USER MOD reduce.3.24.130724 H: found=0, std=0, add=647, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 649 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 535 HIS : no HD1:sc= -3.03! C(o=-4.3!,f=-8.4!) USER MOD Set 1.2: A 549 SER OG : rot 33:sc= -1.22! USER MOD Set 2.1: A 539 THR OG1 : rot -91:sc= 0.775 USER MOD Set 2.2: A 540 ASN : amide:sc= 0.826 K(o=1.6,f=-0.83) USER MOD Set 3.1: A 525 GLN : amide:sc= -0.545 X(o=-0.5,f=-0.075!) USER MOD Set 3.2: A 561 TYR OH : rot -43:sc= 0.0452 USER MOD Single : A 501 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.139) USER MOD Single : A 503 TYR OH : rot 180:sc= -0.124 USER MOD Single : A 511 HIS : no HD1:sc= -5.65! C(o=-5.7!,f=-8!) USER MOD Single : A 515 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 516 THR OG1 : rot -17:sc= 0.309 USER MOD Single : A 521 HIS : no HE2:sc= -0.679! C(o=-0.68!,f=-5.9!) USER MOD Single : A 524 GLN : amide:sc= -0.411! X(o=-0.41!,f=-0.35) USER MOD Single : A 528 ASN : amide:sc= -0.388 X(o=-0.39,f=-0.051) USER MOD Single : A 533 THR OG1 : rot -31:sc= -1.19 USER MOD Single : A 537 HIS : no HE2:sc= -2.09! C(o=-2.1!,f=-5.5!) USER MOD Single : A 541 THR OG1 : rot 62:sc= 0.57 USER MOD Single : A 542 THR OG1 : rot 180:sc= -0.817 USER MOD Single : A 548 CYS SG : rot -40:sc= 0.00832 USER MOD Single : A 552 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 553 THR OG1 : rot 180:sc= 0 USER MOD Single : A 554 THR OG1 : rot 180:sc= -0.34 USER MOD Single : A 557 LYS NZ :NH3+ 162:sc= -0.578! (180deg=-1.44!) USER MOD Single : A 559 GLN : amide:sc= -5.01! C(o=-5!,f=-13!) USER MOD Single : A 560 SER OG : rot 180:sc= 0 USER MOD Single : B 878 LYS NZ :NH3+ -154:sc= -1.51 (180deg=-2.18!) USER MOD Single : B 882 SER OG : rot -124:sc= -0.143 USER MOD Single : B 887 SER OG : rot 180:sc= -0.427 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 501 6.193 -20.147 -3.451 1.00 0.00 N ATOM 16 CA LYS A 501 6.445 -19.422 -2.211 1.00 0.00 C ATOM 17 C LYS A 501 7.143 -18.098 -2.497 1.00 0.00 C ATOM 18 O LYS A 501 7.297 -17.260 -1.608 1.00 0.00 O ATOM 19 CB LYS A 501 7.312 -20.268 -1.276 1.00 0.00 C ATOM 20 CG LYS A 501 6.694 -21.660 -1.125 1.00 0.00 C ATOM 21 CD LYS A 501 7.345 -22.383 0.055 1.00 0.00 C ATOM 22 CE LYS A 501 6.704 -23.761 0.227 1.00 0.00 C ATOM 23 NZ LYS A 501 7.154 -24.659 -0.874 1.00 0.00 N ATOM 0 HA LYS A 501 5.488 -19.218 -1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 501 8.323 -20.349 -1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 501 7.391 -19.786 -0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 501 5.619 -21.577 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 501 6.837 -22.234 -2.040 1.00 0.00 H new ATOM 0 HD2 LYS A 501 8.417 -22.488 -0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 501 7.223 -21.797 0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 501 6.981 -24.185 1.192 1.00 0.00 H new ATOM 0 HE3 LYS A 501 5.618 -23.672 0.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 501 6.904 -25.642 -0.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 501 6.688 -24.381 -1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 501 8.185 -24.581 -0.986 1.00 0.00 H new ATOM 37 N ALA A 502 7.563 -17.916 -3.743 1.00 0.00 N ATOM 38 CA ALA A 502 8.247 -16.690 -4.139 1.00 0.00 C ATOM 39 C ALA A 502 7.342 -15.480 -3.936 1.00 0.00 C ATOM 40 O ALA A 502 7.732 -14.499 -3.303 1.00 0.00 O ATOM 41 CB ALA A 502 8.664 -16.776 -5.608 1.00 0.00 C ATOM 0 H ALA A 502 7.443 -18.597 -4.493 1.00 0.00 H new ATOM 0 HA ALA A 502 9.133 -16.574 -3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 502 9.174 -15.857 -5.896 1.00 0.00 H new ATOM 0 HB2 ALA A 502 9.336 -17.623 -5.746 1.00 0.00 H new ATOM 0 HB3 ALA A 502 7.779 -16.910 -6.230 1.00 0.00 H new ATOM 47 N TYR A 503 6.133 -15.551 -4.484 1.00 0.00 N ATOM 48 CA TYR A 503 5.185 -14.447 -4.362 1.00 0.00 C ATOM 49 C TYR A 503 5.148 -13.930 -2.928 1.00 0.00 C ATOM 50 O TYR A 503 5.467 -12.769 -2.670 1.00 0.00 O ATOM 51 CB TYR A 503 3.785 -14.912 -4.777 1.00 0.00 C ATOM 52 CG TYR A 503 2.907 -13.708 -5.030 1.00 0.00 C ATOM 53 CD1 TYR A 503 3.191 -12.854 -6.102 1.00 0.00 C ATOM 54 CD2 TYR A 503 1.813 -13.442 -4.194 1.00 0.00 C ATOM 55 CE1 TYR A 503 2.382 -11.738 -6.342 1.00 0.00 C ATOM 56 CE2 TYR A 503 1.005 -12.324 -4.434 1.00 0.00 C ATOM 57 CZ TYR A 503 1.290 -11.472 -5.508 1.00 0.00 C ATOM 58 OH TYR A 503 0.491 -10.371 -5.745 1.00 0.00 O ATOM 0 H TYR A 503 5.788 -16.353 -5.012 1.00 0.00 H new ATOM 0 HA TYR A 503 5.509 -13.640 -5.019 1.00 0.00 H new ATOM 0 HB2 TYR A 503 3.846 -15.526 -5.676 1.00 0.00 H new ATOM 0 HB3 TYR A 503 3.350 -15.534 -3.995 1.00 0.00 H new ATOM 0 HD1 TYR A 503 4.035 -13.057 -6.744 1.00 0.00 H new ATOM 0 HD2 TYR A 503 1.594 -14.099 -3.365 1.00 0.00 H new ATOM 0 HE1 TYR A 503 2.600 -11.081 -7.171 1.00 0.00 H new ATOM 0 HE2 TYR A 503 0.162 -12.119 -3.791 1.00 0.00 H new ATOM 0 HH TYR A 503 -0.222 -10.334 -5.074 1.00 0.00 H new ATOM 68 N LEU A 504 4.757 -14.793 -1.997 1.00 0.00 N ATOM 69 CA LEU A 504 4.685 -14.403 -0.592 1.00 0.00 C ATOM 70 C LEU A 504 5.930 -13.613 -0.190 1.00 0.00 C ATOM 71 O LEU A 504 5.834 -12.536 0.397 1.00 0.00 O ATOM 72 CB LEU A 504 4.549 -15.650 0.293 1.00 0.00 C ATOM 73 CG LEU A 504 3.106 -16.165 0.252 1.00 0.00 C ATOM 74 CD1 LEU A 504 2.752 -16.604 -1.174 1.00 0.00 C ATOM 75 CD2 LEU A 504 2.967 -17.355 1.204 1.00 0.00 C ATOM 0 H LEU A 504 4.487 -15.758 -2.186 1.00 0.00 H new ATOM 0 HA LEU A 504 3.810 -13.768 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 504 5.231 -16.427 -0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 504 4.830 -15.411 1.319 1.00 0.00 H new ATOM 0 HG LEU A 504 2.428 -15.369 0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 504 1.725 -16.969 -1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 504 2.851 -15.756 -1.851 1.00 0.00 H new ATOM 0 HD13 LEU A 504 3.428 -17.400 -1.488 1.00 0.00 H new ATOM 0 HD21 LEU A 504 1.942 -17.724 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 504 3.647 -18.149 0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 504 3.213 -17.040 2.218 1.00 0.00 H new ATOM 87 N ASP A 505 7.096 -14.164 -0.513 1.00 0.00 N ATOM 88 CA ASP A 505 8.357 -13.513 -0.183 1.00 0.00 C ATOM 89 C ASP A 505 8.347 -12.055 -0.632 1.00 0.00 C ATOM 90 O ASP A 505 8.778 -11.167 0.103 1.00 0.00 O ATOM 91 CB ASP A 505 9.521 -14.251 -0.854 1.00 0.00 C ATOM 92 CG ASP A 505 10.841 -13.857 -0.199 1.00 0.00 C ATOM 93 OD1 ASP A 505 10.872 -13.768 1.017 1.00 0.00 O ATOM 94 OD2 ASP A 505 11.801 -13.650 -0.923 1.00 0.00 O ATOM 0 H ASP A 505 7.193 -15.055 -1.000 1.00 0.00 H new ATOM 0 HA ASP A 505 8.484 -13.544 0.899 1.00 0.00 H new ATOM 0 HB2 ASP A 505 9.374 -15.328 -0.773 1.00 0.00 H new ATOM 0 HB3 ASP A 505 9.548 -14.012 -1.917 1.00 0.00 H new ATOM 99 N GLU A 506 7.853 -11.814 -1.844 1.00 0.00 N ATOM 100 CA GLU A 506 7.796 -10.455 -2.372 1.00 0.00 C ATOM 101 C GLU A 506 6.952 -9.565 -1.466 1.00 0.00 C ATOM 102 O GLU A 506 7.119 -8.347 -1.451 1.00 0.00 O ATOM 103 CB GLU A 506 7.201 -10.460 -3.782 1.00 0.00 C ATOM 104 CG GLU A 506 8.017 -11.392 -4.679 1.00 0.00 C ATOM 105 CD GLU A 506 7.612 -11.200 -6.137 1.00 0.00 C ATOM 106 OE1 GLU A 506 6.556 -10.635 -6.369 1.00 0.00 O ATOM 107 OE2 GLU A 506 8.364 -11.620 -7.001 1.00 0.00 O ATOM 0 H GLU A 506 7.491 -12.532 -2.471 1.00 0.00 H new ATOM 0 HA GLU A 506 8.811 -10.060 -2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 506 6.162 -10.788 -3.748 1.00 0.00 H new ATOM 0 HB3 GLU A 506 7.203 -9.450 -4.192 1.00 0.00 H new ATOM 0 HG2 GLU A 506 9.081 -11.187 -4.558 1.00 0.00 H new ATOM 0 HG3 GLU A 506 7.857 -12.428 -4.382 1.00 0.00 H new ATOM 114 N LEU A 507 6.044 -10.184 -0.715 1.00 0.00 N ATOM 115 CA LEU A 507 5.176 -9.439 0.192 1.00 0.00 C ATOM 116 C LEU A 507 5.877 -9.185 1.523 1.00 0.00 C ATOM 117 O LEU A 507 5.825 -8.080 2.058 1.00 0.00 O ATOM 118 CB LEU A 507 3.889 -10.228 0.442 1.00 0.00 C ATOM 119 CG LEU A 507 3.362 -10.804 -0.876 1.00 0.00 C ATOM 120 CD1 LEU A 507 1.973 -11.401 -0.647 1.00 0.00 C ATOM 121 CD2 LEU A 507 3.270 -9.693 -1.929 1.00 0.00 C ATOM 0 H LEU A 507 5.891 -11.192 -0.716 1.00 0.00 H new ATOM 0 HA LEU A 507 4.939 -8.481 -0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 507 4.079 -11.034 1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 507 3.137 -9.580 0.891 1.00 0.00 H new ATOM 0 HG LEU A 507 4.043 -11.579 -1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 507 1.595 -11.812 -1.583 1.00 0.00 H new ATOM 0 HD12 LEU A 507 2.036 -12.194 0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 507 1.297 -10.623 -0.293 1.00 0.00 H new ATOM 0 HD21 LEU A 507 2.895 -10.108 -2.864 1.00 0.00 H new ATOM 0 HD22 LEU A 507 2.591 -8.915 -1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 507 4.259 -9.265 -2.093 1.00 0.00 H new ATOM 133 N VAL A 508 6.523 -10.216 2.057 1.00 0.00 N ATOM 134 CA VAL A 508 7.218 -10.083 3.334 1.00 0.00 C ATOM 135 C VAL A 508 8.219 -8.930 3.289 1.00 0.00 C ATOM 136 O VAL A 508 8.150 -8.007 4.099 1.00 0.00 O ATOM 137 CB VAL A 508 7.942 -11.385 3.677 1.00 0.00 C ATOM 138 CG1 VAL A 508 8.669 -11.223 5.013 1.00 0.00 C ATOM 139 CG2 VAL A 508 6.917 -12.515 