USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 433 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 54 GLN : amide:sc= -8.16! C(o=-8.2!,f=-9.5!) USER MOD Set 1.2: A 58 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 53 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 57 LYS NZ :NH3+ -115:sc= 0.00933 (180deg=-0.208) USER MOD Set 3.1: A 47 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 50 GLN : amide:sc= -0.896 K(o=-0.9,f=-2.1!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc=-0.00767 X(o=-0.0077,f=-0.42) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= -0.199 (180deg=-0.552) USER MOD Single : A 21 GLN : amide:sc= -0.0377 X(o=-0.038,f=-0.003) USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.109) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.183 F(o=-0.94,f=-0.18) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.154 F(o=-1.4,f=-0.15) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.729 K(o=-0.73,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 116 N TRP A 11 4.329 0.443 8.470 1.00 0.00 N ATOM 117 CA TRP A 11 2.899 0.507 8.750 1.00 0.00 C ATOM 118 C TRP A 11 2.553 -0.294 10.000 1.00 0.00 C ATOM 119 O TRP A 11 3.269 -1.225 10.373 1.00 0.00 O ATOM 120 CB TRP A 11 2.101 -0.019 7.556 1.00 0.00 C ATOM 121 CG TRP A 11 1.958 0.982 6.450 1.00 0.00 C ATOM 122 CD1 TRP A 11 2.963 1.670 5.832 1.00 0.00 C ATOM 123 CD2 TRP A 11 0.738 1.409 5.833 1.00 0.00 C ATOM 124 NE1 TRP A 11 2.442 2.499 4.868 1.00 0.00 N ATOM 125 CE2 TRP A 11 1.079 2.357 4.848 1.00 0.00 C ATOM 126 CE3 TRP A 11 -0.608 1.082 6.015 1.00 0.00 C ATOM 127 CZ2 TRP A 11 0.122 2.979 4.051 1.00 0.00 C ATOM 128 CZ3 TRP A 11 -1.557 1.700 5.223 1.00 0.00 C ATOM 129 CH2 TRP A 11 -1.188 2.640 4.251 1.00 0.00 C ATOM 0 HA TRP A 11 2.634 1.550 8.924 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.589 -0.912 7.167 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.110 -0.320 7.895 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.013 1.576 6.067 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.982 3.120 4.265 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.902 0.359 6.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.404 3.704 3.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.600 1.455 5.355 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.953 3.106 3.648 1.00 0.00 H new ATOM 140 N THR A 12 1.451 0.072 10.647 1.00 0.00 N ATOM 141 CA THR A 12 1.010 -0.612 11.856 1.00 0.00 C ATOM 142 C THR A 12 -0.186 -1.513 11.574 1.00 0.00 C ATOM 143 O THR A 12 -0.999 -1.226 10.695 1.00 0.00 O ATOM 144 CB THR A 12 0.634 0.390 12.963 1.00 0.00 C ATOM 145 OG1 THR A 12 0.329 -0.310 14.175 1.00 0.00 O ATOM 146 CG2 THR A 12 -0.561 1.234 12.545 1.00 0.00 C ATOM 0 H THR A 12 0.847 0.840 10.353 1.00 0.00 H new ATOM 0 HA THR A 12 1.847 -1.221 12.197 1.00 0.00 H new ATOM 0 HB THR A 12 1.485 1.050 13.130 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.093 0.335 14.874 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.809 1.935 13.343 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.316 1.788 11.639 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.416 0.585 12.354 1.00 0.00 H new ATOM 154 N VAL A 13 -0.289 -2.605 12.325 1.00 0.00 N ATOM 155 CA VAL A 13 -1.389 -3.548 12.156 1.00 0.00 C ATOM 156 C VAL A 13 -2.697 -2.821 11.870 1.00 0.00 C ATOM 157 O VAL A 13 -3.456 -3.214 10.984 1.00 0.00 O ATOM 158 CB VAL A 13 -1.568 -4.431 13.406 1.00 0.00 C ATOM 159 CG1 VAL A 13 -1.788 -3.570 14.641 1.00 0.00 C ATOM 160 CG2 VAL A 13 -2.721 -5.403 13.210 1.00 0.00 C ATOM 0 H VAL A 13 0.376 -2.859 13.056 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.135 -4.181 11.306 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.657 -5.010 13.555 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.912 -4.211 15.514 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.926 -2.919 14.789 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.683 -2.963 14.506 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.833 -6.019 14.102 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.641 -4.845 13.036 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.516 -6.042 12.351 1.00 0.00 H new ATOM 170 N GLU A 14 -2.955 -1.757 12.625 1.00 0.00 N ATOM 171 CA GLU A 14 -4.173 -0.975 12.451 1.00 0.00 C ATOM 172 C GLU A 14 -4.347 -0.554 10.994 1.00 0.00 C ATOM 173 O GLU A 14 -5.446 -0.622 10.445 1.00 0.00 O ATOM 174 CB GLU A 14 -4.144 0.263 13.351 1.00 0.00 C ATOM 175 CG GLU A 14 -4.740 0.028 14.728 1.00 0.00 C ATOM 176 CD GLU A 14 -4.544 1.210 15.658 1.00 0.00 C ATOM 177 OE1 GLU A 14 -3.378 1.581 15.907 1.00 0.00 O ATOM 178 OE2 GLU A 14 -5.557 1.764 16.135 1.00 0.00 O ATOM 0 H GLU A 14 -2.337 -1.418 13.362 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.019 -1.601 12.733 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.112 0.596 13.463 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.689 1.070 12.862 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.806 -0.178 14.628 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.284 -0.858 15.171 1.00 0.00 H new ATOM 185 N GLU A 15 -3.253 -0.120 10.376 1.00 0.00 N ATOM 186 CA GLU A 15 -3.285 0.313 8.984 1.00 0.00 C ATOM 187 C GLU A 15 -3.208 -0.883 8.040 1.00 0.00 C ATOM 188 O GLU A 15 -3.834 -0.892 6.980 1.00 0.00 O ATOM 189 CB GLU A 15 -2.131 1.276 8.699 1.00 0.00 C ATOM 190 CG GLU A 15 -2.051 2.436 9.677 1.00 0.00 C ATOM 191 CD GLU A 15 -0.740 3.193 9.580 1.00 0.00 C ATOM 192 OE1 GLU A 15 0.300 2.549 9.327 1.00 0.00 O ATOM 193 OE2 GLU A 15 -0.755 4.429 9.756 1.00 0.00 O ATOM 0 H GLU A 15 -2.335 -0.059 10.816 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.230 0.829 8.813 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.192 0.723 8.727 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.239 1.670 7.689 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.877 3.122 9.489 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.174 2.059 10.692 1.00 0.00 H new ATOM 200 N GLN A 16 -2.436 -1.891 8.433 1.00 0.00 N ATOM 201 CA GLN A 16 -2.276 -3.092 7.622 1.00 0.00 C ATOM 202 C GLN A 16 -3.629 -3.617 7.154 1.00 0.00 C ATOM 203 O GLN A 16 -3.922 -3.629 5.958 1.00 0.00 O ATOM 204 CB GLN A 16 -1.542 -4.175 8.415 1.00 0.00 C ATOM 205 CG GLN A 16 -0.119 -3.795 8.791 1.00 0.00 C ATOM 206 CD GLN A 16 0.799 -4.997 8.894 1.00 0.00 C ATOM 207 OE1 GLN A 16 0.353 -6.110 9.173 1.00 0.00 O ATOM 208 NE2 GLN A 16 2.089 -4.778 8.667 1.00 0.00 N ATOM 0 H GLN A 16 -1.912 -1.900 9.308 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.685 -2.831 6.744 