USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 515 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 74 GLN : amide:sc= 0.977 K(o=2.2,f=-8.4!) USER MOD Set 1.2: A 77 LYS NZ :NH3+ -125:sc= 1.26 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0.0245 X(o=0.025,f=0) USER MOD Single : A 17 GLN : amide:sc= 0.141! C(o=0.14!,f=-4.6!) USER MOD Single : A 20 MET CE :methyl 152:sc= -0.239 (180deg=-1.05) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -146:sc= -0.357 (180deg=-1.81!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.433 X(o=-0.43,f=-0.72) USER MOD Single : A 41 GLN : amide:sc= -0.706 K(o=-0.71,f=-1.4) USER MOD Single : A 47 LYS NZ :NH3+ 172:sc= -0.0276 (180deg=-0.149) USER MOD Single : A 48 MET CE :methyl -162:sc= -2.45! (180deg=-3.11!) USER MOD Single : A 50 MET CE :methyl -122:sc= -1.25 (180deg=-2.56!) USER MOD Single : A 62 LYS NZ :NH3+ -159:sc= -0.0261 (180deg=-0.274) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.0166 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -1.13 K(o=-1.1,f=-2.3!) USER MOD Single : A 79 MET CE :methyl 149:sc= -0.171 (180deg=-1.42) USER MOD ----------------------------------------------------------------- ATOM 131 N ASN A 14 4.521 9.577 11.443 1.00 0.00 N ATOM 132 CA ASN A 14 3.692 8.766 10.559 1.00 0.00 C ATOM 133 C ASN A 14 4.273 8.731 9.149 1.00 0.00 C ATOM 134 O ASN A 14 4.398 9.764 8.492 1.00 0.00 O ATOM 135 CB ASN A 14 2.263 9.314 10.521 1.00 0.00 C ATOM 136 CG ASN A 14 1.422 8.816 11.681 1.00 0.00 C ATOM 137 OD1 ASN A 14 0.443 8.095 11.488 1.00 0.00 O ATOM 138 ND2 ASN A 14 1.801 9.201 12.894 1.00 0.00 N ATOM 0 HA ASN A 14 3.674 7.749 10.950 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.294 10.403 10.539 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.790 9.024 9.582 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.274 8.898 13.713 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.619 9.799 13.007 1.00 0.00 H new ATOM 145 N ALA A 15 4.625 7.534 8.690 1.00 0.00 N ATOM 146 CA ALA A 15 5.190 7.364 7.357 1.00 0.00 C ATOM 147 C ALA A 15 4.102 7.050 6.335 1.00 0.00 C ATOM 148 O ALA A 15 3.200 6.254 6.598 1.00 0.00 O ATOM 149 CB ALA A 15 6.241 6.263 7.366 1.00 0.00 C ATOM 0 H ALA A 15 4.529 6.669 9.221 1.00 0.00 H new ATOM 0 HA ALA A 15 5.664 8.302 7.068 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.655 6.147 6.364 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.039 6.528 8.060 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.783 5.325 7.681 1.00 0.00 H new ATOM 155 N VAL A 16 4.192 7.681 5.169 1.00 0.00 N ATOM 156 CA VAL A 16 3.215 7.469 4.108 1.00 0.00 C ATOM 157 C VAL A 16 3.902 7.258 2.763 1.00 0.00 C ATOM 158 O VAL A 16 4.651 8.116 2.297 1.00 0.00 O ATOM 159 CB VAL A 16 2.242 8.658 3.994 1.00 0.00 C ATOM 160 CG1 VAL A 16 2.938 9.860 3.374 1.00 0.00 C ATOM 161 CG2 VAL A 16 1.015 8.266 3.185 1.00 0.00 C ATOM 0 H VAL A 16 4.932 8.343 4.935 1.00 0.00 H new ATOM 0 HA VAL A 16 2.652 6.573 4.370 1.00 0.00 H new ATOM 0 HB VAL A 16 1.915 8.935 4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.235 10.690 3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.783 10.153 3.998 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.296 9.599 2.378 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.338 9.118 3.114 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.321 7.962 2.184 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.505 7.437 3.676 1.00 0.00 H new ATOM 171 N GLN A 17 3.640 6.111 2.145 1.00 0.00 N ATOM 172 CA GLN A 17 4.234 5.788 0.853 1.00 0.00 C ATOM 173 C GLN A 17 3.162 5.674 -0.226 1.00 0.00 C ATOM 174 O GLN A 17 2.036 5.258 0.047 1.00 0.00 O ATOM 175 CB GLN A 17 5.024 4.481 0.944 1.00 0.00 C ATOM 176 CG GLN A 17 6.048 4.311 -0.167 1.00 0.00 C ATOM 177 CD GLN A 17 6.709 5.618 -0.557 1.00 0.00 C ATOM 178 OE1 GLN A 17 6.326 6.251 -1.542 1.00 0.00 O ATOM 179 NE2 GLN A 17 7.708 6.030 0.215 1.00 0.00 N ATOM 0 H GLN A 17 3.021 5.391 2.517 1.00 0.00 H new ATOM 0 HA GLN A 17 4.913 6.597 0.581 1.00 0.00 H new ATOM 0 HB2 GLN A 17 5.534 4.441 1.906 1.00 0.00 H new ATOM 0 HB3 GLN A 17 4.328 3.643 0.917 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.812 3.603 0.154 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.561 3.879 -1.042 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.992 5.474 1.021 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.191 6.903 0.002 1.00 0.00 H new ATOM 188 N GLU A 18 3.519 6.047 -1.451 1.00 0.00 N ATOM 189 CA GLU A 18 2.586 5.987 -2.570 1.00 0.00 C ATOM 190 C GLU A 18 3.095 5.040 -3.653 1.00 0.00 C ATOM 191 O GLU A 18 4.273 5.067 -4.012 1.00 0.00 O ATOM 192 CB GLU A 18 2.370 7.383 -3.158 1.00 0.00 C ATOM 193 CG GLU A 18 1.569 8.306 -2.255 1.00 0.00 C ATOM 194 CD GLU A 18 1.284 9.649 -2.900 1.00 0.00 C ATOM 195 OE1 GLU A 18 2.248 10.392 -3.176 1.00 0.00 O ATOM 196 OE2 GLU A 18 0.095 9.955 -3.128 1.00 0.00 O ATOM 0 H GLU A 18 4.447 6.394 -1.694 1.00 0.00 H new ATOM 0 HA GLU A 18 1.635 5.607 -2.197 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.340 7.837 -3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.857 7.290 -4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.626 7.825 -1.994 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.115 8.462 -1.325 1.00 0.00 H new ATOM 203 N ILE A 19 2.200 4.204 -4.168 1.00 0.00 N ATOM 204 CA ILE A 19 2.558 3.249 -5.209 1.00 0.00 C ATOM 205 C ILE A 19 1.541 3.267 -6.345 1.00 0.00 C ATOM 206 O ILE A 19 0.413 3.729 -6.174 1.00 0.00 O ATOM 207 CB ILE A 19 2.661 1.818 -4.650 1.00 0.00 C ATOM 208 CG1 ILE A 19 1.748 1.656 -3.432 1.00 0.00 C ATOM 209 CG2 ILE A 19 4.102 1.493 -4.286 1.00 0.00 C ATOM 210 CD1 ILE A 19 2.403 2.059 -2.129 1.00 0.00 C ATOM 0 H ILE A 19 1.222 4.169 -3.881 1.00 0.00 H new ATOM 0 HA ILE A 19 3.533 3.551 -5.592 1.00 0.00 H new ATOM 0 HB ILE A 19 2.336 1.119 -5.420 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.850 2.256 -3.579 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.429 0.616 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.158 0.478 -3.892 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.729 1.573 -5.174 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.454 2.195 -3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.699 1.918 -1.309 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.285 1.442 -1.959 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.697 3.107 -2.179 1.00 0.00 H new ATOM 222 N MET A 20 1.948 2.761 -7.504 1.00 0.00 N ATOM 223 CA MET A 20 1.070 2.717 -8.668 1.00 0.00 C ATOM 224 C MET A 20 0.361 1.369 -8.764 1.00 0.00 C ATOM 225 O MET A 20 1.006 0.323 -8.840 1.00 0.00 O ATOM 226 CB MET A 20 1.869 2.977 -9.947 1.00 0.00 C ATOM 227 CG MET A 20 2.720 1.796 -10.383 1.00 0.00 C ATOM 228 SD MET A 20 1.844 0.685 -11.501 1.00 0.00 S ATOM 229 CE MET A 20 1.577 1.762 -12.908 1.00 0.00 C ATOM 0 H MET A 20 2.879 2.376 -7.663 1.00 0.00 H new ATOM 0 HA MET A 20 0.317 3.497 -8.553 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.179 3.233 -10.751 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.514 3.842 -9.793 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.621 2.164 -10.874 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.042 1.240 -9.502 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.521 1.165 -13.818 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.644 2.310 -12.775 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.404 2.468 -12.988 1.00 0.00 H new ATOM 239 N ILE A 21 -0.967 1.403 -8.758 1.00 0.00 N ATOM 240 CA ILE A 21 -1.762 0.184 -8.845 1.00 0.00 C ATOM 241 C ILE A 21 -2.748 0.252 -10.006 1.00 0.00 C ATOM 242 O ILE A 21 -3.600 1.139 -10.078 1.00 0.00 O ATOM 243 CB ILE A 21 -2.538 -0.076 -7.540 1.00 0.00 C ATOM 244 CG1 ILE A 21 -1.678 0.287 -6.328 1.00 0.00 C ATOM 245 CG2 ILE A 21 -2.979 -1.530 -7.467 1.00 0.00 C ATOM 246 CD1 ILE A 21 -0.518 -0.658 -6.105 1.00 0.00 C ATOM 0 H ILE A 21 -1.515 2.261 -8.694 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.064 -0.637 -9.013 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.427 0.554 -7.532 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.293 1.298 -6.456 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.306 0.296 -5.437 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.526 -1.698 -6.539 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.625 -1.757 -8.315 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.103 -2.178 -7.494 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.048 -0.339 -5.229 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.897 -1.667 -5.945 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.132 -0.649 -6.980 1.00 0.00 H new ATOM 258 N PRO A 22 -2.635 -0.707 -10.936 1.00 0.00 N ATOM 259 CA PRO A 22 -3.510 -0.779 -12.110 1.00 0.00 C ATOM 260 C PRO A 22 -4.939 -1.166 -11.744 1.00 0.00 C ATOM 261 O PRO A 22 -5.193 -2.283 -11.294 1.00 0.00 O ATOM 262 CB PRO A 22 -2.863 -1.869 -12.968 1.00 0.00 C ATOM 263 CG PRO A 22 -2.117 -2.721 -12.000 1.00 0.00 C ATOM 264 CD PRO A 22 -1.643 -1.795 -10.914 1.00 0.00 C ATOM 0 HA PRO A 22 -3.597 0.183 -12.614 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.614 -2.447 -13.507 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.195 -1.440 -13.715 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.758 -3.503 -11.594 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.276 -3.218 -12.484 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.615 -2.293 -9.945 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.637 -1.425 -11.112 1.00 0.00 H new ATOM 272 N ALA A 23 -5.868 -0.237 -11.941 1.00 0.00 N ATOM 273 CA ALA A 23 -7.272 -0.483 -11.635 1.00 0.00 C ATOM 274 C ALA A 23 -7.651 -1.931 -11.924 1.00 0.00 C ATOM 275 O ALA A 23 -8.488 -2.513 -11.234 1.00 0.00 O ATOM 276 CB ALA A 23 -8.159 0.466 -12.427 1.00 0.00 C ATOM 0 H ALA A 23 -5.674 0.693 -12.311 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.424 -0.301 -10.571 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.205 0.271 -12.189 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.913 1.496 -12.167 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.995 0.312 -13.494 1.00 0.00 H new ATOM 282 N SER A 24 -7.031 -2.508 -12.949 1.00 0.00 N ATOM 283 CA SER A 24 -7.307 -3.887 -13.332 1.00 0.00 C ATOM 284 C SER A 24 -6.992 -4.843 -12.185 1.00 0.00 C ATOM 285 O SER A 24 -7.805 -5.697 -11.831 1.00 0.00 O ATOM 286 CB SER A 24 -6.491 -4.269 -14.568 1.00 0.00 C ATOM 287 OG SER A 24 -7.021 -5.425 -15.192 1.00 0.00 O ATOM 0 H SER A 24 -6.334 -2.041 -13.529 1.00 0.00 H new ATOM 0 HA SER A 24 -8.368 -3.967 -13.568 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.487 -3.440 -15.275 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.455 -4.449 -14.282 1.00 0.00 H new ATOM 0 HG SER A 24 -6.483 -5.647 -15.980 1.00 0.00 H new ATOM 293 N LYS A 25 -5.804 -4.693 -11.608 1.00 0.00 N ATOM 294 CA LYS A 25 -5.379 -5.541 -10.500 1.00 0.00 C ATOM 295 C LYS A 25 -5.922 -5.017 -9.175 1.00 0.00 C ATOM 296 O LYS A 25 -5.790 -5.667 -8.139 1.00 0.00 O ATOM 297 CB LYS A 25 -3.851 -5.613 -10.444 1.00 0.00 C ATOM 298 CG LYS A 25 -3.210 -5.966 -11.775 1.00 0.00 C ATOM 299 CD LYS A 25 -3.242 -7.464 -12.030 1.00 0.00 C ATOM 300 CE LYS A 25 -3.015 -7.785 -13.499 1.00 0.00 C ATOM 301 NZ LYS A 25 -4.270 -7.666 -14.293 1.00 0.00 N ATOM 0 H LYS A 25 -5.119 -3.992 -11.889 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.779 -6.541 -10.666 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.462 -4.652 -10.107 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.557 -6.354 -9.701 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.732 -5.448 -12.580 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.178 -5.616 -11.787 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.477 -7.953 -11.427 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.204 -7.868 -11.713 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.262 -7.110 -13.906 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.620 -8.797 -13.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.074 -7.893 -15.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.980 -8.328 -13.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.633 -6.694 -14.224 1.00 0.00 H new ATOM 315 N ALA A 26 -6.536 -3.839 -9.216 1.00 0.00 N ATOM 316 CA ALA A 26 -7.102 -3.230 -8.019 1.00 0.00 C ATOM 317 C ALA A 26 -8.224 -4.089 -7.445 1.00 0.00 C ATOM 318 O ALA A 26 -8.205 -4.447 -6.268 1.00 0.00 O ATOM 319 CB ALA A 26 -7.613 -1.831 -8.329 1.00 0.00 C ATOM 0 H ALA A 26 -6.654 -3.287 -10.066 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.313 -3.159 -7.270 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.033 -1.389 -7.426 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.789 -1.213 -8.686 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -8.384 -1.887 -9.098 1.00 0.00 H new ATOM 325 N GLY A 27 -9.202 -4.417 -8.285 1.00 0.00 N ATOM 326 CA GLY A 27 -10.318 -5.230 -7.842 1.00 0.00 C ATOM 327 C GLY A 27 -9.870 -6.500 -7.145 1.00 0.00 C ATOM 328 O GLY A 27 -10.659 -7.153 -6.460 1.00 0.00 O ATOM 0 H GLY A 27 -9.240 -4.134 -9.264 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.941 -4.647 -7.164 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.938 -5.490 -8.700 1.00 0.00 H new ATOM 332 N LEU A 28 -8.602 -6.853 -7.320 1.00 0.00 N ATOM 333 CA LEU A 28 -8.050 -8.054 -6.704 1.00 0.00 C ATOM 334 C LEU A 28 -7.526 -7.757 -5.303 1.00 0.00 C ATOM 335 O LEU A 28 -7.916 -8.407 -4.333 1.00 0.00 O ATOM 336 CB LEU A 28 -6.925 -8.625 -7.571 1.00 0.00 C ATOM 337 CG LEU A 28 -7.357 -9.296 -8.875 1.00 0.00 C ATOM 338 CD1 LEU A 28 -7.564 -8.258 -9.966 1.00 0.00 C ATOM 339 CD2 LEU A 28 -6.328 -10.331 -9.308 1.00 0.00 C ATOM 0 H LEU A 28 -7.936 -6.324 -7.884 1.00 0.00 H new ATOM 0 HA LEU A 28 -8.849 -8.791 -6.624 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.234 -7.817 -7.813 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.370 -9.352 -6.978 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.305 -9.805 -8.703 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.871 -8.754 -10.887 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.338 -7.555 -9.657 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.632 -7.720 -10.138 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.652 -10.799 -10.238 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.365 -9.844 -9.463 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.230 -11.092 -8.534 1.00 0.00 H new ATOM 351 N VAL A 29 -6.643 -6.769 -5.204 1.00 0.00 N ATOM 352 CA VAL A 29 -6.069 -6.382 -3.921 1.00 0.00 C ATOM 353 C VAL A 29 -7.137 -5.828 -2.985 1.00 0.00 C ATOM 354 O VAL A 29 -7.157 -6.140 -1.794 1.00 0.00 O ATOM 355 CB VAL A 29 -4.960 -5.328 -4.097 1.00 0.00 C ATOM 356 CG1 VAL A 29 -5.500 -4.098 -4.810 1.00 0.00 C ATOM 357 CG2 VAL A 29 -4.362 -4.954 -2.749 1.00 0.00 C ATOM 0 H VAL A 29 -6.309 -6.222 -5.997 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.638 -7.283 -3.483 