.047 1.00 0.00 N ATOM 0 H LYS A 87 -2.645 9.207 -4.870 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.602 7.623 -7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.198 10.583 -6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.340 9.704 -8.125 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.737 9.276 -7.662 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.602 10.126 -6.136 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -2.694 12.112 -7.610 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -3.438 11.244 -8.939 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -5.060 12.822 -8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -5.605 11.221 -7.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -5.621 13.103 -5.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -5.072 11.567 -5.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -3.955 12.802 -5.780 1.00 0.00 H new ATOM 374 N ARG A 88 0.390 9.070 -4.865 1.00 0.00 N ATOM 375 CA ARG A 88 1.757 9.115 -4.355 1.00 0.00 C ATOM 376 C ARG A 88 2.319 7.703 -4.220 1.00 0.00 C ATOM 377 O ARG A 88 3.465 7.443 -4.585 1.00 0.00 O ATOM 378 CB ARG A 88 1.784 9.876 -3.015 1.00 0.00 C ATOM 379 CG ARG A 88 2.957 9.546 -2.092 1.00 0.00 C ATOM 380 CD ARG A 88 2.725 8.273 -1.282 1.00 0.00 C ATOM 381 NE ARG A 88 1.329 8.122 -0.849 1.00 0.00 N ATOM 382 CZ ARG A 88 0.918 7.974 0.417 1.00 0.00 C ATOM 383 NH1 ARG A 88 1.777 7.954 1.432 1.00 0.00 N ATOM 384 NH2 ARG A 88 -0.376 7.830 0.665 1.00 0.00 N ATOM 0 H ARG A 88 -0.287 9.575 -4.293 1.00 0.00 H new ATOM 0 HA ARG A 88 2.394 9.650 -5.059 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.800 10.945 -3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 88 0.856 9.670 -2.482 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.863 9.433 -2.688 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.125 10.380 -1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 88 3.010 7.409 -1.882 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.374 8.281 -0.406 1.00 0.00 H new ATOM 0 HE ARG A 88 0.612 8.131 -1.574 1.00 0.00 H new ATOM 0 HH11 ARG A 88 2.777 8.053 1.256 1.00 0.00 H new ATOM 0 HH12 ARG A 88 1.436 7.840 2.387 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -1.046 7.833 -0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -0.702 7.716 1.625 1.00 0.00 H new ATOM 398 N ILE A 89 1.502 6.791 -3.704 1.00 0.00 N ATOM 399 CA ILE A 89 1.920 5.407 -3.543 1.00 0.00 C ATOM 400 C ILE A 89 2.059 4.739 -4.906 1.00 0.00 C ATOM 401 O ILE A 89 2.903 3.865 -5.097 1.00 0.00 O ATOM 402 CB ILE A 89 0.927 4.615 -2.670 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.786 5.284 -1.299 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.385 3.172 -2.521 1.00 0.00 C ATOM 405 CD1 ILE A 89 0.047 4.447 -0.277 1.00 0.00 C ATOM 0 H ILE A 89 0.551 6.986 -3.392 1.00 0.00 H new ATOM 0 HA ILE A 89 2.886 5.408 -3.039 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.048 4.613 -3.157 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.780 5.514 -0.915 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.264 6.233 -1.422 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.673 2.626 -1.902 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.443 2.705 -3.504 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.368 3.149 -2.050 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.010 4.991 0.666 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.960 4.238 -0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.579 3.508 -0.123 1.00 0.00 H new ATOM 417 N GLN A 90 1.227 5.162 -5.855 1.00 0.00 N ATOM 418 CA GLN A 90 1.271 4.622 -7.208 1.00 0.00 C ATOM 419 C GLN A 90 2.612 4.964 -7.851 1.00 0.00 C ATOM 420 O GLN A 90 3.263 4.113 -8.456 1.00 0.00 O ATOM 421 CB GLN A 90 0.118 5.185 -8.043 1.00 0.00 C ATOM 422 CG GLN A 90 -0.120 4.441 -9.349 1.00 0.00 C ATOM 423 CD GLN A 90 0.409 5.192 -10.556 1.00 0.00 C ATOM 424 OE1 GLN A 90 -0.298 6.001 -11.156 1.00 0.00 O ATOM 425 NE2 GLN A 90 1.656 4.921 -10.921 1.00 0.00 N ATOM 0 H GLN A 90 0.515 5.877 -5.710 1.00 0.00 H new ATOM 0 HA GLN A 90 1.164 3.538 -7.165 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.795 5.157 -7.449 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.321 6.233 -8.265 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.358 3.463 -9.297 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.189 4.268 -9.474 1.00 0.00 H new ATOM 0 HE21 GLN A 90 2.206 4.243 -10.394 1.00 0.00 H new ATOM 0 HE22 GLN A 90 2.065 5.391 -11.729 1.00 0.00 H new ATOM 434 N LYS A 91 3.011 6.224 -7.707 1.00 0.00 N ATOM 435 CA LYS A 91 4.282 6.699 -8.238 1.00 0.00 C ATOM 436 C LYS A 91 5.428 5.983 -7.531 1.00 0.00 C ATOM 437 O LYS A 91 6.395 5.554 -8.161 1.00 0.00 O ATOM 438 CB LYS A 91 4.388 8.216 -8.036 1.00 0.00 C ATOM 439 CG LYS A 91 5.772 8.801 -8.285 1.00 0.00 C ATOM 440 CD LYS A 91 5.990 9.140 -9.749 1.00 0.00 C ATOM 441 CE LYS A 91 6.902 10.348 -9.903 1.00 0.00 C ATOM 442 NZ LYS A 91 7.999 10.350 -8.896 1.00 0.00 N ATOM 0 H LYS A 91 2.467 6.938 -7.223 1.00 0.00 H new ATOM 0 HA LYS A 91 4.340 6.484 -9.305 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.677 8.707 -8.701 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.087 8.454 -7.016 1.00 0.00 H new ATOM 0 HG2 LYS A 91 5.900 9.700 -7.682 1.00 0.00 H new ATOM 0 HG3 LYS A 91 6.531 8.089 -7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.427 8.283 -10.262 1.00 0.00 H new ATOM 0 HD3 LYS A 91 5.031 9.342 -10.225 1.00 0.00 H new ATOM 0 HE2 LYS A 91 7.330 10.354 -10.905 1.00 0.00 H new ATOM 0 HE3 LYS A 91 6.315 11.261 -9.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 8.798 10.910 -9.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 7.654 10.767 -8.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 8.312 9.374 -8.721 1.00 0.00 H new ATOM 456 N SER A 92 5.303 5.859 -6.213 1.00 0.00 N ATOM 457 CA SER A 92 6.310 5.183 -5.406 1.00 0.00 C ATOM 458 C SER A 92 6.528 3.765 -5.918 1.00 0.00 C ATOM 459 O SER A 92 7.660 3.295 -6.012 1.00 0.00 O ATOM 460 CB SER A 92 5.878 5.153 -3.939 1.00 0.00 C ATOM 461 OG SER A 92 6.682 4.262 -3.186 1.00 0.00 O ATOM 0 H SER A 92 4.511 6.220 -5.681 1.00 0.00 H new ATOM 0 HA SER A 92 7.248 5.732 -5.484 1.00 0.00 H new ATOM 0 HB2 SER A 92 5.947 6.155 -3.516 1.00 0.00 H new ATOM 0 HB3 SER A 92 4.833 4.850 -3.871 1.00 0.00 H new ATOM 0 HG SER A 92 6.744 4.580 -2.261 1.00 0.00 H new ATOM 467 N ILE A 93 5.431 3.091 -6.249 1.00 0.00 N ATOM 468 CA ILE A 93 5.496 1.730 -6.767 1.00 0.00 C ATOM 469 C ILE A 93 6.122 1.719 -8.158 1.00 0.00 C ATOM 470 O ILE A 93 7.009 0.917 -8.447 1.00 0.00 O ATOM 471 CB ILE A 93 4.090 1.087 -6.835 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.482 0.980 -5.436 1.00 0.00 C ATOM 473 CG2 ILE A 93 4.154 -0.289 -7.487 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.978 0.813 -5.442 1.00 0.00 C ATOM 0 H ILE A 93 4.486 3.466 -6.167 1.00 0.00 H new ATOM 0 HA ILE A 93 6.114 1.148 -6.083 1.00 0.00 H new ATOM 0 HB ILE A 93 3.454 1.728 -7.446 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.931 0.133 -4.917 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.738 1.874 -4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 93 3.154 -0.721 -7.524 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.545 -0.194 -8.500 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.808 -0.938 -6.905 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.616 0.744 -4.416 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.519 1.671 -5.932 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.715 -0.097 -5.982 1.00 0.00 H new ATOM 486 N SER A 94 5.653 2.621 -9.015 1.00 0.00 N ATOM 487 CA SER A 94 6.156 2.718 -10.380 1.00 0.00 C ATOM 488 C SER A 94 7.665 2.937 -10.393 1.00 0.00 C ATOM 489 O SER A 94 8.371 2.405 -11.251 1.00 0.00 O ATOM 490 CB SER A 94 5.453 3.856 -11.122 1.00 0.00 C ATOM 491 OG SER A 94 5.712 3.794 -12.514 1.00 0.00 O ATOM 0 H SER A 94 4.924 3.296 -8.787 1.00 0.00 H new ATOM 0 HA SER A 94 5.944 1.777 -10.887 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.379 3.800 -10.946 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.791 4.815 -10.728 1.00 0.00 H new ATOM 0 HG SER A 94 5.250 4.531 -12.966 1.00 0.00 H new ATOM 497 N GLN A 95 8.156 3.725 -9.442 1.00 0.00 N ATOM 498 CA GLN A 95 9.584 4.003 -9.342 1.00 0.00 C ATOM 499 C GLN A 95 10.327 2.752 -8.886 1.00 0.00 C ATOM 500 O GLN A 95 11.409 2.439 -9.386 1.00 0.00 O ATOM 501 CB GLN A 95 9.834 5.151 -8.361 1.00 0.00 C ATOM 502 CG GLN A 95 11.153 5.880 -8.576 1.00 0.00 C ATOM 503 CD GLN A 95 11.059 6.963 -9.636 1.00 0.00 C ATOM 504 OE1 GLN A 95 11.467 6.771 -10.781 1.00 0.00 O ATOM 505 NE2 GLN A 95 10.503 8.107 -9.258 1.00 0.00 N ATOM 0 H GLN A 95 7.586 4.182 -8.730 1.00 0.00 H new ATOM 0 HA GLN A 95 9.954 4.297 -10.324 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.018 5.869 -8.443 1.00 0.00 H new ATOM 0 HB3 GLN A 95 9.811 4.757 -7.345 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.474 6.326 -7.635 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.918 5.160 -8.865 1.00 0.00 H new ATOM 0 HE21 GLN A 95 10.178 8.224 -8.298 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.400 8.870 -9.927 1.00 0.00 H new ATOM 514 N LYS A 96 9.736 