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.104 -4.392 9.324 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.521 -5.093 7.827 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.277 -3.103 8.047 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.128 -3.267 9.745 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.414 -3.839 8.439 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.754 -5.549 8.721 1.00 0.00 H new ATOM 217 N LYS A 17 -4.450 -4.052 8.104 1.00 0.00 N ATOM 218 CA LYS A 17 -5.773 -4.578 7.790 1.00 0.00 C ATOM 219 C LYS A 17 -6.553 -3.601 6.915 1.00 0.00 C ATOM 220 O LYS A 17 -7.191 -3.998 5.939 1.00 0.00 O ATOM 221 CB LYS A 17 -6.551 -4.859 9.077 1.00 0.00 C ATOM 222 CG LYS A 17 -6.758 -3.630 9.945 1.00 0.00 C ATOM 223 CD LYS A 17 -6.998 -4.006 11.397 1.00 0.00 C ATOM 224 CE LYS A 17 -7.667 -2.875 12.162 1.00 0.00 C ATOM 225 NZ LYS A 17 -8.490 -3.382 13.295 1.00 0.00 N ATOM 0 H LYS A 17 -4.222 -4.051 9.098 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.645 -5.510 7.239 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.523 -5.279 8.819 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.020 -5.616 9.654 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.883 -2.983 9.876 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.608 -3.058 9.571 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.622 -4.898 11.445 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.049 -4.256 11.871 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.906 -2.194 12.542 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.298 -2.301 11.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.929 -2.580 13.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.233 -4.012 12.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.884 -3.908 13.956 1.00 0.00 H new ATOM 239 N LYS A 18 -6.498 -2.322 7.270 1.00 0.00 N ATOM 240 CA LYS A 18 -7.197 -1.287 6.517 1.00 0.00 C ATOM 241 C LYS A 18 -6.764 -1.293 5.054 1.00 0.00 C ATOM 242 O LYS A 18 -7.552 -1.616 4.164 1.00 0.00 O ATOM 243 CB LYS A 18 -6.932 0.088 7.133 1.00 0.00 C ATOM 244 CG LYS A 18 -7.883 1.167 6.645 1.00 0.00 C ATOM 245 CD LYS A 18 -8.169 2.191 7.730 1.00 0.00 C ATOM 246 CE LYS A 18 -9.396 1.812 8.545 1.00 0.00 C ATOM 247 NZ LYS A 18 -9.091 0.749 9.543 1.00 0.00 N ATOM 0 H LYS A 18 -5.976 -1.977 8.075 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.265 -1.498 6.563 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.008 0.012 8.218 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.909 0.387 6.906 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.453 1.666 5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.817 0.710 6.320 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.305 2.275 8.389 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.321 3.171 7.276 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.778 2.694 9.059 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.184 1.467 7.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.862 0.695 10.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.998 -0.166 9.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.200 0.975 10.029 1.00 0.00 H new ATOM 261 N LEU A 19 -5.508 -0.936 4.813 1.00 0.00 N ATOM 262 CA LEU A 19 -4.969 -0.901 3.457 1.00 0.00 C ATOM 263 C LEU A 19 -5.353 -2.160 2.686 1.00 0.00 C ATOM 264 O LEU A 19 -5.932 -2.083 1.603 1.00 0.00 O ATOM 265 CB LEU A 19 -3.446 -0.758 3.496 1.00 0.00 C ATOM 266 CG LEU A 19 -2.722 -0.926 2.160 1.00 0.00 C ATOM 267 CD1 LEU A 19 -3.068 0.217 1.218 1.00 0.00 C ATOM 268 CD2 LEU A 19 -1.218 -1.007 2.375 1.00 0.00 C ATOM 0 H LEU A 19 -4.843 -0.667 5.538 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.396 -0.039 2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.204 0.226 3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.050 -1.493 4.196 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.054 -1.858 1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.544 0.081 0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.143 0.228 1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.766 1.163 1.667 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.719 -1.126 1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.869 -0.092 2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.987 -1.861 3.012 1.00 0.00 H new ATOM 280 N GLU A 20 -5.029 -3.318 3.254 1.00 0.00 N ATOM 281 CA GLU A 20 -5.342 -4.593 2.620 1.00 0.00 C ATOM 282 C GLU A 20 -6.799 -4.633 2.169 1.00 0.00 C ATOM 283 O GLU A 20 -7.093 -4.917 1.008 1.00 0.00 O ATOM 284 CB GLU A 20 -5.062 -5.749 3.582 1.00 0.00 C ATOM 285 CG GLU A 20 -3.593 -6.125 3.671 1.00 0.00 C ATOM 286 CD GLU A 20 -3.365 -7.414 4.435 1.00 0.00 C ATOM 287 OE1 GLU A 20 -4.301 -8.239 4.498 1.00 0.00 O ATOM 288 OE2 GLU A 20 -2.253 -7.599 4.971 1.00 0.00 O ATOM 0 H GLU A 20 -4.550 -3.399 4.151 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.705 -4.699 1.742 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.420 -5.479 4.575 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.633 -6.621 3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.187 -6.227 2.665 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.044 -5.318 4.156 1.00 0.00 H new ATOM 295 N GLN A 21 -7.707 -4.348 3.097 1.00 0.00 N ATOM 296 CA GLN A 21 -9.134 -4.353 2.796 1.00 0.00 C ATOM 297 C GLN A 21 -9.469 -3.318 1.727 1.00 0.00 C ATOM 298 O GLN A 21 -9.952 -3.659 0.647 1.00 0.00 O ATOM 299 CB GLN A 21 -9.945 -4.076 4.063 1.00 0.00 C ATOM 300 CG GLN A 21 -10.060 -5.277 4.987 1.00 0.00 C ATOM 301 CD GLN A 21 -11.093 -6.281 4.514 1.00 0.00 C ATOM 302 OE1 GLN A 21 -10.763 -7.422 4.188 1.00 0.00 O ATOM 303 NE2 GLN A 21 -12.352 -5.861 4.474 1.00 0.00 N ATOM 0 H GLN A 21 -7.480 -4.111 4.063 1.00 0.00 H new ATOM 0 HA GLN A 21 -9.395 -5.340 2.414 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -9.483 -3.252 4.607 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -10.945 -3.749 3.780 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -9.090 -5.768 5.061 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -10.322 -4.936 5.989 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -12.580 -4.907 4.753 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -13.091 -6.492 4.164 1.00 0.00 H new ATOM 312 N LEU A 22 -9.208 -2.052 2.035 1.00 0.00 N ATOM 313 CA LEU A 22 -9.482 -0.965 1.101 1.00 0.00 C ATOM 314 C LEU A 22 -8.978 -1.310 -0.297 1.00 0.00 C ATOM 315 O LEU A 22 -9.639 -1.020 -1.296 1.00 0.00 O ATOM 316 CB LEU A 22 -8.827 0.329 1.587 1.00 0.00 C ATOM 317 CG LEU A 22 -9.394 0.925 2.876 1.00 0.00 C ATOM 318 CD1 LEU A 