USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 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 99 LYS NZ :NH3+ -167:sc= 2.15 (180deg=0.821) USER MOD Set 1.2: A 100 ASN : amide:sc= 0.705 K(o=2.9,f=-7!) USER MOD Set 2.1: A 95 ASN : amide:sc= -1.17 K(o=-3.8,f=-1.5) USER MOD Set 2.2: A 98 GLN : amide:sc= -2.67! K(o=-3.8!,f=-1.5) USER MOD Set 3.1: A 83 TYR OH : rot -99:sc= 0.317 USER MOD Set 3.2: A 118 THR OG1 : rot 180:sc= 0.0161 USER MOD Set 4.1: A 59 TYR OH : rot 180:sc= 0.0087 USER MOD Set 4.2: A 62 LYS NZ :NH3+ 174:sc= 0.0104 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -135:sc= -0.178 (180deg=-0.638) USER MOD Single : A 84 ASN : amide:sc= 0.566 K(o=0.57,f=-2.6!) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0.03 USER MOD Single : A 92 THR OG1 : rot 29:sc= 1.27 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 103 ASN : amide:sc= -0.237 K(o=-0.24,f=-4.6!) USER MOD Single : A 105 MET CE :methyl -167:sc= -0.0205 (180deg=-0.295) USER MOD Single : A 109 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 112 LYS NZ :NH3+ -172:sc= 1.02 (180deg=0.926) USER MOD Single : A 117 ASN : amide:sc= -0.983 K(o=-0.98,f=0) USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -4.789 -8.608 -2.531 1.00 0.65 N ATOM 116 CA VAL A 57 -3.596 -8.371 -3.326 1.00 0.65 C ATOM 117 C VAL A 57 -2.461 -9.276 -2.878 1.00 0.69 C ATOM 118 O VAL A 57 -2.235 -9.444 -1.681 1.00 0.68 O ATOM 119 CB VAL A 57 -3.130 -6.916 -3.195 1.00 0.57 C ATOM 120 CG1 VAL A 57 -2.127 -6.583 -4.283 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.307 -5.959 -3.213 1.00 0.56 C ATOM 0 HA VAL A 57 -3.853 -8.584 -4.364 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.635 -6.799 -2.231 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.806 -5.547 -4.177 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.263 -7.242 -4.195 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.591 -6.721 -5.260 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.945 -4.935 -3.118 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.849 -6.067 -4.152 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -4.974 -6.186 -2.381 1.00 0.56 H new ATOM 131 N LEU A 58 -1.746 -9.844 -3.835 1.00 0.80 N ATOM 132 CA LEU A 58 -0.628 -10.718 -3.529 1.00 0.86 C ATOM 133 C LEU A 58 0.687 -9.944 -3.576 1.00 0.85 C ATOM 134 O LEU A 58 0.958 -9.216 -4.534 1.00 0.93 O ATOM 135 CB LEU A 58 -0.581 -11.886 -4.517 1.00 1.02 C ATOM 136 CG LEU A 58 0.457 -12.960 -4.204 1.00 1.10 C ATOM 137 CD1 LEU A 58 -0.051 -13.860 -3.099 1.00 1.08 C ATOM 138 CD2 LEU A 58 0.783 -13.771 -5.444 1.00 1.27 C ATOM 0 H LEU A 58 -1.921 -9.715 -4.832 1.00 0.80 H new ATOM 0 HA LEU A 58 -0.766 -11.111 -2.522 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -1.565 -12.353 -4.550 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -0.382 -11.491 -5.513 1.00 1.02 H new ATOM 0 HG LEU A 58 1.373 -12.473 -3.870 1.00 1.10 H new ATOM 0 HD11 LEU A 58 0.695 -14.624 -2.881 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -0.236 -13.267 -2.203 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -0.978 -14.338 -3.416 1.00 1.08 H new ATOM 0 HD21 LEU A 58 1.525 -14.530 -5.197 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -0.122 -14.254 -5.811 1.00 1.27 H new ATOM 0 HD23 LEU A 58 1.181 -13.112 -6.216 1.00 1.27 H new ATOM 150 N TYR A 59 1.484 -10.083 -2.531 1.00 0.81 N ATOM 151 CA TYR A 59 2.806 -9.489 -2.493 1.00 0.83 C ATOM 152 C TYR A 59 3.805 -10.526 -1.976 1.00 0.90 C ATOM 153 O TYR A 59 3.653 -11.061 -0.877 1.00 0.87 O ATOM 154 CB TYR A 59 2.816 -8.214 -1.624 1.00 0.73 C ATOM 155 CG TYR A 59 3.065 -8.456 -0.151 1.00 0.67 C ATOM 156 CD1 TYR A 59 2.091 -9.013 0.665 1.00 0.63 C ATOM 157 CD2 TYR A 59 4.294 -8.144 0.414 1.00 0.72 C ATOM 158 CE1 TYR A 59 2.339 -9.256 2.003 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.547 -8.377 1.755 1.00 0.73 C ATOM 160 CZ TYR A 59 3.565 -8.934 2.546 1.00 0.71 C ATOM 161 OH TYR A 59 3.809 -9.176 3.881 1.00 0.79 O ATOM 0 H TYR A 59 1.235 -10.607 -1.692 1.00 0.81 H new ATOM 0 HA TYR A 59 3.096 -9.188 -3.500 1.00 0.83 H new ATOM 0 HB2 TYR A 59 3.583 -7.539 -2.002 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.859 -7.705 -1.738 1.00 0.73 H new ATOM 0 HD1 TYR A 59 1.125 -9.260 0.249 1.00 0.63 H new ATOM 0 HD2 TYR A 59 5.067 -7.712 -0.204 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.573 -9.698 2.623 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.508 -8.124 2.179 1.00 0.73 H new ATOM 0 HH TYR A 59 4.720 -8.893 4.104 1.00 0.79 H new ATOM 171 N GLU A 60 4.771 -10.867 -2.818 1.00 1.03 N ATOM 172 CA GLU A 60 5.854 -11.793 -2.457 1.00 1.14 C ATOM 173 C GLU A 60 5.331 -13.148 -1.973 1.00 1.16 C ATOM 174 O GLU A 60 6.053 -13.911 -1.326 1.00 1.25 O ATOM 175 CB GLU A 60 6.761 -11.169 -1.401 1.00 1.15 C ATOM 176 CG GLU A 60 7.332 -9.836 -1.837 1.00 1.21 C ATOM 177 CD GLU A 60 8.168 -9.169 -0.766 1.00 2.02 C ATOM 178 OE1 GLU A 60 7.595 -8.532 0.141 1.00 3.04 O ATOM 179 OE2 GLU A 60 9.411 -9.275 -0.825 1.00 1.94 O ATOM 0 H GLU A 60 4.833 -10.513 -3.773 1.00 1.03 H new ATOM 0 HA GLU A 60 6.430 -11.976 -3.364 1.00 1.14 H new ATOM 0 HB2 GLU A 60 6.198 -11.034 -0.478 1.00 1.15 H new ATOM 0 HB3 GLU A 60 7.578 -11.855 -1.178 1.00 1.15 H new ATOM 0 HG2 GLU A 60 7.943 -9.983 -2.727 1.00 1.21 H new ATOM 0 HG3 GLU A 60 6.515 -9.172 -2.118 1.00 1.21 H new ATOM 186 N GLY A 61 4.083 -13.437 -2.293 1.00 1.11 N ATOM 187 CA GLY A 61 3.496 -14.713 -1.927 1.00 1.17 C ATOM 188 C GLY A 61 2.422 -14.605 -0.855 1.00 1.11 C ATOM 189 O GLY A 61 1.702 -15.569 -0.602 1.00 1.23 O ATOM 0 H GLY A 61 3.460 -12.810 -2.802 1.00 1.11 H new ATOM 0 HA2 GLY A 61 3.065 -15.173 -2.816 1.00 1.17 H new ATOM 0 HA3 GLY A 61 4.284 -15.378 -1.574 1.00 1.17 H new ATOM 193 N LYS A 62 2.311 -13.446 -0.220 1.00 0.99 N ATOM 194 CA LYS A 62 1.288 -13.237 0.803 1.00 0.94 C ATOM 195 C LYS A 62 0.162 -12.375 0.251 1.00 0.86 C ATOM 196 O LYS A 62 0.376 -11.566 -0.645 1.00 0.80 O ATOM 197 CB LYS A 62 1.887 -12.558 2.032 1.00 0.87 C ATOM 198 CG LYS A 62 1.007 -12.639 3.270 1.00 0.89 C ATOM 199 CD LYS A 62 1.630 -11.906 4.447 1.00 0.91 C ATOM 200 CE LYS A 62 2.972 -12.503 4.827 1.00 1.15 C ATOM 201 NZ LYS A 62 3.622 -11.743 5.923 1.00 1.52 N ATOM 0 H LYS A 62 2.911 -12.639 -0.392 1.00 0.99 H new ATOM 0 HA LYS A 62 0.893 -14.211 1.092 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.852 -13.014 2.253 1.00 0.87 H new ATOM 0 HB3 LYS A 62 2.076 -11.510 1.800 1.00 0.87 H new ATOM 0 HG2 LYS A 62 0.029 -12.211 3.051 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.846 -13.684 3.535 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.757 -10.853 4.195 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.956 -11.950 5.302 1.00 0.91 H new ATOM 0 HE2 LYS A 62 2.835 -13.540 5.135 1.00 1.15 H new ATOM 0 HE3 LYS A 62 3.625 -12.514 3.955 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 4.486 -12.238 6.224 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 3.868 -10.790 5.586 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 