USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 453 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 Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 164:sc= 1.65 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 101:sc= 0.75 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 23 ASN : amide:sc=-0.00809 X(o=-0.0081,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.853 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 49 HIS : no HE2:sc= -0.615 K(o=-0.61,f=-2.4) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -4.31! C(o=-4.3!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.634 -6.909 3.083 1.00 0.00 N ATOM 119 CA ARG A 11 1.193 -6.802 2.894 1.00 0.00 C ATOM 120 C ARG A 11 0.868 -6.028 1.619 1.00 0.00 C ATOM 121 O ARG A 11 1.253 -4.868 1.470 1.00 0.00 O ATOM 122 CB ARG A 11 0.549 -6.113 4.099 1.00 0.00 C ATOM 123 CG ARG A 11 -0.886 -5.675 3.855 1.00 0.00 C ATOM 124 CD ARG A 11 -1.231 -4.428 4.656 1.00 0.00 C ATOM 125 NE ARG A 11 -1.835 -4.755 5.945 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.131 -5.033 7.036 1.00 0.00 C ATOM 127 NH1 ARG A 11 0.194 -5.023 6.995 1.00 0.00 N ATOM 128 NH2 ARG A 11 -1.753 -5.320 8.172 1.00 0.00 N ATOM 0 HA ARG A 11 0.788 -7.810 2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.573 -6.793 4.951 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.145 -5.241 4.370 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.032 -5.479 2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.566 -6.483 4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.328 -3.840 4.818 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.918 -3.806 4.081 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.853 -4.771 6.011 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.676 -4.801 6.124 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.732 -5.237 7.835 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.772 -5.327 8.208 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.212 -5.534 9.010 1.00 0.00 H new ATOM 142 N ARG A 12 0.158 -6.679 0.704 1.00 0.00 N ATOM 143 CA ARG A 12 -0.217 -6.052 -0.559 1.00 0.00 C ATOM 144 C ARG A 12 -1.656 -5.547 -0.509 1.00 0.00 C ATOM 145 O ARG A 12 -2.570 -6.280 -0.132 1.00 0.00 O ATOM 146 CB ARG A 12 -0.053 -7.043 -1.712 1.00 0.00 C ATOM 147 CG ARG A 12 0.290 -6.384 -3.038 1.00 0.00 C ATOM 148 CD ARG A 12 0.530 -7.416 -4.129 1.00 0.00 C ATOM 149 NE ARG A 12 -0.698 -7.751 -4.844 1.00 0.00 N ATOM 150 CZ ARG A 12 -0.814 -8.797 -5.655 1.00 0.00 C ATOM 151 NH1 ARG A 12 0.218 -9.606 -5.851 1.00 0.00 N ATOM 152 NH2 ARG A 12 -1.965 -9.036 -6.271 1.00 0.00 N ATOM 0 H ARG A 12 -0.169 -7.639 0.813 1.00 0.00 H new ATOM 0 HA ARG A 12 0.443 -5.200 -0.724 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.730 -7.757 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.977 -7.610 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.522 -5.720 -3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.180 -5.766 -2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.267 -7.033 -4.834 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.950 -8.319 -3.687 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.511 -7.149 -4.714 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.104 -9.426 -5.379 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.126 -10.408 -6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.761 -8.416 -6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.053 -9.839 -6.893 1.00 0.00 H new ATOM 166 N VAL A 13 -1.850 -4.289 -0.891 1.00 0.00 N ATOM 167 CA VAL A 13 -3.177 -3.685 -0.891 1.00 0.00 C ATOM 168 C VAL A 13 -3.491 -3.048 -2.239 1.00 0.00 C ATOM 169 O VAL A 13 -2.702 -3.137 -3.180 1.00 0.00 O ATOM 170 CB VAL A 13 -3.308 -2.618 0.212 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.112 -3.242 1.585 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.312 -1.491 -0.017 1.00 0.00 C ATOM 0 H VAL A 13 -1.104 -3.668 -1.205 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.889 -4.487 -0.697 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.313 -2.199 0.170 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.208 -2.473 2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.867 -4.011 1.746 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.120 -3.690 1.643 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.418 -0.746 0.771 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.299 -1.892 -0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.505 -1.026 -0.984 1.00 0.00 H new ATOM 182 N LYS A 14 -4.649 -2.403 -2.327 1.00 0.00 N ATOM 183 CA LYS A 14 -5.070 -1.748 -3.560 1.00 0.00 C ATOM 184 C LYS A 14 -5.974 -0.556 -3.263 1.00 0.00 C ATOM 185 O LYS A 14 -6.990 -0.689 -2.579 1.00 0.00 O ATOM 186 CB LYS A 14 -5.799 -2.740 -4.468 1.00 0.00 C ATOM 187 CG LYS A 14 -6.147 -2.175 -5.834 1.00 0.00 C ATOM 188 CD LYS A 14 -7.376 -2.850 -6.420 1.00 0.00 C ATOM 189 CE LYS A 14 -7.335 -2.857 -7.941 1.00 0.00 C ATOM 190 NZ LYS A 14 -8.695 -2.997 -8.531 1.00 0.00 N ATOM 0 H LYS A 14 -5.314 -2.320 -1.558 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.177 -1.387 -4.071 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.176 -3.625 -4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.715 -3.065 -3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.325 -1.103 -5.751 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.302 -2.307 -6.509 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.441 -3.874 -6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.273 -2.332 -6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.878 -1.933 -8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.704 -3.677 -8.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.625 -2.998 -9.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.121 -3.890 -8.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.290 -2.201 -8.225 1.00 0.00 H new ATOM 204 N THR A 15 -5.601 0.610 -3.781 1.00 0.00 N ATOM 205 CA THR A 15 -6.378 1.824 -3.572 1.00 0.00 C ATOM 206 C THR A 15 -7.797 1.668 -4.107 1.00 0.00 C ATOM 207 O THR A 15 -8.002 1.512 -5.310 1.00 0.00 O ATOM 208 CB THR A 15 -5.717 3.039 -4.249 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.711 2.864 -5.670 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.292 3.228 -3.750 1.00 0.00 C ATOM 0 H THR A 15 -4.764 0.739 -4.349 1.00 0.00 H new ATOM 0 HA THR A 15 -6.415 1.993 -2.496 1.00 0.00 H new ATOM 0 HB THR A 15 -6.295 3.928 -3.995 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.528 3.723 -6.105 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.846 4.092 -4.242 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.302 3.390 -2.672 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.706 2.338 -3.978 1.00 0.00 H new ATOM 218 N ILE A 16 -8.772 1.712 -3.205 1.00 0.00 N ATOM 219 CA ILE A 16 -10.173 1.578 -3.589 1.00 0.00 C ATOM 220 C ILE A 16 -10.812 2.942 -3.822 1.00 0.00 C ATOM 221 O ILE A 16 -11.936 3.036 -4.317 1.00 0.00 O ATOM 222 CB ILE A 16 -10.979 0.821 -2.517 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.557 1.272 -1.117 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.792 -0.680 -2.674 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.483 0.791 -0.022 1.00 0.00 C ATOM 0 H ILE A 16 -8.618 1.839 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.193 1.008 -4.518 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.036 1.051 -2.650 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.549 0.908 -0.915 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.514 2.361 -1.093 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.368 -1.200 -1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -11.137 -0.988 -3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.736 -0.929 -2.565 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.122 1.148 0.943 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.487 1.176 -0.199 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.508 -0.299 -0.019 1.00 0.00 H new ATOM 237 N TYR A 17 -10.090 3.998 -3.463 1.00 0.00 N ATOM 238 CA TYR A 17 -10.586 5.357 -3.633 1.00 0.00 C ATOM 239 C TYR A 17 -9.493 6.273 -4.176 1.00 0.00 C ATOM 240 O TYR A 17 -8.305 5.984 -4.045 1.00 0.00 O ATOM 241 CB TYR A 17 -11.109 5.901 -2.302 1.00 0.00 C ATOM 242 CG TYR A 17 -12.242 5.089 -1.719 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.253 4.588 -2.530 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.303 4.823 -0.356 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.292 3.846 -2.001 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.336 4.080 0.181 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.328 3.595 -0.646 1.00 0.00 C ATOM 248 OH TYR A 17 -15.360 2.855 -0.115 1.00 0.00 O ATOM 0 H TYR A 17 -9.158 3.938 -3.052 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.403 5.331 -4.354 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.289 5.932 -1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.446 6.928 -2.446 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.226 4.782 -3.592 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.529 5.204 0.294 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.071 3.465 -2.645 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.367 3.880 1.242 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.236 2.769 0.853 1.00 0.00 H new ATOM 258 N ASP A 18 -9.906 7.378 -4.786 1.00 0.00 N ATOM 259 CA ASP A 18 -8.964 8.339 -5.349 1.00 0.00 C ATOM 260 C ASP A 18 -8.548 9.368 -4.302 1.00 0.00 C ATOM 261 O ASP A 18 -9.388 9.917 -3.589 1.00 0.00 O ATOM 262 CB ASP A 18 -9.581 9.044 -6.558 1.00 0.00 C ATOM 263 CG ASP A 18 -10.441 8.114 -7.393 1.00 0.00 C ATOM 264 OD1 ASP A 18 -11.462 7.621 -6.870 1.00 0.00 O ATOM 265 OD2 ASP A 18 -10.093 7.883 -8.569 1.00 0.00 O ATOM 0 H ASP A 18 -10.887 7.631 -4.904 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.076 7.794 -5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -10.185 9.884 -6.216 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -8.786 9.456 -7.180 1.00 0.00 H new ATOM 270 N CYS A 19 -7.247 9.623 -4.216 1.00 0.00 N ATOM 271 CA CYS A 19 -6.718 10.584 -3.256 1.00 0.00 C ATOM 272 C CYS A 19 -5.689 11.500 -3.912 1.00 0.00 C ATOM 273 O CYS A 19 -4.944 11.077 -4.795 1.00 0.00 O ATOM 274 CB CYS A 19 -6.087 9.856 -2.068 1.00 0.00 C ATOM 275 SG CYS A 19 -6.159 10.777 -0.513 1.00 0.00 S ATOM 0 H CYS A 19 -6.539 9.177 -4.800 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.546 11.196 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.590 8.898 -1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.045 9.639 -2.301 1.00 0.00 H new ATOM 0 HG CYS A 19 -7.125 10.313 0.222 1.00 0.00 H new ATOM 281 N GLN A 20 -5.657 12.754 -3.474 1.00 0.00 N ATOM 282 CA GLN A 20 -4.721 13.729 -4.021 1.00 0.00 C ATOM 283 C GLN A 20 -3.873 14.350 -2.916 1.00 0.00 C ATOM 284 O GLN A 20 -4.119 15.479 -2.492 1.00 0.00 O ATOM 285 CB GLN A 20 -5.476 14.823 -4.778 1.00 0.00 C ATOM 286 CG GLN A 20 -4.573 15.916 -5.327 1.00 0.00 C ATOM 287 CD GLN A 20 -4.053 15.602 -6.716 1.00 0.00 C ATOM 288 OE1 GLN A 20 -3.925 14.437 -7.094 1.00 0.00 O ATOM 289 NE2 GLN A 20 -3.751 16.641 -7.484 1.00 0.00 N ATOM 0 H GLN A 20 -6.268 13.119 -2.743 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.058 13.210 -4.713 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.026 14.369 -5.602 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.213 15.272 -4.112 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.123 16.857 -5.353 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.730 16.058 -4.651 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.873 17.590 -7.130 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.397 16.491 -8.429 1.00 0.00 H new ATOM 298 N ALA A 21 -2.875 13.605 -2.453 1.00 0.00 N ATOM 299 CA ALA A 21 -1.991 14.084 -1.397 1.00 0.00 C ATOM 300 C ALA A 21 -1.471 15.483 -1.710 1.00 0.00 C ATOM 301 O ALA A 21 -1.190 15.809 -2.863 1.00 0.00 O ATOM 302 CB ALA A 21 -0.830 13.119 -1.203 1.00 0.00 C ATOM 0 H ALA A 21 -2.658 12.668 -2.792 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.565 14.136 -0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.178 13.489 -0.412 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.215 12.137 -0.927 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.264 13.039 -2.131 1.00 0.00 H new ATOM 308 N ASP A 22 -1.345 16.307 -0.675 1.00 0.00 N ATOM 309 CA ASP A 22 -0.859 17.672 -0.839 1.00 0.00 C ATOM 310 C ASP A 22 0.589 17.792 -0.375 1.00 0.00 C ATOM 311 O ASP A 22 1.368 18.563 -0.933 1.00 0.00 O ATOM 312 CB ASP A 22 -1.740 18.647 -0.057 1.00 0.00 C ATOM 313 CG ASP A 22 -1.434 20.095 -0.388 1.00 0.00 C ATOM 314 OD1 ASP A 22 -0.560 20.683 0.282 1.00 0.00 O ATOM 315 OD2 ASP A 22 -2.070 20.641 -1.314 1.00 0.00 O ATOM 0 H ASP A 22 -1.573 16.053 0.286 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.905 17.923 -1.899 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.788 18.441 -0.275 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.599 18.484 1.011 1.00 0.00 H new ATOM 320 N ASN A 23 0.942 17.024 0.651 1.00 0.00 N ATOM 321 CA ASN A 23 2.296 17.046 1.191 1.00 0.00 C ATOM 322 C ASN A 23 3.175 16.007 0.500 1.00 0.00 C ATOM 323 O ASN A 23 2.676 15.026 -0.052 1.00 0.00 O ATOM 324 CB ASN A 23 2.271 16.786 2.699 1.00 0.00 C ATOM 325 CG ASN A 23 1.431 17.804 3.446 1.00 0.00 C ATOM 326 OD1 ASN A 23 0.485 17.448 4.150 1.00 0.00 O ATOM 327 ND2 ASN A 23 1.774 19.078 3.296 1.00 0.00 N ATOM 0 H ASN A 23 0.309 16.379 1.125 1.00 0.00 H new ATOM 0 HA ASN A 23 2.717 18.034 1.006 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.878 15.787 2.886 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.290 16.806 3.086 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.246 19.808 3.774 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.565 19.327 2.703 1.00 0.00 H new ATOM 334 N ASP A 24 4.483 16.230 0.536 1.00 0.00 N ATOM 335 CA ASP A 24 5.432 15.312 -0.086 1.00 0.00 C ATOM 336 C ASP A 24 5.495 13.995 0.681 1.00 0.00 C ATOM 337 O ASP A 24 5.781 12.944 0.106 1.00 0.00 O ATOM 338 CB ASP A 24 6.822 15.947 -0.148 1.00 0.00 C ATOM 339 CG ASP A 24 7.264 16.507 1.190 1.00 0.00 C ATOM 340 OD1 ASP A 24 7.838 15.741 1.992 1.00 0.00 O ATOM 341 OD2 