USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 375 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 26 ASN : amide:sc= 0.84 K(o=2,f=-5.4!) USER MOD Set 1.2: A 60 LYS NZ :NH3+ 177:sc= 1.18 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 21 SER OG : rot 180:sc= 1.07 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.11) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 158:sc= 1.22 (180deg=0.963) USER MOD Single : A 57 THR OG1 : rot 83:sc= 0.983 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 7.562 -9.850 -7.658 1.00 0.00 N ATOM 142 CA GLN A 13 6.285 -10.320 -7.106 1.00 0.00 C ATOM 143 C GLN A 13 6.461 -11.149 -5.817 1.00 0.00 C ATOM 144 O GLN A 13 5.594 -11.120 -4.940 1.00 0.00 O ATOM 145 CB GLN A 13 5.496 -11.081 -8.188 1.00 0.00 C ATOM 146 CG GLN A 13 6.160 -12.388 -8.649 1.00 0.00 C ATOM 147 CD GLN A 13 5.377 -13.128 -9.741 1.00 0.00 C ATOM 148 OE1 GLN A 13 4.317 -12.721 -10.201 1.00 0.00 O ATOM 149 NE2 GLN A 13 5.874 -14.258 -10.202 1.00 0.00 N ATOM 0 HA GLN A 13 5.706 -9.446 -6.808 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.501 -11.308 -7.805 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.364 -10.429 -9.052 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.160 -12.165 -9.020 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.278 -13.048 -7.789 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.755 -14.615 -9.833 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.377 -14.775 -10.928 1.00 0.00 H new ATOM 158 N ALA A 14 7.599 -11.837 -5.662 1.00 0.00 N ATOM 159 CA ALA A 14 7.909 -12.632 -4.476 1.00 0.00 C ATOM 160 C ALA A 14 8.278 -11.761 -3.257 1.00 0.00 C ATOM 161 O ALA A 14 8.020 -12.154 -2.115 1.00 0.00 O ATOM 162 CB ALA A 14 9.032 -13.606 -4.836 1.00 0.00 C ATOM 0 H ALA A 14 8.336 -11.855 -6.367 1.00 0.00 H new ATOM 0 HA ALA A 14 7.018 -13.184 -4.175 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.281 -14.212 -3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.704 -14.255 -5.648 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.912 -13.046 -5.152 1.00 0.00 H new ATOM 168 N ASP A 15 8.821 -10.560 -3.485 1.00 0.00 N ATOM 169 CA ASP A 15 9.069 -9.559 -2.440 1.00 0.00 C ATOM 170 C ASP A 15 7.797 -8.786 -2.070 1.00 0.00 C ATOM 171 O ASP A 15 7.514 -8.560 -0.893 1.00 0.00 O ATOM 172 CB ASP A 15 10.211 -8.598 -2.831 1.00 0.00 C ATOM 173 CG ASP A 15 11.552 -9.268 -3.192 1.00 0.00 C ATOM 174 OD1 ASP A 15 11.838 -10.403 -2.736 1.00 0.00 O ATOM 175 OD2 ASP A 15 12.362 -8.633 -3.909 1.00 0.00 O ATOM 0 H ASP A 15 9.105 -10.251 -4.415 1.00 0.00 H new ATOM 0 HA ASP A 15 9.386 -10.105 -1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.883 -8.000 -3.682 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.381 -7.909 -2.004 1.00 0.00 H new ATOM 180 N LEU A 16 7.004 -8.432 -3.083 1.00 0.00 N ATOM 181 CA LEU A 16 5.741 -7.707 -2.926 1.00 0.00 C ATOM 182 C LEU A 16 4.712 -8.530 -2.139 1.00 0.00 C ATOM 183 O LEU A 16 4.190 -8.066 -1.134 1.00 0.00 O ATOM 184 CB LEU A 16 5.176 -7.306 -4.303 1.00 0.00 C ATOM 185 CG LEU A 16 5.967 -6.210 -5.045 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.516 -6.138 -6.504 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.748 -4.836 -4.422 1.00 0.00 C ATOM 0 H LEU A 16 7.226 -8.645 -4.055 1.00 0.00 H new ATOM 0 HA LEU A 16 5.946 -6.802 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.137 -8.194 -4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.150 -6.964 -4.171 1.00 0.00 H new ATOM 0 HG LEU A 16 7.022 -6.473 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.080 -5.361 -7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.694 -7.098 -6.988 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.452 -5.903 -6.545 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.322 -4.091 -4.973 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.689 -4.582 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.076 -4.851 -3.383 1.00 0.00 H new ATOM 199 N ASP A 17 4.431 -9.762 -2.556 1.00 0.00 N ATOM 200 CA ASP A 17 3.404 -10.602 -1.918 1.00 0.00 C ATOM 201 C ASP A 17 3.732 -10.949 -0.457 1.00 0.00 C ATOM 202 O ASP A 17 2.830 -11.006 0.381 1.00 0.00 O ATOM 203 CB ASP A 17 3.260 -11.884 -2.747 1.00 0.00 C ATOM 204 CG ASP A 17 2.064 -12.730 -2.294 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.912 -12.272 -2.488 1.00 0.00 O ATOM 206 OD2 ASP A 17 2.271 -13.846 -1.760 1.00 0.00 O ATOM 0 H ASP A 17 4.903 -10.210 -3.341 1.00 0.00 H new ATOM 0 HA ASP A 17 2.470 -10.041 -1.891 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.142 -11.624 -3.799 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.173 -12.474 -2.664 1.00 0.00 H new ATOM 211 N ALA A 18 5.021 -11.116 -0.145 1.00 0.00 N ATOM 212 CA ALA A 18 5.501 -11.362 1.218 1.00 0.00 C ATOM 213 C ALA A 18 5.360 -10.120 2.120 1.00 0.00 C ATOM 214 O ALA A 18 4.990 -10.238 3.294 1.00 0.00 O ATOM 215 CB ALA A 18 6.960 -11.823 1.145 1.00 0.00 C ATOM 0 H ALA A 18 5.768 -11.084 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 18 4.885 -12.139 1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.333 -12.011 2.152 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.023 -12.739 0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.563 -11.048 0.673 1.00 0.00 H new ATOM 221 N LEU A 19 5.624 -8.932 1.571 1.00 0.00 N ATOM 222 CA LEU A 19 5.490 -7.650 2.257 1.00 0.00 C ATOM 223 C LEU A 19 4.018 -7.328 2.543 1.00 0.00 C ATOM 224 O LEU A 19 3.651 -7.020 3.675 1.00 0.00 O ATOM 225 CB LEU A 19 6.151 -6.561 1.388 1.00 0.00 C ATOM 226 CG LEU A 19 5.902 -5.112 1.851 1.00 0.00 C ATOM 227 CD1 LEU A 19 6.508 -4.865 3.230 1.00 0.00 C ATOM 