USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 407 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 57 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 58 ASN : amide:sc= -0.307 K(o=-0.31,f=-3.3!) USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= -2.54 (180deg=-2.68) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0665 F(o=-0.6,f=-0.066) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0163 F(o=-1.2,f=-0.016) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.676 K(o=-0.68,f=-2.6) USER MOD Single : A 26 SER OG : rot 55:sc= 0.714 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN :FLIP amide:sc= -0.188 F(o=-1.1,f=-0.19) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0339 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.128 -4.594 0.402 1.00 0.00 N ATOM 117 CA LEU A 9 -10.560 -3.378 0.965 1.00 0.00 C ATOM 118 C LEU A 9 -9.610 -2.734 -0.038 1.00 0.00 C ATOM 119 O LEU A 9 -8.491 -3.204 -0.239 1.00 0.00 O ATOM 120 CB LEU A 9 -9.828 -3.692 2.279 1.00 0.00 C ATOM 121 CG LEU A 9 -9.427 -2.483 3.136 1.00 0.00 C ATOM 122 CD1 LEU A 9 -8.195 -1.802 2.564 1.00 0.00 C ATOM 123 CD2 LEU A 9 -10.577 -1.491 3.257 1.00 0.00 C ATOM 0 HA LEU A 9 -11.366 -2.677 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.465 -4.342 2.879 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.927 -4.259 2.043 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.187 -2.847 4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.929 -0.948 3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.365 -2.509 2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.406 -1.460 1.551 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.265 -0.645 3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.858 -1.137 2.265 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.432 -1.980 3.723 1.00 0.00 H new ATOM 135 N VAL A 10 -10.071 -1.660 -0.673 1.00 0.00 N ATOM 136 CA VAL A 10 -9.269 -0.950 -1.664 1.00 0.00 C ATOM 137 C VAL A 10 -8.763 0.377 -1.108 1.00 0.00 C ATOM 138 O VAL A 10 -9.397 0.978 -0.243 1.00 0.00 O ATOM 139 CB VAL A 10 -10.083 -0.685 -2.947 1.00 0.00 C ATOM 140 CG1 VAL A 10 -9.213 -0.044 -4.016 1.00 0.00 C ATOM 141 CG2 VAL A 10 -10.706 -1.974 -3.461 1.00 0.00 C ATOM 0 H VAL A 10 -10.997 -1.262 -0.518 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.417 -1.585 -1.906 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.886 0.010 -2.703 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.808 0.134 -4.912 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.822 0.904 -3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.384 -0.709 -4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.276 -1.767 -4.367 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.919 -2.694 -3.685 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.370 -2.386 -2.701 1.00 0.00 H new ATOM 151 N VAL A 11 -7.614 0.825 -1.606 1.00 0.00 N ATOM 152 CA VAL A 11 -7.025 2.084 -1.162 1.00 0.00 C ATOM 153 C VAL A 11 -6.658 2.968 -2.348 1.00 0.00 C ATOM 154 O VAL A 11 -6.714 2.534 -3.499 1.00 0.00 O ATOM 155 CB VAL A 11 -5.766 1.853 -0.305 1.00 0.00 C ATOM 156 CG1 VAL A 11 -6.151 1.410 1.097 1.00 0.00 C ATOM 157 CG2 VAL A 11 -4.853 0.830 -0.964 1.00 0.00 C ATOM 0 H VAL A 11 -7.072 0.334 -2.318 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.780 2.583 -0.555 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.222 2.794 -0.227 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.250 1.251 1.689 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.763 2.180 1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.717 0.480 1.042 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.969 0.679 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.385 -0.115 -1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.550 1.192 -1.947 1.00 0.00 H new ATOM 167 N ARG A 12 -6.281 4.209 -2.058 1.00 0.00 N ATOM 168 CA ARG A 12 -5.903 5.156 -3.101 1.00 0.00 C ATOM 169 C ARG A 12 -4.590 5.851 -2.757 1.00 0.00 C ATOM 170 O ARG A 12 -4.367 6.247 -1.613 1.00 0.00 O ATOM 171 CB ARG A 12 -7.003 6.200 -3.300 1.00 0.00 C ATOM 172 CG ARG A 12 -6.813 7.047 -4.548 1.00 0.00 C ATOM 173 CD ARG A 12 -7.677 8.296 -4.514 1.00 0.00 C ATOM 174 NE ARG A 12 -7.251 9.224 -3.469 1.00 0.00 N ATOM 175 CZ ARG A 12 -7.372 10.545 -3.559 1.00 0.00 C ATOM 176 NH1 ARG A 12 -7.914 11.094 -4.639 1.00 0.00 N ATOM 177 NH2 ARG A 12 -6.952 11.320 -2.570 1.00 0.00 N ATOM 0 H ARG A 12 -6.229 4.582 -1.110 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.769 4.597 -4.027 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.967 5.695 -3.356 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.036 6.853 -2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.765 7.332 -4.639 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.061 6.457 -5.430 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.633 8.794 -5.482 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.717 8.014 -4.348 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.837 8.836 -2.621 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.239 10.502 -5.403 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.005 12.108 -4.705 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.535 10.903 -1.738 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.046 12.333 -2.641 1.00 0.00 H new ATOM 191 N ALA A 13 -3.724 5.994 -3.756 1.00 0.00 N ATOM 192 CA ALA A 13 -2.434 6.644 -3.564 1.00 0.00 C ATOM 193 C ALA A 13 -2.606 8.085 -3.097 1.00 0.00 C ATOM 194 O ALA A 13 -3.278 8.884 -3.752 1.00 0.00 O ATOM 195 CB ALA A 13 -1.624 6.601 -4.850 1.00 0.00 C ATOM 0 H ALA A 13 -3.894 5.668 -4.707 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.896 6.100 -2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.663 7.090 -4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.459 5.564 -5.142 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.168 7.118 -5.640 1.00 0.00 H new ATOM 201 N LYS A 14 -1.996 8.412 -1.964 1.00 0.00 N ATOM 202 CA LYS A 14 -2.077 9.759 -1.410 1.00 0.00 C ATOM 203 C LYS A 14 -0.879 10.592 -1.854 1.00 0.00 C ATOM 204 O LYS A 14 -1.030 11.590 -2.560 1.00 0.00 O ATOM 205 CB LYS A 14 -2.132 9.707 0.118 1.00 0.00 C ATOM 206 CG LYS A 14 -3.263 8.847 0.661 1.00 0.00 C ATOM 207 CD LYS A 14 -3.194 8.725 2.175 1.00 0.00 C ATOM 208 CE LYS A 14 -3.468 10.056 2.860 1.00 0.00 C ATOM 209 NZ LYS A 14 -4.825 10.578 2.540 1.00 0.00 N ATOM 0 H LYS A 14 -1.439 7.762 -1.410 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.990 10.225 -1.782 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.183 9.324 0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.241 10.721 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.221 9.280 0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.214 7.855 0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.919 7.985 2.514 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.208 8.362 2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.371 9.935 3.939 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.717 10.784 2.