USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=20 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 117 ASN : amide:sc= 0.599 K(o=1.3,f=-0.86) USER MOD Set 1.2: A 121 SER OG : rot 136:sc= 0.668 USER MOD Set 2.1: A 90 GLN : amide:sc= 0 X(o=0.41,f=0.41) USER MOD Set 2.2: A 94 SER OG : rot 67:sc= 0.414 USER MOD Set 3.1: A 67 CYS SG : rot 171:sc= 0.892 USER MOD Set 3.2: A 76 CYS SG : rot 171:sc= 1.41 USER MOD Set 3.3: A 112 CYS SG : rot -87:sc= 2.5 USER MOD Set 3.4: A 115 HIS : no HE2:sc= 0.0724 K(o=4.9,f=0.75) USER MOD Single : A 65 GLN : amide:sc= -0.0997 X(o=-0.1,f=-0.43) USER MOD Single : A 68 CYS SG : rot 180:sc= -0.125 USER MOD Single : A 82 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot -140:sc=0.000192 USER MOD Single : A 87 LYS NZ :NH3+ 167:sc= -0.351 (180deg=-0.817) USER MOD Single : A 91 LYS NZ :NH3+ -162:sc= -0.444 (180deg=-1.02) USER MOD Single : A 92 SER OG : rot 76:sc= 0.109 USER MOD Single : A 95 GLN : amide:sc= -1.86! K(o=-1.9!,f=-0.73) USER MOD Single : A 96 LYS NZ :NH3+ -174:sc= -1.68 (180deg=-1.98) USER MOD Single : A 97 LYS NZ :NH3+ 158:sc= -0.527 (180deg=-1.46!) USER MOD Single : A 99 LYS NZ :NH3+ -151:sc= -0.368 (180deg=-1.56!) USER MOD Single : A 104 LYS NZ :NH3+ 164:sc= -0.168 (180deg=-0.638) USER MOD Single : A 105 SER OG : rot 180:sc= 0 USER MOD Single : A 108 HIS : no HD1:sc= -0.322 K(o=-0.32,f=-1.1) 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+ 174:sc= -1.05 (180deg=-1.23) USER MOD Single : A 120 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.428 -4.489 7.443 1.00 0.00 N ATOM 46 CA GLN A 65 -11.381 -4.987 6.076 1.00 0.00 C ATOM 47 C GLN A 65 -10.032 -5.623 5.780 1.00 0.00 C ATOM 48 O GLN A 65 -9.181 -5.741 6.662 1.00 0.00 O ATOM 49 CB GLN A 65 -11.624 -3.846 5.091 1.00 0.00 C ATOM 50 CG GLN A 65 -12.878 -3.042 5.378 1.00 0.00 C ATOM 51 CD GLN A 65 -12.676 -1.561 5.133 1.00 0.00 C ATOM 52 OE1 GLN A 65 -11.779 -1.162 4.390 1.00 0.00 O ATOM 53 NE2 GLN A 65 -13.516 -0.738 5.746 1.00 0.00 N ATOM 0 HA GLN A 65 -12.161 -5.740 5.965 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.764 -3.177 5.106 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.690 -4.257 4.084 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.692 -3.405 4.750 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -13.180 -3.200 6.414 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -14.245 -1.113 6.353 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -13.433 0.270 5.610 1.00 0.00 H new ATOM 62 N LEU A 66 -9.839 -6.024 4.532 1.00 0.00 N ATOM 63 CA LEU A 66 -8.589 -6.635 4.123 1.00 0.00 C ATOM 64 C LEU A 66 -7.845 -5.769 3.119 1.00 0.00 C ATOM 65 O LEU A 66 -8.399 -4.823 2.560 1.00 0.00 O ATOM 66 CB LEU A 66 -8.824 -8.021 3.564 1.00 0.00 C ATOM 67 CG LEU A 66 -8.146 -9.098 4.394 1.00 0.00 C ATOM 68 CD1 LEU A 66 -8.883 -9.322 5.701 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.043 -10.373 3.622 1.00 0.00 C ATOM 0 H LEU A 66 -10.532 -5.936 3.789 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.962 -6.724 5.011 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.895 -8.217 3.523 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.452 -8.066 2.540 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.138 -8.757 4.629 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -8.377 -10.098 6.276 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -8.896 -8.395 6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.906 -9.634 5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.555 -11.131 4.235 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.041 -10.715 3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.458 -10.205 2.718 1.00 0.00 H new ATOM 81 N CYS A 67 -6.578 -6.102 2.911 1.00 0.00 N ATOM 82 CA CYS A 67 -5.718 -5.374 1.986 1.00 0.00 C ATOM 83 C CYS A 67 -6.327 -5.318 0.582 1.00 0.00 C ATOM 84 O CYS A 67 -6.869 -6.309 0.093 1.00 0.00 O ATOM 85 CB CYS A 67 -4.348 -6.055 1.948 1.00 0.00 C ATOM 86 SG CYS A 67 -3.129 -5.243 0.896 1.00 0.00 S ATOM 0 H CYS A 67 -6.117 -6.883 3.378 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.613 -4.346 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.955 -6.106 2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.477 -7.081 1.605 1.00 0.00 H new ATOM 0 HG CYS A 67 -1.964 -5.790 1.080 1.00 0.00 H new ATOM 91 N CYS A 68 -6.235 -4.151 -0.062 1.00 0.00 N ATOM 92 CA CYS A 68 -6.777 -3.975 -1.412 1.00 0.00 C ATOM 93 C CYS A 68 -5.667 -4.020 -2.462 1.00 0.00 C ATOM 94 O CYS A 68 -5.808 -3.473 -3.556 1.00 0.00 O ATOM 95 CB CYS A 68 -7.539 -2.652 -1.525 1.00 0.00 C ATOM 96 SG CYS A 68 -6.492 -1.182 -1.425 1.00 0.00 S ATOM 0 H CYS A 68 -5.793 -3.318 0.327 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.467 -4.799 -1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.078 -2.636 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.286 -2.607 -0.732 1.00 0.00 H new ATOM 0 HG CYS A 68 -7.229 -0.116 -1.533 1.00 0.00 H new ATOM 102 N LEU A 69 -4.571 -4.680 -2.118 1.00 0.00 N ATOM 103 CA LEU A 69 -3.434 -4.822 -3.017 1.00 0.00 C ATOM 104 C LEU A 69 -3.088 -6.297 -3.161 1.00 0.00 C ATOM 105 O LEU A 69 -3.459 -7.109 -2.312 1.00 0.00 O ATOM 106 CB LEU A 69 -2.215 -4.058 -2.490 1.00 0.00 C ATOM 107 CG LEU A 69 -2.476 -2.616 -2.055 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.214 -2.004 -1.467 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.976 -1.783 -3.226 1.00 0.00 C ATOM 0 H LEU A 69 -4.444 -5.131 -1.212 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.705 -4.405 -3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.804 -4.606 -1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.450 -4.052 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.249 -2.624 -1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.416 -0.977 -1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.898 -2.585 -0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.423 -2.011 -2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.156 -0.760 -2.895 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.227 -1.782 -4.018 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.904 -2.210 -3.606 1.00 0.00 H new ATOM 121 N ARG A 70 -2.379 -6.645 -4.225 1.00 0.00 N ATOM 122 CA ARG A 70 -2.002 -8.034 -4.454 1.00 0.00 C ATOM 123 C ARG A 70 -0.515 -8.157 -4.759 1.00 0.00 C ATOM 124 O ARG A 70 -0.056 -7.741 -5.823 1.00 0.00 O ATOM 125 CB ARG A 70 -2.816 -8.622 -5.611 1.00 0.00 C ATOM 126 CG ARG A 70 -4.237 -8.088 -5.690 1.00 0.00 C ATOM 127 CD ARG A 70 -5.017 -8.713 -6.838 1.00 0.00 C ATOM 128 NE ARG A 70 -5.600 -10.013 -6.493 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.093 -11.194 -6.864 1.00 0.00 C ATOM 130 NH1 ARG A 70 -3.933 -11.266 -7.503 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.751 -12.314 -6.595 1.00 0.00 N ATOM 0 H ARG A 70 -2.055 -5.992 -4.938 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.215 -8.592 -3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.304 -8.409 -6.549 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.850 -9.706 -5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.752 -8.288 -4.750 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.211 -7.006 -5.816 