USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 434 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 110:sc= -0.177 USER MOD Set 1.2: A 118 THR OG1 : rot 180:sc= 0.0138 USER MOD Set 2.1: A 99 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 100 ASN : amide:sc= -0.38 X(o=-0.38,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (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+ -161:sc= -0.131 (180deg=-0.635) USER MOD Single : A 84 ASN : amide:sc= 0.381 K(o=0.38,f=-5.6!) USER MOD Single : A 85 THR OG1 : rot -75:sc= 0.264 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 92 THR OG1 : rot 1:sc= 1.2 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= -0.131 K(o=-0.13,f=-1.2!) USER MOD Single : A 98 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 103 ASN : amide:sc= -0.339 K(o=-0.34,f=-5.8!) USER MOD Single : A 105 MET CE :methyl 161:sc= -0.0887 (180deg=-0.546) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 112 LYS NZ :NH3+ 143:sc= 0.0712 (180deg=-0.0826) USER MOD Single : A 117 ASN :FLIP amide:sc= 0 F(o=-0.95,f=0) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -6.430 8.664 -0.898 1.00 0.00 N ATOM 116 CA VAL A 57 -5.349 9.138 -0.045 1.00 0.00 C ATOM 117 C VAL A 57 -4.313 9.878 -0.875 1.00 0.00 C ATOM 118 O VAL A 57 -3.772 9.329 -1.836 1.00 0.00 O ATOM 119 CB VAL A 57 -4.652 7.970 0.683 1.00 0.00 C ATOM 120 CG1 VAL A 57 -3.711 8.473 1.767 1.00 0.00 C ATOM 121 CG2 VAL A 57 -5.668 6.995 1.247 1.00 0.00 C ATOM 0 HA VAL A 57 -5.788 9.806 0.696 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.049 7.436 -0.052 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.237 7.624 2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.946 9.107 1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.275 9.049 2.500 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -5.149 6.182 1.755 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -6.314 7.512 1.957 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -6.272 6.589 0.436 1.00 0.00 H new ATOM 131 N LEU A 58 -4.054 11.123 -0.514 1.00 0.00 N ATOM 132 CA LEU A 58 -3.040 11.910 -1.191 1.00 0.00 C ATOM 133 C LEU A 58 -1.704 11.760 -0.481 1.00 0.00 C ATOM 134 O LEU A 58 -1.533 12.218 0.648 1.00 0.00 O ATOM 135 CB LEU A 58 -3.445 13.384 -1.223 1.00 0.00 C ATOM 136 CG LEU A 58 -2.483 14.320 -1.958 1.00 0.00 C ATOM 137 CD1 LEU A 58 -2.734 14.250 -3.450 1.00 0.00 C ATOM 138 CD2 LEU A 58 -2.628 15.747 -1.448 1.00 0.00 C ATOM 0 H LEU A 58 -4.532 11.610 0.244 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.945 11.548 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -4.427 13.462 -1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.551 13.735 -0.197 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.460 13.999 -1.763 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -2.046 14.919 -3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -2.577 13.229 -3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.760 14.552 -3.661 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.936 16.397 -1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.649 16.090 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.403 15.777 -0.382 1.00 0.00 H new ATOM 150 N TYR A 59 -0.761 11.112 -1.136 1.00 0.00 N ATOM 151 CA TYR A 59 0.578 11.017 -0.601 1.00 0.00 C ATOM 152 C TYR A 59 1.482 11.944 -1.403 1.00 0.00 C ATOM 153 O TYR A 59 1.626 11.793 -2.620 1.00 0.00 O ATOM 154 CB TYR A 59 1.079 9.556 -0.611 1.00 0.00 C ATOM 155 CG TYR A 59 1.717 9.104 -1.908 1.00 0.00 C ATOM 156 CD1 TYR A 59 0.953 8.850 -3.041 1.00 0.00 C ATOM 157 CD2 TYR A 59 3.095 8.952 -1.995 1.00 0.00 C ATOM 158 CE1 TYR A 59 1.550 8.456 -4.227 1.00 0.00 C ATOM 159 CE2 TYR A 59 3.695 8.556 -3.171 1.00 0.00 C ATOM 160 CZ TYR A 59 2.923 8.310 -4.283 1.00 0.00 C ATOM 161 OH TYR A 59 3.527 7.912 -5.451 1.00 0.00 O ATOM 0 H TYR A 59 -0.898 10.647 -2.033 1.00 0.00 H new ATOM 0 HA TYR A 59 0.588 11.331 0.443 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.803 9.431 0.195 1.00 0.00 H new ATOM 0 HB3 TYR A 59 0.238 8.899 -0.389 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.120 8.961 -2.996 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.707 9.147 -1.127 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.947 8.264 -5.102 1.00 0.00 H new ATOM 0 HE2 TYR A 59 4.768 8.439 -3.219 1.00 0.00 H new ATOM 0 HH TYR A 59 2.997 8.221 -6.215 1.00 0.00 H new ATOM 171 N GLU A 60 2.035 12.935 -0.716 1.00 0.00 N ATOM 172 CA GLU A 60 2.899 13.948 -1.320 1.00 0.00 C ATOM 173 C GLU A 60 2.153 14.823 -2.328 1.00 0.00 C ATOM 174 O GLU A 60 1.981 16.023 -2.112 1.00 0.00 O ATOM 175 CB GLU A 60 4.119 13.286 -1.949 1.00 0.00 C ATOM 176 CG GLU A 60 4.908 12.467 -0.942 1.00 0.00 C ATOM 177 CD GLU A 60 5.479 13.313 0.177 1.00 0.00 C ATOM 178 OE1 GLU A 60 6.565 13.901 -0.015 1.00 0.00 O ATOM 179 OE2 GLU A 60 4.846 13.395 1.252 1.00 0.00 O ATOM 0 H GLU A 60 1.897 13.062 0.287 1.00 0.00 H new ATOM 0 HA GLU A 60 3.234 14.616 -0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.799 12.642 -2.768 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.765 14.052 -2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.262 11.699 -0.518 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.721 11.953 -1.455 1.00 0.00 H new ATOM 186 N GLY A 61 1.718 14.226 -3.420 1.00 0.00 N ATOM 187 CA GLY A 61 0.966 14.959 -4.417 1.00 0.00 C ATOM 188 C GLY A 61 0.140 14.067 -5.337 1.00 0.00 C ATOM 189 O GLY A 61 -0.457 14.555 -6.302 1.00 0.00 O ATOM 0 H GLY A 61 1.871 13.241 -3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 61 0.302 15.662 -3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 61 1.657 15.548 -5.020 1.00 0.00 H new ATOM 193 N LYS A 62 0.095 12.768 -5.055 1.00 0.00 N ATOM 194 CA LYS A 62 -0.710 11.854 -5.854 1.00 0.00 C ATOM 195 C LYS A 62 -1.761 11.182 -4.983 1.00 0.00 C ATOM 196 O LYS A 62 -1.549 10.976 -3.791 1.00 0.00 O ATOM 197 CB LYS A 62 0.163 10.792 -6.523 1.00 0.00 C ATOM 198 CG LYS A 62 -0.558 10.033 -7.626 1.00 0.00 C ATOM 199 CD LYS A 62 0.363 9.069 -8.355 1.00 0.00 C ATOM 200 CE LYS A 62 1.464 9.805 -9.104 1.00 0.00 C ATOM 201 NZ LYS A 62 2.214 8.904 -10.019 1.00 0.00 N ATOM 0 H LYS A 62 0.602 12.329 -4.286 1.00 0.00 H new ATOM 0 HA LYS A 62 -1.204 12.434 -6.633 1.00 0.00 H new ATOM 0 HB2 LYS A 62 1.050 11.269 -6.939 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.506 10.084 -5.768 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -1.394 9.480 -7.198 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.977 10.743 -8.339 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.808 8.378 -7.639 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.218 8.470 -9.057 1.00 0.00 H new ATOM 0 HE2 LYS A 62 1.028 10.623 -9.678 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.154 10.251 -8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.954 9.445 -10.