3.790 1.00 0.00 C ATOM 0 H VAL A 508 6.581 -11.142 1.633 1.00 0.00 H new ATOM 0 HA VAL A 508 6.478 -9.870 4.105 1.00 0.00 H new ATOM 0 HB VAL A 508 8.664 -11.622 2.896 1.00 0.00 H new ATOM 0 HG11 VAL A 508 9.186 -12.150 5.260 1.00 0.00 H new ATOM 0 HG12 VAL A 508 9.394 -10.412 4.937 1.00 0.00 H new ATOM 0 HG13 VAL A 508 7.946 -10.991 5.795 1.00 0.00 H new ATOM 0 HG21 VAL A 508 7.428 -13.446 4.035 1.00 0.00 H new ATOM 0 HG22 VAL A 508 6.199 -12.278 4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 508 6.393 -12.627 2.841 1.00 0.00 H new ATOM 149 N GLU A 509 9.143 -8.990 2.336 1.00 0.00 N ATOM 150 CA GLU A 509 10.147 -7.940 2.197 1.00 0.00 C ATOM 151 C GLU A 509 9.468 -6.578 2.115 1.00 0.00 C ATOM 152 O GLU A 509 9.795 -5.667 2.875 1.00 0.00 O ATOM 153 CB GLU A 509 10.984 -8.179 0.939 1.00 0.00 C ATOM 154 CG GLU A 509 11.592 -9.581 0.989 1.00 0.00 C ATOM 155 CD GLU A 509 12.248 -9.911 -0.348 1.00 0.00 C ATOM 156 OE1 GLU A 509 12.110 -9.118 -1.263 1.00 0.00 O ATOM 157 OE2 GLU A 509 12.879 -10.951 -0.433 1.00 0.00 O ATOM 0 H GLU A 509 9.218 -9.746 1.655 1.00 0.00 H new ATOM 0 HA GLU A 509 10.801 -7.960 3.068 1.00 0.00 H new ATOM 0 HB2 GLU A 509 10.362 -8.072 0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 509 11.774 -7.431 0.867 1.00 0.00 H new ATOM 0 HG2 GLU A 509 12.329 -9.639 1.790 1.00 0.00 H new ATOM 0 HG3 GLU A 509 10.818 -10.315 1.215 1.00 0.00 H new ATOM 164 N LEU A 510 8.517 -6.444 1.196 1.00 0.00 N ATOM 165 CA LEU A 510 7.802 -5.183 1.045 1.00 0.00 C ATOM 166 C LEU A 510 7.198 -4.785 2.388 1.00 0.00 C ATOM 167 O LEU A 510 7.416 -3.680 2.879 1.00 0.00 O ATOM 168 CB LEU A 510 6.693 -5.331 -0.032 1.00 0.00 C ATOM 169 CG LEU A 510 7.048 -4.529 -1.293 1.00 0.00 C ATOM 170 CD1 LEU A 510 8.245 -5.177 -2.001 1.00 0.00 C ATOM 171 CD2 LEU A 510 5.843 -4.507 -2.241 1.00 0.00 C ATOM 0 H LEU A 510 8.227 -7.181 0.554 1.00 0.00 H new ATOM 0 HA LEU A 510 8.492 -4.404 0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 510 6.566 -6.383 -0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 510 5.741 -4.984 0.369 1.00 0.00 H new ATOM 0 HG LEU A 510 7.308 -3.509 -1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 510 8.493 -4.604 -2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 510 9.103 -5.189 -1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 510 7.991 -6.199 -2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 510 6.095 -3.938 -3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 510 5.582 -5.527 -2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 510 4.995 -4.040 -1.741 1.00 0.00 H new ATOM 183 N HIS A 511 6.443 -5.704 2.973 1.00 0.00 N ATOM 184 CA HIS A 511 5.815 -5.454 4.258 1.00 0.00 C ATOM 185 C HIS A 511 6.838 -4.917 5.251 1.00 0.00 C ATOM 186 O HIS A 511 6.669 -3.837 5.818 1.00 0.00 O ATOM 187 CB HIS A 511 5.210 -6.753 4.791 1.00 0.00 C ATOM 188 CG HIS A 511 4.668 -6.521 6.168 1.00 0.00 C ATOM 189 ND1 HIS A 511 3.485 -5.843 6.382 1.00 0.00 N ATOM 190 CD2 HIS A 511 5.144 -6.857 7.412 1.00 0.00 C ATOM 191 CE1 HIS A 511 3.286 -5.788 7.711 1.00 0.00 C ATOM 192 NE2 HIS A 511 4.269 -6.392 8.386 1.00 0.00 N ATOM 0 H HIS A 511 6.252 -6.625 2.579 1.00 0.00 H new ATOM 0 HA HIS A 511 5.028 -4.711 4.130 1.00 0.00 H new ATOM 0 HB2 HIS A 511 4.415 -7.096 4.128 1.00 0.00 H new ATOM 0 HB3 HIS A 511 5.967 -7.537 4.813 1.00 0.00 H new ATOM 0 HD2 HIS A 511 6.058 -7.399 7.604 1.00 0.00 H new ATOM 0 HE1 HIS A 511 2.435 -5.313 8.177 1.00 0.00 H new ATOM 0 HE2 HIS A 511 4.358 -6.490 9.397 1.00 0.00 H new ATOM 201 N ARG A 512 7.901 -5.688 5.448 1.00 0.00 N ATOM 202 CA ARG A 512 8.963 -5.302 6.367 1.00 0.00 C ATOM 203 C ARG A 512 9.454 -3.893 6.056 1.00 0.00 C ATOM 204 O ARG A 512 9.468 -3.022 6.927 1.00 0.00 O ATOM 205 CB ARG A 512 10.125 -6.295 6.243 1.00 0.00 C ATOM 206 CG ARG A 512 11.131 -6.096 7.393 1.00 0.00 C ATOM 207 CD ARG A 512 10.708 -6.917 8.617 1.00 0.00 C ATOM 208 NE ARG A 512 11.617 -6.672 9.730 1.00 0.00 N ATOM 209 CZ ARG A 512 11.347 -7.126 10.950 1.00 0.00 C ATOM 210 NH1 ARG A 512 10.255 -7.805 11.166 1.00 0.00 N ATOM 211 NH2 ARG A 512 12.175 -6.890 11.932 1.00 0.00 N ATOM 0 H ARG A 512 8.050 -6.584 4.983 1.00 0.00 H new ATOM 0 HA ARG A 512 8.573 -5.315 7.385 1.00 0.00 H new ATOM 0 HB2 ARG A 512 9.742 -7.315 6.260 1.00 0.00 H new ATOM 0 HB3 ARG A 512 10.627 -6.158 5.285 1.00 0.00 H new ATOM 0 HG2 ARG A 512 12.127 -6.398 7.070 1.00 0.00 H new ATOM 0 HG3 ARG A 512 11.188 -5.040 7.657 1.00 0.00 H new ATOM 0 HD2 ARG A 512 9.690 -6.654 8.905 1.00 0.00 H new ATOM 0 HD3 ARG A 512 10.705 -7.978 8.368 1.00 0.00 H new ATOM 0 HE ARG A 512 12.475 -6.143 9.570 1.00 0.00 H new ATOM 0 HH11 ARG A 512 9.608 -7.988 10.399 1.00 0.00 H new ATOM 0 HH12 ARG A 512 10.048 -8.153 12.102 1.00 0.00 H new ATOM 0 HH21 ARG A 512 13.028 -6.358 11.763 1.00 0.00 H new ATOM 0 HH22 ARG A 512 11.968 -7.238 12.868 1.00 0.00 H new ATOM 225 N ARG A 513 9.864 -3.676 4.811 1.00 0.00 N ATOM 226 CA ARG A 513 10.361 -2.370 4.396 1.00 0.00 C ATOM 227 C ARG A 513 9.300 -1.294 4.602 1.00 0.00 C ATOM 228 O ARG A 513 9.611 -0.170 4.992 1.00 0.00 O ATOM 229 CB ARG A 513 10.765 -2.410 2.921 1.00 0.00 C ATOM 230 CG ARG A 513 11.976 -3.329 2.748 1.00 0.00 C ATOM 231 CD ARG A 513 12.266 -3.517 1.258 1.00 0.00 C ATOM 232 NE ARG A 513 12.555 -2.230 0.635 1.00 0.00 N ATOM 233 CZ ARG A 513 12.577 -2.096 -0.688 1.00 0.00 C ATOM 234 NH1 ARG A 513 12.335 -3.127 -1.452 1.00 0.00 N ATOM 235 NH2 ARG A 513 12.840 -0.935 -1.223 1.00 0.00 N ATOM 0 H ARG A 513 9.862 -4.383 4.076 1.00 0.00 H new ATOM 0 HA ARG A 513 11.230 -2.127 5.008 1.00 0.00 H new ATOM 0 HB2 ARG A 513 9.933 -2.769 2.315 1.00 0.00 H new ATOM 0 HB3 ARG A 513 11.004 -1.406 2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 513 12.845 -2.901 3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 513 11.783 -4.294 3.216 1.00 0.00 H new ATOM 0 HD2 ARG A 513 13.113 -4.191 1.127 1.00 0.00 H new ATOM 0 HD3 ARG A 513 11.410 -3.982 0.769 1.00 0.00 H new ATOM 0 HE ARG A 513 12.743 -1.419 1.224 1.00 0.00 H new ATOM 0 HH11 ARG A 513 12.129 -4.034 -1.034 1.00 0.00 H new ATOM 0 HH12 ARG A 513 12.352 -3.025 -2.467 1.00 0.00 H new ATOM 0 HH21 ARG A 513 13.029 -0.130 -0.626 1.00 0.00 H new ATOM 0 HH22 ARG A 513 12.857 -0.833 -2.238 1.00 0.00 H new ATOM 249 N LEU A 514 8.046 -1.645 4.333 1.00 0.00 N ATOM 250 CA LEU A 514 6.947 -0.698 4.488 1.00 0.00 C ATOM 251 C LEU A 514 6.789 -0.296 5.953 1.00 0.00 C ATOM 252 O LEU A 514 6.634 0.884 6.271 1.00 0.00 O ATOM 253 CB LEU A 514 5.639 -1.325 3.970 1.00 0.00 C ATOM 254 CG LEU A 514 5.529 -1.148 2.441 1.00 0.00 C ATOM 255 CD1 LEU A 514 4.657 -2.258 1.849 1.00 0.00 C ATOM 256 CD2 LEU A 514 4.898 0.215 2.114 1.00 0.00 C ATOM 0 H LEU A 514 7.767 -2.571 4.009 1.00 0.00 H new ATOM 0 HA LEU A 514 7.172 0.196 3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 514 5.611 -2.385 4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 514 4.785 -0.857 4.459 1.00 0.00 H new ATOM 0 HG LEU A 514 6.529 -1.200 2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 514 4.584 -2.127 0.769 1.00 0.00 H new ATOM 0 HD12 LEU A 514 5.105 -3.228 2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 514 3.661 -2.211 2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 514 4.824 0.332 1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 514 3.902 0.270 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 514 5.520 1.011 2.523 1.00 0.00 H new ATOM 268 N MET A 515 6.809 -1.288 6.832 1.00 0.00 N ATOM 269 CA MET A 515 6.648 -1.036 8.258 1.00 0.00 C ATOM 270 C MET A 515 7.609 0.041 8.744 1.00 0.00 C ATOM 271 O MET A 515 7.247 0.882 9.568 1.00 0.00 O ATOM 272 CB MET A 515 6.881 -2.324 9.048 1.00 0.00 C ATOM 273 CG MET A 515 6.422 -2.125 10.494 1.00 0.00 C ATOM 274 SD MET A 515 6.533 -3.697 11.384 1.00 0.00 S ATOM 275 CE MET A 515 5.186 -3.391 12.555 1.00 0.00 C ATOM 0 H MET A 515 6.934 -2.270 6.585 1.00 0.00 H new ATOM 0 HA MET A 515 5.629 -0.685 8.421 1.00 0.00 H new ATOM 0 HB2 MET A 515 6.333 -3.148 8.591 1.00 0.00 H new ATOM 0 HB3 MET A 515 7.937 -2.592 9.024 1.00 0.00 H new ATOM 0 HG2 MET A 515 7.041 -1.373 10.983 1.00 0.00 H new ATOM 0 HG3 MET A 515 5.397 -1.755 10.514 1.00 0.00 H new ATOM 0 HE1 MET A 515 5.076 -4.251 13.215 1.00 0.00 H new ATOM 0 HE2 MET A 515 5.413 -2.505 13.148 1.00 0.00 H new ATOM 0 HE3 MET A 515 4.257 -3.232 12.007 1.00 0.00 H new ATOM 285 N THR A 516 8.835 0.012 8.233 1.00 0.00 N ATOM 286 CA THR A 516 9.844 0.994 8.625 1.00 0.00 C ATOM 287 C THR A 516 9.792 2.207 7.704 1.00 0.00 C ATOM 288 O THR A 516 10.239 3.293 8.072 1.00 0.00 O ATOM 289 CB THR A 516 11.235 0.361 8.558 1.00 0.00 C ATOM 290 OG1 THR A 516 11.534 0.023 7.211 1.00 0.00 O ATOM 291 CG2 THR A 516 11.267 -0.900 9.422 1.00 0.00 C ATOM 0 H THR A 516 9.155 -0.675 7.551 1.00 0.00 H new ATOM 0 HA THR A 516 9.638 1.317 9.646 1.00 0.00 H new ATOM 0 HB THR A 516 11.975 1.070 8.929 1.00 0.00 H new ATOM 0 HG1 THR A 516 10.707 0.015 6.685 1.00 0.00 H new ATOM 0 HG21 THR A 516 12.259 -1.350 9.373 1.00 0.00 H new ATOM 0 HG22 THR A 516 11.038 -0.639 10.455 1.00 0.00 H new ATOM 0 HG23 THR A 516 10.528 -1.612 9.055 1.00 0.00 H new ATOM 299 N LEU A 517 9.256 2.015 6.505 1.00 