USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 447 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 83 TYR OH : rot 30:sc= 0.032 USER MOD Set 1.2: A 118 THR OG1 : rot -131:sc= 0.0459 USER MOD Single : A 59 TYR OH : rot 0:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -159:sc= -0.0519 (180deg=-0.393) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= -0.39 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -146:sc= -0.274 (180deg=-1.18!) USER MOD Single : A 84 ASN :FLIP amide:sc= -0.245 F(o=-1.5!,f=-0.24) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0.0138 USER MOD Single : A 92 THR OG1 : rot 68:sc= -0.0836 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 98 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 99 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN :FLIP amide:sc= -0.0469 F(o=-1.3,f=-0.047) USER MOD Single : A 103 ASN : amide:sc= -1.74! C(o=-1.7!,f=-11!) USER MOD Single : A 105 MET CE :methyl -162:sc= -0.261 (180deg=-0.933) USER MOD Single : A 109 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 112 LYS NZ :NH3+ 145:sc= 1.17 (180deg=0.231) USER MOD Single : A 117 ASN : amide:sc= -0.0969 X(o=-0.097,f=0) USER MOD Single : A 119 LYS NZ :NH3+ 178:sc= 1.11 (180deg=0.995) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -4.804 -8.990 -2.484 1.00 0.65 N ATOM 116 CA VAL A 57 -3.538 -8.810 -3.172 1.00 0.65 C ATOM 117 C VAL A 57 -2.457 -9.679 -2.565 1.00 0.69 C ATOM 118 O VAL A 57 -2.204 -9.624 -1.362 1.00 0.68 O ATOM 119 CB VAL A 57 -3.056 -7.350 -3.113 1.00 0.57 C ATOM 120 CG1 VAL A 57 -2.018 -7.092 -4.190 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.213 -6.377 -3.219 1.00 0.56 C ATOM 0 HA VAL A 57 -3.715 -9.095 -4.209 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.589 -7.187 -2.141 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.687 -6.055 -4.135 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.165 -7.754 -4.039 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.456 -7.282 -5.170 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.835 -5.356 -3.174 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.732 -6.530 -4.165 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -4.906 -6.544 -2.394 1.00 0.56 H new ATOM 131 N LEU A 58 -1.825 -10.474 -3.399 1.00 0.80 N ATOM 132 CA LEU A 58 -0.661 -11.222 -2.989 1.00 0.86 C ATOM 133 C LEU A 58 0.583 -10.439 -3.370 1.00 0.85 C ATOM 134 O LEU A 58 0.843 -10.208 -4.548 1.00 0.93 O ATOM 135 CB LEU A 58 -0.649 -12.597 -3.655 1.00 1.02 C ATOM 136 CG LEU A 58 0.523 -13.498 -3.268 1.00 1.10 C ATOM 137 CD1 LEU A 58 0.300 -14.086 -1.888 1.00 1.08 C ATOM 138 CD2 LEU A 58 0.711 -14.602 -4.293 1.00 1.27 C ATOM 0 H LEU A 58 -2.101 -10.619 -4.370 1.00 0.80 H new ATOM 0 HA LEU A 58 -0.684 -11.371 -1.909 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -1.578 -13.111 -3.408 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -0.639 -12.459 -4.736 1.00 1.02 H new ATOM 0 HG LEU A 58 1.431 -12.895 -3.247 1.00 1.10 H new ATOM 0 HD11 LEU A 58 1.142 -14.726 -1.625 1.00 1.08 H new ATOM 0 HD12 LEU A 58 0.214 -13.280 -1.159 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -0.617 -14.675 -1.887 1.00 1.08 H new ATOM 0 HD21 LEU A 58 1.550 -15.232 -3.999 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -0.195 -15.206 -4.348 1.00 1.27 H new ATOM 0 HD23 LEU A 58 0.913 -14.161 -5.269 1.00 1.27 H new ATOM 150 N TYR A 59 1.345 -10.023 -2.377 1.00 0.81 N ATOM 151 CA TYR A 59 2.538 -9.246 -2.629 1.00 0.83 C ATOM 152 C TYR A 59 3.756 -10.041 -2.177 1.00 0.90 C ATOM 153 O TYR A 59 3.891 -10.402 -1.006 1.00 0.87 O ATOM 154 CB TYR A 59 2.467 -7.866 -1.927 1.00 0.73 C ATOM 155 CG TYR A 59 3.083 -7.821 -0.545 1.00 0.67 C ATOM 156 CD1 TYR A 59 2.438 -8.385 0.547 1.00 0.63 C ATOM 157 CD2 TYR A 59 4.329 -7.235 -0.343 1.00 0.72 C ATOM 158 CE1 TYR A 59 3.019 -8.373 1.802 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.913 -7.213 0.908 1.00 0.73 C ATOM 160 CZ TYR A 59 4.257 -7.786 1.978 1.00 0.71 C ATOM 161 OH TYR A 59 4.841 -7.772 3.225 1.00 0.79 O ATOM 0 H TYR A 59 1.158 -10.210 -1.392 1.00 0.81 H new ATOM 0 HA TYR A 59 2.620 -9.050 -3.698 1.00 0.83 H new ATOM 0 HB2 TYR A 59 2.967 -7.129 -2.556 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.422 -7.566 -1.853 1.00 0.73 H new ATOM 0 HD1 TYR A 59 1.468 -8.840 0.415 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.848 -6.790 -1.179 1.00 0.72 H new ATOM 0 HE1 TYR A 59 2.507 -8.821 2.641 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.878 -6.750 1.048 1.00 0.73 H new ATOM 0 HH TYR A 59 4.250 -8.216 3.868 1.00 0.79 H new ATOM 171 N GLU A 60 4.593 -10.394 -3.143 1.00 1.03 N ATOM 172 CA GLU A 60 5.859 -11.079 -2.885 1.00 1.14 C ATOM 173 C GLU A 60 5.667 -12.354 -2.051 1.00 1.16 C ATOM 174 O GLU A 60 6.595 -12.831 -1.398 1.00 1.25 O ATOM 175 CB GLU A 60 6.820 -10.126 -2.189 1.00 1.15 C ATOM 176 CG GLU A 60 6.898 -8.777 -2.875 1.00 1.21 C ATOM 177 CD GLU A 60 7.468 -8.847 -4.274 1.00 2.02 C ATOM 178 OE1 GLU A 60 8.710 -8.857 -4.420 1.00 1.94 O ATOM 179 OE2 GLU A 60 6.681 -8.910 -5.239 1.00 3.04 O ATOM 0 H GLU A 60 4.416 -10.214 -4.131 1.00 1.03 H new ATOM 0 HA GLU A 60 6.277 -11.386 -3.844 1.00 1.14 H new ATOM 0 HB2 GLU A 60 6.503 -9.987 -1.155 1.00 1.15 H new ATOM 0 HB3 GLU A 60 7.813 -10.574 -2.161 1.00 1.15 H new ATOM 0 HG2 GLU A 60 5.900 -8.342 -2.919 1.00 1.21 H new ATOM 0 HG3 GLU A 60 7.512 -8.107 -2.274 1.00 1.21 H new ATOM 186 N GLY A 61 4.450 -12.882 -2.068 1.00 1.11 N ATOM 187 CA GLY A 61 4.158 -14.130 -1.381 1.00 1.17 C ATOM 188 C GLY A 61 3.349 -13.966 -0.099 1.00 1.11 C ATOM 189 O GLY A 61 3.190 -14.924 0.660 1.00 1.23 O ATOM 0 H GLY A 61 3.652 -12.466 -2.549 1.00 1.11 H new ATOM 0 HA2 GLY A 61 3.613 -14.786 -2.060 1.00 1.17 H new ATOM 0 HA3 GLY A 61 5.098 -14.628 -1.143 1.00 1.17 H new ATOM 193 N LYS A 62 2.847 -12.768 0.164 1.00 0.99 N ATOM 194 CA LYS A 62 1.955 -12.563 1.304 1.00 0.94 C ATOM 195 C LYS A 62 0.655 -11.912 0.846 1.00 0.86 C ATOM 196 O LYS A 62 0.635 -11.169 -0.126 1.00 0.80 O ATOM 197 CB LYS A 62 2.627 -11.709 2.375 1.00 0.87 C ATOM 198 CG LYS A 62 1.832 -11.614 3.667 1.00 0.89 C ATOM 199 CD LYS A 62 2.576 -10.831 4.738 1.00 0.91 C ATOM 200 CE LYS A 62 3.691 -11.652 5.365 1.00 1.15 C ATOM 201 NZ LYS A 62 3.161 -12.824 6.116 1.00 1.52 N ATOM 0 H LYS A 62 3.037 -11.931 -0.387 1.00 0.99 H new ATOM 0 HA LYS A 62 1.728 -13.536 1.739 1.00 0.94 H new ATOM 0 HB2 LYS A 62 3.611 -12.124 2.594 1.00 0.87 H new ATOM 0 HB3 LYS A 62 2.785 -10.705 1.981 1.00 0.87 H new ATOM 0 HG2 LYS A 62 0.873 -11.135 3.468 1.00 0.89 H new ATOM 0 HG3 LYS A 62 1.617 -12.617 4.035 1.00 0.89 H new ATOM 0 HD2 LYS A 62 2.994 -9.924 4.301 1.00 0.91 H new ATOM 0 HD3 LYS A 62 1.875 -10.518 5.512 1.00 0.91 H new ATOM 0 HE2 LYS A 62 4.370 -11.997 4.586 1.00 1.15 H new ATOM 0 HE3 LYS A 62 4.272 -11.022 6.038 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 3.871 -13.146 6.804 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 2.292 -12.551 6.618 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 2.949 -13.595 5.451 1.00 1.52 H new ATOM 215 N GLU A 63 -0.420 -12.193 1.560 1.00 0.88 N ATOM 216 CA GLU A 63 -1.758 -11.755 1.160 1.00 0.82 C ATOM 217 C GLU A 63 -2.242 -10.566 1.981 1.00 0.70 C ATOM 218 O GLU A 63 -2.177 -10.579 3.211 1.00 0.74 O ATOM 219 CB GLU A 63 -2.742 -12.910 1.299 1.00 0.98 C ATOM 220 CG GLU A 63 -2.576 -13.973 0.233 1.00 1.11 C ATOM 221 CD GLU A 63 -3.407 -15.206 0.513 1.00 1.37 C ATOM 222 OE1 GLU A 63 -4.587 -15.239 0.097 1.00 1.59 O ATOM 223 OE2 GLU A 63 -2.889 -16.155 1.136 1.00 1.49 O ATOM 0 H GLU A 63 -0.398 -12.727 2.429 1.00 0.88 H new ATOM 0 HA GLU A 63 -1.701 -11.436 0.119 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -2.617 -13.368 2.280 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -3.758 -12.519 1.256 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -2.859 -13.560 -0.735 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -1.525 -14.254 0.165 1.00 1.11 H new ATOM 230 N PHE A 64 -2.729 -9.544 1.290 1.00 0.59 N ATOM 231 CA PHE A 64 -3.239 -8.336 1.936 1.00 0.49 C ATOM 232 C PHE A 64 -4.490 -7.819 1.240 1.00 0.47 C ATOM 233 O PHE A 64 -4.866 -8.319 0.181 1.00 0.54 O ATOM 234 CB PHE A 64 -2.173 -7.242 1.974 1.00 0.39 C ATOM 235 CG PHE A 64 -1.341 -7.274 3.224 1.00 0.43 C ATOM 236 CD1 PHE A 64 -1.762 -6.622 4.370 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.143 -7.962 3.253 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.000 -6.656 5.524 1.00 0.63 C ATOM 239 CE2 PHE A 64 0.625 -7.998 4.401 1.00 0.56 C ATOM 240 CZ PHE A 64 0.196 -7.347 5.538 1.00 0.64 C ATOM 0 H PHE A 64 -2.783 -9.526 0.272 1.00 0.59 H new ATOM 0 HA PHE A 64 -3.502 -8.604 2.959 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.520 -7.348 1.107 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.657 -6.269 1.891 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -2.696 -6.080 4.363 1.00 0.53 H new ATOM 0 HD2 PHE A 64 0.197 -8.478 2.367 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -1.339 -6.143 6.412 1.00 0.63 H new ATOM 0 HE2 PHE A 64 1.561 -8.536 4.408 1.00 0.56 H new ATOM 0 HZ PHE A 64 0.793 -7.377 6.437 1.00 0.64 H new ATOM 250 N ASP A 65 -5.131 -6.822 1.841 1.00 0.42 N ATOM 251 CA ASP A 65 -6.341 -6.232 1.273 1.00 0.42 C ATOM 252 C ASP A 65 -6.040 -5.510 -0.036 1.00 0.39 C ATOM 253 O ASP A 65 -6.453 -5.954 -1.108 1.00 0.45 O ATOM 254 CB ASP A 65 -7.005 -5.271 2.263 1.00 0.43 C ATOM 255 CG ASP A 65 -7.670 -6.000 3.411 1.00 0.66 C ATOM 256 OD1 ASP A 65 -8.829 -6.428 3.257 1.00 1.23 O ATOM 257 OD2 ASP A 65 -7.035 -6.143 4.478 1.00 1.04 O ATOM 0 H ASP A 65 -4.833 -6.404 2.723 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.034 -7.048 1.066 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.256 -4.584 2.657 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.747 -4.668 1.739 1.00 0.43 H new ATOM 262 N TYR A 66 -5.323 -4.397 0.058 1.00 0.33 N ATOM 263 CA TYR A 66 -4.930 -3.628 -1.118 1.00 0.33 C ATOM 264 C TYR A 66 -3.477 -3.197 -1.006 1.00 0.30 C ATOM 265 O TYR A 66 -3.161 -2.281 -0.257 1.00 0.28 O ATOM 266 CB TYR A 66 -5.800 -2.373 -1.270 1.00 0.36 C ATOM 267 CG TYR A 66 -7.262 -2.644 -1.546 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.703 -2.933 -2.831 1.00 0.61 C ATOM 269 CD2 TYR A 66 -8.200 -2.598 -0.523 1.00 0.49 C ATOM 270 CE1 TYR A 66 -9.038 -3.169 -3.088 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.538 -2.834 -0.773 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.951 -3.119 -2.056 1.00 0.74 C ATOM 273 OH TYR A 66 -11.284 -3.359 -2.308 1.00 0.92 O ATOM 0 H TYR A 66 -5.000 -4.004 0.942 1.00 0.33 H new ATOM 0 HA TYR A 66 -5.064 -4.269 -1.989 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.721 -1.781 -0.359 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -5.398 -1.766 -2.081 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -6.990 -2.974 -3.641 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -7.879 -2.374 0.483 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -9.366 -3.392 -4.093 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -10.256 -2.795 0.033 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.793 -3.286 -1.474 1.00 0.92 H new ATOM 283 N VAL A 67 -2.586 -3.855 -1.728 1.00 0.33 N ATOM 284 CA VAL A 67 -1.200 -3.432 -1.741 1.00 0.31 C ATOM 285 C VAL A 67 -0.953 -2.556 -2.966 1.00 0.33 C ATOM 286 O VAL A 67 -1.455 -2.833 -4.060 1.00 0.41 O ATOM 287 CB VAL A 67 -0.201 -4.622 -1.693 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.834 -5.824 -1.010 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.341 -4.992 -3.065 1.00 0.41 C ATOM 0 H VAL A 67 -2.794 -4.671 -2.303 1.00 0.33 H new ATOM 0 HA VAL A 67 -1.019 -2.857 -0.833 1.00 0.31 H new ATOM 0 HB VAL A 67 0.655 -4.295 -1.103 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.120 -6.647 -0.986 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.115 -5.557 0.009 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.722 -6.131 -1.563 1.00 0.36 H new ATOM 0 HG21 VAL A 67 1.033 -5.829 -2.969 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.484 -5.277 -3.718 1.00 0.41 H new ATOM 0 HG23 VAL A 67 0.863 -4.136 -3.493 1.00 0.41 H new ATOM 299 N PHE A 68 -0.208 -1.485 -2.768 1.00 0.28 N ATOM 300 CA PHE A 68 0.094 -0.552 -3.841 1.00 0.30 C ATOM 301 C PHE A 68 1.366 -0.983 -4.549 1.00 0.27 C ATOM 302 O PHE A 68 2.249 -1.562 -3.933 1.00 0.24 O ATOM 303 CB PHE A 68 0.269 0.861 -3.270 1.00 0.30 C ATOM 304 CG PHE A 68 0.654 1.889 -4.297 1.00 0.35 C ATOM 305 CD1 PHE A 68 -0.129 2.103 -5.420 1.00 0.41 C ATOM 306 CD2 PHE A 68 1.809 2.635 -4.140 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.235 3.042 -6.367 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.178 3.576 -5.082 1.00 0.44 C ATOM 309 CZ PHE A 68 1.390 3.781 -6.197 1.00 0.48 C ATOM 0 H PHE A 68 0.203 -1.237 -1.868 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.730 -0.547 -4.554 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.662 1.168 -2.794 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.032 0.836 -2.492 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -1.034 1.530 -5.557 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.430 2.480 -3.270 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.383 3.198 -7.239 1.00 0.46 H new ATOM 0 HE2 PHE A 68 3.082 4.151 -4.946 1.00 0.44 H new ATOM 0 HZ PHE A 68 1.676 4.517 -6.934 1.00 0.48 H new ATOM 319 N SER A 69 1.458 -0.728 -5.837 1.00 0.32 N ATOM 320 CA SER A 69 2.671 -1.037 -6.560 1.00 0.32 C ATOM 321 C SER A 69 3.449 0.245 -6.820 1.00 0.36 C ATOM 322 O SER A 69 2.992 1.138 -7.530 1.00 0.44 O ATOM 323 CB SER A 69 2.324 -1.750 -7.865 1.00 0.42 C ATOM 324 OG SER A 69 1.420 -2.816 -7.623 1.00 1.38 O ATOM 0 H SER A 69 0.715 -0.312 -6.399 1.00 0.32 H new ATOM 0 HA SER A 69 3.298 -1.702 -5.967 1.00 0.32 H new ATOM 0 HB2 SER A 69 1.882 -1.043 -8.566 1.00 0.42 H new ATOM 0 HB3 SER A 69 3.232 -2.134 -8.329 1.00 0.42 H new ATOM 0 