2.039 -7.930 1.00 0.00 N ATOM 515 CA LYS A 96 10.329 0.810 -7.416 1.00 0.00 C ATOM 516 C LYS A 96 10.281 -0.285 -8.472 1.00 0.00 C ATOM 517 O LYS A 96 11.190 -1.107 -8.571 1.00 0.00 O ATOM 518 CB LYS A 96 9.586 0.322 -6.169 1.00 0.00 C ATOM 519 CG LYS A 96 9.774 1.198 -4.942 1.00 0.00 C ATOM 520 CD LYS A 96 9.591 0.395 -3.664 1.00 0.00 C ATOM 521 CE LYS A 96 10.916 0.163 -2.957 1.00 0.00 C ATOM 522 NZ LYS A 96 11.970 -0.325 -3.889 1.00 0.00 N ATOM 0 H LYS A 96 8.848 2.292 -7.497 1.00 0.00 H new ATOM 0 HA LYS A 96 11.365 1.029 -7.156 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.522 0.260 -6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.921 -0.688 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.769 1.642 -4.957 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.058 2.020 -4.965 1.00 0.00 H new ATOM 0 HD2 LYS A 96 8.909 0.922 -2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 96 9.130 -0.564 -3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 96 11.246 1.092 -2.492 1.00 0.00 H new ATOM 0 HE3 LYS A 96 10.777 -0.563 -2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 12.677 -0.873 -3.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 11.538 -0.930 -4.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 12.433 0.487 -4.345 1.00 0.00 H new ATOM 536 N LYS A 97 9.209 -0.280 -9.261 1.00 0.00 N ATOM 537 CA LYS A 97 9.013 -1.287 -10.296 1.00 0.00 C ATOM 538 C LYS A 97 8.828 -2.656 -9.650 1.00 0.00 C ATOM 539 O LYS A 97 9.764 -3.450 -9.565 1.00 0.00 O ATOM 540 CB LYS A 97 10.194 -1.312 -11.272 1.00 0.00 C ATOM 541 CG LYS A 97 10.323 -0.051 -12.116 1.00 0.00 C ATOM 542 CD LYS A 97 9.663 -0.217 -13.476 1.00 0.00 C ATOM 543 CE LYS A 97 9.969 0.957 -14.396 1.00 0.00 C ATOM 544 NZ LYS A 97 11.403 0.991 -14.802 1.00 0.00 N ATOM 0 H LYS A 97 8.463 0.413 -9.201 1.00 0.00 H new ATOM 0 HA LYS A 97 8.118 -1.032 -10.863 1.00 0.00 H new ATOM 0 HB2 LYS A 97 11.116 -1.456 -10.708 1.00 0.00 H new ATOM 0 HB3 LYS A 97 10.088 -2.171 -11.934 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.867 0.788 -11.590 1.00 0.00 H new ATOM 0 HG3 LYS A 97 11.377 0.192 -12.250 1.00 0.00 H new ATOM 0 HD2 LYS A 97 10.009 -1.142 -13.938 1.00 0.00 H new ATOM 0 HD3 LYS A 97 8.584 -0.308 -13.349 1.00 0.00 H new ATOM 0 HE2 LYS A 97 9.342 0.893 -15.285 1.00 0.00 H new ATOM 0 HE3 LYS A 97 9.713 1.889 -13.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 11.520 1.634 -15.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 11.981 1.328 -14.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 11.710 0.035 -15.072 1.00 0.00 H new ATOM 558 N VAL A 98 7.612 -2.912 -9.178 1.00 0.00 N ATOM 559 CA VAL A 98 7.290 -4.174 -8.524 1.00 0.00 C ATOM 560 C VAL A 98 5.895 -4.650 -8.908 1.00 0.00 C ATOM 561 O VAL A 98 5.132 -3.919 -9.539 1.00 0.00 O ATOM 562 CB VAL A 98 7.373 -4.039 -6.992 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.815 -3.844 -6.550 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.503 -2.889 -6.511 1.00 0.00 C ATOM 0 H VAL A 98 6.831 -2.259 -9.237 1.00 0.00 H new ATOM 0 HA VAL A 98 8.023 -4.907 -8.860 1.00 0.00 H new ATOM 0 HB VAL A 98 7.001 -4.960 -6.544 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.853 -3.751 -5.465 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.410 -4.702 -6.862 1.00 0.00 H new ATOM 0 HG13 VAL A 98 9.216 -2.939 -7.006 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.574 -2.808 -5.426 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.844 -1.959 -6.967 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.467 -3.074 -6.794 1.00 0.00 H new ATOM 574 N LYS A 99 5.561 -5.876 -8.518 1.00 0.00 N ATOM 575 CA LYS A 99 4.258 -6.444 -8.836 1.00 0.00 C ATOM 576 C LYS A 99 3.236 -6.135 -7.751 1.00 0.00 C ATOM 577 O LYS A 99 2.816 -7.017 -7.002 1.00 0.00 O ATOM 578 CB LYS A 99 4.373 -7.951 -9.049 1.00 0.00 C ATOM 579 CG LYS A 99 5.389 -8.317 -10.113 1.00 0.00 C ATOM 580 CD LYS A 99 5.023 -9.602 -10.833 1.00 0.00 C ATOM 581 CE LYS A 99 5.642 -9.647 -12.220 1.00 0.00 C ATOM 582 NZ LYS A 99 7.012 -9.060 -12.234 1.00 0.00 N ATOM 0 H LYS A 99 6.173 -6.492 -7.983 1.00 0.00 H new ATOM 0 HA LYS A 99 3.909 -5.983 -9.760 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.651 -8.426 -8.108 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.398 -8.349 -9.331 1.00 0.00 H new ATOM 0 HG2 LYS A 99 5.464 -7.505 -10.837 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.371 -8.426 -9.653 1.00 0.00 H new ATOM 0 HD2 LYS A 99 5.364 -10.458 -10.251 1.00 0.00 H new ATOM 0 HD3 LYS A 99 3.939 -9.682 -10.912 1.00 0.00 H new ATOM 0 HE2 LYS A 99 5.686 -10.680 -12.565 1.00 0.00 H new ATOM 0 HE3 LYS A 99 5.007 -9.104 -12.