ASP A 24 7.035 17.709 1.435 1.00 0.00 O ATOM 0 H ASP A 24 4.912 17.037 0.989 1.00 0.00 H new ATOM 0 HA ASP A 24 5.090 15.106 -1.100 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.544 15.202 -0.483 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.821 16.745 -0.890 1.00 0.00 H new ATOM 346 N ASP A 25 5.228 14.058 1.981 1.00 0.00 N ATOM 347 CA ASP A 25 5.255 12.871 2.826 1.00 0.00 C ATOM 348 C ASP A 25 4.132 11.910 2.450 1.00 0.00 C ATOM 349 O ASP A 25 4.323 10.695 2.427 1.00 0.00 O ATOM 350 CB ASP A 25 5.134 13.264 4.299 1.00 0.00 C ATOM 351 CG ASP A 25 4.460 12.191 5.132 1.00 0.00 C ATOM 352 OD1 ASP A 25 4.826 11.007 4.982 1.00 0.00 O ATOM 353 OD2 ASP A 25 3.568 12.537 5.933 1.00 0.00 O ATOM 0 H ASP A 25 4.990 14.920 2.472 1.00 0.00 H new ATOM 0 HA ASP A 25 6.208 12.366 2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.127 13.462 4.702 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.567 14.191 4.379 1.00 0.00 H new ATOM 358 N GLU A 26 2.960 12.464 2.155 1.00 0.00 N ATOM 359 CA GLU A 26 1.805 11.656 1.782 1.00 0.00 C ATOM 360 C GLU A 26 1.937 11.148 0.349 1.00 0.00 C ATOM 361 O GLU A 26 2.251 11.912 -0.566 1.00 0.00 O ATOM 362 CB GLU A 26 0.517 12.468 1.929 1.00 0.00 C ATOM 363 CG GLU A 26 -0.082 12.410 3.325 1.00 0.00 C ATOM 364 CD GLU A 26 -0.975 11.201 3.527 1.00 0.00 C ATOM 365 OE1 GLU A 26 -2.089 11.186 2.962 1.00 0.00 O ATOM 366 OE2 GLU A 26 -0.561 10.272 4.250 1.00 0.00 O ATOM 0 H GLU A 26 2.786 13.469 2.167 1.00 0.00 H new ATOM 0 HA GLU A 26 1.763 10.797 2.452 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.721 13.508 1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.218 12.102 1.212 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.722 12.390 4.061 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.658 13.317 3.507 1.00 0.00 H new ATOM 373 N LEU A 27 1.697 9.855 0.161 1.00 0.00 N ATOM 374 CA LEU A 27 1.789 9.244 -1.160 1.00 0.00 C ATOM 375 C LEU A 27 0.565 9.583 -2.004 1.00 0.00 C ATOM 376 O LEU A 27 -0.572 9.388 -1.574 1.00 0.00 O ATOM 377 CB LEU A 27 1.930 7.726 -1.032 1.00 0.00 C ATOM 378 CG LEU A 27 2.037 6.949 -2.345 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.372 7.223 -3.020 1.00 0.00 C ATOM 380 CD2 LEU A 27 1.858 5.458 -2.098 1.00 0.00 C ATOM 0 H LEU A 27 1.437 9.210 0.907 1.00 0.00 H new ATOM 0 HA LEU A 27 2.672 9.645 -1.658 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.816 7.513 -0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.072 7.347 -0.478 1.00 0.00 H new ATOM 0 HG LEU A 27 1.241 7.285 -3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.430 6.662 -3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.461 8.289 -3.232 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.183 6.915 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.937 4.921 -3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.632 5.107 -1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.877 5.277 -1.659 1.00 0.00 H new ATOM 392 N THR A 28 0.805 10.090 -3.208 1.00 0.00 N ATOM 393 CA THR A 28 -0.278 10.455 -4.114 1.00 0.00 C ATOM 394 C THR A 28 -0.635 9.297 -5.039 1.00 0.00 C ATOM 395 O THR A 28 0.200 8.826 -5.812 1.00 0.00 O ATOM 396 CB THR A 28 0.093 11.683 -4.967 1.00 0.00 C ATOM 397 OG1 THR A 28 0.695 12.688 -4.143 1.00 0.00 O ATOM 398 CG2 THR A 28 -1.137 12.255 -5.655 1.00 0.00 C ATOM 0 H THR A 28 1.740 10.258 -3.579 1.00 0.00 H new ATOM 0 HA THR A 28 -1.140 10.700 -3.494 1.00 0.00 H new ATOM 0 HB THR A 28 0.803 11.366 -5.731 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.930 13.465 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.850 13.121 -6.251 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.577 11.497 -6.303 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.867 12.557 -4.904 1.00 0.00 H new ATOM 406 N PHE A 29 -1.881 8.843 -4.957 1.00 0.00 N ATOM 407 CA PHE A 29 -2.348 7.739 -5.787 1.00 0.00 C ATOM 408 C PHE A 29 -3.793 7.963 -6.225 1.00 0.00 C ATOM 409 O PHE A 29 -4.389 8.999 -5.930 1.00 0.00 O ATOM 410 CB PHE A 29 -2.234 6.416 -5.027 1.00 0.00 C ATOM 411 CG PHE A 29 -2.971 6.411 -3.718 1.00 0.00 C ATOM 412 CD1 PHE A 29 -4.302 6.031 -3.660 1.00 0.00 C ATOM 413 CD2 PHE A 29 -2.332 6.785 -2.547 1.00 0.00 C ATOM 414 CE1 PHE A 29 -4.983 6.026 -2.458 1.00 0.00 C ATOM 415 CE2 PHE A 29 -3.008 6.781 -1.341 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.335 6.400 -1.296 1.00 0.00 C ATOM 0 H PHE A 29 -2.585 9.222 -4.324 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.718 7.694 -6.676 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.618 5.612 -5.654 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.181 6.201 -4.843 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.813 5.735 -4.564 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.294 7.083 -2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.021 5.730 -2.426 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.499 7.075 -0.435 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.865 6.394 -0.355 1.00 0.00 H new ATOM 426 N ILE A 30 -4.349 6.984 -6.932 1.00 0.00 N ATOM 427 CA ILE A 30 -5.722 7.073 -7.409 1.00 0.00 C ATOM 428 C ILE A 30 -6.395 5.704 -7.409 1.00 0.00 C ATOM 429 O ILE A 30 -5.726 4.674 -7.342 1.00 0.00 O ATOM 430 CB ILE A 30 -5.787 7.663 -8.831 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.963 6.810 -9.798 1.00 0.00 C ATOM 432 CG2 ILE A 30 -5.291 9.101 -8.831 1.00 0.00 C ATOM 433 CD1 ILE A 30 -5.384 6.958 -11.243 1.00 0.00 C ATOM 0 H ILE A 30 -3.869 6.121 -7.186 1.00 0.00 H new ATOM 0 HA ILE A 30 -6.251 7.736 -6.724 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.825 7.657 -9.164 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.912 7.082 -9.705 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -5.048 5.763 -9.509 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.343 9.504 -9.842 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.915 9.701 -8.169 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.259 9.130 -8.482 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.757 6.325 -11.871 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.426 6.658 -11.351 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.272 7.998 -11.550 1.00 0.00 H new ATOM 445 N GLU A 31 -7.722 5.702 -7.485 1.00 0.00 N ATOM 446 CA GLU A 31 -8.485 4.459 -7.493 1.00 0.00 C ATOM 447 C GLU A 31 -8.000 3.533 -8.604 1.00 0.00 C ATOM 448 O GLU A 31 -7.944 3.919 -9.770 1.00 0.00 O ATOM 449 CB GLU A 31 -9.976 4.752 -7.671 1.00 0.00 C ATOM 450 CG GLU A 31 -10.871 3.565 -7.352 1.00 0.00 C ATOM 451 CD GLU A 31 -12.153 3.568 -8.162 1.00 0.00 C ATOM 452 OE1 GLU A 31 -13.076 4.330 -7.807 1.00 0.00 O ATOM 453 OE2 GLU A 31 -12.234 2.808 -9.149 1.00 0.00 O ATOM 0 H GLU A 31 -8.291 6.547 -7.542 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.333 3.961 -6.536 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.253 5.588 -7.029 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.156 5.066 -8.699 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.326 2.641 -7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.116 3.575 -6.290 1.00 0.00 H new ATOM 460 N GLY A 32 -7.651 2.304 -8.231 1.00 0.00 N ATOM 461 CA GLY A 32 -7.175 1.341 -9.207 1.00 0.00 C ATOM 462 C GLY A 32 -5.669 1.170 -9.166 1.00 0.00 C ATOM 463 O GLY A 32 -5.071 0.669 -10.117 1.00 0.00 O ATOM 0 H GLY A 32 -7.690 1.959 -7.272 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.652 0.378 -9.025 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.474 1.662 -10.205 1.00 0.00 H new ATOM 467 N GLU A 33 -5.057 1.590 -8.063 1.00 0.00 N ATOM 468 CA GLU A 33 -3.611 1.483 -7.905 1.00 0.00 C ATOM 469 C GLU A 33 -3.254 0.427 -6.863 1.00 0.00 C ATOM 470 O GLU A 33 -4.067 0.089 -6.002 1.00 0.00 O ATOM 471 CB GLU A 33 -3.019 2.834 -7.502 1.00 0.00 C ATOM 472 CG GLU A 33 -3.073 3.878 -8.605 1.00 0.00 C ATOM 473 CD GLU A 33 -2.155 3.547 -9.766 1.00 0.00 C ATOM 474 OE1 GLU A 33 -1.111 2.902 -9.531 1.00 0.00 O ATOM 475 OE2 GLU A 33 -2.480 3.932 -10.908 1.00 0.00 O ATOM 0 H GLU A 33 -5.539 2.007 -7.267 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.188 1.180 -8.863 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.555 3.210 -6.631 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.982 2.691 -7.200 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.097 3.964 -8.969 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.798 4.850 -8.195 1.00 0.00 H new ATOM 482 N VAL A 34 -2.034 -0.092 -6.949 1.00 0.00 N ATOM 483 CA VAL A 34 -1.568 -1.109 -6.014 1.00 0.00 C ATOM 484 C VAL A 34 -0.406 -0.592 -5.173 1.00 0.00 C ATOM 485 O VAL A 34 0.546 -0.016 -5.700 1.00 0.00 O ATOM 486 CB VAL A 34 -1.126 -2.388 -6.750 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.563 -3.403 -5.767 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.288 -2.980 -7.533 1.00 0.00 C ATOM 0 H VAL A 34 -1.350 0.175 -7.657 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.408 -1.347 -5.361 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.338 -2.126 -7.456 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.256 -4.300 -6.306 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.299 -2.975 -5.255 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.327 -3.663 -5.035 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.958 -3.883 -8.047 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.099 -3.228 -6.849 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.641 -2.254 -8.266 1.00 0.00 H new ATOM 498 N ILE A 35 -0.490 -0.803 -3.864 1.00 0.00 N ATOM 499 CA ILE A 35 0.556 -0.360 -2.950 1.00 0.00 C ATOM 500 C ILE A 35 1.185 -1.542 -2.220 1.00 0.00 C ATOM 501 O ILE A 35 0.542 -2.571 -2.015 1.00 0.00 O ATOM 502 CB ILE A 35 0.010 0.639 -1.913 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.753 1.766 -2.611 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.147 1.202 -1.072 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.538 2.644 -1.660 1.00 0.00 C ATOM 0 H ILE A 35 -1.272 -1.278 -3.412 1.00 0.00 H new ATOM 0 HA ILE A 35 1.316 0.135 -3.555 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.680 0.115 -1.252 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.046 2.384 -3.164 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.437 1.333 -3.341 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.746 1.907 -0.343 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.651 0.388 -0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.859 1.715 -1.719 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.054 3.421 -2.224 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.269 2.038 -1.125 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.857 3.106 -0.945 1.00 0.00 H new ATOM 517 N ILE A 36 2.445 -1.384 -1.828 1.00 0.00 N ATOM 518 CA ILE A 36 3.160 -2.438 -1.118 1.00 0.00 C ATOM 519 C ILE A 36 3.581 -1.975 0.272 1.00 0.00 C ATOM 520 O ILE A 36 4.594 -1.294 0.431 1.00 0.00 O ATOM 521 CB ILE A 36 4.409 -2.893 -1.895 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.024 -3.340 -3.307 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.114 -4.017 -1.152 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.269 -4.651 -3.341 1.00 0.00 C ATOM 0 H ILE A 36 2.991 -0.538 -1.990 1.00 0.00 H new ATOM 0 HA ILE A 36 2.473 -3.279 -1.026 1.00 0.00 H new ATOM 0 HB ILE A 36 5.095 -2.050 -1.976 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.413 -2.566 -3.770 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.928 -3.435 -3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.995 -4.328 -1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.418 -3.667 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.436 -4.863 -1.044 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.029 -4.906 -4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.886 -5.438 -2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.347 -4.555 -2.767 1.00 0.00 H new ATOM 536 N VAL A 37 2.796 -2.350 1.278 1.00 0.00 N ATOM 537 CA VAL A 37 3.089 -1.976 2.656 1.00 0.00 C ATOM 538 C VAL A 37 4.392 -2.610 3.134 1.00 0.00 C ATOM 539 O VAL A 37 4.490 -3.830 3.266 1.00 0.00 O ATOM 540 CB VAL A 37 1.950 -2.395 3.605 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.199 -1.860 5.007 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.609 -1.912 3.073 1.00 0.00 C ATOM 0 H VAL A 37 1.953 -2.912 1.164 1.00 0.00 H new ATOM 0 HA VAL A 37 3.188 -0.891 2.675 1.00 0.00 H new ATOM 0 HB VAL A 37 1.925 -3.484 3.656 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.384 -2.166 5.663 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.140 -2.258 5.387 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.252 -0.772 4.977 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.184 -2.217 3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.620 -0.825 2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.429 -2.348 2.090 1.00 0.00 H new ATOM 552 N THR A 38 5.391 -1.772 3.390 1.00 0.00 N ATOM 553 CA THR A 38 6.688 -2.249 3.852 1.00 0.00 C ATOM 554 C THR A 38 7.049 -1.642 5.202 1.00 0.00 C ATOM 555 O THR A 38 7.753 -2.257 6.003 1.00 0.00 O ATOM 556 CB THR A 38 7.802 -1.918 2.840 1.00 0.00 C ATOM 557 OG1 THR A 38 7.825 -0.510 2.580 1.00 0.00 O ATOM 558 CG2 THR A 38 7.592 -2.676 1.537 1.00 0.00 C ATOM 0 H THR A 38 5.327 -0.759 3.285 1.00 0.00 H new ATOM 0 HA THR A 38 6.608 -3.331 3.953 1.00 0.00 H new ATOM 0 HB THR A 38 8.756 -2.223 3.270 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.537 -0.308 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.390 -2.426 0.838 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.604 -3.748 1.734 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.631 -2.397 1.105 1.00 0.00 H new ATOM 566 N GLY A 39 6.561 -0.431 5.451 1.00 0.00 N ATOM 567 CA GLY A 39 6.841 0.240 6.707 1.00 0.00 C ATOM 568 C GLY A 39 5.581 0.675 7.428 1.00 0.00 C ATOM 569 O GLY A 39 5.540 1.750 8.025 1.00 0.00 O ATOM 0 H GLY A 39 5.976 0.098 4.804 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.412 -0.428 7.352 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.466 1.112 6.517 1.00 0.00 H new ATOM 573 N GLU A 40 4.549 -0.162 7.370 1.00 0.00 N ATOM 574 CA GLU A 40 3.281 0.145 8.020 1.00 0.00 C ATOM 575 C GLU A 40 3.509 0.856 9.350 1.00 0.00 C ATOM 576 O GLU A 40 4.275 