HG SER A 69 1.206 -3.262 -8.469 1.00 1.38 H new ATOM 330 N ILE A 70 4.617 0.321 -6.217 1.00 0.34 N ATOM 331 CA ILE A 70 5.453 1.500 -6.275 1.00 0.43 C ATOM 332 C ILE A 70 6.498 1.346 -7.368 1.00 0.45 C ATOM 333 O ILE A 70 7.298 0.405 -7.350 1.00 0.43 O ATOM 334 CB ILE A 70 6.145 1.749 -4.914 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.103 1.756 -3.784 1.00 0.52 C ATOM 336 CG2 ILE A 70 6.943 3.047 -4.942 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.590 2.373 -2.489 1.00 0.51 C ATOM 0 H ILE A 70 5.016 -0.441 -5.668 1.00 0.34 H new ATOM 0 HA ILE A 70 4.821 2.358 -6.503 1.00 0.43 H new ATOM 0 HB ILE A 70 6.847 0.937 -4.724 1.00 0.48 H new ATOM 0 HG12 ILE A 70 4.221 2.300 -4.123 1.00 0.52 H new ATOM 0 HG13 ILE A 70 4.790 0.730 -3.589 1.00 0.52 H new ATOM 0 HG21 ILE A 70 7.421 3.201 -3.975 1.00 0.64 H new ATOM 0 HG22 ILE A 70 7.706 2.988 -5.718 1.00 0.64 H new ATOM 0 HG23 ILE A 70 6.274 3.881 -5.153 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.793 2.337 -1.746 1.00 0.51 H new ATOM 0 HD12 ILE A 70 6.453 1.817 -2.123 1.00 0.51 H new ATOM 0 HD13 ILE A 70 5.875 3.410 -2.665 1.00 0.51 H new ATOM 445 N TYR A 79 7.868 -2.371 -5.936 1.00 0.36 N ATOM 446 CA TYR A 79 7.756 -2.257 -4.490 1.00 0.35 C ATOM 447 C TYR A 79 6.289 -2.228 -4.105 1.00 0.32 C ATOM 448 O TYR A 79 5.550 -1.385 -4.579 1.00 0.43 O ATOM 449 CB TYR A 79 8.455 -0.979 -4.021 1.00 0.43 C ATOM 450 CG TYR A 79 9.961 -1.050 -4.137 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.640 -2.229 -3.861 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.701 0.053 -4.538 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.015 -2.309 -3.978 1.00 0.80 C ATOM 454 CE2 TYR A 79 12.079 -0.017 -4.659 1.00 0.89 C ATOM 455 CZ TYR A 79 12.730 -1.201 -4.376 1.00 0.83 C ATOM 456 OH TYR A 79 14.101 -1.280 -4.497 1.00 1.00 O ATOM 0 HA TYR A 79 8.234 -3.112 -4.012 1.00 0.35 H new ATOM 0 HB2 TYR A 79 8.091 -0.136 -4.608 1.00 0.43 H new ATOM 0 HB3 TYR A 79 8.185 -0.784 -2.983 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.083 -3.100 -3.549 1.00 0.69 H new ATOM 0 HD2 TYR A 79 10.195 0.981 -4.759 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.526 -3.235 -3.759 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.641 0.850 -4.973 1.00 0.89 H new ATOM 0 HH TYR A 79 14.454 -0.413 -4.788 1.00 1.00 H new ATOM 466 N LYS A 80 5.847 -3.149 -3.268 1.00 0.23 N ATOM 467 CA LYS A 80 4.420 -3.243 -2.993 1.00 0.21 C ATOM 468 C LYS A 80 4.095 -2.775 -1.582 1.00 0.19 C ATOM 469 O LYS A 80 4.775 -3.136 -0.630 1.00 0.20 O ATOM 470 CB LYS A 80 3.900 -4.672 -3.205 1.00 0.25 C ATOM 471 CG LYS A 80 4.386 -5.332 -4.487 1.00 0.29 C ATOM 472 CD LYS A 80 4.117 -4.474 -5.717 1.00 0.30 C ATOM 473 CE LYS A 80 3.106 -5.118 -6.651 1.00 0.48 C ATOM 474 NZ LYS A 80 3.446 -6.532 -6.971 1.00 0.80 N ATOM 0 H LYS A 80 6.433 -3.825 -2.778 1.00 0.23 H new ATOM 0 HA LYS A 80 3.916 -2.585 -3.701 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.203 -5.286 -2.357 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.810 -4.652 -3.211 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.456 -5.527 -4.410 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.894 -6.297 -4.605 1.00 0.29 H new ATOM 0 HD2 LYS A 80 3.750 -3.497 -5.404 1.00 0.30 H new ATOM 0 HD3 LYS A 80 5.051 -4.307 -6.254 1.00 0.30 H new ATOM 0 HE2 LYS A 80 2.117 -5.080 -6.193 1.00 0.48 H new ATOM 0 HE3 LYS A 80 3.052 -4.543 -7.575 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 3.156 -6.747 -7.946 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 4.472 -6.672 -6.877 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 2.948 -7.166 -6.314 1.00 0.80 H new ATOM 488 N LEU A 81 3.040 -1.979 -1.468 1.00 0.20 N ATOM 489 CA LEU A 81 2.633 -1.401 -0.196 1.00 0.18 C ATOM 490 C LEU A 81 1.308 -2.006 0.261 1.00 0.19 C ATOM 491 O LEU A 81 0.238 -1.491 -0.056 1.00 0.20 O ATOM 492 CB LEU A 81 2.462 0.105 -0.353 1.00 0.19 C ATOM 493 CG LEU A 81 2.903 0.967 0.825 1.00 0.19 C ATOM 494 CD1 LEU A 81 2.103 2.246 0.837 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.747 0.231 2.144 1.00 0.20 C ATOM 0 H LEU A 81 2.444 -1.717 -2.253 1.00 0.20 H new ATOM 0 HA LEU A 81 3.401 -1.615 0.547 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.019 0.421 -1.235 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.410 0.310 -0.551 1.00 0.19 H new ATOM 0 HG LEU A 81 3.961 1.199 0.706 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.417 2.864 1.679 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.270 2.788 -0.094 1.00 0.23 H new ATOM 0 HD13 LEU A 81 1.043 2.011 0.935 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.071 0.876 2.961 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.701 -0.040 2.288 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.357 -0.672 2.131 1.00 0.20 H new ATOM 507 N PRO A 82 1.378 -3.102 1.008 1.00 0.22 N ATOM 508 CA PRO A 82 0.201 -3.824 1.513 1.00 0.23 C ATOM 509 C PRO A 82 -0.604 -3.032 2.532 1.00 0.20 C ATOM 510 O PRO A 82 -0.156 -2.810 3.656 1.00 0.19 O ATOM 511 CB PRO A 82 0.803 -5.054 2.181 1.00 0.28 C ATOM 512 CG PRO A 82 2.171 -5.158 1.626 1.00 0.31 C ATOM 513 CD PRO A 82 2.618 -3.753 1.407 1.00 0.27 C ATOM 0 HA PRO A 82 -0.501 -4.039 0.707 1.00 0.23 H new ATOM 0 HB2 PRO A 82 0.824 -4.944 3.265 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.219 -5.948 1.962 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.836 -5.679 2.315 1.00 0.31 H new ATOM 0 HG3 PRO A 82 2.174 -5.721 0.693 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.038 -3.312 2.311 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.383 -3.684 0.634 1.00 0.27 H new ATOM 521 N TYR A 83 -1.808 -2.646 2.143 1.00 0.22 N ATOM 522 CA TYR A 83 -2.676 -1.846 2.986 1.00 0.21 C ATOM 523 C TYR A 83 -3.929 -2.623 3.376 1.00 0.21 C ATOM 524 O TYR A 83 -4.627 -3.166 2.519 1.00 0.22 O ATOM 525 CB TYR A 83 -3.057 -0.555 2.245 1.00 0.27 C ATOM 526 CG TYR A 83 -4.139 0.268 2.911 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.972 0.754 4.198 1.00 0.50 C ATOM 528 CD2 TYR A 83 -5.319 0.577 2.242 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.949 1.520 4.803 1.00 0.73 C ATOM 530 CE2 TYR A 83 -6.301 1.341 2.844 1.00 0.82 C ATOM 531 CZ TYR A 83 -6.109 1.812 4.124 1.00 0.86 C ATOM 532 OH TYR A 83 -7.082 2.576 4.728 1.00 1.10 O ATOM 0 H TYR A 83 -2.209 -2.879 1.235 1.00 0.22 H new ATOM 0 HA TYR A 83 -2.141 -1.596 3.902 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -2.165 0.062 2.139 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -3.386 -0.815 1.239 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -3.063 0.530 4.737 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.470 0.214 1.236 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.802 1.889 5.807 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -7.214 1.567 2.314 1.00 0.82 H new ATOM 0 HH TYR A 83 -6.664 3.198 5.359 1.00 1.10 H new ATOM 542 N ASN A 84 -4.190 -2.690 4.672 1.00 0.27 N ATOM 543 CA ASN A 84 -5.460 -3.203 5.175 1.00 0.31 C ATOM 544 C ASN A 84 -6.345 -1.997 5.404 1.00 0.32 C ATOM 545 O ASN A 84 -5.876 -0.990 5.916 1.00 0.39 O ATOM 546 CB ASN A 84 -5.288 -3.942 6.509 1.00 0.44 C ATOM 547 CG ASN A 84 -4.116 -4.903 6.531 1.00 1.14 C ATOM 548 OD1 ASN A 84 -2.983 -4.441 7.041 1.00 1.98 O flip ATOM 549 ND2 ASN A 84 -4.237 -6.060 6.131 1.00 2.00 N flip ATOM 0 H ASN A 84 -3.538 -2.395 5.399 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.881 -3.909 4.459 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -5.159 -3.209 7.305 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -6.202 -4.494 6.728 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -5.127 -6.376 5.745 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -3.448 -6.704 6.185 1.00 2.00 H new ATOM 556 N THR A 85 -7.611 -2.082 5.055 1.00 0.32 N ATOM 557 CA THR A 85 -8.451 -0.894 5.038 1.00 0.34 C ATOM 558 C THR A 85 -8.781 -0.399 6.445 1.00 0.35 C ATOM 559 O THR A 85 -9.319 0.696 6.617 1.00 0.40 O ATOM 560 CB THR A 85 -9.737 -1.139 4.236 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.430 -2.282 4.750 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.398 -1.373 2.775 1.00 0.41 C ATOM 0 H THR A 85 -8.080 -2.946 4.782 1.00 0.32 H new ATOM 0 HA THR A 85 -7.878 -0.109 4.544 1.00 0.34 H new ATOM 0 HB THR A 85 -10.376 -0.261 4.326 1.00 0.37 H new ATOM 0 HG1 THR A 85 -11.249 -2.428 4.232 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.315 -1.546 2.212 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.887 -0.497 2.375 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.748 -2.244 2.687 1.00 0.41 H new ATOM 570 N SER A 86 -8.447 -1.207 7.442 1.00 0.33 N ATOM 571 CA SER A 86 -8.606 -0.820 8.836 1.00 0.37 C ATOM 572 C SER A 86 -7.254 -0.476 9.475 1.00 0.31 C ATOM 573 O SER A 86 -7.150 -0.328 10.694 1.00 0.33 O ATOM 574 CB SER A 86 -9.294 -1.948 9.598 1.00 0.49 C ATOM 575 OG SER A 86 -8.785 -3.214 9.208 1.00 1.30 O ATOM 0 H SER A 86 -8.061 -2.142 7.309 1.00 0.33 H new ATOM 0 HA SER A 86 -9.225 0.076 8.884 1.00 0.37 H new ATOM 0 HB2 SER A 86 -9.149 -1.809 10.669 1.00 0.49 H new ATOM 0 HB3 SER A 86 -10.368 -1.912 9.415 1.00 0.49 H new ATOM 0 HG SER A 86 -9.241 -3.920 9.712 1.00 1.30 H new ATOM 581 N ASP A 87 -6.230 -0.348 8.642 1.00 0.29 N ATOM 582 CA ASP A 87 -4.879 -0.031 9.110 1.00 0.28 C ATOM 583 C ASP A 87 -4.591 1.451 8.850 1.00 0.20 C ATOM 584 O ASP A 87 -5.182 2.055 7.952 1.00 0.22 O ATOM 585 CB ASP A 87 -3.859 -0.914 8.372 1.00 0.38 C ATOM 586 CG ASP A 87 -2.524 -1.060 9.091 1.00 0.93 C ATOM 587 OD1 ASP A 87 -1.924 -0.018 9.452 1.00 1.55 O ATOM 588 OD2 ASP A 87 -2.088 -2.201 9.347 1.00 1.37 O ATOM 0 H ASP A 87 -6.306 -0.459 7.631 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.800 -0.226 10.180 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -4.291 -1.904 8.226 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -3.682 -0.495 7.382 1.00 0.38 H new ATOM 593 N ASP A 88 -3.697 2.040 9.634 1.00 0.19 N ATOM 594 CA ASP A 88 -3.395 3.465 9.512 1.00 0.14 C ATOM 595 C ASP A 88 -2.292 3.704 8.494 1.00 0.12 C ATOM 596 O ASP A 88 -1.394 2.878 8.355 1.00 0.15 O ATOM 597 CB ASP A 88 -2.960 4.065 10.851 1.00 0.18 C ATOM 598 CG ASP A 88 -4.080 4.122 11.868 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.832 5.117 11.883 1.00 0.41 O ATOM 600 OD2 ASP A 88 -4.224 3.156 12.645 1.00 0.39 O ATOM 0 H ASP A 88 -3.168 1.557 10.360 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.313 3.951 9.182 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -2.138 3.475 11.257 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.577 5.072 10.684 1.00 0.18 H new ATOM 605 N PRO A 89 -2.332 4.838 7.781 1.00 0.11 N ATOM 606 CA PRO A 89 -1.357 5.148 6.735 1.00 0.11 C ATOM 607 C PRO A 89 0.077 5.037 7.224 1.00 0.10 C ATOM 608 O PRO A 89 0.854 4.229 6.711 1.00 0.11 O ATOM 609 CB PRO A 89 -1.666 6.598 6.347 1.00 0.13 C ATOM 610 CG PRO A 89 -2.588 7.106 7.405 1.00 0.15 C ATOM 611 CD PRO A 89 -3.324 5.912 7.925 1.00 0.13 C ATOM 0 HA PRO A 89 -1.438 4.447 5.904 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.755 7.195 6.301 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.131 6.650 5.363 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -2.032 7.598 8.203 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.280 7.843 6.997 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.630 6.045 8.963 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.227 5.710 7.349 1.00 0.13 H new ATOM 619 N TRP A 90 0.415 5.836 8.228 1.00 0.12 N ATOM 620 CA TRP A 90 1.775 5.889 8.736 1.00 0.14 C ATOM 621 C TRP A 90 2.217 4.532 9.278 1.00 0.13 C ATOM 622 O TRP A 90 3.397 4.230 9.290 1.00 0.14 O ATOM 623 CB TRP A 90 1.918 6.981 9.807 1.00 0.19 C ATOM 624 CG TRP A 90 1.203 6.697 11.095 1.00 0.95 C ATOM 625 CD1 TRP A 90 -0.146 6.620 11.293 1.00 1.84 C ATOM 626 CD2 TRP A 90 1.808 6.477 12.374 1.00 1.69 C ATOM 627 NE1 TRP A 90 -0.412 6.348 12.613 1.00 2.31 N ATOM 628 CE2 TRP A 90 0.771 6.264 13.297 1.00 2.19 C ATOM 629 CE3 TRP A 90 3.131 6.441 12.826 1.00 2.57 C ATOM 630 CZ2 TRP A 90 1.014 6.012 14.646 1.00 2.98 C ATOM 631 CZ3 TRP A 90 3.371 6.191 14.164 1.00 3.51 C ATOM 632 CH2 TRP A 90 2.317 5.982 15.061 1.00 3.56 C ATOM 0 H TRP A 90 -0.238 6.457 8.706 1.00 0.12 H new ATOM 0 HA TRP A 90 2.431 6.143 7.903 1.00 0.14 H new ATOM 0 HB2 TRP A 90 2.977 7.125 10.020 1.00 0.19 H new ATOM 0 HB3 TRP A 90 1.544 7.921 9.400 1.00 0.19 H new ATOM 0 HD1 TRP A 90 -0.894 6.753 10.525 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -1.340 6.228 13.018 1.00 2.31 H new ATOM 0 HE3 TRP A 90 3.950 6.606 12.142 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 0.202 5.846 15.339 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 4.389 6.156 14.523 1.00 3.51 H new ATOM 0 HH2 TRP A 90 2.537 5.793 16.101 1.00 3.56 H new ATOM 643 N LEU A 91 1.263 3.712 9.706 1.00 0.13 N ATOM 644 CA LEU A 91 1.575 2.376 10.200 1.00 0.15 C ATOM 645 C LEU A 91 1.817 1.416 9.042 1.00 0.15 C ATOM 646 O LEU A 91 2.835 0.725 8.997 1.00 0.18 O ATOM 647 CB LEU A 91 0.441 1.848 11.072 1.00 0.17 C ATOM 648 CG LEU A 91 0.172 2.651 12.340 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.968 2.034 13.132 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.430 2.723 13.184 1.00 0.33 C ATOM 0 H LEU A 91 0.271 3.948 9.721 1.00 0.13 H new ATOM 0 HA LEU A 91 2.483 2.444 10.799 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.472 1.821 10.477 1.00 0.17 H new ATOM 0 HB3 LEU A 91 0.668 0.820 11.353 1.00 0.17 H new ATOM 0 HG LEU A 91 -0.120 3.663 12.059 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -1.145 2.621 14.033 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.871 2.024 12.522 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.707 1.013 13.410 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.229 3.298 14.088 1.00 0.33 H new ATOM 0 HD22 LEU A 91 1.743 1.715 13.457 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.223 3.207 12.614 1.00 0.33 H new