0.00 N ATOM 300 CA LEU A 517 9.166 3.108 5.543 1.00 0.00 C ATOM 301 C LEU A 517 8.466 4.311 6.167 1.00 0.00 C ATOM 302 O LEU A 517 7.451 4.165 6.845 1.00 0.00 O ATOM 303 CB LEU A 517 8.404 2.650 4.297 1.00 0.00 C ATOM 304 CG LEU A 517 8.389 3.759 3.233 1.00 0.00 C ATOM 305 CD1 LEU A 517 9.822 4.077 2.767 1.00 0.00 C ATOM 306 CD2 LEU A 517 7.554 3.284 2.040 1.00 0.00 C ATOM 0 H LEU A 517 8.881 1.125 6.178 1.00 0.00 H new ATOM 0 HA LEU A 517 10.176 3.401 5.256 1.00 0.00 H new ATOM 0 HB2 LEU A 517 8.870 1.753 3.889 1.00 0.00 H new ATOM 0 HB3 LEU A 517 7.382 2.384 4.567 1.00 0.00 H new ATOM 0 HG LEU A 517 7.956 4.664 3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 517 9.793 4.864 2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 517 10.416 4.411 3.618 1.00 0.00 H new ATOM 0 HD13 LEU A 517 10.273 3.182 2.339 1.00 0.00 H new ATOM 0 HD21 LEU A 517 7.535 4.062 1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 517 7.996 2.378 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 517 6.536 3.073 2.369 1.00 0.00 H new ATOM 318 N ARG A 518 9.015 5.500 5.927 1.00 0.00 N ATOM 319 CA ARG A 518 8.438 6.733 6.466 1.00 0.00 C ATOM 320 C ARG A 518 8.424 7.820 5.394 1.00 0.00 C ATOM 321 O ARG A 518 8.043 8.961 5.655 1.00 0.00 O ATOM 322 CB ARG A 518 9.254 7.203 7.682 1.00 0.00 C ATOM 323 CG ARG A 518 8.404 8.126 8.580 1.00 0.00 C ATOM 324 CD ARG A 518 7.600 7.294 9.587 1.00 0.00 C ATOM 325 NE ARG A 518 8.477 6.796 10.641 1.00 0.00 N ATOM 326 CZ ARG A 518 8.013 6.011 11.607 1.00 0.00 C ATOM 327 NH1 ARG A 518 6.752 5.675 11.624 1.00 0.00 N ATOM 328 NH2 ARG A 518 8.816 5.578 12.538 1.00 0.00 N ATOM 0 H ARG A 518 9.855 5.637 5.365 1.00 0.00 H new ATOM 0 HA ARG A 518 7.413 6.536 6.779 1.00 0.00 H new ATOM 0 HB2 ARG A 518 9.593 6.340 8.255 1.00 0.00 H new ATOM 0 HB3 ARG A 518 10.145 7.733 7.346 1.00 0.00 H new ATOM 0 HG2 ARG A 518 9.051 8.826 9.110 1.00 0.00 H new ATOM 0 HG3 ARG A 518 7.727 8.720 7.966 1.00 0.00 H new ATOM 0 HD2 ARG A 518 6.806 7.902 10.021 1.00 0.00 H new ATOM 0 HD3 ARG A 518 7.119 6.458 9.078 1.00 0.00 H new ATOM 0 HE ARG A 518 9.464 7.055 10.636 1.00 0.00 H new ATOM 0 HH11 ARG A 518 6.124 6.015 10.896 1.00 0.00 H new ATOM 0 HH12 ARG A 518 6.395 5.072 12.365 1.00 0.00 H new ATOM 0 HH21 ARG A 518 9.801 5.842 12.525 1.00 0.00 H new ATOM 0 HH22 ARG A 518 8.459 4.975 13.279 1.00 0.00 H new ATOM 342 N GLU A 519 8.840 7.454 4.187 1.00 0.00 N ATOM 343 CA GLU A 519 8.869 8.403 3.080 1.00 0.00 C ATOM 344 C GLU A 519 7.451 8.705 2.606 1.00 0.00 C ATOM 345 O GLU A 519 6.959 8.095 1.656 1.00 0.00 O ATOM 346 CB GLU A 519 9.694 7.829 1.922 1.00 0.00 C ATOM 347 CG GLU A 519 10.118 8.959 0.976 1.00 0.00 C ATOM 348 CD GLU A 519 11.287 9.734 1.577 1.00 0.00 C ATOM 349 OE1 GLU A 519 11.035 10.625 2.371 1.00 0.00 O ATOM 350 OE2 GLU A 519 12.416 9.425 1.232 1.00 0.00 O ATOM 0 H GLU A 519 9.160 6.515 3.951 1.00 0.00 H new ATOM 0 HA GLU A 519 9.330 9.329 3.424 1.00 0.00 H new ATOM 0 HB2 GLU A 519 10.575 7.317 2.310 1.00 0.00 H new ATOM 0 HB3 GLU A 519 9.108 7.088 1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 519 10.404 8.546 0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 519 9.278 9.631 0.800 1.00 0.00 H new ATOM 357 N ARG A 520 6.796 9.646 3.279 1.00 0.00 N ATOM 358 CA ARG A 520 5.430 10.021 2.928 1.00 0.00 C ATOM 359 C ARG A 520 5.258 10.116 1.415 1.00 0.00 C ATOM 360 O ARG A 520 4.168 9.884 0.891 1.00 0.00 O ATOM 361 CB ARG A 520 5.077 11.366 3.566 1.00 0.00 C ATOM 362 CG ARG A 520 5.518 11.369 5.030 1.00 0.00 C ATOM 363 CD ARG A 520 4.873 12.550 5.757 1.00 0.00 C ATOM 364 NE ARG A 520 5.526 12.770 7.042 1.00 0.00 N ATOM 365 CZ ARG A 520 5.371 11.913 8.046 1.00 0.00 C ATOM 366 NH1 ARG A 520 4.627 10.853 7.891 1.00 0.00 N ATOM 367 NH2 ARG A 520 5.965 12.133 9.188 1.00 0.00 N ATOM 0 H ARG A 520 7.187 10.161 4.068 1.00 0.00 H new ATOM 0 HA ARG A 520 4.761 9.248 3.305 1.00 0.00 H new ATOM 0 HB2 ARG A 520 5.567 12.176 3.026 1.00 0.00 H new ATOM 0 HB3 ARG A 520 4.003 11.542 3.498 1.00 0.00 H new ATOM 0 HG2 ARG A 520 5.230 10.433 5.509 1.00 0.00 H new ATOM 0 HG3 ARG A 520 6.604 11.439 5.093 1.00 0.00 H new ATOM 0 HD2 ARG A 520 4.949 13.448 5.144 1.00 0.00 H new ATOM 0 HD3 ARG A 520 3.811 12.356 5.909 1.00 0.00 H new ATOM 0 HE ARG A 520 6.111 13.595 7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 520 4.164 10.681 6.999 1.00 0.00 H new ATOM 0 HH12 ARG A 520 4.509 10.196 8.662 1.00 0.00 H new ATOM 0 HH21 ARG A 520 6.547 12.962 9.309 1.00 0.00 H new ATOM 0 HH22 ARG A 520 5.847 11.476 9.959 1.00 0.00 H new ATOM 381 N HIS A 521 6.334 10.462 0.716 1.00 0.00 N ATOM 382 CA HIS A 521 6.276 10.585 -0.734 1.00 0.00 C ATOM 383 C HIS A 521 5.725 9.308 -1.360 1.00 0.00 C ATOM 384 O HIS A 521 4.880 9.362 -2.252 1.00 0.00 O ATOM 385 CB HIS A 521 7.669 10.876 -1.296 1.00 0.00 C ATOM 386 CG HIS A 521 7.552 11.324 -2.727 1.00 0.00 C ATOM 387 ND1 HIS A 521 6.551 10.862 -3.567 1.00 0.00 N ATOM 388 CD2 HIS A 521 8.302 12.191 -3.481 1.00 0.00 C ATOM 389 CE1 HIS A 521 6.724 11.449 -4.766 1.00 0.00 C ATOM 390 NE2 HIS A 521 7.778 12.268 -4.768 1.00 0.00 N ATOM 0 H HIS A 521 7.247 10.660 1.126 1.00 0.00 H new ATOM 0 HA HIS A 521 5.610 11.412 -0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 521 8.158 11.648 -0.702 1.00 0.00 H new ATOM 0 HB3 HIS A 521 8.291 9.983 -1.234 1.00 0.00 H new ATOM 0 HD1 HIS A 521 5.817 10.198 -3.321 1.00 0.00 H new ATOM 0 HD2 HIS A 521 9.168 12.732 -3.129 1.00 0.00 H new ATOM 0 HE1 HIS A 521 6.088 11.278 -5.622 1.00 0.00 H new ATOM 399 N ILE A 522 6.202 8.159 -0.885 1.00 0.00 N ATOM 400 CA ILE A 522 5.742 6.875 -1.409 1.00 0.00 C ATOM 401 C ILE A 522 4.398 6.498 -0.777 1.00 0.00 C ATOM 402 O ILE A 522 3.444 6.162 -1.480 1.00 0.00 O ATOM 403 CB ILE A 522 6.806 5.788 -1.133 1.00 0.00 C ATOM 404 CG1 ILE A 522 7.900 5.845 -2.209 1.00 0.00 C ATOM 405 CG2 ILE A 522 6.166 4.396 -1.152 1.00 0.00 C ATOM 406 CD1 ILE A 522 8.433 7.271 -2.332 1.00 0.00 C ATOM 0 H ILE A 522 6.901 8.091 -0.145 1.00 0.00 H new ATOM 0 HA ILE A 522 5.599 6.955 -2.487 1.00 0.00 H new ATOM 0 HB ILE A 522 7.240 5.973 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 522 8.712 5.165 -1.951 1.00 0.00 H new ATOM 0 HG13 ILE A 522 7.498 5.514 -3.167 1.00 0.00 H new ATOM 0 HG21 ILE A 522 6.929 3.642 -0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 522 5.394 4.340 -0.384 1.00 0.00 H new ATOM 0 HG23 ILE A 522 5.719 4.214 -2.129 1.00 0.00 H new ATOM 0 HD11 ILE A 522 9.209 7.305 -3.097 1.00 0.00 H new ATOM 0 HD12 ILE A 522 7.619 7.941 -2.611 1.00 0.00 H new ATOM 0 HD13 ILE A 522 8.852 7.587 -1.376 1.00 0.00 H new ATOM 418 N LEU A 523 4.331 6.558 0.549 1.00 0.00 N ATOM 419 CA LEU A 523 3.100 6.222 1.260 1.00 0.00 C ATOM 420 C LEU A 523 1.903 6.890 0.593 1.00 0.00 C ATOM 421 O LEU A 523 0.788 6.386 0.660 1.00 0.00 O ATOM 422 CB LEU A 523 3.183 6.678 2.721 1.00 0.00 C ATOM 423 CG LEU A 523 4.542 6.298 3.314 1.00 0.00 C ATOM 424 CD1 LEU A 523 4.541 6.595 4.814 1.00 0.00 C ATOM 425 CD2 LEU A 523 4.805 4.805 3.089 1.00 0.00 C ATOM 0 H LEU A 523 5.107 6.834 1.150 1.00 0.00 H new ATOM 0 HA LEU A 523 2.975 5.140 1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 523 3.040 7.757 2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 523 2.383 6.217 3.300 1.00 0.00 H new ATOM 0 HG LEU A 523 5.325 6.879 2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 523 5.508 6.325 5.239 1.00 0.00 H new ATOM 0 HD12 LEU A 523 4.358 7.657 4.974 1.00 0.00 H new ATOM 0 HD13 LEU A 523 3.757 6.014 5.299 1.00 0.00 H new ATOM 0 HD21 LEU A 523 5.773 4.538 3.512 1.00 0.00 H new ATOM 0 HD22 LEU A 523 4.023 4.221 3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 523 4.806 4.593 2.020 1.00 0.00 H new ATOM 437 N GLN A 524 2.131 8.027 -0.048 1.00 0.00 N ATOM 438 CA GLN A 524 1.040 8.738 -0.708 1.00 0.00 C ATOM 439 C GLN A 524 0.715 8.098 -2.054 1.00 0.00 C ATOM 440 O GLN A 524 -0.452 7.923 -2.405 1.00 0.00 O ATOM 441 CB GLN A 524 1.419 10.205 -0.914 1.00 0.00 C ATOM 442 CG GLN A 524 1.387 10.938 0.429 1.00 0.00 C ATOM 443 CD GLN A 524 2.114 12.273 0.313 1.00 0.00 C ATOM 444 OE1 GLN A 524 1.481 13.329 0.324 1.00 0.00 O ATOM 445 NE2 GLN A 524 3.413 12.289 0.199 1.00 0.00 N ATOM 0 H GLN A 524 3.045 8.473 -0.126 1.00 0.00 H new ATOM 0 HA GLN A 524 0.158 8.678 -0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 524 2.414 10.276 -1.354 1.00 0.00 H new ATOM 0 HB3 GLN A 524 0.727 10.675 -1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 524 0.355 11.103 0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 524 1.856 10.325 1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 524 3.935 11.413 0.190 1.00 0.00 H new ATOM 0 HE22 GLN A 524 3.907 13.178 0.119 1.00 0.00 H new ATOM 454 N GLN A 525 1.756 7.752 -2.800 1.00 0.00 N ATOM 455 CA GLN A 525 1.576 7.133 -4.107 1.00 0.00 C ATOM 456 C GLN A 525 0.895 5.776 -3.973 1.00 0.00 C ATOM 457 O GLN A 525 -0.117 5.509 -4.619 1.00 0.00 O ATOM 458 CB GLN A 525 2.938 6.940 -4.779 1.00 0.00 C ATOM 459 CG GLN A 525 3.652 8.291 -4.926 1.00 0.00 C ATOM 460 CD GLN A 525 3.143 9.027 -6.162 1.00 0.00 C ATOM 461 OE1 GLN A 525 2.860 8.403 -7.185 1.00 0.00 O ATOM 462 NE2 GLN A 525 3.010 10.325 -6.130 