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.170 -5.757 -4.713 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.702 -3.365 -4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.876 -4.383 -5.793 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.310 -3.664 -4.224 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.580 -4.208 -2.892 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.141 -4.544 -2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.936 -5.841 -2.281 1.00 0.00 H new ATOM 367 N ILE A 30 -8.025 -5.004 -3.532 1.00 0.00 N ATOM 368 CA ILE A 30 -9.098 -4.407 -2.746 1.00 0.00 C ATOM 369 C ILE A 30 -10.184 -5.430 -2.433 1.00 0.00 C ATOM 370 O ILE A 30 -10.554 -5.624 -1.276 1.00 0.00 O ATOM 371 CB ILE A 30 -9.732 -3.209 -3.478 1.00 0.00 C ATOM 372 CG1 ILE A 30 -8.643 -2.280 -4.020 1.00 0.00 C ATOM 373 CG2 ILE A 30 -10.665 -2.452 -2.544 1.00 0.00 C ATOM 374 CD1 ILE A 30 -9.174 -0.955 -4.520 1.00 0.00 C ATOM 0 H ILE A 30 -8.023 -4.735 -4.516 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.651 -4.058 -1.815 1.00 0.00 H new ATOM 0 HB ILE A 30 -10.316 -3.583 -4.319 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.910 -2.096 -3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.119 -2.783 -4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -11.106 -1.608 -3.075 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.457 -3.119 -2.202 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.102 -2.086 -1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -8.348 -0.348 -4.889 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.885 -1.129 -5.327 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -9.673 -0.432 -3.704 1.00 0.00 H new ATOM 386 N GLY A 31 -10.692 -6.084 -3.474 1.00 0.00 N ATOM 387 CA GLY A 31 -11.730 -7.081 -3.290 1.00 0.00 C ATOM 388 C GLY A 31 -13.121 -6.510 -3.478 1.00 0.00 C ATOM 389 O GLY A 31 -13.291 -5.455 -4.089 1.00 0.00 O ATOM 0 H GLY A 31 -10.403 -5.941 -4.442 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.576 -7.896 -3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.647 -7.507 -2.290 1.00 0.00 H new ATOM 393 N LYS A 32 -14.122 -7.209 -2.952 1.00 0.00 N ATOM 394 CA LYS A 32 -15.507 -6.768 -3.064 1.00 0.00 C ATOM 395 C LYS A 32 -15.913 -5.937 -1.852 1.00 0.00 C ATOM 396 O LYS A 32 -16.745 -6.358 -1.049 1.00 0.00 O ATOM 397 CB LYS A 32 -16.438 -7.973 -3.205 1.00 0.00 C ATOM 398 CG LYS A 32 -16.600 -8.453 -4.637 1.00 0.00 C ATOM 399 CD LYS A 32 -15.318 -9.073 -5.166 1.00 0.00 C ATOM 400 CE LYS A 32 -15.229 -10.551 -4.819 1.00 0.00 C ATOM 401 NZ LYS A 32 -14.719 -10.767 -3.437 1.00 0.00 N ATOM 0 H LYS A 32 -13.999 -8.084 -2.443 1.00 0.00 H new ATOM 0 HA LYS A 32 -15.593 -6.145 -3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -16.053 -8.792 -2.598 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -17.418 -7.713 -2.805 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -17.407 -9.184 -4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -16.889 -7.615 -5.272 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -15.272 -8.949 -6.248 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -14.459 -8.548 -4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -16.214 -11.007 -4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -14.573 -11.052 -5.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -14.147 -11.635 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -14.132 -9.957 -3.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -15.521 -10.860 -2.782 1.00 0.00 H new ATOM 415 N GLY A 33 -15.320 -4.753 -1.725 1.00 0.00 N ATOM 416 CA GLY A 33 -15.635 -3.882 -0.608 1.00 0.00 C ATOM 417 C GLY A 33 -14.538 -3.861 0.438 1.00 0.00 C ATOM 418 O GLY A 33 -14.814 -3.806 1.636 1.00 0.00 O ATOM 0 H GLY A 33 -14.628 -4.382 -2.376 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.801 -2.870 -0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.566 -4.210 -0.147 1.00 0.00 H new ATOM 422 N GLY A 34 -13.289 -3.906 -0.016 1.00 0.00 N ATOM 423 CA GLY A 34 -12.165 -3.893 0.903 1.00 0.00 C ATOM 424 C GLY A 34 -12.151 -5.100 1.818 1.00 0.00 C ATOM 425 O GLY A 34 -12.072 -4.961 3.038 1.00 0.00 O ATOM 0 H GLY A 34 -13.035 -3.951 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -11.235 -3.861 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -12.202 -2.985 1.505 1.00 0.00 H new ATOM 429 N GLU A 35 -12.229 -6.289 1.229 1.00 0.00 N ATOM 430 CA GLU A 35 -12.228 -7.526 2.001 1.00 0.00 C ATOM 431 C GLU A 35 -10.813 -8.083 2.134 1.00 0.00 C ATOM 432 O GLU A 35 -10.457 -8.669 3.156 1.00 0.00 O ATOM 433 CB GLU A 35 -13.137 -8.566 1.344 1.00 0.00 C ATOM 434 CG GLU A 35 -14.591 -8.460 1.772 1.00 0.00 C ATOM 435 CD GLU A 35 -15.353 -9.757 1.576 1.00 0.00 C ATOM 436 OE1 GLU A 35 -15.180 -10.677 2.402 1.00 0.00 O ATOM 437 OE2 GLU A 35 -16.122 -9.850 0.597 1.00 0.00 O ATOM 0 H GLU A 35 -12.294 -6.422 0.220 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.608 -7.301 2.998 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.077 -8.457 0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -12.768 -9.563 1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.637 -8.171 2.822 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -15.077 -7.668 1.202 1.00 0.00 H new ATOM 444 N THR A 36 -10.010 -7.896 1.091 1.00 0.00 N ATOM 445 CA THR A 36 -8.635 -8.380 1.088 1.00 0.00 C ATOM 446 C THR A 36 -7.674 -7.310 1.595 1.00 0.00 C ATOM 447 O THR A 36 -6.920 -7.539 2.541 1.00 0.00 O ATOM 448 CB THR A 36 -8.198 -8.821 -0.321 1.00 0.00 C ATOM 449 OG1 THR A 36 -9.046 -9.874 -0.791 1.00 0.00 O ATOM 450 CG2 THR A 36 -6.751 -9.292 -0.316 1.00 0.00 C ATOM 0 H THR A 36 -10.289 -7.413 0.237 1.00 0.00 H new ATOM 0 HA THR A 36 -8.601 -9.240 1.756 1.00 0.00 H new ATOM 0 HB THR A 36 -8.282 -7.963 -0.988 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.762 -10.147 -1.688 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.465 -9.599 -1.322 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.105 -8.478 0.013 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.646 -10.137 0.364 1.00 0.00 H new ATOM 458 N ILE A 37 -7.708 -6.143 0.961 1.00 0.00 N ATOM 459 CA ILE A 37 -6.841 -5.038 1.350 1.00 0.00 C ATOM 460 C ILE A 37 -6.965 -4.740 2.840 1.00 0.00 C ATOM 461 O ILE A 37 -5.971 -4.483 3.518 1.00 0.00 O ATOM 462 CB ILE A 37 -7.166 -3.760 0.553 1.00 0.00 C ATOM 463 CG1 ILE A 37 -6.364 -2.576 1.097 1.00 0.00 C ATOM 464 CG2 ILE A 37 -8.658 -3.467 0.608 1.00 0.00 C ATOM 465 CD1 ILE A 37 -6.798 -1.242 0.532 1.00 0.00 C ATOM 0 H ILE A 37 -8.326 -5.938 0.176 1.00 0.00 H new ATOM 0 HA ILE A 37 -5.819 -5.345 1.128 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.885 -3.917 -0.488 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.460 -2.550 2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -5.308 -2.730 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.872 -2.561 0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.209 -4.303 0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.963 -3.326 1.645 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -6.187 -0.449 0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -6.675 -1.248 -0.551 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.845 -1.066 0.778 1.00 0.00 H new ATOM 477 N LYS A 38 -8.194 -4.777 3.345 1.00 0.00 N ATOM 478 CA LYS A 38 -8.450 -4.514 4.756 1.00 0.00 C ATOM 479 C LYS A 38 -7.616 -5.434 5.641 1.00 0.00 C ATOM 480 O LYS A 38 -7.172 -5.038 6.718 1.00 0.00 O ATOM 481 CB LYS A 38 -9.937 -4.698 5.068 1.00 0.00 C ATOM 482 CG LYS A 38 -10.324 -4.255 6.469 1.00 0.00 C ATOM 483 CD LYS A 38 -11.812 -4.430 6.718 1.00 0.00 C ATOM 484 CE LYS A 38 -12.207 -3.939 8.102 1.00 0.00 C ATOM 485 NZ LYS A 38 -13.634 -4.233 8.408 1.00 0.00 N ATOM 0 H LYS A 38 -9.029 -4.987 2.797 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.166 -3.483 4.965 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.524 -4.135 4.343 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.199 -5.749 4.943 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.761 -4.832 7.203 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.051 -3.209 6.609 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.375 -3.883 5.962 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.078 -5.482 6.614 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.570 -4.411 8.850 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.035 -2.865 8.