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.813 -8.033 -7.142 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.356 -8.834 -7.696 1.00 0.00 H new ATOM 0 HE ARG A 70 -6.451 -10.017 -5.931 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -3.415 -10.414 -7.718 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.559 -12.174 -7.780 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -6.645 -12.275 -6.105 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.363 -13.214 -6.878 1.00 0.00 H new ATOM 145 N GLU A 71 0.237 -8.720 -3.819 1.00 0.00 N ATOM 146 CA GLU A 71 1.669 -8.908 -4.010 1.00 0.00 C ATOM 147 C GLU A 71 1.937 -10.268 -4.642 1.00 0.00 C ATOM 148 O GLU A 71 1.584 -11.305 -4.078 1.00 0.00 O ATOM 149 CB GLU A 71 2.416 -8.788 -2.680 1.00 0.00 C ATOM 150 CG GLU A 71 3.919 -8.976 -2.818 1.00 0.00 C ATOM 151 CD GLU A 71 4.656 -8.792 -1.506 1.00 0.00 C ATOM 152 OE1 GLU A 71 4.022 -8.353 -0.525 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.868 -9.089 -1.461 1.00 0.00 O ATOM 0 H GLU A 71 -0.119 -9.052 -2.923 1.00 0.00 H new ATOM 0 HA GLU A 71 2.033 -8.127 -4.678 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.217 -7.808 -2.246 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.026 -9.530 -1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.122 -9.974 -3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.304 -8.265 -3.549 1.00 0.00 H new ATOM 160 N ASP A 72 2.558 -10.256 -5.816 1.00 0.00 N ATOM 161 CA ASP A 72 2.856 -11.488 -6.536 1.00 0.00 C ATOM 162 C ASP A 72 1.576 -12.276 -6.800 1.00 0.00 C ATOM 163 O ASP A 72 1.584 -13.507 -6.827 1.00 0.00 O ATOM 164 CB ASP A 72 3.857 -12.345 -5.759 1.00 0.00 C ATOM 165 CG ASP A 72 5.292 -11.920 -6.007 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.639 -11.661 -7.180 1.00 0.00 O ATOM 167 OD2 ASP A 72 6.068 -11.848 -5.033 1.00 0.00 O ATOM 0 H ASP A 72 2.865 -9.406 -6.289 1.00 0.00 H new ATOM 0 HA ASP A 72 3.305 -11.221 -7.493 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.639 -12.278 -4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.735 -13.390 -6.044 1.00 0.00 H new ATOM 172 N GLY A 73 0.478 -11.550 -6.996 1.00 0.00 N ATOM 173 CA GLY A 73 -0.800 -12.185 -7.267 1.00 0.00 C ATOM 174 C GLY A 73 -1.537 -12.613 -6.009 1.00 0.00 C ATOM 175 O GLY A 73 -2.658 -13.114 -6.088 1.00 0.00 O ATOM 0 H GLY A 73 0.451 -10.531 -6.972 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.428 -11.495 -7.831 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.637 -13.058 -7.899 1.00 0.00 H new ATOM 179 N GLU A 74 -0.919 -12.415 -4.846 1.00 0.00 N ATOM 180 CA GLU A 74 -1.542 -12.796 -3.582 1.00 0.00 C ATOM 181 C GLU A 74 -2.168 -11.590 -2.890 1.00 0.00 C ATOM 182 O GLU A 74 -1.556 -10.525 -2.804 1.00 0.00 O ATOM 183 CB GLU A 74 -0.516 -13.461 -2.666 1.00 0.00 C ATOM 184 CG GLU A 74 -0.104 -14.845 -3.135 1.00 0.00 C ATOM 185 CD GLU A 74 -1.299 -15.721 -3.458 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.067 -16.043 -2.528 1.00 0.00 O ATOM 187 OE2 GLU A 74 -1.468 -16.082 -4.642 1.00 0.00 O ATOM 0 H GLU A 74 0.006 -11.996 -4.754 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.337 -13.509 -3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.369 -12.828 -2.602 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.930 -13.533 -1.660 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.527 -14.754 -4.019 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.497 -15.324 -2.362 1.00 0.00 H new ATOM 194 N ARG A 75 -3.390 -11.770 -2.384 1.00 0.00 N ATOM 195 CA ARG A 75 -4.109 -10.690 -1.711 1.00 0.00 C ATOM 196 C ARG A 75 -3.548 -10.421 -0.317 1.00 0.00 C ATOM 197 O ARG A 75 -4.290 -10.438 0.661 1.00 0.00 O ATOM 198 CB ARG A 75 -5.579 -11.068 -1.575 1.00 0.00 C ATOM 199 CG ARG A 75 -6.526 -9.900 -1.764 1.00 0.00 C ATOM 200 CD ARG A 75 -6.846 -9.696 -3.229 1.00 0.00 C ATOM 201 NE ARG A 75 -7.158 -10.959 -3.889 1.00 0.00 N ATOM 202 CZ ARG A 75 -8.233 -11.694 -3.618 1.00 0.00 C ATOM 203 NH1 ARG A 75 -9.134 -11.262 -2.746 1.00 0.00 N ATOM 204 NH2 ARG A 75 -8.412 -12.864 -4.217 1.00 0.00 N ATOM 0 H ARG A 75 -3.900 -12.652 -2.428 1.00 0.00 H new ATOM 0 HA ARG A 75 -3.992 -9.789 -2.313 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.816 -11.840 -2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.744 -11.503 -0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.446 -10.079 -1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.078 -8.994 -1.356 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.691 -9.015 -3.326 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.998 -9.225 -3.726 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.512 -11.299 -4.602 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.004 -10.364 -2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.957 -11.828 -2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.724 -13.204 -4.889 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.238 -13.424 -4.006 1.00 0.00 H new ATOM 218 N CYS A 76 -2.260 -10.102 -0.249 1.00 0.00 N ATOM 219 CA CYS A 76 -1.585 -9.808 1.017 1.00 0.00 C ATOM 220 C CYS A 76 -1.901 -10.836 2.123 1.00 0.00 C ATOM 221 O CYS A 76 -1.094 -11.727 2.395 1.00 0.00 O ATOM 222 CB CYS A 76 -1.943 -8.391 1.472 1.00 0.00 C ATOM 223 SG CYS A 76 -0.805 -7.696 2.689 1.00 0.00 S ATOM 0 H CYS A 76 -1.653 -10.039 -1.066 1.00 0.00 H new ATOM 0 HA CYS A 76 -0.512 -9.878 0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -1.969 -7.737 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -2.948 -8.400 1.894 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.073 -6.436 2.863 1.00 0.00 H new ATOM 228 N GLY A 77 -3.064 -10.711 2.759 1.00 0.00 N ATOM 229 CA GLY A 77 -3.433 -11.623 3.827 1.00 0.00 C ATOM 230 C GLY A 77 -3.608 -10.896 5.142 1.00 0.00 C ATOM 231 O GLY A 77 -4.369 -11.325 6.010 1.00 0.00 O ATOM 0 H GLY A 77 -3.758 -9.993 2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -4.360 -12.134 3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -2.666 -12.390 3.933 1.00 0.00 H new ATOM 235 N ARG A 78 -2.889 -9.787 5.285 1.00 0.00 N ATOM 236 CA ARG A 78 -2.965 -8.971 6.487 1.00 0.00 C ATOM 237 C ARG A 78 -4.114 -7.977 6.359 1.00 0.00 C ATOM 238 O ARG A 78 -4.257 -7.309 5.336 1.00 0.00 O ATOM 239 CB ARG A 78 -1.641 -8.237 6.709 1.00 0.00 C ATOM 240 CG ARG A 78 -1.623 -7.375 7.957 1.00 0.00 C ATOM 241 CD ARG A 78 -0.233 -6.826 8.233 1.00 0.00 C ATOM 242 NE ARG A 78 -0.254 -5.796 9.272 1.00 0.00 N ATOM 243 CZ ARG A 78 0.660 -5.664 10.236 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.698 -6.490 10.319 1.00 0.00 N ATOM 245 NH2 ARG A 78 0.534 -4.689 11.125 1.00 0.00 N ATOM 0 H ARG A 78 -2.244 -9.433 4.578 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.150 -9.613 7.348 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -0.836 -8.969 6.772 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.434 -7.610 5.842 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.325 -6.549 7.841 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.960 -7.962 8.811 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.425 -7.639 8.540 1.00 0.00 H new ATOM 0 HD3 ARG A 78 0.182 -6.409 7.316 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.025 -5.128 9.259 1.00 