22 -8.495 2.039 3.389 1.00 0.00 C ATOM 319 CD2 LEU A 22 -10.808 1.441 2.648 1.00 0.00 C ATOM 0 H LEU A 22 -8.807 -1.753 2.924 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.562 -0.822 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.763 0.141 1.734 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.913 1.075 0.797 1.00 0.00 H new ATOM 0 HG LEU A 22 -9.432 0.140 3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.914 2.451 4.307 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.501 1.640 3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.425 2.825 2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -11.196 1.862 3.576 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.794 2.212 1.878 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -11.448 0.619 2.327 1.00 0.00 H new ATOM 331 N LEU A 23 -7.806 -1.931 -0.362 1.00 0.00 N ATOM 332 CA LEU A 23 -7.214 -2.318 -1.638 1.00 0.00 C ATOM 333 C LEU A 23 -8.190 -3.154 -2.459 1.00 0.00 C ATOM 334 O LEU A 23 -8.400 -2.894 -3.645 1.00 0.00 O ATOM 335 CB LEU A 23 -5.922 -3.103 -1.406 1.00 0.00 C ATOM 336 CG LEU A 23 -4.674 -2.269 -1.113 1.00 0.00 C ATOM 337 CD1 LEU A 23 -3.504 -3.170 -0.747 1.00 0.00 C ATOM 338 CD2 LEU A 23 -4.323 -1.396 -2.309 1.00 0.00 C ATOM 0 H LEU A 23 -7.246 -2.178 0.454 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.985 -1.409 -2.195 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.081 -3.788 -0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.728 -3.714 -2.288 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.886 -1.619 -0.264 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.625 -2.559 -0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.756 -3.752 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.291 -3.845 -1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.433 -0.810 -2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.131 -2.027 -3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.154 -0.725 -2.526 1.00 0.00 H new ATOM 350 N ILE A 24 -8.784 -4.157 -1.822 1.00 0.00 N ATOM 351 CA ILE A 24 -9.741 -5.029 -2.493 1.00 0.00 C ATOM 352 C ILE A 24 -11.036 -4.287 -2.805 1.00 0.00 C ATOM 353 O ILE A 24 -11.602 -4.432 -3.888 1.00 0.00 O ATOM 354 CB ILE A 24 -10.065 -6.270 -1.641 1.00 0.00 C ATOM 355 CG1 ILE A 24 -8.786 -7.048 -1.326 1.00 0.00 C ATOM 356 CG2 ILE A 24 -11.069 -7.159 -2.361 1.00 0.00 C ATOM 357 CD1 ILE A 24 -8.915 -7.965 -0.130 1.00 0.00 C ATOM 0 H ILE A 24 -8.620 -4.386 -0.842 1.00 0.00 H new ATOM 0 HA ILE A 24 -9.276 -5.350 -3.425 1.00 0.00 H new ATOM 0 HB ILE A 24 -10.508 -5.942 -0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -8.506 -7.639 -2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.976 -6.341 -1.146 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -11.288 -8.032 -1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -11.988 -6.600 -2.539 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.651 -7.482 -3.314 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -7.971 -8.484 0.034 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.165 -7.378 0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.703 -8.695 -0.315 1.00 0.00 H new ATOM 369 N LYS A 25 -11.500 -3.490 -1.848 1.00 0.00 N ATOM 370 CA LYS A 25 -12.727 -2.722 -2.020 1.00 0.00 C ATOM 371 C LYS A 25 -12.573 -1.693 -3.136 1.00 0.00 C ATOM 372 O LYS A 25 -13.537 -1.366 -3.828 1.00 0.00 O ATOM 373 CB LYS A 25 -13.101 -2.020 -0.713 1.00 0.00 C ATOM 374 CG LYS A 25 -14.279 -1.070 -0.847 1.00 0.00 C ATOM 375 CD LYS A 25 -14.455 -0.219 0.399 1.00 0.00 C ATOM 376 CE LYS A 25 -15.739 0.594 0.342 1.00 0.00 C ATOM 377 NZ LYS A 25 -16.946 -0.265 0.491 1.00 0.00 N ATOM 0 H LYS A 25 -11.044 -3.359 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 25 -13.523 -3.414 -2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.336 -2.773 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.237 -1.464 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.129 -0.424 -1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.189 -1.641 -1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.468 -0.861 1.280 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.603 0.452 0.506 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.728 1.346 1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -15.789 1.129 -0.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -17.781 0.334 0.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -17.082 -0.825 -0.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -16.819 -0.905 1.301 1.00 0.00 H new ATOM 391 N TYR A 26 -11.356 -1.189 -3.305 1.00 0.00 N ATOM 392 CA TYR A 26 -11.077 -0.197 -4.337 1.00 0.00 C ATOM 393 C TYR A 26 -10.390 -0.839 -5.538 1.00 0.00 C ATOM 394 O TYR A 26 -9.177 -1.047 -5.554 1.00 0.00 O ATOM 395 CB TYR A 26 -10.202 0.924 -3.773 1.00 0.00 C ATOM 396 CG TYR A 26 -10.975 1.961 -2.992 1.00 0.00 C ATOM 397 CD1 TYR A 26 -11.565 3.045 -3.632 1.00 0.00 C ATOM 398 CD2 TYR A 26 -11.117 1.860 -1.613 1.00 0.00 C ATOM 399 CE1 TYR A 26 -12.272 3.996 -2.922 1.00 0.00 C ATOM 400 CE2 TYR A 26 -11.823 2.805 -0.896 1.00 0.00 C ATOM 401 CZ TYR A 26 -12.399 3.872 -1.555 1.00 0.00 C ATOM 402 OH TYR A 26 -13.102 4.816 -0.843 1.00 0.00 O ATOM 0 H TYR A 26 -10.547 -1.451 -2.741 1.00 0.00 H new ATOM 0 HA TYR A 26 -12.027 0.224 -4.667 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.440 0.488 -3.127 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.680 1.415 -4.595 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -11.469 3.145 -4.703 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.667 1.027 -1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -12.723 4.832 -3.435 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -11.924 2.710 0.175 1.00 0.00 H new ATOM 0 HH TYR A 26 -13.097 4.579 0.108 1.00 0.00 H new ATOM 412 N PRO A 27 -11.184 -1.160 -6.571 1.00 0.00 N ATOM 413 CA PRO A 27 -10.675 -1.781 -7.797 1.00 0.00 C ATOM 414 C PRO A 27 -9.824 -0.823 -8.623 1.00 0.00 C ATOM 415 O PRO A 27 -9.762 0.378 -8.356 1.00 0.00 O ATOM 416 CB PRO A 27 -11.948 -2.157 -8.559 1.00 0.00 C ATOM 417 CG PRO A 27 -12.982 -1.208 -8.060 1.00 0.00 C ATOM 418 CD PRO A 27 -12.639 -0.940 -6.621 1.00 0.00 C ATOM 0 HA PRO A 27 -10.023 -2.628 -7.584 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -11.808 -2.060 -9.636 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -12.234 -3.191 -8.367 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -12.977 -0.285 -8.640 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -13.980 -1.636 -8.150 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -12.902 