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.916 11.550 2.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.964 10.574 1.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.544 9.975 2.989 1.00 0.00 H new ATOM 223 N PHE A 15 0.312 10.173 -1.434 1.00 0.00 N ATOM 224 CA PHE A 15 1.540 10.873 -1.788 1.00 0.00 C ATOM 225 C PHE A 15 2.285 10.131 -2.894 1.00 0.00 C ATOM 226 O PHE A 15 1.962 8.986 -3.211 1.00 0.00 O ATOM 227 CB PHE A 15 2.446 11.018 -0.562 1.00 0.00 C ATOM 228 CG PHE A 15 1.740 11.529 0.663 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.030 12.719 0.628 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.787 10.815 1.851 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.381 13.189 1.754 1.00 0.00 C ATOM 232 CE2 PHE A 15 1.139 11.280 2.980 1.00 0.00 C ATOM 233 CZ PHE A 15 0.436 12.468 2.931 1.00 0.00 C ATOM 0 H PHE A 15 0.451 9.350 -0.847 1.00 0.00 H new ATOM 0 HA PHE A 15 1.270 11.865 -2.151 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.891 10.049 -0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.265 11.695 -0.806 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.983 13.286 -0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.336 9.886 1.895 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.168 14.118 1.714 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.182 10.715 3.899 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.070 12.833 3.812 1.00 0.00 H new ATOM 243 N ASN A 16 3.281 10.789 -3.476 1.00 0.00 N ATOM 244 CA ASN A 16 4.075 10.188 -4.543 1.00 0.00 C ATOM 245 C ASN A 16 5.053 9.163 -3.976 1.00 0.00 C ATOM 246 O ASN A 16 5.608 9.352 -2.894 1.00 0.00 O ATOM 247 CB ASN A 16 4.836 11.269 -5.312 1.00 0.00 C ATOM 248 CG ASN A 16 5.730 12.100 -4.413 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.183 13.185 -3.877 1.00 0.00 O flip ATOM 250 ND2 ASN A 16 6.896 11.769 -4.202 1.00 0.00 N flip ATOM 0 H ASN A 16 3.558 11.739 -3.228 1.00 0.00 H new ATOM 0 HA ASN A 16 3.397 9.678 -5.227 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.441 10.800 -6.088 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.123 11.923 -5.815 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.273 10.927 -4.636 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.485 12.337 -3.593 1.00 0.00 H new ATOM 257 N PHE A 17 5.259 8.077 -4.717 1.00 0.00 N ATOM 258 CA PHE A 17 6.171 7.021 -4.287 1.00 0.00 C ATOM 259 C PHE A 17 6.939 6.454 -5.477 1.00 0.00 C ATOM 260 O PHE A 17 6.397 6.334 -6.576 1.00 0.00 O ATOM 261 CB PHE A 17 5.390 5.904 -3.589 1.00 0.00 C ATOM 262 CG PHE A 17 6.259 4.924 -2.851 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.765 5.236 -1.599 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.564 3.692 -3.406 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.560 4.336 -0.915 1.00 0.00 C ATOM 266 CE2 PHE A 17 7.359 2.789 -2.726 1.00 0.00 C ATOM 267 CZ PHE A 17 7.858 3.111 -1.479 1.00 0.00 C ATOM 0 H PHE A 17 4.808 7.906 -5.616 1.00 0.00 H new ATOM 0 HA PHE A 17 6.887 7.449 -3.585 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.685 6.350 -2.887 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.802 5.366 -4.332 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.536 6.193 -1.153 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.176 3.434 -4.381 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.948 4.590 0.060 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.590 1.832 -3.170 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.480 2.407 -0.946 1.00 0.00 H new ATOM 277 N GLN A 18 8.204 6.111 -5.252 1.00 0.00 N ATOM 278 CA GLN A 18 9.046 5.558 -6.307 1.00 0.00 C ATOM 279 C GLN A 18 9.578 4.185 -5.914 1.00 0.00 C ATOM 280 O GLN A 18 10.277 4.044 -4.909 1.00 0.00 O ATOM 281 CB GLN A 18 10.211 6.503 -6.607 1.00 0.00 C ATOM 282 CG GLN A 18 9.772 7.879 -7.081 1.00 0.00 C ATOM 283 CD GLN A 18 10.940 8.820 -7.313 1.00 0.00 C ATOM 284 OE1 GLN A 18 12.002 8.651 -6.534 1.00 0.00 O flip ATOM 285 NE2 GLN A 18 10.885 9.691 -8.181 1.00 0.00 N flip ATOM 0 H GLN A 18 8.668 6.206 -4.349 1.00 0.00 H new ATOM 0 HA GLN A 18 8.437 5.448 -7.204 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.818 6.614 -5.709 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.847 6.052 -7.368 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.205 7.776 -8.006 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.100 8.316 -6.342 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.048 9.785 -8.757 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.676 10.319 -8.324 1.00 0.00 H new ATOM 294 N GLN A 19 9.245 3.173 -6.710 1.00 0.00 N ATOM 295 CA GLN A 19 9.691 1.811 -6.443 1.00 0.00 C ATOM 296 C GLN A 19 11.173 1.652 -6.762 1.00 0.00 C ATOM 297 O GLN A 19 11.720 2.373 -7.596 1.00 0.00 O ATOM 298 CB GLN A 19 8.873 0.810 -7.264 1.00 0.00 C ATOM 299 CG GLN A 19 9.035 0.977 -8.765 1.00 0.00 C ATOM 300 CD GLN A 19 8.261 -0.059 -9.557 1.00 0.00 C ATOM 301 OE1 GLN A 19 7.092 0.139 -9.886 1.00 0.00 O ATOM 302 NE2 GLN A 19 8.914 -1.173 -9.872 1.00 0.00 N ATOM 0 H GLN A 19 8.668 3.271 -7.545 1.00 0.00 H new ATOM 0 HA GLN A 19 9.540 1.610 -5.382 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.168 -0.202 -6.986 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.819 0.917 -7.007 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.700 1.973 -9.054 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.092 0.909 -9.022 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.883 -1.296 -9.579 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.446 -1.905 -10.407 1.00 0.00 H new ATOM 311 N THR A 20 11.817 0.702 -6.091 1.00 0.00 N ATOM 312 CA THR A 20 13.235 0.442 -6.305 1.00 0.00 C ATOM 313 C THR A 20 13.444 -0.913 -6.972 1.00 0.00 C ATOM 314 O THR A 20 14.500 -1.179 -7.543 