1.00 0.00 N ATOM 0 H GLN A 525 2.729 7.888 -2.525 1.00 0.00 H new ATOM 0 HA GLN A 525 0.949 7.788 -4.711 1.00 0.00 H new ATOM 0 HB2 GLN A 525 3.550 6.259 -4.188 1.00 0.00 H new ATOM 0 HB3 GLN A 525 2.807 6.481 -5.759 1.00 0.00 H new ATOM 0 HG2 GLN A 525 3.482 8.898 -4.037 1.00 0.00 H new ATOM 0 HG3 GLN A 525 4.728 8.135 -5.005 1.00 0.00 H new ATOM 0 HE21 GLN A 525 3.245 10.841 -5.282 1.00 0.00 H new ATOM 0 HE22 GLN A 525 2.671 10.823 -6.953 1.00 0.00 H new ATOM 471 N ILE A 526 1.463 4.926 -3.128 1.00 0.00 N ATOM 472 CA ILE A 526 0.915 3.593 -2.907 1.00 0.00 C ATOM 473 C ILE A 526 -0.541 3.677 -2.457 1.00 0.00 C ATOM 474 O ILE A 526 -1.433 3.132 -3.108 1.00 0.00 O ATOM 475 CB ILE A 526 1.761 2.865 -1.853 1.00 0.00 C ATOM 476 CG1 ILE A 526 3.113 2.499 -2.480 1.00 0.00 C ATOM 477 CG2 ILE A 526 1.040 1.591 -1.373 1.00 0.00 C ATOM 478 CD1 ILE A 526 4.077 2.003 -1.401 1.00 0.00 C ATOM 0 H ILE A 526 2.301 5.134 -2.585 1.00 0.00 H new ATOM 0 HA ILE A 526 0.945 3.035 -3.843 1.00 0.00 H new ATOM 0 HB ILE A 526 1.913 3.515 -0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 526 2.974 1.727 -3.237 1.00 0.00 H new ATOM 0 HG13 ILE A 526 3.536 3.368 -2.984 1.00 0.00 H new ATOM 0 HG21 ILE A 526 1.652 1.086 -0.626 1.00 0.00 H new ATOM 0 HG22 ILE A 526 0.080 1.860 -0.933 1.00 0.00 H new ATOM 0 HG23 ILE A 526 0.877 0.924 -2.220 1.00 0.00 H new ATOM 0 HD11 ILE A 526 5.033 1.746 -1.857 1.00 0.00 H new ATOM 0 HD12 ILE A 526 4.228 2.788 -0.659 1.00 0.00 H new ATOM 0 HD13 ILE A 526 3.658 1.121 -0.916 1.00 0.00 H new ATOM 490 N VAL A 527 -0.773 4.342 -1.330 1.00 0.00 N ATOM 491 CA VAL A 527 -2.125 4.466 -0.794 1.00 0.00 C ATOM 492 C VAL A 527 -3.129 4.743 -1.915 1.00 0.00 C ATOM 493 O VAL A 527 -4.080 3.988 -2.110 1.00 0.00 O ATOM 494 CB VAL A 527 -2.171 5.595 0.247 1.00 0.00 C ATOM 495 CG1 VAL A 527 -3.623 5.898 0.634 1.00 0.00 C ATOM 496 CG2 VAL A 527 -1.392 5.173 1.504 1.00 0.00 C ATOM 0 H VAL A 527 -0.050 4.800 -0.774 1.00 0.00 H new ATOM 0 HA VAL A 527 -2.397 3.525 -0.316 1.00 0.00 H new ATOM 0 HB VAL A 527 -1.719 6.488 -0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 527 -3.643 6.700 1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 527 -4.179 6.206 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 527 -4.081 5.004 1.057 1.00 0.00 H new ATOM 0 HG21 VAL A 527 -1.427 5.976 2.240 1.00 0.00 H new ATOM 0 HG22 VAL A 527 -1.842 4.274 1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 527 -0.355 4.969 1.238 1.00 0.00 H new ATOM 506 N ASN A 528 -2.910 5.832 -2.645 1.00 0.00 N ATOM 507 CA ASN A 528 -3.801 6.197 -3.740 1.00 0.00 C ATOM 508 C ASN A 528 -3.813 5.122 -4.823 1.00 0.00 C ATOM 509 O ASN A 528 -4.755 5.033 -5.608 1.00 0.00 O ATOM 510 CB ASN A 528 -3.353 7.527 -4.350 1.00 0.00 C ATOM 511 CG ASN A 528 -4.328 7.957 -5.442 1.00 0.00 C ATOM 512 OD1 ASN A 528 -3.907 8.376 -6.520 1.00 0.00 O ATOM 513 ND2 ASN A 528 -5.612 7.874 -5.226 1.00 0.00 N ATOM 0 H ASN A 528 -2.130 6.473 -2.500 1.00 0.00 H new ATOM 0 HA ASN A 528 -4.809 6.293 -3.338 1.00 0.00 H new ATOM 0 HB2 ASN A 528 -3.301 8.292 -3.576 1.00 0.00 H new ATOM 0 HB3 ASN A 528 -2.350 7.426 -4.766 1.00 0.00 H new ATOM 0 HD21 ASN A 528 -6.271 8.157 -5.952 1.00 0.00 H new ATOM 0 HD22 ASN A 528 -5.957 7.526 -4.331 1.00 0.00 H new ATOM 520 N LEU A 529 -2.759 4.310 -4.872 1.00 0.00 N ATOM 521 CA LEU A 529 -2.669 3.256 -5.879 1.00 0.00 C ATOM 522 C LEU A 529 -3.707 2.172 -5.606 1.00 0.00 C ATOM 523 O LEU A 529 -4.578 1.910 -6.435 1.00 0.00 O ATOM 524 CB LEU A 529 -1.250 2.656 -5.872 1.00 0.00 C ATOM 525 CG LEU A 529 -0.907 2.023 -7.234 1.00 0.00 C ATOM 526 CD1 LEU A 529 -1.961 0.974 -7.604 1.00 0.00 C ATOM 527 CD2 LEU A 529 -0.829 3.103 -8.337 1.00 0.00 C ATOM 0 H LEU A 529 -1.964 4.360 -4.234 1.00 0.00 H new ATOM 0 HA LEU A 529 -2.870 3.682 -6.862 1.00 0.00 H new ATOM 0 HB2 LEU A 529 -0.524 3.434 -5.636 1.00 0.00 H new ATOM 0 HB3 LEU A 529 -1.175 1.902 -5.088 1.00 0.00 H new ATOM 0 HG LEU A 529 0.067 1.541 -7.154 1.00 0.00 H new ATOM 0 HD11 LEU A 529 -1.711 0.531 -8.568 1.00 0.00 H new ATOM 0 HD12 LEU A 529 -1.982 0.195 -6.842 1.00 0.00 H new ATOM 0 HD13 LEU A 529 -2.940 1.448 -7.666 1.00 0.00 H new ATOM 0 HD21 LEU A 529 -0.586 2.633 -9.290 1.00 0.00 H new ATOM 0 HD22 LEU A 529 -1.790 3.611 -8.418 1.00 0.00 H new ATOM 0 HD23 LEU A 529 -0.056 3.828 -8.082 1.00 0.00 H new ATOM 539 N ILE A 530 -3.598 1.535 -4.449 1.00 0.00 N ATOM 540 CA ILE A 530 -4.523 0.468 -4.097 1.00 0.00 C ATOM 541 C ILE A 530 -5.924 1.023 -3.871 1.00 0.00 C ATOM 542 O ILE A 530 -6.899 0.498 -4.405 1.00 0.00 O ATOM 543 CB ILE A 530 -4.015 -0.289 -2.863 1.00 0.00 C ATOM 544 CG1 ILE A 530 -3.981 0.642 -1.627 1.00 0.00 C ATOM 545 CG2 ILE A 530 -2.600 -0.797 -3.163 1.00 0.00 C ATOM 546 CD1 ILE A 530 -5.302 0.571 -0.834 1.00 0.00 C ATOM 0 H ILE A 530 -2.887 1.735 -3.745 1.00 0.00 H new ATOM 0 HA ILE A 530 -4.578 -0.237 -4.927 1.00 0.00 H new ATOM 0 HB ILE A 530 -4.684 -1.121 -2.643 1.00 0.00 H new ATOM 0 HG12 ILE A 530 -3.150 0.360 -0.980 1.00 0.00 H new ATOM 0 HG13 ILE A 530 -3.802 1.668 -1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 530 -2.217 -1.339 -2.298 1.00 0.00 H new ATOM 0 HG22 ILE A 530 -2.628 -1.462 -4.026 1.00 0.00 H new ATOM 0 HG23 ILE A 530 -1.948 0.049 -3.378 1.00 0.00 H new ATOM 0 HD11 ILE A 530 -5.245 1.236 0.028 1.00 0.00 H new ATOM 0 HD12 ILE A 530 -6.128 0.877 -1.475 1.00 0.00 H new ATOM 0 HD13 ILE A 530 -5.467 -0.451 -0.493 1.00 0.00 H new ATOM 558 N GLU A 531 -6.020 2.092 -3.078 1.00 0.00 N ATOM 559 CA GLU A 531 -7.314 2.711 -2.797 1.00 0.00 C ATOM 560 C GLU A 531 -8.159 2.743 -4.068 1.00 0.00 C ATOM 561 O GLU A 531 -9.350 2.432 -4.048 1.00 0.00 O ATOM 562 CB GLU A 531 -7.118 4.136 -2.266 1.00 0.00 C ATOM 563 CG GLU A 531 -8.423 4.652 -1.648 1.00 0.00 C ATOM 564 CD GLU A 531 -9.451 4.924 -2.740 1.00 0.00 C ATOM 565 OE1 GLU A 531 -9.044 5.254 -3.841 1.00 0.00 O ATOM 566 OE2 GLU A 531 -10.633 4.799 -2.460 1.00 0.00 O ATOM 0 H GLU A 531 -5.225 2.542 -2.624 1.00 0.00 H new ATOM 0 HA GLU A 531 -7.828 2.122 -2.038 1.00 0.00 H new ATOM 0 HB2 GLU A 531 -6.323 4.148 -1.520 1.00 0.00 H new ATOM 0 HB3 GLU A 531 -6.805 4.795 -3.076 1.00 0.00 H new ATOM 0 HG2 GLU A 531 -8.815 3.918 -0.944 1.00 0.00 H new ATOM 0 HG3 GLU A 531 -8.231 5.565 -1.084 1.00 0.00 H new ATOM 573 N GLU A 532 -7.519 3.107 -5.177 1.00 0.00 N ATOM 574 CA GLU A 532 -8.202 3.159 -6.462 1.00 0.00 C ATOM 575 C GLU A 532 -8.701 1.769 -6.843 1.00 0.00 C ATOM 576 O GLU A 532 -9.821 1.609 -7.330 1.00 0.00 O ATOM 577 CB GLU A 532 -7.246 3.686 -7.542 1.00 0.00 C ATOM 578 CG GLU A 532 -7.087 5.200 -7.392 1.00 0.00 C ATOM 579 CD GLU A 532 -5.901 5.691 -8.215 1.00 0.00 C ATOM 580 OE1 GLU A 532 -5.034 4.884 -8.510 1.00 0.00 O ATOM 581 OE2 GLU A 532 -5.875 6.868 -8.538 1.00 0.00 O ATOM 0 H GLU A 532 -6.534 3.369 -5.209 1.00 0.00 H new ATOM 0 HA GLU A 532 -9.055 3.833 -6.383 1.00 0.00 H new ATOM 0 HB2 GLU A 532 -6.276 3.198 -7.453 1.00 0.00 H new ATOM 0 HB3 GLU A 532 -7.633 3.447 -8.533 1.00 0.00 H new ATOM 0 HG2 GLU A 532 -7.998 5.702 -7.718 1.00 0.00 H new ATOM 0 HG3 GLU A 532 -6.941 5.455 -6.342 1.00 0.00 H new ATOM 588 N THR A 533 -7.856 0.764 -6.615 1.00 0.00 N ATOM 589 CA THR A 533 -8.210 -0.615 -6.933 1.00 0.00 C ATOM 590 C THR A 533 -9.289 -1.122 -5.983 1.00 0.00 C ATOM 591 O THR A 533 -10.324 -1.631 -6.408 1.00 0.00 O ATOM 592 CB THR A 533 -6.975 -1.515 -6.835 1.00 0.00 C ATOM 593 OG1 THR A 533 -6.524 -1.559 -5.490 1.00 0.00 O ATOM 594 CG2 THR A 533 -5.867 -0.962 -7.731 1.00 0.00 C ATOM 0 H THR A 533 -6.926 0.880 -6.213 1.00 0.00 H new ATOM 0 HA THR A 533 -8.594 -0.643 -7.953 1.00 0.00 H new ATOM 0 HB THR A 533 -7.234 -2.522 -7.161 1.00 0.00 H new ATOM 0 HG1 THR A 533 -6.733 -0.710 -5.047 1.00 0.00 H new ATOM 0 HG21 THR A 533 -4.988 -1.603 -7.661 1.00 0.00 H new ATOM 0 HG22 THR A 533 -6.214 -0.934 -8.764 1.00 0.00 H new ATOM 0 HG23 THR A 533 -5.607 0.046 -7.408 1.00 0.00 H new ATOM 602 N GLY A 534 -9.015 -0.989 -4.683 1.00 0.00 N ATOM 603 CA GLY A 534 -9.925 -1.433 -3.642 1.00 0.00 C ATOM 604 C GLY A 534 -9.185 -2.335 -2.664 1.00 0.00 C ATOM 605 O GLY A 534 -7.965 -2.252 -2.520 1.00 0.00 O ATOM 0 H GLY A 534 -8.155 -0.570 -4.330 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.339 -0.573 -3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -10.764 -1.970 -4.084 1.00 0.00 H new ATOM 609 N HIS A 535 -9.935 -3.196 -2.011 1.00 0.00 N ATOM 610 CA HIS A 535 -9.368 -4.135 -1.049 1.00 0.00 C ATOM 611 C HIS A 535 -8.701 -3.407 0.116 1.00 0.00 C ATOM 612 O HIS A 535 -7.509 -3.586 0.367 1.00 0.00 O ATOM 613 CB HIS A 535 -8.352 -5.040 -1.738 1.00 0.00 C ATOM 614 CG HIS A 535 -8.925 -5.553 -3.031 1.00 0.00 C ATOM 615 ND1 HIS A 535 -9.175 -4.722 -4.112 1.00 0.00 N ATOM 616 CD2 HIS A 535 -9.301 -6.813 -3.431 1.00 0.00 C ATOM 617 CE1 HIS A 535 -9.679 -5.483 -5.100 1.00 0.00 C ATOM 618 NE2 HIS A 535 -9.778 -6.765 -4.737 1.00 0.00 N ATOM 0 H HIS A 535 -10.946 -3.270 -2.125 1.00 0.00 H new ATOM 0 HA HIS A 535 -10.185 -4.737 -0.651 1.00 0.00 H new ATOM 0 HB2 HIS A 535 -7.431 -4.489 -1.930 1.00 0.00 H new ATOM 0 HB3 HIS A 535 -8.094 -5.875 -1.087 1.00 0.00 H new ATOM 0 HD2 HIS A 535 -9.236 -7.704 -2.824 