ATOM 662 N THR A 92 0.863 1.378 8.115 1.00 0.14 N ATOM 663 CA THR A 92 0.958 0.545 6.921 1.00 0.16 C ATOM 664 C THR A 92 2.220 0.865 6.129 1.00 0.14 C ATOM 665 O THR A 92 2.954 -0.029 5.703 1.00 0.15 O ATOM 666 CB THR A 92 -0.275 0.754 6.018 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.455 0.293 6.681 1.00 0.25 O ATOM 668 CG2 THR A 92 -0.123 0.025 4.696 1.00 0.20 C ATOM 0 H THR A 92 0.003 1.924 8.171 1.00 0.14 H new ATOM 0 HA THR A 92 0.999 -0.495 7.246 1.00 0.16 H new ATOM 0 HB THR A 92 -0.359 1.822 5.816 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.651 0.876 7.444 1.00 0.25 H new ATOM 0 HG21 THR A 92 -1.009 0.193 4.084 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.756 0.400 4.173 1.00 0.20 H new ATOM 0 HG23 THR A 92 -0.007 -1.043 4.881 1.00 0.20 H new ATOM 676 N ALA A 93 2.477 2.151 5.963 1.00 0.12 N ATOM 677 CA ALA A 93 3.609 2.614 5.194 1.00 0.12 C ATOM 678 C ALA A 93 4.905 2.324 5.924 1.00 0.11 C ATOM 679 O ALA A 93 5.897 1.935 5.316 1.00 0.11 O ATOM 680 CB ALA A 93 3.466 4.099 4.936 1.00 0.12 C ATOM 0 H ALA A 93 1.906 2.898 6.358 1.00 0.12 H new ATOM 0 HA ALA A 93 3.635 2.085 4.242 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.319 4.451 4.356 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.547 4.285 4.380 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.429 4.631 5.886 1.00 0.12 H new ATOM 686 N TYR A 94 4.880 2.509 7.238 1.00 0.11 N ATOM 687 CA TYR A 94 6.036 2.238 8.074 1.00 0.12 C ATOM 688 C TYR A 94 6.377 0.752 7.998 1.00 0.15 C ATOM 689 O TYR A 94 7.546 0.369 7.956 1.00 0.15 O ATOM 690 CB TYR A 94 5.727 2.633 9.514 1.00 0.15 C ATOM 691 CG TYR A 94 6.955 2.870 10.359 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.678 1.805 10.856 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.384 4.156 10.658 1.00 0.20 C ATOM 694 CE1 TYR A 94 8.801 2.003 11.633 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.509 4.366 11.434 1.00 0.26 C ATOM 696 CZ TYR A 94 9.213 3.287 11.917 1.00 0.30 C ATOM 697 OH TYR A 94 10.334 3.493 12.690 1.00 0.36 O ATOM 0 H TYR A 94 4.064 2.848 7.748 1.00 0.11 H new ATOM 0 HA TYR A 94 6.889 2.819 7.723 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.120 3.538 9.510 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.126 1.849 9.975 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.359 0.798 10.633 1.00 0.23 H new ATOM 0 HD2 TYR A 94 6.832 5.004 10.280 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.353 1.158 12.016 1.00 0.28 H new ATOM 0 HE2 TYR A 94 8.833 5.371 11.660 1.00 0.26 H new ATOM 0 HH TYR A 94 10.487 4.455 12.794 1.00 0.36 H new ATOM 707 N ASN A 95 5.327 -0.066 7.969 1.00 0.17 N ATOM 708 CA ASN A 95 5.458 -1.516 7.846 1.00 0.21 C ATOM 709 C ASN A 95 6.233 -1.884 6.586 1.00 0.20 C ATOM 710 O ASN A 95 7.215 -2.617 6.649 1.00 0.22 O ATOM 711 CB ASN A 95 4.071 -2.168 7.818 1.00 0.27 C ATOM 712 CG ASN A 95 4.116 -3.680 7.714 1.00 1.06 C ATOM 713 OD1 ASN A 95 5.063 -4.328 8.163 1.00 1.64 O ATOM 714 ND2 ASN A 95 3.077 -4.253 7.126 1.00 1.91 N ATOM 0 H ASN A 95 4.362 0.258 8.030 1.00 0.17 H new ATOM 0 HA ASN A 95 6.010 -1.886 8.710 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.529 -1.890 8.722 1.00 0.27 H new ATOM 0 HB3 ASN A 95 3.508 -1.770 6.974 1.00 0.27 H new ATOM 0 HD21 ASN A 95 3.040 -5.268 7.031 1.00 1.91 H new ATOM 0 HD22 ASN A 95 2.313 -3.679 6.768 1.00 1.91 H new ATOM 721 N PHE A 96 5.799 -1.359 5.446 1.00 0.18 N ATOM 722 CA PHE A 96 6.493 -1.612 4.188 1.00 0.18 C ATOM 723 C PHE A 96 7.871 -0.967 4.192 1.00 0.15 C ATOM 724 O PHE A 96 8.834 -1.531 3.670 1.00 0.17 O ATOM 725 CB PHE A 96 5.670 -1.109 2.999 1.00 0.18 C ATOM 726 CG PHE A 96 6.445 -1.068 1.714 1.00 0.20 C ATOM 727 CD1 PHE A 96 6.958 -2.230 1.160 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.672 0.135 1.066 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.681 -2.192 -0.017 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.396 0.179 -0.111 1.00 0.25 C ATOM 731 CZ PHE A 96 7.900 -0.985 -0.653 1.00 0.29 C ATOM 0 H PHE A 96 4.977 -0.760 5.366 1.00 0.18 H new ATOM 0 HA PHE A 96 6.618 -2.690 4.085 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.800 -1.753 2.870 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.296 -0.110 3.222 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.791 -3.176 1.654 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.279 1.049 1.485 1.00 0.20 H new ATOM 0 HE1 PHE A 96 8.075 -3.105 -0.439 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.567 1.124 -0.606 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.465 -0.953 -1.573 1.00 0.29 H new ATOM 741 N LEU A 97 7.966 0.203 4.797 1.00 0.12 N ATOM 742 CA LEU A 97 9.220 0.931 4.849 1.00 0.12 C ATOM 743 C LEU A 97 10.279 0.122 5.590 1.00 0.14 C ATOM 744 O LEU A 97 11.410 0.020 5.135 1.00 0.20 O ATOM 745 CB LEU A 97 9.023 2.293 5.506 1.00 0.10 C ATOM 746 CG LEU A 97 9.638 3.463 4.748 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.971 3.605 3.395 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.493 4.747 5.537 1.00 0.10 C ATOM 0 H LEU A 97 7.187 0.670 5.261 1.00 0.12 H new ATOM 0 HA LEU A 97 9.566 1.092 3.828 1.00 0.12 H new ATOM 0 HB2 LEU A 97 7.954 2.474 5.621 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.451 2.263 6.508 1.00 0.10 H new ATOM 0 HG LEU A 97 10.701 3.266 4.606 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.414 4.443 2.857 1.00 0.13 H new ATOM 0 HD12 LEU A 97 9.113 2.689 2.821 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.905 3.785 3.532 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.939 5.570 4.978 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.436 4.953 5.705 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.000 4.644 6.496 1.00 0.10 H new ATOM 760 N GLN A 98 9.905 -0.476 6.713 1.00 0.19 N ATOM 761 CA GLN A 98 10.836 -1.319 7.458 1.00 0.26 C ATOM 762 C GLN A 98 10.981 -2.688 6.791 1.00 0.27 C ATOM 763 O GLN A 98 12.009 -3.346 6.931 1.00 0.33 O ATOM 764 CB GLN A 98 10.399 -1.477 8.918 1.00 0.34 C ATOM 765 CG GLN A 98 9.065 -2.171 9.082 1.00 1.08 C ATOM 766 CD GLN A 98 8.725 -2.452 10.530 1.00 1.95 C ATOM 767 OE1 GLN A 98 8.107 -1.632 11.212 1.00 2.43 O ATOM 768 NE2 GLN A 98 9.132 -3.614 11.012 1.00 2.80 N ATOM 0 H GLN A 98 8.976 -0.396 7.126 1.00 0.19 H new ATOM 0 HA GLN A 98 11.808 -0.825 7.450 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.160 -2.041 9.457 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.345 -0.491 9.381 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.282 -1.552 8.643 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.078 -3.109 8.528 1.00 1.08 H new ATOM 0 HE21 GLN A 98 9.641 -4.264 10.413 1.00 2.80 H new ATOM 0 HE22 GLN A 98 8.937 -3.860 11.983 1.00 2.80 H new ATOM 777 N LYS A 99 9.952 -3.102 6.057 1.00 0.27 N ATOM 778 CA LYS A 99 9.960 -4.391 5.370 1.00 0.31 C ATOM 779 C LYS A 99 10.968 -4.389 4.230 1.00 0.30 C ATOM 780 O LYS A 99 11.725 -5.344 4.055 1.00 0.35 O ATOM 781 CB LYS A 99 8.551 -4.707 