USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 458 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 28 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -174:sc= 0.223 (180deg=0.208) USER MOD Set 2.1: A 29 SER OG : rot -30:sc= -7.02! USER MOD Set 2.2: A 70 ASN : amide:sc= -12.3! C(o=-19!,f=-26!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.183) USER MOD Single : A 23 SER OG : rot 85:sc= 0.821 USER MOD Single : A 24 GLN : amide:sc= -5.74 K(o=-5.7,f=-13!) USER MOD Single : A 33 ASN : amide:sc= -0.1 X(o=-0.1,f=0) USER MOD Single : A 37 SER OG : rot -102:sc= -0.756 USER MOD Single : A 40 LYS NZ :NH3+ 167:sc= -0.006 (180deg=-0.247) USER MOD Single : A 42 GLN : amide:sc= -4.45 K(o=-4.5,f=-8.6!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -5.69 K(o=-5.7,f=-10!) USER MOD Single : A 53 LYS NZ :NH3+ -135:sc= 0.0322 (180deg=0) USER MOD Single : A 55 TYR OH : rot 32:sc= 0.592 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS :FLIP no HE2:sc= -2.7 F(o=-3.4,f=-2.7) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.891 K(o=-0.89,f=-1.6!) USER MOD Single : A 66 ASN :FLIP amide:sc= -0.778 F(o=-3.3,f=-0.78) USER MOD Single : A 68 LYS NZ :NH3+ -136:sc= -0.928 (180deg=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 200 N GLY A 13 10.581 10.114 -2.584 1.00 0.00 N ATOM 201 CA GLY A 13 10.912 8.823 -3.168 1.00 0.00 C ATOM 202 C GLY A 13 10.179 7.741 -2.429 1.00 0.00 C ATOM 203 O GLY A 13 8.982 7.557 -2.624 1.00 0.00 O ATOM 0 HA2 GLY A 13 10.639 8.808 -4.223 1.00 0.00 H new ATOM 0 HA3 GLY A 13 11.987 8.652 -3.114 1.00 0.00 H new ATOM 207 N LYS A 14 10.888 7.038 -1.553 1.00 0.00 N ATOM 208 CA LYS A 14 10.251 5.998 -0.787 1.00 0.00 C ATOM 209 C LYS A 14 9.042 6.600 -0.094 1.00 0.00 C ATOM 210 O LYS A 14 8.021 5.947 0.078 1.00 0.00 O ATOM 211 CB LYS A 14 11.224 5.419 0.247 1.00 0.00 C ATOM 212 CG LYS A 14 11.560 6.481 1.297 1.00 0.00 C ATOM 213 CD LYS A 14 12.625 5.941 2.254 1.00 0.00 C ATOM 214 CE LYS A 14 12.025 4.834 3.123 1.00 0.00 C ATOM 215 NZ LYS A 14 13.043 4.365 4.104 1.00 0.00 N ATOM 0 H LYS A 14 11.882 7.172 -1.365 1.00 0.00 H new ATOM 0 HA LYS A 14 9.943 5.185 -1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.781 4.547 0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 14 12.135 5.082 -0.247 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.921 7.387 0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.663 6.754 1.853 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.473 5.553 1.689 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.003 6.746 2.884 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.144 5.205 3.647 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.698 4.003 2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.635 3.612 4.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.871 3.995 3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.335 5.160 4.708 1.00 0.00 H new ATOM 229 N ALA A 15 9.169 7.866 0.290 1.00 0.00 N ATOM 230 CA ALA A 15 8.079 8.558 0.950 1.00 0.00 C ATOM 231 C ALA A 15 6.858 8.631 0.030 1.00 0.00 C ATOM 232 O ALA A 15 5.758 8.309 0.441 1.00 0.00 O ATOM 233 CB ALA A 15 8.531 9.969 1.323 1.00 0.00 C ATOM 0 H ALA A 15 10.011 8.426 0.155 1.00 0.00 H new ATOM 0 HA ALA A 15 7.802 8.010 1.851 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.715 10.493 1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.387 9.911 1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.814 10.511 0.421 1.00 0.00 H new ATOM 239 N ALA A 16 7.069 9.021 -1.227 1.00 0.00 N ATOM 240 CA ALA A 16 5.997 9.094 -2.207 1.00 0.00 C ATOM 241 C ALA A 16 5.682 7.705 -2.748 1.00 0.00 C ATOM 242 O ALA A 16 4.690 7.503 -3.453 1.00 0.00 O ATOM 243 CB ALA A 16 6.407 10.011 -3.362 1.00 0.00 C ATOM 0 H ALA A 16 7.983 9.293 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 16 5.108 9.498 -1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.599 10.060 -4.092 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.611 11.011 -2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.304 9.616 -3.840 1.00 0.00 H new ATOM 249 N VAL A 17 6.481 6.733 -2.325 1.00 0.00 N ATOM 250 CA VAL A 17 6.241 5.359 -2.679 1.00 0.00 C ATOM 251 C VAL A 17 5.307 4.795 -1.645 1.00 0.00 C ATOM 252 O VAL A 17 4.416 4.009 -1.937 1.00 0.00 O ATOM 253 CB VAL A 17 7.533 4.562 -2.722 1.00 0.00 C ATOM 254 CG1 VAL A 17 7.188 3.104 -2.976 1.00 0.00 C ATOM 255 CG2 VAL A 17 8.452 5.090 -3.850 1.00 0.00 C ATOM 0 H VAL A 17 7.300 6.882 -1.735 1.00 0.00 H new ATOM 0 HA VAL A 17 5.805 5.299 -3.676 1.00 0.00 H new ATOM 0 HB VAL A 17 8.062 4.664 -1.774 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.104 2.514 -3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.549 2.736 -2.173 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.663 3.015 -3.927 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.374 4.510 -3.869 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.943 4.994 -4.809 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.687 6.139 -3.667 1.00 0.00 H new ATOM 265 N VAL A 18 5.507 5.267 -0.421 1.00 0.00 N ATOM 266 CA VAL A 18 4.667 4.894 0.681 1.00 0.00 C ATOM 267 C VAL A 18 3.285 5.450 0.432 1.00 0.00 C ATOM 268 O VAL A 18 2.287 4.844 0.745 1.00 0.00 O ATOM 269 CB VAL A 18 5.210 5.464 1.987 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.159 5.272 3.084 1.00 0.00 C ATOM 271 CG2 VAL A 18 6.512 4.731 2.379 1.00 0.00 C ATOM 0 H VAL A 18 6.256 5.915 -0.178 1.00 0.00 H new ATOM 0 HA VAL A 18 4.638 3.808 0.764 1.00 0.00 H new ATOM 0 HB VAL A 18 5.427 6.525 1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.536 5.676 4.024 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.243 5.794 2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.949 4.209 3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.895 5.143 3.313 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.306 3.668 2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.255 4.864 1.593 1.00 0.00 H new ATOM 281 N LYS A 19 3.269 6.660 -0.080 1.00 0.00 N ATOM 282 CA LYS A 19 2.025 7.366 -0.337 1.00 0.00 C ATOM 283 C LYS A 19 1.165 6.636 -1.359 1.00 0.00 C ATOM 284 O LYS A 19 -0.048 6.541 -1.183 1.00 0.00 O ATOM 285 CB LYS A 19 2.314 8.798 -0.810 1.00 0.00 C ATOM 286 CG LYS A 19 2.579 9.754 0.386 1.00 0.00 C ATOM 287 CD LYS A 19 3.143 9.007 1.610 1.00 0.00 C ATOM 288 CE LYS A 19 3.893 9.993 2.506 1.00 0.00 C ATOM 289 NZ LYS A 19 2.957 11.059 2.963 1.00 0.00 N ATOM 0 H LYS A 19 4.108 7.183 -0.330 1.00 0.00 H new ATOM 0 HA LYS A 19 1.467 7.404 0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.179 8.795 -1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.469 9.167 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.280 10.530 0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.651 10.254 0.663 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.333 8.536 2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.813 8.210 1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.315 9.472 3.365 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.727 10.435 1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.367 11.554 3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.800 11.737 2.