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.652 8.137 -9.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 1.561 8.498 -10.719 1.00 0.00 H new ATOM 215 N GLU A 63 -2.882 10.836 -5.592 1.00 0.00 N ATOM 216 CA GLU A 63 -3.988 10.219 -4.875 1.00 0.00 C ATOM 217 C GLU A 63 -4.102 8.744 -5.217 1.00 0.00 C ATOM 218 O GLU A 63 -3.949 8.347 -6.373 1.00 0.00 O ATOM 219 CB GLU A 63 -5.304 10.917 -5.209 1.00 0.00 C ATOM 220 CG GLU A 63 -5.423 12.312 -4.629 1.00 0.00 C ATOM 221 CD GLU A 63 -6.691 13.006 -5.073 1.00 0.00 C ATOM 222 OE1 GLU A 63 -6.750 13.441 -6.244 1.00 0.00 O ATOM 223 OE2 GLU A 63 -7.639 13.105 -4.268 1.00 0.00 O ATOM 0 H GLU A 63 -3.052 10.973 -6.588 1.00 0.00 H new ATOM 0 HA GLU A 63 -3.786 10.322 -3.809 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -5.409 10.974 -6.292 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -6.130 10.309 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -5.404 12.255 -3.541 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -4.560 12.905 -4.932 1.00 0.00 H new ATOM 230 N PHE A 64 -4.367 7.945 -4.203 1.00 0.00 N ATOM 231 CA PHE A 64 -4.566 6.519 -4.382 1.00 0.00 C ATOM 232 C PHE A 64 -5.718 6.040 -3.516 1.00 0.00 C ATOM 233 O PHE A 64 -6.214 6.797 -2.694 1.00 0.00 O ATOM 234 CB PHE A 64 -3.283 5.765 -4.039 1.00 0.00 C ATOM 235 CG PHE A 64 -2.637 5.137 -5.244 1.00 0.00 C ATOM 236 CD1 PHE A 64 -3.120 3.948 -5.762 1.00 0.00 C ATOM 237 CD2 PHE A 64 -1.557 5.745 -5.865 1.00 0.00 C ATOM 238 CE1 PHE A 64 -2.540 3.375 -6.879 1.00 0.00 C ATOM 239 CE2 PHE A 64 -0.970 5.175 -6.980 1.00 0.00 C ATOM 240 CZ PHE A 64 -1.464 3.989 -7.489 1.00 0.00 C ATOM 0 H PHE A 64 -4.450 8.262 -3.237 1.00 0.00 H new ATOM 0 HA PHE A 64 -4.814 6.322 -5.425 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -2.578 6.451 -3.570 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -3.507 4.989 -3.307 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -3.960 3.462 -5.288 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -1.170 6.674 -5.474 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -2.928 2.448 -7.274 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.126 5.656 -7.452 1.00 0.00 H new ATOM 0 HZ PHE A 64 -1.010 3.543 -8.362 1.00 0.00 H new ATOM 250 N ASP A 65 -6.147 4.797 -3.703 1.00 0.00 N ATOM 251 CA ASP A 65 -7.276 4.253 -2.940 1.00 0.00 C ATOM 252 C ASP A 65 -6.963 4.310 -1.458 1.00 0.00 C ATOM 253 O ASP A 65 -7.599 5.031 -0.692 1.00 0.00 O ATOM 254 CB ASP A 65 -7.549 2.785 -3.313 1.00 0.00 C ATOM 255 CG ASP A 65 -8.042 2.585 -4.725 1.00 0.00 C ATOM 256 OD1 ASP A 65 -7.669 3.384 -5.611 1.00 0.00 O ATOM 257 OD2 ASP A 65 -8.794 1.610 -4.959 1.00 0.00 O ATOM 0 H ASP A 65 -5.736 4.146 -4.372 1.00 0.00 H new ATOM 0 HA ASP A 65 -8.155 4.853 -3.177 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.633 2.211 -3.176 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -8.287 2.378 -2.622 1.00 0.00 H new ATOM 262 N TYR A 66 -5.964 3.534 -1.079 1.00 0.00 N ATOM 263 CA TYR A 66 -5.505 3.459 0.294 1.00 0.00 C ATOM 264 C TYR A 66 -3.993 3.401 0.298 1.00 0.00 C ATOM 265 O TYR A 66 -3.419 2.520 -0.328 1.00 0.00 O ATOM 266 CB TYR A 66 -6.046 2.197 0.976 1.00 0.00 C ATOM 267 CG TYR A 66 -7.553 2.108 1.012 1.00 0.00 C ATOM 268 CD1 TYR A 66 -8.286 2.749 2.000 1.00 0.00 C ATOM 269 CD2 TYR A 66 -8.241 1.373 0.055 1.00 0.00 C ATOM 270 CE1 TYR A 66 -9.664 2.660 2.035 1.00 0.00 C ATOM 271 CE2 TYR A 66 -9.617 1.281 0.082 1.00 0.00 C ATOM 272 CZ TYR A 66 -10.323 1.924 1.073 1.00 0.00 C ATOM 273 OH TYR A 66 -11.693 1.829 1.103 1.00 0.00 O ATOM 0 H TYR A 66 -5.445 2.934 -1.721 1.00 0.00 H new ATOM 0 HA TYR A 66 -5.862 4.335 0.835 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -5.654 1.322 0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -5.667 2.159 1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -7.771 3.327 2.754 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -7.690 0.865 -0.723 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -10.222 3.164 2.811 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -10.138 0.707 -0.671 1.00 0.00 H new ATOM 0 HH TYR A 66 -11.999 1.275 0.355 1.00 0.00 H new ATOM 283 N VAL A 67 -3.332 4.334 0.958 1.00 0.00 N ATOM 284 CA VAL A 67 -1.893 4.238 1.060 1.00 0.00 C ATOM 285 C VAL A 67 -1.497 3.839 2.476 1.00 0.00 C ATOM 286 O VAL A 67 -2.112 4.257 3.458 1.00 0.00 O ATOM 287 CB VAL A 67 -1.146 5.521 0.616 1.00 0.00 C ATOM 288 CG1 VAL A 67 -1.847 6.175 -0.567 1.00 0.00 C ATOM 289 CG2 VAL A 67 -0.956 6.503 1.759 1.00 0.00 C ATOM 0 H VAL A 67 -3.754 5.141 1.417 1.00 0.00 H new ATOM 0 HA VAL A 67 -1.583 3.463 0.359 1.00 0.00 H new ATOM 0 HB VAL A 67 -0.149 5.218 0.296 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -1.304 7.073 -0.860 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -1.874 5.478 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -2.865 6.442 -0.284 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -0.428 7.385 1.397 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -1.929 6.798 2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -0.374 6.031 2.551 1.00 0.00 H new ATOM 299 N PHE A 68 -0.493 2.996 2.552 1.00 0.00 N ATOM 300 CA PHE A 68 -0.041 2.416 3.807 1.00 0.00 C ATOM 301 C PHE A 68 1.030 3.261 4.438 1.00 0.00 C ATOM 302 O PHE A 68 1.610 4.125 3.795 1.00 0.00 O ATOM 303 CB PHE A 68 0.534 1.029 3.604 1.00 0.00 C ATOM 304 CG PHE A 68 -0.431 -0.004 3.130 1.00 0.00 C ATOM 305 CD1 PHE A 68 -1.760 0.287 2.862 1.00 0.00 C ATOM 306 CD2 PHE A 68 0.020 -1.282 2.956 1.00 0.00 C ATOM 307 CE1 PHE A 68 -2.620 -0.700 2.423 1.00 0.00 C ATOM 308 CE2 PHE A 68 -0.827 -2.279 2.517 1.00 0.00 C ATOM 309 CZ PHE A 68 -2.152 -1.988 2.249 1.00 0.00 C ATOM 0 H PHE A 68 0.041 2.687 1.740 1.00 0.00 H new ATOM 0 HA PHE A 68 -0.917 2.365 4.454 1.00 0.00 H new ATOM 0 HB2 PHE A 68 1.351 1.095 2.885 1.00 0.00 H new ATOM 0 HB3 PHE A 68 0.966 0.692 4.547 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -2.126 1.294 2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.054 -1.515 3.165 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.654 -0.466 2.217 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.456 -3.284 2.383 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.819 -2.765 1.905 1.00 0.00 H new ATOM 319 N SER A 69 1.296 2.984 5.694 1.00 0.00 N ATOM 320 CA SER A 69 2.314 3.703 6.434 1.00 0.00 C ATOM 321 C SER A 69 3.457 2.749 6.764 1.00 0.00 C ATOM 322 O SER A 69 3.266 1.732 7.436 1.00 0.00 O ATOM 323 CB SER A 69 1.721 4.330 7.695 1.00 0.00 C ATOM 324 OG SER A 69 2.708 5.009 8.453 1.00 0.00 O ATOM 0 H SER A 69 0.818 2.260 6.230 1.00 0.00 H new ATOM 0 HA SER A 69 2.705 4.518 5.825 1.00 0.00 H new ATOM 0 HB2 SER A 69 0.930 5.027 7.418 1.00 0.00 H new ATOM 0 HB3 SER A 69 1.262 3.554 8.307 1.00 0.00 H new ATOM 0 HG SER A 69 2.296 5.400 9.252 1.00 0.00 H new ATOM 330 N ILE A 70 4.634 3.082 6.272 1.00 0.00 N ATOM 331 CA ILE A 70 5.780 2.190 6.300 1.00 0.00 C ATOM 332 C ILE A 70 6.952 2.835 7.032 1.00 0.00 C ATOM 333 O ILE A 70 7.371 3.942 6.698 1.00 0.00 O ATOM 334 CB ILE A 70 6.195 1.829 4.854 1.00 0.00 C ATOM 335 CG1 ILE A 70 5.047 1.110 4.139 1.00 0.00 C ATOM 336 CG2 ILE A 70 7.469 1.000 4.834 1.00 0.00 C ATOM 337 CD1 ILE A 70 5.376 0.661 2.733 1.00 0.00 C ATOM 0 H ILE A 70 4.825 3.985 5.838 1.00 0.00 H new ATOM 0 HA ILE A 70 5.500 1.283 6.835 1.00 0.00 H new ATOM 0 HB ILE A 70 6.407 2.753 4.316 1.00 0.00 H new ATOM 0 HG12 ILE A 70 4.756 0.240 4.727 1.00 0.00 H new ATOM 0 HG13 ILE A 70 4.183 1.774 4.103 1.00 0.00 H new ATOM 0 HG21 ILE A 70 7.733 0.763 3.803 1.00 0.00 H new ATOM 0 HG22 ILE A 70 8.279 1.566 5.295 1.00 0.00 H new ATOM 0 HG23 ILE A 70 7.310 0.076 5.389 1.00 0.00 H new ATOM 0 HD11 ILE A 70 4.510 0.161 2.299 1.00 0.00 H new ATOM 0 HD12 ILE A 70 5.637 1.528 2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 70 6.218 -0.030 2.760 1.00 0.00 H new ATOM 445 N TYR A 79 7.516 6.262 5.233 1.00 0.00 N ATOM 446 CA TYR A 79 7.180 5.947 3.857 1.00 0.00 C ATOM 447 C TYR A 79 5.696 5.650 3.773 1.00 0.00 C ATOM 448 O TYR A 79 5.082 5.303 4.775 1.00 0.00 O ATOM 449 CB TYR A 79 7.960 4.716 3.387 1.00 0.00 C ATOM 450 CG TYR A 79 9.454 4.909 3.289 1.00 0.00 C ATOM 451 CD1 TYR A 79 10.023 5.486 2.163 1.00 0.00 C ATOM 452 CD2 TYR A 79 10.297 4.498 4.313 1.00 0.00 C ATOM 453 CE1 TYR A 79 11.390 5.653 2.061 1.00 0.00 C ATOM 454 CE2 TYR A 79 11.663 4.659 4.217 1.00 0.00 C ATOM 455 CZ TYR A 79 12.206 5.237 3.091 1.00 0.00 C ATOM 456 OH TYR A 79 13.569 5.392 2.994 1.00 0.00 O ATOM 0 HA TYR A 79 7.438 6.795 3.222 1.00 0.00 H new ATOM 0 HB2 TYR A 79 7.759 3.893 4.073 1.00 0.00 H new ATOM 0 HB3 TYR A 79 7.582 4.416 2.410 1.00 0.00 H new ATOM 0 HD1 TYR A 79 9.386 5.810 1.353 1.00 0.00 H new ATOM 0 HD2 TYR A 79 9.876 4.045 5.199 1.00 0.00 H new ATOM 0 HE1 TYR A 79 11.817 6.107 1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 79 12.305 4.333 5.022 1.00 0.00 H new ATOM 0 HH TYR A 79 13.996 5.048 3.806 1.00 0.00 H new ATOM 466 N LYS A 80 5.118 5.788 2.597 1.00 0.00 N ATOM 467 CA LYS A 80 3.714 5.457 2.408 1.00 0.00 C ATOM 468 C LYS A 80 3.565 4.564 1.181 1.00 0.00 C ATOM 469 O LYS A 80 4.299 4.717 0.209 1.00 0.00 O ATOM 470 CB LYS A 80 2.848 6.721 2.266 1.00 0.00 C ATOM 471 CG LYS A 80 2.967 7.696 3.438 1.00 0.00 C ATOM 472 CD LYS A 80 2.678 7.037 4.788 1.00 0.00 C ATOM 473 CE LYS A 80 1.191 6.854 5.066 1.00 0.00 C ATOM 474 NZ LYS A 80 0.425 8.121 4.923 1.00 0.00 N ATOM 0 H LYS A 80 5.593 6.125 1.760 1.00 0.00 H new ATOM 0 HA LYS A 80 3.363 4.923 3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 80 3.127 7.238 1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 80 1.805 6.423 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 80 3.972 8.119 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 80 2.275 8.524 3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 80 3.169 6.064 4.822 1.00 0.00 H new ATOM 0 HD3 LYS A 80 3.116 7.643 5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 80 0.786 6.109 4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 80 1.059 6.465 6.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -0.485 8.034 5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 0.970 8.905 5.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 0.254 8.311 3.915 1.00 0.00 H new ATOM 488 N LEU A 81 2.617 3.642 1.232 1.00 0.00 N ATOM 489 CA LEU A 81 2.456 2.636 0.180 1.00 0.00 C ATOM 490 C LEU A 81 1.117 2.825 -0.524 1.00 0.00 C ATOM 491 O LEU A 81 0.098 2.321 -0.062 1.00 0.00 O ATOM 492 CB LEU A 81 2.506 1.223 0.780 1.00 0.00 C ATOM 493 CG LEU A 81 2.995 0.094 -0.137 1.00 0.00 C ATOM 494 CD1 LEU A 81 2.251 -1.182 0.171 1.00 0.00 C ATOM 495 CD2 LEU A 81 2.834 0.440 -1.607 1.00 0.00 C ATOM 0 H LEU A 81 1.941 3.565 1.992 1.00 0.00 H new ATOM 0 HA LEU A 81 3.269 2.757 -0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 81 3.152 1.250 1.658 1.00 0.00 H new ATOM 0 HB3 LEU A 81 1.505 0.967 1.128 1.00 0.00 H new ATOM 0 HG LEU A 81 4.059 -0.043 0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 81 2.605 -1.977 -0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 81 2.426 -1.463 1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 81 1.184 -1.028 0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 81 3.193 -0.389 -2.217 1.00 0.00 H new ATOM 0 HD22 LEU A 81 1.782 0.621 -1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 81 3.411 1.336 -1.835 1.00 0.00 H new ATOM 507 N PRO A 82 1.099 3.553 -1.641 1.00 0.00 N ATOM 508 CA PRO A 82 -0.125 3.775 -2.414 1.00 0.00 C ATOM 509 C PRO A 82 -0.681 2.478 -2.993 1.00 0.00 C ATOM 510 O PRO A 82 0.000 1.782 -3.747 1.00 0.00 O ATOM 511 CB PRO A 82 0.332 4.710 -3.533 1.00 0.00 C ATOM 512 CG PRO A 82 1.594 5.312 -3.037 1.00 0.00 C ATOM 513 CD PRO A 82 2.254 4.228 -2.243 1.00 0.00 C ATOM 0 HA PRO A 82 -0.930 4.183 -1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 82 0.493 4.164 -4.463 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -0.416 5.475 -3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 82 2.227 5.638 -3.862 1.00 0.00 H new ATOM 0 HG3 PRO A 82 1.397 6.189 -2.420 1.00 0.00 H new ATOM 0 HD2 PRO A 82 2.837 3.557 -2.873 1.00 0.00 H new ATOM 0 HD3 PRO A 82 2.933 4.628 -1.490 1.00 0.00 H new ATOM 521 N TYR A 83 -1.921 2.170 -2.649 1.00 0.00 N ATOM 522 CA TYR A 83 -2.549 0.930 -3.056 1.00 0.00 C ATOM 523 C TYR A 83 -3.898 1.196 -3.716 1.00 0.00 C ATOM 524 O TYR A 83 -4.684 2.006 -3.229 1.00 0.00 O ATOM 525 CB TYR A 83 -2.723 0.015 -1.835 1.00 0.00 C ATOM 526 CG TYR A 83 -3.630 -1.169 -2.074 1.00 0.00 C ATOM 527 CD1 TYR A 83 -3.378 -2.063 -3.102 1.00 0.00 C ATOM 528 CD2 TYR A 83 -4.743 -1.384 -1.271 1.00 0.00 C ATOM 529 CE1 TYR A 83 -4.214 -3.139 -3.330 1.00 0.00 C ATOM 530 CE2 TYR A 83 -5.579 -2.460 -1.491 1.00 0.00 C ATOM 531 CZ TYR A 83 -5.311 -3.333 -2.522 1.00 0.00 C