4.838 1.00 0.34 C ATOM 782 CG LYS A 99 8.426 -6.018 4.061 1.00 0.42 C ATOM 783 CD LYS A 99 8.832 -5.859 2.599 1.00 0.47 C ATOM 784 CE LYS A 99 8.562 -7.121 1.794 1.00 0.79 C ATOM 785 NZ LYS A 99 9.495 -8.223 2.150 1.00 1.30 N ATOM 0 H LYS A 99 9.098 -2.561 5.922 1.00 0.27 H new ATOM 0 HA LYS A 99 10.254 -5.163 6.081 1.00 0.31 H new ATOM 0 HB2 LYS A 99 7.860 -4.736 5.681 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.232 -3.889 4.192 1.00 0.34 H new ATOM 0 HG2 LYS A 99 9.051 -6.778 4.530 1.00 0.42 H new ATOM 0 HG3 LYS A 99 7.397 -6.374 4.115 1.00 0.42 H new ATOM 0 HD2 LYS A 99 8.286 -5.024 2.159 1.00 0.47 H new ATOM 0 HD3 LYS A 99 9.892 -5.612 2.542 1.00 0.47 H new ATOM 0 HE2 LYS A 99 7.536 -7.446 1.964 1.00 0.79 H new ATOM 0 HE3 LYS A 99 8.653 -6.899 0.731 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 9.275 -9.063 1.578 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 10.473 -7.924 1.963 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 9.390 -8.454 3.159 1.00 1.30 H new ATOM 799 N ASN A 100 10.983 -3.309 3.463 1.00 0.26 N ATOM 800 CA ASN A 100 11.856 -3.228 2.301 1.00 0.29 C ATOM 801 C ASN A 100 13.137 -2.486 2.654 1.00 0.28 C ATOM 802 O ASN A 100 14.036 -2.334 1.827 1.00 0.36 O ATOM 803 CB ASN A 100 11.149 -2.519 1.144 1.00 0.33 C ATOM 804 CG ASN A 100 11.643 -2.975 -0.219 1.00 0.52 C ATOM 805 OD1 ASN A 100 12.703 -2.354 -0.713 1.00 1.13 O flip ATOM 806 ND2 ASN A 100 11.075 -3.882 -0.823 1.00 1.10 N flip ATOM 0 H ASN A 100 10.406 -2.483 3.622 1.00 0.26 H new ATOM 0 HA ASN A 100 12.105 -4.243 1.990 1.00 0.29 H new ATOM 0 HB2 ASN A 100 10.076 -2.699 1.215 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.298 -1.443 1.238 1.00 0.33 H new ATOM 0 HD21 ASN A 100 10.261 -4.337 -0.411 1.00 1.10 H new ATOM 0 HD22 ASN A 100 11.418 -4.179 -1.736 1.00 1.10 H new ATOM 813 N ASP A 101 13.193 -2.027 3.905 1.00 0.25 N ATOM 814 CA ASP A 101 14.331 -1.264 4.426 1.00 0.27 C ATOM 815 C ASP A 101 14.493 0.055 3.674 1.00 0.24 C ATOM 816 O ASP A 101 15.547 0.335 3.104 1.00 0.28 O ATOM 817 CB ASP A 101 15.629 -2.075 4.360 1.00 0.38 C ATOM 818 CG ASP A 101 15.596 -3.323 5.224 1.00 1.09 C ATOM 819 OD1 ASP A 101 15.736 -3.204 6.459 1.00 1.17 O ATOM 820 OD2 ASP A 101 15.442 -4.433 4.669 1.00 2.01 O ATOM 0 H ASP A 101 12.450 -2.173 4.588 1.00 0.25 H new ATOM 0 HA ASP A 101 14.123 -1.045 5.473 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.819 -2.361 3.326 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.461 -1.445 4.674 1.00 0.38 H new ATOM 825 N LEU A 102 13.443 0.865 3.687 1.00 0.20 N ATOM 826 CA LEU A 102 13.452 2.148 3.002 1.00 0.20 C ATOM 827 C LEU A 102 13.753 3.277 3.976 1.00 0.19 C ATOM 828 O LEU A 102 13.788 3.085 5.192 1.00 0.22 O ATOM 829 CB LEU A 102 12.093 2.444 2.347 1.00 0.19 C ATOM 830 CG LEU A 102 11.663 1.556 1.177 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.797 0.680 0.682 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.455 0.729 1.570 1.00 0.23 C ATOM 0 H LEU A 102 12.569 0.653 4.168 1.00 0.20 H new ATOM 0 HA LEU A 102 14.226 2.089 2.236 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.326 2.378 3.119 1.00 0.19 H new ATOM 0 HB3 LEU A 102 12.106 3.477 1.998 1.00 0.19 H new ATOM 0 HG LEU A 102 11.386 2.204 0.345 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.447 0.067 -0.148 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.622 1.308 0.347 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.138 0.034 1.491 1.00 0.26 H new ATOM 0 HD21 LEU A 102 10.156 0.100 0.731 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.707 0.100 2.424 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.632 1.392 1.838 1.00 0.23 H new ATOM 844 N ASN A 103 13.957 4.452 3.418 1.00 0.20 N ATOM 845 CA ASN A 103 14.177 5.654 4.194 1.00 0.21 C ATOM 846 C ASN A 103 12.846 6.164 4.722 1.00 0.18 C ATOM 847 O ASN A 103 11.861 6.220 3.987 1.00 0.16 O ATOM 848 CB ASN A 103 14.813 6.710 3.293 1.00 0.26 C ATOM 849 CG ASN A 103 15.418 7.895 4.030 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.907 8.349 5.050 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.507 8.417 3.500 1.00 0.88 N ATOM 0 H ASN A 103 13.975 4.601 2.409 1.00 0.20 H new ATOM 0 HA ASN A 103 14.837 5.442 5.035 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.591 6.236 2.695 1.00 0.26 H new ATOM 0 HB3 ASN A 103 14.057 7.079 2.599 1.00 0.26 H new ATOM 0 HD21 ASN A 103 16.951 9.224 3.939 1.00 0.88 H new ATOM 0 HD22 ASN A 103 16.905 8.014 2.652 1.00 0.88 H new ATOM 858 N PRO A 104 12.806 6.536 6.009 1.00 0.21 N ATOM 859 CA PRO A 104 11.615 7.100 6.662 1.00 0.21 C ATOM 860 C PRO A 104 11.101 8.341 5.934 1.00 0.22 C ATOM 861 O PRO A 104 9.971 8.777 6.139 1.00 0.23 O ATOM 862 CB PRO A 104 12.111 7.449 8.069 1.00 0.28 C ATOM 863 CG PRO A 104 13.285 6.555 8.285 1.00 0.32 C ATOM 864 CD PRO A 104 13.937 6.426 6.938 1.00 0.28 C ATOM 0 HA PRO A 104 10.774 6.407 6.664 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.394 8.499 8.141 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.337 7.275 8.817 1.00 0.28 H new ATOM 0 HG2 PRO A 104 13.973 6.979 9.016 1.00 0.32 H new ATOM 0 HG3 PRO A 104 12.974 5.582 8.666 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.674 7.211 6.770 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.456 5.473 6.831 1.00 0.28 H new ATOM 872 N MET A 105 11.952 8.890 5.073 1.00 0.24 N ATOM 873 CA MET A 105 11.602 10.010 4.207 1.00 0.29 C ATOM 874 C MET A 105 10.466 9.630 3.254 1.00 0.26 C ATOM 875 O MET A 105 9.759 10.492 2.727 1.00 0.34 O ATOM 876 CB MET A 105 12.837 10.414 3.403 1.00 0.35 C ATOM 877 CG MET A 105 12.664 11.658 2.550 1.00 0.44 C ATOM 878 SD MET A 105 14.128 12.013 1.559 1.00 0.92 S ATOM 879 CE MET A 105 15.388 12.091 2.833 1.00 2.08 C ATOM 0 H MET A 105 12.912 8.567 4.956 1.00 0.24 H new ATOM 0 HA MET A 105 11.263 10.843 4.822 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.665 10.576 4.093 1.00 0.35 H new ATOM 0 HB3 MET A 105 13.119 9.584 2.756 1.00 0.35 H new ATOM 0 HG2 MET A 105 11.805 11.529 1.892 1.00 0.44 H new ATOM 0 HG3 MET A 105 12.447 12.511 3.194 1.00 0.44 H new ATOM 0 HE1 MET A 105 16.267 12.606 2.445 1.00 2.08 H new ATOM 0 HE2 MET A 105 15.001 12.634 3.695 1.00 2.08 H new ATOM 0 HE3 MET A 105 15.663 11.080 3.135 1.00 2.08 H new ATOM 889 N PHE A 106 10.284 8.333 3.047 1.00 0.20 N ATOM 890 CA PHE A 106 9.291 7.838 2.105 1.00 0.19 C ATOM 891 C PHE A 106 7.938 7.639 2.779 1.00 0.16 C ATOM 892 O PHE A 106 6.919 7.520 2.105 1.00 0.17 O ATOM 893 CB PHE A 106 9.754 6.512 1.499 1.00 0.19 C ATOM 894 CG PHE A 106 10.912 6.639 0.552 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.767 7.305 -0.656 1.00 0.31 C ATOM 896 CD2 PHE A 106 12.148 6.089 0.865 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.827 7.422 -1.532 1.00 0.37 C ATOM 898 CE2 PHE A 106 13.212 6.203 -0.008 1.00 0.31 C ATOM 899 CZ PHE A 106 13.051 6.870 -1.208 1.00 0.36 C ATOM 0 H PHE A 106 10.814 7.602 3.521 1.00 0.20 H new ATOM 0 HA PHE A 106 9.180 8.584 1.318 