228 CD2 LEU A 19 6.488 -4.120 0.851 1.00 0.00 C ATOM 0 H LEU A 19 5.946 -8.836 0.608 1.00 0.00 H new ATOM 0 HA LEU A 19 5.992 -7.694 3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.226 -6.739 1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.790 -6.666 0.365 1.00 0.00 H new ATOM 0 HG LEU A 19 4.824 -4.966 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.318 -3.835 3.532 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.057 -5.545 3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.583 -5.039 3.191 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.302 -3.103 1.196 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.562 -4.283 0.764 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.019 -4.265 -0.122 1.00 0.00 H new ATOM 240 N LEU A 20 3.173 -7.401 1.514 1.00 0.00 N ATOM 241 CA LEU A 20 1.779 -6.961 1.547 1.00 0.00 C ATOM 242 C LEU A 20 0.951 -7.744 2.584 1.00 0.00 C ATOM 243 O LEU A 20 0.150 -7.154 3.309 1.00 0.00 O ATOM 244 CB LEU A 20 1.184 -7.114 0.140 1.00 0.00 C ATOM 245 CG LEU A 20 1.752 -6.127 -0.908 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.471 -6.612 -2.334 1.00 0.00 C ATOM 247 CD2 LEU A 20 1.134 -4.741 -0.781 1.00 0.00 C ATOM 0 H LEU A 20 3.449 -7.779 0.608 1.00 0.00 H new ATOM 0 HA LEU A 20 1.746 -5.915 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.360 -8.133 -0.206 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.104 -6.979 0.199 1.00 0.00 H new ATOM 0 HG LEU A 20 2.824 -6.077 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.882 -5.899 -3.049 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.936 -7.586 -2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.395 -6.697 -2.484 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.562 -4.081 -1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.056 -4.809 -0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.341 -4.340 0.211 1.00 0.00 H new ATOM 259 N SER A 21 1.189 -9.055 2.723 1.00 0.00 N ATOM 260 CA SER A 21 0.519 -9.891 3.739 1.00 0.00 C ATOM 261 C SER A 21 0.783 -9.444 5.181 1.00 0.00 C ATOM 262 O SER A 21 -0.066 -9.651 6.048 1.00 0.00 O ATOM 263 CB SER A 21 0.960 -11.352 3.606 1.00 0.00 C ATOM 264 OG SER A 21 0.444 -11.905 2.408 1.00 0.00 O ATOM 0 H SER A 21 1.849 -9.568 2.138 1.00 0.00 H new ATOM 0 HA SER A 21 -0.548 -9.779 3.545 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.048 -11.414 3.606 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.608 -11.926 4.463 1.00 0.00 H new ATOM 0 HG SER A 21 0.731 -12.839 2.328 1.00 0.00 H new ATOM 270 N ALA A 22 1.922 -8.796 5.450 1.00 0.00 N ATOM 271 CA ALA A 22 2.243 -8.262 6.769 1.00 0.00 C ATOM 272 C ALA A 22 1.617 -6.878 7.012 1.00 0.00 C ATOM 273 O ALA A 22 1.162 -6.610 8.122 1.00 0.00 O ATOM 274 CB ALA A 22 3.768 -8.255 6.924 1.00 0.00 C ATOM 0 H ALA A 22 2.647 -8.629 4.752 1.00 0.00 H new ATOM 0 HA ALA A 22 1.806 -8.902 7.536 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.032 -7.859 7.905 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.148 -9.272 6.829 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.210 -7.629 6.149 1.00 0.00 H new ATOM 280 N VAL A 23 1.519 -6.003 6.000 1.00 0.00 N ATOM 281 CA VAL A 23 0.932 -4.652 6.179 1.00 0.00 C ATOM 282 C VAL A 23 -0.598 -4.678 6.185 1.00 0.00 C ATOM 283 O VAL A 23 -1.215 -3.999 7.010 1.00 0.00 O ATOM 284 CB VAL A 23 1.550 -3.615 5.217 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.537 -4.058 3.763 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.913 -2.228 5.323 1.00 0.00 C ATOM 0 H VAL A 23 1.835 -6.199 5.050 1.00 0.00 H new ATOM 0 HA VAL A 23 1.207 -4.308 7.176 1.00 0.00 H new ATOM 0 HB VAL A 23 2.586 -3.544 5.548 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.986 -3.282 3.142 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.107 -4.981 3.659 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.509 -4.228 3.444 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.396 -1.551 4.619 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.149 -2.297 5.089 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.038 -1.847 6.337 1.00 0.00 H new ATOM 296 N ARG A 24 -1.230 -5.534 5.368 1.00 0.00 N ATOM 297 CA ARG A 24 -2.692 -5.784 5.371 1.00 0.00 C ATOM 298 C ARG A 24 -3.200 -6.314 6.723 1.00 0.00 C ATOM 299 O ARG A 24 -4.351 -6.073 7.088 1.00 0.00 O ATOM 300 CB ARG A 24 -3.008 -6.785 4.240 1.00 0.00 C ATOM 301 CG ARG A 24 -4.492 -6.934 3.864 1.00 0.00 C ATOM 302 CD ARG A 24 -5.105 -5.666 3.244 1.00 0.00 C ATOM 303 NE ARG A 24 -6.405 -5.968 2.608 1.00 0.00 N ATOM 304 CZ ARG A 24 -6.904 -5.436 1.505 1.00 0.00 C ATOM 305 NH1 ARG A 24 -6.358 -4.418 0.914 1.00 0.00 N ATOM 306 NH2 ARG A 24 -7.981 -5.927 0.967 1.00 0.00 N ATOM 0 H ARG A 24 -0.734 -6.087 4.669 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.209 -4.839 5.206 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.457 -6.482 3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.628 -7.764 4.532 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.598 -7.759 3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.058 -7.201 4.756 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.240 -4.907 4.015 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.421 -5.250 2.504 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.984 -6.667 3.074 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.512 -3.998 1.299 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.775 -4.038 0.064 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.446 -6.727 1.396 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.361 -5.512 0.116 1.00 0.00 H new ATOM 320 N ASP A 25 -2.339 -7.018 