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.864 -3.883 9.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.243 -3.762 7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.793 -5.260 8.369 1.00 0.00 H new ATOM 499 N GLN A 39 -7.405 -6.662 5.178 1.00 0.00 N ATOM 500 CA GLN A 39 -6.623 -7.637 5.929 1.00 0.00 C ATOM 501 C GLN A 39 -5.130 -7.352 5.801 1.00 0.00 C ATOM 502 O GLN A 39 -4.348 -7.669 6.698 1.00 0.00 O ATOM 503 CB GLN A 39 -6.927 -9.053 5.437 1.00 0.00 C ATOM 504 CG GLN A 39 -8.199 -9.642 6.027 1.00 0.00 C ATOM 505 CD GLN A 39 -8.165 -9.707 7.541 1.00 0.00 C ATOM 506 OE1 GLN A 39 -8.579 -8.770 8.224 1.00 0.00 O ATOM 507 NE2 GLN A 39 -7.669 -10.817 8.075 1.00 0.00 N ATOM 0 H GLN A 39 -7.764 -7.005 4.287 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.901 -7.557 6.980 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.012 -9.041 4.350 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.087 -9.703 5.684 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -9.053 -9.042 5.712 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.350 -10.645 5.627 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -7.337 -11.569 7.471 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.620 -10.918 9.089 1.00 0.00 H new ATOM 516 N LEU A 40 -4.741 -6.752 4.682 1.00 0.00 N ATOM 517 CA LEU A 40 -3.341 -6.423 4.436 1.00 0.00 C ATOM 518 C LEU A 40 -2.845 -5.379 5.431 1.00 0.00 C ATOM 519 O LEU A 40 -1.647 -5.283 5.696 1.00 0.00 O ATOM 520 CB LEU A 40 -3.161 -5.909 3.007 1.00 0.00 C ATOM 521 CG LEU A 40 -3.033 -6.978 1.920 1.00 0.00 C ATOM 522 CD1 LEU A 40 -3.122 -6.348 0.539 1.00 0.00 C ATOM 523 CD2 LEU A 40 -1.727 -7.743 2.076 1.00 0.00 C ATOM 0 H LEU A 40 -5.375 -6.483 3.930 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.751 -7.331 4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.010 -5.270 2.762 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.271 -5.281 2.978 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.858 -7.681 2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.029 -7.123 -0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.083 -5.846 0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.318 -5.622 0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.653 -8.499 1.295 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.888 -7.052 1.993 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.703 -8.227 3.052 1.00 0.00 H new ATOM 535 N GLN A 41 -3.773 -4.602 5.978 1.00 0.00 N ATOM 536 CA GLN A 41 -3.429 -3.566 6.945 1.00 0.00 C ATOM 537 C GLN A 41 -2.973 -4.182 8.263 1.00 0.00 C ATOM 538 O GLN A 41 -2.174 -3.592 8.991 1.00 0.00 O ATOM 539 CB GLN A 41 -4.626 -2.645 7.185 1.00 0.00 C ATOM 540 CG GLN A 41 -5.050 -1.863 5.953 1.00 0.00 C ATOM 541 CD GLN A 41 -6.221 -0.939 6.221 1.00 0.00 C ATOM 542 OE1 GLN A 41 -6.427 -0.491 7.350 1.00 0.00 O ATOM 543 NE2 GLN A 41 -6.996 -0.648 5.183 1.00 0.00 N ATOM 0 H GLN A 41 -4.769 -4.670 5.769 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.606 -2.980 6.535 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.469 -3.242 7.534 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.380 -1.944 7.983 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.205 -1.277 5.591 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.317 -2.560 5.159 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.788 -1.042 4.265 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.799 -0.031 5.303 1.00 0.00 H new ATOM 552 N GLU A 42 -3.486 -5.370 8.565 1.00 0.00 N ATOM 553 CA GLU A 42 -3.132 -6.065 9.797 1.00 0.00 C ATOM 554 C GLU A 42 -1.876 -6.910 9.603 1.00 0.00 C ATOM 555 O GLU A 42 -0.990 -6.929 10.458 1.00 0.00 O ATOM 556 CB GLU A 42 -4.290 -6.951 10.260 1.00 0.00 C ATOM 557 CG GLU A 42 -5.588 -6.192 10.480 1.00 0.00 C ATOM 558 CD GLU A 42 -5.619 -5.462 11.809 1.00 0.00 C ATOM 559 OE1 GLU A 42 -4.964 -4.405 11.921 1.00 0.00 O ATOM 560 OE2 GLU A 42 -6.299 -5.949 12.736 1.00 0.00 O ATOM 0 H GLU A 42 -4.148 -5.872 7.973 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.930 -5.315 10.562 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.457 -7.732 9.519 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.008 -7.448 11.188 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.726 -5.474 9.672 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.425 -6.889 10.433 1.00 0.00 H new ATOM 567 N ARG A 43 -1.808 -7.608 8.474 1.00 0.00 N ATOM 568 CA ARG A 43 -0.662 -8.456 8.169 1.00 0.00 C ATOM 569 C ARG A 43 0.644 -7.683 8.326 1.00 0.00 C ATOM 570 O ARG A 43 1.650 -8.231 8.777 1.00 0.00 O ATOM 571 CB ARG A 43 -0.774 -9.007 6.746 1.00 0.00 C ATOM 572 CG ARG A 43 -1.623 -10.263 6.644 1.00 0.00 C ATOM 573 CD ARG A 43 -1.479 -10.923 5.281 1.00 0.00 C ATOM 574 NE ARG A 43 -2.367 -12.073 5.134 1.00 0.00 N ATOM 575 CZ ARG A 43 -2.488 -12.768 4.008 1.00 0.00 C ATOM 576 NH1 ARG A 43 -1.781 -12.432 2.938 1.00 0.00 N ATOM 577 NH2 ARG A 43 -3.318 -13.802 3.952 1.00 0.00 N ATOM 0 H ARG A 43 -2.532 -7.603 7.756 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.658 -9.287 8.874 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.199 -8.238 6.100 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.226 -9.223 6.369 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.329 -10.966 7.423 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.669 -10.012 6.819 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.697 -10.194 4.500 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.446 -11.242 5.140 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.924 -12.358 5.939 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.142 -11.638 2.978 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.876 -12.968 2.075 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.863 -14.063 4.773 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.411 -14.335 3.087 1.00 0.00 H new ATOM 591 N ALA A 44 0.620 -6.409 7.951 1.00 0.00 N ATOM 592 CA ALA A 44 1.801 -5.561 8.052 1.00 0.00 C ATOM 593 C ALA A 44 1.669 -4.569 9.203 1.00 0.00 C ATOM 594 O ALA A 44 2.658 -4.198 9.833 1.00 0.00 O ATOM 595 CB ALA A 44 2.035 -4.823 6.742 1.00 0.00 C ATOM 0 H ALA A 44 -0.204 -5.941 7.574 1.00 0.00 H new ATOM 0 HA ALA A 44 2.660 -6.201 8.255 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.920 -4.193 6.832 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.183 -5.545 5.939 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.169 -4.201 6.515 1.00 0.00 H new ATOM 601 N GLY A 45 0.438 -4.142 9.471 1.00 0.00 N ATOM 602 CA GLY A 45 0.199 -3.196 10.546 1.00 0.00 C ATOM 603 C GLY