1.00 0.19 H new ATOM 0 HB2 PHE A 106 10.032 5.834 2.306 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.917 6.054 0.972 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.812 7.738 -0.915 1.00 0.31 H new ATOM 0 HD2 PHE A 106 12.279 5.567 1.801 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.700 7.944 -2.469 1.00 0.37 H new ATOM 0 HE2 PHE A 106 14.169 5.772 0.247 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.882 6.959 -1.892 1.00 0.36 H new ATOM 909 N LEU A 107 7.943 7.636 4.107 1.00 0.14 N ATOM 910 CA LEU A 107 6.779 7.241 4.905 1.00 0.12 C ATOM 911 C LEU A 107 5.536 8.073 4.590 1.00 0.13 C ATOM 912 O LEU A 107 4.462 7.514 4.381 1.00 0.14 O ATOM 913 CB LEU A 107 7.140 7.316 6.398 1.00 0.13 C ATOM 914 CG LEU A 107 6.009 7.058 7.392 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.361 5.721 7.119 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.548 7.067 8.807 1.00 0.15 C ATOM 0 H LEU A 107 8.753 7.907 4.665 1.00 0.14 H new ATOM 0 HA LEU A 107 6.522 6.215 4.643 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.935 6.596 6.592 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.551 8.305 6.599 1.00 0.13 H new ATOM 0 HG LEU A 107 5.267 7.848 7.277 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.557 5.553 7.836 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.953 5.714 6.108 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.105 4.930 7.215 1.00 0.12 H new ATOM 0 HD21 LEU A 107 5.734 6.882 9.508 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.303 6.288 8.914 1.00 0.15 H new ATOM 0 HD23 LEU A 107 6.996 8.038 9.019 1.00 0.15 H new ATOM 928 N ASP A 108 5.667 9.393 4.538 1.00 0.17 N ATOM 929 CA ASP A 108 4.511 10.247 4.251 1.00 0.19 C ATOM 930 C ASP A 108 3.979 9.988 2.843 1.00 0.17 C ATOM 931 O ASP A 108 2.773 9.979 2.622 1.00 0.18 O ATOM 932 CB ASP A 108 4.859 11.731 4.416 1.00 0.28 C ATOM 933 CG ASP A 108 3.666 12.642 4.167 1.00 0.94 C ATOM 934 OD1 ASP A 108 2.749 12.683 5.018 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.641 13.334 3.129 1.00 1.63 O ATOM 0 H ASP A 108 6.544 9.893 4.687 1.00 0.17 H new ATOM 0 HA ASP A 108 3.733 9.996 4.972 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.238 11.902 5.424 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.661 11.991 3.725 1.00 0.28 H new ATOM 940 N GLN A 109 4.885 9.736 1.906 1.00 0.20 N ATOM 941 CA GLN A 109 4.522 9.496 0.513 1.00 0.20 C ATOM 942 C GLN A 109 3.634 8.261 0.385 1.00 0.17 C ATOM 943 O GLN A 109 2.527 8.325 -0.164 1.00 0.19 O ATOM 944 CB GLN A 109 5.806 9.337 -0.313 1.00 0.26 C ATOM 945 CG GLN A 109 5.627 8.617 -1.642 1.00 0.43 C ATOM 946 CD GLN A 109 6.946 8.416 -2.366 1.00 0.47 C ATOM 947 OE1 GLN A 109 7.870 9.220 -2.228 1.00 0.86 O ATOM 948 NE2 GLN A 109 7.053 7.342 -3.141 1.00 0.53 N ATOM 0 H GLN A 109 5.888 9.692 2.088 1.00 0.20 H new ATOM 0 HA GLN A 109 3.951 10.344 0.136 1.00 0.20 H new ATOM 0 HB2 GLN A 109 6.222 10.326 -0.505 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.539 8.793 0.283 1.00 0.26 H new ATOM 0 HG2 GLN A 109 5.158 7.648 -1.469 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.950 9.190 -2.276 1.00 0.43 H new ATOM 0 HE21 GLN A 109 6.267 6.698 -3.231 1.00 0.53 H new ATOM 0 HE22 GLN A 109 7.921 7.162 -3.645 1.00 0.53 H new ATOM 957 N VAL A 110 4.111 7.144 0.917 1.00 0.14 N ATOM 958 CA VAL A 110 3.364 5.898 0.864 1.00 0.14 C ATOM 959 C VAL A 110 2.084 5.993 1.689 1.00 0.13 C ATOM 960 O VAL A 110 1.022 5.545 1.257 1.00 0.15 O ATOM 961 CB VAL A 110 4.217 4.699 1.349 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.974 4.087 0.197 1.00 0.16 C ATOM 963 CG2 VAL A 110 5.206 5.120 2.414 1.00 0.14 C ATOM 0 H VAL A 110 5.012 7.077 1.390 1.00 0.14 H new ATOM 0 HA VAL A 110 3.100 5.727 -0.180 1.00 0.14 H new ATOM 0 HB VAL A 110 3.531 3.966 1.772 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.567 3.247 0.557 1.00 0.16 H new ATOM 0 HG12 VAL A 110 4.269 3.737 -0.557 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.634 4.835 -0.243 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.788 4.255 2.732 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.875 5.879 2.009 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.668 5.529 3.269 1.00 0.14 H new ATOM 973 N ALA A 111 2.185 6.610 2.861 1.00 0.11 N ATOM 974 CA ALA A 111 1.047 6.752 3.771 1.00 0.10 C ATOM 975 C ALA A 111 -0.059 7.609 3.167 1.00 0.10 C ATOM 976 O ALA A 111 -1.240 7.301 3.311 1.00 0.10 O ATOM 977 CB ALA A 111 1.500 7.336 5.097 1.00 0.10 C ATOM 0 H ALA A 111 3.050 7.024 3.208 1.00 0.11 H new ATOM 0 HA ALA A 111 0.637 5.756 3.940 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.643 7.435 5.763 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.238 6.676 5.552 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.945 8.317 4.930 1.00 0.10 H new ATOM 983 N LYS A 112 0.321 8.685 2.496 1.00 0.13 N ATOM 984 CA LYS A 112 -0.652 9.566 1.877 1.00 0.16 C ATOM 985 C LYS A 112 -1.384 8.871 0.741 1.00 0.17 C ATOM 986 O LYS A 112 -2.580 9.090 0.548 1.00 0.20 O ATOM 987 CB LYS A 112 0.015 10.854 1.398 1.00 0.20 C ATOM 988 CG LYS A 112 0.337 11.794 2.542 1.00 0.32 C ATOM 989 CD LYS A 112 -0.928 12.263 3.236 1.00 0.56 C ATOM 990 CE LYS A 112 -0.621 12.978 4.540 1.00 0.97 C ATOM 991 NZ LYS A 112 0.378 14.063 4.364 1.00 1.37 N ATOM 0 H LYS A 112 1.293 8.967 2.367 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.395 9.829 2.630 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.932 10.608 0.863 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.642 11.359 0.689 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.984 11.290 3.260 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.889 12.655 2.165 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.479 12.932 2.575 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -1.573 11.407 3.433 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -1.541 13.396 4.948 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -0.248 12.258 5.268 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 0.151 14.851 5.004 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 1.327 13.700 4.584 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 0.356 14.399 3.380 1.00 1.37 H new ATOM 1005 N PHE A 113 -0.684 8.020 0.000 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.346 7.231 -1.030 1.00 0.21 C ATOM 1007 C PHE A 113 -2.293 6.226 -0.373 1.00 0.20 C ATOM 1008 O PHE A 113 -3.406 5.997 -0.847 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.333 6.508 -1.920 1.00 0.25 C ATOM 1010 CG PHE A 113 -0.911 6.136 -3.257 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -1.755 5.047 -3.384 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -0.626 6.892 -4.383 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.305 4.715 -4.608 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.169 6.567 -5.609 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.011 5.478 -5.722 1.00 0.47 C ATOM 0 H PHE A 113 0.319 7.861 0.090 