7.462 1.00 0.00 N ATOM 321 CA ASP A 25 -2.619 -7.662 8.753 1.00 0.00 C ATOM 322 C ASP A 25 -2.070 -6.864 9.968 1.00 0.00 C ATOM 323 O ASP A 25 -1.953 -7.390 11.074 1.00 0.00 O ATOM 324 CB ASP A 25 -2.080 -9.102 8.690 1.00 0.00 C ATOM 325 CG ASP A 25 -2.594 -10.034 9.797 1.00 0.00 C ATOM 326 OD1 ASP A 25 -3.739 -9.863 10.286 1.00 0.00 O ATOM 327 OD2 ASP A 25 -1.861 -10.998 10.134 1.00 0.00 O ATOM 0 H ASP A 25 -1.375 -7.163 7.162 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.696 -7.681 8.919 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.343 -9.531 7.723 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.992 -9.069 8.739 1.00 0.00 H new ATOM 332 N ASN A 26 -1.722 -5.581 9.769 1.00 0.00 N ATOM 333 CA ASN A 26 -1.223 -4.644 10.786 1.00 0.00 C ATOM 334 C ASN A 26 0.097 -5.080 11.480 1.00 0.00 C ATOM 335 O ASN A 26 0.428 -4.592 12.564 1.00 0.00 O ATOM 336 CB ASN A 26 -2.379 -4.281 11.750 1.00 0.00 C ATOM 337 CG ASN A 26 -2.097 -3.046 12.590 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.838 -1.970 12.069 1.00 0.00 O ATOM 339 ND2 ASN A 26 -2.140 -3.138 13.902 1.00 0.00 N ATOM 0 H ASN A 26 -1.785 -5.149 8.847 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.907 -3.731 10.282 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.288 -4.118 11.171 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.570 -5.126 12.412 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.958 -2.316 14.477 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.355 -4.032 14.344 1.00 0.00 H new ATOM 346 N ARG A 27 0.874 -5.974 10.853 1.00 0.00 N ATOM 347 CA ARG A 27 2.194 -6.437 11.321 1.00 0.00 C ATOM 348 C ARG A 27 3.366 -5.611 10.766 1.00 0.00 C ATOM 349 O ARG A 27 4.456 -5.653 11.342 1.00 0.00 O ATOM 350 CB ARG A 27 2.354 -7.942 11.041 1.00 0.00 C ATOM 351 CG ARG A 27 1.524 -8.741 12.052 1.00 0.00 C ATOM 352 CD ARG A 27 1.697 -10.251 11.898 1.00 0.00 C ATOM 353 NE ARG A 27 0.931 -10.788 10.755 1.00 0.00 N ATOM 354 CZ ARG A 27 1.374 -11.264 9.609 1.00 0.00 C ATOM 355 NH1 ARG A 27 2.636 -11.301 9.290 1.00 0.00 N ATOM 356 NH2 ARG A 27 0.513 -11.719 8.753 1.00 0.00 N ATOM 0 H ARG A 27 0.594 -6.412 9.975 1.00 0.00 H new ATOM 0 HA ARG A 27 2.230 -6.278 12.399 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.029 -8.171 10.026 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.404 -8.226 11.111 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.810 -8.448 13.062 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.471 -8.486 11.933 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.754 -10.482 11.765 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.375 -10.747 12.814 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.083 -10.791 10.869 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.337 -10.950 9.942 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.923 -11.681 8.388 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.483 -11.703 8.974 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.831 -12.093 7.859 1.00 0.00 H new ATOM 370 N LEU A 28 3.156 -4.846 9.688 1.00 0.00 N ATOM 371 CA LEU A 28 4.148 -3.959 9.065 1.00 0.00 C ATOM 372 C LEU A 28 3.516 -2.565 8.838 1.00 0.00 C ATOM 373 O LEU A 28 2.350 -2.470 8.457 1.00 0.00 O ATOM 374 CB LEU A 28 4.633 -4.663 7.781 1.00 0.00 C ATOM 375 CG LEU A 28 6.039 -4.352 7.237 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.260 -2.878 6.973 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.157 -4.804 8.181 1.00 0.00 C ATOM 0 H LEU A 28 2.257 -4.826 9.207 1.00 0.00 H new ATOM 0 HA LEU A 28 5.020 -3.779 9.694 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.580 -5.737 7.956 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.918 -4.433 6.991 1.00 0.00 H new ATOM 0 HG LEU A 28 6.083 -4.912 6.303 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.269 -2.724 6.591 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.536 -2.528 6.237 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.134 -2.319 7.900 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.124 -4.558 7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.052 -4.295 9.139 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.091 -5.881 8.333 1.00 0.00 H new ATOM 389 N SER A 29 4.256 -1.480 9.095 1.00 0.00 N ATOM 390 CA SER A 29 3.773 -0.090 8.968 1.00 0.00 C ATOM 391 C SER A 29 3.865 0.442 7.527 1.00 0.00 C ATOM 392 O SER A 29 4.684 -0.025 6.738 1.00 0.00 O ATOM 393 CB SER A 29 4.556 0.837 9.917 1.00 0.00 C ATOM 394 OG SER A 29 4.566 0.332 11.244 1.00 0.00 O ATOM 0 H SER A 29 5.226 -1.539 9.403 1.00 0.00 H new ATOM 0 HA SER A 29 2.719 -0.098 9.244 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.580 0.945 9.560 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.109 1.831 9.908 1.00 0.00 H new ATOM 0 HG SER A 29 5.072 0.941 11.822 1.00 0.00 H new ATOM 400 N ILE A 30 3.076 1.474 7.195 1.00 0.00 N ATOM 401 CA ILE A 30 3.064 2.129 5.866 1.00 0.00 C ATOM 402 C ILE A 30 4.479 2.551 5.446 1.00 0.00 C ATOM 403 O ILE A 30 4.944 2.189 4.369 1.00 0.00 O ATOM 404 CB ILE A 30 2.132 3.369 5.906 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.668 3.042 6.265 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.193 4.159 4.584 1.00 0.00 C ATOM 407 CD1 ILE A 30 -0.065 2.184 5.234 1.00 0.00 C ATOM 0 H ILE A 30 2.414 1.889 7.850 1.00 0.00 H new ATOM 0 HA ILE A 30 2.692 1.414 5.132 1.00 0.00 H new ATOM 0 HB ILE A 30 2.516 3.989 6.716 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.650 2.527 7.225 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.122 3.977 6.394 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.529 5.021 4.644 