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 7.544 -9.439 -13.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 6.946 -8.025 -12.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 7.504 -9.306 -11.351 1.00 0.00 H new ATOM 596 N ILE A 100 2.848 -4.870 -7.673 1.00 0.00 N ATOM 597 CA ILE A 100 1.865 -4.425 -6.698 1.00 0.00 C ATOM 598 C ILE A 100 0.888 -3.453 -7.343 1.00 0.00 C ATOM 599 O ILE A 100 1.281 -2.393 -7.828 1.00 0.00 O ATOM 600 CB ILE A 100 2.529 -3.746 -5.483 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.501 -4.708 -4.800 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.472 -3.267 -4.496 1.00 0.00 C ATOM 603 CD1 ILE A 100 4.199 -4.111 -3.598 1.00 0.00 C ATOM 0 H ILE A 100 3.203 -4.130 -8.278 1.00 0.00 H new ATOM 0 HA ILE A 100 1.334 -5.310 -6.347 1.00 0.00 H new ATOM 0 HB ILE A 100 3.089 -2.880 -5.835 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.958 -5.600 -4.488 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.251 -5.028 -5.523 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.958 -2.790 -3.645 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.814 -2.549 -4.987 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.886 -4.118 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.873 -4.850 -3.164 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.771 -3.236 -3.907 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.457 -3.817 -2.856 1.00 0.00 H new ATOM 615 N GLU A 101 -0.383 -3.826 -7.359 1.00 0.00 N ATOM 616 CA GLU A 101 -1.410 -2.983 -7.947 1.00 0.00 C ATOM 617 C GLU A 101 -2.732 -3.170 -7.226 1.00 0.00 C ATOM 618 O GLU A 101 -2.872 -4.052 -6.378 1.00 0.00 O ATOM 619 CB GLU A 101 -1.573 -3.297 -9.435 1.00 0.00 C ATOM 620 CG GLU A 101 -2.118 -4.688 -9.708 1.00 0.00 C ATOM 621 CD GLU A 101 -2.213 -4.993 -11.190 1.00 0.00 C ATOM 622 OE1 GLU A 101 -2.043 -4.058 -12.000 1.00 0.00 O ATOM 623 OE2 GLU A 101 -2.457 -6.167 -11.539 1.00 0.00 O ATOM 0 H GLU A 101 -0.726 -4.705 -6.972 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.100 -1.943 -7.841 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.241 -2.560 -9.882 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.606 -3.192 -9.928 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.476 -5.427 -9.229 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.106 -4.783 -9.257 1.00 0.00 H new ATOM 630 N LEU A 102 -3.702 -2.340 -7.570 1.00 0.00 N ATOM 631 CA LEU A 102 -5.011 -2.406 -6.947 1.00 0.00 C ATOM 632 C LEU A 102 -5.912 -3.428 -7.637 1.00 0.00 C ATOM 633 O LEU A 102 -5.852 -3.611 -8.854 1.00 0.00 O ATOM 634 CB LEU A 102 -5.674 -1.031 -6.973 1.00 0.00 C ATOM 635 CG LEU A 102 -7.132 -1.036 -6.542 1.00 0.00 C ATOM 636 CD1 LEU A 102 -7.261 -1.388 -5.069 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.790 0.292 -6.823 1.00 0.00 C ATOM 0 H LEU A 102 -3.607 -1.612 -8.278 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.870 -2.724 -5.914 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -5.116 -0.358 -6.322 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.606 -0.626 -7.983 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.645 -1.800 -7.127 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -8.313 -1.385 -4.785 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.841 -2.378 -4.893 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.722 -0.654 -4.471 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.832 0.257 -6.504 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.270 1.079 -6.277 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.745 0.501 -7.892 1.00 0.00 H new ATOM 649 N ASP A 103 -6.746 -4.091 -6.843 1.00 0.00 N ATOM 650 CA ASP A 103 -7.688 -5.072 -7.364 1.00 0.00 C ATOM 651 C ASP A 103 -9.060 -4.420 -7.478 1.00 0.00 C ATOM 652 O ASP A 103 -9.552 -3.825 -6.520 1.00 0.00 O ATOM 653 CB ASP A 103 -7.754 -6.303 -6.456 1.00 0.00 C ATOM 654 CG ASP A 103 -8.158 -7.560 -7.207 1.00 0.00 C ATOM 655 OD1 ASP A 103 -7.603 -7.801 -8.301 1.00 0.00 O ATOM 656 OD2 ASP A 103 -9.026 -8.304 -6.704 1.00 0.00 O ATOM 0 H ASP A 103 -6.788 -3.965 -5.832 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.355 -5.406 -8.347 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.781 -6.459 -5.990 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.467 -6.119 -5.652 1.00 0.00 H new ATOM 661 N LYS A 104 -9.668 -4.519 -8.650 1.00 0.00 N ATOM 662 CA LYS A 104 -10.970 -3.908 -8.888 1.00 0.00 C ATOM 663 C LYS A 104 -12.112 -4.682 -8.229 1.00 0.00 C ATOM 664 O LYS A 104 -13.267 -4.260 -8.291 1.00 0.00 O ATOM 665 CB LYS A 