ATOM 532 OH TYR A 83 -6.145 -4.403 -2.746 1.00 0.00 O ATOM 0 H TYR A 83 -2.517 2.773 -2.081 1.00 0.00 H new ATOM 0 HA TYR A 83 -1.908 0.436 -3.787 1.00 0.00 H new ATOM 0 HB2 TYR A 83 -1.743 -0.349 -1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 83 -3.121 0.603 -1.008 1.00 0.00 H new ATOM 0 HD1 TYR A 83 -2.515 -1.917 -3.735 1.00 0.00 H new ATOM 0 HD2 TYR A 83 -4.957 -0.700 -0.463 1.00 0.00 H new ATOM 0 HE1 TYR A 83 -4.008 -3.825 -4.139 1.00 0.00 H new ATOM 0 HE2 TYR A 83 -6.440 -2.617 -0.857 1.00 0.00 H new ATOM 0 HH TYR A 83 -6.043 -5.055 -2.021 1.00 0.00 H new ATOM 542 N ASN A 84 -4.131 0.533 -4.841 1.00 0.00 N ATOM 543 CA ASN A 84 -5.438 0.532 -5.492 1.00 0.00 C ATOM 544 C ASN A 84 -6.022 -0.857 -5.410 1.00 0.00 C ATOM 545 O ASN A 84 -5.344 -1.841 -5.688 1.00 0.00 O ATOM 546 CB ASN A 84 -5.327 0.955 -6.952 1.00 0.00 C ATOM 547 CG ASN A 84 -6.608 0.746 -7.743 1.00 0.00 C ATOM 548 OD1 ASN A 84 -6.768 -0.267 -8.417 1.00 0.00 O ATOM 549 ND2 ASN A 84 -7.537 1.679 -7.649 1.00 0.00 N ATOM 0 H ASN A 84 -3.424 -0.018 -5.328 1.00 0.00 H new ATOM 0 HA ASN A 84 -6.084 1.247 -4.983 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -5.049 2.008 -6.997 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -4.522 0.393 -7.425 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -8.421 1.570 -8.146 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -7.371 2.509 -7.080 1.00 0.00 H new ATOM 556 N THR A 85 -7.286 -0.924 -5.072 1.00 0.00 N ATOM 557 CA THR A 85 -7.908 -2.189 -4.701 1.00 0.00 C ATOM 558 C THR A 85 -8.131 -3.102 -5.901 1.00 0.00 C ATOM 559 O THR A 85 -8.402 -4.294 -5.747 1.00 0.00 O ATOM 560 CB THR A 85 -9.233 -1.955 -3.961 1.00 0.00 C ATOM 561 OG1 THR A 85 -10.114 -1.149 -4.757 1.00 0.00 O ATOM 562 CG2 THR A 85 -8.967 -1.262 -2.639 1.00 0.00 C ATOM 0 H THR A 85 -7.913 -0.120 -5.043 1.00 0.00 H new ATOM 0 HA THR A 85 -7.211 -2.693 -4.031 1.00 0.00 H new ATOM 0 HB THR A 85 -9.706 -2.920 -3.778 1.00 0.00 H new ATOM 0 HG1 THR A 85 -9.814 -0.216 -4.734 1.00 0.00 H new ATOM 0 HG21 THR A 85 -9.910 -1.098 -2.118 1.00 0.00 H new ATOM 0 HG22 THR A 85 -8.317 -1.886 -2.025 1.00 0.00 H new ATOM 0 HG23 THR A 85 -8.482 -0.303 -2.822 1.00 0.00 H new ATOM 570 N SER A 86 -8.017 -2.540 -7.093 1.00 0.00 N ATOM 571 CA SER A 86 -8.159 -3.314 -8.316 1.00 0.00 C ATOM 572 C SER A 86 -6.821 -3.933 -8.724 1.00 0.00 C ATOM 573 O SER A 86 -6.757 -4.759 -9.638 1.00 0.00 O ATOM 574 CB SER A 86 -8.701 -2.428 -9.439 1.00 0.00 C ATOM 575 OG SER A 86 -9.902 -1.788 -9.044 1.00 0.00 O ATOM 0 H SER A 86 -7.826 -1.549 -7.240 1.00 0.00 H new ATOM 0 HA SER A 86 -8.866 -4.123 -8.133 1.00 0.00 H new ATOM 0 HB2 SER A 86 -7.956 -1.679 -9.708 1.00 0.00 H new ATOM 0 HB3 SER A 86 -8.881 -3.031 -10.329 1.00 0.00 H new ATOM 0 HG SER A 86 -10.229 -1.226 -9.777 1.00 0.00 H new ATOM 581 N ASP A 87 -5.757 -3.538 -8.037 1.00 0.00 N ATOM 582 CA ASP A 87 -4.413 -3.982 -8.391 1.00 0.00 C ATOM 583 C ASP A 87 -3.938 -5.067 -7.428 1.00 0.00 C ATOM 584 O ASP A 87 -4.383 -5.136 -6.281 1.00 0.00 O ATOM 585 CB ASP A 87 -3.454 -2.787 -8.379 1.00 0.00 C ATOM 586 CG ASP A 87 -2.131 -3.082 -9.063 1.00 0.00 C ATOM 587 OD1 ASP A 87 -2.134 -3.381 -10.279 1.00 0.00 O ATOM 588 OD2 ASP A 87 -1.078 -2.978 -8.402 1.00 0.00 O ATOM 0 H ASP A 87 -5.797 -2.912 -7.233 1.00 0.00 H new ATOM 0 HA ASP A 87 -4.431 -4.407 -9.394 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -3.931 -1.940 -8.872 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -3.265 -2.490 -7.347 1.00 0.00 H new ATOM 593 N ASP A 88 -3.045 -5.920 -7.910 1.00 0.00 N ATOM 594 CA ASP A 88 -2.572 -7.077 -7.146 1.00 0.00 C ATOM 595 C ASP A 88 -1.499 -6.671 -6.138 1.00 0.00 C ATOM 596 O ASP A 88 -0.698 -5.784 -6.419 1.00 0.00 O ATOM 597 CB ASP A 88 -2.006 -8.129 -8.106 1.00 0.00 C ATOM 598 CG ASP A 88 -1.473 -9.365 -7.409 1.00 0.00 C ATOM 599 OD1 ASP A 88 -2.260 -10.307 -7.168 1.00 0.00 O ATOM 600 OD2 ASP A 88 -0.260 -9.406 -7.111 1.00 0.00 O ATOM 0 H ASP A 88 -2.627 -5.835 -8.836 1.00 0.00 H new ATOM 0 HA ASP A 88 -3.416 -7.493 -6.596 1.00 0.00 H new ATOM 0 HB2 ASP A 88 -2.786 -8.426 -8.807 1.00 0.00 H new ATOM 0 HB3 ASP A 88 -1.205 -7.679 -8.693 1.00 0.00 H new ATOM 605 N PRO A 89 -1.474 -7.314 -4.954 1.00 0.00 N ATOM 606 CA PRO A 89 -0.532 -7.003 -3.874 1.00 0.00 C ATOM 607 C PRO A 89 0.888 -6.808 -4.354 1.00 0.00 C ATOM 608 O PRO A 89 1.464 -5.734 -4.187 1.00 0.00 O ATOM 609 CB PRO A 89 -0.591 -8.237 -2.962 1.00 0.00 C ATOM 610 CG PRO A 89 -1.490 -9.209 -3.653 1.00 0.00 C ATOM 611 CD PRO A 89 -2.365 -8.400 -4.559 1.00 0.00 C ATOM 0 HA PRO A 89 -0.805 -6.066 -3.388 1.00 0.00 H new ATOM 0 HB2 PRO A 89 0.402 -8.661 -2.812 1.00 0.00 H new ATOM 0 HB3 PRO A 89 -0.979 -7.977 -1.977 1.00 0.00 H new ATOM 0 HG2 PRO A 89 -0.912 -9.938 -4.220 1.00 0.00 H new ATOM 0 HG3 PRO A 89 -2.087 -9.767 -2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 89 -2.709 -8.978 -5.417 1.00 0.00 H new ATOM 0 HD3 PRO A 89 -3.254 -8.032 -4.046 1.00 0.00 H new ATOM 619 N TRP A 90 1.444 -7.845 -4.957 1.00 0.00 N ATOM 620 CA TRP A 90 2.834 -7.820 -5.359 1.00 0.00 C ATOM 621 C TRP A 90 3.061 -6.771 -6.430 1.00 0.00 C ATOM 622 O TRP A 90 4.122 -6.178 -6.497 1.00 0.00 O ATOM 623 CB TRP A 90 3.278 -9.193 -5.851 1.00 0.00 C ATOM 624 CG TRP A 90 3.272 -10.244 -4.784 1.00 0.00 C ATOM 625 CD1 TRP A 90 4.274 -10.514 -3.898 1.00 0.00 C ATOM 626 CD2 TRP A 90 2.218 -11.171 -4.491 1.00 0.00 C ATOM 627 NE1 TRP A 90 3.908 -11.550 -3.075 1.00 0.00 N ATOM 628 CE2 TRP A 90 2.652 -11.969 -3.416 1.00 0.00 C ATOM 629 CE3 TRP A 90 0.951 -11.401 -5.030 1.00 0.00 C ATOM 630 CZ2 TRP A 90 1.863 -12.981 -2.875 1.00 0.00 C ATOM 631 CZ3 TRP A 90 0.169 -12.405 -4.492 1.00 0.00 C ATOM 632 CH2 TRP A 90 0.626 -13.182 -3.422 1.00 0.00 C ATOM 0 H TRP A 90 0.953 -8.711 -5.177 1.00 0.00 H new ATOM 0 HA TRP A 90 3.436 -7.558 -4.489 1.00 0.00 H new ATOM 0 HB2 TRP A 90 2.623 -9.508 -6.663 1.00 0.00 H new ATOM 0 HB3 TRP A 90 4.283 -9.114 -6.265 1.00 0.00 H new ATOM 0 HD1 TRP A 90 5.217 -9.989 -3.851 1.00 0.00 H new ATOM 0 HE1 TRP A 90 4.481 -11.944 -2.329 1.00 0.00 H new ATOM 0 HE3 TRP A 90 0.588 -10.804 -5.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 90 2.216 -13.586 -2.