2.968 -11.667 6.728 1.00 1.52 H new ATOM 215 N GLU A 63 -1.032 -12.547 0.788 1.00 0.88 N ATOM 216 CA GLU A 63 -2.182 -11.778 0.335 1.00 0.82 C ATOM 217 C GLU A 63 -2.657 -10.792 1.391 1.00 0.70 C ATOM 218 O GLU A 63 -2.766 -11.118 2.578 1.00 0.74 O ATOM 219 CB GLU A 63 -3.327 -12.698 -0.082 1.00 0.98 C ATOM 220 CG GLU A 63 -3.087 -13.383 -1.416 1.00 1.11 C ATOM 221 CD GLU A 63 -4.250 -14.241 -1.857 1.00 1.37 C ATOM 222 OE1 GLU A 63 -4.279 -15.434 -1.505 1.00 1.49 O ATOM 223 OE2 GLU A 63 -5.131 -13.730 -2.581 1.00 1.59 O ATOM 0 H GLU A 63 -1.233 -13.210 1.537 1.00 0.88 H new ATOM 0 HA GLU A 63 -1.859 -11.205 -0.534 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -3.474 -13.456 0.687 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -4.248 -12.118 -0.139 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -2.892 -12.627 -2.176 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -2.193 -14.002 -1.345 1.00 1.11 H new ATOM 230 N PHE A 64 -2.930 -9.583 0.940 1.00 0.59 N ATOM 231 CA PHE A 64 -3.422 -8.519 1.794 1.00 0.49 C ATOM 232 C PHE A 64 -4.660 -7.882 1.195 1.00 0.47 C ATOM 233 O PHE A 64 -5.030 -8.192 0.069 1.00 0.54 O ATOM 234 CB PHE A 64 -2.348 -7.461 2.005 1.00 0.39 C ATOM 235 CG PHE A 64 -1.622 -7.599 3.311 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.147 -7.068 4.473 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.417 -8.269 3.372 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.477 -7.200 5.675 1.00 0.63 C ATOM 239 CE2 PHE A 64 0.259 -8.405 4.568 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.273 -7.872 5.723 1.00 0.64 C ATOM 0 H PHE A 64 -2.816 -9.309 -0.036 1.00 0.59 H new ATOM 0 HA PHE A 64 -3.682 -8.955 2.759 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.627 -7.518 1.190 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.807 -6.474 1.956 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.091 -6.544 4.442 1.00 0.53 H new ATOM 0 HD2 PHE A 64 0.003 -8.693 2.472 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -1.896 -6.777 6.576 1.00 0.63 H new ATOM 0 HE2 PHE A 64 1.203 -8.928 4.599 1.00 0.56 H new ATOM 0 HZ PHE A 64 0.251 -7.980 6.661 1.00 0.64 H new ATOM 250 N ASP A 65 -5.297 -7.011 1.960 1.00 0.42 N ATOM 251 CA ASP A 65 -6.487 -6.306 1.496 1.00 0.42 C ATOM 252 C ASP A 65 -6.175 -5.503 0.240 1.00 0.39 C ATOM 253 O ASP A 65 -6.585 -5.869 -0.860 1.00 0.45 O ATOM 254 CB ASP A 65 -7.060 -5.393 2.589 1.00 0.43 C ATOM 255 CG ASP A 65 -7.669 -6.183 3.732 1.00 0.66 C ATOM 256 OD1 ASP A 65 -8.663 -6.896 3.498 1.00 1.23 O ATOM 257 OD2 ASP A 65 -7.149 -6.111 4.864 1.00 1.04 O ATOM 0 H ASP A 65 -5.011 -6.772 2.909 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.244 -7.053 1.256 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.269 -4.750 2.975 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.818 -4.741 2.155 1.00 0.43 H new ATOM 262 N TYR A 66 -5.426 -4.426 0.399 1.00 0.33 N ATOM 263 CA TYR A 66 -5.031 -3.606 -0.733 1.00 0.33 C ATOM 264 C TYR A 66 -3.565 -3.216 -0.642 1.00 0.30 C ATOM 265 O TYR A 66 -3.213 -2.288 0.075 1.00 0.28 O ATOM 266 CB TYR A 66 -5.893 -2.343 -0.821 1.00 0.36 C ATOM 267 CG TYR A 66 -7.250 -2.576 -1.438 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.432 -2.453 -2.808 1.00 0.61 C ATOM 269 CD2 TYR A 66 -8.345 -2.916 -0.656 1.00 0.49 C ATOM 270 CE1 TYR A 66 -8.668 -2.663 -3.383 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.586 -3.129 -1.224 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.742 -3.000 -2.588 1.00 0.74 C ATOM 273 OH TYR A 66 -10.974 -3.211 -3.165 1.00 0.92 O ATOM 0 H TYR A 66 -5.079 -4.099 1.301 1.00 0.33 H new ATOM 0 HA TYR A 66 -5.181 -4.201 -1.634 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -6.025 -1.933 0.180 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -5.362 -1.592 -1.406 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -6.593 -2.189 -3.434 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -8.225 -3.016 0.413 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -8.793 -2.564 -4.451 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -10.429 -3.395 -0.604 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.625 -3.442 -2.470 1.00 0.92 H new ATOM 283 N VAL A 67 -2.704 -3.937 -1.348 1.00 0.33 N ATOM 284 CA VAL A 67 -1.312 -3.535 -1.445 1.00 0.31 C ATOM 285 C VAL A 67 -1.131 -2.661 -2.680 1.00 0.33 C ATOM 286 O VAL A 67 -1.723 -2.920 -3.731 1.00 0.41 O ATOM 287 CB VAL A 67 -0.313 -4.729 -1.459 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.962 -5.985 -0.910 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.293 -4.978 -2.835 1.00 0.41 C ATOM 0 H VAL A 67 -2.942 -4.790 -1.854 1.00 0.33 H new ATOM 0 HA VAL A 67 -1.074 -2.971 -0.543 1.00 0.31 H new ATOM 0 HB VAL A 67 0.514 -4.453 -0.805 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.244 -6.805 -0.930 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.283 -5.810 0.117 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.826 -6.245 -1.521 1.00 0.36 H new ATOM 0 HG21 VAL A 67 0.981 -5.822 -2.782 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.501 -5.201 -3.547 1.00 0.41 H new ATOM 0 HG23 VAL A 67 0.833 -4.089 -3.161 1.00 0.41 H new ATOM 299 N PHE A 68 -0.345 -1.611 -2.538 1.00 0.28 N ATOM 300 CA PHE A 68 -0.095 -0.688 -3.631 1.00 0.30 C ATOM 301 C PHE A 68 1.123 -1.136 -4.422 1.00 0.27 C ATOM 302 O PHE A 68 2.034 -1.734 -3.867 1.00 0.24 O ATOM 303 CB PHE A 68 0.123 0.721 -3.071 1.00 0.30 C ATOM 304 CG PHE A 68 0.488 1.750 -4.107 1.00 0.35 C ATOM 305 CD1 PHE A 68 -0.295 1.942 -5.236 1.00 0.41 C ATOM 306 CD2 PHE A 68 1.628 2.516 -3.953 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.056 2.882 -6.187 1.00 0.46 C ATOM 308 CE2 PHE A 68 1.986 3.458 -4.901 1.00 0.44 C ATOM 309 CZ PHE A 68 1.198 3.641 -6.020 1.00 0.48 C ATOM 0 H PHE A 68 0.135 -1.374 -1.670 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.957 -0.676 -4.299 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.786 1.042 -2.562 1.00 0.30 H new ATOM 0 HB3 PHE A 68 0.912 0.683 -2.320 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -1.188 1.351 -5.373 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.248 2.377 -3.080 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.563 3.023 -7.061 1.00 0.46 H new ATOM 0 HE2 PHE A 68 2.880 4.049 -4.766 1.00 0.44 H new ATOM 0 HZ PHE A 68 1.474 4.375 -6.762 1.00 0.48 H new ATOM 319 N SER A 69 1.132 -0.856 -5.712 1.00 0.32 N ATOM 320 CA SER A 69 2.255 -1.215 -6.555 1.00 0.32 C ATOM 321 C SER A 69 3.063 0.034 -6.865 1.00 0.36 C ATOM 322 O SER A 69 2.567 0.969 -7.492 1.00 0.44 O ATOM 323 CB SER A 69 1.764 -1.891 -7.840 1.00 0.42 C ATOM 324 OG SER A 69 2.846 -2.377 -8.618 1.00 1.38 O ATOM 0 H SER A 69 0.372 -0.380 -6.199 1.00 0.32 H new ATOM 0 HA SER A 69 2.894 -1.927 -6.033 1.00 0.32 H new ATOM 0 HB2 SER A 69 1.097 -2.715 -7.587 1.00 0.42 H new ATOM 0 HB3 SER A 69 1.183 -1.180 -8.427 1.00 0.42 H new ATOM 0 HG SER A 69 2.500 -2.804 -9.429 1.00 1.38 H new ATOM 330 N ILE A 70 4.302 0.041 -6.409 1.00 0.34 N ATOM 331 CA ILE A 70 5.151 1.214 -6.486 1.00 0.43 C ATOM 332 C ILE A 70 6.238 1.042 -7.535 1.00 0.45 C ATOM 333 O ILE A 70 7.055 0.116 -7.454 1.00 0.43 O ATOM 334 CB ILE A 70 5.817 1.496 -5.122 1.00 0.48 C ATOM 335 CG1 ILE A 70 4.768 1.505 -4.007 1.00 0.52 C ATOM 336 CG2 ILE A 70 6.575 2.817 -5.162 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.298 1.978 -2.677 1.00 0.51 C ATOM 0 H ILE A 70 4.748 -0.767 -5.975 1.00 0.34 H new ATOM 0 HA ILE A 70 4.514 2.053 -6.766 1.00 0.43 H new ATOM 0 HB ILE A 70 6.531 0.700 -4.913 1.00 0.48 H new ATOM 0 HG12 ILE A 70 3.939 2.146 -4.306 1.00 0.52 H new ATOM 0 HG13 ILE A 70 4.366 0.498 -3.890 1.00 0.52 H new ATOM 0 HG21 ILE A 70 7.038 3.000 -4.192 1.00 0.64 H new ATOM 0 HG22 ILE A 70 7.347 2.770 -5.930 1.00 0.64 H new ATOM 0 HG23 ILE A 70 5.883 3.627 -5.392 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.497 1.957 -1.938 1.00 0.51 H new ATOM 0 HD12 ILE A 70 6.107 1.323 -2.354 1.00 0.51 H new ATOM 0 HD13 ILE A 70 5.673 2.997 -2.776 1.00 0.51 H new ATOM 445 N TYR A 79 7.853 -2.555 -5.815 1.00 0.36 N ATOM 446 CA TYR A 79 7.535 -2.294 -4.423 1.00 0.35 C ATOM 447 C TYR A 79 6.039 -2.439 -4.204 1.00 0.32 C ATOM 448 O TYR A 79 5.250 -1.820 -4.902 1.00 0.43 O ATOM 449 CB TYR A 79 8.000 -0.886 -4.040 1.00 0.43 C ATOM 450 CG TYR A 79 9.485 -0.673 -4.219 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.403 -1.472 -3.554 1.00 0.69 C ATOM 452 CD2 TYR A 79 9.967 0.317 -5.064 1.00 0.75 C ATOM 453 CE1 TYR A 79 11.763 -1.284 -3.717 1.00 0.80 C ATOM 454 CE2 TYR A 79 11.323 0.512 -5.233 1.00 0.89 C ATOM 455 CZ TYR A 79 12.216 -0.294 -4.560 1.00 0.83 C ATOM 456 OH TYR A 79 13.570 -0.103 -4.727 1.00 1.00 O ATOM 0 HA TYR A 79 8.053 -3.015 -3.791 1.00 0.35 H new ATOM 0 HB2 TYR A 79 7.461 -0.157 -4.645 1.00 0.43 H new ATOM 0 HB3 TYR A 79 7.736 -0.695 -3.000 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.050 -2.254 -2.898 1.00 0.69 H new ATOM 0 HD2 TYR A 79 9.270 0.945 -5.598 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.466 -1.910 -3.187 1.00 0.80 H new ATOM 0 HE2 TYR A 79 11.682 1.291 -5.889 1.00 0.89 H new ATOM 0 HH TYR A 79 13.721 0.634 -5.355 1.00 1.00 H new ATOM 466 N LYS A 80 5.636 -3.278 -3.265 1.00 0.23 N ATOM 467 CA LYS A 80 4.217 -3.446 -2.989 1.00 0.21 C ATOM 468 C LYS A 80 3.910 -3.038 -1.555 1.00 0.19 C ATOM 469 O LYS A 80 4.604 -3.449 -0.633 1.00 0.20 O ATOM 470 CB LYS A 80 3.767 -4.894 -3.227 1.00 0.25 C ATOM 471 CG LYS A 80 4.113 -5.434 -4.608 1.00 0.29 C ATOM 472 CD LYS A 80 3.584 -4.542 -5.725 1.00 0.30 C ATOM 473 CE LYS A 80 2.110 -4.783 -6.025 1.00 0.48 C ATOM 474 NZ LYS A 80 1.824 -6.202 -6.377 1.00 0.80 N ATOM 0 H LYS A 80 6.258 -3.845 -2.689 1.00 0.23 H new ATOM 0 HA LYS A 80 3.666 -2.803 -3.675 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.225 -5.534 -2.473 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.688 -4.956 -3.084 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.195 -5.525 -4.700 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.699 -6.436 -4.719 1.00 0.29 H new ATOM 0 HD2 LYS A 80 3.728 -3.497 -5.448 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.167 -4.716 -6.629 1.00 0.30 H new ATOM 0 HE2 LYS A 80 1.515 -4.500 -5.157 1.00 0.48 H new ATOM 0 HE3 LYS A 80 1.800 -4.138 -6.847 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 1.199 -6.234 -7.208 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 2.715 -6.692 -6.595 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 1.358 -6.671 -5.575 1.00 0.80 H new ATOM 488 N LEU A 81 2.865 -2.240 -1.377 1.00 0.20 N ATOM 489 CA LEU A 81 2.515 -1.701 -0.064 1.00 0.18 C ATOM 490 C LEU A 81 1.218 -2.316 0.458 1.00 0.19 C ATOM 491 O LEU A 81 0.138 -1.784 0.217 1.00 0.20 O ATOM 492 CB LEU A 81 2.331 -0.192 -0.170 1.00 0.19 C ATOM 493 CG LEU A 81 2.790 0.635 1.030 1.00 0.19 C ATOM 494 CD1 LEU A 81 1.944 1.877 1.145 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.725 -0.162 2.318 1.00 0.20 C ATOM 0 H LEU A 81 2.240 -1.949 -2.129 1.00 0.20 H new ATOM 0 HA LEU A 81 3.322 -1.943 0.628 1.00 0.18 H new ATOM 0 HB2 LEU A 81 2.870 0.157 -1.051 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.274 0.012 -0.341 1.00 0.19 H new ATOM 0 HG LEU A 81 3.831 0.915 0.868 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.274 2.464 2.002 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.045 2.472 0.237 1.00 0.23 H new ATOM 0 HD13 LEU A 81 0.900 1.595 1.279 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.059 0.460 3.148 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.699 -0.483 2.496 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.370 -1.037 2.238 1.00 0.20 H new ATOM 507 N PRO A 82 1.317 -3.430 1.186 1.00 0.22 N ATOM 508 CA PRO A 82 0.160 -4.136 1.752 1.00 0.23 C ATOM 509 C PRO A 82 -0.575 -3.334 2.821 1.00 0.20 C ATOM 510 O PRO A 82 -0.056 -3.112 3.914 1.00 0.19 O ATOM 511 CB PRO A 82 0.771 -5.385 2.373 1.00 0.28 C ATOM 512 CG PRO A 82 2.113 -5.510 1.758 1.00 0.31 C ATOM 513 CD PRO A 82 2.568 -4.108 1.505 1.00 0.27 C ATOM 0 HA PRO A 82 -0.589 -4.333 0.985 1.00 0.23 H new ATOM 0 HB2 PRO A 82 0.842 -5.291 3.457 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.161 -6.265 2.168 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.802 -6.033 2.422 1.00 0.31 H new ATOM 0 HG3 PRO A 82 2.068 -6.082 0.831 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.055 -3.674 2.379 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.281 -4.054 0.683 1.00 0.27 H new ATOM 521 N TYR A 83 -1.794 -2.928 2.500 1.00 0.22 N ATOM 522 CA TYR A 83 -2.608 -2.132 3.396 1.00 0.21 C ATOM 523 C TYR A 83 -3.903 -2.859 3.750 1.00 0.21 C ATOM 524 O TYR A 83 -4.611 -3.350 2.869 1.00 0.22 O ATOM 525 CB TYR A 83 -2.916 -0.785 2.724 1.00 0.27 C ATOM 526 CG TYR A 83 -3.971 0.051 3.414 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.786 0.505 4.709 1.00 0.50 C ATOM 528 CD2 TYR A 83 -5.144 0.406 2.758 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.737 1.286 5.335 1.00 0.73 C ATOM 530 CE2 TYR A 83 -6.102 1.184 3.377 1.00 0.82 C ATOM 531 CZ TYR A 83 -5.892 1.623 4.666 1.00 0.86 C ATOM 532 OH TYR A 83 -6.843 2.399 5.291 1.00 1.10 O ATOM 0 H TYR A 83 -2.244 -3.143 1.610 1.00 0.22 H new ATOM 0 HA TYR A 83 -2.060 -1.964 4.323 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.995 -0.205 2.669 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -3.237 -0.973 1.699 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -2.882 0.244 5.239 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.309 0.067 1.746 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.575 1.631 6.346 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -7.010 1.447 2.854 1.00 0.82 H new ATOM 0 HH TYR A 83 -7.554 1.824 5.643 1.00 1.10 H new ATOM 542 N ASN A 84 -4.187 -2.948 5.041 1.00 0.27 N ATOM 543 CA ASN A 84 -5.496 -3.386 5.506 1.00 0.31 C ATOM 544 C ASN A 84 -6.310 -2.135 5.755 1.00 0.32 C ATOM 545 O ASN A 84 -5.817 -1.205 6.379 1.00 0.39 O ATOM 546 CB ASN A 84 -5.401 -4.183 6.812 1.00 0.44 C ATOM 547 