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.050 10.630 3.237 1.00 0.00 H new ATOM 303 N VAL A 20 1.771 6.114 -2.427 1.00 0.00 N ATOM 304 CA VAL A 20 0.968 5.407 -3.414 1.00 0.00 C ATOM 305 C VAL A 20 0.443 4.093 -2.836 1.00 0.00 C ATOM 306 O VAL A 20 -0.689 3.701 -3.114 1.00 0.00 O ATOM 307 CB VAL A 20 1.735 5.158 -4.720 1.00 0.00 C ATOM 308 CG1 VAL A 20 2.848 4.164 -4.491 1.00 0.00 C ATOM 309 CG2 VAL A 20 0.773 4.584 -5.757 1.00 0.00 C ATOM 0 H VAL A 20 2.771 6.165 -2.623 1.00 0.00 H new ATOM 0 HA VAL A 20 0.121 6.048 -3.660 1.00 0.00 H new ATOM 0 HB VAL A 20 2.159 6.100 -5.069 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.384 3.996 -5.425 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.537 4.555 -3.742 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.428 3.222 -4.140 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.308 4.403 -6.689 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.359 3.645 -5.389 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.036 5.293 -5.935 1.00 0.00 H new ATOM 319 N VAL A 21 1.257 3.416 -2.013 1.00 0.00 N ATOM 320 CA VAL A 21 0.802 2.164 -1.408 1.00 0.00 C ATOM 321 C VAL A 21 -0.238 2.448 -0.350 1.00 0.00 C ATOM 322 O VAL A 21 -1.301 1.845 -0.367 1.00 0.00 O ATOM 323 CB VAL A 21 1.952 1.335 -0.829 1.00 0.00 C ATOM 324 CG1 VAL A 21 2.820 2.186 0.074 1.00 0.00 C ATOM 325 CG2 VAL A 21 1.373 0.173 -0.002 1.00 0.00 C ATOM 0 H VAL A 21 2.202 3.704 -1.759 1.00 0.00 H new ATOM 0 HA VAL A 21 0.356 1.564 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 21 2.556 0.955 -1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.632 1.579 0.476 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.236 3.016 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.218 2.576 0.895 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.188 -0.420 0.412 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.765 0.572 0.810 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.755 -0.457 -0.642 1.00 0.00 H new ATOM 335 N GLU A 22 0.035 3.397 0.550 1.00 0.00 N ATOM 336 CA GLU A 22 -0.953 3.730 1.557 1.00 0.00 C ATOM 337 C GLU A 22 -2.177 4.112 0.811 1.00 0.00 C ATOM 338 O GLU A 22 -3.271 3.781 1.217 1.00 0.00 O ATOM 339 CB GLU A 22 -0.491 4.888 2.433 1.00 0.00 C ATOM 340 CG GLU A 22 0.644 4.414 3.321 1.00 0.00 C ATOM 341 CD GLU A 22 1.219 5.586 4.108 1.00 0.00 C ATOM 342 OE1 GLU A 22 0.867 6.712 3.796 1.00 0.00 O ATOM 343 OE2 GLU A 22 2.002 5.341 5.010 1.00 0.00 O ATOM 0 H GLU A 22 0.905 3.928 0.597 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.124 2.886 2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.161 5.721 1.812 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.318 5.253 3.042 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.283 3.647 4.007 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.425 3.956 2.713 1.00 0.00 H new ATOM 350 N SER A 23 -1.986 4.743 -0.347 1.00 0.00 N ATOM 351 CA SER A 23 -3.112 5.051 -1.167 1.00 0.00 C ATOM 352 C SER A 23 -3.610 3.699 -1.691 1.00 0.00 C ATOM 353 O SER A 23 -4.180 2.969 -0.924 1.00 0.00 O ATOM 354 CB SER A 23 -2.726 5.996 -2.309 1.00 0.00 C ATOM 355 OG SER A 23 -2.601 7.319 -1.801 1.00 0.00 O ATOM 0 H SER A 23 -1.081 5.036 -0.714 1.00 0.00 H new ATOM 0 HA SER A 23 -3.890 5.573 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.786 5.676 -2.759 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.482 5.965 -3.094 1.00 0.00 H new ATOM 0 HG SER A 23 -1.699 7.447 -1.439 1.00 0.00 H new ATOM 361 N GLN A 24 -3.426 3.385 -2.995 1.00 0.00 N ATOM 362 CA GLN A 24 -3.883 2.098 -3.591 1.00 0.00 C ATOM 363 C GLN A 24 -4.380 1.066 -2.560 1.00 0.00 C ATOM 364 O GLN A 24 -5.545 0.660 -2.568 1.00 0.00 O ATOM 365 CB GLN A 24 -2.719 1.483 -4.376 1.00 0.00 C ATOM 366 CG GLN A 24 -3.252 0.526 -5.452 1.00 0.00 C ATOM 367 CD GLN A 24 -3.400 -0.891 -4.886 1.00 0.00 C ATOM 368 OE1 GLN A 24 -2.989 -1.157 -3.758 1.00 0.00 O ATOM 369 NE2 GLN A 24 -3.950 -1.825 -5.621 1.00 0.00 N ATOM 0 H GLN A 24 -2.963 4.005 -3.660 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.735 2.335 -4.229 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.128 2.272 -4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.057 0.946 -3.697 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.216 0.881 -5.817 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.573 0.514 -6.305 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.291 -1.603 -6.557 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.038 -2.774 -5.258 1.00 0.00 H new ATOM 378 N ALA A 25 -3.464 0.623 -1.720 1.00 0.00 N ATOM 379 CA ALA A 25 -3.804 -0.400 -0.735 1.00 0.00 C ATOM 380 C ALA A 25 -4.955 0.060 0.135 1.00 0.00 C ATOM 381 O ALA A 25 -5.885 -0.686 0.337 1.00 0.00 O ATOM 382 CB ALA A 25 -2.618 -0.744 0.112 1.00 0.00 C ATOM 0 H ALA A 25 -2.496 0.944 -1.694 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.110 -1.297 -1.274 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.898 -1.508 0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.816 -1.122 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.276 0.147 0.638 1.00 0.00 H new ATOM 388 N GLU A 26 -4.908 1.280 0.638 1.00 0.00 N ATOM 389 CA GLU A 26 -6.012 1.771 1.450 1.00 0.00 C ATOM 390 C GLU A 26 -7.304 1.558 0.728 1.00 0.00 C ATOM 391 O GLU A 26 -8.314 1.214 1.341 1.00 0.00 O ATOM 392 CB GLU A 26 -5.892 3.260 1.739 1.00 0.00 C ATOM 393 CG GLU A 26 -7.284 3.811 2.081 1.00 0.00 C ATOM 394 CD GLU A 26 -7.163 5.215 2.667 1.00 0.00 C ATOM 395 OE1 GLU A 26 -6.271 5.935 2.247 1.00 0.00 O ATOM 396 OE2 GLU A 26 -7.963 5.549 3.523 1.00 0.00 O ATOM 0 H GLU A 26 -4.139 1.937 0.505 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.982 1.220 2.390 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.205 3.429 2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.482 3.781 0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -7.904 3.835 1.185 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.779 3.152 2.794 1.00 0.00 H new ATOM 403 N LEU A 27 -7.306 1.783 -0.576 1.00 0.00 N ATOM 404 CA LEU A 27 -8.534 1.609 -1.288 1.00 0.00 C ATOM 405 C LEU A 27 -8.858 0.196 -1.454 1.00 0.00 C ATOM 406 O LEU A 27 -9.988 -0.121 -1.794 1.00 0.00 O ATOM 407 CB LEU A 27 -8.568 2.236 -2.631 1.00 0.00 C ATOM 408 CG LEU A 27 -8.284 3.740 -2.548 1.00 0.00 C ATOM 409 CD1 LEU A 27 -8.276 4.331 -3.960 1.00 0.00 C ATOM 410 CD2 LEU A 27 -9.362 4.432 -1.722 1.00 0.00 C ATOM 0 H LEU A 27 -6.502 2.074 -1.132 1.00 0.00 H new ATOM 0 HA LEU A 27 -9.269 2.116 -0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.831 1.759 -3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.544 2.072 -3.087 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.315 3.894 -2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.074 5.401 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.501 3.845 -4.553 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.247 4.168 -4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.151 5.500 -1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.334 4.277 -2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.373 4.014 -0.715 1.00 0.00 H new ATOM 422 N TYR A 28 -7.921 -0.665 -1.185 1.00 0.00 N ATOM 423 CA TYR A 28 -8.232 -2.029 -1.272 1.00 0.00 C ATOM 424 C TYR A 28 -9.409 -2.168 -0.333 1.00 0.00 C ATOM 425 O TYR A 28 -10.448 -2.629 -0.714 1.00 0.00 O ATOM 426 CB TYR A 28 -7.080 -2.872 -0.794 1.00 0.00 C ATOM 427 CG TYR A 28 -7.398 -4.339 -0.958 1.00 0.00 C ATOM 428 CD1 TYR A 28 -7.778 -4.831 -2.213 1.00 0.00 C ATOM 429 CD2 TYR A 28 -7.268 -5.211 0.126 1.00 0.00 C ATOM 430 CE1 TYR A 28 -8.035 -6.197 -2.380 1.00 0.00 C ATOM 431 CE2 TYR A 28 -7.529 -6.578 -0.041 1.00 0.00 C ATOM 432 CZ TYR A 28 -7.912 -7.069 -1.294 1.00 0.00 C ATOM 433 OH TYR A 28 -8.166 -8.415 -1.459 1.00 0.00 O ATOM 0 H TYR A 28 -6.964 -0.439 -0.912 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.444 -2.356 -2.290 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.181 -2.623 -1.357 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.871 -2.653 0.253 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.873 -4.157 -3.052 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.967 -4.832 1.091 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.328 -6.577 -3.347 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.434 -7.252 0.797 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.810 -8.911 -0.693 1.00 0.00 H new ATOM 443 N SER A 29 -9.224 -1.608 0.880 1.00 0.00 N ATOM 444 CA SER A 29 -10.274 -1.534 1.910 1.00 0.00 C ATOM 445 C SER A 29 -11.319 -0.464 1.629 1.00 0.00 C ATOM 446 O SER A 29 -12.445 -0.590 2.089 1.00 0.00 O ATOM 447 CB SER A 29 -9.685 -1.293 3.273 1.00 0.00 C ATOM 448 OG SER A 29 -9.024 -2.478 3.675 1.00 0.00 O ATOM 0 H SER A 29 -8.338 -1.194 1.171 1.00 0.00 H new ATOM 0 HA SER A 29 -10.772 -2.503 1.884 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.986 -0.457 3.245 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.467 -1.031 3.986 1.00 0.00 H new ATOM 0 HG SER A 29 -9.471 -3.253 3.276 1.00 0.00 H new ATOM 454 N LEU A 30 -10.990 0.588 0.879 1.00 0.00 N ATOM 455 CA LEU A 30 -12.022 1.574 0.612 1.00 0.00 C ATOM 456 C LEU A 30 -13.120 0.866 -0.111 1.00 0.00 C ATOM 457 O LEU A 30 -14.293 0.991 0.241 1.00 0.00 O ATOM 458 CB LEU A 30 -11.531 2.756 -0.204 1.00 0.00 C ATOM 459 CG LEU A 30 -12.713 3.682 -0.515 1.00 0.00 C ATOM 460 CD1 LEU A 30 -12.288 5.148 -0.345 1.00 0.00 C ATOM 461 CD2 LEU A 30 -13.177 3.447 -1.957 1.00 0.00 C ATOM 0 H LEU A 30 -10.074 0.770 0.470 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.359 1.997 1.558 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.763 3.299 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.073 2.408 -1.130 1.00 0.00 H new ATOM 0 HG LEU A 30 -13.530 3.465 0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -13.133 5.800 -0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.961 5.315 0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -11.468 5.371 -1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -14.017 4.104 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.357 3.661 -2.642 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.487 2.409 -2.075 1.00 0.00 H new ATOM 473 N GLU A 31 -12.739 0.059 -1.100 1.00 0.00 N ATOM 474 CA GLU A 31 -13.728 -0.703 -1.794 1.00 0.00 C ATOM 475 C GLU A 31 -14.094 -1.919 -0.891 1.00 0.00 C ATOM 476 O GLU A 31 -15.077 -1.832 -0.157 1.00 0.00 O ATOM 477 CB GLU A 31 -13.265 -1.104 -3.219 1.00 0.00 C ATOM 478 CG GLU A 31 -11.860 -1.692 -3.224 1.00 0.00 C ATOM 479 CD GLU A 31 -11.892 -3.158 -3.656 1.00 0.00 C ATOM 480 OE1 GLU A 31 -12.722 -3.499 -4.484 1.00 0.00 O ATOM 481 OE2 GLU A 31 -11.081 -3.919 -3.154 1.00 0.00 O ATOM 0 H GLU A 31 -11.779 -0.070 -1.418 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.623 -0.105 -1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.963 -1.831 -3.635 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.293 -0.229 -3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.224 -1.122 -3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.422 -1.610 -2.229 1.00 0.00 H new ATOM 488 N LYS A 32 -13.212 -2.976 -0.852 1.00 0.00 N ATOM 489 CA LYS A 32 -13.315 -4.136 0.098 1.00 0.00 C ATOM 490 C LYS A 32 -14.246 -3.858 1.267 1.00 0.00 C ATOM 491 O LYS A 32 -15.114 -4.652 1.629 1.00 0.00 O ATOM 492 CB LYS A 32 -11.946 -4.412 0.696 1.00 0.00 C ATOM 493 CG LYS A 32 -11.062 -5.203 -0.260 1.00 0.00 C ATOM 494 CD LYS A 32 -10.962 -6.664 0.189 1.00 0.00 C ATOM 495 CE LYS A 32 -10.214 -6.744 1.526 1.00 0.00 C ATOM 496 NZ LYS A 32 -9.566 -8.081 1.653 1.00 0.00 N ATOM 0 H LYS A 32 -12.411 -3.044 -1.480 1.00 0.00 H new ATOM 0 HA LYS A 32 -13.703 -4.976 -0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -11.460 -3.468 0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -12.061 -4.966 1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.471 -5.153 -1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.067 -4.759 -0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.959 -7.092 0.293 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.440 -7.252 -0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.462 -5.957 1.582 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.906 -6.583 2.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.145 -8.174 2.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.278 -8.826 1.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.822 -8.176 0.932 1.00 0.00 H new ATOM 510 N ASN A 33 -13.911 -2.707 1.903 1.00 0.00 N ATOM 511 CA ASN A 33 -14.536 -2.198 3.131 1.00 0.00 C ATOM 512 C ASN A 33 -13.870 -2.841 4.366 1.00 0.00 C ATOM 513 O ASN A 33 -13.691 -2.185 5.389 1.00 0.00 O ATOM 514 CB ASN A 33 -16.053 -2.456 3.144 1.00 0.00 C ATOM 515 CG ASN A 33 -16.792 -1.128 3.261 1.00 0.00 C ATOM 516 OD1 ASN A 33 -17.569 -0.928 4.194 1.00 0.00 O ATOM 517 ND2 ASN A 33 -16.589 -0.203 2.361 1.00 0.00 N ATOM 0 H ASN A 33 -13.173 -2.094 1.556 1.00 0.00 H new ATOM 0 HA ASN A 33 -14.387 -1.119 3.163 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -16.353 -2.972 2.232 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -16.315 -3.105 3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -17.076 0.691 2.429 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -15.944 -0.375 1.590 1.00 0.00 H new ATOM 524 N GLU A 34 -13.559 -4.127 4.263 1.00 0.00 N ATOM 525 CA GLU A 34 -12.969 -4.888 5.360 1.00 0.00 C ATOM 526 C GLU A 34 -11.762 -4.168 5.927 1.00 0.00 C ATOM 527 O GLU A 34 -11.926 -3.232 6.710 1.00 0.00 O ATOM 528 CB GLU A 34 -12.576 -6.283 4.880 1.00 0.00 C ATOM 529 CG GLU A 34 -13.836 -7.113 4.628 1.00 0.00 C ATOM 530 CD GLU A 34 -13.460 -8.433 3.966 1.00 