1.00 0.00 O ATOM 315 CB THR A 20 14.017 0.478 -4.978 1.00 0.00 C ATOM 316 OG1 THR A 20 13.474 -0.481 -4.063 1.00 0.00 O ATOM 317 CG2 THR A 20 13.964 1.865 -4.357 1.00 0.00 C ATOM 0 H THR A 20 11.378 0.100 -5.394 1.00 0.00 H new ATOM 0 HA THR A 20 13.611 1.229 -6.959 1.00 0.00 H new ATOM 0 HB THR A 20 15.058 0.230 -5.188 1.00 0.00 H new ATOM 0 HG1 THR A 20 13.978 -0.453 -3.223 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.523 1.866 -3.421 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.404 2.588 -5.044 1.00 0.00 H new ATOM 0 HG23 THR A 20 12.927 2.136 -4.161 1.00 0.00 H new ATOM 325 N ASN A 21 12.421 -1.762 -6.899 1.00 0.00 N ATOM 326 CA ASN A 21 12.478 -3.095 -7.491 1.00 0.00 C ATOM 327 C ASN A 21 11.083 -3.561 -7.897 1.00 0.00 C ATOM 328 O ASN A 21 10.080 -3.004 -7.453 1.00 0.00 O ATOM 329 CB ASN A 21 13.090 -4.094 -6.504 1.00 0.00 C ATOM 330 CG ASN A 21 14.593 -3.944 -6.375 1.00 0.00 C ATOM 331 OD1 ASN A 21 15.283 -3.623 -7.343 1.00 0.00 O ATOM 332 ND2 ASN A 21 15.108 -4.175 -5.174 1.00 0.00 N ATOM 0 H ASN A 21 11.539 -1.548 -6.433 1.00 0.00 H new ATOM 0 HA ASN A 21 13.106 -3.045 -8.380 1.00 0.00 H new ATOM 0 HB2 ASN A 21 12.630 -3.959 -5.525 1.00 0.00 H new ATOM 0 HB3 ASN A 21 12.857 -5.108 -6.828 1.00 0.00 H new ATOM 0 HD21 ASN A 21 16.113 -4.089 -5.025 1.00 0.00 H new ATOM 0 HD22 ASN A 21 14.498 -4.439 -4.400 1.00 0.00 H new ATOM 339 N GLU A 22 11.027 -4.585 -8.741 1.00 0.00 N ATOM 340 CA GLU A 22 9.753 -5.123 -9.204 1.00 0.00 C ATOM 341 C GLU A 22 8.997 -5.789 -8.059 1.00 0.00 C ATOM 342 O GLU A 22 7.786 -5.995 -8.140 1.00 0.00 O ATOM 343 CB GLU A 22 9.980 -6.126 -10.338 1.00 0.00 C ATOM 344 CG GLU A 22 10.602 -5.507 -11.580 1.00 0.00 C ATOM 345 CD GLU A 22 9.722 -4.443 -12.205 1.00 0.00 C ATOM 346 OE1 GLU A 22 9.854 -3.261 -11.823 1.00 0.00 O ATOM 347 OE2 GLU A 22 8.899 -4.790 -13.078 1.00 0.00 O ATOM 0 H GLU A 22 11.848 -5.059 -9.118 1.00 0.00 H new ATOM 0 HA GLU A 22 9.151 -4.295 -9.579 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.625 -6.928 -9.979 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.026 -6.580 -10.607 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.566 -5.069 -11.319 1.00 0.00 H new ATOM 0 HG3 GLU A 22 10.796 -6.290 -12.313 1.00 0.00 H new ATOM 354 N ASP A 23 9.719 -6.124 -6.993 1.00 0.00 N ATOM 355 CA ASP A 23 9.112 -6.757 -5.828 1.00 0.00 C ATOM 356 C ASP A 23 8.320 -5.738 -5.019 1.00 0.00 C ATOM 357 O ASP A 23 7.509 -6.100 -4.166 1.00 0.00 O ATOM 358 CB ASP A 23 10.185 -7.400 -4.946 1.00 0.00 C ATOM 359 CG ASP A 23 10.987 -8.456 -5.681 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.962 -8.088 -6.369 1.00 0.00 O ATOM 361 OD2 ASP A 23 10.641 -9.650 -5.568 1.00 0.00 O ATOM 0 H ASP A 23 10.724 -5.968 -6.913 1.00 0.00 H new ATOM 0 HA ASP A 23 8.433 -7.534 -6.179 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.860 -6.627 -4.579 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.711 -7.850 -4.074 1.00 0.00 H new ATOM 366 N GLU A 24 8.563 -4.460 -5.295 1.00 0.00 N ATOM 367 CA GLU A 24 7.876 -3.379 -4.599 1.00 0.00 C ATOM 368 C GLU A 24 6.672 -2.909 -5.413 1.00 0.00 C ATOM 369 O GLU A 24 6.254 -3.583 -6.355 1.00 0.00 O ATOM 370 CB GLU A 24 8.842 -2.217 -4.352 1.00 0.00 C ATOM 371 CG GLU A 24 8.543 -1.429 -3.086 1.00 0.00 C ATOM 372 CD GLU A 24 9.623 -0.416 -2.761 1.00 0.00 C ATOM 373 OE1 GLU A 24 9.585 0.695 -3.328 1.00 0.00 O ATOM 374 OE2 GLU A 24 10.507 -0.735 -1.938 1.00 0.00 O ATOM 0 H GLU A 24 9.233 -4.148 -5.998 1.00 0.00 H new ATOM 0 HA GLU A 24 7.520 -3.747 -3.637 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.858 -2.607 -4.294 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.808 -1.541 -5.206 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.589 -0.914 -3.200 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.434 -2.120 -2.250 1.00 0.00 H new ATOM 381 N LEU A 25 6.117 -1.756 -5.051 1.00 0.00 N ATOM 382 CA LEU A 25 4.958 -1.218 -5.755 1.00 0.00 C ATOM 383 C LEU A 25 4.965 0.308 -5.735 1.00 0.00 C ATOM 384 O LEU A 25 4.886 0.926 -4.673 1.00 0.00 O ATOM 385 CB LEU A 25 3.668 -1.745 -5.121 1.00 0.00 C ATOM 386 CG LEU A 25 2.465 -1.852 -6.064 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.316 -2.581 -5.382 1.00 0.00 C ATOM 388 CD2 LEU A 25 2.015 -0.473 -6.522 1.00 0.00 C ATOM 0 H LEU A 25 6.449 -1.179 -4.278 1.00 0.00 H new ATOM 0 HA LEU A 25 5.008 -1.545 -6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.867 -2.731 -4.701 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.399 -1.093 -4.290 1.00 0.00 H new ATOM 0 HG LEU A 25 2.770 -2.424 -6.940 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.470 -2.648 -6.066 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.637 -3.585 -5.102 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.017 -2.033 -4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.160 -0.573 -7.191 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.730 0.123 -5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.832 0.020 -7.049 1.00 0.00 H new ATOM 400 N SER A 26 5.061 0.909 -6.918 1.00 0.00 N ATOM 401 CA SER A 26 5.069 2.363 -7.043 1.00 0.00 C ATOM 402 C SER A 26 3.668 2.885 -7.335 1.00 0.00 C ATOM 403 O SER A 26 2.817 2.153 -7.841 1.00 0.00 O ATOM 404 CB SER A 26 6.025 2.797 -8.155 1.00 0.00 C ATOM 405 OG SER A 26 5.997 4.203 -8.332 1.00 0.00 O ATOM 0 H SER A 26 5.134 0.410 -7.805 1.00 0.00 H new ATOM 0 HA SER A 26 5.410 2.783 -6.097 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.039 2.478 -7.912 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.750 2.304 -9.088 1.00 0.00 H new ATOM 0 HG SER A 26 6.185 4.644 -7.477 1.00 0.00 H new ATOM 411 N PHE A 27 3.431 4.155 -7.022 1.00 0.00 N ATOM 412 CA PHE A 27 2.127 4.761 -7.256 1.00 0.00 C ATOM 413 C PHE A 27 2.199 6.283 -7.204 1.00 0.00 C ATOM 414 O PHE A 27 3.110 6.855 -6.605 1.00 0.00 O ATOM 415 CB PHE A 27 1.110 4.250 -6.231 1.00 0.00 C ATOM 416 CG PHE A 27 1.580 4.353 -4.805 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.636 5.582 -4.163 1.00 0.00 C ATOM 418 CD2 PHE A 27 1.961 3.219 -4.104 1.00 0.00 C ATOM 419 CE1 PHE A 27 2.062 5.676 -2.853 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.389 3.308 -2.793 1.00 0.00 C ATOM 421 CZ PHE A 27 2.440 4.538 -2.166 1.00 0.00 C ATOM 0 H PHE A 27 4.122 4.781 -6.608 1.00 0.00 H new ATOM 0 HA PHE A 27 1.805 4.473 -8.257 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.184 4.814 -6.340 