0.076 -6.328 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -13.171 -1.614 -5.949 1.00 0.00 H new ATOM 426 N PRO A 28 -9.151 -1.362 -9.650 1.00 0.00 N ATOM 427 CA PRO A 28 -8.292 -0.572 -10.536 1.00 0.00 C ATOM 428 C PRO A 28 -9.091 0.372 -11.428 1.00 0.00 C ATOM 429 O PRO A 28 -10.304 0.224 -11.573 1.00 0.00 O ATOM 430 CB PRO A 28 -7.582 -1.632 -11.381 1.00 0.00 C ATOM 431 CG PRO A 28 -8.502 -2.804 -11.369 1.00 0.00 C ATOM 432 CD PRO A 28 -9.178 -2.786 -10.026 1.00 0.00 C ATOM 0 HA PRO A 28 -7.613 0.072 -9.977 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.407 -1.277 -12.396 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.610 -1.888 -10.960 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.233 -2.735 -12.175 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.952 -3.733 -11.517 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.198 -3.167 -10.084 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.648 -3.403 -9.301 1.00 0.00 H new ATOM 440 N GLU A 29 -8.403 1.341 -12.024 1.00 0.00 N ATOM 441 CA GLU A 29 -9.051 2.309 -12.902 1.00 0.00 C ATOM 442 C GLU A 29 -8.058 2.879 -13.910 1.00 0.00 C ATOM 443 O GLU A 29 -6.905 2.454 -13.968 1.00 0.00 O ATOM 444 CB GLU A 29 -9.669 3.442 -12.080 1.00 0.00 C ATOM 445 CG GLU A 29 -8.801 3.893 -10.916 1.00 0.00 C ATOM 446 CD GLU A 29 -8.740 2.865 -9.803 1.00 0.00 C ATOM 447 OE1 GLU A 29 -9.723 2.758 -9.040 1.00 0.00 O ATOM 448 OE2 GLU A 29 -7.709 2.169 -9.693 1.00 0.00 O ATOM 0 H GLU A 29 -7.398 1.477 -11.915 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.841 1.794 -13.449 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.856 4.294 -12.734 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.636 3.116 -11.696 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.792 4.094 -11.276 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.190 4.831 -10.519 1.00 0.00 H new ATOM 455 N GLU A 30 -8.515 3.844 -14.702 1.00 0.00 N ATOM 456 CA GLU A 30 -7.668 4.472 -15.708 1.00 0.00 C ATOM 457 C GLU A 30 -6.458 5.139 -15.061 1.00 0.00 C ATOM 458 O GLU A 30 -5.319 4.919 -15.473 1.00 0.00 O ATOM 459 CB GLU A 30 -8.466 5.503 -16.508 1.00 0.00 C ATOM 460 CG GLU A 30 -7.774 5.952 -17.784 1.00 0.00 C ATOM 461 CD GLU A 30 -7.290 4.787 -18.626 1.00 0.00 C ATOM 462 OE1 GLU A 30 -7.951 3.728 -18.609 1.00 0.00 O ATOM 463 OE2 GLU A 30 -6.251 4.936 -19.303 1.00 0.00 O ATOM 0 H GLU A 30 -9.467 4.208 -14.666 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.314 3.694 -16.384 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -9.438 5.080 -16.761 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.651 6.374 -15.879 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.462 6.559 -18.372 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.926 6.588 -17.529 1.00 0.00 H new ATOM 470 N VAL A 31 -6.714 5.957 -14.044 1.00 0.00 N ATOM 471 CA VAL A 31 -5.647 6.657 -13.339 1.00 0.00 C ATOM 472 C VAL A 31 -5.264 5.926 -12.057 1.00 0.00 C ATOM 473 O VAL A 31 -6.128 5.504 -11.290 1.00 0.00 O ATOM 474 CB VAL A 31 -6.057 8.100 -12.991 1.00 0.00 C ATOM 475 CG1 VAL A 31 -4.826 8.976 -12.809 1.00 0.00 C ATOM 476 CG2 VAL A 31 -6.971 8.668 -14.066 1.00 0.00 C ATOM 0 H VAL A 31 -7.651 6.151 -13.690 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.788 6.683 -14.010 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.606 8.086 -12.050 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.135 9.992 -12.564 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.213 8.578 -12.001 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.247 8.986 -13.732 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -7.251 9.688 -13.804 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.450 8.669 -15.023 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -7.868 8.054 -14.142 1.00 0.00 H new ATOM 486 N GLU A 32 -3.962 5.781 -11.832 1.00 0.00 N ATOM 487 CA GLU A 32 -3.464 5.100 -10.642 1.00 0.00 C ATOM 488 C GLU A 32 -3.277 6.084 -9.490 1.00 0.00 C ATOM 489 O GLU A 32 -2.881 5.700 -8.390 1.00 0.00 O ATOM 490 CB GLU A 32 -2.140 4.396 -10.946 1.00 0.00 C ATOM 491 CG GLU A 32 -1.730 3.387 -9.887 1.00 0.00 C ATOM 492 CD GLU A 32 -0.308 2.894 -10.069 1.00 0.00 C ATOM 493 OE1 GLU A 32 0.126 2.750 -11.231 1.00 0.00 O ATOM 494 OE2 GLU A 32 0.371 2.653 -9.049 1.00 0.00 O ATOM 0 H GLU A 32 -3.233 6.125 -12.457 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.203 4.356 -10.345 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.220 3.889 -11.907 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.354 5.145 -11.046 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.830 3.840 -8.901 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.412 2.537 -9.917 1.00 0.00 H new ATOM 501 N SER A 33 -3.565 7.355 -9.753 1.00 0.00 N ATOM 502 CA SER A 33 -3.424 8.395 -8.741 1.00 0.00 C ATOM 503 C SER A 33 -4.762 8.678 -8.063 1.00 0.00 C ATOM 504 O SER A 33 -4.807 9.110 -6.911 1.00 0.00 O ATOM 505 CB SER A 33 -2.877 9.678 -9.370 1.00 0.00 C ATOM 506 OG SER A 33 -3.149 10.803 -8.553 1.00 0.00 O ATOM 0 H SER A 33 -3.897 7.689 -10.658 1.00 0.00 H new ATOM 0 HA SER A 33 -2.721 8.041 -7.987 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.801 9.584 -9.518 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.323 9.823 -10.354 1.00 0.00 H new ATOM 0 HG SER A 33 -2.788 11.610 -8.976 1.00 0.00 H new ATOM 512 N ARG A 34 -5.848 8.431 -8.788 1.00 0.00 N ATOM 513 CA ARG A 34 -7.187 8.660 -8.258 1.00 0.00 C ATOM 514 C ARG A 34 -7.596 7.537 -7.309 1.00 0.00 C ATOM 515 O ARG A 34 -8.419 7.736 -6.415 1.00 0.00 O ATOM 516 CB ARG A 34 -8.199 8.770 -9.401 1.00 0.00 C ATOM 517 CG ARG A 34 -8.256 10.150 -10.033 1.00 0.00 C ATOM 518 CD ARG A 34 -7.018 10.430 -10.872 1.00 0.00 C ATOM 519 NE ARG A 34 -6.770 11.862 -11.020 1.00 0.00 N ATOM 520 CZ ARG A 34 -7.386 12.625 -11.916 1.00 0.00 C ATOM 521 NH1 ARG A 34 -8.282 12.097 -12.738 1.00 0.00 N ATOM 522 NH2 ARG A 34 -7.107 13.920 -11.990 1.00 0.00 N ATOM 0 H ARG A 34 -5.827 8.073 -9.743 1.00 0.00 H new ATOM 0 HA ARG A 34 -7.175 9.597 -7.701 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -7.948 8.038 -10.169 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.189 8.511 -9.025 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.146 10.229 -10.658 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.347 10.905 -9.252 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -6.152 9.958 -10.409 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -7.138 9.979 -11.857 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.087 12.300 -10.402 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.500 