A 45 0.194 -1.759 10.063 1.00 0.00 C ATOM 604 O GLY A 45 0.664 -0.860 10.761 1.00 0.00 O ATOM 0 H GLY A 45 -0.397 -4.434 8.963 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.758 -3.421 11.018 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.967 -3.317 11.310 1.00 0.00 H new ATOM 608 N VAL A 46 -0.337 -1.541 8.864 1.00 0.00 N ATOM 609 CA VAL A 46 -0.401 -0.203 8.288 1.00 0.00 C ATOM 610 C VAL A 46 -1.750 0.044 7.622 1.00 0.00 C ATOM 611 O VAL A 46 -2.463 -0.895 7.269 1.00 0.00 O ATOM 612 CB VAL A 46 0.718 0.016 7.253 1.00 0.00 C ATOM 613 CG1 VAL A 46 2.074 0.084 7.939 1.00 0.00 C ATOM 614 CG2 VAL A 46 0.697 -1.085 6.204 1.00 0.00 C ATOM 0 H VAL A 46 -0.729 -2.274 8.273 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.270 0.502 9.109 1.00 0.00 H new ATOM 0 HB VAL A 46 0.543 0.968 6.751 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.852 0.239 7.192 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.082 0.912 8.648 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.261 -0.850 8.469 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.495 -0.914 5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.846 -2.051 6.687 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.265 -1.081 5.691 1.00 0.00 H new ATOM 624 N LYS A 47 -2.094 1.316 7.451 1.00 0.00 N ATOM 625 CA LYS A 47 -3.357 1.690 6.825 1.00 0.00 C ATOM 626 C LYS A 47 -3.198 1.819 5.313 1.00 0.00 C ATOM 627 O LYS A 47 -2.343 2.561 4.832 1.00 0.00 O ATOM 628 CB LYS A 47 -3.869 3.008 7.409 1.00 0.00 C ATOM 629 CG LYS A 47 -5.382 3.143 7.374 1.00 0.00 C ATOM 630 CD LYS A 47 -5.818 4.584 7.572 1.00 0.00 C ATOM 631 CE LYS A 47 -7.322 4.688 7.779 1.00 0.00 C ATOM 632 NZ LYS A 47 -8.076 4.363 6.537 1.00 0.00 N ATOM 0 H LYS A 47 -1.516 2.106 7.737 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.082 0.903 7.030 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.529 3.095 8.441 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.426 3.837 6.857 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.759 2.776 6.419 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.822 2.519 8.152 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.301 5.007 8.434 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.527 5.176 6.704 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.627 4.010 8.577 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.575 5.697 8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.092 4.312 6.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.909 5.103 5.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.754 3.446 6.165 1.00 0.00 H new ATOM 646 N MET A 48 -4.028 1.094 4.571 1.00 0.00 N ATOM 647 CA MET A 48 -3.980 1.130 3.114 1.00 0.00 C ATOM 648 C MET A 48 -5.168 1.904 2.551 1.00 0.00 C ATOM 649 O MET A 48 -6.313 1.461 2.649 1.00 0.00 O ATOM 650 CB MET A 48 -3.966 -0.290 2.547 1.00 0.00 C ATOM 651 CG MET A 48 -2.620 -0.983 2.677 1.00 0.00 C ATOM 652 SD MET A 48 -2.678 -2.714 2.175 1.00 0.00 S ATOM 653 CE MET A 48 -1.028 -3.252 2.620 1.00 0.00 C ATOM 0 H MET A 48 -4.742 0.474 4.954 1.00 0.00 H new ATOM 0 HA MET A 48 -3.063 1.640 2.818 1.00 0.00 H new ATOM 0 HB2 MET A 48 -4.722 -0.884 3.059 1.00 0.00 H new ATOM 0 HB3 MET A 48 -4.247 -0.255 1.494 1.00 0.00 H new ATOM 0 HG2 MET A 48 -1.885 -0.457 2.068 1.00 0.00 H new ATOM 0 HG3 MET A 48 -2.282 -0.920 3.711 1.00 0.00 H new ATOM 0 HE1 MET A 48 -0.794 -4.180 2.097 1.00 0.00 H new ATOM 0 HE2 MET A 48 -0.307 -2.485 2.338 1.00 0.00 H new ATOM 0 HE3 MET A 48 -0.978 -3.419 3.696 1.00 0.00 H new ATOM 663 N VAL A 49 -4.889 3.061 1.960 1.00 0.00 N ATOM 664 CA VAL A 49 -5.934 3.896 1.380 1.00 0.00 C ATOM 665 C VAL A 49 -5.651 4.190 -0.089 1.00 0.00 C ATOM 666 O VAL A 49 -4.678 4.867 -0.420 1.00 0.00 O ATOM 667 CB VAL A 49 -6.077 5.227 2.141 1.00 0.00 C ATOM 668 CG1 VAL A 49 -7.102 6.123 1.463 1.00 0.00 C ATOM 669 CG2 VAL A 49 -6.455 4.973 3.592 1.00 0.00 C ATOM 0 H VAL A 49 -3.947 3.442 1.870 1.00 0.00 H new ATOM 0 HA VAL A 49 -6.867 3.338 1.462 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.115 5.740 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.189 7.059 2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.783 6.333 0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.069 5.621 1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.552 5.925 4.115 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.404 4.439 3.633 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.680 4.374 4.070 1.00 0.00 H new ATOM 679 N MET A 50 -6.508 3.677 -0.965 1.00 0.00 N ATOM 680 CA MET A 50 -6.350 3.886 -2.400 1.00 0.00 C ATOM 681 C MET A 50 -6.776 5.297 -2.793 1.00 0.00 C ATOM 682 O MET A 50 -7.807 5.794 -2.339 1.00 0.00 O ATOM 683 CB MET A 50 -7.171 2.858 -3.180 1.00 0.00 C ATOM 684 CG MET A 50 -6.540 1.475 -3.213 1.00 0.00 C ATOM 685 SD MET A 50 -5.438 1.248 -4.622 1.00 0.00 S ATOM 686 CE MET A 50 -4.827 -0.407 -4.311 1.00 0.00 C ATOM 0 H MET A 50 -7.318 3.114 -0.707 1.00 0.00 H new ATOM 0 HA MET A 50 -5.296 3.761 -2.647 1.00 0.00 H new ATOM 0 HB2 MET A 50 -8.164 2.785 -2.736 1.00 0.00 H new ATOM 0 HB3 MET A 50 -7.305 3.212 -4.202 1.00 0.00 H new ATOM 0 HG2 MET A 50 -5.982 1.312 -2.291 1.00 0.00 H new ATOM 0 HG3 MET A 50 -7.327 0.722 -3.247 1.00 0.00 H new ATOM 0 HE1 MET A 50 -3.740 -0.385 -4.236 1.00 0.00 H new ATOM 0 HE2 MET A 50 -5.248 -0.781 -3.377 1.00 0.00 H new ATOM 0 HE3 MET A 50 -5.121 -1.063 -5.130 1.00 0.00 H new ATOM 696 N ILE A 51 -5.975 5.938 -3.639 1.00 0.00 N ATOM 697 CA ILE A 51 -6.270 7.291 -4.093 1.00 0.00 C ATOM 698 C ILE A 51 -6.720 7.296 -5.550 1.00 0.00 C ATOM 699 O ILE A 51 -5.994 6.843 -6.434 1.00 0.00 O ATOM 700 CB ILE A 51 -5.047 8.215 -3.941 1.00 0.00 C ATOM 701 CG1 ILE A 51 -4.338 7.945 -2.612 1.00 0.00 C ATOM 702 CG2 ILE A 51 -5.470 9.673 -4.035 1.00 0.00 C ATOM 703 CD1 ILE A 51 -5.162 8.322 -1.401 1.00 0.00 C ATOM 0 H ILE A 51 -5.117 5.542 -4.023 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.078 7.666 -3.465 1.00 0.00 H new ATOM 0 HB ILE A 51 -4.349 8.006 -4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -4.084 6.887 -2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -3.400 8.500 -2.590 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -4.595 10.314 -3.926 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -5.934 9.855 -5.004 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.184 9.896 -3.243 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.598 8.104 -0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.394 9.386 -1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -6.089 7.748 -1.398 1.00 0.00 H new ATOM 827 N ASP A 61 -4.138 4.127 -14.190 1.00 0.00 N ATOM 828 CA ASP A 61 -3.493 3.657 -12.970 1.00 0.00 C ATOM 829 C ASP A 61 -4.158 4.261 -11.737 1.00 0.00 C ATOM 830 O ASP A 61 -4.905 5.235 -11.835 1.00 0.00 O ATOM 831 CB ASP A 61 -2.004 4.010 -12.986 1.00 0.00 C ATOM 832 CG ASP A 61 -1.764 5.499 -13.140 1.00 0.00 C ATOM 833 OD1 ASP A 61 -1.750 5.982 -14.291 1.00 0.00 O ATOM 834 OD2 ASP A 61 -1.590 6.181 -12.108 1.00 0.00 O ATOM 0 HA ASP A 61 -3.601 2.573 -12.925 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -1.542 3.664 -12.062 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.517 3.480 -13.804 1.00 0.00 H new ATOM 839 N LYS A 62 -3.882 3.677 -10.576 1.00 0.00 N ATOM 840 CA LYS A 62 -4.452 4.156 -9.323 1.00 0.00 C ATOM 841 C LYS A 62 -3.392 4.208 -8.227 1.00 0.00 C ATOM 842 O LYS A 62 -2.923 3.181 -7.735 1.00 0.00 O ATOM 843 CB LYS A 62 -5.608 3.253 -8.887 1.00 0.00 C ATOM 844 CG LYS A 62 -6.586 2.934 -10.004 1.00 0.00 C ATOM 845 CD LYS A 62 -7.683 3.981 -10.102 1.00 0.00 C ATOM 846 CE LYS A 62 -8.874 3.623 -9.227 1.00 0.00 C ATOM 847 NZ LYS A 62 -9.610 2.438 -9.749 1.00 0.00 N ATOM 0 H LYS A 62 -3.266 2.870 -10.477 1.00 0.00 H new ATOM 0 HA LYS A 62 -4.829 5.165 -9.487 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.202 2.321 -8.494 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.146 3.735 -8.071 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -6.051 2.877 -10.952 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.031 1.954 -9.830 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.289 4.952 -9.802 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -8.007 4.075 -11.139 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -8.531 3.420 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -9.552 4.475 -9.