CG ASN A 84 -4.439 -5.347 6.740 1.00 1.14 C ATOM 548 OD1 ASN A 84 -3.278 -5.228 7.123 1.00 1.98 O ATOM 549 ND2 ASN A 84 -4.910 -6.473 6.234 1.00 2.00 N ATOM 0 H ASN A 84 -3.528 -2.723 5.786 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.949 -4.037 4.759 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -5.090 -3.514 7.615 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -6.391 -4.556 7.073 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -4.302 -7.288 6.149 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -5.882 -6.528 5.928 1.00 2.00 H new ATOM 556 N THR A 85 -7.550 -2.105 5.293 1.00 0.32 N ATOM 557 CA THR A 85 -8.305 -0.856 5.234 1.00 0.34 C ATOM 558 C THR A 85 -8.589 -0.255 6.610 1.00 0.35 C ATOM 559 O THR A 85 -9.000 0.902 6.713 1.00 0.40 O ATOM 560 CB THR A 85 -9.622 -1.046 4.466 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.383 -2.116 5.044 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.326 -1.363 3.014 1.00 0.41 C ATOM 0 H THR A 85 -8.056 -2.924 4.955 1.00 0.32 H new ATOM 0 HA THR A 85 -7.669 -0.149 4.701 1.00 0.34 H new ATOM 0 HB THR A 85 -10.201 -0.124 4.527 1.00 0.37 H new ATOM 0 HG1 THR A 85 -11.221 -2.227 4.548 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.263 -1.497 2.473 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.764 -0.541 2.569 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.738 -2.279 2.954 1.00 0.41 H new ATOM 570 N SER A 86 -8.357 -1.030 7.658 1.00 0.33 N ATOM 571 CA SER A 86 -8.573 -0.567 9.020 1.00 0.37 C ATOM 572 C SER A 86 -7.251 -0.212 9.718 1.00 0.31 C ATOM 573 O SER A 86 -7.207 -0.039 10.936 1.00 0.33 O ATOM 574 CB SER A 86 -9.339 -1.636 9.802 1.00 0.49 C ATOM 575 OG SER A 86 -8.966 -2.940 9.373 1.00 1.30 O ATOM 0 H SER A 86 -8.017 -1.989 7.590 1.00 0.33 H new ATOM 0 HA SER A 86 -9.165 0.348 8.986 1.00 0.37 H new ATOM 0 HB2 SER A 86 -9.138 -1.527 10.868 1.00 0.49 H new ATOM 0 HB3 SER A 86 -10.411 -1.496 9.664 1.00 0.49 H new ATOM 0 HG SER A 86 -9.466 -3.609 9.886 1.00 1.30 H new ATOM 581 N ASP A 87 -6.174 -0.119 8.945 1.00 0.29 N ATOM 582 CA ASP A 87 -4.860 0.222 9.495 1.00 0.28 C ATOM 583 C ASP A 87 -4.494 1.656 9.116 1.00 0.20 C ATOM 584 O ASP A 87 -5.025 2.198 8.149 1.00 0.22 O ATOM 585 CB ASP A 87 -3.793 -0.752 8.985 1.00 0.38 C ATOM 586 CG ASP A 87 -2.553 -0.759 9.862 1.00 0.93 C ATOM 587 OD1 ASP A 87 -2.528 -1.527 10.847 1.00 1.37 O ATOM 588 OD2 ASP A 87 -1.598 -0.009 9.573 1.00 1.55 O ATOM 0 H ASP A 87 -6.181 -0.274 7.937 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.904 0.142 10.581 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -4.212 -1.757 8.944 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -3.514 -0.481 7.967 1.00 0.38 H new ATOM 593 N ASP A 88 -3.621 2.283 9.898 1.00 0.19 N ATOM 594 CA ASP A 88 -3.253 3.681 9.665 1.00 0.14 C ATOM 595 C ASP A 88 -2.206 3.803 8.562 1.00 0.12 C ATOM 596 O ASP A 88 -1.311 2.965 8.467 1.00 0.15 O ATOM 597 CB ASP A 88 -2.699 4.334 10.932 1.00 0.18 C ATOM 598 CG ASP A 88 -3.691 4.352 12.074 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.485 5.313 12.157 1.00 0.41 O ATOM 600 OD2 ASP A 88 -3.671 3.414 12.901 1.00 0.39 O ATOM 0 H ASP A 88 -3.155 1.850 10.696 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.166 4.194 9.362 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -1.802 3.800 11.246 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.398 5.357 10.704 1.00 0.18 H new ATOM 605 N PRO A 89 -2.287 4.857 7.731 1.00 0.11 N ATOM 606 CA PRO A 89 -1.363 5.069 6.611 1.00 0.11 C ATOM 607 C PRO A 89 0.094 5.028 7.034 1.00 0.10 C ATOM 608 O PRO A 89 0.861 4.184 6.565 1.00 0.11 O ATOM 609 CB PRO A 89 -1.712 6.472 6.096 1.00 0.13 C ATOM 610 CG PRO A 89 -2.612 7.066 7.123 1.00 0.15 C ATOM 611 CD PRO A 89 -3.289 5.922 7.805 1.00 0.13 C ATOM 0 HA PRO A 89 -1.472 4.283 5.864 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.814 7.076 5.966 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.205 6.421 5.125 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -2.045 7.663 7.837 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.343 7.730 6.661 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.548 6.162 8.836 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.214 5.642 7.301 1.00 0.13 H new ATOM 619 N TRP A 90 0.458 5.932 7.934 1.00 0.12 N ATOM 620 CA TRP A 90 1.835 6.074 8.374 1.00 0.14 C ATOM 621 C TRP A 90 2.361 4.782 8.983 1.00 0.13 C ATOM 622 O TRP A 90 3.554 4.521 8.944 1.00 0.14 O ATOM 623 CB TRP A 90 1.965 7.234 9.368 1.00 0.19 C ATOM 624 CG TRP A 90 0.944 7.211 10.468 1.00 0.95 C ATOM 625 CD1 TRP A 90 1.019 6.526 11.646 1.00 1.84 C ATOM 626 CD2 TRP A 90 -0.303 7.916 10.493 1.00 1.69 C ATOM 627 NE1 TRP A 90 -0.113 6.747 12.392 1.00 2.31 N ATOM 628 CE2 TRP A 90 -0.935 7.601 11.710 1.00 2.19 C ATOM 629 CE3 TRP A 90 -0.947 8.782 9.604 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -2.180 8.118 12.056 1.00 2.98 C ATOM 631 CZ3 TRP A 90 -2.180 9.296 9.951 1.00 3.51 C ATOM 632 CH2 TRP A 90 -2.786 8.964 11.167 1.00 3.56 C ATOM 0 H TRP A 90 -0.191 6.583 8.376 1.00 0.12 H new ATOM 0 HA TRP A 90 2.443 6.297 7.498 1.00 0.14 H new ATOM 0 HB2 TRP A 90 2.961 7.211 9.810 1.00 0.19 H new ATOM 0 HB3 TRP A 90 1.879 8.176 8.826 1.00 0.19 H new ATOM 0 HD1 TRP A 90 1.847 5.902 11.947 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -0.309 6.340 13.307 1.00 2.31 H new ATOM 0 HE3 TRP A 90 -0.488 9.044 8.662 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -2.651 7.861 12.993 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 -2.686 9.966 9.272 1.00 3.51 H new ATOM 0 HH2 TRP A 90 -3.751 9.384 11.409 1.00 3.56 H new ATOM 643 N LEU A 91 1.466 3.969 9.529 1.00 0.13 N ATOM 644 CA LEU A 91 1.858 2.692 10.107 1.00 0.15 C ATOM 645 C LEU A 91 2.082 1.656 9.013 1.00 0.15 C ATOM 646 O LEU A 91 3.161 1.075 8.916 1.00 0.18 O ATOM 647 CB LEU A 91 0.795 2.193 11.084 1.00 0.17 C ATOM 648 CG LEU A 91 0.557 3.083 12.301 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.464 2.448 13.227 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.861 3.330 13.039 1.00 0.33 C ATOM 0 H LEU A 91 0.468 4.171 9.583 1.00 0.13 H new ATOM 0 HA LEU A 91 2.792 2.840 10.650 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.146 2.083 10.546 1.00 0.17 H new ATOM 0 HB3 LEU A 91 1.082 1.200 11.431 1.00 0.17 H new ATOM 0 HG LEU A 91 0.166 4.042 11.960 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.624 3.094 14.090 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.406 2.315 12.694 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.097 1.478 13.562 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.675 3.966 13.904 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.277 2.379 13.371 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.569 3.823 12.372 1.00 0.33 H new ATOM 662 N THR A 92 1.063 1.449 8.180 1.00 0.14 N ATOM 663 CA THR A 92 1.141 0.502 7.071 1.00 0.16 C ATOM 664 C THR A 92 2.339 0.800 6.171 1.00 0.14 C ATOM 665 O THR A 92 3.086 -0.104 5.786 1.00 0.15 O ATOM 666 CB