11.102 -12.684 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.753 12.686 -13.425 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -6.419 14.330 -11.359 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.580 14.505 -12.678 1.00 0.00 H new ATOM 536 N ARG A 35 -7.015 6.359 -7.509 1.00 0.00 N ATOM 537 CA ARG A 35 -7.320 5.205 -6.673 1.00 0.00 C ATOM 538 C ARG A 35 -6.778 5.399 -5.260 1.00 0.00 C ATOM 539 O ARG A 35 -7.467 5.125 -4.277 1.00 0.00 O ATOM 540 CB ARG A 35 -6.730 3.933 -7.286 1.00 0.00 C ATOM 541 CG ARG A 35 -6.857 2.710 -6.393 1.00 0.00 C ATOM 542 CD ARG A 35 -6.268 1.474 -7.054 1.00 0.00 C ATOM 543 NE ARG A 35 -6.201 0.341 -6.134 1.00 0.00 N ATOM 544 CZ ARG A 35 -5.937 -0.902 -6.519 1.00 0.00 C ATOM 545 NH1 ARG A 35 -5.715 -1.172 -7.798 1.00 0.00 N ATOM 546 NH2 ARG A 35 -5.893 -1.880 -5.623 1.00 0.00 N ATOM 0 H ARG A 35 -6.330 6.179 -8.243 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.404 5.105 -6.618 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.228 3.733 -8.235 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.676 4.102 -7.508 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.349 2.895 -5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.908 2.535 -6.162 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.872 1.203 -7.920 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.268 1.702 -7.422 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.366 0.514 -5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.747 -0.423 -8.490 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.513 -2.128 -8.090 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.062 -1.677 -4.638 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.690 -2.835 -5.920 1.00 0.00 H new ATOM 560 N TRP A 36 -5.541 5.873 -5.166 1.00 0.00 N ATOM 561 CA TRP A 36 -4.907 6.104 -3.873 1.00 0.00 C ATOM 562 C TRP A 36 -5.599 7.236 -3.122 1.00 0.00 C ATOM 563 O TRP A 36 -5.831 7.141 -1.917 1.00 0.00 O ATOM 564 CB TRP A 36 -3.424 6.430 -4.060 1.00 0.00 C ATOM 565 CG TRP A 36 -2.723 5.494 -4.997 1.00 0.00 C ATOM 566 CD1 TRP A 36 -1.909 5.834 -6.039 1.00 0.00 C ATOM 567 CD2 TRP A 36 -2.777 4.063 -4.978 1.00 0.00 C ATOM 568 NE1 TRP A 36 -1.453 4.701 -6.669 1.00 0.00 N ATOM 569 CE2 TRP A 36 -1.970 3.602 -6.036 1.00 0.00 C ATOM 570 CE3 TRP A 36 -3.427 3.127 -4.169 1.00 0.00 C ATOM 571 CZ2 TRP A 36 -1.799 2.246 -6.305 1.00 0.00 C ATOM 572 CZ3 TRP A 36 -3.255 1.782 -4.437 1.00 0.00 C ATOM 573 CH2 TRP A 36 -2.446 1.352 -5.497 1.00 0.00 C ATOM 0 H TRP A 36 -4.957 6.105 -5.969 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.999 5.192 -3.283 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -3.328 7.448 -4.436 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.928 6.400 -3.090 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -1.660 6.845 -6.326 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -0.831 4.682 -7.477 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.052 3.449 -3.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.177 1.912 -7.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -3.753 1.050 -3.819 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.331 0.294 -5.680 1.00 0.00 H new ATOM 584 N GLN A 37 -5.925 8.305 -3.841 1.00 0.00 N ATOM 585 CA GLN A 37 -6.590 9.455 -3.240 1.00 0.00 C ATOM 586 C GLN A 37 -7.816 9.021 -2.444 1.00 0.00 C ATOM 587 O GLN A 37 -8.084 9.541 -1.361 1.00 0.00 O ATOM 588 CB GLN A 37 -6.997 10.458 -4.321 1.00 0.00 C ATOM 589 CG GLN A 37 -7.289 11.849 -3.782 1.00 0.00 C ATOM 590 CD GLN A 37 -6.029 12.604 -3.405 1.00 0.00 C ATOM 591 OE1 GLN A 37 -5.498 12.316 -2.222 1.00 0.00 O flip ATOM 592 NE2 GLN A 37 -5.539 13.437 -4.167 1.00 0.00 N flip ATOM 0 H GLN A 37 -5.740 8.399 -4.840 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.888 9.933 -2.557 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.200 10.524 -5.062 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.881 10.084 -4.837 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.838 12.418 -4.532 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.935 11.768 -2.908 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.980 13.627 -5.067 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.692 13.937 -3.899 1.00 0.00 H new ATOM 601 N LYS A 38 -8.560 8.064 -2.989 1.00 0.00 N ATOM 602 CA LYS A 38 -9.759 7.558 -2.331 1.00 0.00 C ATOM 603 C LYS A 38 -9.397 6.752 -1.088 1.00 0.00 C ATOM 604 O LYS A 38 -9.811 7.087 0.023 1.00 0.00 O ATOM 605 CB LYS A 38 -10.568 6.689 -3.297 1.00 0.00 C ATOM 606 CG LYS A 38 -11.062 7.440 -4.522 1.00 0.00 C ATOM 607 CD LYS A 38 -11.662 6.496 -5.550 1.00 0.00 C ATOM 608 CE LYS A 38 -11.543 7.057 -6.959 1.00 0.00 C ATOM 609 NZ LYS A 38 -12.450 8.218 -7.171 1.00 0.00 N ATOM 0 H LYS A 38 -8.353 7.623 -3.885 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.364 8.412 -2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.953 5.849 -3.620 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.424 6.272 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.809 8.175 -4.222 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.235 7.990 -4.971 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.157 5.531 -5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.712 6.320 -5.315 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.513 7.362 -7.143 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.778 6.276 -7.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.340 8.572 -8.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.435 7.921 -7.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.210 8.974 -6.498 1.00 0.00 H new ATOM 623 N ILE A 39 -8.623 5.690 -1.281 1.00 0.00 N ATOM 624 CA ILE A 39 -8.204 4.838 -0.174 1.00 0.00 C ATOM 625 C ILE A 39 -7.685 5.671 0.994 1.00 0.00 C ATOM 626 O ILE A 39 -8.011 5.406 2.151 1.00 0.00 O ATOM 627 CB ILE A 39 -7.109 3.847 -0.609 1.00 0.00 C ATOM 628 CG1 ILE A 39 -7.687 2.802 -1.566 1.00 0.00 C ATOM 629 CG2 ILE A 39 -6.490 3.174 0.607 1.00 0.00 C ATOM 630 CD1 ILE A 39 -6.635 2.069 -2.368 1.00 0.00 C ATOM 0 H ILE A 39 -8.273 5.398 -2.194 1.00 0.00 H new ATOM 0 HA ILE A 39 -9.084 4.278 0.144 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.328 4.399 -1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.266 2.077 -0.993 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.379 3.292 -2.251 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.718 2.476 0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.047 3.930 1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -7.261 2.633 1.155 