0.00 H new ATOM 0 HH11 ARG A 78 1.807 -7.242 9.638 1.00 0.00 H new ATOM 0 HH12 ARG A 78 2.385 -6.372 11.063 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -0.257 -4.047 11.069 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.228 -4.581 11.865 1.00 0.00 H new ATOM 259 N ALA A 79 -4.933 -7.883 7.397 1.00 0.00 N ATOM 260 CA ALA A 79 -6.079 -6.985 7.376 1.00 0.00 C ATOM 261 C ALA A 79 -5.671 -5.555 7.015 1.00 0.00 C ATOM 262 O ALA A 79 -4.492 -5.203 7.059 1.00 0.00 O ATOM 263 CB ALA A 79 -6.795 -7.022 8.713 1.00 0.00 C ATOM 0 H ALA A 79 -4.826 -8.415 8.261 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.763 -7.330 6.600 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.650 -6.347 8.686 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -7.140 -8.037 8.913 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -6.110 -6.709 9.501 1.00 0.00 H new ATOM 269 N ALA A 80 -6.662 -4.739 6.658 1.00 0.00 N ATOM 270 CA ALA A 80 -6.422 -3.347 6.280 1.00 0.00 C ATOM 271 C ALA A 80 -6.064 -2.492 7.492 1.00 0.00 C ATOM 272 O ALA A 80 -6.275 -2.899 8.634 1.00 0.00 O ATOM 273 CB ALA A 80 -7.643 -2.779 5.574 1.00 0.00 C ATOM 0 H ALA A 80 -7.642 -5.019 6.623 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.572 -3.326 5.597 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.453 -1.742 5.297 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.849 -3.363 4.677 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.503 -2.825 6.242 1.00 0.00 H new ATOM 279 N GLY A 81 -5.532 -1.296 7.234 1.00 0.00 N ATOM 280 CA GLY A 81 -5.142 -0.414 8.319 1.00 0.00 C ATOM 281 C GLY A 81 -5.685 1.000 8.182 1.00 0.00 C ATOM 282 O GLY A 81 -6.752 1.216 7.607 1.00 0.00 O ATOM 0 H GLY A 81 -5.366 -0.926 6.298 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.488 -0.837 9.262 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -4.054 -0.373 8.369 1.00 0.00 H new ATOM 286 N ASN A 82 -4.931 1.962 8.710 1.00 0.00 N ATOM 287 CA ASN A 82 -5.327 3.369 8.686 1.00 0.00 C ATOM 288 C ASN A 82 -4.961 4.049 7.365 1.00 0.00 C ATOM 289 O ASN A 82 -5.736 4.845 6.836 1.00 0.00 O ATOM 290 CB ASN A 82 -4.670 4.103 9.863 1.00 0.00 C ATOM 291 CG ASN A 82 -4.831 5.612 9.793 1.00 0.00 C ATOM 292 OD1 ASN A 82 -3.872 6.337 9.526 1.00 0.00 O ATOM 293 ND2 ASN A 82 -6.047 6.090 10.023 1.00 0.00 N ATOM 0 H ASN A 82 -4.034 1.790 9.164 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.412 3.415 8.779 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -5.103 3.741 10.796 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -3.608 3.858 9.888 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -6.216 7.095 9.982 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -6.813 5.452 10.241 1.00 0.00 H new ATOM 300 N ALA A 83 -3.780 3.743 6.844 1.00 0.00 N ATOM 301 CA ALA A 83 -3.322 4.345 5.596 1.00 0.00 C ATOM 302 C ALA A 83 -4.324 4.131 4.467 1.00 0.00 C ATOM 303 O ALA A 83 -5.191 3.261 4.543 1.00 0.00 O ATOM 304 CB ALA A 83 -1.963 3.784 5.208 1.00 0.00 C ATOM 0 H ALA A 83 -3.123 3.085 7.263 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.232 5.419 5.760 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.633 4.242 4.275 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.241 4.003 5.995 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.039 2.705 5.076 1.00 0.00 H new ATOM 310 N SER A 84 -4.193 4.936 3.419 1.00 0.00 N ATOM 311 CA SER A 84 -5.073 4.844 2.260 1.00 0.00 C ATOM 312 C SER A 84 -4.251 4.726 0.982 1.00 0.00 C ATOM 313 O SER A 84 -3.030 4.871 1.005 1.00 0.00 O ATOM 314 CB SER A 84 -5.972 6.080 2.176 1.00 0.00 C ATOM 315 OG SER A 84 -6.110 6.702 3.441 1.00 0.00 O ATOM 0 H SER A 84 -3.482 5.664 3.348 1.00 0.00 H new ATOM 0 HA SER A 84 -5.695 3.956 2.370 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.553 6.790 1.463 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.954 5.793 1.800 1.00 0.00 H new ATOM 0 HG SER A 84 -6.688 7.489 3.357 1.00 0.00 H new ATOM 321 N PHE A 85 -4.923 4.454 -0.130 1.00 0.00 N ATOM 322 CA PHE A 85 -4.249 4.342 -1.417 1.00 0.00 C ATOM 323 C PHE A 85 -4.322 5.677 -2.145 1.00 0.00 C ATOM 324 O PHE A 85 -5.385 6.083 -2.615 1.00 0.00 O ATOM 325 CB PHE A 85 -4.882 3.239 -2.261 1.00 0.00 C ATOM 326 CG PHE A 85 -4.162 2.967 -3.552 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.911 2.370 -3.557 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.749 3.294 -4.763 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.259 2.105 -4.748 1.00 0.00 C ATOM 330 CE2 PHE A 85 -4.106 3.027 -5.955 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.862 2.433 -5.949 1.00 0.00 C ATOM 0 H PHE A 85 -5.932 4.307 -0.166 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.204 4.081 -1.250 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.915 2.321 -1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.914 3.512 -2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.440 2.109 -2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.722 3.764 -4.775 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.283 1.644 -4.740 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.577 3.283 -6.892 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.359 2.224 -6.881 1.00 0.00 H new ATOM 341 N SER A 86 -3.187 6.357 -2.229 1.00 0.00 N ATOM 342 CA SER A 86 -3.124 7.661 -2.872 1.00 0.00 C ATOM 343 C SER A 86 -2.308 7.615 -4.164 1.00 0.00 C ATOM 344 O SER A 86 -1.974 6.541 -4.665 1.00 0.00 O ATOM 345 CB SER A 86 -2.525 8.675 -1.892 1.00 0.00 C ATOM 346 OG SER A 86 -1.282 8.220 -1.389 1.00 0.00 O ATOM 0 H SER A 86 -2.296 6.026 -1.859 1.00 0.00 H new ATOM 0 HA SER A 86 -4.135 7.964 -3.143 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.390 9.634 -2.392 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.217 8.841 -1.066 1.00 0.00 H new ATOM 0 HG SER A 86 -1.216 8.436 -0.435 1.00 0.00 H new ATOM 352 N LYS A 87 -2.025 8.794 -4.711 1.00 0.00 N ATOM 353 CA LYS A 87 -1.246 8.919 -5.948 1.00 0.00 C ATOM 354 C LYS A 87 0.242 8.718 -5.664 1.00 0.00 C ATOM 355 O LYS A 87 0.936 8.003 -6.388 1.00 0.00 O ATOM 356 CB LYS A 87 -1.472 10.288 -6.623 1.00 0.00 C ATOM 357 CG LYS A 87 -2.615 11.108 -6.030 1.00 0.00 C ATOM 358 CD LYS A 87 -2.984 12.294 -6.905 1.00 0.00 C ATOM 359 CE LYS A 87 -3.631 11.848 -8.205 1.00 0.00 C ATOM 360 NZ LYS A 87 -4.477 10.635 -8.025 1.00 0.00 N ATOM 0 H LYS A 87 -2.325 9.686 -4.316 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.589 8.143 -6.632 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -0.552 10.869 -6.554 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.669 10.128 -7.683 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.489 10.469 -5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -2.329 11.464 -5.040 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -3.667 12.948 -6.363 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -2.090 12.878 -7.124 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -4.241 12.659 -8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -2.856 11.642 -8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -5.067 10.495 -8.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -3.867 9.804 -7.