1.00 0.00 H new ATOM 0 HE1 HIS A 535 -9.968 -5.104 -6.069 1.00 0.00 H new ATOM 0 HE2 HIS A 535 -10.128 -7.542 -5.297 1.00 0.00 H new ATOM 627 N PHE A 536 -9.469 -2.589 0.825 1.00 0.00 N ATOM 628 CA PHE A 536 -8.940 -1.840 1.968 1.00 0.00 C ATOM 629 C PHE A 536 -10.032 -1.644 3.009 1.00 0.00 C ATOM 630 O PHE A 536 -11.223 -1.691 2.697 1.00 0.00 O ATOM 631 CB PHE A 536 -8.415 -0.477 1.506 1.00 0.00 C ATOM 632 CG PHE A 536 -9.560 0.360 0.982 1.00 0.00 C ATOM 633 CD1 PHE A 536 -10.402 1.032 1.877 1.00 0.00 C ATOM 634 CD2 PHE A 536 -9.778 0.466 -0.397 1.00 0.00 C ATOM 635 CE1 PHE A 536 -11.461 1.809 1.393 1.00 0.00 C ATOM 636 CE2 PHE A 536 -10.838 1.244 -0.880 1.00 0.00 C ATOM 637 CZ PHE A 536 -11.678 1.916 0.014 1.00 0.00 C ATOM 0 H PHE A 536 -10.457 -2.425 0.633 1.00 0.00 H new ATOM 0 HA PHE A 536 -8.120 -2.405 2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 536 -7.927 0.035 2.335 1.00 0.00 H new ATOM 0 HB3 PHE A 536 -7.664 -0.611 0.728 1.00 0.00 H new ATOM 0 HD1 PHE A 536 -10.234 0.951 2.941 1.00 0.00 H new ATOM 0 HD2 PHE A 536 -9.129 -0.052 -1.088 1.00 0.00 H new ATOM 0 HE1 PHE A 536 -12.111 2.326 2.083 1.00 0.00 H new ATOM 0 HE2 PHE A 536 -11.007 1.325 -1.944 1.00 0.00 H new ATOM 0 HZ PHE A 536 -12.494 2.517 -0.359 1.00 0.00 H new ATOM 647 N HIS A 537 -9.610 -1.409 4.251 1.00 0.00 N ATOM 648 CA HIS A 537 -10.543 -1.187 5.356 1.00 0.00 C ATOM 649 C HIS A 537 -10.078 -0.005 6.206 1.00 0.00 C ATOM 650 O HIS A 537 -9.282 -0.169 7.131 1.00 0.00 O ATOM 651 CB HIS A 537 -10.627 -2.448 6.224 1.00 0.00 C ATOM 652 CG HIS A 537 -10.619 -3.663 5.340 1.00 0.00 C ATOM 653 ND1 HIS A 537 -11.432 -3.770 4.222 1.00 0.00 N ATOM 654 CD2 HIS A 537 -9.900 -4.832 5.392 1.00 0.00 C ATOM 655 CE1 HIS A 537 -11.185 -4.965 3.653 1.00 0.00 C ATOM 656 NE2 HIS A 537 -10.259 -5.652 4.327 1.00 0.00 N ATOM 0 H HIS A 537 -8.626 -1.367 4.518 1.00 0.00 H new ATOM 0 HA HIS A 537 -11.529 -0.964 4.948 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -9.786 -2.483 6.917 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -11.535 -2.429 6.826 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -12.096 -3.071 3.891 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -9.167 -5.078 6.146 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -11.676 -5.324 2.761 1.00 0.00 H new ATOM 665 N ILE A 538 -10.592 1.184 5.894 1.00 0.00 N ATOM 666 CA ILE A 538 -10.238 2.390 6.645 1.00 0.00 C ATOM 667 C ILE A 538 -11.258 2.618 7.756 1.00 0.00 C ATOM 668 O ILE A 538 -12.465 2.590 7.518 1.00 0.00 O ATOM 669 CB ILE A 538 -10.212 3.605 5.708 1.00 0.00 C ATOM 670 CG1 ILE A 538 -9.055 3.460 4.715 1.00 0.00 C ATOM 671 CG2 ILE A 538 -10.016 4.884 6.527 1.00 0.00 C ATOM 672 CD1 ILE A 538 -9.187 4.512 3.610 1.00 0.00 C ATOM 0 H ILE A 538 -11.251 1.339 5.131 1.00 0.00 H new ATOM 0 HA ILE A 538 -9.248 2.260 7.083 1.00 0.00 H new ATOM 0 HB ILE A 538 -11.156 3.661 5.166 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -8.103 3.579 5.232 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -9.059 2.460 4.281 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -9.998 5.745 5.859 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -10.837 4.992 7.235 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -9.073 4.827 7.071 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.362 4.405 2.906 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -10.132 4.372 3.085 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -9.161 5.508 4.051 1.00 0.00 H new ATOM 684 N THR A 539 -10.766 2.835 8.973 1.00 0.00 N ATOM 685 CA THR A 539 -11.645 3.059 10.121 1.00 0.00 C ATOM 686 C THR A 539 -10.984 3.993 11.127 1.00 0.00 C ATOM 687 O THR A 539 -9.801 4.311 11.009 1.00 0.00 O ATOM 688 CB THR A 539 -11.966 1.724 10.797 1.00 0.00 C ATOM 689 OG1 THR A 539 -12.916 1.936 11.833 1.00 0.00 O ATOM 690 CG2 THR A 539 -10.689 1.128 11.386 1.00 0.00 C ATOM 0 H THR A 539 -9.770 2.861 9.191 1.00 0.00 H new ATOM 0 HA THR A 539 -12.567 3.520 9.766 1.00 0.00 H new ATOM 0 HB THR A 539 -12.379 1.034 10.061 1.00 0.00 H new ATOM 0 HG1 THR A 539 -12.447 2.102 12.678 1.00 0.00 H new ATOM 0 HG21 THR A 539 -10.919 0.177 11.867 1.00 0.00 H new ATOM 0 HG22 THR A 539 -9.963 0.965 10.590 1.00 0.00 H new ATOM 0 HG23 THR A 539 -10.272 1.816 12.122 1.00 0.00 H new ATOM 698 N ASN A 540 -11.758 4.437 12.118 1.00 0.00 N ATOM 699 CA ASN A 540 -11.240 5.342 13.138 1.00 0.00 C ATOM 700 C ASN A 540 -10.356 6.404 12.496 1.00 0.00 C ATOM 701 O ASN A 540 -10.850 7.376 11.925 1.00 0.00 O ATOM 702 CB ASN A 540 -10.434 4.555 14.173 1.00 0.00 C ATOM 703 CG ASN A 540 -11.348 3.590 14.922 1.00 0.00 C ATOM 704 OD1 ASN A 540 -11.830 2.616 14.344 1.00 0.00 O ATOM 705 ND2 ASN A 540 -11.618 3.806 16.180 1.00 0.00 N ATOM 0 H ASN A 540 -12.740 4.185 12.234 1.00 0.00 H new ATOM 0 HA ASN A 540 -12.079 5.831 13.633 1.00 0.00 H new ATOM 0 HB2 ASN A 540 -9.634 4.003 13.680 1.00 0.00 H new ATOM 0 HB3 ASN A 540 -9.961 5.241 14.876 1.00 0.00 H new ATOM 0 HD21 ASN A 540 -12.230 3.167 16.687 1.00 0.00 H new ATOM 0 HD22 ASN A 540 -11.217 4.614 16.656 1.00 0.00 H new ATOM 712 N THR A 541 -9.047 6.197 12.575 1.00 0.00 N ATOM 713 CA THR A 541 -8.096 7.129 11.978 1.00 0.00 C ATOM 714 C THR A 541 -6.816 6.396 11.591 1.00 0.00 C ATOM 715 O THR A 541 -5.794 6.520 12.263 1.00 0.00 O ATOM 716 CB THR A 541 -7.764 8.246 12.968 1.00 0.00 C ATOM 717 OG1 THR A 541 -7.282 7.677 14.177 1.00 0.00 O ATOM 718 CG2 THR A 541 -9.019 9.069 13.255 1.00 0.00 C ATOM 0 H THR A 541 -8.621 5.397 13.043 1.00 0.00 H new ATOM 0 HA THR A 541 -8.546 7.562 11.085 1.00 0.00 H new ATOM 0 HB THR A 541 -6.999 8.894 12.540 1.00 0.00 H new ATOM 0 HG1 THR A 541 -6.457 7.179 13.998 1.00 0.00 H new ATOM 0 HG21 THR A 541 -8.779 9.864 13.961 1.00 0.00 H new ATOM 0 HG22 THR A 541 -9.387 9.506 12.327 1.00 0.00 H new ATOM 0 HG23 THR A 541 -9.787 8.424 13.682 1.00 0.00 H new ATOM 726 N THR A 542 -6.883 5.643 10.498 1.00 0.00 N ATOM 727 CA THR A 542 -5.725 4.896 10.018 1.00 0.00 C ATOM 728 C THR A 542 -6.055 4.235 8.677 1.00 0.00 C ATOM 729 O THR A 542 -7.220 4.108 8.307 1.00 0.00 O ATOM 730 CB THR A 542 -5.311 3.829 11.068 1.00 0.00 C ATOM 731 OG1 THR A 542 -6.264 3.824 12.120 1.00 0.00 O ATOM 732 CG2 THR A 542 -3.924 4.144 11.650 1.00 0.00 C ATOM 0 H THR A 542 -7.723 5.534 9.930 1.00 0.00 H new ATOM 0 HA THR A 542 -4.889 5.580 9.873 1.00 0.00 H new ATOM 0 HB THR A 542 -5.272 2.855 10.581 1.00 0.00 H new ATOM 0 HG1 THR A 542 -6.011 3.152 12.787 1.00 0.00 H new ATOM 0 HG21 THR A 542 -3.656 3.383 12.383 1.00 0.00 H new ATOM 0 HG22 THR A 542 -3.186 4.152 10.848 1.00 0.00 H new ATOM 0 HG23 THR A 542 -3.945 5.121 12.133 1.00 0.00 H new ATOM 740 N PHE A 543 -5.017 3.804 7.963 1.00 0.00 N ATOM 741 CA PHE A 543 -5.189 3.141 6.668 1.00 0.00 C ATOM 742 C PHE A 543 -4.488 1.782 6.688 1.00 0.00 C ATOM 743 O PHE A 543 -3.264 1.706 6.587 1.00 0.00 O ATOM 744 CB PHE A 543 -4.612 4.031 5.552 1.00 0.00 C ATOM 745 CG PHE A 543 -4.307 3.201 4.321 1.00 0.00 C ATOM 746 CD1 PHE A 543 -5.353 2.677 3.554 1.00 0.00 C ATOM 747 CD2 PHE A 543 -2.979 2.945 3.961 1.00 0.00 C ATOM 748 CE1 PHE A 543 -5.070 1.901 2.427 1.00 0.00 C ATOM 749 CE2 PHE A 543 -2.697 2.167 2.836 1.00 0.00 C ATOM 750 CZ PHE A 543 -3.742 1.644 2.068 1.00 0.00 C ATOM 0 H PHE A 543 -4.046 3.901 8.258 1.00 0.00 H new ATOM 0 HA PHE A 543 -6.250 2.983 6.476 1.00 0.00 H new ATOM 0 HB2 PHE A 543 -5.323 4.818 5.301 1.00 0.00 H new ATOM 0 HB3 PHE A 543 -3.704 4.522 5.902 1.00 0.00 H new ATOM 0 HD1 PHE A 543 -6.378 2.872 3.833 1.00 0.00 H new ATOM 0 HD2 PHE A 543 -2.172 3.349 4.554 1.00 0.00 H new ATOM 0 HE1 PHE A 543 -5.877 1.499 1.832 1.00 0.00 H new ATOM 0 HE2 PHE A 543 -1.672 1.969 2.559 1.00 0.00 H new ATOM 0 HZ PHE A 543 -3.524 1.042 1.198 1.00 0.00 H new ATOM 760 N ASP A 544 -5.272 0.711 6.814 1.00 0.00 N ATOM 761 CA ASP A 544 -4.721 -0.645 6.843 1.00 0.00 C ATOM 762 C ASP A 544 -4.974 -1.362 5.520 1.00 0.00 C ATOM 763 O ASP A 544 -6.033 -1.212 4.912 1.00 0.00 O ATOM 764 CB ASP A 544 -5.371 -1.439 7.978 1.00 0.00 C ATOM 765 CG ASP A 544 -5.074 -0.773 9.318 1.00 0.00 C ATOM 766 OD1 ASP A 544 -5.130 0.444 9.376 1.00 0.00 O ATOM 767 OD2 ASP A 544 -4.797 -1.490 10.264 1.00 0.00 O ATOM 0 H ASP A 544 -6.288 0.755 6.897 1.00 0.00 H new ATOM 0 HA ASP A 544 -3.645 -0.575 7.004 1.00 0.00 H new ATOM 0 HB2 ASP A 544 -6.448 -1.496 7.822 1.00 0.00 H new ATOM 0 HB3 ASP A 544 -4.994 -2.462 7.980 1.00 0.00 H new ATOM 772 N PHE A 545 -3.993 -2.148 5.087 1.00 0.00 N ATOM 773 CA PHE A 545 -4.108 -2.898 3.838 1.00 0.00 C ATOM 774 C PHE A 545 -3.208 -4.129 3.888 1.00 0.00 C ATOM 775 O PHE A 545 -2.169 -4.108 4.549 1.00 0.00 O ATOM 776 CB PHE A 545 -3.713 -2.016 2.652 1.00 0.00 C ATOM 777 CG PHE A 545 -2.267 -1.599 2.790 1.00 0.00 C ATOM 778 CD1 PHE A 545 -1.905 -0.644 3.748 1.00 0.00 C ATOM 779 CD2 PHE A 545 -1.288 -2.164 1.962 1.00 0.00 C ATOM 780 CE1 PHE A 545 -0.568 -0.254 3.876 1.00 0.00 C ATOM 781 CE2 PHE A 545 0.049 -1.773 2.092 1.00 0.00 C ATOM 782 CZ PHE A 545 0.409 -0.819 3.049 1.00 0.00 C ATOM 0 H PHE A 545 -3.111 -2.283 5.581 1.00 0.00 H new ATOM 0 HA PHE A 545 -5.144 -3.214 3.713 1.00 0.00 H new ATOM 0 HB2 PHE A 545 -3.858 -2.559 1.718 