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.877 3.209 -6.453 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.343 6.475 -4.694 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.923 2.254 -4.588 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.100 6.639 -2.365 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.683 2.417 -2.259 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.774 4.610 -1.142 1.00 0.00 H new ATOM 431 N SER A 28 1.227 6.928 -7.839 1.00 0.00 N ATOM 432 CA SER A 28 1.157 8.383 -7.870 1.00 0.00 C ATOM 433 C SER A 28 -0.237 8.855 -7.472 1.00 0.00 C ATOM 434 O SER A 28 -1.210 8.115 -7.616 1.00 0.00 O ATOM 435 CB SER A 28 1.507 8.901 -9.267 1.00 0.00 C ATOM 436 OG SER A 28 2.814 8.504 -9.645 1.00 0.00 O ATOM 0 H SER A 28 0.472 6.462 -8.342 1.00 0.00 H new ATOM 0 HA SER A 28 1.879 8.780 -7.156 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.785 8.522 -9.990 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.435 9.988 -9.284 1.00 0.00 H new ATOM 0 HG SER A 28 3.013 8.846 -10.542 1.00 0.00 H new ATOM 442 N LYS A 29 -0.323 10.080 -6.958 1.00 0.00 N ATOM 443 CA LYS A 29 -1.601 10.653 -6.536 1.00 0.00 C ATOM 444 C LYS A 29 -2.688 10.418 -7.583 1.00 0.00 C ATOM 445 O LYS A 29 -2.764 11.131 -8.584 1.00 0.00 O ATOM 446 CB LYS A 29 -1.448 12.152 -6.269 1.00 0.00 C ATOM 447 CG LYS A 29 -2.711 12.807 -5.731 1.00 0.00 C ATOM 448 CD LYS A 29 -2.486 14.276 -5.405 1.00 0.00 C ATOM 449 CE LYS A 29 -1.499 14.452 -4.261 1.00 0.00 C ATOM 450 NZ LYS A 29 -1.339 15.883 -3.881 1.00 0.00 N ATOM 0 H LYS A 29 0.478 10.697 -6.823 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.903 10.153 -5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.638 12.305 -5.556 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.157 12.649 -7.194 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.510 12.715 -6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.041 12.281 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.114 14.793 -6.290 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.436 14.740 -5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.840 13.883 -3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.531 14.043 -4.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.658 15.960 -3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.989 16.422 -4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.257 16.267 -3.580 1.00 0.00 H new ATOM 464 N GLY A 30 -3.524 9.410 -7.346 1.00 0.00 N ATOM 465 CA GLY A 30 -4.595 9.098 -8.275 1.00 0.00 C ATOM 466 C GLY A 30 -4.723 7.611 -8.542 1.00 0.00 C ATOM 467 O GLY A 30 -5.827 7.064 -8.532 1.00 0.00 O ATOM 0 H GLY A 30 -3.478 8.804 -6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.537 9.474 -7.876 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.417 9.618 -9.216 1.00 0.00 H new ATOM 471 N ASP A 31 -3.591 6.954 -8.784 1.00 0.00 N ATOM 472 CA ASP A 31 -3.579 5.520 -9.059 1.00 0.00 C ATOM 473 C ASP A 31 -4.192 4.730 -7.906 1.00 0.00 C ATOM 474 O ASP A 31 -3.745 4.831 -6.763 1.00 0.00 O ATOM 475 CB ASP A 31 -2.149 5.040 -9.319 1.00 0.00 C ATOM 476 CG ASP A 31 -1.498 5.761 -10.482 1.00 0.00 C ATOM 477 OD1 ASP A 31 -0.868 6.814 -10.250 1.00 0.00 O ATOM 478 OD2 ASP A 31 -1.619 5.273 -11.626 1.00 0.00 O ATOM 0 H ASP A 31 -2.670 7.392 -8.795 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.183 5.346 -9.950 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.550 5.190 -8.421 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.159 3.969 -9.520 1.00 0.00 H new ATOM 483 N VAL A 32 -5.220 3.946 -8.218 1.00 0.00 N ATOM 484 CA VAL A 32 -5.901 3.130 -7.216 1.00 0.00 C ATOM 485 C VAL A 32 -5.304 1.729 -7.178 1.00 0.00 C ATOM 486 O VAL A 32 -4.914 1.192 -8.211 1.00 0.00 O ATOM 487 CB VAL A 32 -7.412 3.031 -7.505 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.117 2.237 -6.413 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.021 4.418 -7.643 1.00 0.00 C ATOM 0 H VAL A 32 -5.601 3.858 -9.160 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.762 3.614 -6.249 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.548 2.503 -8.449 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.182 2.179 -6.636 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.700 1.231 -6.368 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.974 2.732 -5.453 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.088 4.328 -7.847 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.874 4.974 -6.717 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.538 4.947 -8.464 1.00 0.00 H new ATOM 499 N ILE A 33 -5.240 1.133 -5.991 1.00 0.00 N ATOM 500 CA ILE A 33 -4.670 -0.203 -5.848 1.00 0.00 C ATOM 501 C ILE A 33 -5.579 -1.125 -5.041 1.00 0.00 C ATOM 502 O ILE A 33 -6.140 -0.726 -4.020 1.00 0.00 O ATOM 503 CB ILE A 33 -3.286 -0.149 -5.170 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.369 0.827 -5.910 1.00 0.00 C ATOM 505 CG2 ILE A 33 -2.665 -1.538 -5.125 1.00 0.00 C ATOM 506 CD1 ILE A 33 -1.037 1.050 -5.223 1.00 0.00 C ATOM 0 H ILE A 33 -5.573 1.549 -5.121 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.567 -0.604 -6.856 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.412 0.205 -4.147 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.190 0.451 -6.917 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.880 1.784 -6.013 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.688 -1.485 -4.644 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.312 -2.208 -4.559 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.549 -1.918 -6.140 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.441 1.753 -5.805 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.206 1.456 -4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.505 0.102 -5.144 1.00 0.00 H new ATOM 518 N HIS A 34 -5.717 -2.362 -5.512 1.00 0.00 N ATOM 519 CA HIS A 34 -6.546 -3.354 -4.839 1.00 0.00 C ATOM 520 C HIS A 34 -5.707 -4.176 -3.866 1.00 0.00 C ATOM 521 O HIS A 34 -4.793 -4.893 -4.273 1.00 0.00 O ATOM 522 CB HIS A 34 -7.207 -4.277 -5.864 1.00 0.00 C ATOM 523 CG HIS A 34 -8.083 -3.556 -6.841 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.643 -3.136 -8.078 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.382 -3.184 -6.758 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.633 -2.534 -8.714 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.698 -2.551 -7.935 1.00 0.00 N ATOM 0 H HIS A 34 -5.263 -2.700 -6.360 