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.214 4.499 4.410 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.879 3.516 3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.086 2.005 5.570 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.084 2.703 4.276 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.452 1.231 5.120 1.00 0.00 H new ATOM 419 N GLU A 31 5.186 3.294 6.299 1.00 0.00 N ATOM 420 CA GLU A 31 6.490 3.869 5.934 1.00 0.00 C ATOM 421 C GLU A 31 7.631 2.850 6.014 1.00 0.00 C ATOM 422 O GLU A 31 8.601 2.937 5.259 1.00 0.00 O ATOM 423 CB GLU A 31 6.775 5.122 6.770 1.00 0.00 C ATOM 424 CG GLU A 31 5.680 6.188 6.570 1.00 0.00 C ATOM 425 CD GLU A 31 6.125 7.574 7.077 1.00 0.00 C ATOM 426 OE1 GLU A 31 6.535 7.712 8.255 1.00 0.00 O ATOM 427 OE2 GLU A 31 6.025 8.551 6.291 1.00 0.00 O ATOM 0 H GLU A 31 4.881 3.514 7.247 1.00 0.00 H new ATOM 0 HA GLU A 31 6.435 4.165 4.886 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.835 4.853 7.824 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.744 5.536 6.491 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.426 6.253 5.512 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.776 5.882 7.096 1.00 0.00 H new ATOM 434 N GLN A 32 7.481 1.820 6.852 1.00 0.00 N ATOM 435 CA GLN A 32 8.373 0.666 6.872 1.00 0.00 C ATOM 436 C GLN A 32 8.202 -0.180 5.597 1.00 0.00 C ATOM 437 O GLN A 32 9.190 -0.624 5.017 1.00 0.00 O ATOM 438 CB GLN A 32 8.110 -0.137 8.159 1.00 0.00 C ATOM 439 CG GLN A 32 8.617 0.547 9.442 1.00 0.00 C ATOM 440 CD GLN A 32 10.135 0.741 9.464 1.00 0.00 C ATOM 441 OE1 GLN A 32 10.662 1.824 9.232 1.00 0.00 O ATOM 442 NE2 GLN A 32 10.904 -0.293 9.742 1.00 0.00 N ATOM 0 H GLN A 32 6.730 1.767 7.540 1.00 0.00 H new ATOM 0 HA GLN A 32 9.413 0.992 6.879 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.038 -0.312 8.253 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.586 -1.114 8.069 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.132 1.518 9.544 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.321 -0.050 10.305 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.485 -1.202 9.938 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.918 -0.184 9.761 1.00 0.00 H new ATOM 451 N ALA A 33 6.982 -0.334 5.081 1.00 0.00 N ATOM 452 CA ALA A 33 6.751 -1.031 3.819 1.00 0.00 C ATOM 453 C ALA A 33 7.337 -0.273 2.611 1.00 0.00 C ATOM 454 O ALA A 33 7.856 -0.905 1.694 1.00 0.00 O ATOM 455 CB ALA A 33 5.249 -1.307 3.671 1.00 0.00 C ATOM 0 H ALA A 33 6.133 0.019 5.523 1.00 0.00 H new ATOM 0 HA ALA A 33 7.282 -1.983 3.838 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.066 -1.828 2.731 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.909 -1.926 4.501 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.703 -0.363 3.676 1.00 0.00 H new ATOM 461 N VAL A 34 7.371 1.064 2.640 1.00 0.00 N ATOM 462 CA VAL A 34 8.041 1.874 1.606 1.00 0.00 C ATOM 463 C VAL A 34 9.566 1.739 1.717 1.00 0.00 C ATOM 464 O VAL A 34 10.240 1.619 0.693 1.00 0.00 O ATOM 465 CB VAL A 34 7.578 3.346 1.676 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.315 4.235 0.671 1.00 0.00 C ATOM 467 CG2 VAL A 34 6.079 3.482 1.385 1.00 0.00 C ATOM 0 H VAL A 34 6.937 1.618 3.378 1.00 0.00 H new ATOM 0 HA VAL A 34 7.754 1.496 0.625 1.00 0.00 H new ATOM 0 HB VAL A 34 7.802 3.669 2.693 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.954 5.260 0.759 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.385 4.208 0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.131 3.871 -0.340 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.791 4.532 1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.866 3.102 0.386 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.512 2.909 2.119 1.00 0.00 H new ATOM 477 N THR A 35 10.129 1.683 2.934 1.00 0.00 N ATOM 478 CA THR A 35 11.589 1.566 3.118 1.00 0.00 C ATOM 479 C THR A 35 12.136 0.156 2.843 1.00 0.00 C ATOM 480 O THR A 35 13.316 0.003 2.518 1.00 0.00 O ATOM 481 CB THR A 35 12.048 2.118 4.487 1.00 0.00 C ATOM 482 OG1 THR A 35 13.304 2.756 4.353 1.00 0.00 O ATOM 483 CG2 THR A 35 12.182 1.104 5.621 1.00 0.00 C ATOM 0 H THR A 35 9.599 1.717 3.805 1.00 0.00 H new ATOM 0 HA THR A 35 12.032 2.200 2.350 1.00 0.00 H new ATOM 0 HB THR A 35 11.242 2.795 4.769 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.588 3.105 5.224 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.510 1.613 6.527 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.217 0.629 5.800 1.00 0.00 H new ATOM 0 HG23 THR A 35 12.914 0.345 5.346 1.00 0.00 H new ATOM 491 N LEU A 36 11.293 -0.883 2.934 1.00 0.00 N ATOM 492 CA LEU A 36 11.637 -2.271 2.573 1.00 0.00 C ATOM 493 C LEU A 36 11.354 -2.602 1.093 1.00 0.00 C ATOM 494 O LEU A 36 11.997 -3.495 0.528 1.00 0.00 O ATOM 495 CB LEU A 36 10.904 -3.243 3.516 1.00 0.00 C ATOM 496 CG LEU A 36 11.305 -3.149 5.007 1.00 0.00 C ATOM 497 CD1 LEU A 36 10.496 -4.173 5.805 1.00 0.00 C ATOM 498 CD2 LEU A 36 12.797 -3.382 5.252 1.00 0.00 C ATOM 0 H LEU A 36 10.334 -0.783 3.267 1.00 0.00 H new ATOM 0 HA LEU A 36 12.714 -2.386 2.696 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.832 -3.064 3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.084 -4.262 3.172 1.00 0.00 H new ATOM 0 HG LEU A 36 11.089 -2.131 5.332 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.772 -4.114 6.858 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.432 -3.961 5.696 1.00 0.00 H new ATOM 0 HD13 LEU A 36 10.706 -5.175 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.008 -3.301 6.318 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.072 -4.377 4.902 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.376 -2.634 4.710 1.00 0.00 H new ATOM 686 N ASP A 51 2.664 7.248 -5.796 1.00 0.00 N ATOM 687 CA ASP A 51 3.880 6.859 -5.074 1.00 0.00 C ATOM 688 C ASP A 51 3.558 5.744 -4.053 1.00 0.00 C ATOM 689 O ASP A 51 2.409 5.596 -3.621 1.00 0.00 O ATOM 690 CB ASP A 51 4.475 8.101 -4.392 1.00 0.00 C ATOM 691 CG ASP A 51 5.853 7.860 -3.751 1.00 0.00 C ATOM 692 OD1 ASP A 51 6.575 6.915 -4.151 1.00 0.00 O ATOM 693 OD2 ASP A 51 6.233 8.630 -2.837 1.00 0.00 O ATOM 0 HA ASP A 51 4.618 6.459 -5.769 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.562 8.901 -5.128 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.784 8.448 -3.624 1.00 0.00 H new ATOM 698 N ALA A 52 4.553 4.958 -3.631 1.00 0.00 N ATOM 699 CA ALA A 52 4.365 3.816 -2.730 1.00 0.00 C ATOM 700 C ALA A 52 3.670 4.193 -1.406 1.00 0.00 C ATOM 701 O ALA A 52 2.817 3.450 -0.925 1.00 0.00 O ATOM 702 CB ALA A 52 5.734 3.162 -2.495 1.00 0.00 C ATOM 0 H ALA A 52 5.524 5.098 -3.909 1.00 0.00 H new ATOM 0 HA ALA A 52 3.687 3.105 -3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.620 2.309 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.144 2.825 -3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.411 3.888 -2.044 1.00 0.00 H new ATOM 708 N LYS A 53 3.964 5.383 -0.864 1.00 0.00 N ATOM 709 CA LYS A 53 3.319 5.951 0.336 1.00 0.00 C ATOM 710 C LYS A 53 1.794 6.060 0.196 1.00 0.00 C ATOM 711 O LYS A 53 1.065 5.687 1.112 1.00 0.00 O ATOM 712 CB LYS A 53 3.962 7.326 0.606 1.00 0.00 C ATOM 713 CG LYS A 53 3.430 8.086 1.834 1.00 0.00 C ATOM 714 CD LYS A 53 3.664 7.332 3.152 1.00 0.00 C ATOM 715 CE LYS A 53 3.054 8.059 4.358 1.00 0.00 C ATOM 716 NZ LYS A 53 3.812 9.276 4.742 1.00 0.00 N ATOM 0 H LYS A 53 4.677 5.997 -1.257 1.00 0.00 H new ATOM 0 HA LYS A 53 3.480 5.281 1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.036 7.186 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.819 7.952 -0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.913 9.061 1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.362 8.266 1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 53 3.234 6.333 3.077 1.00 0.00 H new ATOM 0 HD3 LYS A 53 4.735 7.207 3.310 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.025 8.335 4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.018 7.377 5.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 3.193 9.915 5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.627 9.006 5.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.147 9.761 3.885 1.00 0.00 H new ATOM 730 N GLU A 54 1.310 6.531 -0.949 1.00 0.00 N ATOM 731 CA GLU A 54 -0.122 6.641 -1.259 1.00 0.00 C ATOM 732 C GLU A 54 -0.743 5.256 -1.480 1.00 0.00 C ATOM 733 O GLU A 54 -1.828 4.971 -0.968 1.00 0.00 O ATOM 734 CB GLU A 54 -0.288 7.532 -2.507 1.00 0.00 C ATOM 735 CG GLU A 54 -1.739 7.756 -2.967 1.00 0.00 C ATOM 736 CD GLU A 54 -2.631 8.516 -1.964 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.128 9.203 -1.043 1.00 0.00 O ATOM 738 OE2 GLU A 54 -3.875 8.449 -2.132 1.00 0.00 O ATOM 0 H GLU A 54 1.910 6.855 -1.707 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.646 7.095 -0.418 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.165 8.502 -2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.271 7.085 -3.329 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.725 8.307 -3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.193 6.786 -3.172 1.00 0.00 H new ATOM 745 N ILE A 55 -0.033 4.369 -2.189 1.00 0.00 N ATOM 746 CA ILE A 55 -0.505 3.022 -2.538 1.00 0.00 C ATOM 747 C ILE A 55 -0.697 2.155 -1.286 1.00 0.00 C ATOM 748 O ILE A 55 -1.758 1.556 -1.110 1.00 0.00 O ATOM 749 CB ILE A 55 0.473 2.377 -3.538 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.465 3.130 -4.886 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.110 0.900 -3.754 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.745 2.899 -5.700 1.00 0.00 C ATOM 0 H ILE A 55 0.902 4.571 -2.543 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.483 3.101 -3.013 1.00 0.00 H new ATOM 0 HB ILE A 55 1.478 2.440 -3.120 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.396 2.809 -5.472 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.345 4.197 -4.701 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.808 0.454 -4.463 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.168 0.368 -2.804 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.904 0.828 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.685 3.452 -6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.607 3.245 -5.129 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.854 1.835 -5.912 1.00 0.00 H new ATOM 764 N LEU A 56 0.284 2.126 -0.376 1.00 0.00 N ATOM 765 CA LEU A 56 0.179 1.377 0.884 1.00 0.00 C ATOM 766 C LEU A 56 -0.947 1.920 1.770 1.00 0.00 C ATOM 767 O LEU A 56 -1.630 1.134 2.419 1.00 0.00 O ATOM 768 CB LEU A 56 1.510 1.414 1.671 1.00 0.00 C ATOM 769 CG LEU A 56 2.521 0.281 1.426 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.889 -1.107 1.400 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.300 0.486 0.141 1.00 0.00 C ATOM 0 H LEU A 56 1.170 2.619 -0.491 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.050 0.345 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.005 2.359 1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.270 1.424 2.734 1.00 0.00 H new ATOM 0 HG LEU A 56 3.197 0.327 2.280 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.662 -1.855 1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.405 -1.304 2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.148 -1.155 0.602 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.003 -0.336 