1.00 0.00 H new ATOM 0 HB3 PHE A 545 -4.354 -1.135 2.612 1.00 0.00 H new ATOM 0 HD1 PHE A 545 -2.658 -0.209 4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 545 -1.566 -2.901 1.223 1.00 0.00 H new ATOM 0 HE1 PHE A 545 -0.289 0.484 4.614 1.00 0.00 H new ATOM 0 HE2 PHE A 545 0.803 -2.208 1.453 1.00 0.00 H new ATOM 0 HZ PHE A 545 1.441 -0.518 3.150 1.00 0.00 H new ATOM 792 N ASP A 546 -3.579 -5.193 3.176 1.00 0.00 N ATOM 793 CA ASP A 546 -2.756 -6.406 3.148 1.00 0.00 C ATOM 794 C ASP A 546 -1.951 -6.447 1.851 1.00 0.00 C ATOM 795 O ASP A 546 -2.431 -6.018 0.801 1.00 0.00 O ATOM 796 CB ASP A 546 -3.638 -7.654 3.258 1.00 0.00 C ATOM 797 CG ASP A 546 -4.844 -7.540 2.333 1.00 0.00 C ATOM 798 OD1 ASP A 546 -5.405 -6.460 2.250 1.00 0.00 O ATOM 799 OD2 ASP A 546 -5.192 -8.538 1.723 1.00 0.00 O ATOM 0 H ASP A 546 -4.431 -5.242 2.618 1.00 0.00 H new ATOM 0 HA ASP A 546 -2.073 -6.390 3.997 1.00 0.00 H new ATOM 0 HB2 ASP A 546 -3.058 -8.540 3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 546 -3.973 -7.780 4.288 1.00 0.00 H new ATOM 804 N LEU A 547 -0.725 -6.950 1.930 1.00 0.00 N ATOM 805 CA LEU A 547 0.142 -7.025 0.756 1.00 0.00 C ATOM 806 C LEU A 547 -0.259 -8.200 -0.133 1.00 0.00 C ATOM 807 O LEU A 547 0.205 -8.319 -1.267 1.00 0.00 O ATOM 808 CB LEU A 547 1.600 -7.201 1.195 1.00 0.00 C ATOM 809 CG LEU A 547 2.181 -5.887 1.753 1.00 0.00 C ATOM 810 CD1 LEU A 547 2.454 -4.887 0.615 1.00 0.00 C ATOM 811 CD2 LEU A 547 1.202 -5.262 2.754 1.00 0.00 C ATOM 0 H LEU A 547 -0.309 -7.311 2.788 1.00 0.00 H new ATOM 0 HA LEU A 547 0.036 -6.099 0.192 1.00 0.00 H new ATOM 0 HB2 LEU A 547 1.661 -7.980 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 547 2.199 -7.535 0.348 1.00 0.00 H new ATOM 0 HG LEU A 547 3.121 -6.116 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 547 2.864 -3.966 1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 547 3.169 -5.319 -0.085 1.00 0.00 H new ATOM 0 HD13 LEU A 547 1.523 -4.667 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 547 1.622 -4.334 3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 547 0.256 -5.051 2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 547 1.031 -5.956 3.577 1.00 0.00 H new ATOM 823 N CYS A 548 -1.121 -9.066 0.388 1.00 0.00 N ATOM 824 CA CYS A 548 -1.578 -10.230 -0.368 1.00 0.00 C ATOM 825 C CYS A 548 -2.790 -9.863 -1.211 1.00 0.00 C ATOM 826 O CYS A 548 -3.230 -10.642 -2.058 1.00 0.00 O ATOM 827 CB CYS A 548 -1.941 -11.363 0.600 1.00 0.00 C ATOM 828 SG CYS A 548 -1.960 -12.937 -0.292 1.00 0.00 S ATOM 0 H CYS A 548 -1.516 -8.987 1.325 1.00 0.00 H new ATOM 0 HA CYS A 548 -0.777 -10.562 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 548 -1.219 -11.404 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 548 -2.917 -11.175 1.047 1.00 0.00 H new ATOM 0 HG CYS A 548 -2.497 -12.765 -1.463 1.00 0.00 H new ATOM 834 N SER A 549 -3.322 -8.670 -0.976 1.00 0.00 N ATOM 835 CA SER A 549 -4.485 -8.195 -1.721 1.00 0.00 C ATOM 836 C SER A 549 -4.061 -7.483 -3.004 1.00 0.00 C ATOM 837 O SER A 549 -4.897 -6.971 -3.749 1.00 0.00 O ATOM 838 CB SER A 549 -5.291 -7.223 -0.849 1.00 0.00 C ATOM 839 OG SER A 549 -5.897 -6.237 -1.675 1.00 0.00 O ATOM 0 H SER A 549 -2.970 -8.015 -0.278 1.00 0.00 H new ATOM 0 HA SER A 549 -5.096 -9.058 -1.986 1.00 0.00 H new ATOM 0 HB2 SER A 549 -6.055 -7.765 -0.292 1.00 0.00 H new ATOM 0 HB3 SER A 549 -4.638 -6.748 -0.116 1.00 0.00 H new ATOM 0 HG SER A 549 -6.124 -6.632 -2.543 1.00 0.00 H new ATOM 845 N LEU A 550 -2.752 -7.466 -3.254 1.00 0.00 N ATOM 846 CA LEU A 550 -2.212 -6.823 -4.450 1.00 0.00 C ATOM 847 C LEU A 550 -2.262 -7.783 -5.637 1.00 0.00 C ATOM 848 O LEU A 550 -2.272 -9.000 -5.462 1.00 0.00 O ATOM 849 CB LEU A 550 -0.754 -6.403 -4.221 1.00 0.00 C ATOM 850 CG LEU A 550 -0.590 -5.756 -2.843 1.00 0.00 C ATOM 851 CD1 LEU A 550 0.897 -5.432 -2.601 1.00 0.00 C ATOM 852 CD2 LEU A 550 -1.421 -4.467 -2.780 1.00 0.00 C ATOM 0 H LEU A 550 -2.049 -7.888 -2.647 1.00 0.00 H new ATOM 0 HA LEU A 550 -2.819 -5.943 -4.661 1.00 0.00 H new ATOM 0 HB2 LEU A 550 -0.102 -7.273 -4.300 1.00 0.00 H new ATOM 0 HB3 LEU A 550 -0.446 -5.702 -4.997 1.00 0.00 H new ATOM 0 HG LEU A 550 -0.937 -6.445 -2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 550 1.014 -4.971 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 550 1.481 -6.351 -2.642 1.00 0.00 H new ATOM 0 HD13 LEU A 550 1.249 -4.744 -3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 550 -1.304 -4.006 -1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 550 -1.078 -3.775 -3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 550 -2.472 -4.703 -2.947 1.00 0.00 H new ATOM 864 N ASP A 551 -2.266 -7.225 -6.848 1.00 0.00 N ATOM 865 CA ASP A 551 -2.285 -8.038 -8.066 1.00 0.00 C ATOM 866 C ASP A 551 -0.896 -8.051 -8.688 1.00 0.00 C ATOM 867 O ASP A 551 -0.107 -7.136 -8.476 1.00 0.00 O ATOM 868 CB ASP A 551 -3.295 -7.472 -9.070 1.00 0.00 C ATOM 869 CG ASP A 551 -3.642 -8.526 -10.117 1.00 0.00 C ATOM 870 OD1 ASP A 551 -2.910 -9.498 -10.215 1.00 0.00 O ATOM 871 OD2 ASP A 551 -4.631 -8.346 -10.806 1.00 0.00 O ATOM 0 H ASP A 551 -2.256 -6.218 -7.012 1.00 0.00 H new ATOM 0 HA ASP A 551 -2.581 -9.055 -7.808 1.00 0.00 H new ATOM 0 HB2 ASP A 551 -4.198 -7.155 -8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 551 -2.880 -6.589 -9.556 1.00 0.00 H new ATOM 876 N LYS A 552 -0.602 -9.092 -9.448 1.00 0.00 N ATOM 877 CA LYS A 552 0.707 -9.203 -10.078 1.00 0.00 C ATOM 878 C LYS A 552 1.003 -7.966 -10.917 1.00 0.00 C ATOM 879 O LYS A 552 2.152 -7.533 -11.017 1.00 0.00 O ATOM 880 CB LYS A 552 0.768 -10.459 -10.954 1.00 0.00 C ATOM 881 CG LYS A 552 0.902 -11.699 -10.064 1.00 0.00 C ATOM 882 CD LYS A 552 0.572 -12.955 -10.874 1.00 0.00 C ATOM 883 CE LYS A 552 1.421 -12.987 -12.147 1.00 0.00 C ATOM 884 NZ LYS A 552 1.393 -14.359 -12.727 1.00 0.00 N ATOM 0 H LYS A 552 -1.240 -9.863 -9.643 1.00 0.00 H new ATOM 0 HA LYS A 552 1.461 -9.281 -9.295 1.00 0.00 H new ATOM 0 HB2 LYS A 552 -0.132 -10.533 -11.565 1.00 0.00 H new ATOM 0 HB3 LYS A 552 1.614 -10.397 -11.638 1.00 0.00 H new ATOM 0 HG2 LYS A 552 1.915 -11.766 -9.668 1.00 0.00 H new ATOM 0 HG3 LYS A 552 0.230 -11.619 -9.209 1.00 0.00 H new ATOM 0 HD2 LYS A 552 0.763 -13.846 -10.276 1.00 0.00 H new ATOM 0 HD3 LYS A 552 -0.487 -12.965 -11.132 1.00 0.00 H new ATOM 0 HE2 LYS A 552 1.039 -12.267 -12.870 1.00 0.00 H new ATOM 0 HE3 LYS A 552 2.447 -12.697 -11.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 552 1.970 -14.382 -13.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 552 1.777 -15.036 -12.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 552 0.413 -14.619 -12.957 1.00 0.00 H new ATOM 898 N THR A 553 -0.036 -7.396 -11.515 1.00 0.00 N ATOM 899 CA THR A 553 0.130 -6.203 -12.334 1.00 0.00 C ATOM 900 C THR A 553 0.252 -4.968 -11.450 1.00 0.00 C ATOM 901 O THR A 553 0.875 -3.977 -11.829 1.00 0.00 O ATOM 902 CB THR A 553 -1.059 -6.048 -13.277 1.00 0.00 C ATOM 903 OG1 THR A 553 -1.367 -7.306 -13.860 1.00 0.00 O ATOM 904 CG2 THR A 553 -0.722 -5.040 -14.378 1.00 0.00 C ATOM 0 H THR A 553 -0.995 -7.738 -11.449 1.00 0.00 H new ATOM 0 HA THR A 553 1.042 -6.307 -12.922 1.00 0.00 H new ATOM 0 HB THR A 553 -1.920 -5.687 -12.714 1.00 0.00 H new ATOM 0 HG1 THR A 553 -2.132 -7.208 -14.465 1.00 0.00 H new ATOM 0 HG21 THR A 553 -1.575 -4.934 -15.048 1.00 0.00 H new ATOM 0 HG22 THR A 553 -0.491 -4.074 -13.929 1.00 0.00 H new ATOM 0 HG23 THR A 553 0.141 -5.393 -14.943 1.00 0.00 H new ATOM 912 N THR A 554 -0.350 -5.036 -10.264 1.00 0.00 N ATOM 913 CA THR A 554 -0.309 -3.921 -9.322 1.00 0.00 C ATOM 914 C THR A 554 0.936 -4.004 -8.442 1.00 0.00 C ATOM 915 O THR A 554 1.406 -2.993 -7.921 1.00 0.00 O ATOM 916 CB THR A 554 -1.562 -3.940 -8.438 1.00 0.00 C ATOM 917 OG1 THR A 554 -2.695 -4.243 -9.241 1.00 0.00 O ATOM 918 CG2 THR A 554 -1.757 -2.571 -7.778 1.00 0.00 C ATOM 0 H THR A 554 -0.870 -5.849 -9.934 1.00 0.00 H new ATOM 0 HA THR A 554 -0.276 -2.991 -9.890 1.00 0.00 H new ATOM 0 HB THR A 554 -1.445 -4.696 -7.662 1.00 0.00 H new ATOM 0 HG1 THR A 554 -3.499 -4.258 -8.680 1.00 0.00 H new ATOM 0 HG21 THR A 554 -2.649 -2.593 -7.152 1.00 0.00 H new ATOM 0 HG22 THR A 554 -0.888 -2.336 -7.163 1.00 0.00 H new ATOM 0 HG23 THR A 554 -1.873 -1.809 -8.549 1.00 0.00 H new ATOM 926 N VAL A 555 1.467 -5.213 -8.284 1.00 0.00 N ATOM 927 CA VAL A 555 2.660 -5.409 -7.467 1.00 0.00 C ATOM 928 C VAL A 555 3.872 -4.797 -8.164 1.00 0.00 C ATOM 929 O VAL A 555 4.804 -4.330 -7.513 1.00 0.00 O ATOM 930 CB VAL A 555 2.877 -6.914 -7.220 1.00 0.00 C ATOM 931 CG1 VAL A 555 4.300 -7.178 -6.715 1.00 0.00 C ATOM 932 CG2 VAL A 555 1.875 -7.407 -6.169 1.00 0.00 C ATOM 0 H VAL A 555 1.095 -6.064 -8.706 1.00 0.00 H new ATOM 0 HA VAL A 555 2.528 -4.913 -6.505 1.00 0.00 H new ATOM 0 HB VAL A 555 2.730 -7.446 -8.160 1.00 0.00 H new ATOM 0 HG11 VAL A 555 4.434 -8.247 -6.546 1.00 0.00 H new ATOM 0 HG12 VAL A 555 5.019 -6.835 -7.459 1.00 0.00 H new ATOM 0 HG13 VAL A 555 4.460 -6.640 -5.780 1.00 0.00 H new ATOM 0 HG21 VAL A 555 2.027 -8.472 -5.993 1.00 0.00 H new ATOM 0 HG22 VAL A 555 2.025 -6.860 -5.238 1.00 0.00 H new ATOM 0 HG23 VAL A 555 0.859 -7.240 -6.528 1.00 0.00 H new