THR A 92 -0.157 0.532 6.235 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.237 -0.043 6.980 1.00 0.25 O ATOM 668 CG2 THR A 92 0.008 -0.220 4.926 1.00 0.20 C ATOM 0 H THR A 92 0.166 1.930 8.255 1.00 0.14 H new ATOM 0 HA THR A 92 1.268 -0.493 7.499 1.00 0.16 H new ATOM 0 HB THR A 92 -0.379 1.575 6.008 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.078 0.086 7.938 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.924 -0.179 4.363 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.806 0.238 4.341 1.00 0.20 H new ATOM 0 HG23 THR A 92 0.261 -1.260 5.133 1.00 0.20 H new ATOM 676 N ALA A 93 2.533 2.071 5.864 1.00 0.12 N ATOM 677 CA ALA A 93 3.611 2.492 4.999 1.00 0.12 C ATOM 678 C ALA A 93 4.952 2.278 5.680 1.00 0.11 C ATOM 679 O ALA A 93 5.925 1.863 5.052 1.00 0.11 O ATOM 680 CB ALA A 93 3.418 3.949 4.642 1.00 0.12 C ATOM 0 H ALA A 93 1.949 2.833 6.207 1.00 0.12 H new ATOM 0 HA ALA A 93 3.601 1.895 4.087 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.228 4.274 3.989 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.465 4.075 4.128 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.422 4.550 5.551 1.00 0.12 H new ATOM 686 N TYR A 94 4.988 2.549 6.977 1.00 0.11 N ATOM 687 CA TYR A 94 6.192 2.372 7.765 1.00 0.12 C ATOM 688 C TYR A 94 6.553 0.891 7.807 1.00 0.15 C ATOM 689 O TYR A 94 7.723 0.522 7.727 1.00 0.15 O ATOM 690 CB TYR A 94 5.959 2.902 9.176 1.00 0.15 C ATOM 691 CG TYR A 94 7.225 3.248 9.922 1.00 0.19 C ATOM 692 CD1 TYR A 94 8.017 2.254 10.469 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.624 4.569 10.077 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.177 2.562 11.155 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.781 4.889 10.760 1.00 0.26 C ATOM 696 CZ TYR A 94 9.555 3.882 11.296 1.00 0.30 C ATOM 697 OH TYR A 94 10.713 4.197 11.972 1.00 0.36 O ATOM 0 H TYR A 94 4.188 2.895 7.506 1.00 0.11 H new ATOM 0 HA TYR A 94 7.016 2.925 7.314 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.329 3.790 9.120 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.407 2.155 9.746 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.724 1.220 10.358 1.00 0.23 H new ATOM 0 HD2 TYR A 94 7.020 5.359 9.657 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.784 1.775 11.578 1.00 0.28 H new ATOM 0 HE2 TYR A 94 9.077 5.921 10.873 1.00 0.26 H new ATOM 0 HH TYR A 94 10.833 5.170 11.979 1.00 0.36 H new ATOM 707 N ASN A 95 5.520 0.052 7.915 1.00 0.17 N ATOM 708 CA ASN A 95 5.684 -1.402 7.913 1.00 0.21 C ATOM 709 C ASN A 95 6.428 -1.863 6.672 1.00 0.20 C ATOM 710 O ASN A 95 7.433 -2.558 6.766 1.00 0.22 O ATOM 711 CB ASN A 95 4.324 -2.108 7.969 1.00 0.27 C ATOM 712 CG ASN A 95 3.603 -1.908 9.283 1.00 1.06 C ATOM 713 OD1 ASN A 95 4.226 -1.766 10.334 1.00 1.64 O ATOM 714 ND2 ASN A 95 2.280 -1.906 9.230 1.00 1.91 N ATOM 0 H ASN A 95 4.552 0.360 8.006 1.00 0.17 H new ATOM 0 HA ASN A 95 6.263 -1.663 8.799 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.697 -1.739 7.158 1.00 0.27 H new ATOM 0 HB3 ASN A 95 4.469 -3.175 7.800 1.00 0.27 H new ATOM 0 HD21 ASN A 95 1.736 -1.783 10.084 1.00 1.91 H new ATOM 0 HD22 ASN A 95 1.805 -2.027 8.335 1.00 1.91 H new ATOM 721 N PHE A 96 5.939 -1.461 5.508 1.00 0.18 N ATOM 722 CA PHE A 96 6.584 -1.807 4.251 1.00 0.18 C ATOM 723 C PHE A 96 7.962 -1.169 4.157 1.00 0.15 C ATOM 724 O PHE A 96 8.915 -1.800 3.696 1.00 0.17 O ATOM 725 CB PHE A 96 5.709 -1.378 3.071 1.00 0.18 C ATOM 726 CG PHE A 96 6.406 -1.446 1.744 1.00 0.20 C ATOM 727 CD1 PHE A 96 6.857 -2.657 1.247 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.618 -0.297 0.998 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.503 -2.724 0.028 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.262 -0.358 -0.220 1.00 0.25 C ATOM 731 CZ PHE A 96 7.706 -1.574 -0.705 1.00 0.29 C ATOM 0 H PHE A 96 5.097 -0.894 5.408 1.00 0.18 H new ATOM 0 HA PHE A 96 6.710 -2.889 4.215 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.823 -2.012 3.038 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.365 -0.357 3.238 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.702 -3.560 1.819 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.275 0.656 1.374 1.00 0.20 H new ATOM 0 HE1 PHE A 96 7.848 -3.675 -0.350 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.419 0.543 -0.794 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.212 -1.623 -1.658 1.00 0.29 H new ATOM 741 N LEU A 97 8.070 0.069 4.616 1.00 0.12 N ATOM 742 CA LEU A 97 9.329 0.795 4.556 1.00 0.12 C ATOM 743 C LEU A 97 10.422 0.067 5.338 1.00 0.14 C ATOM 744 O LEU A 97 11.520 -0.138 4.831 1.00 0.20 O ATOM 745 CB LEU A 97 9.146 2.217 5.083 1.00 0.10 C ATOM 746 CG LEU A 97 9.679 3.310 4.163 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.914 3.290 2.853 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.561 4.671 4.822 1.00 0.10 C ATOM 0 H LEU A 97 7.300 0.592 5.034 1.00 0.12 H new ATOM 0 HA LEU A 97 9.643 0.847 3.513 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.084 2.392 5.256 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.644 2.299 6.049 1.00 0.10 H new ATOM 0 HG LEU A 97 10.734 3.120 3.966 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.296 4.072 2.197 1.00 0.13 H new ATOM 0 HD12 LEU A 97 9.040 2.320 2.373 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.856 3.464 3.047 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.947 5.436 4.148 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.514 4.878 5.045 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.137 4.678 5.747 1.00 0.10 H new ATOM 760 N GLN A 98 10.112 -0.349 6.559 1.00 0.19 N ATOM 761 CA GLN A 98 11.078 -1.087 7.369 1.00 0.26 C ATOM 762 C GLN A 98 11.224 -2.524 6.867 1.00 0.27 C ATOM 763 O GLN A 98 12.261 -3.157 7.063 1.00 0.33 O ATOM 764 CB GLN A 98 10.686 -1.076 8.851 1.00 0.34 C ATOM 765 CG GLN A 98 9.313 -1.654 9.126 1.00 1.08 C ATOM 766 CD GLN A 98 8.954 -1.661 10.599 1.00 1.95 C ATOM 767 OE1 GLN A 98 9.816 -1.810 11.464 1.00 2.43 O ATOM 768 NE2 GLN A 98 7.674 -1.489 10.892 1.00 2.80 N ATOM 0 H GLN A 98 9.210 -0.191 7.008 1.00 0.19 H new ATOM 0 HA GLN A 98 12.041 -0.586 7.271 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.427 -1.640 9.417 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.718 -0.050 9.218 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.567 -1.078 8.579 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.271 -2.674 8.743 1.00 1.08 H new ATOM 0 HE21 GLN A 98 6.991 -1.369 10.144 1.00 2.80 H new ATOM 0 HE22 GLN A 98 7.371 -1.476 11.866 1.00 2.80 H new ATOM 777 N LYS A 99 10.183 -3.026 6.212 1.00 0.27 N ATOM 778 CA LYS A 99 10.174 -4.399 5.720 1.00 0.31 C ATOM 779 C LYS A 99 11.086 -4.560 4.513 1.00 0.30 C ATOM 780 O LYS A 99 11.833 -5.532 4.416 1.00 0.35 O ATOM 781 CB LYS A 99 8.738 -4.816 5.364 1.00 0.34 C ATOM 782 CG LYS A 99 8.599 -6.244 4.844 1.00 0.42 C ATOM 783 CD LYS A 99 8.657 -6.306 3.324 1.00 0.47 C ATOM 784 CE LYS A 99 9.574 -7.426 2.849 1.00 0.79 C ATOM 785 NZ LYS A 99 9.698 -7.472 1.366 1.00 1.30 N