0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.610 0.515 -0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.848 1.427 0.194 1.00 0.00 H new ATOM 783 N THR A 57 -1.176 3.234 1.781 1.00 0.00 N ATOM 784 CA THR A 57 -2.262 3.852 2.555 1.00 0.00 C ATOM 785 C THR A 57 -3.634 3.356 2.086 1.00 0.00 C ATOM 786 O THR A 57 -4.451 2.947 2.913 1.00 0.00 O ATOM 787 CB THR A 57 -2.174 5.388 2.506 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.956 5.823 3.085 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.287 6.056 3.320 1.00 0.00 C ATOM 0 H THR A 57 -0.615 3.903 1.254 1.00 0.00 H new ATOM 0 HA THR A 57 -2.143 3.547 3.595 1.00 0.00 H new ATOM 0 HB THR A 57 -2.256 5.664 1.455 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.239 5.766 2.420 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.184 7.139 3.256 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.257 5.759 2.922 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.212 5.745 4.362 1.00 0.00 H new ATOM 797 N ARG A 58 -3.869 3.286 0.769 1.00 0.00 N ATOM 798 CA ARG A 58 -5.109 2.732 0.192 1.00 0.00 C ATOM 799 C ARG A 58 -5.235 1.223 0.416 1.00 0.00 C ATOM 800 O ARG A 58 -6.328 0.736 0.708 1.00 0.00 O ATOM 801 CB ARG A 58 -5.202 3.075 -1.309 1.00 0.00 C ATOM 802 CG ARG A 58 -5.293 4.584 -1.577 1.00 0.00 C ATOM 803 CD ARG A 58 -5.405 4.865 -3.075 1.00 0.00 C ATOM 804 NE ARG A 58 -5.324 6.314 -3.323 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.869 7.020 -4.290 1.00 0.00 C ATOM 806 NH1 ARG A 58 -6.615 6.507 -5.227 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.650 8.301 -4.313 1.00 0.00 N ATOM 0 H ARG A 58 -3.204 3.612 0.068 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.945 3.197 0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.329 2.673 -1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.077 2.583 -1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.158 4.998 -1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.412 5.083 -1.174 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.607 4.351 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.348 4.474 -3.457 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.768 6.844 -2.652 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.804 5.505 -5.237 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.010 7.108 -5.951 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.069 8.732 -3.594 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.059 8.875 -5.050 1.00 0.00 H new ATOM 821 N PHE A 59 -4.130 0.483 0.328 1.00 0.00 N ATOM 822 CA PHE A 59 -4.105 -0.966 0.540 1.00 0.00 C ATOM 823 C PHE A 59 -4.337 -1.374 2.000 1.00 0.00 C ATOM 824 O PHE A 59 -5.061 -2.340 2.256 1.00 0.00 O ATOM 825 CB PHE A 59 -2.775 -1.520 0.004 1.00 0.00 C ATOM 826 CG PHE A 59 -2.658 -3.023 0.133 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.475 -3.862 -0.649 1.00 0.00 C ATOM 828 CD2 PHE A 59 -1.764 -3.584 1.065 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.415 -5.261 -0.481 1.00 0.00 C ATOM 830 CE2 PHE A 59 -1.691 -4.978 1.211 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.518 -5.816 0.446 1.00 0.00 C ATOM 0 H PHE A 59 -3.216 0.876 0.105 1.00 0.00 H new ATOM 0 HA PHE A 59 -4.940 -1.401 -0.009 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.670 -1.243 -1.045 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.951 -1.051 0.541 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.148 -3.434 -1.378 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.136 -2.943 1.666 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.058 -5.904 -1.064 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.995 -5.408 1.916 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.464 -6.887 0.571 1.00 0.00 H new ATOM 841 N LYS A 60 -3.777 -0.636 2.967 1.00 0.00 N ATOM 842 CA LYS A 60 -3.966 -0.904 4.402 1.00 0.00 C ATOM 843 C LYS A 60 -5.363 -0.514 4.899 1.00 0.00 C ATOM 844 O LYS A 60 -5.938 -1.205 5.742 1.00 0.00 O ATOM 845 CB LYS A 60 -2.856 -0.207 5.202 1.00 0.00 C ATOM 846 CG LYS A 60 -2.782 -0.733 6.644 1.00 0.00 C ATOM 847 CD LYS A 60 -1.586 -0.143 7.398 1.00 0.00 C ATOM 848 CE LYS A 60 -1.356 -0.825 8.748 1.00 0.00 C ATOM 849 NZ LYS A 60 -2.402 -0.460 9.739 1.00 0.00 N ATOM 0 H LYS A 60 -3.178 0.167 2.777 1.00 0.00 H new ATOM 0 HA LYS A 60 -3.894 -1.980 4.559 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -1.897 -0.363 4.707 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.036 0.868 5.215 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -3.703 -0.484 7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.705 -1.820 6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.689 -0.242 6.786 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -1.749 0.923 7.555 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.347 -1.906 8.611 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.376 -0.544 9.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.239 -0.982 10.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.361 0.562 9.