ATOM 942 N ARG A 556 3.850 -4.803 -9.489 1.00 0.00 N ATOM 943 CA ARG A 556 4.954 -4.248 -10.261 1.00 0.00 C ATOM 944 C ARG A 556 4.975 -2.725 -10.160 1.00 0.00 C ATOM 945 O ARG A 556 6.036 -2.105 -10.226 1.00 0.00 O ATOM 946 CB ARG A 556 4.827 -4.672 -11.732 1.00 0.00 C ATOM 947 CG ARG A 556 5.271 -6.139 -11.906 1.00 0.00 C ATOM 948 CD ARG A 556 6.785 -6.210 -12.147 1.00 0.00 C ATOM 949 NE ARG A 556 7.270 -7.565 -11.914 1.00 0.00 N ATOM 950 CZ ARG A 556 7.308 -8.082 -10.690 1.00 0.00 C ATOM 951 NH1 ARG A 556 6.913 -7.371 -9.668 1.00 0.00 N ATOM 952 NH2 ARG A 556 7.741 -9.299 -10.509 1.00 0.00 N ATOM 0 H ARG A 556 3.087 -5.183 -10.049 1.00 0.00 H new ATOM 0 HA ARG A 556 5.888 -4.633 -9.852 1.00 0.00 H new ATOM 0 HB2 ARG A 556 3.795 -4.555 -12.063 1.00 0.00 H new ATOM 0 HB3 ARG A 556 5.438 -4.023 -12.359 1.00 0.00 H new ATOM 0 HG2 ARG A 556 5.010 -6.713 -11.017 1.00 0.00 H new ATOM 0 HG3 ARG A 556 4.740 -6.590 -12.745 1.00 0.00 H new ATOM 0 HD2 ARG A 556 7.012 -5.905 -13.169 1.00 0.00 H new ATOM 0 HD3 ARG A 556 7.299 -5.513 -11.485 1.00 0.00 H new ATOM 0 HE ARG A 556 7.586 -8.127 -12.705 1.00 0.00 H new ATOM 0 HH11 ARG A 556 6.575 -6.419 -9.809 1.00 0.00 H new ATOM 0 HH12 ARG A 556 6.942 -7.768 -8.729 1.00 0.00 H new ATOM 0 HH21 ARG A 556 8.051 -9.854 -11.307 1.00 0.00 H new ATOM 0 HH22 ARG A 556 7.770 -9.696 -9.570 1.00 0.00 H new ATOM 966 N LYS A 557 3.797 -2.128 -9.997 1.00 0.00 N ATOM 967 CA LYS A 557 3.694 -0.678 -9.884 1.00 0.00 C ATOM 968 C LYS A 557 3.948 -0.239 -8.447 1.00 0.00 C ATOM 969 O LYS A 557 4.374 0.888 -8.193 1.00 0.00 O ATOM 970 CB LYS A 557 2.301 -0.215 -10.317 1.00 0.00 C ATOM 971 CG LYS A 557 2.009 -0.720 -11.731 1.00 0.00 C ATOM 972 CD LYS A 557 0.808 0.032 -12.307 1.00 0.00 C ATOM 973 CE LYS A 557 0.282 -0.707 -13.539 1.00 0.00 C ATOM 974 NZ LYS A 557 -0.460 -1.925 -13.107 1.00 0.00 N ATOM 0 H LYS A 557 2.907 -2.623 -9.941 1.00 0.00 H new ATOM 0 HA LYS A 557 4.444 -0.228 -10.534 1.00 0.00 H new ATOM 0 HB2 LYS A 557 1.550 -0.592 -9.623 1.00 0.00 H new ATOM 0 HB3 LYS A 557 2.243 0.873 -10.289 1.00 0.00 H new ATOM 0 HG2 LYS A 557 2.882 -0.574 -12.368 1.00 0.00 H new ATOM 0 HG3 LYS A 557 1.805 -1.791 -11.711 1.00 0.00 H new ATOM 0 HD2 LYS A 557 0.022 0.112 -11.556 1.00 0.00 H new ATOM 0 HD3 LYS A 557 1.097 1.048 -12.576 1.00 0.00 H new ATOM 0 HE2 LYS A 557 -0.373 -0.054 -14.116 1.00 0.00 H new ATOM 0 HE3 LYS A 557 1.110 -0.985 -14.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 557 -1.065 -2.257 -13.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 557 0.217 -2.672 -12.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 557 -1.050 -1.697 -12.282 1.00 0.00 H new ATOM 988 N LEU A 558 3.675 -1.141 -7.509 1.00 0.00 N ATOM 989 CA LEU A 558 3.864 -0.851 -6.095 1.00 0.00 C ATOM 990 C LEU A 558 5.332 -0.988 -5.701 1.00 0.00 C ATOM 991 O LEU A 558 5.894 -0.106 -5.052 1.00 0.00 O ATOM 992 CB LEU A 558 3.010 -1.806 -5.256 1.00 0.00 C ATOM 993 CG LEU A 558 1.521 -1.418 -5.370 1.00 0.00 C ATOM 994 CD1 LEU A 558 0.640 -2.620 -5.019 1.00 0.00 C ATOM 995 CD2 LEU A 558 1.191 -0.266 -4.407 1.00 0.00 C ATOM 0 H LEU A 558 3.322 -2.078 -7.704 1.00 0.00 H new ATOM 0 HA LEU A 558 3.555 0.177 -5.909 1.00 0.00 H new ATOM 0 HB2 LEU A 558 3.155 -2.831 -5.597 1.00 0.00 H new ATOM 0 HB3 LEU A 558 3.326 -1.769 -4.213 1.00 0.00 H new ATOM 0 HG LEU A 558 1.328 -1.101 -6.395 1.00 0.00 H new ATOM 0 HD11 LEU A 558 -0.410 -2.338 -5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 558 0.851 -3.439 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 558 0.850 -2.940 -3.998 1.00 0.00 H new ATOM 0 HD21 LEU A 558 0.137 -0.005 -4.500 1.00 0.00 H new ATOM 0 HD22 LEU A 558 1.399 -0.577 -3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 558 1.803 0.601 -4.654 1.00 0.00 H new ATOM 1007 N GLN A 559 5.944 -2.095 -6.099 1.00 0.00 N ATOM 1008 CA GLN A 559 7.344 -2.335 -5.780 1.00 0.00 C ATOM 1009 C GLN A 559 8.230 -1.255 -6.401 1.00 0.00 C ATOM 1010 O GLN A 559 9.295 -0.933 -5.874 1.00 0.00 O ATOM 1011 CB GLN A 559 7.765 -3.711 -6.298 1.00 0.00 C ATOM 1012 CG GLN A 559 6.987 -4.799 -5.552 1.00 0.00 C ATOM 1013 CD GLN A 559 7.099 -6.125 -6.298 1.00 0.00 C ATOM 1014 OE1 GLN A 559 7.244 -6.139 -7.521 1.00 0.00 O ATOM 1015 NE2 GLN A 559 7.041 -7.244 -5.631 1.00 0.00 N ATOM 0 H GLN A 559 5.497 -2.836 -6.639 1.00 0.00 H new ATOM 0 HA GLN A 559 7.464 -2.303 -4.697 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.574 -3.782 -7.369 1.00 0.00 H new ATOM 0 HB3 GLN A 559 8.836 -3.853 -6.155 1.00 0.00 H new ATOM 0 HG2 GLN A 559 7.377 -4.908 -4.540 1.00 0.00 H new ATOM 0 HG3 GLN A 559 5.940 -4.511 -5.461 1.00 0.00 H new ATOM 0 HE21 GLN A 559 6.921 -7.228 -4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 559 7.116 -8.135 -6.122 1.00 0.00 H new ATOM 1024 N SER A 560 7.784 -0.705 -7.526 1.00 0.00 N ATOM 1025 CA SER A 560 8.545 0.335 -8.217 1.00 0.00 C ATOM 1026 C SER A 560 8.641 1.608 -7.374 1.00 0.00 C ATOM 1027 O SER A 560 9.728 2.151 -7.186 1.00 0.00 O ATOM 1028 CB SER A 560 7.882 0.662 -9.554 1.00 0.00 C ATOM 1029 OG SER A 560 8.576 1.736 -10.175 1.00 0.00 O ATOM 0 H SER A 560 6.905 -0.959 -7.978 1.00 0.00 H new ATOM 0 HA SER A 560 9.553 -0.044 -8.385 1.00 0.00 H new ATOM 0 HB2 SER A 560 7.892 -0.215 -10.202 1.00 0.00 H new ATOM 0 HB3 SER A 560 6.837 0.931 -9.398 1.00 0.00 H new ATOM 0 HG SER A 560 8.153 1.946 -11.034 1.00 0.00 H new ATOM 1035 N TYR A 561 7.504 2.089 -6.882 1.00 0.00 N ATOM 1036 CA TYR A 561 7.493 3.309 -6.078 1.00 0.00 C ATOM 1037 C TYR A 561 8.602 3.276 -5.026 1.00 0.00 C ATOM 1038 O TYR A 561 8.987 4.312 -4.486 1.00 0.00 O ATOM 1039 CB TYR A 561 6.132 3.476 -5.376 1.00 0.00 C ATOM 1040 CG TYR A 561 5.123 4.106 -6.316 1.00 0.00 C ATOM 1041 CD1 TYR A 561 5.349 5.389 -6.836 1.00 0.00 C ATOM 1042 CD2 TYR A 561 3.960 3.410 -6.665 1.00 0.00 C ATOM 1043 CE1 TYR A 561 4.416 5.967 -7.700 1.00 0.00 C ATOM 1044 CE2 TYR A 561 3.027 3.990 -7.527 1.00 0.00 C ATOM 1045 CZ TYR A 561 3.253 5.270 -8.046 1.00 0.00 C ATOM 1046 OH TYR A 561 2.332 5.843 -8.898 1.00 0.00 O ATOM 0 H TYR A 561 6.589 1.661 -7.022 1.00 0.00 H new ATOM 0 HA TYR A 561 7.663 4.152 -6.747 1.00 0.00 H new ATOM 0 HB2 TYR A 561 5.768 2.505 -5.040 1.00 0.00 H new ATOM 0 HB3 TYR A 561 6.248 4.098 -4.488 1.00 0.00 H new ATOM 0 HD1 TYR A 561 6.245 5.930 -6.568 1.00 0.00 H new ATOM 0 HD2 TYR A 561 3.784 2.422 -6.267 1.00 0.00 H new ATOM 0 HE1 TYR A 561 4.593 6.954 -8.102 1.00 0.00 H new ATOM 0 HE2 TYR A 561 2.130 3.450 -7.793 1.00 0.00 H new ATOM 0 HH TYR A 561 2.201 6.783 -8.654 1.00 0.00 H new ATOM 1056 N LEU A 562 9.105 2.082 -4.739 1.00 0.00 N ATOM 1057 CA LEU A 562 10.165 1.929 -3.747 1.00 0.00 C ATOM 1058 C LEU A 562 11.531 2.223 -4.361 1.00 0.00 C ATOM 1059 O LEU A 562 12.254 3.105 -3.899 1.00 0.00 O ATOM 1060 CB LEU A 562 10.139 0.505 -3.184 1.00 0.00 C ATOM 1061 CG LEU A 562 8.688 0.059 -3.002 1.00 0.00 C ATOM 1062 CD1 LEU A 562 8.651 -1.317 -2.339 1.00 0.00 C ATOM 1063 CD2 LEU A 562 7.950 1.069 -2.122 1.00 0.00 C ATOM 0 H LEU A 562 8.800 1.211 -5.174 1.00 0.00 H new ATOM 0 HA LEU A 562 9.994 2.643 -2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 562 10.658 -0.175 -3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 562 10.665 0.469 -2.230 1.00 0.00 H new ATOM 0 HG LEU A 562 8.204 0.003 -3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 562 7.615 -1.631 -2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 562 9.174 -2.038 -2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 562 9.137 -1.265 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 562 6.916 0.751 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 562 8.437 1.127 -1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 562 7.971 2.050 -2.597 1.00 0.00 H new ATOM 1179 N LYS B 878 -1.545 -13.113 6.015 1.00 0.00 N ATOM 1180 CA LYS B 878 -1.622 -11.771 5.448 1.00 0.00 C ATOM 1181 C LYS B 878 -0.564 -10.880 6.084 1.00 0.00 C ATOM 1182 O LYS B 878 0.190 -11.315 6.955 1.00 0.00 O ATOM 1183 CB LYS B 878 -3.009 -11.173 5.693 1.00 0.00 C ATOM 1184 CG LYS B 878 -4.084 -12.166 5.243 1.00 0.00 C ATOM 1185 CD LYS B 878 -5.427 -11.445 5.104 1.00 0.00 C ATOM 1186 CE LYS B 878 -5.762 -10.734 6.416 1.00 0.00 C ATOM 1187 NZ LYS B 878 -5.421 -11.621 7.564 1.00 0.00 N ATOM 0 HA LYS B 878 -1.446 -11.833 4.374 1.00 0.00 H new ATOM 0 HB2 LYS B 878 -3.134 -10.941 6.751 1.00 0.00 H new ATOM 0 HB3 LYS B 878 -3.114 -10.236 5.146 1.00 0.00 H new ATOM 0 HG2 LYS B 878 -3.802 -12.616 4.291 1.00 0.00 H new ATOM 0 HG3 LYS B 878 -4.169 -12.977 5.966 1.00 0.00 H new ATOM 0 HD2 LYS B 878 -5.382 -10.724 4.288 1.00 0.00 H new ATOM 0 HD3 LYS B 878 -6.211 -12.160 4.855 1.00 0.00 H new ATOM 0 HE2 LYS B 878 -5.206 -9.799 6.487 1.00 0.00 H new ATOM 0 HE3 LYS B 878 -6.821 -10.478 6.443 1.00 0.00 H new ATOM 0 HZ1 LYS B 878 -6.014 -11.374 8.382 1.00 0.00 H new ATOM 0 HZ2 LYS B 878 -5.592 -12.612 7.300 1.00 0.00 H new ATOM 0 HZ3 LYS B 878 -4.419 -11.497 7.813 1.00 0.00 H new ATOM 1201 N LEU B 879 -0.510 -9.631 5.638 1.00 0.00 N ATOM 1202 CA LEU B 879 0.454 -8.661 6.149 1.00 0.00 C ATOM 1203 C LEU B 879 -0.239 -7.312 6.327 1.00 0.00 C ATOM 1204 O LEU B 879 -0.230 -6.493 5.414 1.00 