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -5.088 10.759 -7.193 1.00 0.00 H new ATOM 374 N ARG A 88 0.723 9.369 -4.608 1.00 0.00 N ATOM 375 CA ARG A 88 2.122 9.268 -4.200 1.00 0.00 C ATOM 376 C ARG A 88 2.523 7.804 -4.047 1.00 0.00 C ATOM 377 O ARG A 88 3.586 7.394 -4.511 1.00 0.00 O ATOM 378 CB ARG A 88 2.322 10.053 -2.888 1.00 0.00 C ATOM 379 CG ARG A 88 3.491 9.596 -2.017 1.00 0.00 C ATOM 380 CD ARG A 88 3.050 8.579 -0.971 1.00 0.00 C ATOM 381 NE ARG A 88 1.811 8.979 -0.292 1.00 0.00 N ATOM 382 CZ ARG A 88 1.738 9.480 0.947 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.832 9.695 1.671 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.553 9.779 1.462 1.00 0.00 N ATOM 0 H ARG A 88 0.159 9.977 -4.015 1.00 0.00 H new ATOM 0 HA ARG A 88 2.766 9.702 -4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 88 2.465 11.105 -3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.406 9.984 -2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 88 4.265 9.158 -2.647 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.935 10.459 -1.521 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.903 7.610 -1.449 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.842 8.454 -0.233 1.00 0.00 H new ATOM 0 HE ARG A 88 0.937 8.866 -0.805 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.750 9.477 1.284 1.00 0.00 H new ATOM 0 HH12 ARG A 88 2.753 10.078 2.613 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.294 9.627 0.915 1.00 0.00 H new ATOM 0 HH22 ARG A 88 0.489 10.161 2.406 1.00 0.00 H new ATOM 398 N ILE A 89 1.669 7.024 -3.401 1.00 0.00 N ATOM 399 CA ILE A 89 1.939 5.607 -3.213 1.00 0.00 C ATOM 400 C ILE A 89 2.007 4.905 -4.566 1.00 0.00 C ATOM 401 O ILE A 89 2.784 3.973 -4.753 1.00 0.00 O ATOM 402 CB ILE A 89 0.872 4.949 -2.311 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.956 5.534 -0.900 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.044 3.435 -2.273 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.100 5.005 0.043 1.00 0.00 C ATOM 0 H ILE A 89 0.788 7.346 -3.000 1.00 0.00 H new ATOM 0 HA ILE A 89 2.902 5.505 -2.713 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.113 5.161 -2.728 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.941 5.319 -0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.866 6.619 -0.960 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.280 2.998 -1.631 1.00 0.00 H new ATOM 0 HG22 ILE A 89 0.945 3.032 -3.281 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.031 3.191 -1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.024 5.466 1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.089 5.244 -0.348 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.003 3.924 0.135 1.00 0.00 H new ATOM 417 N GLN A 90 1.190 5.368 -5.509 1.00 0.00 N ATOM 418 CA GLN A 90 1.177 4.802 -6.853 1.00 0.00 C ATOM 419 C GLN A 90 2.480 5.141 -7.555 1.00 0.00 C ATOM 420 O GLN A 90 3.177 4.271 -8.077 1.00 0.00 O ATOM 421 CB GLN A 90 0.007 5.374 -7.653 1.00 0.00 C ATOM 422 CG GLN A 90 -0.218 4.687 -8.989 1.00 0.00 C ATOM 423 CD GLN A 90 -0.248 5.665 -10.150 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.772 5.917 -10.791 1.00 0.00 O ATOM 425 NE2 GLN A 90 -1.420 6.228 -10.419 1.00 0.00 N ATOM 0 H GLN A 90 0.530 6.132 -5.366 1.00 0.00 H new ATOM 0 HA GLN A 90 1.066 3.720 -6.783 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.902 5.294 -7.057 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.182 6.436 -7.826 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.573 3.956 -9.155 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.159 4.138 -8.957 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -2.240 5.990 -9.861 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -1.500 6.899 -11.183 1.00 0.00 H new ATOM 434 N LYS A 91 2.796 6.427 -7.547 1.00 0.00 N ATOM 435 CA LYS A 91 4.011 6.933 -8.152 1.00 0.00 C ATOM 436 C LYS A 91 5.218 6.162 -7.627 1.00 0.00 C ATOM 437 O LYS A 91 6.121 5.805 -8.387 1.00 0.00 O ATOM 438 CB LYS A 91 4.119 8.427 -7.849 1.00 0.00 C ATOM 439 CG LYS A 91 3.517 9.302 -8.939 1.00 0.00 C ATOM 440 CD LYS A 91 4.575 9.860 -9.880 1.00 0.00 C ATOM 441 CE LYS A 91 5.377 10.971 -9.223 1.00 0.00 C ATOM 442 NZ LYS A 91 4.544 11.794 -8.302 1.00 0.00 N ATOM 0 H LYS A 91 2.214 7.147 -7.119 1.00 0.00 H new ATOM 0 HA LYS A 91 3.985 6.795 -9.233 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.618 8.637 -6.904 1.00 0.00 H new ATOM 0 HB3 LYS A 91 5.169 8.690 -7.718 1.00 0.00 H new ATOM 0 HG2 LYS A 91 2.795 8.720 -9.512 1.00 0.00 H new ATOM 0 HG3 LYS A 91 2.971 10.126 -8.480 1.00 0.00 H new ATOM 0 HD2 LYS A 91 5.247 9.059 -10.189 1.00 0.00 H new ATOM 0 HD3 LYS A 91 4.096 10.241 -10.782 1.00 0.00 H new ATOM 0 HE2 LYS A 91 6.209 10.538 -8.669 1.00 0.00 H new ATOM 0 HE3 LYS A 91 5.806 11.612 -9.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 5.023 12.698 -8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 3.619 11.976 -8.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 4.408 11.283 -7.407 1.00 0.00 H new ATOM 456 N SER A 92 5.220 5.895 -6.325 1.00 0.00 N ATOM 457 CA SER A 92 6.301 5.143 -5.708 1.00 0.00 C ATOM 458 C SER A 92 6.366 3.747 -6.318 1.00 0.00 C ATOM 459 O SER A 92 7.416 3.313 -6.787 1.00 0.00 O ATOM 460 CB SER A 92 6.105 5.054 -4.193 1.00 0.00 C ATOM 461 OG SER A 92 6.360 6.302 -3.571 1.00 0.00 O ATOM 0 H SER A 92 4.486 6.188 -5.680 1.00 0.00 H new ATOM 0 HA SER A 92 7.241 5.661 -5.896 1.00 0.00 H new ATOM 0 HB2 SER A 92 5.086 4.736 -3.973 1.00 0.00 H new ATOM 0 HB3 SER A 92 6.771 4.296 -3.781 1.00 0.00 H new ATOM 0 HG SER A 92 5.604 6.906 -3.727 1.00 0.00 H new ATOM 467 N ILE A 93 5.230 3.052 -6.321 1.00 0.00 N ATOM 468 CA ILE A 93 5.160 1.713 -6.895 1.00 0.00 C ATOM 469 C ILE A 93 5.692 1.727 -8.328 1.00 0.00 C ATOM 470 O ILE A 93 6.322 0.769 -8.777 1.00 0.00 O ATOM 471 CB ILE A 93 3.709 1.170 -6.890 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.213 0.983 -5.457 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.614 -0.148 -7.653 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.743 0.629 -5.368 1.00 0.00 C ATOM 0 H ILE A 93 4.350 3.393 -5.934 1.00 0.00 H new ATOM 0 HA ILE A 93 5.775 1.057 -6.280 1.00 0.00 H new ATOM 0 HB ILE A 93 3.076 1.902 -7.391 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.797 0.197 -4.978 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.392 1.900 -4.896 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.585 -0.506 -7.633 1.00 0.00 H new ATOM 0 HG22 ILE A 93 3.925 0.007 -8.686 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.264 -0.887 -7.185 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.460 0.511 -4.322 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.149 1.425 -5.817 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.561 -0.304 -5.901 1.00 0.00 H new ATOM 486 N SER A 94 5.431 2.822 -9.033 1.00 0.00 N ATOM 487 CA SER A 94 5.873 2.968 -10.414 1.00 0.00 C ATOM 488 C SER A 94 7.390 3.110 -10.494 1.00 0.00 C ATOM 489 O SER A 94 8.018 2.620 -11.433 1.00 0.00 O ATOM 490 CB SER A 94 5.198 4.180 -11.056 1.00 0.00 C ATOM 491 OG SER A 94 3.786 4.052 -11.023 1.00 0.00 O ATOM 0 H SER A 94 4.914 3.623 -8.670 1.00 0.00 H new ATOM 0 HA SER A 94 5.587 2.068 -10.958 1.00 0.00 H new ATOM 0 HB2 SER A 94 5.497 5.087 -10.531 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.533 4.283 -12.088 1.00 0.00 H new ATOM 0 HG SER A 94 3.476 4.092 -10.094 1.00 0.00 H new ATOM 497 N GLN A 95 7.974 3.789 -9.511 1.00 0.00 N ATOM 498 CA GLN A 95 9.420 3.976 -9.479 1.00 0.00 C ATOM 499 C GLN A 95 10.106 2.702 -8.996 1.00 0.00 C ATOM 500 O GLN A 95 11.092 2.257 -9.581 1.00 0.00 O ATOM 501 CB GLN A 95 9.796 5.153 -8.581 1.00 0.00 C ATOM 502 CG GLN A 95 11.279 5.481 -8.605 1.00 0.00 C ATOM 503 CD GLN A 95 11.836 5.596 -10.013 1.00 0.00 C ATOM 504 OE1 GLN A 95 12.998 5.276 -10.259 1.00 0.00 O ATOM 505 NE2 GLN A 95 11.011 6.062 -10.948 1.00 0.00 N ATOM 0 H GLN A 95 7.473 4.216 -8.732 1.00 0.00 H new ATOM 0 HA GLN A 95 9.759 4.197 -10.491 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.232 6.032 -8.892 1.00 0.00 H new ATOM 0 HB3 GLN A 95 9.498 4.929 -7.557 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.447 6.419 -8.075 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.826 4.708 -8.065 1.00 0.00 H new ATOM 0 HE21 GLN A 95 10.054 6.316 -10.703 1.00 0.00 H new ATOM 0 HE22 GLN A 95 11.336 6.165 -11.909 1.00 0.00 H new ATOM 514 N LYS A 96 9.578 2.124 -7.921 1.00 0.00 N ATOM 515 CA LYS A 96 10.129 0.887 -7.382 1.00 0.00 C ATOM 516 C LYS A 96 9.986 -0.224 -8.406 1.00 0.00 C ATOM 517 O LYS A 96 10.868 -1.070 -8.557 1.00 0.00 O ATOM 518 CB LYS A 96 9.395 0.473 -6.106 1.00 0.00 C ATOM 519 CG LYS A 96 9.318 1.555 -5.047 1.00 0.00 C ATOM 520 CD LYS A 96 8.478 1.098 -3.868 1.00 0.00 C ATOM 521 CE LYS A 96 9.339 0.445 -2.808 1.00 0.00 C ATOM 522 NZ LYS A 96 10.347 -0.480 -3.397 1.00 0.00 N ATOM 0 H LYS A 96 8.775 2.490 -7.410 1.00 0.00 H new ATOM 0 HA LYS A 96 11.180 1.057 -7.150 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.383 0.165 -6.368 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.893 -0.399 -5.682 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.322 1.809 -4.707 1.00 0.00 H new ATOM 0 HG3 LYS A 96 8.888 2.460 -5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.952 1.951 -3.439 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.719 0.394 -4.209 1.00 0.00 H new ATOM 0 HE2 LYS A 96 9.849 1.216 -2.230 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.704 -0.106 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 10.846 -0.981 -2.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 9.868 -1.171 -4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 11.032 0.065 -3.959 1.00 0.00 H new ATOM 536 N LYS A 97 8.859 -0.205 -9.107 1.00 0.00 N ATOM 537 CA LYS A 97 8.566 -1.210 -10.112 1.00 0.00 C ATOM 538 C LYS A 97 8.375 -2.565 -9.442 1.00 0.00 C ATOM 539 O LYS A 97 9.286 -3.392 -9.409 1.00 0.00 O ATOM 540 CB LYS A 97 9.686 -1.269 -11.146 1.00 0.00 C ATOM 541 CG LYS A 97 9.187 -1.280 -12.579 1.00 0.00 C ATOM 542 CD LYS A 97 8.455 -2.572 -12.899 1.00 0.00 C ATOM 543 CE LYS A 97 8.473 -2.868 -14.388 1.00 0.00 C ATOM 544 NZ LYS A 97 9.813 -2.623 -14.990 1.00 0.00 N ATOM 0 H LYS A 97 8.132 0.501 -8.994 1.00 0.00 H new ATOM 0 HA LYS A 97 7.644 -0.942 -10.629 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.345 -0.412 -11.006 1.00 0.00 H new ATOM 0 HB3 LYS A 97 10.284 -2.163 -10.971 1.00 0.00 H new ATOM 0 HG2 LYS A 97 8.521 -0.433 -12.741 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.029 -1.158 -13.260 1.00 0.00 H new ATOM 0 HD2 LYS A 97 8.918 -3.397 -12.357 1.00 0.00 H new ATOM 0 HD3 LYS A 97 7.424 -2.502 -12.553 1.00 0.00 H new ATOM 0 HE2 LYS A 97 8.185 -3.906 -14.555 1.00 0.00 H new ATOM 0 HE3 LYS A 97 7.731 -2.247 -14.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 9.901 -3.165 -15.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 9.922 -1.609 -15.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 10.553 -2.923 -14.324 1.00 0.00 H new ATOM 558 N VAL A 98 7.184 -2.769 -8.892 1.00 0.00 N ATOM 559 CA VAL A 98 6.858 -4.006 -8.199 1.00 0.00 C ATOM 560 C VAL A 98 5.488 -4.528 -8.620 1.00 0.00 C ATOM 561 O VAL A 98 4.643 -3.767 -9.090 1.00 0.00 O ATOM 562 CB VAL A 98 6.869 -3.796 -6.674 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.231 -3.296 -6.215 1.00 0.00 C ATOM 564 CG2 VAL A 98 5.773 -2.824 -6.262 1.00 0.00 C ATOM 0 H VAL A 98 6.425 -2.088 -8.914 1.00 0.00 H new ATOM 0 HA VAL A 98 7.617 -4.740 -8.470 1.00 0.00 H new ATOM 0 HB VAL A 98 6.676 -4.754 -6.192 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.221 -3.153 -5.134 1.00 0.00 H new ATOM 0 HG12 VAL A 98 8.995 -4.028 -6.477 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.454 -2.348 -6.704 1.00 0.00 H new ATOM 0 HG21 VAL A 98 5.795 -2.687 -5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 98 5.935 -1.864 -6.753 1.00 0.00 H new ATOM 0 HG23 VAL A 98 4.803 -3.223 -6.557 1.00 0.00 H new ATOM 574 N LYS A 99 5.273 -5.828 -8.444 1.00 0.00 N ATOM 575 CA LYS A 99 4.004 -6.450 -8.811 1.00 0.00 C ATOM 576 C LYS A 99 2.922 -6.147 -7.779 1.00 0.00 C ATOM 577 O LYS A 99 2.336 -7.058 -7.194 1.00 0.00 O ATOM 578 CB LYS A 99 4.178 -7.962 -8.955 1.00 0.00 C ATOM 579 CG LYS A 99 5.194 -8.358 -10.013 1.00 0.00 C ATOM 580 CD LYS A 99 4.575 -8.407 -11.402 1.00 0.00 C ATOM 581 CE LYS A 99 4.366 -9.841 -11.866 1.00 0.00 C ATOM 582 NZ LYS A 99 5.596 -10.664 -11.702 1.00 0.00 N ATOM 0 H LYS A 99 5.960 -6.471 -8.050 1.00 0.00 H new ATOM 0 HA LYS A 99 3.690 -6.032 -9.767 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.485 -8.377 -7.995 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.215 -8.408 -9.203 1.00 0.00 H new ATOM 0 HG2 LYS A 99 6.020 -7.646 -10.008 1.00 0.00 H new ATOM 0 HG3 LYS A 99 5.613 -9.334 -9.767 1.00 0.00 H new ATOM 0 HD2 LYS A 99 3.620 -7.882 -11.395 1.00 0.00 H new ATOM 0 HD3 LYS A 99 5.220 -7.885 -12.108 1.00 0.00 H new ATOM 0 HE2 LYS A 99 3.551 -10.290 -11.299 1.00 0.00 H new ATOM 0 HE3 LYS A 99 4.065 -9.843 -12.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 5.610 -11.415 -12.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 6.435 -10.060 -11.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 5.603 -11.093 -10.754 1.00 0.00 H new ATOM 596 N ILE A 100 2.661 -4.863 -7.563 1.00 0.00 N ATOM 597 CA ILE A 100 1.643 -4.438 -6.613 1.00 0.00 C ATOM 598 C ILE A 100 0.730 -3.402 -7.252 1.00 0.00 C ATOM 599 O ILE A 100 1.140 -2.268 -7.499 1.00 0.00 O ATOM 600 CB ILE A 100 2.263 -3.845 -5.333 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.193 -4.862 -4.669 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.170 -3.413 -4.365 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.809 -4.366 -3.379 1.00 0.00 C ATOM 0 H ILE A 100 3.142 -4.097 -8.035 1.00 0.00 H new ATOM 0 HA ILE A 100 1.070 -5.323 -6.336 1.00 0.00 H new ATOM 0 HB ILE A 100 2.850 -2.968 -5.607 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.634 -5.776 -4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 100 3.990 -5.123 -5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.624 -2.996 -3.466 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.543 -2.658 -4.838 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.560 -4.275 -4.097 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.456 -5.139 -2.964 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.396 -3.469 -3.577 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.019 -4.132 -2.665 1.00 0.00 H new ATOM 615 N GLU A 101 -0.503 -3.799 -7.531 1.00 0.00 N ATOM 616 CA GLU A 101 -1.467 -2.901 -8.146 1.00 0.00 C ATOM 617 C GLU A 101 -2.781 -2.921 -7.383 1.00 0.00 C ATOM 618 O GLU A 101 -3.001 -3.776 -6.524 1.00 0.00 O ATOM 619 CB GLU A 101 -1.708 -3.295 -9.606 1.00 0.00 C ATOM 620 CG GLU A 101 -2.550 -4.551 -9.773 1.00 0.00 C ATOM 621 CD GLU A 101 -2.668 -4.991 -11.217 1.00 0.00 C ATOM 622 OE1 GLU A 101 -3.220 -4.221 -12.031 1.00 0.00 O ATOM 623 OE2 GLU A 101 -2.207 -6.107 -11.535 1.00 0.00 O ATOM 0 H GLU A 101 -0.858 -4.736 -7.341 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.059 -1.891 -8.114 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.200 -2.469 -10.119 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.746 -3.446 -10.095 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -2.110 -5.358 -9.187 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.547 -4.371 -9.370 1.00 0.00 H new ATOM 630 N LEU A 102 -3.654 -1.981 -7.702 1.00 0.00 N ATOM 631 CA LEU A 102 -4.944 -1.905 -7.050 1.00 0.00 C ATOM 632 C LEU A 102 -5.929 -2.875 -7.684 1.00 0.00 C ATOM 633 O LEU A 102 -6.091 -2.913 -8.903 1.00 0.00 O ATOM 634 CB LEU A 102 -5.507 -0.490 -7.113 1.00 0.00 C ATOM 635 CG LEU A 102 -6.961 -0.384 -6.670 1.00 0.00 C ATOM 636 CD1 LEU A 102 -7.104 -0.675 -5.187 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.521 0.973 -6.996 1.00 0.00 C ATOM 0 H LEU A 102 -3.491 -1.263 -8.407 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.799 -2.179 -6.005 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.898 0.161 -6.486 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.421 -0.120 -8.135 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.531 -1.134 -7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -8.152 -0.592 -4.899 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.749 -1.684 -4.978 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.513 0.042 -4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.560 1.026 -6.671 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -6.941 1.739 -6.482 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.469 1.139 -8.072 1.00 0.00 H new ATOM 649 N ASP A 103 -6.610 -3.627 -6.840 1.00 0.00 N ATOM 650 CA ASP A 103 -7.594 -4.591 -7.302 1.00 0.00 C ATOM 651 C ASP A 103 -8.944 -3.904 -7.342 1.00 0.00 C ATOM 652 O ASP A 103 -9.372 -3.314 -6.352 1.00 0.00 O ATOM 653 CB ASP A 103 -7.645 -5.812 -6.379 1.00 0.00 C ATOM 654 CG ASP A 103 -8.493 -6.939 -6.948 1.00 0.00 C ATOM 655 OD1 ASP A 103 -9.080 -6.751 -8.035 1.00 0.00 O ATOM 656 OD2 ASP A 103 -8.570 -8.010 -6.308 1.00 0.00 O ATOM 0 H ASP A 103 -6.500 -3.589 -5.827 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.320 -4.946 -8.295 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.632 -6.176 -6.207 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.046 -5.514 -5.410 1.00 0.00 H new ATOM 661 N LYS A 104 -9.604 -3.958 -8.485 1.00 0.00 N ATOM 662 CA LYS A 104 -10.895 -3.305 -8.639 1.00 0.00 C ATOM 663 C LYS A 104 -12.010 -4.071 -7.934 1.00 0.00 C ATOM 664 O LYS A 104 -13.082 -3.521 -7.681 1.00 0.00 O ATOM 665 CB LYS A 104 -11.211 -3.127 -10.121 1.00 0.00 C ATOM 666 CG LYS A 104 -10.215 -2.221 -10.827 1.00 0.00 C ATOM 667 CD LYS A 104 -10.442 -2.193 -12.328 1.00 0.00 C ATOM 668 CE LYS A 104 -9.388 -1.350 -13.027 1.00 0.00 C ATOM 669 NZ LYS A 104 -8.014 -1.675 -12.551 1.00 0.00 N ATOM 0 H LYS A 104 -9.271 -4.444 -9.317 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.835 -2.325 -8.165 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.217 -4.103 -10.607 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -12.213 -2.712 -10.228 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -10.298 -1.210 -10.428 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.201 -2.564 -10.619 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -10.418 -3.209 -12.721 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -11.433 -1.792 -12.541 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -9.448 -1.512 -14.103 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -9.593 -0.294 -12.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -7.315 -1.293 -13.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -7.862 -1.252 -11.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -7.904 -2.707 -12.487 1.00 0.00 H new ATOM 683 N SER A 105 -11.759 -5.334 -7.612 1.00 0.00 N ATOM 684 CA SER A 105 -12.754 -6.153 -6.929 1.00 0.00 C ATOM 685 C SER A 105 -13.140 -5.522 -5.594 1.00 0.00 C ATOM 686 O SER A 105 -14.258 -5.701 -5.109 1.00 0.00 O ATOM 687 CB SER A 105 -12.213 -7.566 -6.701 1.00 0.00 C ATOM 688 OG SER A 105 -13.108 -8.543 -7.203 1.00 0.00 O ATOM 0 H SER A 105 -10.880 -5.812 -7.811 1.00 0.00 H new ATOM 0 HA SER A 105 -13.642 -6.211 -7.559 1.00 0.00 H new ATOM 0 HB2 SER A 105 -11.244 -7.671 -7.190 1.00 0.00 H new ATOM 0 HB3 SER A 105 -12.052 -7.729 -5.635 1.00 0.00 H new ATOM 0 HG SER A 105 -12.738 -9.437 -7.046 1.00 0.00 H new ATOM 694 N ALA A 106 -12.205 -4.775 -5.011 1.00 0.00 N ATOM 695 CA ALA A 106 -12.434 -4.118 -3.728 1.00 0.00 C ATOM 696 C ALA A 106 -13.466 -3.004 -3.847 1.00 0.00 C ATOM 697 O ALA A 106 -13.479 -2.250 -4.820 1.00 0.00 O ATOM 698 CB ALA A 106 -11.126 -3.570 -3.179 1.00 0.00 C ATOM 0 H ALA A 106 -11.280 -4.610 -5.408 1.00 0.00 H new ATOM 0 HA ALA A 106 -12.828 -4.862 -3.036 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.309 -3.082 -2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.419 -4.388 -3.040 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.711 -2.847 -3.881 1.00 0.00 H new ATOM 704 N ARG A 107 -14.328 -2.905 -2.841 1.00 0.00 N ATOM 705 CA ARG A 107 -15.368 -1.888 -2.823 1.00 0.00 C ATOM 706 C ARG A 107 -14.978 -0.738 -1.899 1.00 0.00 C ATOM 707 O ARG A 107 -15.813 -0.192 -1.177 1.00 0.00 O ATOM 708 CB ARG A 107 -16.688 -2.500 -2.364 1.00 0.00 C ATOM 709 CG ARG A 107 -16.681 -2.937 -0.904 1.00 0.00 C ATOM 710 CD ARG A 107 -18.068 -3.341 -0.425 1.00 0.00 C ATOM 711 NE ARG A 107 -19.057 -2.286 -0.650 1.00 0.00 N ATOM 712 CZ ARG A 107 -20.201 -2.188 0.011 1.00 0.00 C ATOM 713 NH1 ARG A 107 -20.496 -3.048 0.974 1.00 0.00 N ATOM 714 NH2 ARG A 107 -21.050 -1.214 -0.287 1.00 0.00 N ATOM 0 H ARG A 107 -14.325 -3.519 -2.027 1.00 0.00 H new ATOM 0 HA ARG A 107 -15.487 -1.496 -3.833 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -17.487 -1.774 -2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -16.918 -3.361 -2.992 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -15.996 -3.775 -0.779 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -16.305 -2.123 -0.283 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -18.381 -4.247 -0.944 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -18.029 -3.580 0.638 1.00 0.00 H new ATOM 0 HE ARG A 107 -18.853 -1.582 -1.360 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.840 -3.792 1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -21.379 -2.966 1.478 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -20.821 -0.545 -1.022 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -21.932 -1.134 0.219 1.00 0.00 H new ATOM 728 N HIS A 108 -13.703 -0.373 -1.936 1.00 0.00 N ATOM 729 CA HIS A 108 -13.191 