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -10.577 2.434 -9.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -9.649 2.483 -10.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -9.119 1.569 -9.458 1.00 0.00 H new ATOM 861 N PRO A 63 -3.006 5.430 -7.833 1.00 0.00 N ATOM 862 CA PRO A 63 -1.999 5.644 -6.790 1.00 0.00 C ATOM 863 C PRO A 63 -2.505 5.252 -5.406 1.00 0.00 C ATOM 864 O PRO A 63 -3.438 5.860 -4.879 1.00 0.00 O ATOM 865 CB PRO A 63 -1.735 7.151 -6.855 1.00 0.00 C ATOM 866 CG PRO A 63 -2.984 7.730 -7.424 1.00 0.00 C ATOM 867 CD PRO A 63 -3.523 6.698 -8.376 1.00 0.00 C ATOM 0 HA PRO A 63 -1.110 5.034 -6.951 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.524 7.559 -5.866 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -0.873 7.375 -7.483 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.706 7.950 -6.637 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.779 8.668 -7.940 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.613 6.708 -8.405 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -3.175 6.870 -9.395 1.00 0.00 H new ATOM 875 N LEU A 64 -1.885 4.233 -4.821 1.00 0.00 N ATOM 876 CA LEU A 64 -2.272 3.759 -3.497 1.00 0.00 C ATOM 877 C LEU A 64 -1.429 4.422 -2.413 1.00 0.00 C ATOM 878 O LEU A 64 -0.201 4.444 -2.495 1.00 0.00 O ATOM 879 CB LEU A 64 -2.126 2.239 -3.415 1.00 0.00 C ATOM 880 CG LEU A 64 -1.804 1.669 -2.033 1.00 0.00 C ATOM 881 CD1 LEU A 64 -2.965 1.899 -1.077 1.00 0.00 C ATOM 882 CD2 LEU A 64 -1.477 0.186 -2.130 1.00 0.00 C ATOM 0 H LEU A 64 -1.112 3.719 -5.243 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.316 4.027 -3.333 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.053 1.786 -3.766 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.340 1.932 -4.105 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.929 2.189 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -2.718 1.487 -0.099 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.153 2.969 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.857 1.407 -1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.250 -0.202 -1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -2.332 -0.349 -2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.613 0.046 -2.780 1.00 0.00 H new ATOM 894 N ARG A 65 -2.096 4.960 -1.397 1.00 0.00 N ATOM 895 CA ARG A 65 -1.407 5.622 -0.296 1.00 0.00 C ATOM 896 C ARG A 65 -1.398 4.740 0.949 1.00 0.00 C ATOM 897 O ARG A 65 -2.445 4.473 1.540 1.00 0.00 O ATOM 898 CB ARG A 65 -2.076 6.961 0.020 1.00 0.00 C ATOM 899 CG ARG A 65 -1.166 7.942 0.740 1.00 0.00 C ATOM 900 CD ARG A 65 -1.963 8.936 1.570 1.00 0.00 C ATOM 901 NE ARG A 65 -1.236 10.186 1.774 1.00 0.00 N ATOM 902 CZ ARG A 65 -1.104 11.120 0.839 1.00 0.00 C ATOM 903 NH1 ARG A 65 -1.647 10.947 -0.358 1.00 0.00 N ATOM 904 NH2 ARG A 65 -0.427 12.232 1.101 1.00 0.00 N ATOM 0 H ARG A 65 -3.113 4.950 -1.314 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.376 5.801 -0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -2.421 7.414 -0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -2.959 6.781 0.633 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -0.479 7.396 1.386 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -0.559 8.479 0.011 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -2.911 9.145 1.074 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.200 8.493 2.537 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.806 10.351 2.684 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -2.168 10.095 -0.563 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -1.544 11.666 -1.074 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -0.008 12.369 2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -0.326 12.949 0.382 1.00 0.00 H new ATOM 918 N ILE A 66 -0.211 4.290 1.340 1.00 0.00 N ATOM 919 CA ILE A 66 -0.066 3.439 2.514 1.00 0.00 C ATOM 920 C ILE A 66 0.512 4.218 3.690 1.00 0.00 C ATOM 921 O ILE A 66 1.705 4.520 3.724 1.00 0.00 O ATOM 922 CB ILE A 66 0.838 2.226 2.222 1.00 0.00 C ATOM 923 CG1 ILE A 66 0.258 1.393 1.078 1.00 0.00 C ATOM 924 CG2 ILE A 66 1.003 1.376 3.473 1.00 0.00 C ATOM 925 CD1 ILE A 66 1.012 0.107 0.824 1.00 0.00 C ATOM 0 H ILE A 66 0.664 4.501 0.861 1.00 0.00 H new ATOM 0 HA ILE A 66 -1.064 3.085 2.772 1.00 0.00 H new ATOM 0 HB ILE A 66 1.821 2.588 1.920 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.782 1.156 1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.259 1.991 0.167 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.644 0.523 3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.456 1.975 4.263 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.027 1.020 3.803 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.545 -0.432 -0.000 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.046 0.336 0.568 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.989 -0.512 1.721 1.00 0.00 H new ATOM 937 N THR A 67 -0.342 4.540 4.657 1.00 0.00 N ATOM 938 CA THR A 67 0.082 5.284 5.836 1.00 0.00 C ATOM 939 C THR A 67 0.356 4.348 7.007 1.00 0.00 C ATOM 940 O THR A 67 -0.239 3.276 7.110 1.00 0.00 O ATOM 941 CB THR A 67 -0.976 6.320 6.258 1.00 0.00 C ATOM 942 OG1 THR A 67 -2.286 5.844 5.930 1.00 0.00 O ATOM 943 CG2 THR A 67 -0.730 7.656 5.572 1.00 0.00 C ATOM 0 H THR A 67 -1.332 4.297 4.646 1.00 0.00 H new ATOM 0 HA THR A 67 1.001 5.804 5.567 1.00 0.00 H new ATOM 0 HB THR A 67 -0.901 6.464 7.336 1.00 0.00 H new ATOM 0 HG1 THR A 67 -2.953 6.508 6.203 1.00 0.00 H new ATOM 0 HG21 THR A 67 -1.490 8.372 5.886 1.00 0.00 H new ATOM 0 HG22 THR A 67 0.256 8.030 5.847 1.00 0.00 H new ATOM 0 HG23 THR A 67 -0.780 7.525 4.491 1.00 0.00 H new ATOM 951 N GLY A 68 1.260 4.760 7.891 1.00 0.00 N ATOM 952 CA GLY A 68 1.596 3.946 9.044 1.00 0.00 C ATOM 953 C GLY A 68 2.961 4.280 9.611 1.00 0.00 C ATOM 954 O GLY A 68 3.124 5.282 10.308 1.00 0.00 O ATOM 0 H GLY A 68 1.766 5.644 7.829 1.00 0.00 H new ATOM 0 HA2 GLY A 68 0.840 4.087 9.817 1.00 0.00 H new ATOM 0 HA3 GLY A 68 1.571 2.893 8.762 1.00 0.00 H new ATOM 958 N ASP A 69 3.945 3.437 9.315 1.00 0.00 N ATOM 959 CA ASP A 69 5.304 3.647 9.801 1.00 0.00 C ATOM 960 C ASP A 69 6.311 3.540 8.661 1.00 0.00 C ATOM 961 O ASP A 69 6.032 2.972 7.605 1.00 0.00 O ATOM 962 CB ASP A 69 5.640 2.631 10.894 1.00 0.00 C ATOM 963 CG ASP A 69 5.313 3.144 12.282 1.00 0.00 C ATOM 964 OD1 ASP A 69 6.088 3.971 12.807 1.00 0.00 O ATOM 965 OD2 ASP A 69 4.282 2.717 12.845 1.00 0.00 O ATOM 0 H ASP A 69 3.827 2.602 8.741 1.00 0.00 H new ATOM 0 HA ASP A 69 5.363 4.652 10.220 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.088 1.709 10.711 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.700 