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.323 -2.832 -4.280 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.432 -4.814 -6.411 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.801 -5.024 -5.338 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.045 -3.353 -5.923 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.579 -2.102 -9.702 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.609 -2.157 -8.169 1.00 0.00 H new ATOM 536 N VAL A 35 -6.026 -4.070 -2.581 1.00 0.00 N ATOM 537 CA VAL A 35 -5.291 -4.794 -1.549 1.00 0.00 C ATOM 538 C VAL A 35 -5.647 -6.279 -1.548 1.00 0.00 C ATOM 539 O VAL A 35 -6.807 -6.651 -1.724 1.00 0.00 O ATOM 540 CB VAL A 35 -5.572 -4.210 -0.151 1.00 0.00 C ATOM 541 CG1 VAL A 35 -4.581 -4.754 0.867 1.00 0.00 C ATOM 542 CG2 VAL A 35 -5.530 -2.689 -0.189 1.00 0.00 C ATOM 0 H VAL A 35 -6.788 -3.490 -2.229 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.232 -4.682 -1.780 1.00 0.00 H new ATOM 0 HB VAL A 35 -6.573 -4.515 0.155 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.797 -4.329 1.847 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -4.667 -5.840 0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.568 -4.483 0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.731 -2.294 0.807 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.544 -2.360 -0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.285 -2.321 -0.884 1.00 0.00 H new ATOM 552 N THR A 36 -4.635 -7.120 -1.347 1.00 0.00 N ATOM 553 CA THR A 36 -4.830 -8.566 -1.315 1.00 0.00 C ATOM 554 C THR A 36 -4.500 -9.125 0.066 1.00 0.00 C ATOM 555 O THR A 36 -4.760 -10.294 0.354 1.00 0.00 O ATOM 556 CB THR A 36 -3.956 -9.279 -2.365 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.572 -8.998 -2.125 1.00 0.00 O ATOM 558 CG2 THR A 36 -4.330 -8.836 -3.772 1.00 0.00 C ATOM 0 H THR A 36 -3.670 -6.823 -1.204 1.00 0.00 H new ATOM 0 HA THR A 36 -5.879 -8.751 -1.546 1.00 0.00 H new ATOM 0 HB THR A 36 -4.129 -10.352 -2.280 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.024 -9.456 -2.796 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.700 -9.353 -4.496 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.375 -9.077 -3.964 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.183 -7.760 -3.866 1.00 0.00 H new ATOM 566 N ARG A 37 -3.925 -8.276 0.913 1.00 0.00 N ATOM 567 CA ARG A 37 -3.558 -8.666 2.271 1.00 0.00 C ATOM 568 C ARG A 37 -3.667 -7.470 3.211 1.00 0.00 C ATOM 569 O ARG A 37 -2.957 -6.478 3.052 1.00 0.00 O ATOM 570 CB ARG A 37 -2.134 -9.228 2.305 1.00 0.00 C ATOM 571 CG ARG A 37 -1.974 -10.541 1.556 1.00 0.00 C ATOM 572 CD ARG A 37 -0.559 -11.084 1.678 1.00 0.00 C ATOM 573 NE ARG A 37 -0.168 -11.284 3.071 1.00 0.00 N ATOM 574 CZ ARG A 37 1.004 -11.788 3.445 1.00 0.00 C ATOM 575 NH1 ARG A 37 1.899 -12.146 2.533 1.00 0.00 N ATOM 576 NH2 ARG A 37 1.284 -11.934 4.733 1.00 0.00 N ATOM 0 H ARG A 37 -3.702 -7.308 0.681 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.247 -9.443 2.602 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.453 -8.492 1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.836 -9.374 3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.681 -11.273 1.948 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.219 -10.393 0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.486 -12.030 1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.137 -10.393 1.202 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.833 -11.022 3.799 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.689 -12.035 1.541 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.797 -12.532 2.824 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.600 -11.660 5.438 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.184 -12.321 5.019 1.00 0.00 H new ATOM 590 N VAL A 38 -4.561 -7.570 4.189 1.00 0.00 N ATOM 591 CA VAL A 38 -4.767 -6.488 5.145 1.00 0.00 C ATOM 592 C VAL A 38 -4.353 -6.895 6.555 1.00 0.00 C ATOM 593 O VAL A 38 -5.009 -7.720 7.192 1.00 0.00 O ATOM 594 CB VAL A 38 -6.240 -6.035 5.169 1.00 0.00 C ATOM 595 CG1 VAL A 38 -6.423 -4.856 6.112 1.00 0.00 C ATOM 596 CG2 VAL A 38 -6.713 -5.687 3.765 1.00 0.00 C ATOM 0 H VAL A 38 -5.153 -8.387 4.340 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.139 -5.661 4.815 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.849 -6.860 5.538 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.470 -4.551 6.115 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.127 -5.147 7.120 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.804 -4.024 5.778 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.755 -5.369 3.800 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.101 -4.879 3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.623 -6.563 3.123 1.00 0.00 H new ATOM 650 N TRP A 43 2.623 -2.531 6.697 1.00 0.00 N ATOM 651 CA TRP A 43 2.735 -2.632 5.246 1.00 0.00 C ATOM 652 C TRP A 43 1.620 -3.490 4.657 1.00 0.00 C ATOM 653 O TRP A 43 1.321 -4.572 5.164 1.00 0.00 O ATOM 654 CB TRP A 43 4.092 -3.218 4.861 1.00 0.00 C ATOM 655 CG TRP A 43 5.178 -2.193 4.764 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.952 -1.717 5.781 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.608 -1.516 3.580 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.843 -0.788 5.300 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.652 -0.647 3.951 1.00 0.00 C ATOM 660 CE3 TRP A 43 5.214 -1.563 2.240 1.00 0.00 C ATOM 661 CZ2 TRP A 43 7.305 0.168 3.031 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.865 -0.753 1.328 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.901 0.102 1.727 1.00 0.00 C ATOM 0 HA TRP A 43 2.643 -1.626 4.837 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.377 -3.969 5.598 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.999 -3.730 3.903 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.876 -2.025 6.813 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.534 -0.285 5.857 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.417 -2.219 1.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 8.103 0.829 3.