1.00 0.19 H new ATOM 0 HA PHE A 113 -1.917 7.906 -1.667 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.538 7.147 -2.068 1.00 0.25 H new ATOM 0 HB3 PHE A 113 0.014 5.607 -1.414 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -1.987 4.449 -2.515 1.00 0.35 H new ATOM 0 HD2 PHE A 113 0.029 7.746 -4.300 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -2.962 3.862 -4.693 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -0.936 7.163 -6.479 1.00 0.45 H new ATOM 0 HZ PHE A 113 -2.439 5.223 -6.680 1.00 0.47 H new ATOM 1025 N ILE A 114 -1.836 5.642 0.733 1.00 0.18 N ATOM 1026 CA ILE A 114 -2.659 4.762 1.551 1.00 0.18 C ATOM 1027 C ILE A 114 -3.971 5.442 1.927 1.00 0.17 C ATOM 1028 O ILE A 114 -5.054 4.875 1.754 1.00 0.21 O ATOM 1029 CB ILE A 114 -1.902 4.375 2.829 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -0.828 3.344 2.524 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -2.847 3.855 3.895 1.00 0.18 C ATOM 1032 CD1 ILE A 114 0.265 3.341 3.552 1.00 0.17 C ATOM 0 H ILE A 114 -0.887 5.767 1.084 1.00 0.18 H new ATOM 0 HA ILE A 114 -2.881 3.867 0.970 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.423 5.275 3.215 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.281 2.354 2.475 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.400 3.547 1.542 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.279 3.590 4.787 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.575 4.627 4.144 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.368 2.973 3.521 1.00 0.18 H new ATOM 0 HD11 ILE A 114 1.008 2.588 3.290 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.738 4.322 3.583 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.156 3.110 4.530 1.00 0.17 H new ATOM 1044 N ILE A 115 -3.859 6.660 2.442 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.018 7.454 2.789 1.00 0.17 C ATOM 1046 C ILE A 115 -5.919 7.660 1.583 1.00 0.21 C ATOM 1047 O ILE A 115 -7.106 7.375 1.646 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.605 8.815 3.367 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.026 8.621 4.766 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.794 9.766 3.391 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.243 9.804 5.278 1.00 0.22 C ATOM 0 H ILE A 115 -2.967 7.118 2.628 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.571 6.905 3.551 1.00 0.17 H new ATOM 0 HB ILE A 115 -3.839 9.260 2.732 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.841 8.411 5.459 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.378 7.745 4.761 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.484 10.726 3.804 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.165 9.910 2.376 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.585 9.344 4.010 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.866 9.586 6.277 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.405 10.003 4.609 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.891 10.679 5.318 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.340 8.119 0.480 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.098 8.413 -0.737 1.00 0.31 C ATOM 1065 C ASP A 116 -6.820 7.181 -1.278 1.00 0.32 C ATOM 1066 O ASP A 116 -7.748 7.306 -2.073 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.174 8.975 -1.825 1.00 0.43 C ATOM 1068 CG ASP A 116 -5.021 10.481 -1.755 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -4.646 10.995 -0.679 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -5.262 11.163 -2.773 1.00 1.21 O ATOM 0 H ASP A 116 -4.339 8.298 0.400 1.00 0.21 H new ATOM 0 HA ASP A 116 -6.848 9.156 -0.468 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -4.192 8.511 -1.734 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -5.567 8.701 -2.804 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.385 5.993 -0.870 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.044 4.759 -1.289 1.00 0.37 C ATOM 1077 C ASN A 117 -8.433 4.645 -0.659 1.00 0.42 C ATOM 1078 O ASN A 117 -9.378 4.173 -1.293 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.196 3.537 -0.919 1.00 0.38 C ATOM 1080 CG ASN A 117 -6.797 2.234 -1.419 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -6.504 1.788 -2.527 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -7.640 1.611 -0.606 1.00 0.49 N ATOM 0 H ASN A 117 -5.584 5.858 -0.253 1.00 0.29 H new ATOM 0 HA ASN A 117 -7.155 4.790 -2.373 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -5.196 3.654 -1.335 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.087 3.490 0.165 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -8.069 0.731 -0.893 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -7.859 2.012 0.306 1.00 0.49 H new ATOM 1089 N THR A 118 -8.555 5.070 0.595 1.00 0.36 N ATOM 1090 CA THR A 118 -9.844 5.074 1.278 1.00 0.45 C ATOM 1091 C THR A 118 -10.487 6.457 1.201 1.00 0.48 C ATOM 1092 O THR A 118 -11.711 6.592 1.199 1.00 0.87 O ATOM 1093 CB THR A 118 -9.706 4.634 2.748 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.499 5.171 3.315 1.00 0.51 O ATOM 1095 CG2 THR A 118 -9.698 3.118 2.867 1.00 0.66 C ATOM 0 H THR A 118 -7.778 5.416 1.158 1.00 0.36 H new ATOM 0 HA THR A 118 -10.487 4.355 0.771 1.00 0.45 H new ATOM 0 HB THR A 118 -10.566 5.019 3.296 1.00 0.52 H new ATOM 0 HG1 THR A 118 -8.003 4.456 3.766 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.600 2.836 3.915 1.00 0.66 H new ATOM 0 HG22 THR A 118 -10.630 2.717 2.469 1.00 0.66 H new ATOM 0 HG23 THR A 118 -8.858 2.713 2.302 1.00 0.66 H new ATOM 1103 N LYS A 119 -9.642 7.476 1.138 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.079 8.844 0.924 1.00 0.37 C ATOM 1105 C LYS A 119 -10.556 8.969 -0.517 1.00 0.55 C ATOM 1106 O LYS A 119 -10.285 8.093 -1.334 1.00 1.19 O ATOM 1107 CB LYS A 119 -8.904 9.806 1.203 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.297 11.270 1.336 1.00 0.74 C ATOM 1109 CD LYS A 119 -9.114 12.055 0.043 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.710 11.910 -0.517 1.00 0.97 C ATOM 1111 NZ LYS A 119 -6.661 12.332 0.451 1.00 1.55 N ATOM 0 H LYS A 119 -8.632 7.375 1.234 1.00 0.36 H new ATOM 0 HA LYS A 119 -10.896 9.103 1.598 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.406 9.493 2.121 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.176 9.711 0.397 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -10.339 11.334 1.649 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -8.699 11.731 2.122 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -9.837 11.709 -0.696 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -9.324 13.109 0.226 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -7.541 10.871 -0.800 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -7.622 12.506 -1.425 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -5.721 12.181 0.032 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -6.782 13.340 0.677 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -6.746 11.770 1.322 1.00 1.55 H new