2.383 10.842 1.00 0.00 H new ATOM 970 N PRO A 70 7.512 4.098 8.877 1.00 0.00 N ATOM 971 CA PRO A 70 8.585 4.078 7.879 1.00 0.00 C ATOM 972 C PRO A 70 9.162 2.681 7.676 1.00 0.00 C ATOM 973 O PRO A 70 9.590 2.330 6.576 1.00 0.00 O ATOM 974 CB PRO A 70 9.641 5.012 8.475 1.00 0.00 C ATOM 975 CG PRO A 70 9.397 4.971 9.944 1.00 0.00 C ATOM 976 CD PRO A 70 7.914 4.791 10.113 1.00 0.00 C ATOM 0 HA PRO A 70 8.232 4.385 6.894 1.00 0.00 H new ATOM 0 HB2 PRO A 70 10.649 4.676 8.232 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.539 6.025 8.085 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.945 4.151 10.408 1.00 0.00 H new ATOM 0 HG3 PRO A 70 9.735 5.891 10.422 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.679 4.201 10.999 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.403 5.748 10.222 1.00 0.00 H new ATOM 984 N TYR A 71 9.170 1.889 8.742 1.00 0.00 N ATOM 985 CA TYR A 71 9.697 0.531 8.680 1.00 0.00 C ATOM 986 C TYR A 71 8.618 -0.452 8.238 1.00 0.00 C ATOM 987 O TYR A 71 8.916 -1.535 7.733 1.00 0.00 O ATOM 988 CB TYR A 71 10.253 0.115 10.043 1.00 0.00 C ATOM 989 CG TYR A 71 10.809 -1.291 10.067 1.00 0.00 C ATOM 990 CD1 TYR A 71 9.965 -2.392 10.137 1.00 0.00 C ATOM 991 CD2 TYR A 71 12.179 -1.518 10.018 1.00 0.00 C ATOM 992 CE1 TYR A 71 10.468 -3.678 10.160 1.00 0.00 C ATOM 993 CE2 TYR A 71 12.692 -2.801 10.039 1.00 0.00 C ATOM 994 CZ TYR A 71 11.832 -3.877 10.111 1.00 0.00 C ATOM 995 OH TYR A 71 12.338 -5.157 10.132 1.00 0.00 O ATOM 0 H TYR A 71 8.818 2.164 9.659 1.00 0.00 H new ATOM 0 HA TYR A 71 10.502 0.514 7.945 1.00 0.00 H new ATOM 0 HB2 TYR A 71 11.039 0.812 10.334 1.00 0.00 H new ATOM 0 HB3 TYR A 71 9.462 0.197 10.789 1.00 0.00 H new ATOM 0 HD1 TYR A 71 8.896 -2.240 10.174 1.00 0.00 H new ATOM 0 HD2 TYR A 71 12.855 -0.677 9.963 1.00 0.00 H new ATOM 0 HE1 TYR A 71 9.797 -4.523 10.216 1.00 0.00 H new ATOM 0 HE2 TYR A 71 13.759 -2.960 9.999 1.00 0.00 H new ATOM 0 HH TYR A 71 13.316 -5.123 10.090 1.00 0.00 H new ATOM 1005 N LYS A 72 7.361 -0.067 8.430 1.00 0.00 N ATOM 1006 CA LYS A 72 6.234 -0.911 8.050 1.00 0.00 C ATOM 1007 C LYS A 72 5.730 -0.551 6.656 1.00 0.00 C ATOM 1008 O LYS A 72 5.715 -1.389 5.755 1.00 0.00 O ATOM 1009 CB LYS A 72 5.099 -0.771 9.067 1.00 0.00 C ATOM 1010 CG LYS A 72 5.557 -0.893 10.510 1.00 0.00 C ATOM 1011 CD LYS A 72 4.381 -1.077 11.454 1.00 0.00 C ATOM 1012 CE LYS A 72 4.055 -2.549 11.657 1.00 0.00 C ATOM 1013 NZ LYS A 72 4.801 -3.129 12.808 1.00 0.00 N ATOM 0 H LYS A 72 7.097 0.825 8.847 1.00 0.00 H new ATOM 0 HA LYS A 72 6.576 -1.946 8.037 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.616 0.196 8.929 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.347 -1.535 8.867 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.238 -1.739 10.606 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.115 -0.000 10.792 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.610 -0.618 12.416 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.508 -0.561 11.054 1.00 0.00 H new ATOM 0 HE2 LYS A 72 2.984 -2.664 11.823 1.00 0.00 H new ATOM 0 HE3 LYS A 72 4.298 -3.103 10.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 4.551 -4.133 12.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 5.823 -3.042 12.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.550 -2.617 13.678 1.00 0.00 H new ATOM 1027 N VAL A 73 5.318 0.702 6.486 1.00 0.00 N ATOM 1028 CA VAL A 73 4.816 1.173 5.202 1.00 0.00 C ATOM 1029 C VAL A 73 5.629 0.597 4.048 1.00 0.00 C ATOM 1030 O VAL A 73 5.096 0.336 2.970 1.00 0.00 O ATOM 1031 CB VAL A 73 4.846 2.711 5.118 1.00 0.00 C ATOM 1032 CG1 VAL A 73 4.595 3.173 3.690 1.00 0.00 C ATOM 1033 CG2 VAL A 73 3.826 3.316 6.070 1.00 0.00 C ATOM 0 H VAL A 73 5.322 1.408 7.222 1.00 0.00 H new ATOM 0 HA VAL A 73 3.784 0.831 5.122 1.00 0.00 H new ATOM 0 HB VAL A 73 5.836 3.055 5.417 1.00 0.00 H new ATOM 0 HG11 VAL A 73 4.620 4.262 3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 73 5.367 2.768 3.036 1.00 0.00 H new ATOM 0 HG13 VAL A 73 3.618 2.820 3.360 1.00 0.00 H new ATOM 0 HG21 VAL A 73 3.861 4.403 5.998 1.00 0.00 H new ATOM 0 HG22 VAL A 73 2.828 2.966 5.804 1.00 0.00 H new ATOM 0 HG23 VAL A 73 4.057 3.013 7.091 1.00 0.00 H new ATOM 1043 N GLN A 74 6.922 0.399 4.283 1.00 0.00 N ATOM 1044 CA GLN A 74 7.809 -0.147 3.263 1.00 0.00 C ATOM 1045 C GLN A 74 7.534 -1.631 3.041 1.00 0.00 C ATOM 1046 O GLN A 74 7.554 -2.112 1.908 1.00 0.00 O ATOM 1047 CB GLN A 74 9.271 0.058 3.665 1.00 0.00 C ATOM 1048 CG GLN A 74 9.714 1.512 3.625 1.00 0.00 C ATOM 1049 CD GLN A 74 10.226 1.928 2.261 1.00 0.00 C ATOM 1050 OE1 GLN A 74 10.403 1.096 1.370 1.00 0.00 O ATOM 1051 NE2 GLN A 74 10.468 3.223 2.089 1.00 0.00 N ATOM 0 H GLN A 74 7.379 0.609 5.171 1.00 0.00 H new ATOM 0 HA GLN A 74 7.618 0.383 2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 74 9.420 -0.331 4.672 1.00 0.00 H new ATOM 0 HB3 GLN A 74 9.907 -0.526 3.000 1.00 0.00 H new ATOM 0 HG2 GLN A 74 8.876 2.151 3.905 1.00 0.00 H new ATOM 0 HG3 GLN A 74 10.497 1.670 4.367 1.00 0.00 H new ATOM 0 HE21 GLN A 74 10.307 3.878 2.854 1.00 0.00 H new ATOM 0 HE22 GLN A 74 10.814 3.562 1.192 1.00 0.00 H new ATOM 1060 N GLN A 75 7.278 -2.350 4.129 1.00 0.00 N ATOM 1061 CA GLN A 75 7.001 -3.779 4.052 1.00 0.00 C ATOM 1062 C GLN A 75 5.622 -4.034 3.451 1.00 0.00 C ATOM 1063 O GLN A 75 5.434 -4.977 2.683 1.00 0.00 O ATOM 1064 CB GLN A 75 7.091 -4.414 5.441 1.00 0.00 C ATOM 1065 CG GLN A 75 8.512 -4.740 5.869 1.00 0.00 C ATOM 1066 CD GLN A 75 9.160 -5.791 4.990 1.00 0.00 C ATOM 1067 OE1 GLN A 75 9.780 -5.472 3.975 1.00 0.00 O ATOM 1068 NE2 GLN A 75 9.020 -7.054 5.375 1.00 0.00 N ATOM 0 H GLN A 75 7.257 -1.966 5.074 1.00 0.00 H new ATOM 0 HA GLN A 75 7.750 -4.234 3.404 1.00 0.00 H new ATOM 0 HB2 GLN A 75 6.647 -3.737 6.171 1.00 0.00 H new ATOM 0 HB3 GLN A 75 6.498 -5.328 5.453 1.00 0.00 H new ATOM 0 HG2 GLN A 75 9.112 -3.831 5.844 1.00 0.00 H new ATOM 0 HG3 GLN A 75 8.505 -5.089 6.901 1.00 0.00 H new ATOM 0 HE21 GLN A 75 8.498 -7.274 6.223 1.00 0.00 H new ATOM 0 HE22 GLN A 75 9.435 -7.805 4.822 1.00 0.00 H new ATOM 1077 N ALA A 76 4.661 -3.188 3.808 1.00 0.00 N ATOM 1078 CA ALA A 76 3.300 -3.321 3.303 1.00 0.00 C ATOM 1079 C ALA A 76 3.210 -2.882 1.845 1.00 0.00 C ATOM 1080 O ALA A 76 2.232 -3.175 1.157 1.00 0.00 O ATOM 1081 CB ALA A 76 2.338 -2.512 4.160 1.00 0.00 C ATOM 0 H ALA A 76 4.800 -2.403 4.445 1.00 0.00 H new ATOM 0 HA ALA A 76 3.020 -4.373 3.356 1.00 0.00 H new ATOM 0 HB1 ALA A 76 1.325 -2.620 3.772 1.00 0.00 H new ATOM 0 HB2 ALA A 76 2.373 -2.874 5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 76 2.625 -1.461 4.136 1.00 0.00 H new ATOM 1087 N LYS A 77 4.235 -2.176 1.380 1.00 0.00 N ATOM 1088 CA LYS A 77 4.273 -1.696 0.004 1.00 0.00 C ATOM 1089 C LYS A 77 4.597 -2.833 -0.960 1.00 0.00 C ATOM 1090 O LYS A 77 3.854 -3.085 -1.908 1.00 0.00 O ATOM 1091 CB LYS A 77 5.310 -0.580 -0.141 1.00 0.00 C ATOM 1092 CG LYS A 77 5.929 -0.501 -1.525 1.00 0.00 C ATOM 1093 CD LYS A 77 6.941 0.629 -1.619 1.00 0.00 C ATOM 1094 CE LYS A 77 8.331 0.168 -1.211 1.00 0.00 C ATOM 1095 NZ LYS A 77 9.286 1.306 -1.108 1.00 0.00 N ATOM 0 H LYS A 77 5.051 -1.923 1.937 1.00 0.00 H new ATOM 0 HA LYS A 77 3.287 -1.302 -0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 77 4.839 0.375 0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.101 -0.733 0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 77 6.416 -1.447 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 77 5.145 -0.351 -2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 77 6.968 1.010 -2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.628 1.454 -0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.276 -0.347 -0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.703 -0.553 -1.