0.388 10.192 1.00 0.00 O ATOM 577 CB GLU A 40 2.476 -1.136 8.245 1.00 0.00 C ATOM 578 CG GLU A 40 2.762 -1.809 9.577 1.00 0.00 C ATOM 579 CD GLU A 40 4.199 -2.284 9.693 1.00 0.00 C ATOM 580 OE1 GLU A 40 4.763 -2.722 8.667 1.00 0.00 O ATOM 581 OE2 GLU A 40 4.757 -2.220 10.807 1.00 0.00 O ATOM 0 H GLU A 40 4.567 -1.056 6.880 1.00 0.00 H new ATOM 0 HA GLU A 40 2.718 0.810 7.365 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.413 -0.902 8.187 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.693 -1.837 7.439 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.547 -1.111 10.386 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.091 -2.659 9.702 1.00 0.00 H new ATOM 588 N GLU A 41 2.839 1.990 9.531 1.00 0.00 N ATOM 589 CA GLU A 41 2.971 2.766 10.758 1.00 0.00 C ATOM 590 C GLU A 41 2.017 2.253 11.832 1.00 0.00 C ATOM 591 O GLU A 41 2.444 1.805 12.895 1.00 0.00 O ATOM 592 CB GLU A 41 2.698 4.246 10.483 1.00 0.00 C ATOM 593 CG GLU A 41 3.324 5.181 11.504 1.00 0.00 C ATOM 594 CD GLU A 41 2.841 6.611 11.361 1.00 0.00 C ATOM 595 OE1 GLU A 41 1.747 6.924 11.878 1.00 0.00 O ATOM 596 OE2 GLU A 41 3.555 7.418 10.729 1.00 0.00 O ATOM 0 H GLU A 41 2.200 2.391 8.844 1.00 0.00 H new ATOM 0 HA GLU A 41 3.993 2.653 11.121 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.076 4.498 9.492 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.621 4.411 10.465 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.094 4.823 12.508 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.408 5.156 11.397 1.00 0.00 H new ATOM 603 N ASP A 42 0.721 2.321 11.545 1.00 0.00 N ATOM 604 CA ASP A 42 -0.295 1.863 12.486 1.00 0.00 C ATOM 605 C ASP A 42 -1.410 1.115 11.758 1.00 0.00 C ATOM 606 O ASP A 42 -1.340 0.903 10.549 1.00 0.00 O ATOM 607 CB ASP A 42 -0.878 3.048 13.257 1.00 0.00 C ATOM 608 CG ASP A 42 0.194 3.888 13.924 1.00 0.00 C ATOM 609 OD1 ASP A 42 0.884 3.364 14.823 1.00 0.00 O ATOM 610 OD2 ASP A 42 0.341 5.068 13.546 1.00 0.00 O ATOM 0 H ASP A 42 0.350 2.689 10.669 1.00 0.00 H new ATOM 0 HA ASP A 42 0.178 1.179 13.191 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.454 3.674 12.575 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.571 2.680 14.014 1.00 0.00 H new ATOM 615 N GLN A 43 -2.435 0.719 12.506 1.00 0.00 N ATOM 616 CA GLN A 43 -3.561 -0.007 11.934 1.00 0.00 C ATOM 617 C GLN A 43 -4.471 0.933 11.149 1.00 0.00 C ATOM 618 O GLN A 43 -5.465 0.504 10.563 1.00 0.00 O ATOM 619 CB GLN A 43 -4.360 -0.705 13.036 1.00 0.00 C ATOM 620 CG GLN A 43 -3.826 -2.084 13.392 1.00 0.00 C ATOM 621 CD GLN A 43 -4.791 -2.878 14.251 1.00 0.00 C ATOM 622 OE1 GLN A 43 -5.984 -2.958 13.955 1.00 0.00 O ATOM 623 NE2 GLN A 43 -4.277 -3.471 15.323 1.00 0.00 N ATOM 0 H GLN A 43 -2.508 0.889 13.509 1.00 0.00 H new ATOM 0 HA GLN A 43 -3.166 -0.759 11.250 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.354 -0.080 13.929 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -5.399 -0.797 12.718 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.620 -2.638 12.476 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -2.878 -1.978 13.920 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.283 -3.378 15.530 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.877 -4.020 15.939 1.00 0.00 H new ATOM 632 N GLU A 44 -4.125 2.217 11.143 1.00 0.00 N ATOM 633 CA GLU A 44 -4.912 3.217 10.431 1.00 0.00 C ATOM 634 C GLU A 44 -4.130 3.787 9.252 1.00 0.00 C ATOM 635 O GLU A 44 -4.692 4.047 8.188 1.00 0.00 O ATOM 636 CB GLU A 44 -5.321 4.346 11.380 1.00 0.00 C ATOM 637 CG GLU A 44 -6.087 3.867 12.602 1.00 0.00 C ATOM 638 CD GLU A 44 -6.213 4.938 13.668 1.00 0.00 C ATOM 639 OE1 GLU A 44 -5.180 5.297 14.271 1.00 0.00 O ATOM 640 OE2 GLU A 44 -7.343 5.415 13.900 1.00 0.00 O ATOM 0 H GLU A 44 -3.305 2.589 11.623 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.809 2.731 10.048 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.427 4.876 11.707 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.935 5.063 10.835 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.082 3.543 12.298 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.584 2.997 13.024 1.00 0.00 H new ATOM 647 N TRP A 45 -2.830 3.979 9.450 1.00 0.00 N ATOM 648 CA TRP A 45 -1.970 4.518 8.403 1.00 0.00 C ATOM 649 C TRP A 45 -0.811 3.572 8.110 1.00 0.00 C ATOM 650 O TRP A 45 -0.153 3.080 9.026 1.00 0.00 O ATOM 651 CB TRP A 45 -1.433 5.891 8.813 1.00 0.00 C ATOM 652 CG TRP A 45 -2.501 6.935 8.930 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.352 7.123 9.982 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.832 7.935 7.960 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.194 8.179 9.723 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.894 8.694 8.490 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.335 8.264 6.697 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.464 9.759 7.798 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.903 9.321 6.011 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.958 10.059 6.563 1.00 0.00 C ATOM 0 H TRP A 45 -2.349 3.770 10.325 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.566 4.624 7.496 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.917 5.801 9.769 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.694 6.218 8.081 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.362 6.530 10.884 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -4.923 8.523 10.348 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.521 7.702 6.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.278 10.329 8.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.527 9.582 5.033 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.380 10.880 6.003 1.00 0.00 H new ATOM 671 N TRP A 46 -0.567 3.323 6.828 1.00 0.00 N ATOM 672 CA TRP A 46 0.515 2.436 6.415 1.00 0.00 C ATOM 673 C TRP A 46 1.460 3.142 5.450 1.00 0.00 C ATOM 674 O TRP A 46 1.202 4.270 5.028 1.00 0.00 O ATOM 675 CB TRP A 46 -0.055 1.176 5.759 1.00 0.00 C ATOM 676 CG TRP A 46 -0.787 0.287 6.718 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.656 0.264 8.078 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.762 -0.709 6.390 1.00 0.00 C ATOM 679 NE1 TRP A 46 -1.491 -0.687 8.615 1.00 0.00 N ATOM 680 CE2 TRP A 46 -2.181 -1.296 7.600 1.00 0.00 C ATOM 681 CE3 TRP A 46 -2.324 -1.159 5.194 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -3.133 -2.310 7.644 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -3.268 -2.166 5.238 1.00 0.00 C ATOM 684 CH2 TRP A 46 -3.667 -2.733 6.456 1.00 0.00 C ATOM 0 H TRP A 46 -1.103 3.722 6.057 1.00 0.00 H new ATOM 0 HA TRP A 46 1.079 2.153 7.304 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.732 1.468 4.956 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.759 0.613 5.302 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.006 0.899 8.647 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.582 -0.904 9.608 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -2.026 -0.727 4.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -3.440 -2.748 8.