104 -11.216 -3.792 -10.390 1.00 0.00 C ATOM 666 CG LYS A 104 -10.107 -3.061 -11.126 1.00 0.00 C ATOM 667 CD LYS A 104 -10.543 -1.669 -11.549 1.00 0.00 C ATOM 668 CE LYS A 104 -10.216 -1.405 -13.010 1.00 0.00 C ATOM 669 NZ LYS A 104 -10.795 -2.445 -13.905 1.00 0.00 N ATOM 0 H LYS A 104 -9.282 -5.016 -9.452 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.953 -2.917 -8.434 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.325 -4.791 -10.811 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -12.159 -3.271 -10.558 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -9.229 -2.989 -10.484 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.813 -3.634 -12.005 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -11.615 -1.558 -11.389 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -10.048 -0.926 -10.924 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -10.599 -0.425 -13.296 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -9.134 -1.375 -13.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -11.042 -2.017 -14.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -10.098 -3.202 -14.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -11.650 -2.843 -13.467 1.00 0.00 H new ATOM 683 N SER A 105 -11.796 -5.810 -7.599 1.00 0.00 N ATOM 684 CA SER A 105 -12.817 -6.616 -6.939 1.00 0.00 C ATOM 685 C SER A 105 -13.179 -6.035 -5.573 1.00 0.00 C ATOM 686 O SER A 105 -14.252 -6.314 -5.038 1.00 0.00 O ATOM 687 CB SER A 105 -12.334 -8.059 -6.773 1.00 0.00 C ATOM 688 OG SER A 105 -11.382 -8.161 -5.728 1.00 0.00 O ATOM 0 H SER A 105 -10.849 -6.184 -7.532 1.00 0.00 H new ATOM 0 HA SER A 105 -13.707 -6.605 -7.568 1.00 0.00 H new ATOM 0 HB2 SER A 105 -13.183 -8.708 -6.560 1.00 0.00 H new ATOM 0 HB3 SER A 105 -11.893 -8.408 -7.707 1.00 0.00 H new ATOM 0 HG SER A 105 -10.536 -8.500 -6.088 1.00 0.00 H new ATOM 694 N ALA A 106 -12.281 -5.226 -5.015 1.00 0.00 N ATOM 695 CA ALA A 106 -12.503 -4.616 -3.708 1.00 0.00 C ATOM 696 C ALA A 106 -13.452 -3.426 -3.794 1.00 0.00 C ATOM 697 O ALA A 106 -14.163 -3.255 -4.785 1.00 0.00 O ATOM 698 CB ALA A 106 -11.179 -4.191 -3.092 1.00 0.00 C ATOM 0 H ALA A 106 -11.392 -4.978 -5.449 1.00 0.00 H new ATOM 0 HA ALA A 106 -12.970 -5.366 -3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.360 -3.738 -2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.537 -5.063 -2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.690 -3.467 -3.744 1.00 0.00 H new ATOM 704 N ARG A 107 -13.456 -2.603 -2.747 1.00 0.00 N ATOM 705 CA ARG A 107 -14.327 -1.434 -2.701 1.00 0.00 C ATOM 706 C ARG A 107 -13.626 -0.245 -2.052 1.00 0.00 C ATOM 707 O ARG A 107 -13.224 0.700 -2.730 1.00 0.00 O ATOM 708 CB ARG A 107 -15.618 -1.745 -1.927 1.00 0.00 C ATOM 709 CG ARG A 107 -15.943 -3.229 -1.815 1.00 0.00 C ATOM 710 CD ARG A 107 -17.268 -3.454 -1.105 1.00 0.00 C ATOM 711 NE ARG A 107 -18.252 -2.435 -1.460 1.00 0.00 N ATOM 712 CZ ARG A 107 -18.797 -2.323 -2.665 1.00 0.00 C ATOM 713 NH1 ARG A 107 -18.476 -3.181 -3.625 1.00 0.00 N ATOM 714 NH2 ARG A 107 -19.668 -1.356 -2.913 1.00 0.00 N ATOM 0 H ARG A 107 -12.868 -2.725 -1.923 1.00 0.00 H new ATOM 0 HA ARG A 107 -14.576 -1.177 -3.731 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -15.535 -1.327 -0.924 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -16.451 -1.239 -2.415 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -15.982 -3.671 -2.811 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -15.146 -3.738 -1.272 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -17.656 -4.440 -1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -17.109 -3.446 -0.027 1.00 0.00 H new ATOM 0 HE ARG A 107 -18.537 -1.771 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -17.809 -3.929 -3.438 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -18.897 -3.092 -4.550 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -19.921 -0.696 -2.177 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -20.086 -1.271 -3.840 1.00 0.00 H new ATOM 728 N HIS A 108 -13.470 -0.310 -0.735 1.00 0.00 N ATOM 729 CA HIS A 108 -12.844 0.764 0.020 1.00 0.00 C ATOM 730 C HIS A 108 -11.370 0.912 -0.332 1.00 0.00 C ATOM 731 O HIS A 108 -10.777 0.038 -0.964 1.00 0.00 O ATOM 732 CB HIS A 108 -12.990 0.496 1.520 1.00 0.00 C ATOM 733 CG HIS A 108 -12.159 -0.655 2.008 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.784 -0.659 1.950 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.510 -1.829 2.583 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.321 -1.783 2.465 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.348 -2.511 2.859 1.00 0.00 N ATOM 0 H HIS A 