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 10.113 1.120 -1.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.819 2.181 -1.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 9.594 1.413 -0.120 1.00 0.00 H new ATOM 1109 N GLU A 78 5.709 -3.517 -0.709 1.00 0.00 N ATOM 1110 CA GLU A 78 6.130 -4.627 -1.556 1.00 0.00 C ATOM 1111 C GLU A 78 5.059 -5.714 -1.600 1.00 0.00 C ATOM 1112 O GLU A 78 4.876 -6.379 -2.619 1.00 0.00 O ATOM 1113 CB GLU A 78 7.447 -5.215 -1.047 1.00 0.00 C ATOM 1114 CG GLU A 78 7.591 -5.168 0.465 1.00 0.00 C ATOM 1115 CD GLU A 78 8.678 -6.093 0.977 1.00 0.00 C ATOM 1116 OE1 GLU A 78 8.502 -7.326 0.878 1.00 0.00 O ATOM 1117 OE2 GLU A 78 9.703 -5.586 1.477 1.00 0.00 O ATOM 0 H GLU A 78 6.334 -3.322 0.073 1.00 0.00 H new ATOM 0 HA GLU A 78 6.277 -4.244 -2.566 1.00 0.00 H new ATOM 0 HB2 GLU A 78 7.525 -6.250 -1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 78 8.277 -4.672 -1.500 1.00 0.00 H new ATOM 0 HG2 GLU A 78 7.814 -4.146 0.773 1.00 0.00 H new ATOM 0 HG3 GLU A 78 6.641 -5.440 0.925 1.00 0.00 H new ATOM 1124 N MET A 79 4.354 -5.887 -0.487 1.00 0.00 N ATOM 1125 CA MET A 79 3.300 -6.891 -0.398 1.00 0.00 C ATOM 1126 C MET A 79 2.185 -6.599 -1.397 1.00 0.00 C ATOM 1127 O MET A 79 1.676 -7.505 -2.057 1.00 0.00 O ATOM 1128 CB MET A 79 2.731 -6.940 1.021 1.00 0.00 C ATOM 1129 CG MET A 79 3.595 -7.722 1.996 1.00 0.00 C ATOM 1130 SD MET A 79 3.398 -7.166 3.700 1.00 0.00 S ATOM 1131 CE MET A 79 1.620 -7.269 3.887 1.00 0.00 C ATOM 0 H MET A 79 4.493 -5.345 0.366 1.00 0.00 H new ATOM 0 HA MET A 79 3.735 -7.861 -0.640 1.00 0.00 H new ATOM 0 HB2 MET A 79 2.611 -5.922 1.391 1.00 0.00 H new ATOM 0 HB3 MET A 79 1.737 -7.387 0.990 1.00 0.00 H new ATOM 0 HG2 MET A 79 3.342 -8.780 1.932 1.00 0.00 H new ATOM 0 HG3 MET A 79 4.641 -7.626 1.706 1.00 0.00 H new ATOM 0 HE1 MET A 79 1.376 -7.503 4.923 1.00 0.00 H new ATOM 0 HE2 MET A 79 1.170 -6.314 3.615 1.00 0.00 H new ATOM 0 HE3 MET A 79 1.231 -8.052 3.237 1.00 0.00 H new ATOM 1141 N VAL A 80 1.809 -5.328 -1.502 1.00 0.00 N ATOM 1142 CA VAL A 80 0.754 -4.917 -2.421 1.00 0.00 C ATOM 1143 C VAL A 80 1.250 -4.918 -3.862 1.00 0.00 C ATOM 1144 O VAL A 80 0.532 -5.324 -4.777 1.00 0.00 O ATOM 1145 CB VAL A 80 0.222 -3.514 -2.073 1.00 0.00 C ATOM 1146 CG1 VAL A 80 -0.880 -3.106 -3.038 1.00 0.00 C ATOM 1147 CG2 VAL A 80 -0.274 -3.474 -0.635 1.00 0.00 C ATOM 0 H VAL A 80 2.219 -4.566 -0.962 1.00 0.00 H new ATOM 0 HA VAL A 80 -0.055 -5.640 -2.318 1.00 0.00 H new ATOM 0 HB VAL A 80 1.040 -2.800 -2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -1.243 -2.112 -2.776 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -0.487 -3.093 -4.055 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -1.701 -3.820 -2.976 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.646 -2.475 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -1.078 -4.199 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 80 0.546 -3.719 0.040 1.00 0.00 H new ATOM 1157 N LEU A 81 2.482 -4.461 -4.058 1.00 0.00 N ATOM 1158 CA LEU A 81 3.075 -4.409 -5.390 1.00 0.00 C ATOM 1159 C LEU A 81 3.137 -5.800 -6.013 1.00 0.00 C ATOM 1160 O LEU A 81 2.839 -5.974 -7.194 1.00 0.00 O ATOM 1161 CB LEU A 81 4.480 -3.806 -5.321 1.00 0.00 C ATOM 1162 CG LEU A 81 4.551 -2.297 -5.090 1.00 0.00 C ATOM 1163 CD1 LEU A 81 5.951 -1.889 -4.657 1.00 0.00 C ATOM 1164 CD2 LEU A 81 4.139 -1.545 -6.347 1.00 0.00 C ATOM 0 H LEU A 81 3.089 -4.121 -3.312 1.00 0.00 H new ATOM 0 HA LEU A 81 2.445 -3.778 -6.017 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.028 -4.302 -4.520 1.00 0.00 H new ATOM 0 HB3 LEU A 81 4.999 -4.036 -6.252 1.00 0.00 H new ATOM 0 HG LEU A 81 3.856 -2.038 -4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 81 5.983 -0.811 -4.497 1.00 0.00 H new ATOM 0 HD12 LEU A 81 6.209 -2.401 -3.730 1.00 0.00 H new ATOM 0 HD13 LEU A 81 6.666 -2.162 -5.433 1.00 0.00 H new ATOM 0 HD21 LEU A 81 4.196 -0.472 -6.164 1.00 0.00 H new ATOM 0 HD22 LEU A 81 4.809 -1.809 -7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 81 3.117 -1.814 -6.613 1.00 0.00 H new ATOM 1176 N GLU A 82 3.523 -6.786 -5.210 1.00 0.00 N ATOM 1177 CA GLU A 82 3.622 -8.162 -5.684 1.00 0.00 C ATOM 1178 C GLU A 82 2.240 -8.731 -5.994 1.00 0.00 C ATOM 1179 O GLU A 82 2.103 -9.661 -6.791 1.00 0.00 O ATOM 1180 CB GLU A 82 4.322 -9.035 -4.641 1.00 0.00 C ATOM 1181 CG GLU A 82 4.835 -10.353 -5.196 1.00 0.00 C ATOM 1182 CD GLU A 82 5.055 -11.395 -4.116 1.00 0.00 C ATOM 1183 OE1 GLU A 82 4.062 -12.012 -3.676 1.00 0.00 O ATOM 1184 OE2 GLU A 82 6.219 -11.593 -3.710 1.00 0.00 O ATOM 0 H GLU A 82 3.772 -6.658 -4.229 1.00 0.00 H new ATOM 0 HA GLU A 82 4.211 -8.162 -6.601 1.00 0.00 H new ATOM 0 HB2 GLU A 82 5.158 -8.479 -4.216 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.628 -9.239 -3.826 1.00 0.00 H new ATOM 0 HG2 GLU A 82 4.123 -10.737 -5.926 1.00 0.00 H new ATOM 0 HG3 GLU A 82 5.772 -10.180 -5.725 1.00 0.00 H new ATOM 1191 N LEU A 83 1.218 -8.167 -5.359 1.00 0.00 N ATOM 1192 CA LEU A 83 -0.154 -8.617 -5.566 1.00 0.00 C ATOM 1193 C LEU A 83 -0.614 -8.325 -6.991 1.00 0.00 C ATOM 1194 O LEU A 83 -1.272 -9.152 -7.623 1.00 0.00 O ATOM 1195 CB LEU A 83 -1.091 -7.937 -4.567 1.00 0.00 C ATOM 1196 CG LEU A 83 -2.349 -8.719 -4.187 1.00 0.00 C ATOM 1197 CD1 LEU A 83 -3.091 -9.174 -5.434 1.00 0.00 C ATOM 1198 CD2 LEU A 83 -1.992 -9.912 -3.312 1.00 0.00 C ATOM 0 H LEU A 83 1.314 -7.397 -4.697 1.00 0.00 H new ATOM 0 HA LEU A 83 -0.184 -9.695 -5.408 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.529 -7.727 -3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.396 -6.976 -4.982 1.00 0.00 H new ATOM 0 HG LEU A 83 -3.005 -8.060 -3.618 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -3.983 -9.729 -5.144 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -3.380 -8.304 -6.023 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -2.442 -9.816 -6.030 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -2.900 -10.457 -3.051 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -1.316 -10.572 -3.855 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -1.505 -9.563 -2.402 1.00 0.00 H new ATOM 1210 N ILE A 84 -0.260 -7.147 -7.492 1.00 0.00 N ATOM 1211 CA ILE A 84 -0.634 -6.748 -8.843 1.00 0.00 C ATOM 1212 C ILE A 84 0.277 -7.397 -9.879 1.00 0.00 C ATOM 1213 O ILE A 84 -0.102 -7.559 -11.039 1.00 0.00 O ATOM 1214 CB ILE A 84 -0.579 -5.218 -9.014 1.00 0.00 C ATOM 1215 CG1 ILE A 84 0.824 -4.697 -8.696 1.00 0.00 C ATOM 1216 CG2 ILE A 84 -1.614 -4.548 -8.122 1.00 0.00 C ATOM 1217 CD1 ILE A 84 1.177 -3.424 -9.432 1.00 0.00 C ATOM 0 H ILE A 84 0.286 -6.452 -6.983 1.00 0.00 H new ATOM 0 HA ILE A 84 -1.658 -7.086 -9.000 1.00 0.00 H new ATOM 0 HB ILE A 84 -0.810 -4.975 -10.051 1.00 0.00 H new ATOM 0 HG12 ILE A 84 0.903 -4.521 -7.623 1.00 0.00 H new ATOM 0 HG13 ILE A 84 1.554 -5.467 -8.947 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.563 -3.467 -8.254 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -2.610 -4.900 -8.392 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.412 -4.796 -7.080 1.00 0.00 H new ATOM 0 HD11 ILE A 84 2.185 -3.113 -9.158 1.00 0.00 H new ATOM 0 HD12 ILE A 84 1.131 -3.600 -10.507 1.00 0.00 H new ATOM 0 HD13 ILE A 84 0.470 -2.640 -9.162 1.00 0.00 H new