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -3.706 -2.523 4.318 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -4.409 -3.518 6.458 1.00 0.00 H new ATOM 695 N ILE A 47 2.555 2.473 5.104 1.00 0.00 N ATOM 696 CA ILE A 47 3.537 3.037 4.188 1.00 0.00 C ATOM 697 C ILE A 47 4.030 1.989 3.196 1.00 0.00 C ATOM 698 O ILE A 47 4.265 0.838 3.559 1.00 0.00 O ATOM 699 CB ILE A 47 4.745 3.619 4.946 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.273 4.462 6.132 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.609 4.450 4.009 1.00 0.00 C ATOM 702 CD1 ILE A 47 3.787 3.637 7.304 1.00 0.00 C ATOM 0 H ILE A 47 2.784 1.539 5.445 1.00 0.00 H new ATOM 0 HA ILE A 47 3.038 3.840 3.646 1.00 0.00 H new ATOM 0 HB ILE A 47 5.347 2.794 5.327 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.092 5.101 6.462 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.469 5.120 5.803 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.458 4.854 4.560 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.970 3.822 3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.018 5.270 3.600 1.00 0.00 H new ATOM 0 HD11 ILE A 47 3.468 4.300 8.108 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.947 3.018 6.990 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.596 2.998 7.660 1.00 0.00 H new ATOM 714 N GLY A 48 4.186 2.397 1.939 1.00 0.00 N ATOM 715 CA GLY A 48 4.652 1.482 0.915 1.00 0.00 C ATOM 716 C GLY A 48 5.027 2.193 -0.370 1.00 0.00 C ATOM 717 O GLY A 48 5.199 3.412 -0.387 1.00 0.00 O ATOM 0 H GLY A 48 3.998 3.345 1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.516 0.933 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.874 0.748 0.707 1.00 0.00 H new ATOM 721 N HIS A 49 5.156 1.429 -1.451 1.00 0.00 N ATOM 722 CA HIS A 49 5.516 1.994 -2.746 1.00 0.00 C ATOM 723 C HIS A 49 4.655 1.399 -3.856 1.00 0.00 C ATOM 724 O HIS A 49 4.380 0.199 -3.865 1.00 0.00 O ATOM 725 CB HIS A 49 6.995 1.744 -3.044 1.00 0.00 C ATOM 726 CG HIS A 49 7.406 0.314 -2.877 1.00 0.00 C ATOM 727 ND1 HIS A 49 6.922 -0.706 -3.671 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.261 -0.267 -2.002 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.461 -1.850 -3.291 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.277 -1.611 -2.280 1.00 0.00 N ATOM 0 H HIS A 49 5.017 0.419 -1.455 1.00 0.00 H new ATOM 0 HA HIS A 49 5.338 3.069 -2.707 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.209 2.058 -4.065 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.600 2.367 -2.385 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.253 -0.594 -4.432 1.00 0.00 H new ATOM 0 HD2 HIS A 49 8.825 0.234 -1.229 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.268 -2.817 -3.732 1.00 0.00 H new ATOM 739 N ILE A 50 4.232 2.245 -4.790 1.00 0.00 N ATOM 740 CA ILE A 50 3.403 1.802 -5.903 1.00 0.00 C ATOM 741 C ILE A 50 4.104 0.717 -6.713 1.00 0.00 C ATOM 742 O ILE A 50 5.133 0.965 -7.341 1.00 0.00 O ATOM 743 CB ILE A 50 3.043 2.973 -6.837 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.361 4.092 -6.049 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.145 2.491 -7.968 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.010 3.702 -5.491 1.00 0.00 C ATOM 0 H ILE A 50 4.450 3.241 -4.797 1.00 0.00 H new ATOM 0 HA ILE A 50 2.487 1.396 -5.473 1.00 0.00 H new ATOM 0 HB ILE A 50 3.962 3.368 -7.271 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.011 4.395 -5.228 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.241 4.960 -6.697 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.899 3.329 -8.620 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.664 1.724 -8.543 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.228 2.074 -7.552 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.585 4.544 -4.944 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.344 3.427 -6.309 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.126 2.853 -4.817 1.00 0.00 H new ATOM 758 N GLU A 51 3.539 -0.486 -6.695 1.00 0.00 N ATOM 759 CA GLU A 51 4.110 -1.609 -7.428 1.00 0.00 C ATOM 760 C GLU A 51 4.713 -1.145 -8.751 1.00 0.00 C ATOM 761 O GLU A 51 4.121 -0.336 -9.466 1.00 0.00 O ATOM 762 CB GLU A 51 3.042 -2.673 -7.688 1.00 0.00 C ATOM 763 CG GLU A 51 3.607 -3.997 -8.176 1.00 0.00 C ATOM 764 CD GLU A 51 3.710 -4.067 -9.687 1.00 0.00 C ATOM 765 OE1 GLU A 51 2.937 -3.359 -10.366 1.00 0.00 O ATOM 766 OE2 GLU A 51 4.562 -4.829 -10.190 1.00 0.00 O ATOM 0 H GLU A 51 2.686 -0.708 -6.181 1.00 0.00 H new ATOM 0 HA GLU A 51 4.903 -2.042 -6.818 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.480 -2.844 -6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.336 -2.294 -8.427 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.595 -4.148 -7.741 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.974 -4.810 -7.821 1.00 0.00 H new ATOM 773 N GLY A 52 5.896 -1.661 -9.070 1.00 0.00 N ATOM 774 CA GLY A 52 6.560 -1.288 -10.306 1.00 0.00 C ATOM 775 C GLY A 52 7.262 0.051 -10.204 1.00 0.00 C ATOM 776 O GLY A 52 8.369 0.219 -10.716 1.00 0.00 O ATOM 0 H GLY A 52 6.407 -2.331 -8.495 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.286 -2.056 -10.571 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.827 -1.250 -11.112 1.00 0.00 H new ATOM 780 N GLN A 53 6.617 1.007 -9.542 1.00 0.00 N ATOM 781 CA GLN A 53 7.188 2.339 -9.379 1.00 0.00 C ATOM 782 C GLN A 53 7.652 2.559 -7.943 1.00 0.00 C ATOM 783 O GLN A 53 6.939 3.126 -7.114 1.00 0.00 O ATOM 784 CB GLN A 53 6.163 3.406 -9.765 1.00 0.00 C ATOM 785 CG GLN A 53 6.201 3.781 -11.238 1.00 0.00 C ATOM 786 CD GLN A 53 5.349 4.995 -11.553 1.00 0.00 C ATOM 787 OE1 GLN A 53 5.866 6.084 -11.802 1.00 0.00 O ATOM 788 NE2 GLN A 53 4.033 4.812 -11.546 1.00 0.00 N ATOM 0 H GLN A 53 5.701 0.884 -9.111 1.00 0.00 H new ATOM 0 HA GLN A 53 8.053 2.420 -10.038 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.165 3.046 -9.516 1.00 0.00 H new ATOM 0 HB3 GLN A 53 6.338 4.300 -9.166 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.232 3.979 -11.532 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.856 2.935 -11.833 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.647 3.892 -11.334 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.409 5.592 -11.752 1.00 0.00 H new ATOM 797 N PRO A 54 8.875 2.100 -7.638 1.00 0.00 N ATOM 798 CA PRO A 54 9.461 2.237 -6.302 1.00 0.00 C ATOM 799 C PRO A 54 9.813 3.681 -5.968 1.00 0.00 C ATOM 800 O PRO A 54 9.772 4.087 -4.806 1.00 0.00 O ATOM 801 CB PRO A 54 10.729 1.383 -6.382 1.00 0.00 C ATOM 802 CG PRO A 54 11.083 1.366 -7.830 1.00 0.00 C ATOM 803 CD PRO A 54 9.779 1.415 -8.577 1.00 0.00 C ATOM 0 HA PRO A 54 8.769 1.926 -5.520 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.533 1.811 -5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.552 0.375 -6.006 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.712 2.218 -8.088 1.00 0.00 H new ATOM 0 HG3 PRO A 54 11.644 0.467 -8.084 1.00 0.00 H new ATOM 0 HD2 PRO A 54 9.873 1.962 -9.515 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.420 0.416 -8.825 1.00 0.00 H new ATOM 811 N GLU A 55 10.159 4.454 -6.993 1.00 0.00 N ATOM 812 CA GLU A 55 10.519 5.855 -6.805 1.00 0.00 C ATOM 813 C GLU A 55 9.455 6.586 -5.992 1.00 0.00 C ATOM 