0.00 C ATOM 531 OE1 GLU A 34 -12.330 -8.550 3.520 1.00 0.00 O ATOM 532 OE2 GLU A 34 -14.309 -9.306 3.912 1.00 0.00 O ATOM 0 H GLU A 34 -13.709 -4.674 3.415 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.712 -4.983 6.152 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -11.987 -6.211 3.966 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -11.949 -6.772 5.626 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.353 -7.302 5.569 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -14.526 -6.560 3.991 1.00 0.00 H new ATOM 539 N ASP A 35 -10.539 -4.574 5.552 1.00 0.00 N ATOM 540 CA ASP A 35 -9.400 -3.876 6.096 1.00 0.00 C ATOM 541 C ASP A 35 -8.020 -4.353 5.554 1.00 0.00 C ATOM 542 O ASP A 35 -7.326 -3.598 4.934 1.00 0.00 O ATOM 543 CB ASP A 35 -9.424 -3.999 7.622 1.00 0.00 C ATOM 544 CG ASP A 35 -10.058 -5.323 8.041 1.00 0.00 C ATOM 545 OD1 ASP A 35 -9.787 -6.320 7.393 1.00 0.00 O ATOM 546 OD2 ASP A 35 -10.805 -5.320 9.006 1.00 0.00 O ATOM 0 H ASP A 35 -10.334 -5.340 4.910 1.00 0.00 H new ATOM 0 HA ASP A 35 -9.496 -2.839 5.773 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.409 -3.935 8.014 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.985 -3.169 8.051 1.00 0.00 H new ATOM 551 N ALA A 36 -7.680 -5.620 5.791 1.00 0.00 N ATOM 552 CA ALA A 36 -6.394 -6.244 5.339 1.00 0.00 C ATOM 553 C ALA A 36 -5.287 -5.259 4.947 1.00 0.00 C ATOM 554 O ALA A 36 -5.212 -4.140 5.446 1.00 0.00 O ATOM 555 CB ALA A 36 -6.684 -7.155 4.155 1.00 0.00 C ATOM 0 H ALA A 36 -8.281 -6.264 6.305 1.00 0.00 H new ATOM 0 HA ALA A 36 -6.009 -6.787 6.203 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -5.757 -7.616 3.815 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.386 -7.932 4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.117 -6.570 3.343 1.00 0.00 H new ATOM 561 N SER A 37 -4.379 -5.731 4.080 1.00 0.00 N ATOM 562 CA SER A 37 -3.268 -4.915 3.666 1.00 0.00 C ATOM 563 C SER A 37 -2.423 -5.580 2.592 1.00 0.00 C ATOM 564 O SER A 37 -2.704 -6.686 2.128 1.00 0.00 O ATOM 565 CB SER A 37 -2.380 -4.626 4.853 1.00 0.00 C ATOM 566 OG SER A 37 -1.785 -5.840 5.294 1.00 0.00 O ATOM 0 H SER A 37 -4.405 -6.663 3.666 1.00 0.00 H new ATOM 0 HA SER A 37 -3.688 -3.998 3.252 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.608 -3.906 4.579 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.962 -4.178 5.658 1.00 0.00 H new ATOM 0 HG SER A 37 -2.250 -6.160 6.095 1.00 0.00 H new ATOM 572 N LEU A 38 -1.406 -4.827 2.205 1.00 0.00 N ATOM 573 CA LEU A 38 -0.441 -5.205 1.176 1.00 0.00 C ATOM 574 C LEU A 38 -0.385 -6.697 0.887 1.00 0.00 C ATOM 575 O LEU A 38 -0.512 -7.113 -0.233 1.00 0.00 O ATOM 576 CB LEU A 38 0.973 -4.827 1.621 1.00 0.00 C ATOM 577 CG LEU A 38 0.981 -3.538 2.432 1.00 0.00 C ATOM 578 CD1 LEU A 38 2.422 -3.212 2.805 1.00 0.00 C ATOM 579 CD2 LEU A 38 0.392 -2.407 1.595 1.00 0.00 C ATOM 0 H LEU A 38 -1.221 -3.908 2.608 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.774 -4.678 0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.395 -5.635 2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.611 -4.710 0.745 1.00 0.00 H new ATOM 0 HG LEU A 38 0.382 -3.656 3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.448 -2.291 3.387 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.838 -4.027 3.397 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.013 -3.085 1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.397 -1.484 2.175 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.989 -2.272 0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.633 -2.655 1.318 1.00 0.00 H new ATOM 591 N ARG A 39 -0.155 -7.489 1.901 1.00 0.00 N ATOM 592 CA ARG A 39 -0.009 -8.915 1.708 1.00 0.00 C ATOM 593 C ARG A 39 -0.953 -9.438 0.680 1.00 0.00 C ATOM 594 O ARG A 39 -0.577 -10.265 -0.138 1.00 0.00 O ATOM 595 CB ARG A 39 -0.188 -9.666 3.029 1.00 0.00 C ATOM 596 CG ARG A 39 0.424 -8.842 4.172 1.00 0.00 C ATOM 597 CD ARG A 39 1.030 -9.757 5.228 1.00 0.00 C ATOM 598 NE ARG A 39 -0.022 -10.446 5.970 1.00 0.00 N ATOM 599 CZ ARG A 39 0.264 -11.334 6.925 1.00 0.00 C ATOM 600 NH1 ARG A 39 1.508 -11.615 7.225 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.706 -11.926 7.567 1.00 0.00 N ATOM 0 H ARG A 39 -0.064 -7.176 2.868 1.00 0.00 H new ATOM 0 HA ARG A 39 1.004 -9.086 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.247 -9.842 3.219 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.292 -10.643 2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.191 -8.176 3.777 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.342 -8.213 4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.686 -10.486 4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.645 -9.174 5.914 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.998 -10.244 5.754 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.269 -11.154 6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.715 -12.295 7.956 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.676 -11.709 7.338 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.494 -12.605 8.298 1.00 0.00 H new ATOM 615 N LYS A 40 -2.176 -8.990 0.742 1.00 0.00 N ATOM 616 CA LYS A 40 -3.186 -9.457 -0.175 1.00 0.00 C ATOM 617 C LYS A 40 -3.387 -8.582 -1.417 1.00 0.00 C ATOM 618 O LYS A 40 -3.383 -9.083 -2.549 1.00 0.00 O ATOM 619 CB LYS A 40 -4.443 -9.583 0.572 1.00 0.00 C ATOM 620 CG LYS A 40 -4.535 -11.000 1.148 1.00 0.00 C ATOM 621 CD LYS A 40 -3.247 -11.307 1.933 1.00 0.00 C ATOM 622 CE LYS A 40 -3.401 -12.630 2.684 1.00 0.00 C ATOM 623 NZ LYS A 40 -3.609 -13.736 1.706 1.00 0.00 N ATOM 0 H LYS A 40 -2.501 -8.300 1.419 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.846 -10.414 -0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.481 -8.846 1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.292 -9.386 -0.082 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.403 -11.085 1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.668 -11.725 0.345 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.399 -11.362 1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.038 -10.501 2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.513 -12.824 3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.245 -12.574 3.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.494 -14.651 2.