108 -13.771 -1.102 -0.167 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.348 1.694 -0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.710 1.394 2.070 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.038 0.298 1.745 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.515 -2.167 2.787 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.280 -2.059 2.549 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.290 -3.430 3.297 1.00 0.00 H new ATOM 746 N LEU A 109 -10.786 2.032 0.085 1.00 0.00 N ATOM 747 CA LEU A 109 -9.372 2.296 -0.149 1.00 0.00 C ATOM 748 C LEU A 109 -8.641 2.396 1.183 1.00 0.00 C ATOM 749 O LEU A 109 -8.406 3.488 1.701 1.00 0.00 O ATOM 750 CB LEU A 109 -9.177 3.580 -0.960 1.00 0.00 C ATOM 751 CG LEU A 109 -9.644 3.507 -2.414 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.168 4.725 -3.189 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.147 2.227 -3.071 1.00 0.00 C ATOM 0 H LEU A 109 -11.274 2.773 0.588 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.957 1.470 -0.727 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.712 4.390 -0.463 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.119 3.842 -0.947 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.734 3.498 -2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -9.510 4.656 -4.222 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -9.573 5.628 -2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.079 4.766 -3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.489 2.192 -4.105 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.057 2.206 -3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.538 1.365 -2.531 1.00 0.00 H new ATOM 765 N TYR A 110 -8.283 1.241 1.728 1.00 0.00 N ATOM 766 CA TYR A 110 -7.593 1.162 3.006 1.00 0.00 C ATOM 767 C TYR A 110 -6.593 0.019 2.967 1.00 0.00 C ATOM 768 O TYR A 110 -6.973 -1.149 2.878 1.00 0.00 O ATOM 769 CB TYR A 110 -8.580 0.938 4.160 1.00 0.00 C ATOM 770 CG TYR A 110 -9.605 2.040 4.337 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.258 3.264 4.894 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.925 1.849 3.955 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.200 4.265 5.060 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.871 2.842 4.116 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.504 4.048 4.668 1.00 0.00 C ATOM 776 OH TYR A 110 -12.445 5.038 4.832 1.00 0.00 O ATOM 0 H TYR A 110 -8.463 0.334 1.296 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.079 2.108 3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.103 -0.004 3.995 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.017 0.832 5.087 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -8.238 3.438 5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.219 0.904 3.523 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -9.915 5.212 5.495 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.893 2.673 3.810 1.00 0.00 H new ATOM 0 HH TYR A 110 -13.313 4.722 4.503 1.00 0.00 H new ATOM 786 N ILE A 111 -5.315 0.357 3.021 1.00 0.00 N ATOM 787 CA ILE A 111 -4.265 -0.644 2.983 1.00 0.00 C ATOM 788 C ILE A 111 -3.757 -0.961 4.382 1.00 0.00 C ATOM 789 O ILE A 111 -3.888 -0.152 5.301 1.00 0.00 O ATOM 790 CB ILE A 111 -3.085 -0.178 2.112 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.462 1.089 2.699 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.548 0.065 0.682 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.312 1.632 1.881 1.00 0.00 C ATOM 0 H ILE A 111 -4.981 1.318 3.091 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.698 -1.544 2.547 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.327 -0.961 2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.231 1.857 2.784 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.111 0.877 3.709 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.703 0.394 0.077 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.952 -0.859 0.268 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.320 0.834 0.675 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.919 2.531 2.357 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.524 0.881 1.817 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.662 1.876 0.878 1.00 0.00 H new ATOM 805 N CYS A 112 -3.182 -2.146 4.539 1.00 0.00 N ATOM 806 CA CYS A 112 -2.645 -2.568 5.824 1.00 0.00 C ATOM 807 C CYS A 112 -1.411 -1.748 6.181 1.00 0.00 C ATOM 808 O CYS A 112 -0.831 -1.080 5.324 1.00 0.00 O ATOM 809 CB CYS A 112 -2.290 -4.055 5.784 1.00 0.00 C ATOM 810 SG CYS A 112 -1.153 -4.501 4.452 1.00 0.00 S ATOM 0 H CYS A 112 -3.076 -2.832 3.791 