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 90 -0.811 -12.593 -4.904 1.00 0.00 H new ATOM 0 HH2 TRP A 90 -0.011 -13.956 -3.020 1.00 0.00 H new ATOM 643 N LEU A 91 2.054 -6.528 -7.254 1.00 0.00 N ATOM 644 CA LEU A 91 2.159 -5.522 -8.301 1.00 0.00 C ATOM 645 C LEU A 91 2.156 -4.116 -7.700 1.00 0.00 C ATOM 646 O LEU A 91 2.961 -3.268 -8.087 1.00 0.00 O ATOM 647 CB LEU A 91 1.018 -5.673 -9.300 1.00 0.00 C ATOM 648 CG LEU A 91 0.948 -7.029 -10.004 1.00 0.00 C ATOM 649 CD1 LEU A 91 -0.238 -7.079 -10.953 1.00 0.00 C ATOM 650 CD2 LEU A 91 2.241 -7.294 -10.758 1.00 0.00 C ATOM 0 H LEU A 91 1.157 -7.012 -7.219 1.00 0.00 H new ATOM 0 HA LEU A 91 3.103 -5.670 -8.825 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.075 -5.502 -8.780 1.00 0.00 H new ATOM 0 HB3 LEU A 91 1.112 -4.893 -10.056 1.00 0.00 H new ATOM 0 HG LEU A 91 0.816 -7.805 -9.250 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -0.270 -8.052 -11.444 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -1.160 -6.925 -10.392 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -0.136 -6.296 -11.705 1.00 0.00 H new ATOM 0 HD21 LEU A 91 2.180 -8.262 -11.255 1.00 0.00 H new ATOM 0 HD22 LEU A 91 2.395 -6.513 -11.502 1.00 0.00 H new ATOM 0 HD23 LEU A 91 3.076 -7.298 -10.058 1.00 0.00 H new ATOM 662 N THR A 92 1.254 -3.885 -6.749 1.00 0.00 N ATOM 663 CA THR A 92 1.193 -2.618 -6.026 1.00 0.00 C ATOM 664 C THR A 92 2.469 -2.401 -5.224 1.00 0.00 C ATOM 665 O THR A 92 3.089 -1.336 -5.276 1.00 0.00 O ATOM 666 CB THR A 92 -0.011 -2.592 -5.064 1.00 0.00 C ATOM 667 OG1 THR A 92 -1.236 -2.695 -5.798 1.00 0.00 O ATOM 668 CG2 THR A 92 -0.016 -1.319 -4.229 1.00 0.00 C ATOM 0 H THR A 92 0.551 -4.565 -6.460 1.00 0.00 H new ATOM 0 HA THR A 92 1.082 -1.822 -6.763 1.00 0.00 H new ATOM 0 HB THR A 92 0.078 -3.446 -4.392 1.00 0.00 H new ATOM 0 HG1 THR A 92 -1.038 -2.779 -6.754 1.00 0.00 H new ATOM 0 HG21 THR A 92 -0.876 -1.327 -3.559 1.00 0.00 H new ATOM 0 HG22 THR A 92 0.901 -1.265 -3.642 1.00 0.00 H new ATOM 0 HG23 THR A 92 -0.077 -0.452 -4.887 1.00 0.00 H new ATOM 676 N ALA A 93 2.859 -3.431 -4.496 1.00 0.00 N ATOM 677 CA ALA A 93 4.044 -3.391 -3.673 1.00 0.00 C ATOM 678 C ALA A 93 5.292 -3.185 -4.527 1.00 0.00 C ATOM 679 O ALA A 93 6.179 -2.414 -4.172 1.00 0.00 O ATOM 680 CB ALA A 93 4.142 -4.676 -2.883 1.00 0.00 C ATOM 0 H ALA A 93 2.359 -4.319 -4.462 1.00 0.00 H new ATOM 0 HA ALA A 93 3.974 -2.549 -2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 93 5.035 -4.652 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.260 -4.783 -2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 93 4.201 -5.521 -3.569 1.00 0.00 H new ATOM 686 N TYR A 94 5.338 -3.880 -5.660 1.00 0.00 N ATOM 687 CA TYR A 94 6.445 -3.773 -6.603 1.00 0.00 C ATOM 688 C TYR A 94 6.499 -2.358 -7.168 1.00 0.00 C ATOM 689 O TYR A 94 7.571 -1.798 -7.381 1.00 0.00 O ATOM 690 CB TYR A 94 6.235 -4.782 -7.728 1.00 0.00 C ATOM 691 CG TYR A 94 7.471 -5.130 -8.516 1.00 0.00 C ATOM 692 CD1 TYR A 94 7.932 -4.287 -9.507 1.00 0.00 C ATOM 693 CD2 TYR A 94 8.155 -6.316 -8.287 1.00 0.00 C ATOM 694 CE1 TYR A 94 9.047 -4.609 -10.260 1.00 0.00 C ATOM 695 CE2 TYR A 94 9.275 -6.648 -9.026 1.00 0.00 C ATOM 696 CZ TYR A 94 9.717 -5.791 -10.015 1.00 0.00 C ATOM 697 OH TYR A 94 10.826 -6.124 -10.762 1.00 0.00 O ATOM 0 H TYR A 94 4.609 -4.532 -5.949 1.00 0.00 H new ATOM 0 HA TYR A 94 7.388 -3.985 -6.098 1.00 0.00 H new ATOM 0 HB2 TYR A 94 5.826 -5.698 -7.301 1.00 0.00 H new ATOM 0 HB3 TYR A 94 5.486 -4.387 -8.414 1.00 0.00 H new ATOM 0 HD1 TYR A 94 7.413 -3.359 -9.698 1.00 0.00 H new ATOM 0 HD2 TYR A 94 7.806 -6.990 -7.519 1.00 0.00 H new ATOM 0 HE1 TYR A 94 9.391 -3.940 -11.035 1.00 0.00 H new ATOM 0 HE2 TYR A 94 9.801 -7.571 -8.831 1.00 0.00 H new ATOM 0 HH TYR A 94 11.177 -6.987 -10.459 1.00 0.00 H new ATOM 707 N ASN A 95 5.318 -1.796 -7.403 1.00 0.00 N ATOM 708 CA ASN A 95 5.183 -0.442 -7.936 1.00 0.00 C ATOM 709 C ASN A 95 5.836 0.573 -6.995 1.00 0.00 C ATOM 710 O ASN A 95 6.606 1.428 -7.425 1.00 0.00 O ATOM 711 CB ASN A 95 3.695 -0.108 -8.118 1.00 0.00 C ATOM 712 CG ASN A 95 3.441 1.117 -8.980 1.00 0.00 C ATOM 713 OD1 ASN A 95 4.265 2.025 -9.067 1.00 0.00 O ATOM 714 ND2 ASN A 95 2.282 1.151 -9.621 1.00 0.00 N ATOM 0 H ASN A 95 4.428 -2.264 -7.230 1.00 0.00 H new ATOM 0 HA ASN A 95 5.687 -0.391 -8.901 1.00 0.00 H new ATOM 0 HB2 ASN A 95 3.192 -0.966 -8.565 1.00 0.00 H new ATOM 0 HB3 ASN A 95 3.245 0.050 -7.138 1.00 0.00 H new ATOM 0 HD21 ASN A 95 2.049 1.950 -10.211 1.00 0.00 H new ATOM 0 HD22 ASN A 95 1.623 0.378 -9.524 1.00 0.00 H new ATOM 721 N PHE A 96 5.542 0.461 -5.707 1.00 0.00 N ATOM 722 CA PHE A 96 6.156 1.331 -4.710 1.00 0.00 C ATOM 723 C PHE A 96 7.631 0.988 -4.528 1.00 0.00 C ATOM 724 O PHE A 96 8.472 1.878 -4.384 1.00 0.00 O ATOM 725 CB PHE A 96 5.404 1.247 -3.376 1.00 0.00 C ATOM 726 CG PHE A 96 6.099 1.952 -2.242 1.00 0.00 C ATOM 727 CD1 PHE A 96 6.295 3.324 -2.282 1.00 0.00 C ATOM 728 CD2 PHE A 96 6.565 1.244 -1.142 1.00 0.00 C ATOM 729 CE1 PHE A 96 6.939 3.976 -1.247 1.00 0.00 C ATOM 730 CE2 PHE A 96 7.208 1.894 -0.106 1.00 0.00 C ATOM 731 CZ PHE A 96 7.395 3.260 -0.159 1.00 0.00 C ATOM 0 H PHE A 96 4.885 -0.221 -5.328 1.00 0.00 H new ATOM 0 HA PHE A 96 6.091 2.358 -5.068 1.00 0.00 H new ATOM 0 HB2 PHE A 96 4.409 1.675 -3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 96 5.269 0.198 -3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 96 5.941 3.890 -3.131 1.00 0.00 H new ATOM 0 HD2 PHE A 96 6.423 0.174 -1.096 1.00 0.00 H new ATOM 0 HE1 PHE A 96 7.085 5.045 -1.290 1.00 0.00 H new ATOM 0 HE2 PHE A 96 7.564 1.333 0.745 1.00 0.00 H new ATOM 0 HZ PHE A 96 7.898 3.768 0.650 1.00 0.00 H new ATOM 741 N LEU A 97 7.940 -0.303 -4.551 1.00 0.00 N ATOM 742 CA LEU A 97 9.312 -0.766 -4.398 1.00 0.00 C ATOM 743 C LEU A 97 10.212 -0.185 -5.484 1.00 0.00 C ATOM 744 O LEU A 97 11.290 0.316 -5.192 1.00 0.00 O ATOM 745 CB LEU A 97 9.357 -2.293 -4.427 1.00 0.00 C ATOM 746 CG LEU A 97 10.100 -2.932 -3.263 1.00 0.00 C ATOM 747 CD1 LEU A 97 9.372 -2.627 -1.968 1.00 0.00 C ATOM 748 CD2 LEU A 97 10.222 -4.430 -3.464 1.00 0.00 C ATOM 0 H LEU A 97 7.256 -1.049 -4.675 1.00 0.00 H new ATOM 0 HA LEU A 97 9.684 -0.419 -3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 97 8.335 -2.672 -4.440 1.00 0.00 H new ATOM 0 HB3 LEU A 97 9.827 -2.611 -5.358 1.00 0.00 H new ATOM 0 HG LEU A 97 11.106 -2.516 -3.214 1.00 0.00 H new ATOM 0 HD11 LEU A 97 9.905 -3.085 -1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 97 9.327 -1.548 -1.821 1.00 0.00 H new ATOM 0 HD13 LEU A 97 8.360 -3.029 -2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 97 10.756 -4.868 -2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 97 9.227 -4.870 -3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 97 10.770 -4.630 -4.385 1.00 0.00 H new ATOM 760 N GLN A 98 9.756 -0.232 -6.727 1.00 0.00 N ATOM 761 CA GLN A 98 10.513 0.339 -7.839 1.00 0.00 C ATOM 762 C GLN A 98 10.534 1.863 -7.750 1.00 0.00 C ATOM 763 O GLN A 98 11.530 2.502 -8.081 1.00 0.00 O ATOM 764 CB GLN A 98 9.925 -0.097 -9.184 1.00 0.00 C ATOM 765 CG GLN A 98 8.570 0.512 -9.476 1.00 0.00 C ATOM 766 CD GLN A 98 8.026 0.131 -10.832 1.00 0.00 C ATOM 767 OE1 GLN A 98 8.288 -0.960 -11.336 1.00 0.00 O ATOM 768 NE2 GLN A 98 7.274 1.033 -11.437 1.00 0.00 N ATOM 0 H GLN A 98 8.868 -0.658 -6.994 1.00 0.00 H new ATOM 0 HA GLN A 98 11.535 -0.033 -7.771 1.00 0.00 H new ATOM 0 HB2 GLN A 98 10.617 0.177 -9.980 1.00 0.00 H new ATOM 0 HB3 GLN A 98 9.837 -1.183 -9.198 1.00 0.00 H new ATOM 0 HG2 GLN A 98 7.864 0.197 -8.707 1.00 0.00 H new ATOM 0 HG3 GLN A 98 8.646 1.598 -9.414 1.00 0.00 H new ATOM 0 HE21 GLN A 98 7.082 1.925 -10.982 1.00 0.00 H new ATOM 0 HE22 GLN A 98 6.885 0.837 -12.359 1.00 0.00 H new ATOM 777 N LYS A 99 9.417 2.431 -7.303 1.00 0.00 N ATOM 778 CA LYS A 99 9.250 3.877 -7.212 1.00 0.00 C ATOM 779 C LYS A 99 10.263 4.484 -6.248 1.00 0.00 C ATOM 780 O LYS A 99 10.893 5.498 -6.555 1.00 0.00 O ATOM 781 CB LYS A 99 7.808 4.183 -6.762 1.00 0.00 C ATOM 782 CG LYS A 99 7.469 5.659 -6.576 1.00 0.00 C ATOM 783 CD LYS A 99 7.927 6.176 -5.222 1.00 0.00 C ATOM 784 CE LYS A 99 7.430 7.586 -4.956 1.00 0.00 C ATOM 785 NZ LYS A 99 8.009 8.139 -3.706 1.00 0.00 N ATOM 0 H LYS A 99 8.602 1.901 -6.994 1.00 0.00 H new ATOM 0 HA LYS A 99 9.428 4.325 -8.190 1.00 0.00 H new ATOM 0 HB2 LYS A 99 7.121 3.762 -7.496 1.00 0.00 H new ATOM 0 HB3 LYS A 99 7.624 3.666 -5.820 1.00 0.00 H new ATOM 0 HG2 LYS A 99 7.940 6.243 -7.367 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.393 5.800 -6.674 1.00 0.00 H new ATOM 0 HD2 LYS A 99 7.566 5.510 -4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 99 9.016 6.160 -5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 99 7.692 8.230 -5.796 1.00 0.00 H new ATOM 0 HE3 LYS A 99 6.342 7.582 -4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 7.649 9.103 -3.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 7.738 7.537 -2.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 9.046 8.165 -3.785 1.00 0.00 H new ATOM 799 N ASN A 100 10.430 3.856 -5.094 1.00 0.00 N ATOM 800 CA ASN A 100 11.322 4.389 -4.073 1.00 0.00 C ATOM 801 C ASN A 100 12.683 3.712 -4.154 1.00 0.00 C ATOM 802 O ASN A 100 13.623 4.087 -3.449 1.00 0.00 O ATOM 803 CB ASN A 100 10.733 4.197 -2.675 1.00 0.00 C ATOM 804 CG ASN A 100 11.145 5.297 -1.710 1.00 0.00 C ATOM 805 OD1 ASN A 100 10.431 6.284 -1.537 1.00 0.00 O ATOM 806 ND2 ASN A 100 12.302 5.144 -1.084 1.00 0.00 N ATOM 0 H ASN A 100 9.965 2.984 -4.841 1.00 0.00 H new ATOM 0 HA ASN A 100 11.440 5.457 -4.256 1.00 0.00 H new ATOM 0 HB2 ASN A 100 9.646 4.168 -2.744 1.00 0.00 H new ATOM 0 HB3 ASN A 100 11.053 3.233 -2.279 1.00 0.00 H new ATOM 0 HD21 ASN A 100 12.628 5.858 -0.433 1.00 0.00 H new ATOM 0 HD22 ASN A 100 12.867 4.312 -1.253 1.00 0.00 H new ATOM 813 N ASP A 101 12.761 2.704 -5.027 1.00 0.00 N ATOM 814 CA ASP A 101 13.971 1.897 -5.222 1.00 0.00 C ATOM 815 C ASP A 101 14.304 1.085 -3.972 1.00 0.00 C ATOM 816 O ASP A 101 15.440 1.088 -3.498 1.00 0.00 O ATOM 817 CB ASP A 101 15.171 2.763 -5.626 1.00 0.00 C ATOM 818 CG ASP A 101 15.059 3.308 -7.037 1.00 0.00 C ATOM 819 OD1 ASP A 101 15.426 2.592 -7.992 1.00 0.00 O ATOM 820 OD2 ASP A 101 14.620 4.464 -7.200 1.00 0.00 O ATOM 0 H ASP A 101 11.982 2.422 -5.623 1.00 0.00 H new ATOM 0 HA ASP A 101 13.762 1.205 -6.038 1.00 0.00 H new ATOM 0 HB2 ASP A 101 15.264 3.594 -4.927 1.00 0.00 H new ATOM 0 HB3 ASP A 101 16.083 2.172 -5.542 1.00 0.00 H new ATOM 825 N LEU A 102 13.303 0.388 -3.445 1.00 0.00 N ATOM 826 CA LEU A 102 13.488 -0.464 -2.279 1.00 0.00 C ATOM 827 C LEU A 102 14.007 -1.835 -2.690 1.00 0.00 C ATOM 828 O LEU A 102 14.086 -2.159 -3.878 1.00 0.00 O ATOM 829 CB LEU A 102 12.174 -0.647 -1.507 1.00 0.00 C ATOM 830 CG LEU A 102 11.558 0.605 -0.880 1.00 0.00 C ATOM 831 CD1 LEU A 102 12.556 1.744 -0.786 1.00 0.00 C ATOM 832 CD2 LEU A 102 10.324 1.020 -1.650 1.00 0.00 C ATOM 0 H LEU A 102 12.351 0.398 -3.810 1.00 0.00 H new ATOM 0 HA LEU A 102 14.216 0.029 -1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 102 11.440 -1.083 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 102 12.346 -1.374 -0.713 1.00 0.00 H new ATOM 0 HG LEU A 102 11.267 0.359 0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 102 12.076 2.612 -0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 102 13.402 1.437 -0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 102 12.908 2.002 -1.785 1.00 0.00 H new ATOM 0 HD21 LEU A 102 9.894 1.912 -1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 102 10.595 1.235 -2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 102 9.592 0.212 -1.627 1.00 0.00 H new ATOM 844 N ASN A 103 14.344 -2.637 -1.694 1.00 0.00 N ATOM 845 CA ASN A 103 14.834 -3.987 -1.917 1.00 0.00 C ATOM 846 C ASN A 103 13.660 -4.937 -2.122 1.00 0.00 C ATOM 847 O ASN A 103 12.638 -4.825 -1.443 1.00 0.00 O ATOM 848 CB ASN A 103 15.655 -4.442 -0.710 1.00 0.00 C ATOM 849 CG ASN A 103 16.472 -5.689 -0.991 1.00 0.00 C ATOM 850 OD1 ASN A 103 16.000 -6.806 -0.795 1.00 0.00 O ATOM 851 ND2 ASN A 103 17.699 -5.507 -1.455 1.00 0.00 N ATOM 0 H ASN A 103 14.286 -2.372 -0.711 1.00 0.00 H new ATOM 0 HA ASN A 103 15.463 -3.996 -2.808 1.00 0.00 H new ATOM 0 HB2 ASN A 103 16.323 -3.636 -0.406 1.00 0.00 H new ATOM 0 HB3 ASN A 103 14.985 -4.633 0.128 1.00 0.00 H new ATOM 0 HD21 ASN A 103 18.290 -6.312 -1.664 1.00 0.00 H new ATOM 0 HD22 ASN A 103 18.053 -4.562 -1.604 1.00 0.00 H new ATOM 858 N PRO A 104 13.797 -5.891 -3.059 1.00 0.00 N ATOM 859 CA PRO A 104 12.745 -6.867 -3.386 1.00 0.00 C ATOM 860 C PRO A 104 12.325 -7.715 -2.183 1.00 0.00 C ATOM 861 O PRO A 104 11.316 -8.423 -2.231 1.00 0.00 O ATOM 862 CB PRO A 104 13.391 -7.745 -4.460 1.00 0.00 C ATOM 863 CG PRO A 104 14.478 -6.905 -5.035 1.00 0.00 C ATOM 864 CD PRO A 104 14.994 -6.087 -3.892 1.00 0.00 C ATOM 0 HA PRO A 104 11.829 -6.374 -3.711 1.00 0.00 H new ATOM 0 HB2 PRO A 104 13.787 -8.666 -4.032 1.00 0.00 H new ATOM 0 HB3 PRO A 104 12.668 -8.033 -5.223 1.00 0.00 H new ATOM 0 HG2 PRO A 104 15.267 -7.523 -5.464 1.00 0.00 H new ATOM 0 HG3 PRO A 104 14.101 -6.268 -5.835 1.00 0.00 H new ATOM 0 HD2 PRO A 104 15.784 -6.606 -3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 104 15.410 -5.138 -4.230 1.00 0.00 H new ATOM 872 N MET A 105 13.106 -7.642 -1.112 1.00 0.00 N ATOM 873 CA MET A 105 12.771 -8.299 0.144 1.00 0.00 C ATOM 874 C MET A 105 11.536 -7.660 0.774 1.00 0.00 C ATOM 875 O MET A 105 10.780 -8.314 1.493 1.00 0.00 O ATOM 876 CB MET A 105 13.954 -8.219 1.114 1.00 