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.568 -13.672 1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.910 -13.658 0.940 1.00 0.00 H new ATOM 637 N LEU A 41 -3.568 -7.280 -1.230 1.00 0.00 N ATOM 638 CA LEU A 41 -3.769 -6.428 -2.380 1.00 0.00 C ATOM 639 C LEU A 41 -2.556 -6.518 -3.244 1.00 0.00 C ATOM 640 O LEU A 41 -2.644 -6.706 -4.447 1.00 0.00 O ATOM 641 CB LEU A 41 -4.018 -4.985 -1.957 1.00 0.00 C ATOM 642 CG LEU A 41 -2.949 -4.528 -0.971 1.00 0.00 C ATOM 643 CD1 LEU A 41 -2.031 -3.526 -1.654 1.00 0.00 C ATOM 644 CD2 LEU A 41 -3.617 -3.863 0.211 1.00 0.00 C ATOM 0 H LEU A 41 -3.579 -6.810 -0.325 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.649 -6.759 -2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.014 -4.337 -2.833 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.004 -4.898 -1.500 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.369 -5.387 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.265 -3.197 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.556 -3.996 -2.515 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.613 -2.666 -1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.858 -3.534 0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.191 -3.002 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.285 -4.573 0.698 1.00 0.00 H new ATOM 656 N GLN A 42 -1.421 -6.438 -2.605 1.00 0.00 N ATOM 657 CA GLN A 42 -0.185 -6.557 -3.259 1.00 0.00 C ATOM 658 C GLN A 42 0.007 -7.990 -3.659 1.00 0.00 C ATOM 659 O GLN A 42 0.593 -8.247 -4.685 1.00 0.00 O ATOM 660 CB GLN A 42 0.892 -6.074 -2.332 1.00 0.00 C ATOM 661 CG GLN A 42 2.245 -6.479 -2.814 1.00 0.00 C ATOM 662 CD GLN A 42 2.889 -7.323 -1.727 1.00 0.00 C ATOM 663 OE1 GLN A 42 4.066 -7.159 -1.406 1.00 0.00 O ATOM 664 NE2 GLN A 42 2.156 -8.225 -1.124 1.00 0.00 N ATOM 0 H GLN A 42 -1.348 -6.286 -1.599 1.00 0.00 H new ATOM 0 HA GLN A 42 -0.146 -5.950 -4.163 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.843 -4.988 -2.249 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.723 -6.478 -1.334 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.167 -7.045 -3.742 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.854 -5.600 -3.027 1.00 0.00 H new ATOM 0 HE21 GLN A 42 1.181 -8.355 -1.396 1.00 0.00 H new ATOM 0 HE22 GLN A 42 2.560 -8.798 -0.383 1.00 0.00 H new ATOM 673 N ALA A 43 -0.451 -8.931 -2.802 1.00 0.00 N ATOM 674 CA ALA A 43 -0.290 -10.364 -3.099 1.00 0.00 C ATOM 675 C ALA A 43 -0.165 -10.575 -4.585 1.00 0.00 C ATOM 676 O ALA A 43 0.783 -11.178 -5.087 1.00 0.00 O ATOM 677 CB ALA A 43 -1.521 -11.143 -2.718 1.00 0.00 C ATOM 0 H ALA A 43 -0.923 -8.727 -1.921 1.00 0.00 H new ATOM 0 HA ALA A 43 0.589 -10.693 -2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.371 -12.197 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.708 -11.029 -1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -2.377 -10.767 -3.278 1.00 0.00 H new ATOM 683 N ASP A 44 -1.188 -10.070 -5.271 1.00 0.00 N ATOM 684 CA ASP A 44 -1.281 -10.187 -6.732 1.00 0.00 C ATOM 685 C ASP A 44 -0.121 -9.473 -7.396 1.00 0.00 C ATOM 686 O ASP A 44 0.551 -10.031 -8.263 1.00 0.00 O ATOM 687 CB ASP A 44 -2.604 -9.586 -7.221 1.00 0.00 C ATOM 688 CG ASP A 44 -2.756 -9.796 -8.727 1.00 0.00 C ATOM 689 OD1 ASP A 44 -1.832 -10.313 -9.335 1.00 0.00 O ATOM 690 OD2 ASP A 44 -3.797 -9.435 -9.251 1.00 0.00 O ATOM 0 H ASP A 44 -1.968 -9.574 -4.841 1.00 0.00 H new ATOM 0 HA ASP A 44 -1.243 -11.243 -6.998 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.439 -10.051 -6.696 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.635 -8.521 -6.990 1.00 0.00 H new ATOM 695 N GLY A 45 0.129 -8.249 -6.961 1.00 0.00 N ATOM 696 CA GLY A 45 1.229 -7.485 -7.492 1.00 0.00 C ATOM 697 C GLY A 45 0.837 -6.054 -7.858 1.00 0.00 C ATOM 698 O GLY A 45 1.650 -5.333 -8.436 1.00 0.00 O ATOM 0 H GLY A 45 -0.417 -7.771 -6.244 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.035 -7.459 -6.758 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.620 -7.987 -8.377 1.00 0.00 H new ATOM 702 N ARG A 46 -0.385 -5.635 -7.472 1.00 0.00 N ATOM 703 CA ARG A 46 -0.835 -4.255 -7.705 1.00 0.00 C ATOM 704 C ARG A 46 0.341 -3.333 -7.410 1.00 0.00 C ATOM 705 O ARG A 46 1.104 -2.936 -8.292 1.00 0.00 O ATOM 706 CB ARG A 46 -2.004 -3.932 -6.759 1.00 0.00 C ATOM 707 CG ARG A 46 -3.306 -4.354 -7.405 1.00 0.00 C ATOM 708 CD ARG A 46 -3.343 -5.869 -7.386 1.00 0.00 C ATOM 709 NE ARG A 46 -4.714 -6.349 -7.243 1.00 0.00 N ATOM 710 CZ ARG A 46 -5.535 -6.456 -8.293 1.00 0.00 C ATOM 711 NH1 ARG A 46 -5.135 -6.116 -9.493 1.00 0.00 N ATOM 712 NH2 ARG A 46 -6.750 -6.899 -8.119 1.00 0.00 N ATOM 0 H ARG A 46 -1.069 -6.228 -7.003 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.173 -4.124 -8.733 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.872 -4.451 -5.810 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.024 -2.865 -6.539 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.157 -3.941 -6.863 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.368 -3.980 -8.427 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.909 -6.260 -8.306 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.734 -6.242 -6.563 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.055 -6.610 -6.318 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.188 -5.765 -9.634 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.771 -6.202 -10.286 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.069 -7.161 -7.186 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.381 -6.983 -8.916 1.00 0.00 H new ATOM 726 N ILE A 47 0.440 -3.005 -6.136 1.00 0.00 N ATOM 727 CA ILE A 47 1.477 -2.145 -5.629 1.00 0.00 C ATOM 728 C ILE A 47 2.800 -2.847 -5.580 1.00 0.00 C ATOM 729 O ILE A 47 3.496 -2.681 -4.622 1.00 0.00 O ATOM 730 CB ILE A 47 1.117 -1.682 -4.246 1.00 0.00 C ATOM 731 CG1 ILE A 47 1.016 -2.861 -3.306 1.00 0.00 C ATOM 732 CG2 ILE A 47 -0.224 -1.017 -4.305 1.00 0.00 C ATOM 733 CD1 ILE A 47 0.926 -2.336 -1.890 1.00 0.00 C ATOM 0 H ILE A 47 -0.208 -3.335 -5.421 1.00 0.00 H new ATOM 0 HA ILE A 47 1.564 -1.294 -6.304 1.00 0.00 H new ATOM 0 HB ILE A 47 1.885 -0.997 -3.887 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.138 -3.462 -3.544 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.885 -3.509 -3.416 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.504 -0.673 -3.309 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -0.178 -0.165 -4.983 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.967 -1.728 -4.665 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.852 -3.173 -1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.817 -1.752 -1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.043 -1.704 -1.792 1.00 0.00 H new ATOM 745 N THR A 48 3.125 -3.627 -6.627 1.00 0.00 N ATOM 746 CA THR A 48 4.386 -4.376 -6.712 1.00 0.00 C ATOM 747 C THR A 48 4.977 -4.685 -5.331 1.00 0.00 C ATOM 748 O THR A 48 5.011 -3.863 -4.432 1.00 0.00 O ATOM 749 CB THR A 48 5.357 -3.604 -7.590 1.00 0.00 C ATOM 750 OG1 THR A 48 6.432 -4.450 -7.974 1.00 0.00 O ATOM 751 CG2 THR A 48 5.900 -2.381 -6.855 1.00 0.00 C ATOM 0 H THR A 48 2.518 -3.754 -7.437 1.00 0.00 H new ATOM 0 HA THR A 48 4.188 -5.348 -7.165 1.00 0.00 H new ATOM 0 HB THR A 48 4.824 -3.264 -8.478 1.00 0.00 H new ATOM 0 HG1 THR A 48 7.055 -3.950 -8.541 1.00 0.00 H new ATOM 0 HG21 THR A 48 6.593 -1.845 -7.504 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.074 -1.723 -6.583 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.421 -2.701 -5.953 1.00 0.00 H new ATOM 759 N GLU A 49 5.405 -5.886 -5.158 1.00 0.00 N ATOM 760 CA GLU A 49 5.899 -6.288 -3.870 1.00 0.00 C ATOM 761 C