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.117 1.344 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.072 2.784 -2.968 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.957 1.550 -1.690 1.00 0.00 H new ATOM 642 N ALA A 40 -6.878 6.679 0.682 1.00 0.00 N ATOM 643 CA ALA A 40 -6.317 7.553 1.705 1.00 0.00 C ATOM 644 C ALA A 40 -7.419 8.225 2.517 1.00 0.00 C ATOM 645 O ALA A 40 -7.390 8.215 3.748 1.00 0.00 O ATOM 646 CB ALA A 40 -5.416 8.600 1.068 1.00 0.00 C ATOM 0 H ALA A 40 -6.598 6.911 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.722 6.942 2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.004 9.246 1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.602 8.106 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.995 9.200 0.366 1.00 0.00 H new ATOM 652 N ASP A 41 -8.389 8.808 1.821 1.00 0.00 N ATOM 653 CA ASP A 41 -9.501 9.485 2.479 1.00 0.00 C ATOM 654 C ASP A 41 -10.056 8.637 3.619 1.00 0.00 C ATOM 655 O ASP A 41 -10.276 9.133 4.723 1.00 0.00 O ATOM 656 CB ASP A 41 -10.608 9.791 1.469 1.00 0.00 C ATOM 657 CG ASP A 41 -11.503 10.929 1.918 1.00 0.00 C ATOM 658 OD1 ASP A 41 -11.134 12.101 1.690 1.00 0.00 O ATOM 659 OD2 ASP A 41 -12.573 10.649 2.497 1.00 0.00 O ATOM 0 H ASP A 41 -8.428 8.826 0.802 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.129 10.422 2.895 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.160 10.043 0.508 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.212 8.897 1.314 1.00 0.00 H new ATOM 664 N GLU A 42 -10.279 7.356 3.342 1.00 0.00 N ATOM 665 CA GLU A 42 -10.810 6.440 4.345 1.00 0.00 C ATOM 666 C GLU A 42 -9.889 6.371 5.560 1.00 0.00 C ATOM 667 O GLU A 42 -10.345 6.428 6.703 1.00 0.00 O ATOM 668 CB GLU A 42 -10.990 5.043 3.748 1.00 0.00 C ATOM 669 CG GLU A 42 -12.351 4.825 3.109 1.00 0.00 C ATOM 670 CD GLU A 42 -13.492 5.010 4.090 1.00 0.00 C ATOM 671 OE1 GLU A 42 -13.260 4.857 5.307 1.00 0.00 O ATOM 672 OE2 GLU A 42 -14.618 5.309 3.639 1.00 0.00 O ATOM 0 H GLU A 42 -10.101 6.930 2.433 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.781 6.817 4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.216 4.874 3.000 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.843 4.300 4.532 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -12.474 5.521 2.279 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -12.395 3.819 2.691 1.00 0.00 H new ATOM 679 N LEU A 43 -8.591 6.247 5.306 1.00 0.00 N ATOM 680 CA LEU A 43 -7.605 6.169 6.378 1.00 0.00 C ATOM 681 C LEU A 43 -7.634 7.429 7.237 1.00 0.00 C ATOM 682 O LEU A 43 -7.852 7.363 8.446 1.00 0.00 O ATOM 683 CB LEU A 43 -6.205 5.967 5.796 1.00 0.00 C ATOM 684 CG LEU A 43 -5.867 4.549 5.335 1.00 0.00 C ATOM 685 CD1 LEU A 43 -4.862 4.583 4.195 1.00 0.00 C ATOM 686 CD2 LEU A 43 -5.332 3.724 6.497 1.00 0.00 C ATOM 0 H LEU A 43 -8.197 6.198 4.367 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.856 5.316 7.008 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.085 6.641 4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.474 6.267 6.547 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.780 4.078 4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.634 3.565 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.283 5.136 3.355 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.948 5.073 4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.097 2.718 6.151 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.430 4.192 6.891 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.086 3.670 7.283 1.00 0.00 H new ATOM 698 N GLY A 44 -7.416 8.577 6.603 1.00 0.00 N ATOM 699 CA GLY A 44 -7.423 9.836 7.324 1.00 0.00 C ATOM 700 C GLY A 44 -6.027 10.317 7.666 1.00 0.00 C ATOM 701 O GLY A 44 -5.740 11.511 7.598 1.00 0.00 O ATOM 0 H GLY A 44 -7.235 8.657 5.602 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.927 10.592 6.723 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.000 9.722 8.242 1.00 0.00 H new ATOM 705 N ASN A 45 -5.156 9.384 8.037 1.00 0.00 N ATOM 706 CA ASN A 45 -3.782 9.720 8.393 1.00 0.00 C ATOM 707 C ASN A 45 -2.860 9.593 7.184 1.00 0.00 C ATOM 708 O ASN A 45 -2.029 10.466 6.930 1.00 0.00 O ATOM 709 CB ASN A 45 -3.289 8.811 9.521 1.00 0.00 C ATOM 710 CG ASN A 45 -2.070 9.374 10.226 1.00 0.00 C ATOM 711 OD1 ASN A 45 -0.978 9.529 9.486 1.00 0.00 O flip ATOM 712 ND2 ASN A 45 -2.110 9.665 11.421 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.377 8.390 8.099 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.764 10.755 8.734 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.091 8.668 10.246 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -3.049 7.829 9.114 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.971 9.529 11.950 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.282 10.042 11.882 1.00 0.00 H new ATOM 719 N ARG A 46 -3.013 8.502 6.441 1.00 0.00 N ATOM 720 CA ARG A 46 -2.195 8.261 5.259 1.00 0.00 C ATOM 721 C ARG A 46 -2.672 9.110 4.085 1.00 0.00 C ATOM 722 O ARG A 46 -3.759 9.688 4.123 1.00 0.00 O ATOM 723 CB ARG A 46 -2.232 6.779 4.880 1.00 0.00 C ATOM 724 CG ARG A 46 -1.346 5.905 5.752 1.00 0.00 C ATOM 725 CD ARG A 46 0.128 6.200 5.520 1.00 0.00 C ATOM 726 NE ARG A 46 0.992 5.263 6.234 1.00 0.00 N ATOM 727 CZ ARG A 46 1.325 5.399 7.513 1.00 0.00 C ATOM 728 NH1 ARG A 46 0.867 6.427 8.215 1.00 0.00 N ATOM 729 NH2 ARG A 46 2.116 4.505 8.092 1.00 0.00 N ATOM 0 H ARG A 46 -3.696 7.771 6.637 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.169 8.543 5.495 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.259 6.421 4.947 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.924 6.671 3.840 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.590 6.070 6.801 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.546 4.855 5.539 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.344 6.151 4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.350 7.217 5.844 1.00 0.00 H new ATOM 0 HE ARG A 46 1.360 4.461 5.723 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.258 7.115 7.773 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.124 6.529 9.197 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.469 3.713 7.555 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.371 4.610 9.074 1.00 0.00 H new ATOM 743 N THR A 47 -1.853 9.181 3.040 1.00 0.00 N ATOM 744 CA THR A 47 -2.190 9.960 1.856 1.00 0.00 C ATOM 745 C THR A 47 -2.024 9.131 0.587 1.00 0.00 C ATOM 746 O THR A 47 -1.376 8.085 0.598 1.00 0.00 O ATOM 747 CB THR A 47 -1.317 11.224 1.747 1.00 0.00 C ATOM 748 OG1 THR A 47 0.043 10.859 1.482 1.00 0.00 O ATOM 749 CG2 THR A 47 -1.387 12.042 3.028 1.00 0.00 C ATOM 0 H