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.339 -0.705 9.360 1.00 0.00 H new ATOM 863 N ASP A 61 -5.939 0.546 4.334 1.00 0.00 N ATOM 864 CA ASP A 61 -7.325 0.973 4.581 1.00 0.00 C ATOM 865 C ASP A 61 -8.370 0.025 3.937 1.00 0.00 C ATOM 866 O ASP A 61 -9.561 0.106 4.252 1.00 0.00 O ATOM 867 CB ASP A 61 -7.477 2.413 4.065 1.00 0.00 C ATOM 868 CG ASP A 61 -8.845 3.030 4.410 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.150 3.185 5.619 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.596 3.397 3.474 1.00 0.00 O ATOM 0 H ASP A 61 -5.447 1.150 3.675 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.523 0.932 5.652 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.687 3.032 4.491 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.342 2.423 2.983 1.00 0.00 H new ATOM 875 N GLY A 62 -7.941 -0.885 3.055 1.00 0.00 N ATOM 876 CA GLY A 62 -8.798 -1.841 2.342 1.00 0.00 C ATOM 877 C GLY A 62 -9.508 -1.255 1.110 1.00 0.00 C ATOM 878 O GLY A 62 -10.342 -1.931 0.506 1.00 0.00 O ATOM 0 H GLY A 62 -6.956 -0.980 2.809 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.192 -2.691 2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.550 -2.223 3.033 1.00 0.00 H new ATOM 882 N GLY A 63 -9.178 -0.017 0.715 1.00 0.00 N ATOM 883 CA GLY A 63 -9.687 0.649 -0.499 1.00 0.00 C ATOM 884 C GLY A 63 -9.017 0.188 -1.806 1.00 0.00 C ATOM 885 O GLY A 63 -9.536 0.461 -2.891 1.00 0.00 O ATOM 0 H GLY A 63 -8.531 0.568 1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.760 0.472 -0.573 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.548 1.725 -0.394 1.00 0.00 H new ATOM 889 N LEU A 64 -7.899 -0.544 -1.713 1.00 0.00 N ATOM 890 CA LEU A 64 -7.155 -1.139 -2.830 1.00 0.00 C ATOM 891 C LEU A 64 -7.060 -2.668 -2.675 1.00 0.00 C ATOM 892 O LEU A 64 -6.900 -3.174 -1.562 1.00 0.00 O ATOM 893 CB LEU A 64 -5.765 -0.471 -2.895 1.00 0.00 C ATOM 894 CG LEU A 64 -5.037 -0.551 -4.247 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.735 0.304 -5.304 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.619 -0.004 -4.101 1.00 0.00 C ATOM 0 H LEU A 64 -7.468 -0.747 -0.811 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.677 -0.961 -3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.877 0.580 -2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.130 -0.927 -2.136 1.00 0.00 H new ATOM 0 HG LEU A 64 -5.035 -1.597 -4.553 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -5.196 0.226 -6.248 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.758 -0.048 -5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.749 1.344 -4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.106 -0.062 -5.061 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.662 1.035 -3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.076 -0.594 -3.363 1.00 0.00 H new ATOM 908 N ASP A 65 -7.133 -3.403 -3.782 1.00 0.00 N ATOM 909 CA ASP A 65 -6.924 -4.859 -3.826 1.00 0.00 C ATOM 910 C ASP A 65 -5.447 -5.223 -4.027 1.00 0.00 C ATOM 911 O ASP A 65 -4.667 -4.419 -4.548 1.00 0.00 O ATOM 912 CB ASP A 65 -7.811 -5.505 -4.900 1.00 0.00 C ATOM 913 CG ASP A 65 -9.287 -5.089 -4.800 1.00 0.00 C ATOM 914 OD1 ASP A 65 -10.004 -5.620 -3.917 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.748 -4.251 -5.614 1.00 0.00 O ATOM 0 H ASP A 65 -7.343 -3.001 -4.695 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.218 -5.260 -2.856 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.431 -5.236 -5.885 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.740 -6.589 -4.816 1.00 0.00 H new ATOM 920 N ARG A 66 -5.041 -6.445 -3.642 1.00 0.00 N ATOM 921 CA ARG A 66 -3.639 -6.902 -3.745 1.00 0.00 C ATOM 922 C ARG A 66 -3.105 -6.870 -5.182 1.00 0.00 C ATOM 923 O ARG A 66 -1.975 -6.443 -5.397 1.00 0.00 O ATOM 924 CB ARG A 66 -3.532 -8.310 -3.131 1.00 0.00 C ATOM 925 CG ARG A 66 -2.084 -8.822 -3.085 1.00 0.00 C ATOM 926 CD ARG A 66 -1.977 -10.230 -2.488 1.00 0.00 C ATOM 927 NE ARG A 66 -2.264 -10.243 -1.038 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.458 -10.629 -0.067 1.00 0.00 C ATOM 929 NH1 ARG A 66 -0.263 -11.097 -0.269 1.00 0.00 N ATOM 930 NH2 ARG A 66 -1.828 -10.565 1.175 1.00 0.00 N ATOM 0 H ARG A 66 -5.672 -7.145 -3.251 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.009 -6.208 -3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -3.941 -8.295 -2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.141 -9.003 -3.711 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.672 -8.827 -4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.478 -8.134 -2.496 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -2.673 -10.894 -3.001 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -0.975 -10.622 -2.662 1.00 0.00 H new ATOM 0 HE ARG A 66 -3.189 -9.917 -0.756 1.00 0.00 H new ATOM 0 HH11 ARG A 66 0.098 -11.182 -1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 66 0.315 -11.380 0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -2.755 -10.212 1.414 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.192 -10.868 1.913 1.00 0.00 H new ATOM 944 N ALA A 67 -3.921 -7.253 -6.165 1.00 0.00 N ATOM 945 CA ALA A 67 -3.549 -7.230 -7.583 1.00 0.00 C ATOM 946 C ALA A 67 -3.254 -5.801 -8.093 1.00 0.00 C ATOM 947 O ALA A 67 -2.289 -5.583 -8.831 1.00 0.00 O ATOM 948 CB ALA A 67 -4.684 -7.884 -8.379 1.00 0.00 C ATOM 0 H ALA A 67 -4.869 -7.592 -5.999 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.622 -7.787 -7.719 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.433 -7.881 -9.440 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.820 -8.912 -8.042 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.607 -7.326 -8.222 1.00 0.00 H new ATOM 954 N ALA A 68 -4.047 -4.817 -7.653 1.00 0.00 N ATOM 955 CA ALA A 68 -3.817 -3.402 -7.951 1.00 0.00 C ATOM 956 C ALA A 68 -2.623 -2.830 -7.173 1.00 0.00 C ATOM 957 O ALA A 68 -1.816 -2.102 -7.751 1.00 0.00 O ATOM 958 CB ALA A 68 -5.114 -2.625 -7.689 1.00 0.00 C ATOM 0 H ALA A 68 -4.872 -4.983 -7.076 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.549 -3.298 -9.002 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.956 -1.569 -7.907 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.906 -3.013 -8.329 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.402 -2.740 -6.644 1.00 0.00 H new ATOM 964 N ALA A 69 -2.428 -3.208 -5.905 1.00 0.00 N ATOM 965 CA ALA A 69 -1.270 -2.782 -5.112 1.00 0.00 C ATOM 966 C ALA A 69 0.049 -3.284 -5.724 1.00 0.00 C ATOM 967 O ALA A 69 0.969 -2.495 -5.942 1.00 0.00 O ATOM 968 CB ALA A 69 -1.447 -3.243 -3.659 1.00 0.00 C ATOM 0 H ALA A 69 -3.070 -3.819 -5.399 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.214 -1.693 -5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.587 -2.927 -3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.353 -2.801 -3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.527 -4.330 -3.629 1.00 0.00 H new ATOM 974 N GLN A 70 0.125 -4.566 -6.097 1.00 0.00 N ATOM 975 CA GLN A 70 1.287 -5.144 -6.785 1.00 0.00 C ATOM 976 C GLN A 70 1.584 -4.442 -8.119 1.00 0.00 C ATOM 977 O GLN A 70 2.739 -4.109 -8.390 1.00 0.00 O ATOM 978 CB GLN A 70 1.064 -6.645 -7.023 1.00 0.00 C ATOM 979 CG GLN A 70 1.175 -7.462 -5.726 1.00 0.00 C ATOM 980 CD GLN A 70 0.859 -8.951 -5.901 1.00 0.00 C ATOM 981 OE1 GLN A 70 0.292 -9.409 -6.884 1.00 0.00 O ATOM 982 NE2 GLN A 70 1.210 -9.764 -4.926 1.00 0.00 N ATOM 0 H GLN A 70 -0.624 -5.238 -5.929 1.00 0.00 H new ATOM 0 HA GLN A 70 2.152 -4.996 -6.139 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.079 -6.799 -7.464 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.796 -7.009 -7.744 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.185 -7.359 -5.329 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.496 -7.041 -4.984 1.00 0.00 H new ATOM 0 HE21 GLN A 70 1.683 -9.396 -4.101 1.00 0.00 H new ATOM 0 HE22 GLN A 70 1.009 -10.761 -4.996 1.00 0.00 H new ATOM 991 N ALA A 71 0.551 -4.149 -8.918 1.00 0.00 N ATOM 992 CA ALA A 71 0.689 -3.423 -10.183 1.00 0.00 C ATOM 993 C ALA A 71 1.256 -2.006 -9.979 1.00 0.00 C ATOM 994 O ALA A 71 2.297 -1.670 -10.543 1.00 0.00 O ATOM 995 CB ALA A 71 -0.682 -3.378 -10.875 1.00 0.00 C ATOM 0 H ALA A 71 -0.411 -4.412 -8.702 1.00 0.00 H new ATOM 0 HA ALA A 71 1.405 -3.949 -10.815 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.596 -2.840 -11.819 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -1.026 -4.394 -11.067 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.398 -2.868 -10.231 1.00 0.00 H new ATOM 1001 N LEU A 72 0.618 -1.203 -9.121 1.00 0.00 N ATOM 1002 CA LEU A 72 0.967 0.194 -8.870 1.00 0.00 C ATOM 1003 C LEU A 72 2.348 0.344 -8.211 1.00 0.00 C ATOM 1004 O LEU A 72 3.095 1.252 -8.586 1.00 0.00 O ATOM 1005 CB LEU A 72 -0.165 0.820 -8.029 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.403 1.322 -8.802 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.794 0.561 -10.068 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.630 1.334 -7.896 1.00 0.00 C ATOM 0 H LEU A 72 -0.178 -1.519 -8.567 1.00 0.00 H new ATOM 0 HA LEU A 72 1.055 0.728 -9.816 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.496 0.081 -7.299 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.250 1.658 -7.469 1.00 0.00 H new ATOM 0 HG LEU A 72 -1.089 2.314 -9.126 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.679 1.020 -10.510 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.972 0.597 -10.783 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -2.011 -0.477 -9.816 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.493 1.691 -8.458 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.825 0.325 -7.534 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.450 1.995 -7.048 1.00 0.00 H new ATOM 1020 N LEU A 73 2.741 -0.564 -7.307 1.00 0.00 N ATOM 1021 CA LEU A 73 4.095 -0.583 -6.732 1.00 0.00 C ATOM 1022 C LEU A 73 5.178 -0.993 -7.745 1.00 0.00 C ATOM 1023 O LEU A 73 6.295 -0.471 -7.704 1.00 0.00 O ATOM 1024 CB LEU A 73 4.132 -1.524 -5.515 1.00 0.00 C ATOM 1025 CG LEU A 73 3.340 -1.028 -4.287 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.431 -2.048 -3.154 1.00 0.00 C ATOM 1027 CD2 LEU A 73 3.823 0.322 -3.765 1.00 0.00 C ATOM 0 H LEU A 73 2.133 -1.303 -6.954 1.00 0.00 H new ATOM 0 HA LEU A 73 4.322 0.438 -6.427 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.740 -2.496 -5.814 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.171 -1.675 -5.222 1.00 0.00 H new ATOM 0 HG LEU A 73 2.310 -0.907 -4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.868 -1.687 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 73 3.015 -2.999 -3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.475 -2.187 -2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.225 0.613 -2.902 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.870 0.245 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.720 1.073 -4.548 1.00 0.00 H new ATOM 1039 N ALA A 74 4.846 -1.868 -8.697 1.00 0.00 N ATOM 1040 CA ALA A 74 5.709 -2.226 -9.828 1.00 0.00 C ATOM 1041 C ALA A 74 5.724 -1.188 -10.977 1.00 0.00 C ATOM 1042 O ALA A 74 6.461 -1.364 -11.953 1.00 0.00 O ATOM 1043 CB ALA A 74 5.315 -3.628 -10.310 1.00 0.00 C ATOM 0 H ALA A 74 3.952 -2.358 -8.704 1.00 0.00 H new ATOM 0 HA ALA A 74 6.741 -2.227 -9.476 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.946 -3.914 -11.152 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.448 -4.343 -9.498 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.271 -3.625 -10.623 1.00 0.00 H new ATOM 1049 N GLY A 75 4.927 -0.109 -10.884 1.00 0.00 N ATOM 1050 CA GLY A 75 4.809 0.935 -11.909 1.00 0.00 C ATOM 1051 C GLY A 75 3.968 0.548 -13.139 1.00 0.00 C ATOM 1052 O GLY A 75 4.109 1.160 -14.201 1.00 0.00 O ATOM 0 H GLY A 75 4.334 0.062 -10.072 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.371 1.823 -11.453 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.809 1.209 -12.244 1.00 0.00 H new