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.570 -0.780 0.289 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.390 0.721 0.989 1.00 0.00 H new ATOM 674 N TRP A 44 1.013 -2.998 3.581 1.00 0.00 N ATOM 675 CA TRP A 44 -0.063 -3.718 2.910 1.00 0.00 C ATOM 676 C TRP A 44 0.325 -4.050 1.471 1.00 0.00 C ATOM 677 O TRP A 44 0.907 -3.224 0.769 1.00 0.00 O ATOM 678 CB TRP A 44 -1.354 -2.892 2.915 1.00 0.00 C ATOM 679 CG TRP A 44 -2.014 -2.788 4.262 1.00 0.00 C ATOM 680 CD1 TRP A 44 -1.643 -3.418 5.417 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.171 -2.007 4.585 1.00 0.00 C ATOM 682 NE1 TRP A 44 -2.497 -3.073 6.437 1.00 0.00 N ATOM 683 CE2 TRP A 44 -3.442 -2.209 5.952 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.003 -1.156 3.852 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -4.509 -1.590 6.599 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.062 -0.543 4.496 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.307 -0.763 5.857 1.00 0.00 C ATOM 0 H TRP A 44 1.249 -2.102 3.155 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.233 -4.646 3.455 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.131 -1.888 2.554 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.058 -3.335 2.211 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -0.802 -4.089 5.514 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.437 -3.406 7.399 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.822 -0.980 2.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.699 -1.757 7.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.711 0.117 3.940 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.143 -0.270 6.331 1.00 0.00 H new ATOM 698 N GLU A 45 -0.004 -5.262 1.041 1.00 0.00 N ATOM 699 CA GLU A 45 0.298 -5.707 -0.317 1.00 0.00 C ATOM 700 C GLU A 45 -0.943 -5.625 -1.201 1.00 0.00 C ATOM 701 O GLU A 45 -2.066 -5.788 -0.724 1.00 0.00 O ATOM 702 CB GLU A 45 0.828 -7.143 -0.299 1.00 0.00 C ATOM 703 CG GLU A 45 1.115 -7.709 -1.682 1.00 0.00 C ATOM 704 CD GLU A 45 1.669 -9.120 -1.632 1.00 0.00 C ATOM 705 OE1 GLU A 45 0.865 -10.068 -1.511 1.00 0.00 O ATOM 706 OE2 GLU A 45 2.905 -9.276 -1.713 1.00 0.00 O ATOM 0 H GLU A 45 -0.482 -5.958 1.614 1.00 0.00 H new ATOM 0 HA GLU A 45 1.063 -5.049 -0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.742 -7.176 0.294 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.101 -7.783 0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.197 -7.704 -2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.826 -7.062 -2.195 1.00 0.00 H new ATOM 713 N GLY A 46 -0.732 -5.370 -2.489 1.00 0.00 N ATOM 714 CA GLY A 46 -1.842 -5.272 -3.421 1.00 0.00 C ATOM 715 C GLY A 46 -1.411 -5.464 -4.862 1.00 0.00 C ATOM 716 O GLY A 46 -0.295 -5.913 -5.125 1.00 0.00 O ATOM 0 H GLY A 46 0.189 -5.229 -2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.592 -6.021 -3.167 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.316 -4.296 -3.314 1.00 0.00 H new ATOM 720 N THR A 47 -2.294 -5.123 -5.797 1.00 0.00 N ATOM 721 CA THR A 47 -1.994 -5.267 -7.217 1.00 0.00 C ATOM 722 C THR A 47 -2.370 -4.008 -7.996 1.00 0.00 C ATOM 723 O THR A 47 -3.341 -3.328 -7.667 1.00 0.00 O ATOM 724 CB THR A 47 -2.736 -6.473 -7.824 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.411 -7.664 -7.096 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.370 -6.657 -9.288 1.00 0.00 C ATOM 0 H THR A 47 -3.220 -4.746 -5.597 1.00 0.00 H new ATOM 0 HA THR A 47 -0.919 -5.428 -7.297 1.00 0.00 H new ATOM 0 HB THR A 47 -3.807 -6.282 -7.755 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.887 -8.426 -7.486 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.907 -7.515 -9.692 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.643 -5.762 -9.847 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.297 -6.827 -9.376 1.00 0.00 H new ATOM 734 N LEU A 48 -1.592 -3.712 -9.034 1.00 0.00 N ATOM 735 CA LEU A 48 -1.836 -2.544 -9.873 1.00 0.00 C ATOM 736 C LEU A 48 -1.374 -2.810 -11.304 1.00 0.00 C ATOM 737 O LEU A 48 -0.604 -3.739 -11.552 1.00 0.00 O ATOM 738 CB LEU A 48 -1.124 -1.312 -9.302 1.00 0.00 C ATOM 739 CG LEU A 48 -1.402 0.007 -10.033 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.895 0.267 -10.123 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.705 1.163 -9.331 1.00 0.00 C ATOM 0 H LEU A 48 -0.784 -4.268 -9.314 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.908 -2.347 -9.885 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.415 -1.197 -8.258 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.050 -1.496 -9.316 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.006 -0.075 -11.045 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.070 1.208 -10.645 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.374 -0.546 -10.669 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.315 0.326 -9.119 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.913 2.091 -9.864 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.072 1.242 -8.308 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.370 0.986 -9.318 1.00 0.00 H new ATOM 753 N ASN A 49 -1.852 -1.994 -12.239 1.00 0.00 N ATOM 754 CA ASN A 49 -1.501 -2.143 -13.648 1.00 0.00 C ATOM 755 C ASN A 49 0.012 -2.205 -13.850 1.00 0.00 C ATOM 756 O ASN A 49 0.691 -1.177 -13.855 1.00 0.00 O ATOM 757 CB ASN A 49 -2.082 -0.985 -14.461 1.00 0.00 C ATOM 758 CG ASN A 49 -3.555 -0.757 -14.183 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.266 -1.820 -13.820 1.00 0.00 O flip ATOM 760 ND2 ASN A 49 -4.052 0.365 -14.291 1.00 0.00 N flip ATOM 0 H ASN A 49 -2.486 -1.219 -12.045 1.00 0.00 H new ATOM 0 HA ASN A 49 -1.927 -3.085 -13.995 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.528 -0.074 -14.235 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.944 -1.187 -15.523 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.471 1.155 -14.572 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -5.044 0.504 -14.099 1.00 0.00 H new ATOM 767 N GLY A 50 0.534 -3.418 -14.011 1.00 0.00 N ATOM 768 CA GLY A 50 1.960 -3.597 -14.228 1.00 0.00 C ATOM 769 C GLY A 50 2.779 -3.482 -12.955 1.00 0.00 C ATOM 770 O GLY A 50 3.944 -3.881 -12.928 1.00 0.00 O ATOM 0 H GLY A 50 -0.007 -4.283 -13.995 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.133 -4.576 -14.676 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.308 -2.853 -14.944 1.00 0.00 H new ATOM 774 N ARG A 51 2.180 -2.937 -11.900 1.00 0.00 N ATOM 775 CA ARG A 51 2.880 -2.775 -10.630 1.00 0.00 C ATOM 776 C ARG A 51 2.244 -3.630 -9.540 1.00 0.00 C ATOM 777 O ARG A 51 1.070 -3.468 -9.215 1.00 0.00 O ATOM 778 CB ARG A 51 2.881 -1.306 -10.205 1.00 0.00 C ATOM 779 CG ARG A 51 3.596 -0.391 -11.184 1.00 0.00 C ATOM 780 CD ARG A 51 3.532 1.061 -10.739 1.00 0.00 C ATOM 781 NE ARG A 51 4.219 