THR A 47 -0.951 8.708 2.990 1.00 0.00 H new ATOM 0 HA THR A 47 -3.234 10.256 1.960 1.00 0.00 H new ATOM 0 HB THR A 47 -1.697 11.831 0.925 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.591 11.668 1.413 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.763 12.930 2.927 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.418 12.343 3.212 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.030 11.440 3.864 1.00 0.00 H new ATOM 757 N ALA A 48 -2.614 9.605 -0.505 1.00 0.00 N ATOM 758 CA ALA A 48 -2.529 8.909 -1.783 1.00 0.00 C ATOM 759 C ALA A 48 -1.139 8.321 -1.996 1.00 0.00 C ATOM 760 O ALA A 48 -0.994 7.138 -2.305 1.00 0.00 O ATOM 761 CB ALA A 48 -2.887 9.851 -2.923 1.00 0.00 C ATOM 0 H ALA A 48 -3.156 10.469 -0.530 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.244 8.087 -1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.819 9.317 -3.871 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.904 10.219 -2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.195 10.693 -2.930 1.00 0.00 H new ATOM 767 N LYS A 49 -0.117 9.154 -1.830 1.00 0.00 N ATOM 768 CA LYS A 49 1.263 8.717 -2.004 1.00 0.00 C ATOM 769 C LYS A 49 1.612 7.611 -1.013 1.00 0.00 C ATOM 770 O LYS A 49 1.769 6.452 -1.395 1.00 0.00 O ATOM 771 CB LYS A 49 2.220 9.898 -1.824 1.00 0.00 C ATOM 772 CG LYS A 49 2.508 10.649 -3.113 1.00 0.00 C ATOM 773 CD LYS A 49 3.552 9.933 -3.953 1.00 0.00 C ATOM 774 CE LYS A 49 4.902 9.895 -3.252 1.00 0.00 C ATOM 775 NZ LYS A 49 6.026 9.774 -4.221 1.00 0.00 N ATOM 0 H LYS A 49 -0.219 10.136 -1.575 1.00 0.00 H new ATOM 0 HA LYS A 49 1.368 8.322 -3.015 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.796 10.591 -1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.159 9.534 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.588 10.755 -3.687 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.855 11.655 -2.879 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.219 8.916 -4.159 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.654 10.436 -4.915 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.029 10.801 -2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.928 9.054 -2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.929 9.751 -3.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.919 8.897 -4.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.017 10.589 -4.867 1.00 0.00 H new ATOM 789 N GLN A 50 1.732 7.978 0.259 1.00 0.00 N ATOM 790 CA GLN A 50 2.062 7.015 1.303 1.00 0.00 C ATOM 791 C GLN A 50 1.360 5.684 1.058 1.00 0.00 C ATOM 792 O GLN A 50 1.861 4.626 1.440 1.00 0.00 O ATOM 793 CB GLN A 50 1.671 7.566 2.676 1.00 0.00 C ATOM 794 CG GLN A 50 2.396 8.851 3.044 1.00 0.00 C ATOM 795 CD GLN A 50 2.067 9.325 4.446 1.00 0.00 C ATOM 796 OE1 GLN A 50 2.110 8.550 5.402 1.00 0.00 O ATOM 797 NE2 GLN A 50 1.735 10.604 4.576 1.00 0.00 N ATOM 0 H GLN A 50 1.606 8.934 0.591 1.00 0.00 H new ATOM 0 HA GLN A 50 3.139 6.846 1.279 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.596 7.747 2.693 1.00 0.00 H new ATOM 0 HB3 GLN A 50 1.879 6.811 3.434 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.471 8.694 2.961 1.00 0.00 H new ATOM 0 HG3 GLN A 50 2.131 9.630 2.329 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.712 11.211 3.756 1.00 0.00 H new ATOM 0 HE22 GLN A 50 1.503 10.980 5.495 1.00 0.00 H new ATOM 806 N VAL A 51 0.196 5.743 0.418 1.00 0.00 N ATOM 807 CA VAL A 51 -0.575 4.542 0.120 1.00 0.00 C ATOM 808 C VAL A 51 -0.005 3.808 -1.089 1.00 0.00 C ATOM 809 O VAL A 51 0.097 2.582 -1.092 1.00 0.00 O ATOM 810 CB VAL A 51 -2.055 4.876 -0.146 1.00 0.00 C ATOM 811 CG1 VAL A 51 -2.826 3.622 -0.526 1.00 0.00 C ATOM 812 CG2 VAL A 51 -2.676 5.546 1.070 1.00 0.00 C ATOM 0 H VAL A 51 -0.234 6.610 0.096 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.508 3.898 0.997 1.00 0.00 H new ATOM 0 HB VAL A 51 -2.108 5.572 -0.983 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.869 3.878 -0.710 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -2.394 3.189 -1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.768 2.899 0.287 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -3.722 5.775 0.865 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.613 4.875 1.927 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -2.139 6.468 1.291 1.00 0.00 H new ATOM 822 N ALA A 52 0.365 4.568 -2.114 1.00 0.00 N ATOM 823 CA ALA A 52 0.927 3.991 -3.329 1.00 0.00 C ATOM 824 C ALA A 52 2.228 3.252 -3.035 1.00 0.00 C ATOM 825 O ALA A 52 2.408 2.105 -3.442 1.00 0.00 O ATOM 826 CB ALA A 52 1.157 5.075 -4.371 1.00 0.00 C ATOM 0 H ALA A 52 0.286 5.585 -2.127 1.00 0.00 H new ATOM 0 HA ALA A 52 0.211 3.270 -3.724 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.577 4.630 -5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.209 5.556 -4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 52 1.850 5.818 -3.976 1.00 0.00 H new ATOM 832 N SER A 53 3.134 3.918 -2.325 1.00 0.00 N ATOM 833 CA SER A 53 4.421 3.326 -1.980 1.00 0.00 C ATOM 834 C SER A 53 4.232 1.977 -1.293 1.00 0.00 C ATOM 835 O SER A 53 4.993 1.039 -1.526 1.00 0.00 O ATOM 836 CB SER A 53 5.212 4.268 -1.071 1.00 0.00 C ATOM 837 OG SER A 53 6.581 3.906 -1.028 1.00 0.00 O ATOM 0 H SER A 53 3.000 4.868 -1.978 1.00 0.00 H new ATOM 0 HA SER A 53 4.980 3.169 -2.903 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.115 5.292 -1.431 1.00 0.00 H new ATOM 0 HB3 SER A 53 4.794 4.243 -0.065 1.00 0.00 H new ATOM 0 HG SER A 53 7.065 4.524 -0.442 1.00 0.00 H new ATOM 843 N GLN A 54 3.212 1.890 -0.445 1.00 0.00 N ATOM 844 CA GLN A 54 2.923 0.657 0.277 1.00 0.00 C ATOM 845 C GLN A 54 2.502 -0.451 -0.684 1.00 0.00 C ATOM 846 O GLN A 54 3.055 -1.551 -0.660 1.00 0.00 O ATOM 847 CB GLN A 54 1.824 0.893 1.313 1.00 0.00 C ATOM 848 CG GLN A 54 1.921 -0.022 2.523 1.00 0.00 C ATOM 849 CD GLN A 54 3.171 0.226 3.344 1.00 0.00 C ATOM 850 OE1 GLN A 54 3.937 1.149 3.066 1.00 0.00 O ATOM 851 NE2 GLN A 54 3.384 -0.599 4.362 1.00 0.00 N ATOM 0 H GLN A 54 2.573 2.658 -0.241 1.00 0.00 H new ATOM 0 HA GLN A 54 3.833 0.344 0.788 1.00 0.00 H new ATOM 0 HB2 GLN A 54 1.868 1.929 1.647 1.00 0.00 H new ATOM 0 HB3 GLN A 54 0.853 0.752 0.839 1.00 0.00 H new ATOM 0 HG2 GLN A 54 1.043 0.121 3.153 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.909 -1.060 2.191 1.00 0.00 H new ATOM 0 HE21 GLN A 54 2.723 -1.351 4.556 1.00 0.00 H new ATOM 0 HE22 GLN A 54 4.209 -0.481 4.950 1.00 0.00 H new ATOM 860 N VAL A 55 1.520 -0.153 -1.529 1.00 0.00 N ATOM 861 CA VAL A 55 1.026 -1.123 -2.499 1.00 0.00 C ATOM 862 C VAL A 55 2.167 -1.706 -3.324 1.00 0.00 C ATOM 863 O VAL A 55 2.152 -2.884 -3.677 1.00 0.00 O ATOM 864 CB VAL A 55 -0.009 -0.490 -3.448 1.00 0.00 C ATOM 865 CG1 VAL A 55 -0.487 -1.508 -4.473 1.00 0.00 C ATOM 866 CG2 VAL A 55 -1.181 0.074 -2.659 1.00 0.00 C ATOM 0 H VAL A 55 1.051 0.752 -1.561 1.00 0.00 H new ATOM 0 HA VAL A 55 0.547 -1.922 -1.932 1.00 0.00 H new ATOM 0 HB VAL A 55 0.469 0.331 -3.982 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.218 -1.043 -5.135 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.362 -1.860 -5.060 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.948 -2.352 -3.960 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.902 0.517 -3.346 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -1.660 -0.727 -2.097 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.821 0.837 -1.969 1.00 0.00 H new ATOM 876 N GLN A 56 3.156 -0.871 -3.629 1.00 0.00 N ATOM 877 CA GLN A 56 4.306 -1.304 -4.413 1.00 0.00 C ATOM 878 C GLN A 56 4.981 -2.511 -3.770 1.00 0.00 C ATOM 879 O GLN A 56 5.240 -3.517 -4.431 1.00 0.00 O ATOM 880 CB GLN A 56 5.311 -0.160 -4.559 1.00 0.00 C ATOM 881 CG GLN A 56 4.789 1.008 -5.379 1.00 0.00 C ATOM 882 CD GLN A 56 4.614 0.660 -6.845 1.00 0.00 C ATOM 883 OE1 GLN A 56 3.754 -0.144 -7.205 1.00 0.00 O ATOM 884 NE2 GLN A 56 5.432 1.265 -7.699 1.00 0.00 N ATOM 0 H GLN A 56 3.183 0.108 -3.345 1.00 0.00 H new ATOM 0 HA GLN A 56 3.951 -1.594 -5.402 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.588 0.198 -3.567 1.00 0.00 H new ATOM 0 HB3 GLN A 56 6.219 -0.543 -5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.833 1.335 -4.971 1.00 0.00 H new ATOM 0 HG3 GLN A 56 5.478 1.847 -5.289 1.00 0.00 H new ATOM 0 HE21 GLN A 56 6.130 1.925 -7.356 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.362 1.070 -8.698 1.00 0.00 H new ATOM 893 N LYS A 57 5.263 -2.405 -2.476 1.00 0.00 N ATOM 894 CA LYS A 57 5.907 -3.487 -1.742 1.00 0.00 C ATOM 895 C LYS A 57 4.885 -4.531 -1.303 1.00 0.00 C ATOM 896 O LYS A 57 5.149 -5.336 -0.409 1.00 0.00 O ATOM 897 CB LYS A 57 6.644 -2.934 -0.519 1.00 0.00 C ATOM 898 CG LYS A 57 7.913 -2.176 -0.866 1.00 0.00 C ATOM 899 CD LYS A 57 8.316 -1.224 0.248 1.00 0.00 C ATOM 900 CE LYS A 57 9.064 -0.016 -0.295 1.00 0.00 C ATOM 901 NZ LYS A 57 8.163 0.905 -1.040 1.00 0.00 N ATOM 0 H LYS A 57 5.055 -1.580 -1.914 1.00 0.00 H new ATOM 0 HA LYS A 57 6.626 -3.965 -2.407 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.974 -2.272 0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.894 -3.759 0.148 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.721 -2.883 -1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.762 -1.615 -1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.427 -0.892 0.784 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.944 -1.749 0.967 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.532 0.522 0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.866 -0.351 -0.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.442 0.929 -2.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.182 0.569 -0.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.235 1.861 -0.638 1.00 0.00 H new ATOM 915 N TYR A 58 3.718 -4.513 -1.938 1.00 0.00 N ATOM 916 CA TYR A 58 2.656 -5.457 -1.612 1.00 0.00 C ATOM 917 C TYR A 58 2.387 -6.398 -2.782 1.00 0.00 C ATOM 918 O TYR A 58 2.147 -7.591 -2.592 1.00 0.00 O ATOM 919 CB TYR A 58 1.375 -4.708 -1.241 1.00 0.00 C ATOM 920 CG TYR A 58 1.262 -4.397 0.235 1.00 0.00 C ATOM 921 CD1 TYR A 58 2.386 -4.077 0.986 1.00 0.00 C ATOM 922 CD2 TYR A 58 0.031 -4.425 0.878 1.00 0.00 C ATOM 923 CE1 TYR A 58 2.288 -3.793 2.334 1.00 0.00 C ATOM 924 CE2 TYR A 58 -0.077 -4.141 2.226 1.00 0.00 C ATOM 925 CZ TYR A 58 1.054 -3.826 2.949 1.00 0.00 C ATOM 926 OH TYR A 58 0.950 -3.544 4.292 1.00 0.00 O ATOM 0 H TYR A 58 3.484 -3.855 -2.681 1.00 0.00 H new ATOM 0 HA TYR A 58 2.982 -6.051 -0.758 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.333 -3.776 -1.805 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.514 -5.304 -1.545 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.354 -4.050 0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -0.857 -4.673 0.315 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.172 -3.547 2.903 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -1.042 -4.166 2.711 1.00 0.00 H new ATOM 0 HH TYR A 58 0.012 -3.610 4.568 1.00 0.00 H new ATOM 936 N PHE A 59 2.429 -5.853 -3.994 1.00 0.00 N ATOM 937 CA PHE A 59 2.189 -6.643 -5.196 1.00 0.00 C ATOM 938 C PHE A 59 3.501 -6.961 -5.908 1.00 0.00 C ATOM 939 O PHE A 59 3.724 -8.090 -6.345 1.00 0.00 O ATOM 940 CB PHE A 59 1.249 -5.896 -6.144 1.00 0.00 C ATOM 941 CG PHE A 59 -0.131 -5.696 -5.585 1.00 0.00 C ATOM 942 CD1 PHE A 59 -0.318 -5.021 -4.389 1.00 0.00 C ATOM 943 CD2 PHE A 59 -1.241 -6.182 -6.256 1.00 0.00 C ATOM 944 CE1 PHE A 59 -1.586 -4.837 -3.873 1.00 0.00 C ATOM 945 CE2 PHE A 59 -2.513 -6.001 -5.744 1.00 0.00 C ATOM 946 CZ PHE A 59 -2.685 -5.326 -4.552 1.00 0.00 C ATOM 0 H PHE A 59 2.627 -4.868 -4.169 1.00 0.00 H new ATOM 0 HA PHE A 59 1.721 -7.581 -4.897 1.00 0.00 H new ATOM 0 HB2 PHE A 59 1.681 -4.924 -6.380 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.176 -6.448 -7.081 1.00 0.00 H new ATOM 0 HD1 PHE A 59 0.537 -4.635 -3.855 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.112 -6.709 -7.190 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -1.718 -4.311 -2.939 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -3.370 -6.387 -6.276 1.00 0.00 H new ATOM 0 HZ PHE A 59 -3.677 -5.181 -4.151 1.00 0.00 H new ATOM 956 N ILE A 60 4.363 -5.956 -6.022 1.00 0.00 N ATOM 957 CA ILE A 60 5.653 -6.128 -6.680 1.00 0.00 C ATOM 958 C ILE A 60 6.569 -7.036 -5.866 1.00 0.00 C ATOM 959 O ILE A 60 7.098 -8.022 -6.378 1.00 0.00 O ATOM 960 CB ILE A 60 6.355 -4.776 -6.904 1.00 0.00 C ATOM 961 CG1 ILE A 60 5.425 -3.810 -7.641 1.00 0.00 C ATOM 962 CG2 ILE A 60 7.647 -4.973 -7.682 1.00 0.00 C ATOM 963 CD1 ILE A 60 5.956 -2.395 -7.711 1.00 0.00 C ATOM 0 H ILE A 60 4.192 -5.015 -5.668 1.00 0.00 H new ATOM 0 HA ILE A 60 5.455 -6.590 -7.647 1.00 0.00 H new ATOM 0 HB ILE A 60 6.600 -4.345 -5.933 1.00 0.00 H new ATOM 0 HG12 ILE A 60 5.261 -4.178 -8.654 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.455 -3.801 -7.144 1.00 0.00 H new ATOM 0 HG21 ILE A 60 8.132 -4.008 -7.833 1.00 0.00 H new ATOM 0 HG22 ILE A 60 8.312 -5.630 -7.122 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.424 -5.422 -8.650 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.245 -1.766 -8.247 1.00 0.00 H new ATOM 0 HD12 ILE A 60 6.094 -2.008 -6.701 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.912 -2.391 -8.235 1.00 0.00 H new