ATOM 0 H LYS A 99 9.332 -2.501 6.009 1.00 0.27 H new ATOM 0 HA LYS A 99 10.552 -5.048 6.510 1.00 0.31 H new ATOM 0 HB2 LYS A 99 8.112 -4.703 6.249 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.351 -4.130 4.610 1.00 0.34 H new ATOM 0 HG2 LYS A 99 9.394 -6.861 5.263 1.00 0.42 H new ATOM 0 HG3 LYS A 99 7.654 -6.665 5.188 1.00 0.42 H new ATOM 0 HD2 LYS A 99 7.654 -6.461 2.926 1.00 0.47 H new ATOM 0 HD3 LYS A 99 9.011 -5.352 2.933 1.00 0.47 H new ATOM 0 HE2 LYS A 99 10.562 -7.293 3.289 1.00 0.79 H new ATOM 0 HE3 LYS A 99 9.191 -8.381 3.208 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 10.144 -8.368 1.083 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 8.753 -7.404 0.936 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 10.284 -6.676 1.042 1.00 1.30 H new ATOM 799 N ASN A 100 11.028 -3.610 3.595 1.00 0.26 N ATOM 800 CA ASN A 100 11.808 -3.709 2.371 1.00 0.29 C ATOM 801 C ASN A 100 13.070 -2.864 2.466 1.00 0.28 C ATOM 802 O ASN A 100 13.838 -2.773 1.510 1.00 0.36 O ATOM 803 CB ASN A 100 10.981 -3.277 1.157 1.00 0.33 C ATOM 804 CG ASN A 100 11.097 -4.260 0.008 1.00 0.52 C ATOM 805 OD1 ASN A 100 11.212 -5.466 0.220 1.00 1.13 O ATOM 806 ND2 ASN A 100 11.073 -3.756 -1.215 1.00 1.10 N ATOM 0 H ASN A 100 10.456 -2.769 3.671 1.00 0.26 H new ATOM 0 HA ASN A 100 12.093 -4.753 2.243 1.00 0.29 H new ATOM 0 HB2 ASN A 100 9.935 -3.181 1.447 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.311 -2.292 0.826 1.00 0.33 H new ATOM 0 HD21 ASN A 100 11.151 -4.374 -2.023 1.00 1.10 H new ATOM 0 HD22 ASN A 100 10.976 -2.750 -1.350 1.00 1.10 H new ATOM 813 N ASP A 101 13.262 -2.252 3.637 1.00 0.25 N ATOM 814 CA ASP A 101 14.435 -1.412 3.918 1.00 0.27 C ATOM 815 C ASP A 101 14.465 -0.169 3.027 1.00 0.24 C ATOM 816 O ASP A 101 15.478 0.125 2.389 1.00 0.28 O ATOM 817 CB ASP A 101 15.747 -2.197 3.752 1.00 0.38 C ATOM 818 CG ASP A 101 15.942 -3.263 4.812 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.053 -2.912 6.005 1.00 1.17 O ATOM 820 OD2 ASP A 101 15.993 -4.459 4.456 1.00 2.01 O ATOM 0 H ASP A 101 12.611 -2.323 4.419 1.00 0.25 H new ATOM 0 HA ASP A 101 14.347 -1.095 4.957 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.761 -2.665 2.768 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.586 -1.502 3.786 1.00 0.38 H new ATOM 825 N LEU A 102 13.368 0.582 3.010 1.00 0.20 N ATOM 826 CA LEU A 102 13.288 1.784 2.186 1.00 0.20 C ATOM 827 C LEU A 102 13.587 3.011 3.029 1.00 0.19 C ATOM 828 O LEU A 102 13.659 2.937 4.258 1.00 0.22 O ATOM 829 CB LEU A 102 11.897 1.959 1.555 1.00 0.19 C ATOM 830 CG LEU A 102 11.404 0.850 0.619 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.537 -0.026 0.121 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.350 0.029 1.322 1.00 0.23 C ATOM 0 H LEU A 102 12.528 0.382 3.553 1.00 0.20 H new ATOM 0 HA LEU A 102 14.022 1.673 1.388 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.172 2.066 2.362 1.00 0.19 H new ATOM 0 HB3 LEU A 102 11.895 2.896 0.998 1.00 0.19 H new ATOM 0 HG LEU A 102 10.967 1.319 -0.263 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.138 -0.797 -0.538 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.255 0.584 -0.427 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.034 -0.496 0.970 1.00 0.26 H new ATOM 0 HD21 LEU A 102 9.999 -0.760 0.656 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.776 -0.417 2.221 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.513 0.670 1.597 1.00 0.23 H new ATOM 844 N ASN A 103 13.752 4.138 2.359 1.00 0.20 N ATOM 845 CA ASN A 103 14.071 5.394 3.015 1.00 0.21 C ATOM 846 C ASN A 103 12.812 6.013 3.619 1.00 0.18 C ATOM 847 O ASN A 103 11.748 5.998 3.000 1.00 0.16 O ATOM 848 CB ASN A 103 14.678 6.357 1.998 1.00 0.26 C ATOM 849 CG ASN A 103 15.394 7.520 2.650 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.788 8.553 2.934 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.689 7.366 2.889 1.00 0.88 N ATOM 0 H ASN A 103 13.669 4.208 1.345 1.00 0.20 H new ATOM 0 HA ASN A 103 14.787 5.204 3.815 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.378 5.814 1.363 1.00 0.26 H new ATOM 0 HB3 ASN A 103 13.889 6.739 1.349 1.00 0.26 H new ATOM 0 HD21 ASN A 103 17.221 8.120 3.324 1.00 0.88 H new ATOM 0 HD22 ASN A 103 17.154 6.493 2.638 1.00 0.88 H new ATOM 858 N PRO A 104 12.930 6.574 4.837 1.00 0.21 N ATOM 859 CA PRO A 104 11.803 7.179 5.570 1.00 0.21 C ATOM 860 C PRO A 104 11.134 8.312 4.797 1.00 0.22 C ATOM 861 O PRO A 104 10.020 8.720 5.119 1.00 0.23 O ATOM 862 CB PRO A 104 12.446 7.713 6.851 1.00 0.28 C ATOM 863 CG PRO A 104 13.700 6.923 7.007 1.00 0.32 C ATOM 864 CD PRO A 104 14.181 6.656 5.611 1.00 0.28 C ATOM 0 HA PRO A 104 11.009 6.454 5.747 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.658 8.779 6.772 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.787 7.581 7.709 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.444 7.477 7.579 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.514 5.992 7.543 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.828 7.454 5.248 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.753 5.730 5.552 1.00 0.28 H new ATOM 872 N MET A 105 11.820 8.815 3.775 1.00 0.24 N ATOM 873 CA MET A 105 11.264 9.846 2.909 1.00 0.29 C ATOM 874 C MET A 105 10.053 9.316 2.141 1.00 0.26 C ATOM 875 O MET A 105 9.159 10.076 1.765 1.00 0.34 O ATOM 876 CB MET A 105 12.325 10.331 1.918 1.00 0.35 C ATOM 877 CG MET A 105 11.838 11.444 1.001 1.00 0.44 C ATOM 878 SD MET A 105 13.039 11.905 -0.263 1.00 0.92 S ATOM 879 CE MET A 105 14.379 12.539 0.742 1.00 2.08 C ATOM 0 H MET A 105 12.765 8.523 3.527 1.00 0.24 H new ATOM 0 HA MET A 105 10.945 10.679 3.536 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.195 10.683 2.473 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.654 9.489 1.310 1.00 0.35 H new ATOM 0 HG2 MET A 105 10.914 11.128 0.516 1.00 0.44 H new ATOM 0 HG3 MET A 105 11.598 12.321 1.602 1.00 0.44 H new ATOM 0 HE1 MET A 105 15.089 13.070 0.108 1.00 2.08 H new ATOM 0 HE2 MET A 105 13.980 13.223 1.491 1.00 2.08 H new ATOM 0 HE3 MET A 105 14.884 11.711 1.239 1.00 2.08 H new ATOM 889 N PHE A 106 10.010 8.004 1.944 1.00 0.20 N ATOM 890 CA PHE A 106 8.973 7.388 1.127 1.00 0.19 C ATOM 891 C PHE A 106 7.674 7.265 1.906 1.00 0.16 C ATOM 892 O PHE A 106 6.597 7.196 1.320 1.00 0.17 O ATOM 893 CB PHE A 106 9.422 6.005 0.651 1.00 0.19 C ATOM 894 CG PHE A 106 10.531 6.035 -0.366 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.314 6.577 -1.625 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.788 5.524 -0.070 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.326 6.611 -2.565 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.801 5.556 -1.009 1.00 0.31 C ATOM 899 CZ PHE A 106 12.569 6.099 -2.257 1.00 0.36 C ATOM 0 H PHE A 106 10.682 7.346 2.339 1.00 0.20 H new ATOM 0 HA PHE A 106 8.802 8.027 0.261 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.750 5.425 1.513 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.565 5.484 0.223 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.342 