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.406 -2.405 6.587 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.845 -4.338 6.738 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.207 -4.635 5.675 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.594 -5.561 3.842 1.00 0.00 H new ATOM 815 N ASP A 113 -1.014 -1.795 7.448 1.00 0.00 N ATOM 816 CA ASP A 113 0.159 -1.059 7.905 1.00 0.00 C ATOM 817 C ASP A 113 1.420 -1.596 7.242 1.00 0.00 C ATOM 818 O ASP A 113 2.299 -0.834 6.838 1.00 0.00 O ATOM 819 CB ASP A 113 0.295 -1.155 9.426 1.00 0.00 C ATOM 820 CG ASP A 113 -0.753 -0.341 10.156 1.00 0.00 C ATOM 821 OD1 ASP A 113 -0.820 0.885 9.924 1.00 0.00 O ATOM 822 OD2 ASP A 113 -1.504 -0.926 10.965 1.00 0.00 O ATOM 0 H ASP A 113 -1.486 -2.333 8.175 1.00 0.00 H new ATOM 0 HA ASP A 113 0.031 -0.013 7.626 1.00 0.00 H new ATOM 0 HB2 ASP A 113 0.215 -2.199 9.729 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.287 -0.812 9.721 1.00 0.00 H new ATOM 827 N TYR A 114 1.488 -2.916 7.114 1.00 0.00 N ATOM 828 CA TYR A 114 2.636 -3.579 6.508 1.00 0.00 C ATOM 829 C TYR A 114 3.027 -2.910 5.192 1.00 0.00 C ATOM 830 O TYR A 114 4.144 -2.412 5.048 1.00 0.00 O ATOM 831 CB TYR A 114 2.308 -5.060 6.281 1.00 0.00 C ATOM 832 CG TYR A 114 3.264 -5.785 5.358 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.512 -6.202 5.801 1.00 0.00 C ATOM 834 CD2 TYR A 114 2.910 -6.056 4.041 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.382 -6.868 4.958 1.00 0.00 C ATOM 836 CE2 TYR A 114 3.774 -6.721 3.193 1.00 0.00 C ATOM 837 CZ TYR A 114 5.008 -7.124 3.655 1.00 0.00 C ATOM 838 OH TYR A 114 5.870 -7.788 2.812 1.00 0.00 O ATOM 0 H TYR A 114 0.754 -3.553 7.425 1.00 0.00 H new ATOM 0 HA TYR A 114 3.486 -3.496 7.185 1.00 0.00 H new ATOM 0 HB2 TYR A 114 2.300 -5.568 7.245 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.301 -5.136 5.872 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.808 -6.003 6.820 1.00 0.00 H new ATOM 0 HD2 TYR A 114 1.944 -5.741 3.675 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.349 -7.186 5.318 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.484 -6.924 2.173 1.00 0.00 H new ATOM 0 HH TYR A 114 5.453 -7.888 1.931 1.00 0.00 H new ATOM 848 N HIS A 115 2.105 -2.896 4.236 1.00 0.00 N ATOM 849 CA HIS A 115 2.371 -2.293 2.935 1.00 0.00 C ATOM 850 C HIS A 115 2.671 -0.800 3.057 1.00 0.00 C ATOM 851 O HIS A 115 3.584 -0.293 2.406 1.00 0.00 O ATOM 852 CB HIS A 115 1.195 -2.526 1.985 1.00 0.00 C ATOM 853 CG HIS A 115 1.277 -3.830 1.253 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.214 -4.698 1.206 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.313 -4.362 0.558 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.620 -5.730 0.488 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.886 -5.572 0.074 1.00 0.00 N ATOM 0 H HIS A 115 1.171 -3.293 4.336 1.00 0.00 H new ATOM 0 HA HIS A 115 3.257 -2.776 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.265 -2.494 2.553 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.155 -1.712 1.261 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.287 -3.918 0.414 1.00 0.00 H new ATOM 0 HE1 HIS A 115 0.010 -6.592 0.263 1.00 0.00 H new ATOM 0 HE2 HIS A 115 2.427 -6.226 -0.492 1.00 0.00 H new ATOM 865 N LYS A 116 1.907 -0.098 3.891 1.00 0.00 N ATOM 866 CA LYS A 116 2.118 1.336 4.082 1.00 0.00 C ATOM 867 C LYS A 116 3.583 1.627 4.386 1.00 0.00 C ATOM 868 O LYS A 116 4.189 2.517 3.795 1.00 0.00 O ATOM 869 CB LYS A 116 1.251 1.865 5.228 1.00 0.00 C ATOM 870 CG LYS A 116 1.420 3.358 5.470 1.00 0.00 C ATOM 871 CD LYS A 116 1.190 3.723 6.929 1.00 0.00 C ATOM 872 CE LYS A 116 2.420 3.445 7.779 1.00 0.00 C ATOM 873 NZ LYS A 116 3.583 4.283 7.370 1.00 0.00 N ATOM 0 H LYS A 116 1.144 -0.493 4.440 1.00 0.00 H new ATOM 0 HA LYS A 116 1.834 1.839 3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.204 1.656 5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.500 1.325 6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.423 3.663 5.173 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.720 3.910 4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.927 4.778 7.003 1.00 0.00 H new ATOM 0 HD3 LYS A 116 0.344 3.156 7.317 1.00 0.00 H new ATOM 0 HE2 LYS A 116 2.187 3.635 8.827 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.686 2.391 7.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.949 4.796 8.