0.703 -1.101 1.00 0.00 C ATOM 730 C HIS A 108 -11.714 0.944 -1.382 1.00 0.00 C ATOM 731 O HIS A 108 -11.115 0.282 -2.228 1.00 0.00 O ATOM 732 CB HIS A 108 -13.381 0.356 0.376 1.00 0.00 C ATOM 733 CG HIS A 108 -12.699 -0.917 0.777 1.00 0.00 C ATOM 734 ND1 HIS A 108 -11.331 -1.026 0.916 1.00 0.00 N ATOM 735 CD2 HIS A 108 -13.204 -2.141 1.065 1.00 0.00 C ATOM 736 CE1 HIS A 108 -11.023 -2.262 1.269 1.00 0.00 C ATOM 737 NE2 HIS A 108 -12.141 -2.958 1.367 1.00 0.00 N ATOM 0 H HIS A 108 -13.004 -0.808 -2.537 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.746 1.612 -1.334 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.998 1.174 0.987 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.447 0.272 0.588 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -14.247 -2.422 1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -10.027 -2.639 1.447 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -12.205 -3.943 1.625 1.00 0.00 H new ATOM 746 N LEU A 109 -11.133 1.897 -0.663 1.00 0.00 N ATOM 747 CA LEU A 109 -9.722 2.218 -0.822 1.00 0.00 C ATOM 748 C LEU A 109 -9.027 2.235 0.533 1.00 0.00 C ATOM 749 O LEU A 109 -9.011 3.253 1.224 1.00 0.00 O ATOM 750 CB LEU A 109 -9.550 3.570 -1.516 1.00 0.00 C ATOM 751 CG LEU A 109 -10.139 3.657 -2.925 1.00 0.00 C ATOM 752 CD1 LEU A 109 -10.015 5.072 -3.468 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.450 2.667 -3.853 1.00 0.00 C ATOM 0 H LEU A 109 -11.618 2.460 0.035 1.00 0.00 H new ATOM 0 HA LEU A 109 -9.265 1.448 -1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -10.012 4.339 -0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.486 3.801 -1.569 1.00 0.00 H new ATOM 0 HG LEU A 109 -11.197 3.400 -2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -10.439 5.115 -4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.553 5.760 -2.816 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.963 5.356 -3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.882 2.743 -4.851 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.385 2.893 -3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.589 1.655 -3.473 1.00 0.00 H new ATOM 765 N TYR A 110 -8.469 1.092 0.913 1.00 0.00 N ATOM 766 CA TYR A 110 -7.767 0.967 2.183 1.00 0.00 C ATOM 767 C TYR A 110 -6.709 -0.124 2.103 1.00 0.00 C ATOM 768 O TYR A 110 -7.001 -1.260 1.728 1.00 0.00 O ATOM 769 CB TYR A 110 -8.749 0.653 3.313 1.00 0.00 C ATOM 770 CG TYR A 110 -9.670 1.801 3.659 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.235 2.846 4.463 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.974 1.837 3.183 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.075 3.897 4.784 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.819 2.885 3.498 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.365 3.911 4.298 1.00 0.00 C ATOM 776 OH TYR A 110 -12.204 4.955 4.615 1.00 0.00 O ATOM 0 H TYR A 110 -8.490 0.237 0.358 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.279 1.919 2.394 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.351 -0.210 3.029 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.186 0.370 4.203 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -8.224 2.838 4.844 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.334 1.034 2.557 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -9.722 4.702 5.412 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.830 2.899 3.119 1.00 0.00 H new ATOM 0 HH TYR A 110 -13.077 4.813 4.192 1.00 0.00 H new ATOM 786 N ILE A 111 -5.479 0.228 2.451 1.00 0.00 N ATOM 787 CA ILE A 111 -4.380 -0.723 2.421 1.00 0.00 C ATOM 788 C ILE A 111 -3.950 -1.095 3.832 1.00 0.00 C ATOM 789 O ILE A 111 -4.302 -0.420 4.799 1.00 0.00 O ATOM 790 CB ILE A 111 -3.164 -0.161 1.660 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.594 1.056 2.393 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.554 0.206 0.235 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.312 1.582 1.784 1.00 0.00 C ATOM 0 H ILE A 111 -5.219 1.165 2.757 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.742 -1.610 1.901 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.393 -0.930 1.618 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.339 1.851 2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.410 0.790 3.434 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.684 0.602 -0.290 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.918 -0.682 -0.283 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.340 0.961 0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.965 2.444 2.354 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.551 0.802 1.807 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.495 1.880 0.752 1.00 0.00 H new ATOM 805 N CYS A 112 -3.189 -2.174 3.945 1.00 0.00 N ATOM 806 CA CYS A 112 -2.704 -2.628 5.239 1.00 0.00 C ATOM 807 C CYS A 112 -1.485 -1.820 5.666 1.00 0.00 C ATOM 808 O CYS A 112 -0.895 -1.097 4.862 1.00 0.00 O ATOM 809 CB CYS A 112 -2.357 -4.115 5.184 1.00 0.00 C ATOM 810 SG CYS A 112 -1.280 -4.567 3.806 1.00 0.00 S ATOM 0 H CYS A 112 -2.895 -2.750 3.157 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.495 -2.479 5.974 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.873 -4.400 6.118 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.280 -4.691 5.115 1.00 0.00 H new ATOM 0 HG CYS A 112 -2.002 -4.810 2.752 1.00 0.00 H new ATOM 815 N ASP A 113 -1.116 -1.939 6.935 1.00 0.00 N ATOM 816 CA ASP A 113 0.034 -1.219 7.464 1.00 0.00 C ATOM 817 C ASP A 113 1.326 -1.762 6.858 1.00 0.00 C ATOM 818 O ASP A 113 2.279 -1.019 6.622 1.00 0.00 O ATOM 819 CB ASP A 113 0.072 -1.341 8.989 1.00 0.00 C ATOM 820 CG ASP A 113 0.826 -0.201 9.646 1.00 0.00 C ATOM 821 OD1 ASP A 113 0.761 0.931 9.124 1.00 0.00 O ATOM 822 OD2 ASP A 113 1.474 -0.440 10.686 1.00 0.00 O ATOM 0 H ASP A 113 -1.596 -2.527 7.616 1.00 0.00 H new ATOM 0 HA ASP A 113 -0.058 -0.166 7.196 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.948 -1.367 9.373 1.00 0.00 H new ATOM 0 HB3 ASP A 113 0.540 -2.287 9.263 1.00 0.00 H new ATOM 827 N TYR A 114 1.336 -3.065 6.601 1.00 0.00 N ATOM 828 CA TYR A 114 2.495 -3.735 6.020 1.00 0.00 C ATOM 829 C TYR A 114 2.956 -3.038 4.741 1.00 0.00 C ATOM 830 O TYR A 114 4.118 -2.650 4.620 1.00 0.00 O ATOM 831 CB TYR A 114 2.150 -5.198 5.728 1.00 0.00 C ATOM 832 CG TYR A 114 3.208 -5.942 4.942 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.326 -6.474 5.573 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.082 -6.121 3.570 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.288 -7.162 4.858 1.00 0.00 C ATOM 836 CE2 TYR A 114 4.040 -6.806 2.848 1.00 0.00 C ATOM 837 CZ TYR A 114 5.141 -7.325 3.496 1.00 0.00 C ATOM 838 OH TYR A 114 6.096 -8.012 2.781 1.00 0.00 O ATOM 0 H TYR A 114 0.547 -3.684 6.788 1.00 0.00 H new ATOM 0 HA TYR A 114 3.314 -3.689 6.738 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.985 -5.716 6.673 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.211 -5.235 5.176 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.445 -6.348 6.639 1.00 0.00 H new ATOM 0 HD2 TYR A 114 2.220 -5.718 3.059 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.151 -7.570 5.363 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.927 -6.934 