0.00 C ATOM 877 CG MET A 105 13.647 -8.731 2.514 1.00 0.00 C ATOM 878 SD MET A 105 13.193 -10.475 2.539 1.00 0.00 S ATOM 879 CE MET A 105 14.719 -11.222 1.974 1.00 0.00 C ATOM 0 H MET A 105 13.986 -7.127 -1.090 1.00 0.00 H new ATOM 0 HA MET A 105 12.552 -9.346 -0.064 1.00 0.00 H new ATOM 0 HB2 MET A 105 14.786 -8.792 0.704 1.00 0.00 H new ATOM 0 HB3 MET A 105 14.284 -7.182 1.182 1.00 0.00 H new ATOM 0 HG2 MET A 105 14.519 -8.579 3.150 1.00 0.00 H new ATOM 0 HG3 MET A 105 12.834 -8.143 2.940 1.00 0.00 H new ATOM 0 HE1 MET A 105 14.730 -12.277 2.247 1.00 0.00 H new ATOM 0 HE2 MET A 105 14.791 -11.127 0.891 1.00 0.00 H new ATOM 0 HE3 MET A 105 15.565 -10.718 2.440 1.00 0.00 H new ATOM 889 N PHE A 106 11.310 -6.389 0.469 1.00 0.00 N ATOM 890 CA PHE A 106 10.239 -5.645 1.105 1.00 0.00 C ATOM 891 C PHE A 106 8.916 -5.946 0.422 1.00 0.00 C ATOM 892 O PHE A 106 7.852 -5.794 1.018 1.00 0.00 O ATOM 893 CB PHE A 106 10.532 -4.144 1.064 1.00 0.00 C ATOM 894 CG PHE A 106 11.726 -3.734 1.880 1.00 0.00 C ATOM 895 CD1 PHE A 106 11.714 -3.871 3.258 1.00 0.00 C ATOM 896 CD2 PHE A 106 12.862 -3.213 1.272 1.00 0.00 C ATOM 897 CE1 PHE A 106 12.806 -3.497 4.014 1.00 0.00 C ATOM 898 CE2 PHE A 106 13.956 -2.837 2.027 1.00 0.00 C ATOM 899 CZ PHE A 106 13.927 -2.980 3.399 1.00 0.00 C ATOM 0 H PHE A 106 11.852 -5.857 -0.211 1.00 0.00 H new ATOM 0 HA PHE A 106 10.172 -5.953 2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 106 10.691 -3.843 0.029 1.00 0.00 H new ATOM 0 HB3 PHE A 106 9.656 -3.603 1.422 1.00 0.00 H new ATOM 0 HD1 PHE A 106 10.840 -4.275 3.747 1.00 0.00 H new ATOM 0 HD2 PHE A 106 12.890 -3.101 0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 106 12.783 -3.609 5.088 1.00 0.00 H new ATOM 0 HE2 PHE A 106 14.833 -2.432 1.544 1.00 0.00 H new ATOM 0 HZ PHE A 106 14.782 -2.687 3.991 1.00 0.00 H new ATOM 909 N LEU A 107 9.016 -6.414 -0.817 1.00 0.00 N ATOM 910 CA LEU A 107 7.861 -6.702 -1.664 1.00 0.00 C ATOM 911 C LEU A 107 6.868 -7.639 -0.978 1.00 0.00 C ATOM 912 O LEU A 107 5.661 -7.410 -1.030 1.00 0.00 O ATOM 913 CB LEU A 107 8.359 -7.295 -2.994 1.00 0.00 C ATOM 914 CG LEU A 107 7.300 -7.840 -3.951 1.00 0.00 C ATOM 915 CD1 LEU A 107 6.266 -6.783 -4.260 1.00 0.00 C ATOM 916 CD2 LEU A 107 7.953 -8.298 -5.240 1.00 0.00 C ATOM 0 H LEU A 107 9.910 -6.607 -1.268 1.00 0.00 H new ATOM 0 HA LEU A 107 7.323 -5.773 -1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 107 8.924 -6.524 -3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 107 9.056 -8.101 -2.765 1.00 0.00 H new ATOM 0 HG LEU A 107 6.807 -8.685 -3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 107 5.521 -7.191 -4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 107 5.779 -6.470 -3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 107 6.751 -5.924 -4.724 1.00 0.00 H new ATOM 0 HD21 LEU A 107 7.191 -8.685 -5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 107 8.461 -7.456 -5.710 1.00 0.00 H new ATOM 0 HD23 LEU A 107 8.677 -9.083 -5.022 1.00 0.00 H new ATOM 928 N ASP A 108 7.375 -8.675 -0.321 1.00 0.00 N ATOM 929 CA ASP A 108 6.507 -9.629 0.364 1.00 0.00 C ATOM 930 C ASP A 108 5.771 -8.960 1.521 1.00 0.00 C ATOM 931 O ASP A 108 4.561 -9.114 1.670 1.00 0.00 O ATOM 932 CB ASP A 108 7.317 -10.822 0.881 1.00 0.00 C ATOM 933 CG ASP A 108 6.488 -11.757 1.744 1.00 0.00 C ATOM 934 OD1 ASP A 108 5.788 -12.629 1.187 1.00 0.00 O ATOM 935 OD2 ASP A 108 6.538 -11.630 2.985 1.00 0.00 O ATOM 0 H ASP A 108 8.372 -8.876 -0.247 1.00 0.00 H new ATOM 0 HA ASP A 108 5.771 -9.988 -0.356 1.00 0.00 H new ATOM 0 HB2 ASP A 108 7.721 -11.377 0.034 1.00 0.00 H new ATOM 0 HB3 ASP A 108 8.167 -10.457 1.458 1.00 0.00 H new ATOM 940 N GLN A 109 6.504 -8.175 2.300 1.00 0.00 N ATOM 941 CA GLN A 109 5.960 -7.529 3.485 1.00 0.00 C ATOM 942 C GLN A 109 4.819 -6.579 3.128 1.00 0.00 C ATOM 943 O GLN A 109 3.740 -6.627 3.728 1.00 0.00 O ATOM 944 CB GLN A 109 7.092 -6.776 4.198 1.00 0.00 C ATOM 945 CG GLN A 109 6.620 -5.706 5.165 1.00 0.00 C ATOM 946 CD GLN A 109 7.770 -5.006 5.866 1.00 0.00 C ATOM 947 OE1 GLN A 109 8.231 -5.443 6.921 1.00 0.00 O ATOM 948 NE2 GLN A 109 8.236 -3.910 5.288 1.00 0.00 N ATOM 0 H GLN A 109 7.488 -7.969 2.128 1.00 0.00 H new ATOM 0 HA GLN A 109 5.546 -8.289 4.148 1.00 0.00 H new ATOM 0 HB2 GLN A 109 7.705 -7.495 4.742 1.00 0.00 H new ATOM 0 HB3 GLN A 109 7.733 -6.313 3.448 1.00 0.00 H new ATOM 0 HG2 GLN A 109 6.026 -4.969 4.624 1.00 0.00 H new ATOM 0 HG3 GLN A 109 5.966 -6.158 5.910 1.00 0.00 H new ATOM 0 HE21 GLN A 109 7.826 -3.581 4.414 1.00 0.00 H new ATOM 0 HE22 GLN A 109 9.005 -3.395 5.717 1.00 0.00 H new ATOM 957 N VAL A 110 5.048 -5.734 2.136 1.00 0.00 N ATOM 958 CA VAL A 110 4.046 -4.768 1.726 1.00 0.00 C ATOM 959 C VAL A 110 2.861 -5.449 1.048 1.00 0.00 C ATOM 960 O VAL A 110 1.711 -5.146 1.360 1.00 0.00 O ATOM 961 CB VAL A 110 4.639 -3.676 0.813 1.00 0.00 C ATOM 962 CG1 VAL A 110 5.281 -2.598 1.649 1.00 0.00 C ATOM 963 CG2 VAL A 110 5.674 -4.246 -0.129 1.00 0.00 C ATOM 0 H VAL A 110 5.916 -5.698 1.602 1.00 0.00 H new ATOM 0 HA VAL A 110 3.687 -4.282 2.633 1.00 0.00 H new ATOM 0 HB VAL A 110 3.822 -3.259 0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.697 -1.831 0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 110 4.533 -2.151 2.303 1.00 0.00 H new ATOM 0 HG13 VAL A 110 6.078 -3.032 2.253 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.071 -3.449 -0.758 1.00 0.00 H new ATOM 0 HG22 VAL A 110 6.485 -4.692 0.448 1.00 0.00 H new ATOM 0 HG23 VAL A 110 5.214 -5.009 -0.757 1.00 0.00 H new ATOM 973 N ALA A 111 3.140 -6.395 0.156 1.00 0.00 N ATOM 974 CA ALA A 111 2.085 -7.087 -0.576 1.00 0.00 C ATOM 975 C ALA A 111 1.187 -7.887 0.364 1.00 0.00 C ATOM 976 O ALA A 111 -0.026 -7.931 0.180 1.00 0.00 O ATOM 977 CB ALA A 111 2.667 -7.995 -1.642 1.00 0.00 C ATOM 0 H ALA A 111 4.085 -6.699 -0.077 1.00 0.00 H new ATOM 0 HA ALA A 111 1.476 -6.326 -1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 111 1.859 -8.498 -2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 111 3.249 -7.402 -2.347 1.00 0.00 H new ATOM 0 HB3 ALA A 111 3.312 -8.739 -1.174 1.00 0.00 H new ATOM 983 N LYS A 112 1.784 -8.519 1.369 1.00 0.00 N ATOM 984 CA LYS A 112 1.020 -9.308 2.329 1.00 0.00 C ATOM 985 C LYS A 112 0.068 -8.432 3.136 1.00 0.00 C ATOM 986 O LYS A 112 -1.067 -8.831 3.404 1.00 0.00 O ATOM 987 CB LYS A 112 1.950 -10.097 3.255 1.00 0.00 C ATOM 988 CG LYS A 112 2.598 -11.287 2.567 1.00 0.00 C ATOM 989 CD LYS A 112 1.557 -12.286 2.086 1.00 0.00 C ATOM 990 CE LYS A 112 2.191 -13.420 1.297 1.00 0.00 C ATOM 991 NZ LYS A 112 3.128 -14.223 2.126 1.00 0.00 N ATOM 0 H LYS A 112 2.789 -8.501 1.540 1.00 0.00 H new ATOM 0 HA LYS A 112 0.419 -10.020 1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 112 2.728 -9.433 3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 112 1.384 -10.447 4.118 1.00 0.00 H new ATOM 0 HG2 LYS A 112 3.191 -10.941 1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 112 3.284 -11.778 3.257 1.00 0.00 H new ATOM 0 HD2 LYS A 112 1.020 -12.694 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 112 0.822 -11.775 1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 112 1.409 -14.069 0.904 1.00 0.00 H new ATOM 0 HE3 LYS A 112 2.726 -13.010 0.