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 4.331 3.673 6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.282 4.965 6.645 1.00 0.00 H new ATOM 887 N ASN A 117 4.139 0.857 5.313 1.00 0.00 N ATOM 888 CA ASN A 117 5.528 1.019 5.723 1.00 0.00 C ATOM 889 C ASN A 117 6.485 0.612 4.604 1.00 0.00 C ATOM 890 O ASN A 117 7.439 1.326 4.297 1.00 0.00 O ATOM 891 CB ASN A 117 5.789 0.175 6.972 1.00 0.00 C ATOM 892 CG ASN A 117 6.730 0.851 7.949 1.00 0.00 C ATOM 893 OD1 ASN A 117 6.918 2.066 7.906 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.314 0.066 8.846 1.00 0.00 N ATOM 0 H ASN A 117 3.644 0.108 5.798 1.00 0.00 H new ATOM 0 HA ASN A 117 5.705 2.071 5.947 1.00 0.00 H new ATOM 0 HB2 ASN A 117 4.842 -0.032 7.470 1.00 0.00 H new ATOM 0 HB3 ASN A 117 6.209 -0.786 6.675 1.00 0.00 H new ATOM 0 HD21 ASN A 117 7.948 0.466 9.537 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.128 -0.937 8.844 1.00 0.00 H new ATOM 901 N LEU A 118 6.214 -0.535 3.997 1.00 0.00 N ATOM 902 CA LEU A 118 7.047 -1.057 2.918 1.00 0.00 C ATOM 903 C LEU A 118 7.187 -0.053 1.773 1.00 0.00 C ATOM 904 O LEU A 118 8.263 0.094 1.194 1.00 0.00 O ATOM 905 CB LEU A 118 6.441 -2.365 2.395 1.00 0.00 C ATOM 906 CG LEU A 118 7.317 -3.169 1.428 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.777 -4.583 1.275 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.393 -2.483 0.072 1.00 0.00 C ATOM 0 H LEU A 118 5.418 -1.127 4.234 1.00 0.00 H new ATOM 0 HA LEU A 118 8.044 -1.241 3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 118 6.200 -2.998 3.249 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.501 -2.133 1.895 1.00 0.00 H new ATOM 0 HG LEU A 118 8.324 -3.222 1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.410 -5.141 0.585 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.773 -5.078 2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.760 -4.544 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.020 -3.071 -0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.391 -2.398 -0.349 1.00 0.00 H new ATOM 0 HD23 LEU A 118 7.822 -1.488 0.191 1.00 0.00 H new ATOM 920 N ILE A 119 6.106 0.654 1.470 1.00 0.00 N ATOM 921 CA ILE A 119 6.100 1.610 0.365 1.00 0.00 C ATOM 922 C ILE A 119 6.565 3.010 0.767 1.00 0.00 C ATOM 923 O ILE A 119 7.488 3.560 0.167 1.00 0.00 O ATOM 924 CB ILE A 119 4.690 1.712 -0.246 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.189 0.321 -0.629 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.697 2.637 -1.453 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.756 0.302 -1.120 1.00 0.00 C ATOM 0 H ILE A 119 5.221 0.585 1.973 1.00 0.00 H new ATOM 0 HA ILE A 119 6.812 1.226 -0.365 1.00 0.00 H new ATOM 0 HB ILE A 119 4.012 2.134 0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.835 -0.087 -1.406 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.276 -0.337 0.235 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.692 2.697 -1.871 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.023 3.631 -1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.381 2.247 -2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.472 -0.719 -1.373 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.098 0.679 -0.337 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.666 0.933 -2.004 1.00 0.00 H new ATOM 939 N GLN A 120 5.922 3.582 1.776 1.00 0.00 N ATOM 940 CA GLN A 120 6.242 4.939 2.226 1.00 0.00 C ATOM 941 C GLN A 120 7.675 5.107 2.726 1.00 0.00 C ATOM 942 O GLN A 120 8.352 6.069 2.361 1.00 0.00 O ATOM 943 CB GLN A 120 5.292 5.366 3.343 1.00 0.00 C ATOM 944 CG GLN A 120 3.988 5.959 2.845 1.00 0.00 C ATOM 945 CD GLN A 120 3.266 6.795 3.891 1.00 0.00 C ATOM 946 OE1 GLN A 120 2.043 6.734 4.005 1.00 0.00 O ATOM 947 NE2 GLN A 120 4.007 7.614 4.635 1.00 0.00 N ATOM 0 H GLN A 120 5.174 3.130 2.302 1.00 0.00 H new ATOM 0 HA GLN A 120 6.127 5.569 1.344 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.071 4.502 3.970 1.00 0.00 H new ATOM 0 HB3 GLN A 120 5.795 6.098 3.975 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.190 6.579 1.971 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.332 5.152 2.519 1.00 0.00 H new ATOM 0 HE21 GLN A 120 5.019 7.638 4.513 1.00 0.00 H new ATOM 0 HE22 GLN A 120 3.562 8.217 5.327 1.00 0.00 H new ATOM 956 N SER A 121 8.150 4.163 3.530 1.00 0.00 N ATOM 957 CA SER A 121 9.483 4.271 4.134 1.00 0.00 C ATOM 958 C SER A 121 10.648 4.164 3.139 1.00 0.00 C ATOM 959 O SER A 121 11.802 4.095 3.561 1.00 0.00 O ATOM 960 CB SER A 121 9.651 3.228 5.236 1.00 0.00 C ATOM 961 OG SER A 121 10.773 3.530 6.049 1.00 0.00 O ATOM 0 H SER A 121 7.639 3.317 3.781 1.00 0.00 H new ATOM 0 HA SER A 121 9.532 5.279 4.546 1.00 0.00 H new ATOM 0 HB2 SER A 121 8.751 3.193 5.850 1.00 0.00 H new ATOM 0 HB3 SER A 121 9.773 2.240 4.792 1.00 0.00 H new ATOM 0 HG SER A 121 11.511 3.842 5.485 1.00 0.00 H new