GLU A 49 7.030 -5.417 -3.391 1.00 0.00 C ATOM 762 O GLU A 49 7.290 -5.370 -2.201 1.00 0.00 O ATOM 763 CB GLU A 49 6.352 -7.748 -3.909 1.00 0.00 C ATOM 764 CG GLU A 49 5.131 -8.660 -4.047 1.00 0.00 C ATOM 765 CD GLU A 49 5.581 -10.101 -4.268 1.00 0.00 C ATOM 766 OE1 GLU A 49 6.757 -10.301 -4.529 1.00 0.00 O ATOM 767 OE2 GLU A 49 4.744 -10.983 -4.174 1.00 0.00 O ATOM 0 H GLU A 49 5.427 -6.608 -5.878 1.00 0.00 H new ATOM 0 HA GLU A 49 5.076 -6.175 -3.164 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.033 -7.906 -4.745 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.901 -7.993 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.515 -8.596 -3.150 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.513 -8.331 -4.882 1.00 0.00 H new ATOM 774 N GLU A 50 7.725 -4.751 -4.287 1.00 0.00 N ATOM 775 CA GLU A 50 8.846 -3.922 -3.864 1.00 0.00 C ATOM 776 C GLU A 50 8.418 -2.773 -2.931 1.00 0.00 C ATOM 777 O GLU A 50 8.997 -2.606 -1.857 1.00 0.00 O ATOM 778 CB GLU A 50 9.499 -3.350 -5.117 1.00 0.00 C ATOM 779 CG GLU A 50 10.240 -4.458 -5.879 1.00 0.00 C ATOM 780 CD GLU A 50 11.331 -5.068 -5.006 1.00 0.00 C ATOM 781 OE1 GLU A 50 12.101 -4.310 -4.437 1.00 0.00 O ATOM 782 OE2 GLU A 50 11.382 -6.283 -4.917 1.00 0.00 O ATOM 0 H GLU A 50 7.545 -4.761 -5.291 1.00 0.00 H new ATOM 0 HA GLU A 50 9.540 -4.541 -3.296 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.741 -2.901 -5.759 1.00 0.00 H new ATOM 0 HB3 GLU A 50 10.196 -2.557 -4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 50 9.535 -5.231 -6.184 1.00 0.00 H new ATOM 0 HG3 GLU A 50 10.680 -4.050 -6.789 1.00 0.00 H new ATOM 789 N GLN A 51 7.420 -1.980 -3.335 1.00 0.00 N ATOM 790 CA GLN A 51 6.988 -0.882 -2.504 1.00 0.00 C ATOM 791 C GLN A 51 6.251 -1.428 -1.335 1.00 0.00 C ATOM 792 O GLN A 51 6.397 -0.936 -0.232 1.00 0.00 O ATOM 793 CB GLN A 51 6.111 0.115 -3.267 1.00 0.00 C ATOM 794 CG GLN A 51 4.905 -0.591 -3.850 1.00 0.00 C ATOM 795 CD GLN A 51 3.901 0.430 -4.343 1.00 0.00 C ATOM 796 OE1 GLN A 51 3.675 1.440 -3.685 1.00 0.00 O ATOM 797 NE2 GLN A 51 3.278 0.223 -5.466 1.00 0.00 N ATOM 0 H GLN A 51 6.914 -2.084 -4.214 1.00 0.00 H new ATOM 0 HA GLN A 51 7.871 -0.334 -2.174 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.787 0.912 -2.598 1.00 0.00 H new ATOM 0 HB3 GLN A 51 6.688 0.583 -4.064 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.213 -1.238 -4.672 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.447 -1.230 -3.096 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.471 -0.619 -6.008 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.597 0.903 -5.804 1.00 0.00 H new ATOM 806 N ALA A 52 5.443 -2.449 -1.570 1.00 0.00 N ATOM 807 CA ALA A 52 4.691 -3.047 -0.536 1.00 0.00 C ATOM 808 C ALA A 52 5.627 -3.635 0.462 1.00 0.00 C ATOM 809 O ALA A 52 5.281 -3.801 1.619 1.00 0.00 O ATOM 810 CB ALA A 52 3.799 -4.076 -1.137 1.00 0.00 C ATOM 0 H ALA A 52 5.306 -2.869 -2.489 1.00 0.00 H new ATOM 0 HA ALA A 52 4.070 -2.315 -0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 52 3.209 -4.550 -0.352 1.00 0.00 H new ATOM 0 HB2 ALA A 52 3.131 -3.603 -1.857 1.00 0.00 H new ATOM 0 HB3 ALA A 52 4.402 -4.830 -1.642 1.00 0.00 H new ATOM 816 N LYS A 53 6.856 -3.892 0.018 1.00 0.00 N ATOM 817 CA LYS A 53 7.841 -4.374 0.921 1.00 0.00 C ATOM 818 C LYS A 53 8.339 -3.197 1.679 1.00 0.00 C ATOM 819 O LYS A 53 8.591 -3.268 2.864 1.00 0.00 O ATOM 820 CB LYS A 53 8.981 -5.088 0.229 1.00 0.00 C ATOM 821 CG LYS A 53 8.813 -6.564 0.515 1.00 0.00 C ATOM 822 CD LYS A 53 9.923 -7.360 -0.174 1.00 0.00 C ATOM 823 CE LYS A 53 9.671 -7.395 -1.683 1.00 0.00 C ATOM 824 NZ LYS A 53 10.699 -8.250 -2.338 1.00 0.00 N ATOM 0 H LYS A 53 7.168 -3.771 -0.946 1.00 0.00 H new ATOM 0 HA LYS A 53 7.394 -5.119 1.580 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.961 -4.898 -0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 53 9.942 -4.730 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 53 8.842 -6.740 1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.839 -6.903 0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 53 10.892 -6.905 0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 53 9.956 -8.375 0.223 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.674 -7.786 -1.887 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.708 -6.385 -2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.057 -7.772 -3.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.485 -8.416 -1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 10.274 -9.161 -2.606 1.00 0.00 H new ATOM 838 N ALA A 54 8.459 -2.089 0.969 1.00 0.00 N ATOM 839 CA ALA A 54 8.887 -0.862 1.569 1.00 0.00 C ATOM 840 C ALA A 54 7.881 -0.468 2.636 1.00 0.00 C ATOM 841 O ALA A 54 8.246 0.107 3.653 1.00 0.00 O ATOM 842 CB ALA A 54 8.985 0.240 0.511 1.00 0.00 C ATOM 0 H ALA A 54 8.262 -2.026 -0.030 1.00 0.00 H new ATOM 0 HA ALA A 54 9.872 -0.996 2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 54 9.312 1.168 0.981 1.00 0.00 H new ATOM 0 HB2 ALA A 54 9.705 -0.052 -0.253 1.00 0.00 H new ATOM 0 HB3 ALA A 54 8.008 0.391 0.051 1.00 0.00 H new ATOM 848 N TYR A 55 6.592 -0.765 2.390 1.00 0.00 N ATOM 849 CA TYR A 55 5.579 -0.412 3.366 1.00 0.00 C ATOM 850 C TYR A 55 5.476 -1.488 4.431 1.00 0.00 C ATOM 851 O TYR A 55 5.318 -1.190 5.612 1.00 0.00 O ATOM 852 CB TYR A 55 4.258 -0.129 2.704 1.00 0.00 C ATOM 853 CG TYR A 55 3.407 0.687 3.643 1.00 0.00 C ATOM 854 CD1 TYR A 55 3.846 1.949 4.062 1.00 0.00 C ATOM 855 CD2 TYR A 55 2.199 0.185 4.103 1.00 0.00 C ATOM 856 CE1 TYR A 55 3.076 2.703 4.948 1.00 0.00 C ATOM 857 CE2 TYR A 55 1.423 0.945 4.991 1.00 0.00 C ATOM 858 CZ TYR A 55 1.865 2.199 5.415 1.00 0.00 C ATOM 859 OH TYR A 55 1.099 2.940 6.292 1.00 0.00 O ATOM 0 H TYR A 55 6.248 -1.232 1.551 1.00 0.00 H new ATOM 0 HA TYR A 55 5.878 0.511 3.863 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.412 0.411 1.770 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.754 -1.063 2.453 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.784 2.340 3.698 1.00 0.00 H new ATOM 0 HD2 TYR A 55 1.857 -0.787 3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.418 3.675 5.271 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.480 0.558 5.348 1.00 0.00 H new ATOM 0 HH TYR A 55 1.217 3.894 6.103 1.00 0.00 H new ATOM 869 N LYS A 56 5.668 -2.734 4.035 1.00 0.00 N ATOM 870 CA LYS A 56 5.706 -3.801 5.012 1.00 0.00 C ATOM 871 C LYS A 56 6.833 -3.427 5.949 1.00 0.00 C ATOM 872 O LYS A 56 6.764 -3.603 7.141 1.00 0.00 O ATOM 873 CB LYS A 56 6.016 -5.135 4.339 1.00 0.00 C ATOM 874 CG LYS A 56 4.800 -6.062 4.395 1.00 0.00 C ATOM 875 CD LYS A 56 5.152 -7.386 3.712 1.00 0.00 C ATOM 876 CE LYS A 56 3.942 -8.314 3.739 1.00 0.00 C ATOM 877 NZ LYS A 56 4.287 -9.601 3.072 1.00 0.00 N ATOM 0 H LYS A 56 5.797 -3.025 3.066 1.00 0.00 H new ATOM 0 HA LYS A 56 4.752 -3.915 5.526 1.00 0.00 H new ATOM 0 HB2 LYS A 56 6.304 -4.967 3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 56 6.864 -5.609 4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.508 -6.238 5.430 1.00 0.00 H new ATOM 0 HG3 LYS A 56 3.948 -5.597 3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.461 -7.205 2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 56 5.995 -7.856 4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.634 -8.497 4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.099 -7.844 3.