1.947 -11.674 1.00 0.00 N ATOM 782 CZ ARG A 51 3.975 3.251 -11.771 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.057 3.818 -10.999 1.00 0.00 N ATOM 784 NH2 ARG A 51 4.648 3.987 -12.642 1.00 0.00 N ATOM 0 H ARG A 51 1.217 -2.602 -11.899 1.00 0.00 H new ATOM 0 HA ARG A 51 3.909 -3.106 -10.771 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.851 -0.969 -10.091 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.355 -1.220 -9.227 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.638 -0.699 -11.277 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.145 -0.490 -12.172 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.490 1.367 -10.648 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.981 1.158 -9.750 1.00 0.00 H new ATOM 0 HE ARG A 51 4.926 1.543 -12.288 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.536 3.254 -10.328 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.873 4.818 -11.076 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.353 3.554 -13.238 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.461 4.987 -12.717 1.00 0.00 H new ATOM 798 N THR A 52 3.034 -4.537 -8.976 1.00 0.00 N ATOM 799 CA THR A 52 2.555 -5.417 -7.917 1.00 0.00 C ATOM 800 C THR A 52 3.596 -5.551 -6.813 1.00 0.00 C ATOM 801 O THR A 52 4.778 -5.762 -7.083 1.00 0.00 O ATOM 802 CB THR A 52 2.213 -6.819 -8.460 1.00 0.00 C ATOM 803 OG1 THR A 52 1.208 -6.719 -9.477 1.00 0.00 O ATOM 804 CG2 THR A 52 1.719 -7.728 -7.342 1.00 0.00 C ATOM 0 H THR A 52 4.010 -4.682 -9.235 1.00 0.00 H new ATOM 0 HA THR A 52 1.649 -4.966 -7.511 1.00 0.00 H new ATOM 0 HB THR A 52 3.120 -7.250 -8.885 1.00 0.00 H new ATOM 0 HG1 THR A 52 0.997 -7.613 -9.818 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.484 -8.711 -7.750 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.495 -7.826 -6.583 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.824 -7.298 -6.892 1.00 0.00 H new ATOM 812 N GLY A 53 3.150 -5.427 -5.568 1.00 0.00 N ATOM 813 CA GLY A 53 4.057 -5.535 -4.442 1.00 0.00 C ATOM 814 C GLY A 53 3.518 -4.865 -3.195 1.00 0.00 C ATOM 815 O GLY A 53 2.330 -4.550 -3.116 1.00 0.00 O ATOM 0 H GLY A 53 2.176 -5.254 -5.319 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.246 -6.588 -4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.014 -5.086 -4.707 1.00 0.00 H new ATOM 819 N TRP A 54 4.393 -4.648 -2.219 1.00 0.00 N ATOM 820 CA TRP A 54 4.002 -4.011 -0.967 1.00 0.00 C ATOM 821 C TRP A 54 3.948 -2.493 -1.116 1.00 0.00 C ATOM 822 O TRP A 54 4.626 -1.918 -1.968 1.00 0.00 O ATOM 823 CB TRP A 54 4.978 -4.392 0.148 1.00 0.00 C ATOM 824 CG TRP A 54 4.984 -5.858 0.458 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.789 -6.811 -0.099 1.00 0.00 C ATOM 826 CD2 TRP A 54 4.144 -6.539 1.397 1.00 0.00 C ATOM 827 NE1 TRP A 54 5.501 -8.042 0.438 1.00 0.00 N ATOM 828 CE2 TRP A 54 4.495 -7.902 1.358 1.00 0.00 C ATOM 829 CE3 TRP A 54 3.131 -6.130 2.268 1.00 0.00 C ATOM 830 CZ2 TRP A 54 3.867 -8.857 2.156 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.509 -7.078 3.060 1.00 0.00 C ATOM 832 CH2 TRP A 54 2.880 -8.427 2.999 1.00 0.00 C ATOM 0 H TRP A 54 5.379 -4.904 -2.271 1.00 0.00 H new ATOM 0 HA TRP A 54 3.004 -4.365 -0.706 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.984 -4.085 -0.139 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.721 -3.838 1.051 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.541 -6.624 -0.851 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.961 -8.918 0.192 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.839 -5.092 2.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 4.150 -9.898 2.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.724 -6.773 3.737 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.376 -9.143 3.631 1.00 0.00 H new ATOM 843 N PHE A 55 3.138 -1.852 -0.278 1.00 0.00 N ATOM 844 CA PHE A 55 2.998 -0.400 -0.303 1.00 0.00 C ATOM 845 C PHE A 55 2.659 0.131 1.092 1.00 0.00 C ATOM 846 O PHE A 55 1.970 -0.538 1.863 1.00 0.00 O ATOM 847 CB PHE A 55 1.921 0.025 -1.307 1.00 0.00 C ATOM 848 CG PHE A 55 0.579 -0.606 -1.064 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.288 -0.081 -0.119 1.00 0.00 C ATOM 850 CD2 PHE A 55 0.184 -1.722 -1.783 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.522 -0.659 0.105 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.049 -2.302 -1.563 1.00 0.00 C ATOM 853 CZ PHE A 55 -1.904 -1.770 -0.617 1.00 0.00 C ATOM 0 H PHE A 55 2.568 -2.317 0.428 1.00 0.00 H new ATOM 0 HA PHE A 55 3.950 0.027 -0.617 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.813 1.109 -1.272 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.255 -0.230 -2.313 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.005 0.790 0.449 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.848 -2.143 -2.524 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.188 -0.241 0.846 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.345 -3.172 -2.130 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.869 -2.223 -0.443 1.00 0.00 H new ATOM 863 N PRO A 56 3.143 1.339 1.438 1.00 0.00 N ATOM 864 CA PRO A 56 2.887 1.945 2.750 1.00 0.00 C ATOM 865 C PRO A 56 1.403 2.207 2.984 1.00 0.00 C ATOM 866 O PRO A 56 0.748 2.871 2.181 1.00 0.00 O ATOM 867 CB PRO A 56 3.661 3.270 2.703 1.00 0.00 C ATOM 868 CG PRO A 56 4.630 3.120 1.580 1.00 0.00 C ATOM 869 CD PRO A 56 3.970 2.209 0.586 1.00 0.00 C ATOM 0 HA PRO A 56 3.198 1.289 3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 56 2.990 4.112 2.533 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.176 3.458 3.645 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.860 4.086 1.131 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.572 2.699 1.931 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.366 2.764 -0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.701 1.638 0.014 1.00 0.00 H new ATOM 877 N SER A 57 0.879 1.683 4.089 1.00 0.00 N ATOM 878 CA SER A 57 -0.530 1.860 4.427 1.00 0.00 C ATOM 879 C SER A 57 -0.810 3.293 4.860 1.00 0.00 C ATOM 880 O SER A 57 -1.956 3.741 4.853 1.00 0.00 O ATOM 881 CB SER A 57 -0.937 0.893 5.539 1.00 0.00 C ATOM 882 OG SER A 57 -0.212 1.150 6.730 1.00 0.00 O ATOM 0 H SER A 57 1.409 1.133 4.765 1.00 0.00 H new ATOM 0 HA SER A 57 -1.119 1.646 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 57 -2.006 0.986 5.733 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.760 -0.133 5.216 1.00 0.00 H new ATOM 0 