1.782 1.00 0.00 H new ATOM 0 HH TYR A 114 5.841 -8.038 1.835 1.00 0.00 H new ATOM 848 N HIS A 115 2.040 -2.878 3.790 1.00 0.00 N ATOM 849 CA HIS A 115 2.365 -2.237 2.519 1.00 0.00 C ATOM 850 C HIS A 115 2.644 -0.746 2.693 1.00 0.00 C ATOM 851 O HIS A 115 3.520 -0.194 2.027 1.00 0.00 O ATOM 852 CB HIS A 115 1.238 -2.453 1.507 1.00 0.00 C ATOM 853 CG HIS A 115 1.285 -3.797 0.846 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.172 -4.597 0.764 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.326 -4.428 0.250 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.554 -5.688 0.127 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.853 -5.632 -0.205 1.00 0.00 N ATOM 0 H HIS A 115 1.070 -3.182 3.874 1.00 0.00 H new ATOM 0 HA HIS A 115 3.275 -2.702 2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.279 -2.337 2.012 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.292 -1.678 0.743 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.760 -4.390 1.122 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.335 -4.054 0.152 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.096 -6.520 -0.098 1.00 0.00 H new ATOM 865 N LYS A 116 1.902 -0.092 3.582 1.00 0.00 N ATOM 866 CA LYS A 116 2.101 1.335 3.825 1.00 0.00 C ATOM 867 C LYS A 116 3.551 1.617 4.197 1.00 0.00 C ATOM 868 O LYS A 116 4.198 2.488 3.615 1.00 0.00 O ATOM 869 CB LYS A 116 1.186 1.829 4.948 1.00 0.00 C ATOM 870 CG LYS A 116 1.322 3.320 5.222 1.00 0.00 C ATOM 871 CD LYS A 116 1.122 3.645 6.694 1.00 0.00 C ATOM 872 CE LYS A 116 2.266 3.112 7.545 1.00 0.00 C ATOM 873 NZ LYS A 116 3.594 3.547 7.028 1.00 0.00 N ATOM 0 H LYS A 116 1.165 -0.521 4.141 1.00 0.00 H new ATOM 0 HA LYS A 116 1.854 1.866 2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.151 1.607 4.688 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.411 1.277 5.860 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.309 3.659 4.906 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.591 3.867 4.627 1.00 0.00 H new ATOM 0 HD2 LYS A 116 1.045 4.725 6.822 1.00 0.00 H new ATOM 0 HD3 LYS A 116 0.181 3.215 7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 116 2.146 3.457 8.572 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.224 2.023 7.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 4.339 3.250 7.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.764 3.113 6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.608 4.583 6.934 1.00 0.00 H new ATOM 887 N ASN A 117 4.050 0.870 5.174 1.00 0.00 N ATOM 888 CA ASN A 117 5.421 1.027 5.644 1.00 0.00 C ATOM 889 C ASN A 117 6.419 0.501 4.618 1.00 0.00 C ATOM 890 O ASN A 117 7.513 1.040 4.468 1.00 0.00 O ATOM 891 CB ASN A 117 5.599 0.287 6.972 1.00 0.00 C ATOM 892 CG ASN A 117 6.983 0.468 7.561 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.617 1.507 7.377 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.460 -0.544 8.276 1.00 0.00 N ATOM 0 H ASN A 117 3.522 0.145 5.659 1.00 0.00 H new ATOM 0 HA ASN A 117 5.614 2.090 5.789 1.00 0.00 H new ATOM 0 HB2 ASN A 117 4.856 0.644 7.685 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.410 -0.776 6.819 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.386 -0.478 8.698 1.00 0.00 H new ATOM 0 HD22 ASN A 117 6.900 -1.387 8.403 1.00 0.00 H new ATOM 901 N LEU A 118 6.029 -0.550 3.910 1.00 0.00 N ATOM 902 CA LEU A 118 6.889 -1.165 2.905 1.00 0.00 C ATOM 903 C LEU A 118 7.102 -0.241 1.704 1.00 0.00 C ATOM 904 O LEU A 118 8.161 -0.253 1.079 1.00 0.00 O ATOM 905 CB LEU A 118 6.267 -2.489 2.444 1.00 0.00 C ATOM 906 CG LEU A 118 7.203 -3.444 1.699 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.680 -4.870 1.786 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.354 -3.026 0.244 1.00 0.00 C ATOM 0 H LEU A 118 5.118 -0.997 4.013 1.00 0.00 H new ATOM 0 HA LEU A 118 7.864 -1.350 3.357 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.872 -3.007 3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.419 -2.264 1.797 1.00 0.00 H new ATOM 0 HG LEU A 118 8.184 -3.400 2.172 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.355 -5.538 1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.621 -5.173 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.688 -4.922 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.023 -3.719 -0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.378 -3.040 -0.242 1.00 0.00 H new ATOM 0 HD23 LEU A 118 7.769 -2.019 0.196 1.00 0.00 H new ATOM 920 N ILE A 119 6.100 0.580 1.405 1.00 0.00 N ATOM 921 CA ILE A 119 6.163 1.481 0.256 1.00 0.00 C ATOM 922 C ILE A 119 6.681 2.876 0.611 1.00 0.00 C ATOM 923 O ILE A 119 7.527 3.426 -0.093 1.00 0.00 O ATOM 924 CB ILE A 119 4.771 1.610 -0.392 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.289 0.232 -0.836 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.799 2.578 -1.566 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.874 0.222 -1.374 1.00 0.00 C ATOM 0 H ILE A 119 5.235 0.641 1.941 1.00 0.00 H new ATOM 0 HA ILE A 119 6.873 1.038 -0.442 1.00 0.00 H new ATOM 0 HB ILE A 119 4.076 2.013 0.345 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.962 -0.148 -1.605 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.351 -0.454 0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.803 2.649 -2.003 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.113 3.562 -1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.501 2.217 -2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.604 -0.792 -1.669 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.188 0.570 -0.601 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.809 0.881 -2.240 1.00 0.00 H new ATOM 939 N GLN A 120 6.170 3.442 1.693 1.00 0.00 N ATOM 940 CA GLN A 120 6.556 4.789 2.109 1.00 0.00 C ATOM 941 C GLN A 120 8.009 4.895 2.568 1.00 0.00 C ATOM 942 O GLN A 120 8.701 5.854 2.228 1.00 0.00 O ATOM 943 CB GLN A 120 5.658 5.264 3.252 1.00 0.00 C ATOM 944 CG GLN A 120 4.372 5.919 2.805 1.00 0.00 C ATOM 945 CD GLN A 120 4.136 7.248 3.496 1.00 0.00 C ATOM 946 OE1 GLN A 120 5.068 8.022 3.713 1.00 0.00 O ATOM 947 NE2 GLN A 120 2.888 7.511 3.863 1.00 0.00 N ATOM 0 H GLN A 120 5.486 2.993 2.302 1.00 0.00 H new ATOM 0 HA GLN A 120 6.440 5.416 1.225 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.416 4.411 3.886 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.216 5.970 3.867 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.400 6.072 1.726 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.535 5.251 3.010 1.00 0.00 H new ATOM 0 HE21 GLN A 120 2.146 6.841 3.663 1.00 0.00 H new ATOM 0 HE22 GLN A 120 2.671 8.383 4.345 1.00 0.00 H new ATOM 956 N SER A 121 8.476 3.905 3.320 1.00 0.00 N ATOM 957 CA SER A 121 9.815 3.951 3.893 1.00 0.00 C ATOM 958 C SER A 121 10.945 3.607 2.920 1.00 0.00 C ATOM 959 O SER A 121 12.063 3.328 3.355 1.00 0.00 O ATOM 960 CB SER A 121 9.869 3.031 5.103 1.00 0.00 C ATOM 961 OG SER A 121 9.256 3.639 6.228 1.00 0.00 O ATOM 0 H SER A 121 7.948 3.062 3.547 1.00 0.00 H new ATOM 0 HA SER A 121 9.990 4.989 4.175 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.366 2.091 4.873 1.00 0.00 H new ATOM 0 HB3 SER A 121 10.906 2.789 5.335 1.00 0.00 H new ATOM 0 HG SER A 121 8.679 2.987 6.678 1.00 0.00 H new