6.977 -1.873 1.00 0.31 H new ATOM 0 HD2 PHE A 106 11.976 5.097 0.904 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.144 7.038 -3.540 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.775 5.156 -0.767 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.360 6.123 -2.992 1.00 0.36 H new ATOM 909 N LEU A 107 7.799 7.285 3.230 1.00 0.14 N ATOM 910 CA LEU A 107 6.688 7.022 4.149 1.00 0.12 C ATOM 911 C LEU A 107 5.466 7.891 3.859 1.00 0.13 C ATOM 912 O LEU A 107 4.343 7.394 3.847 1.00 0.14 O ATOM 913 CB LEU A 107 7.179 7.225 5.589 1.00 0.13 C ATOM 914 CG LEU A 107 6.130 7.118 6.696 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.384 5.809 6.590 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.797 7.213 8.054 1.00 0.15 C ATOM 0 H LEU A 107 8.680 7.486 3.702 1.00 0.14 H new ATOM 0 HA LEU A 107 6.363 5.991 4.007 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.960 6.491 5.789 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.643 8.209 5.654 1.00 0.13 H new ATOM 0 HG LEU A 107 5.423 7.939 6.582 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.641 5.748 7.385 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.886 5.752 5.622 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.086 4.981 6.686 1.00 0.12 H new ATOM 0 HD21 LEU A 107 6.042 7.136 8.836 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.517 6.402 8.163 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.312 8.170 8.140 1.00 0.15 H new ATOM 928 N ASP A 108 5.677 9.174 3.608 1.00 0.17 N ATOM 929 CA ASP A 108 4.559 10.078 3.341 1.00 0.19 C ATOM 930 C ASP A 108 3.863 9.727 2.027 1.00 0.17 C ATOM 931 O ASP A 108 2.635 9.696 1.957 1.00 0.18 O ATOM 932 CB ASP A 108 5.033 11.531 3.310 1.00 0.28 C ATOM 933 CG ASP A 108 3.944 12.484 2.853 1.00 0.94 C ATOM 934 OD1 ASP A 108 2.981 12.712 3.616 1.00 0.96 O ATOM 935 OD2 ASP A 108 4.057 13.019 1.732 1.00 1.63 O ATOM 0 H ASP A 108 6.598 9.612 3.583 1.00 0.17 H new ATOM 0 HA ASP A 108 3.840 9.959 4.151 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.372 11.821 4.304 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.891 11.617 2.643 1.00 0.28 H new ATOM 940 N GLN A 109 4.653 9.432 1.001 1.00 0.20 N ATOM 941 CA GLN A 109 4.126 9.109 -0.318 1.00 0.20 C ATOM 942 C GLN A 109 3.220 7.878 -0.257 1.00 0.17 C ATOM 943 O GLN A 109 2.070 7.912 -0.704 1.00 0.19 O ATOM 944 CB GLN A 109 5.293 8.874 -1.285 1.00 0.26 C ATOM 945 CG GLN A 109 4.908 8.110 -2.534 1.00 0.43 C ATOM 946 CD GLN A 109 6.082 7.880 -3.465 1.00 0.47 C ATOM 947 OE1 GLN A 109 7.024 8.671 -3.504 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.038 6.794 -4.221 1.00 0.53 N ATOM 0 H GLN A 109 5.671 9.410 1.060 1.00 0.20 H new ATOM 0 HA GLN A 109 3.524 9.945 -0.675 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.712 9.838 -1.575 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.080 8.328 -0.764 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.482 7.148 -2.249 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.130 8.659 -3.065 1.00 0.43 H new ATOM 0 HE21 GLN A 109 5.240 6.162 -4.160 1.00 0.53 H new ATOM 0 HE22 GLN A 109 6.803 6.589 -4.864 1.00 0.53 H new ATOM 957 N VAL A 110 3.741 6.803 0.320 1.00 0.14 N ATOM 958 CA VAL A 110 2.999 5.558 0.428 1.00 0.14 C ATOM 959 C VAL A 110 1.774 5.715 1.325 1.00 0.13 C ATOM 960 O VAL A 110 0.688 5.240 0.991 1.00 0.15 O ATOM 961 CB VAL A 110 3.897 4.414 0.961 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.678 3.782 -0.161 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.873 4.919 1.996 1.00 0.14 C ATOM 0 H VAL A 110 4.678 6.770 0.721 1.00 0.14 H new ATOM 0 HA VAL A 110 2.662 5.299 -0.576 1.00 0.14 H new ATOM 0 HB VAL A 110 3.236 3.676 1.416 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.302 2.981 0.236 1.00 0.16 H new ATOM 0 HG12 VAL A 110 3.988 3.373 -0.899 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.310 4.534 -0.633 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.488 4.092 2.350 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.512 5.682 1.552 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.325 5.348 2.835 1.00 0.14 H new ATOM 973 N ALA A 111 1.946 6.405 2.443 1.00 0.11 N ATOM 974 CA ALA A 111 0.860 6.598 3.398 1.00 0.10 C ATOM 975 C ALA A 111 -0.267 7.435 2.801 1.00 0.10 C ATOM 976 O ALA A 111 -1.443 7.154 3.023 1.00 0.10 O ATOM 977 CB ALA A 111 1.380 7.238 4.673 1.00 0.10 C ATOM 0 H ALA A 111 2.827 6.842 2.713 1.00 0.11 H new ATOM 0 HA ALA A 111 0.452 5.616 3.640 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.556 7.374 5.374 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.135 6.593 5.122 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.822 8.207 4.440 1.00 0.10 H new ATOM 983 N LYS A 112 0.088 8.458 2.040 1.00 0.13 N ATOM 984 CA LYS A 112 -0.909 9.314 1.416 1.00 0.16 C ATOM 985 C LYS A 112 -1.716 8.554 0.374 1.00 0.17 C ATOM 986 O LYS A 112 -2.918 8.783 0.229 1.00 0.20 O ATOM 987 CB LYS A 112 -0.260 10.546 0.793 1.00 0.20 C ATOM 988 CG LYS A 112 0.095 11.611 1.814 1.00 0.32 C ATOM 989 CD LYS A 112 -1.139 12.106 2.547 1.00 0.56 C ATOM 990 CE LYS A 112 -0.836 13.333 3.391 1.00 0.97 C ATOM 991 NZ LYS A 112 0.282 13.103 4.344 1.00 1.37 N ATOM 0 H LYS A 112 1.055 8.715 1.840 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.592 9.644 2.198 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.643 10.245 0.262 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.938 10.972 0.053 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.809 11.206 2.531 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.584 12.448 1.315 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.920 12.345 1.825 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -1.526 11.312 3.185 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -0.586 14.168 2.737 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -1.730 13.619 3.946 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 0.363 13.916 4.987 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 0.096 12.242 4.896 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 1.171 12.990 3.816 1.00 1.37 H new ATOM 1005 N PHE A 113 -1.068 7.645 -0.341 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.782 6.824 -1.305 1.00 0.21 C ATOM 1007 C PHE A 113 -2.722 5.871 -0.571 1.00 0.20 C ATOM 1008 O PHE A 113 -3.872 5.680 -0.977 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.815 6.047 -2.202 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.456 5.630 -3.493 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.301 4.534 -3.539 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.228 6.347 -4.655 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.908 4.160 -4.721 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.830 5.978 -5.843 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.672 4.883 -5.875 1.00 0.47 C ATOM 0 H PHE A 113 -0.067 7.460 -0.274 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.368 7.479 -1.950 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.058 