814 O GLU A 55 9.701 7.666 -5.456 1.00 0.00 O ATOM 815 CB GLU A 55 10.704 6.543 -8.159 1.00 0.00 C ATOM 816 CG GLU A 55 9.783 6.008 -9.244 1.00 0.00 C ATOM 817 CD GLU A 55 9.642 6.964 -10.413 1.00 0.00 C ATOM 818 OE1 GLU A 55 10.537 6.967 -11.285 1.00 0.00 O ATOM 819 OE2 GLU A 55 8.641 7.707 -10.456 1.00 0.00 O ATOM 0 H GLU A 55 10.198 4.134 -7.961 1.00 0.00 H new ATOM 0 HA GLU A 55 11.460 5.891 -6.256 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.530 7.612 -8.041 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.739 6.422 -8.480 1.00 0.00 H new ATOM 0 HG2 GLU A 55 10.168 5.054 -9.604 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.799 5.814 -8.817 1.00 0.00 H new ATOM 826 N ARG A 56 8.270 5.988 -5.906 1.00 0.00 N ATOM 827 CA ARG A 56 7.167 6.583 -5.161 1.00 0.00 C ATOM 828 C ARG A 56 6.875 5.784 -3.894 1.00 0.00 C ATOM 829 O ARG A 56 6.374 4.662 -3.956 1.00 0.00 O ATOM 830 CB ARG A 56 5.913 6.653 -6.033 1.00 0.00 C ATOM 831 CG ARG A 56 5.996 7.695 -7.137 1.00 0.00 C ATOM 832 CD ARG A 56 4.826 7.580 -8.101 1.00 0.00 C ATOM 833 NE ARG A 56 3.651 8.305 -7.625 1.00 0.00 N ATOM 834 CZ ARG A 56 3.567 9.631 -7.598 1.00 0.00 C ATOM 835 NH1 ARG A 56 4.583 10.372 -8.019 1.00 0.00 N ATOM 836 NH2 ARG A 56 2.465 10.218 -7.151 1.00 0.00 N ATOM 0 H ARG A 56 8.050 5.093 -6.343 1.00 0.00 H new ATOM 0 HA ARG A 56 7.458 7.594 -4.875 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.737 5.675 -6.481 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.053 6.874 -5.401 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.010 8.692 -6.697 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.932 7.574 -7.683 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.121 7.968 -9.076 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.572 6.529 -8.239 1.00 0.00 H new ATOM 0 HE ARG A 56 2.851 7.764 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.432 9.924 -8.365 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.516 11.390 -7.997 1.00 0.00 H new ATOM 0 HH21 ARG A 56 1.681 9.652 -6.827 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.402 11.236 -7.131 1.00 0.00 H new ATOM 850 N LYS A 57 7.191 6.372 -2.745 1.00 0.00 N ATOM 851 CA LYS A 57 6.962 5.716 -1.462 1.00 0.00 C ATOM 852 C LYS A 57 6.543 6.729 -0.401 1.00 0.00 C ATOM 853 O LYS A 57 7.308 7.626 -0.050 1.00 0.00 O ATOM 854 CB LYS A 57 8.225 4.980 -1.010 1.00 0.00 C ATOM 855 CG LYS A 57 9.454 5.870 -0.935 1.00 0.00 C ATOM 856 CD LYS A 57 10.735 5.052 -0.945 1.00 0.00 C ATOM 857 CE LYS A 57 11.126 4.646 -2.357 1.00 0.00 C ATOM 858 NZ LYS A 57 12.584 4.366 -2.469 1.00 0.00 N ATOM 0 H LYS A 57 7.606 7.301 -2.676 1.00 0.00 H new ATOM 0 HA LYS A 57 6.155 4.995 -1.589 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.047 4.538 -0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.423 4.159 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.456 6.561 -1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.413 6.473 -0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.541 5.631 -0.495 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.603 4.160 -0.332 1.00 0.00 H new ATOM 0 HE2 LYS A 57 10.562 3.760 -2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 57 10.854 5.441 -3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.811 4.093 -3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 13.122 5.219 -2.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.839 3.591 -1.825 1.00 0.00 H new ATOM 872 N GLY A 58 5.323 6.577 0.107 1.00 0.00 N ATOM 873 CA GLY A 58 4.826 7.486 1.124 1.00 0.00 C ATOM 874 C GLY A 58 3.688 6.888 1.928 1.00 0.00 C ATOM 875 O GLY A 58 3.087 5.893 1.522 1.00 0.00 O ATOM 0 H GLY A 58 4.671 5.842 -0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.641 7.755 1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.487 8.407 0.650 1.00 0.00 H new ATOM 879 N VAL A 59 3.391 7.496 3.073 1.00 0.00 N ATOM 880 CA VAL A 59 2.318 7.017 3.936 1.00 0.00 C ATOM 881 C VAL A 59 0.953 7.249 3.296 1.00 0.00 C ATOM 882 O VAL A 59 0.770 8.188 2.521 1.00 0.00 O ATOM 883 CB VAL A 59 2.352 7.711 5.310 1.00 0.00 C ATOM 884 CG1 VAL A 59 2.142 9.210 5.157 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.306 7.110 6.237 1.00 0.00 C ATOM 0 H VAL A 59 3.878 8.321 3.424 1.00 0.00 H new ATOM 0 HA VAL A 59 2.475 5.947 4.073 1.00 0.00 H new ATOM 0 HB VAL A 59 3.334 7.549 5.754 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.169 9.683 6.139 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.932 9.626 4.532 1.00 0.00 H new ATOM 0 HG13 VAL A 59 1.174 9.396 4.691 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.344 7.613 7.203 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.316 7.239 5.800 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.507 6.047 6.372 1.00 0.00 H new ATOM 895 N PHE A 60 -0.002 6.385 3.624 1.00 0.00 N ATOM 896 CA PHE A 60 -1.351 6.494 3.081 1.00 0.00 C ATOM 897 C PHE A 60 -2.373 5.889 4.039 1.00 0.00 C ATOM 898 O PHE A 60 -2.081 4.963 4.795 1.00 0.00 O ATOM 899 CB PHE A 60 -1.434 5.796 1.721 1.00 0.00 C ATOM 900 CG PHE A 60 -0.940 4.378 1.744 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.419 4.105 1.759 1.00 0.00 C ATOM 902 CD2 PHE A 60 -1.833 3.319 1.751 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.877 2.800 1.780 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.380 2.013 1.771 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.024 1.754 1.787 1.00 0.00 C ATOM 0 H PHE A 60 0.133 5.602 4.263 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.580 7.552 2.953 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.469 5.806 1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.852 6.363 0.994 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.128 4.920 1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -2.895 3.516 1.741 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.938 2.600 1.791 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.086 1.196 1.774 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.331 0.734 1.805 1.00 0.00 H new ATOM 915 N PRO A 61 -3.601 6.426 4.008 1.00 0.00 N ATOM 916 CA PRO A 61 -4.693 5.956 4.866 1.00 0.00 C ATOM 917 C PRO A 61 -5.184 4.568 4.473 1.00 0.00 C ATOM 918 O PRO A 61 -5.610 4.347 3.339 1.00 0.00 O ATOM 919 CB PRO A 61 -5.793 6.996 4.642 1.00 0.00 C ATOM 920 CG PRO A 61 -5.516 7.556 3.289 1.00 0.00 C ATOM 921 CD PRO A 61 -4.021 7.533 3.131 1.00 0.00 C ATOM 0 HA PRO A 61 -4.382 5.862 5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.783 6.541 4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.764 7.773 5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.000 6.962 2.514 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.903 8.571 3.200 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.729 7.358 2.095 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.571 8.478 3.434 1.00 0.00 H new ATOM 929 N VAL A 62 -5.120 3.633 5.416 1.00 0.00 N ATOM 930 CA VAL A 62 -5.560 2.265 5.167 1.00 0.00 C ATOM 931 C VAL A 62 -7.038 2.221 4.798 1.00 0.00 C ATOM 932 O VAL A 62 -7.494 1.297 4.125 1.00 0.00 O ATOM 933 CB VAL A 62 -5.322 1.368 6.396 