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 3.055 -15.226 1.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 4.101 -13.893 1.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 2.884 -14.113 3.131 1.00 0.00 H new ATOM 1005 N PHE A 113 0.516 -7.238 3.507 1.00 0.00 N ATOM 1006 CA PHE A 113 -0.349 -6.294 4.205 1.00 0.00 C ATOM 1007 C PHE A 113 -1.480 -5.857 3.273 1.00 0.00 C ATOM 1008 O PHE A 113 -2.649 -5.768 3.672 1.00 0.00 O ATOM 1009 CB PHE A 113 0.455 -5.078 4.676 1.00 0.00 C ATOM 1010 CG PHE A 113 -0.196 -4.322 5.802 1.00 0.00 C ATOM 1011 CD1 PHE A 113 -1.280 -3.490 5.568 1.00 0.00 C ATOM 1012 CD2 PHE A 113 0.281 -4.441 7.097 1.00 0.00 C ATOM 1013 CE1 PHE A 113 -1.874 -2.793 6.600 1.00 0.00 C ATOM 1014 CE2 PHE A 113 -0.311 -3.746 8.135 1.00 0.00 C ATOM 1015 CZ PHE A 113 -1.390 -2.920 7.885 1.00 0.00 C ATOM 0 H PHE A 113 1.464 -6.903 3.338 1.00 0.00 H new ATOM 0 HA PHE A 113 -0.775 -6.780 5.083 1.00 0.00 H new ATOM 0 HB2 PHE A 113 1.443 -5.409 4.996 1.00 0.00 H new ATOM 0 HB3 PHE A 113 0.602 -4.402 3.834 1.00 0.00 H new ATOM 0 HD1 PHE A 113 -1.665 -3.386 4.564 1.00 0.00 H new ATOM 0 HD2 PHE A 113 1.125 -5.084 7.298 1.00 0.00 H new ATOM 0 HE1 PHE A 113 -2.717 -2.148 6.402 1.00 0.00 H new ATOM 0 HE2 PHE A 113 0.070 -3.849 9.141 1.00 0.00 H new ATOM 0 HZ PHE A 113 -1.853 -2.375 8.694 1.00 0.00 H new ATOM 1025 N ILE A 114 -1.116 -5.620 2.012 1.00 0.00 N ATOM 1026 CA ILE A 114 -2.081 -5.275 0.980 1.00 0.00 C ATOM 1027 C ILE A 114 -3.154 -6.351 0.877 1.00 0.00 C ATOM 1028 O ILE A 114 -4.348 -6.056 0.809 1.00 0.00 O ATOM 1029 CB ILE A 114 -1.395 -5.145 -0.388 1.00 0.00 C ATOM 1030 CG1 ILE A 114 -0.487 -3.916 -0.425 1.00 0.00 C ATOM 1031 CG2 ILE A 114 -2.438 -5.076 -1.491 1.00 0.00 C ATOM 1032 CD1 ILE A 114 0.615 -4.022 -1.451 1.00 0.00 C ATOM 0 H ILE A 114 -0.151 -5.662 1.684 1.00 0.00 H new ATOM 0 HA ILE A 114 -2.531 -4.322 1.256 1.00 0.00 H new ATOM 0 HB ILE A 114 -0.774 -6.026 -0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 114 -1.090 -3.033 -0.638 1.00 0.00 H new ATOM 0 HG13 ILE A 114 -0.045 -3.769 0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 114 -1.941 -4.984 -2.457 1.00 0.00 H new ATOM 0 HG22 ILE A 114 -3.041 -5.984 -1.479 1.00 0.00 H new ATOM 0 HG23 ILE A 114 -3.081 -4.211 -1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 114 1.223 -3.118 -1.426 1.00 0.00 H new ATOM 0 HD12 ILE A 114 1.240 -4.886 -1.226 1.00 0.00 H new ATOM 0 HD13 ILE A 114 0.179 -4.139 -2.443 1.00 0.00 H new ATOM 1044 N ILE A 115 -2.706 -7.597 0.885 1.00 0.00 N ATOM 1045 CA ILE A 115 -3.591 -8.735 0.753 1.00 0.00 C ATOM 1046 C ILE A 115 -4.597 -8.782 1.882 1.00 0.00 C ATOM 1047 O ILE A 115 -5.780 -8.956 1.638 1.00 0.00 O ATOM 1048 CB ILE A 115 -2.801 -10.057 0.708 1.00 0.00 C ATOM 1049 CG1 ILE A 115 -2.135 -10.200 -0.651 1.00 0.00 C ATOM 1050 CG2 ILE A 115 -3.718 -11.241 0.982 1.00 0.00 C ATOM 1051 CD1 ILE A 115 -0.962 -11.149 -0.673 1.00 0.00 C ATOM 0 H ILE A 115 -1.721 -7.843 0.983 1.00 0.00 H new ATOM 0 HA ILE A 115 -4.126 -8.615 -0.189 1.00 0.00 H new ATOM 0 HB ILE A 115 -2.035 -10.041 1.483 1.00 0.00 H new ATOM 0 HG12 ILE A 115 -2.877 -10.542 -1.372 1.00 0.00 H new ATOM 0 HG13 ILE A 115 -1.798 -9.218 -0.982 1.00 0.00 H new ATOM 0 HG21 ILE A 115 -3.140 -12.165 0.946 1.00 0.00 H new ATOM 0 HG22 ILE A 115 -4.167 -11.133 1.969 1.00 0.00 H new ATOM 0 HG23 ILE A 115 -4.504 -11.275 0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 115 -0.547 -11.191 -1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 115 -0.197 -10.799 0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 115 -1.293 -12.144 -0.375 1.00 0.00 H new ATOM 1063 N ASP A 116 -4.134 -8.601 3.110 1.00 0.00 N ATOM 1064 CA ASP A 116 -5.017 -8.694 4.271 1.00 0.00 C ATOM 1065 C ASP A 116 -6.176 -7.710 4.145 1.00 0.00 C ATOM 1066 O ASP A 116 -7.309 -8.022 4.519 1.00 0.00 O ATOM 1067 CB ASP A 116 -4.254 -8.424 5.567 1.00 0.00 C ATOM 1068 CG ASP A 116 -4.949 -9.016 6.783 1.00 0.00 C ATOM 1069 OD1 ASP A 116 -6.159 -8.773 6.976 1.00 0.00 O ATOM 1070 OD2 ASP A 116 -4.287 -9.757 7.540 1.00 0.00 O ATOM 0 H ASP A 116 -3.161 -8.390 3.331 1.00 0.00 H new ATOM 0 HA ASP A 116 -5.411 -9.710 4.304 1.00 0.00 H new ATOM 0 HB2 ASP A 116 -3.250 -8.840 5.488 1.00 0.00 H new ATOM 0 HB3 ASP A 116 -4.143 -7.348 5.703 1.00 0.00 H new ATOM 1075 N ASN A 117 -5.886 -6.536 3.585 1.00 0.00 N ATOM 1076 CA ASN A 117 -6.891 -5.489 3.412 1.00 0.00 C ATOM 1077 C ASN A 117 -8.073 -5.965 2.558 1.00 0.00 C ATOM 1078 O ASN A 117 -9.230 -5.674 2.872 1.00 0.00 O ATOM 1079 CB ASN A 117 -6.252 -4.239 2.788 1.00 0.00 C ATOM 1080 CG ASN A 117 -7.271 -3.171 2.428 1.00 0.00 C ATOM 1081 OD1 ASN A 117 -7.700 -3.156 1.174 1.00 0.00 O flip ATOM 1082 ND2 ASN A 117 -7.656 -2.350 3.264 1.00 0.00 N flip ATOM 0 H ASN A 117 -4.958 -6.286 3.242 1.00 0.00 H new ATOM 0 HA ASN A 117 -7.280 -5.240 4.399 1.00 0.00 H new ATOM 0 HB2 ASN A 117 -5.526 -3.821 3.486 1.00 0.00 H new ATOM 0 HB3 ASN A 117 -5.703 -4.527 1.892 1.00 0.00 H new ATOM 0 HD21 ASN A 117 -7.304 -2.392 4.220 1.00 0.00 H new ATOM 0 HD22 ASN A 117 -8.327 -1.629 2.999 1.00 0.00 H new ATOM 1089 N THR A 118 -7.789 -6.701 1.487 1.00 0.00 N ATOM 1090 CA THR A 118 -8.841 -7.173 0.593 1.00 0.00 C ATOM 1091 C THR A 118 -9.249 -8.616 0.897 1.00 0.00 C ATOM 1092 O THR A 118 -10.419 -8.980 0.745 1.00 0.00 O ATOM 1093 CB THR A 118 -8.414 -7.049 -0.880 1.00 0.00 C ATOM 1094 OG1 THR A 118 -7.029 -7.398 -1.021 1.00 0.00 O ATOM 1095 CG2 THR A 118 -8.649 -5.636 -1.389 1.00 0.00 C ATOM 0 H THR A 118 -6.846 -6.982 1.219 1.00 0.00 H new ATOM 0 HA THR A 118 -9.708 -6.535 0.766 1.00 0.00 H new ATOM 0 HB THR A 118 -9.018 -7.735 -1.474 1.00 0.00 H new ATOM 0 HG1 THR A 118 -6.766 -7.318 -1.962 1.00 0.00 H new ATOM 0 HG21 THR A 118 -8.341 -5.569 -2.432 1.00 0.00 H new ATOM 0 HG22 THR A 118 -9.708 -5.391 -1.307 1.00 0.00 H new ATOM 0 HG23 THR A 118 -8.067 -4.933 -0.793 1.00 0.00 H new