6.664 -2.414 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.460 5.163 -1.672 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.487 3.965 -2.640 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.572 7.205 -4.633 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.566 3.304 -4.744 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.643 6.544 -6.744 1.00 0.45 H new ATOM 0 HZ PHE A 113 -3.145 4.592 -6.801 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.222 5.293 0.525 1.00 0.18 N ATOM 1026 CA ILE A 114 -3.035 4.484 1.422 1.00 0.18 C ATOM 1027 C ILE A 114 -4.327 5.205 1.777 1.00 0.17 C ATOM 1028 O ILE A 114 -5.424 4.657 1.647 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.269 4.204 2.720 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.213 3.128 2.496 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.224 3.797 3.827 1.00 0.18 C ATOM 1032 CD1 ILE A 114 -0.075 3.206 3.477 1.00 0.17 C ATOM 0 H ILE A 114 -1.246 5.375 0.810 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.266 3.550 0.910 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.764 5.120 3.026 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.681 2.147 2.569 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.819 3.219 1.484 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.661 3.603 4.740 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.938 4.601 4.005 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.760 2.895 3.532 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.643 2.414 3.265 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.417 4.175 3.388 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.459 3.086 4.490 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.167 6.442 2.228 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.284 7.262 2.643 1.00 0.17 C ATOM 1046 C ILE A 115 -6.291 7.442 1.525 1.00 0.21 C ATOM 1047 O ILE A 115 -7.474 7.215 1.725 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.802 8.634 3.139 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.084 8.464 4.471 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.978 9.591 3.274 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.202 9.632 4.846 1.00 0.22 C ATOM 0 H ILE A 115 -3.259 6.899 2.314 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.777 6.742 3.464 1.00 0.17 H new ATOM 0 HB ILE A 115 -4.107 9.059 2.415 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.826 8.315 5.256 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.476 7.560 4.432 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.621 10.559 3.626 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.461 9.713 2.304 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.696 9.187 3.988 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.726 9.435 5.807 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.436 9.769 4.083 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.807 10.536 4.920 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.819 7.819 0.344 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.724 8.145 -0.754 1.00 0.31 C ATOM 1065 C ASP A 116 -7.556 6.939 -1.176 1.00 0.32 C ATOM 1066 O ASP A 116 -8.670 7.098 -1.674 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.974 8.699 -1.962 1.00 0.43 C ATOM 1068 CG ASP A 116 -6.933 9.277 -2.984 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -7.496 10.360 -2.719 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -7.139 8.661 -4.049 1.00 1.21 O ATOM 0 H ASP A 116 -4.827 7.906 0.121 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.395 8.918 -0.379 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -5.276 9.470 -1.637 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -5.383 7.907 -2.421 1.00 0.43 H new ATOM 1075 N ASN A 117 -7.021 5.741 -0.969 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.764 4.515 -1.253 1.00 0.37 C ATOM 1077 C ASN A 117 -9.086 4.490 -0.481 1.00 0.42 C ATOM 1078 O ASN A 117 -10.120 4.084 -1.012 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.925 3.277 -0.904 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.690 1.974 -1.089 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -7.706 1.398 -2.176 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -8.322 1.495 -0.025 1.00 0.49 N ATOM 0 H ASN A 117 -6.079 5.591 -0.607 1.00 0.29 H new ATOM 0 HA ASN A 117 -7.985 4.496 -2.320 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -6.032 3.261 -1.529 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.588 3.352 0.130 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -8.844 0.621 -0.092 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -8.286 2.001 0.860 1.00 0.49 H new ATOM 1089 N THR A 118 -9.051 4.936 0.769 1.00 0.36 N ATOM 1090 CA THR A 118 -10.243 4.974 1.606 1.00 0.45 C ATOM 1091 C THR A 118 -10.827 6.386 1.679 1.00 0.48 C ATOM 1092 O THR A 118 -11.963 6.580 2.118 1.00 0.87 O ATOM 1093 CB THR A 118 -9.920 4.471 3.024 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.673 5.025 3.452 1.00 0.51 O ATOM 1095 CG2 THR A 118 -9.847 2.949 3.061 1.00 0.66 C ATOM 0 H THR A 118 -8.206 5.278 1.226 1.00 0.36 H new ATOM 0 HA THR A 118 -10.986 4.318 1.152 1.00 0.45 H new ATOM 0 HB THR A 118 -10.717 4.790 3.695 1.00 0.52 H new ATOM 0 HG1 THR A 118 -8.467 4.707 4.356 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.617 2.620 4.075 1.00 0.66 H new ATOM 0 HG22 THR A 118 -10.805 2.531 2.752 1.00 0.66 H new ATOM 0 HG23 THR A 118 -9.066 2.606 2.383 1.00 0.66 H new ATOM 1103 N LYS A 119 -10.035 7.363 1.261 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.460 8.755 1.234 1.00 0.37 C ATOM 1105 C LYS A 119 -11.297 9.040 -0.014 1.00 0.55 C ATOM 1106 O LYS A 119 -12.526 9.014 0.038 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.239 9.678 1.283 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.579 11.143 1.101 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.388 12.028 1.403 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.262 11.834 0.398 1.00 0.97 C ATOM 1111 NZ LYS A 119 -6.189 12.849 0.572 1.00 1.55 N ATOM 0 H LYS A 119 -9.081 7.213 0.932 1.00 0.36 H new ATOM 0 HA LYS A 119 -11.080 8.946 2.110 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.733 9.547 2.240 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.535 9.378 0.507 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -9.913 11.316 0.078 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -10.408 11.410 1.756 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -8.702 13.072 1.398 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -8.020 11.810 2.406 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -6.840 10.835 0.512 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -7.662 11.897 -0.614 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -5.439 12.685 -0.130 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -6.586 13.801 0.438 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -5.790 12.772 1.529 1.00 1.55 H new