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.774 -0.057 6.112 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.856 1.400 6.803 1.00 0.00 C ATOM 0 H VAL A 62 -4.768 3.798 6.359 1.00 0.00 H new ATOM 0 HA VAL A 62 -4.969 1.889 4.331 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.914 1.753 7.226 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.598 -0.677 6.991 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.837 -0.060 5.872 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -5.211 -0.456 5.269 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.706 0.761 7.673 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -3.241 1.040 5.978 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.569 2.422 7.050 1.00 0.00 H new ATOM 945 N SER A 63 -7.784 3.227 5.243 1.00 0.00 N ATOM 946 CA SER A 63 -9.212 3.303 4.962 1.00 0.00 C ATOM 947 C SER A 63 -9.462 3.571 3.481 1.00 0.00 C ATOM 948 O SER A 63 -10.579 3.411 2.989 1.00 0.00 O ATOM 949 CB SER A 63 -9.863 4.401 5.806 1.00 0.00 C ATOM 950 OG SER A 63 -10.009 3.987 7.154 1.00 0.00 O ATOM 0 H SER A 63 -7.422 4.001 5.800 1.00 0.00 H new ATOM 0 HA SER A 63 -9.658 2.343 5.220 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.256 5.305 5.763 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.839 4.653 5.391 1.00 0.00 H new ATOM 0 HG SER A 63 -10.426 4.706 7.674 1.00 0.00 H new ATOM 956 N PHE A 64 -8.413 3.979 2.776 1.00 0.00 N ATOM 957 CA PHE A 64 -8.517 4.269 1.350 1.00 0.00 C ATOM 958 C PHE A 64 -8.105 3.059 0.517 1.00 0.00 C ATOM 959 O PHE A 64 -8.440 2.961 -0.664 1.00 0.00 O ATOM 960 CB PHE A 64 -7.643 5.473 0.989 1.00 0.00 C ATOM 961 CG PHE A 64 -8.219 6.786 1.432 1.00 0.00 C ATOM 962 CD1 PHE A 64 -8.606 6.980 2.747 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.373 7.828 0.532 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.138 8.188 3.157 1.00 0.00 C ATOM 965 CE2 PHE A 64 -8.904 9.040 0.935 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.286 9.220 2.250 1.00 0.00 C ATOM 0 H PHE A 64 -7.481 4.116 3.168 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.558 4.503 1.127 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -6.659 5.346 1.441 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.497 5.495 -0.091 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -8.491 6.178 3.461 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.075 7.692 -0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -9.438 8.325 4.185 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -9.020 9.844 0.223 1.00 0.00 H new ATOM 0 HZ PHE A 64 -9.700 10.165 2.569 1.00 0.00 H new ATOM 976 N VAL A 65 -7.376 2.139 1.140 1.00 0.00 N ATOM 977 CA VAL A 65 -6.919 0.934 0.457 1.00 0.00 C ATOM 978 C VAL A 65 -7.588 -0.310 1.030 1.00 0.00 C ATOM 979 O VAL A 65 -8.265 -0.247 2.057 1.00 0.00 O ATOM 980 CB VAL A 65 -5.391 0.775 0.562 1.00 0.00 C ATOM 981 CG1 VAL A 65 -4.692 2.071 0.181 1.00 0.00 C ATOM 982 CG2 VAL A 65 -4.996 0.340 1.965 1.00 0.00 C ATOM 0 H VAL A 65 -7.089 2.205 2.117 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.195 1.041 -0.592 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.075 0.000 -0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.613 1.940 0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.950 2.336 -0.844 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.011 2.868 0.853 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.913 0.232 2.021 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.324 1.090 2.684 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.468 -0.615 2.196 1.00 0.00 H new ATOM 992 N HIS A 66 -7.396 -1.441 0.358 1.00 0.00 N ATOM 993 CA HIS A 66 -7.981 -2.702 0.802 1.00 0.00 C ATOM 994 C HIS A 66 -7.023 -3.863 0.552 1.00 0.00 C ATOM 995 O HIS A 66 -6.600 -4.097 -0.580 1.00 0.00 O ATOM 996 CB HIS A 66 -9.305 -2.955 0.081 1.00 0.00 C ATOM 997 CG HIS A 66 -9.155 -3.720 -1.197 1.00 0.00 C ATOM 998 ND1 HIS A 66 -8.797 -3.128 -2.391 1.00 0.00 N ATOM 999 CD2 HIS A 66 -9.316 -5.037 -1.465 1.00 0.00 C ATOM 1000 CE1 HIS A 66 -8.745 -4.049 -3.337 1.00 0.00 C ATOM 1001 NE2 HIS A 66 -9.056 -5.215 -2.802 1.00 0.00 N ATOM 0 H HIS A 66 -6.841 -1.510 -0.495 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.166 -2.631 1.874 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.972 -3.503 0.746 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -9.782 -1.998 -0.132 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -9.597 -5.805 -0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -8.491 -3.877 -4.373 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -9.097 -6.104 -3.301 1.00 0.00 H new ATOM 1010 N ILE A 67 -6.685 -4.584 1.615 1.00 0.00 N ATOM 1011 CA ILE A 67 -5.778 -5.720 1.510 1.00 0.00 C ATOM 1012 C ILE A 67 -6.344 -6.792 0.586 1.00 0.00 C ATOM 1013 O ILE A 67 -7.329 -7.454 0.914 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.496 -6.344 2.890 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.182 -5.252 3.913 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.346 -7.337 2.797 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -6.401 -4.747 4.652 1.00 0.00 C ATOM 0 H ILE A 67 -7.026 -4.402 2.559 1.00 0.00 H new ATOM 0 HA ILE A 67 -4.845 -5.341 1.094 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.387 -6.879 3.220 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.463 -5.638 4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -4.703 -4.415 3.404 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.158 -7.770 3.780 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -4.606 -8.130 2.095 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.449 -6.824 2.449 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -6.103 -3.975 5.361 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -7.112 -4.330 3.939 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -6.868 -5.572 5.190 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.714 -6.960 -0.572 1.00 0.00 N ATOM 1030 CA LEU A 68 -6.153 -7.954 -1.545 1.00 0.00 C ATOM 1031 C LEU A 68 -6.211 -9.343 -0.917 1.00 0.00 C ATOM 1032 O LEU A 68 -5.261 -9.783 -0.270 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.211 -7.967 -2.751 1.00 0.00 C ATOM 1034 CG LEU A 68 -5.175 -6.688 -3.588 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -3.806 -6.505 -4.224 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -6.261 -6.718 -4.654 1.00 0.00 C ATOM 0 H LEU A 68 -4.898 -6.421 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.155 -7.683 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.201 -8.174 -2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.496 -8.795 -3.401 1.00 0.00 H new ATOM 0 HG LEU A 68 -5.363 -5.840 -2.930 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.799 -5.590 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.048 -6.438 -3.443 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.588 -7.356 -4.869 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.221 -5.800 -5.240 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.104 -7.574 -5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.237 -6.801 -4.177 1.00 0.00 H new