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.462 -10.234 3.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.561 -9.418 2.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 5.079 -10.051 3.574 1.00 0.00 H new ATOM 891 N GLU A 57 7.849 -2.847 5.325 1.00 0.00 N ATOM 892 CA GLU A 57 9.004 -2.340 6.022 1.00 0.00 C ATOM 893 C GLU A 57 8.594 -1.098 6.792 1.00 0.00 C ATOM 894 O GLU A 57 9.094 -0.843 7.843 1.00 0.00 O ATOM 895 CB GLU A 57 10.148 -2.013 5.092 1.00 0.00 C ATOM 896 CG GLU A 57 11.352 -1.517 5.892 1.00 0.00 C ATOM 897 CD GLU A 57 11.878 -2.639 6.784 1.00 0.00 C ATOM 898 OE1 GLU A 57 11.526 -3.781 6.533 1.00 0.00 O ATOM 899 OE2 GLU A 57 12.634 -2.346 7.694 1.00 0.00 O ATOM 0 H GLU A 57 7.887 -2.718 4.314 1.00 0.00 H new ATOM 0 HA GLU A 57 9.362 -3.118 6.696 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.423 -2.897 4.517 1.00 0.00 H new ATOM 0 HB3 GLU A 57 9.838 -1.251 4.377 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.137 -1.180 5.214 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.067 -0.659 6.501 1.00 0.00 H new ATOM 906 N TYR A 58 7.688 -0.296 6.223 1.00 0.00 N ATOM 907 CA TYR A 58 7.269 0.925 6.901 1.00 0.00 C ATOM 908 C TYR A 58 6.739 0.560 8.284 1.00 0.00 C ATOM 909 O TYR A 58 7.117 1.155 9.293 1.00 0.00 O ATOM 910 CB TYR A 58 6.138 1.650 6.140 1.00 0.00 C ATOM 911 CG TYR A 58 5.718 2.867 6.929 1.00 0.00 C ATOM 912 CD1 TYR A 58 6.488 4.036 6.877 1.00 0.00 C ATOM 913 CD2 TYR A 58 4.560 2.827 7.716 1.00 0.00 C ATOM 914 CE1 TYR A 58 6.099 5.163 7.608 1.00 0.00 C ATOM 915 CE2 TYR A 58 4.172 3.957 8.448 1.00 0.00 C ATOM 916 CZ TYR A 58 4.942 5.123 8.395 1.00 0.00 C ATOM 917 OH TYR A 58 4.559 6.237 9.117 1.00 0.00 O ATOM 0 H TYR A 58 7.244 -0.466 5.321 1.00 0.00 H new ATOM 0 HA TYR A 58 8.133 1.587 6.957 1.00 0.00 H new ATOM 0 HB2 TYR A 58 6.480 1.944 5.148 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.289 0.981 5.999 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.382 4.067 6.272 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.967 1.926 7.759 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.692 6.065 7.565 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.278 3.927 9.053 1.00 0.00 H new ATOM 0 HH TYR A 58 3.734 6.041 9.608 1.00 0.00 H new ATOM 927 N HIS A 59 5.854 -0.433 8.303 1.00 0.00 N ATOM 928 CA HIS A 59 5.244 -0.914 9.543 1.00 0.00 C ATOM 929 C HIS A 59 6.197 -1.811 10.327 1.00 0.00 C ATOM 930 O HIS A 59 6.346 -1.662 11.524 1.00 0.00 O ATOM 931 CB HIS A 59 3.966 -1.688 9.219 1.00 0.00 C ATOM 932 CG HIS A 59 3.255 -2.039 10.496 1.00 0.00 C ATOM 933 ND1 HIS A 59 3.404 -1.585 11.783 1.00 0.00 N flip ATOM 934 CD2 HIS A 59 2.236 -2.976 10.541 1.00 0.00 C flip ATOM 935 CE1 HIS A 59 2.495 -2.227 12.615 1.00 0.00 C flip ATOM 936 NE2 HIS A 59 1.815 -3.055 11.816 1.00 0.00 N flip ATOM 0 H HIS A 59 5.540 -0.925 7.467 1.00 0.00 H new ATOM 0 HA HIS A 59 5.011 -0.047 10.161 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.316 -1.088 8.582 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.208 -2.594 8.664 1.00 0.00 H new ATOM 0 HD1 HIS A 59 4.080 -0.883 12.083 1.00 0.00 H new ATOM 0 HD2 HIS A 59 1.850 -3.540 9.705 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.366 -2.087 13.678 1.00 0.00 H new ATOM 945 N ASP A 60 6.825 -2.750 9.634 1.00 0.00 N ATOM 946 CA ASP A 60 7.744 -3.681 10.262 1.00 0.00 C ATOM 947 C ASP A 60 8.844 -2.903 10.893 1.00 0.00 C ATOM 948 O ASP A 60 9.326 -3.252 11.971 1.00 0.00 O ATOM 949 CB ASP A 60 8.312 -4.671 9.244 1.00 0.00 C ATOM 950 CG ASP A 60 7.237 -5.672 8.831 1.00 0.00 C ATOM 951 OD1 ASP A 60 6.214 -5.720 9.493 1.00 0.00 O ATOM 952 OD2 ASP A 60 7.453 -6.375 7.857 1.00 0.00 O ATOM 0 H ASP A 60 6.712 -2.885 8.629 1.00 0.00 H new ATOM 0 HA ASP A 60 7.210 -4.259 11.016 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.677 -4.135 8.368 1.00 0.00 H new ATOM 0 HB3 ASP A 60 9.165 -5.197 9.673 1.00 0.00 H new ATOM 957 N LYS A 61 9.230 -1.827 10.224 1.00 0.00 N ATOM 958 CA LYS A 61 10.261 -0.983 10.752 1.00 0.00 C ATOM 959 C LYS A 61 9.928 -0.668 12.169 1.00 0.00 C ATOM 960 O LYS A 61 10.795 -0.575 13.039 1.00 0.00 O ATOM 961 CB LYS A 61 10.347 0.361 10.022 1.00 0.00 C ATOM 962 CG LYS A 61 11.364 0.270 8.925 1.00 0.00 C ATOM 963 CD LYS A 61 12.763 0.514 9.495 1.00 0.00 C ATOM 964 CE LYS A 61 13.780 0.575 8.354 1.00 0.00 C ATOM 965 NZ LYS A 61 15.139 0.827 8.913 1.00 0.00 N ATOM 0 H LYS A 61 8.844 -1.530 9.328 1.00 0.00 H new ATOM 0 HA LYS A 61 11.205 -1.515 10.639 1.00 0.00 H new ATOM 0 HB2 LYS A 61 9.374 0.625 9.609 1.00 0.00 H new ATOM 0 HB3 LYS A 61 10.621 1.150 10.722 1.00 0.00 H new ATOM 0 HG2 LYS A 61 11.319 -0.712 8.455 1.00 0.00 H new ATOM 0 HG3 LYS A 61 11.144 1.004 8.150 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.779 1.446 10.060 1.00 0.00 H new ATOM 0 HD3 LYS A 61 13.028 -0.284 10.189 1.00 0.00 H new ATOM 0 HE2 LYS A 61 13.773 -0.361 7.795 1.00 0.00 H new ATOM 0 HE3 LYS A 61 13.510 1.366 7.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 15.831 0.869 8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 15.141 1.731 9.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 15.395 0.058 9.564 1.00 0.00 H new ATOM 979 N ASN A 62 8.643 -0.465 12.379 1.00 0.00 N ATOM 980 CA ASN A 62 8.157 -0.115 13.664 1.00 0.00 C ATOM 981 C ASN A 62 6.741 -0.651 13.904 1.00 0.00 C ATOM 982 O ASN A 62 5.746 -0.003 13.572 1.00 0.00 O ATOM 983 CB ASN A 62 8.221 1.400 13.762 1.00 0.00 C ATOM 984 CG ASN A 62 7.211 1.927 14.777 1.00 0.00 C ATOM 985 OD1 ASN A 62 6.114 2.344 14.405 1.00 0.00 O ATOM 986 ND2 ASN A 62 7.518 1.934 16.046 1.00 0.00 N ATOM 0 H ASN A 62 7.925 -0.541 11.659 1.00 0.00 H new ATOM 0 HA ASN A 62 8.769 -0.570 14.443 1.00 0.00 H new ATOM 0 HB2 ASN A 62 9.226 1.707 14.051 1.00 0.00 H new ATOM 0 HB3 ASN A 62 8.022 1.840 12.785 1.00 0.00 H new ATOM 0 HD21 ASN A 62 6.849 2.285 16.731 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.427 1.588 16.353 1.00 0.00 H new ATOM 993 N GLY A 63 6.671 -1.855 14.478 1.00 0.00 N ATOM 994 CA GLY A 63 5.383 -2.501 14.764 1.00 0.00 C ATOM 995 C GLY A 63 5.053 -3.574 13.719 1.00 0.00 C ATOM 996 O GLY A 63 5.760 -3.721 12.728 1.00 0.00 O ATOM 0 H GLY A 63 7.487 -2.402 14.754 1.00 0.00 H new ATOM 0 HA2 GLY A 63 5.413 -2.953 15.755 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.593 -1.750 14.779 1.00 0.00 H new ATOM 1000 N GLY A 64 3.973 -4.325 13.953 1.00 0.00 N ATOM 1001 CA GLY A 64 3.574 -5.376 13.010 1.00 0.00 C ATOM 1002 C GLY A 64 2.126 -5.815 13.240 1.00 0.00 C ATOM 1003 O GLY A 64 1.604 -5.707 14.350 1.00 0.00 O ATOM 0 H GLY A 64 3.369 -4.229 14.770 1.00 0.00 H new ATOM 0 HA2 GLY A 64 3.687 -5.012 11.989 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.237 -6.234 13.118 1.00 0.00 H new ATOM 1007 N ALA A 65 1.491 -6.321 12.174 1.00 0.00 N ATOM 1008 CA ALA A 65 0.100 -6.788 12.244 1.00 0.00 C ATOM 1009 C ALA A 65 -0.427 -7.094 10.836 1.00 0.00 C ATOM 1010 O ALA A 65 0.323 -7.043 9.861 1.00 0.00 O ATOM 1011 CB ALA A 65 -0.791 -5.726 12.914 1.00 0.00 C ATOM 0 H ALA A 65 1.919 -6.417 11.253 1.00 0.00 H new ATOM 0 HA ALA A 65 0.072 -7.699 12.842 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -1.818 -6.088 12.958 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -0.431 -5.534 13.925 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -0.756 -4.803 12.335 1.00 0.00 H new ATOM 1017 N ASN A 66 -1.727 -7.385 10.735 1.00 0.00 N ATOM 1018 CA ASN A 66 -2.339 -7.664 9.432 1.00 0.00 C ATOM 1019 C ASN A 66 -2.883 -6.378 8.835 1.00 0.00 C ATOM 1020 O ASN A 66 -3.770 -6.405 7.981 1.00 0.00 O ATOM 1021 CB ASN A 66 -3.492 -8.662 9.556 1.00 0.00 C ATOM 1022 CG ASN A 66 -4.289 -8.373 10.821 1.00 0.00 C ATOM 1023 OD1 ASN A 66 -4.828 -7.196 10.984 1.00 0.00 O flip ATOM 1024 ND2 ASN A 66 -4.406 -9.233 11.694 1.00 0.00 N flip ATOM 0 H ASN A 66 -2.368 -7.433 11.527 1.00 0.00 H new ATOM 0 HA ASN A 66 -1.568 -8.091 8.792 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -4.141 -8.593 8.683 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -3.103 -9.680 9.585 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -3.984 -10.152 11.564 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -4.925 -9.026 12.547 1.00 0.00 H new ATOM 1031 N ARG A 67 -2.328 -5.257 9.263 1.00 0.00 N ATOM 1032 CA ARG A 67 -2.734 -3.989 8.752 1.00 0.00 C ATOM 1033 C ARG A 67 -1.608 -3.038 8.860 1.00 0.00 C ATOM 1034 O ARG A 67 -0.636 -3.239 9.588 1.00 0.00 O ATOM 1035 CB ARG A 67 -3.948 -3.393 9.433 1.00 0.00 C ATOM 1036 CG ARG A 67 -4.724 -2.564 8.395 1.00 0.00 C ATOM 1037 CD ARG A 67 -6.044 -3.232 8.055 1.00 0.00 C ATOM 1038 NE ARG A 67 -5.867 -4.694 7.970 1.00 0.00 N ATOM 1039 CZ ARG A 67 -6.502 -5.558 8.792 1.00 0.00 C ATOM 1040 NH1 ARG A 67 -7.313 -5.138 9.734 1.00 0.00 N ATOM 1041 NH2 ARG A 67 -6.295 -6.840 8.660 1.00 0.00 N ATOM 0 H ARG A 67 -1.592 -5.215 9.968 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.022 -4.163 7.715 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.581 -4.182 9.840 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.644 -2.765 10.270 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.907 -1.563 8.785 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.125 -2.450 7.492 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -6.788 -2.992 8.815 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -6.421 -2.848 7.107 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.238 -5.069 7.260 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -7.476 -4.139 9.859 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -7.781 -5.811 10.342 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.658 -7.182 7.941 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.770 -7.499 9.276 1.00 0.00 H new ATOM 1055 N LYS A 68 -1.725 -2.060 8.058 1.00 0.00 N ATOM 1056 CA LYS A 68 -0.738 -1.067 7.900 1.00 0.00 C ATOM 1057 C LYS A 68 -1.349 0.008 7.046 1.00 0.00 C ATOM 1058 O LYS A 68 -1.185 1.205 7.284 1.00 0.00 O ATOM 1059 CB LYS A 68 0.427 -1.721 7.190 1.00 0.00 C ATOM 1060 CG LYS A 68 -0.090 -2.921 6.342 1.00 0.00 C ATOM 1061 CD LYS A 68 0.550 -4.214 6.849 1.00 0.00 C ATOM 1062 CE LYS A 68 1.940 -4.380 6.233 1.00 0.00 C ATOM 1063 NZ LYS A 68 2.575 -5.630 6.751 1.00 0.00 N ATOM 0 H LYS A 68 -2.544 -1.920 7.467 1.00 0.00 H new ATOM 0 HA LYS A 68 -0.395 -0.638 8.842 1.00 0.00 H new ATOM 0 HB2 LYS A 68 0.928 -0.997 6.548 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.163 -2.065 7.917 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.176 -2.988 6.411 1.00 0.00 H new ATOM 0 HG3 LYS A 68 0.154 -2.769 5.291 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.624 -4.192 7.936 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.077 -5.067 6.590 1.00 0.00 H new ATOM 0 HE2 LYS A 68 1.864 -4.423 5.146 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.561 -3.518 6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.567 -5.439 6.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 2.064 -5.955 7.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.537 -6.368 6.019 1.00 0.00 H new ATOM 1077 N VAL A 69 -2.121 -0.463 6.074 1.00 0.00 N ATOM 1078 CA VAL A 69 -2.841 0.389 5.198 1.00 0.00 C ATOM 1079 C VAL A 69 -4.304 0.178 5.474 1.00 0.00 C ATOM 1080 O VAL A 69 -4.654 -0.496 6.443 1.00 0.00 O ATOM 1081 CB VAL A 69 -2.571 0.034 3.725 1.00 0.00 C ATOM 1082 CG1 VAL A 69 -1.097 0.223 3.402 1.00 0.00 C ATOM 1083 CG2 VAL A 69 -2.996 -1.440 3.454 1.00 0.00 C ATOM 0 H VAL A 69 -2.251 -1.457 5.888 1.00 0.00 H new ATOM 0 HA VAL A 69 -2.533 1.421 5.364 1.00 0.00 H new ATOM 0 HB VAL A 69 -3.155 0.696 3.086 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -0.918 -0.031 2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -0.817 1.262 3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -0.498 -0.426 4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.804 -1.688 2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -2.423 -2.108 4.097 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -4.059 -1.557 3.665 1.00 0.00 H new ATOM 1093 N ASN A 70 -5.162 0.690 4.608 1.00 0.00 N ATOM 1094 CA ASN A 70 -6.585 0.448 4.771 1.00 0.00 C ATOM 1095 C ASN A 70 -7.095 0.869 6.144 1.00 0.00 C ATOM 1096 O ASN A 70 -6.401 1.571 6.877 1.00 0.00 O ATOM 1097 CB ASN A 70 -6.767 -1.038 4.600 1.00 0.00 C ATOM 1098 CG ASN A 70 -6.645 -1.437 3.147 1.00 0.00 C ATOM 1099 OD1 ASN A 70 -7.059 -0.703 2.277 1.00 0.00 O ATOM 1100 ND2 ASN A 70 -6.113 -2.589 2.838 1.00 0.00 N ATOM 0 H ASN A 70 -4.907 1.263 3.803 1.00 0.00 H new ATOM 0 HA ASN A 70 -7.149 1.033 4.044 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -6.020 -1.569 5.190 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -7.744 -1.334 4.981 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -6.045 -2.874 1.861 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -5.766 -3.204 3.574 1.00 0.00 H new ATOM 1107 N ASP A 71 -8.325 0.422 6.495 1.00 0.00 N ATOM 1108 CA ASP A 71 -8.904 0.765 7.792 1.00 0.00 C ATOM 1109 C ASP A 71 -10.333 0.243 7.894 1.00 0.00 C ATOM 1110 O ASP A 71 -11.162 0.685 7.116 1.00 0.00 O ATOM 1111 CB ASP A 71 -8.899 2.285 7.984 1.00 0.00 C ATOM 1112 CG ASP A 71 -9.777 2.662 9.174 1.00 0.00 C ATOM 1113 OD1 ASP A 71 -9.382 2.373 10.292 1.00 0.00 O ATOM 1114 OD2 ASP A 71 -10.830 3.234 8.949 1.00 0.00 O ATOM 1115 OXT ASP A 71 -10.579 -0.591 8.752 1.00 0.00 O ATOM 0 H ASP A 71 -8.915 -0.164 5.904 1.00 0.00 H new ATOM 0 HA ASP A 71 -8.301 0.300 8.572 1.00 0.00 H new ATOM 0 HB2 ASP A 71 -7.880 2.636 8.147 1.00 0.00 H new ATOM 0 HB3 ASP A 71 -9.264 2.775 7.082 1.00 0.00 H new