HG SER A 57 -0.492 0.519 7.426 1.00 0.00 H new ATOM 888 N ASN A 58 0.245 4.009 5.236 1.00 0.00 N ATOM 889 CA ASN A 58 0.110 5.393 5.673 1.00 0.00 C ATOM 890 C ASN A 58 0.098 6.340 4.477 1.00 0.00 C ATOM 891 O ASN A 58 -0.369 7.474 4.575 1.00 0.00 O ATOM 892 CB ASN A 58 1.251 5.767 6.623 1.00 0.00 C ATOM 893 CG ASN A 58 1.234 4.946 7.900 1.00 0.00 C ATOM 894 OD1 ASN A 58 0.782 3.802 7.911 1.00 0.00 O ATOM 895 ND2 ASN A 58 1.731 5.532 8.984 1.00 0.00 N ATOM 0 H ASN A 58 1.201 3.654 5.247 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.838 5.489 6.202 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.205 5.624 6.115 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.179 6.825 6.874 1.00 0.00 H new ATOM 0 HD21 ASN A 58 1.748 5.031 9.872 1.00 0.00 H new ATOM 0 HD22 ASN A 58 2.095 6.483 8.928 1.00 0.00 H new ATOM 902 N TYR A 59 0.613 5.864 3.347 1.00 0.00 N ATOM 903 CA TYR A 59 0.655 6.666 2.128 1.00 0.00 C ATOM 904 C TYR A 59 -0.566 6.396 1.254 1.00 0.00 C ATOM 905 O TYR A 59 -0.730 7.006 0.199 1.00 0.00 O ATOM 906 CB TYR A 59 1.936 6.378 1.342 1.00 0.00 C ATOM 907 CG TYR A 59 3.119 7.222 1.766 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.499 7.305 3.100 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.854 7.938 0.829 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.579 8.078 3.487 1.00 0.00 C ATOM 911 CE2 TYR A 59 4.935 8.711 1.209 1.00 0.00 C ATOM 912 CZ TYR A 59 5.293 8.778 2.538 1.00 0.00 C ATOM 913 OH TYR A 59 6.369 9.546 2.920 1.00 0.00 O ATOM 0 H TYR A 59 1.007 4.928 3.250 1.00 0.00 H new ATOM 0 HA TYR A 59 0.646 7.717 2.417 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.193 5.325 1.458 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.745 6.544 0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.943 6.758 3.846 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.576 7.890 -0.213 1.00 0.00 H new ATOM 0 HE1 TYR A 59 4.862 8.133 4.528 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.497 9.260 0.468 1.00 0.00 H new ATOM 0 HH TYR A 59 6.763 9.973 2.131 1.00 0.00 H new ATOM 923 N VAL A 60 -1.417 5.474 1.697 1.00 0.00 N ATOM 924 CA VAL A 60 -2.627 5.133 0.956 1.00 0.00 C ATOM 925 C VAL A 60 -3.855 5.179 1.861 1.00 0.00 C ATOM 926 O VAL A 60 -3.877 4.562 2.926 1.00 0.00 O ATOM 927 CB VAL A 60 -2.520 3.737 0.310 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.439 3.726 -0.759 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.246 2.672 1.363 1.00 0.00 C ATOM 0 H VAL A 60 -1.291 4.951 2.564 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.736 5.876 0.166 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.474 3.506 -0.163 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.378 2.733 -1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.684 4.455 -1.531 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.480 3.982 -0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.175 1.696 0.883 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.308 2.896 1.871 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.059 2.661 2.089 1.00 0.00 H new ATOM 939 N ARG A 61 -4.874 5.921 1.436 1.00 0.00 N ATOM 940 CA ARG A 61 -6.101 6.043 2.214 1.00 0.00 C ATOM 941 C ARG A 61 -7.191 5.133 1.657 1.00 0.00 C ATOM 942 O ARG A 61 -7.377 5.041 0.444 1.00 0.00 O ATOM 943 CB ARG A 61 -6.587 7.494 2.232 1.00 0.00 C ATOM 944 CG ARG A 61 -7.023 8.014 0.871 1.00 0.00 C ATOM 945 CD ARG A 61 -7.540 9.441 0.965 1.00 0.00 C ATOM 946 NE ARG A 61 -8.174 9.881 -0.276 1.00 0.00 N ATOM 947 CZ ARG A 61 -9.034 10.894 -0.344 1.00 0.00 C ATOM 948 NH1 ARG A 61 -9.355 11.569 0.752 1.00 0.00 N ATOM 949 NH2 ARG A 61 -9.573 11.233 -1.506 1.00 0.00 N ATOM 0 H ARG A 61 -4.874 6.445 0.561 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.881 5.734 3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.422 7.579 2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.788 8.130 2.614 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.183 7.974 0.178 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.802 7.369 0.465 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.257 9.513 1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.714 10.110 1.206 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.945 9.384 -1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.942 11.312 1.649 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.014 12.345 0.698 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.329 10.717 -2.351 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.232 12.010 -1.555 1.00 0.00 H new ATOM 963 N GLU A 62 -7.904 4.460 2.554 1.00 0.00 N ATOM 964 CA GLU A 62 -8.976 3.555 2.157 1.00 0.00 C ATOM 965 C GLU A 62 -9.998 4.265 1.275 1.00 0.00 C ATOM 966 O GLU A 62 -10.286 5.446 1.467 1.00 0.00 O ATOM 967 CB GLU A 62 -9.667 2.973 3.391 1.00 0.00 C ATOM 968 CG GLU A 62 -8.768 2.088 4.239 1.00 0.00 C ATOM 969 CD GLU A 62 -7.718 2.874 5.001 1.00 0.00 C ATOM 970 OE1 GLU A 62 -8.034 3.372 6.104 1.00 0.00 O ATOM 971 OE2 GLU A 62 -6.582 2.993 4.496 1.00 0.00 O ATOM 0 H GLU A 62 -7.759 4.524 3.562 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.531 2.743 1.581 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -10.040 3.792 4.007 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.533 2.394 3.071 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.380 1.528 4.946 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -8.274 1.358 3.597 1.00 0.00 H new ATOM 978 N VAL A 63 -10.541 3.531 0.309 1.00 0.00 N ATOM 979 CA VAL A 63 -11.534 4.081 -0.611 1.00 0.00 C ATOM 980 C VAL A 63 -12.946 3.680 -0.193 1.00 0.00 C ATOM 981 O VAL A 63 -13.206 2.518 0.115 1.00 0.00 O ATOM 982 CB VAL A 63 -11.286 3.605 -2.056 1.00 0.00 C ATOM 983 CG1 VAL A 63 -12.256 4.273 -3.017 1.00 0.00 C ATOM 984 CG2 VAL A 63 -9.845 3.874 -2.469 1.00 0.00 C ATOM 0 H VAL A 63 -10.310 2.552 0.142 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.437 5.166 -0.572 1.00 0.00 H new ATOM 0 HB VAL A 63 -11.457 2.529 -2.096 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -12.063 3.923 -4.031 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -13.279 4.022 -2.735 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -12.123 5.354 -2.975 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.690 3.531 -3.492 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.643 4.944 -2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.169 3.340 -1.801 1.00 0.00 H new