0.00 O ATOM 1205 CB LEU B 879 1.590 -8.482 5.132 1.00 0.00 C ATOM 1206 CG LEU B 879 2.439 -9.771 5.006 1.00 0.00 C ATOM 1207 CD1 LEU B 879 3.011 -9.887 3.583 1.00 0.00 C ATOM 1208 CD2 LEU B 879 3.593 -9.735 6.016 1.00 0.00 C ATOM 0 H LEU B 879 -1.129 -9.262 4.916 1.00 0.00 H new ATOM 0 HA LEU B 879 0.851 -9.017 7.100 1.00 0.00 H new ATOM 0 HB2 LEU B 879 1.173 -8.222 4.159 1.00 0.00 H new ATOM 0 HB3 LEU B 879 2.227 -7.652 5.438 1.00 0.00 H new ATOM 0 HG LEU B 879 1.803 -10.632 5.211 1.00 0.00 H new ATOM 0 HD11 LEU B 879 3.607 -10.796 3.503 1.00 0.00 H new ATOM 0 HD12 LEU B 879 2.193 -9.925 2.864 1.00 0.00 H new ATOM 0 HD13 LEU B 879 3.640 -9.022 3.372 1.00 0.00 H new ATOM 0 HD21 LEU B 879 4.187 -10.644 5.923 1.00 0.00 H new ATOM 0 HD22 LEU B 879 4.223 -8.868 5.818 1.00 0.00 H new ATOM 0 HD23 LEU B 879 3.190 -9.667 7.027 1.00 0.00 H new ATOM 1220 N PRO B 880 -0.844 -7.052 7.453 1.00 0.00 N ATOM 1221 CA PRO B 880 -1.544 -5.759 7.670 1.00 0.00 C ATOM 1222 C PRO B 880 -0.556 -4.634 7.982 1.00 0.00 C ATOM 1223 O PRO B 880 0.298 -4.776 8.855 1.00 0.00 O ATOM 1224 CB PRO B 880 -2.473 -6.053 8.854 1.00 0.00 C ATOM 1225 CG PRO B 880 -1.777 -7.127 9.638 1.00 0.00 C ATOM 1226 CD PRO B 880 -0.932 -7.933 8.633 1.00 0.00 C ATOM 0 HA PRO B 880 -2.086 -5.413 6.790 1.00 0.00 H new ATOM 0 HB2 PRO B 880 -2.632 -5.162 9.461 1.00 0.00 H new ATOM 0 HB3 PRO B 880 -3.453 -6.386 8.513 1.00 0.00 H new ATOM 0 HG2 PRO B 880 -1.146 -6.693 10.413 1.00 0.00 H new ATOM 0 HG3 PRO B 880 -2.500 -7.770 10.139 1.00 0.00 H new ATOM 0 HD2 PRO B 880 0.055 -8.162 9.035 1.00 0.00 H new ATOM 0 HD3 PRO B 880 -1.404 -8.884 8.387 1.00 0.00 H new ATOM 1234 N VAL B 881 -0.700 -3.507 7.284 1.00 0.00 N ATOM 1235 CA VAL B 881 0.165 -2.342 7.502 1.00 0.00 C ATOM 1236 C VAL B 881 -0.691 -1.093 7.671 1.00 0.00 C ATOM 1237 O VAL B 881 -1.324 -0.631 6.722 1.00 0.00 O ATOM 1238 CB VAL B 881 1.109 -2.150 6.311 1.00 0.00 C ATOM 1239 CG1 VAL B 881 1.896 -0.845 6.483 1.00 0.00 C ATOM 1240 CG2 VAL B 881 2.086 -3.324 6.239 1.00 0.00 C ATOM 0 H VAL B 881 -1.408 -3.374 6.562 1.00 0.00 H new ATOM 0 HA VAL B 881 0.756 -2.509 8.402 1.00 0.00 H new ATOM 0 HB VAL B 881 0.525 -2.104 5.392 1.00 0.00 H new ATOM 0 HG11 VAL B 881 2.567 -0.710 5.635 1.00 0.00 H new ATOM 0 HG12 VAL B 881 1.202 -0.006 6.534 1.00 0.00 H new ATOM 0 HG13 VAL B 881 2.479 -0.890 7.403 1.00 0.00 H new ATOM 0 HG21 VAL B 881 2.758 -3.187 5.391 1.00 0.00 H new ATOM 0 HG22 VAL B 881 2.668 -3.370 7.159 1.00 0.00 H new ATOM 0 HG23 VAL B 881 1.530 -4.253 6.115 1.00 0.00 H new ATOM 1250 N SER B 882 -0.712 -0.553 8.885 1.00 0.00 N ATOM 1251 CA SER B 882 -1.500 0.643 9.175 1.00 0.00 C ATOM 1252 C SER B 882 -0.649 1.904 9.057 1.00 0.00 C ATOM 1253 O SER B 882 0.446 1.971 9.615 1.00 0.00 O ATOM 1254 CB SER B 882 -2.069 0.553 10.591 1.00 0.00 C ATOM 1255 OG SER B 882 -2.602 -0.750 10.800 1.00 0.00 O ATOM 0 H SER B 882 -0.195 -0.922 9.683 1.00 0.00 H new ATOM 0 HA SER B 882 -2.310 0.700 8.448 1.00 0.00 H new ATOM 0 HB2 SER B 882 -1.289 0.761 11.323 1.00 0.00 H new ATOM 0 HB3 SER B 882 -2.847 1.304 10.732 1.00 0.00 H new ATOM 0 HG SER B 882 -3.543 -0.680 11.066 1.00 0.00 H new ATOM 1261 N ILE B 883 -1.148 2.904 8.325 1.00 0.00 N ATOM 1262 CA ILE B 883 -0.414 4.163 8.137 1.00 0.00 C ATOM 1263 C ILE B 883 -1.258 5.349 8.630 1.00 0.00 C ATOM 1264 O ILE B 883 -2.290 5.652 8.033 1.00 0.00 O ATOM 1265 CB ILE B 883 -0.118 4.369 6.649 1.00 0.00 C ATOM 1266 CG1 ILE B 883 0.452 3.079 6.051 1.00 0.00 C ATOM 1267 CG2 ILE B 883 0.899 5.498 6.482 1.00 0.00 C ATOM 1268 CD1 ILE B 883 0.843 3.324 4.591 1.00 0.00 C ATOM 0 H ILE B 883 -2.052 2.869 7.854 1.00 0.00 H new ATOM 0 HA ILE B 883 0.515 4.109 8.705 1.00 0.00 H new ATOM 0 HB ILE B 883 -1.042 4.630 6.132 1.00 0.00 H new ATOM 0 HG12 ILE B 883 1.322 2.754 6.622 1.00 0.00 H new ATOM 0 HG13 ILE B 883 -0.287 2.280 6.112 1.00 0.00 H new ATOM 0 HG21 ILE B 883 1.109 5.644 5.423 1.00 0.00 H new ATOM 0 HG22 ILE B 883 0.493 6.418 6.902 1.00 0.00 H new ATOM 0 HG23 ILE B 883 1.821 5.237 7.002 1.00 0.00 H new ATOM 0 HD11 ILE B 883 1.249 2.407 4.164 1.00 0.00 H new ATOM 0 HD12 ILE B 883 -0.037 3.629 4.025 1.00 0.00 H new ATOM 0 HD13 ILE B 883 1.596 4.111 4.543 1.00 0.00 H new ATOM 1280 N PRO B 884 -0.861 6.032 9.685 1.00 0.00 N ATOM 1281 CA PRO B 884 -1.639 7.194 10.202 1.00 0.00 C ATOM 1282 C PRO B 884 -2.124 8.109 9.077 1.00 0.00 C ATOM 1283 O PRO B 884 -1.358 8.469 8.181 1.00 0.00 O ATOM 1284 CB PRO B 884 -0.637 7.912 11.112 1.00 0.00 C ATOM 1285 CG PRO B 884 0.244 6.823 11.629 1.00 0.00 C ATOM 1286 CD PRO B 884 0.347 5.788 10.503 1.00 0.00 C ATOM 0 HA PRO B 884 -2.549 6.889 10.720 1.00 0.00 H new ATOM 0 HB2 PRO B 884 -0.064 8.658 10.561 1.00 0.00 H new ATOM 0 HB3 PRO B 884 -1.142 8.434 11.925 1.00 0.00 H new ATOM 0 HG2 PRO B 884 1.228 7.210 11.893 1.00 0.00 H new ATOM 0 HG3 PRO B 884 -0.176 6.377 12.531 1.00 0.00 H new ATOM 0 HD2 PRO B 884 1.258 5.921 9.920 1.00 0.00 H new ATOM 0 HD3 PRO B 884 0.365 4.771 10.895 1.00 0.00 H new ATOM 1294 N LEU B 885 -3.399 8.474 9.128 1.00 0.00 N ATOM 1295 CA LEU B 885 -3.982 9.339 8.108 1.00 0.00 C ATOM 1296 C LEU B 885 -3.322 10.711 8.121 1.00 0.00 C ATOM 1297 O LEU B 885 -3.476 11.494 7.184 1.00 0.00 O ATOM 1298 CB LEU B 885 -5.487 9.503 8.345 1.00 0.00 C ATOM 1299 CG LEU B 885 -6.154 8.138 8.530 1.00 0.00 C ATOM 1300 CD1 LEU B 885 -7.671 8.331 8.593 1.00 0.00 C ATOM 1301 CD2 LEU B 885 -5.804 7.215 7.353 1.00 0.00 C ATOM 0 H LEU B 885 -4.047 8.186 9.861 1.00 0.00 H new ATOM 0 HA LEU B 885 -3.814 8.872 7.138 1.00 0.00 H new ATOM 0 HB2 LEU B 885 -5.657 10.120 9.228 1.00 0.00 H new ATOM 0 HB3 LEU B 885 -5.939 10.024 7.501 1.00 0.00 H new ATOM 0 HG LEU B 885 -5.796 7.683 9.454 1.00 0.00 H new ATOM 0 HD11 LEU B 885 -8.156 7.364 8.725 1.00 0.00 H new ATOM 0 HD12 LEU B 885 -7.921 8.979 9.433 1.00 0.00 H new ATOM 0 HD13 LEU B 885 -8.018 8.788 7.666 1.00 0.00 H new ATOM 0 HD21 LEU B 885 -6.284 6.247 7.495 1.00 0.00 H new ATOM 0 HD22 LEU B 885 -6.156 7.662 6.423 1.00 0.00 H new ATOM 0 HD23 LEU B 885 -4.723 7.081 7.305 1.00 0.00 H new ATOM 1313 N ALA B 886 -2.568 10.990 9.177 1.00 0.00 N ATOM 1314 CA ALA B 886 -1.867 12.262 9.287 1.00 0.00 C ATOM 1315 C ALA B 886 -0.628 12.239 8.393 1.00 0.00 C ATOM 1316 O ALA B 886 -0.160 13.283 7.940 1.00 0.00 O ATOM 1317 CB ALA B 886 -1.456 12.506 10.740 1.00 0.00 C ATOM 0 H ALA B 886 -2.427 10.357 9.964 1.00 0.00 H new ATOM 0 HA ALA B 886 -2.528 13.067 8.967 1.00 0.00 H new ATOM 0 HB1 ALA B 886 -0.932 13.459 10.815 1.00 0.00 H new ATOM 0 HB2 ALA B 886 -2.345 12.530 11.370 1.00 0.00 H new ATOM 0 HB3 ALA B 886 -0.798 11.703 11.072 1.00 0.00 H new ATOM 1323 N SER B 887 -0.093 11.043 8.164 1.00 0.00 N ATOM 1324 CA SER B 887 1.108 10.888 7.342 1.00 0.00 C ATOM 1325 C SER B 887 0.764 10.821 5.857 1.00 0.00 C ATOM 1326 O SER B 887 1.647 10.921 5.005 1.00 0.00 O ATOM 1327 CB SER B 887 1.850 9.616 7.748 1.00 0.00 C ATOM 1328 OG SER B 887 2.423 9.797 9.035 1.00 0.00 O ATOM 0 H SER B 887 -0.468 10.169 8.533 1.00 0.00 H new ATOM 0 HA SER B 887 1.742 11.759 7.507 1.00 0.00 H new ATOM 0 HB2 SER B 887 1.164 8.769 7.759 1.00 0.00 H new ATOM 0 HB3 SER B 887 2.628 9.387 7.020 1.00 0.00 H new ATOM 0 HG SER B 887 2.898 8.982 9.299 1.00 0.00 H new ATOM 1334 N VAL B 888 -0.519 10.647 5.549 1.00 0.00 N ATOM 1335 CA VAL B 888 -0.968 10.563 4.161 1.00 0.00 C ATOM 1336 C VAL B 888 -2.307 11.275 4.000 1.00 0.00 C ATOM 1337 O VAL B 888 -2.786 11.936 4.920 1.00 0.00 O ATOM 1338 CB VAL B 888 -1.110 9.094 3.740 1.00 0.00 C ATOM 1339 CG1 VAL B 888 0.275 8.491 3.483 1.00 0.00 C ATOM 1340 CG2 VAL B 888 -1.808 8.310 4.854 1.00 0.00 C ATOM 0 H VAL B 888 -1.265 10.562 6.240 1.00 0.00 H new ATOM 0 HA VAL B 888 -0.227 11.046 3.524 1.00 0.00 H new ATOM 0 HB VAL B 888 -1.702 9.038 2.826 1.00 0.00 H new ATOM 0 HG11 VAL B 888 0.168 7.448 3.185 1.00 0.00 H new ATOM 0 HG12 VAL B 888 0.772 9.047 2.688 1.00 0.00 H new ATOM 0 HG13 VAL B 888 0.871 8.548 4.393 1.00 0.00 H new ATOM 0 HG21 VAL B 888 -1.909 7.266 4.556 1.00 0.00 H new ATOM 0 HG22 VAL B 888 -1.216 8.371 5.767 1.00 0.00 H new ATOM 0 HG23 VAL B 888 -2.796 8.734 5.033 1.00 0.00 H new ATOM 1350 N VAL B 889 -2.903 11.123 2.824 1.00 0.00 N ATOM 1351 CA VAL B 889 -4.197 11.742 2.529 1.00 0.00 C ATOM 1352 C VAL B 889 -5.064 10.785 1.722 1.00 0.00 C ATOM 1353 O VAL B 889 -4.669 10.313 0.656 1.00 0.00 O ATOM 1354 CB VAL B 889 -3.986 13.037 1.744 1.00 0.00 C ATOM 1355 CG1 VAL B 889 -5.275 13.863 1.760 1.00 0.00 C ATOM 1356 CG2 VAL B 889 -2.859 13.844 2.392 1.00 0.00 C ATOM 0 H VAL B 889 -2.514 10.577 2.056 1.00 0.00 H new ATOM 0 HA VAL B 889 -4.701 11.970 3.468 1.00 0.00 H new ATOM 0 HB VAL B 889 -3.721 12.798 0.714 1.00 0.00 H new ATOM 0 HG11 VAL B 889 -5.123 14.786 1.200 1.00 0.00 H new ATOM 0 HG12 VAL B 889 -6.081 13.289 1.302 1.00 0.00 H new ATOM 0 HG13 VAL B 889 -5.541 14.103 2.790 1.00 0.00 H new ATOM 0 HG21 VAL B 889 -2.706 14.768 1.834 1.00 0.00 H new ATOM 0 HG22 VAL B 889 -3.127 14.081 3.422 1.00 0.00 H new ATOM 0 HG23 VAL B 889 -1.940 13.258 2.382 1.00 0.00 H new ATOM 1366 N LEU B 890 -6.254 10.514 2.242 1.00 0.00 N ATOM 1367 CA LEU B 890 -7.190 9.622 1.577 1.00 0.00 C ATOM 1368 C LEU B 890 -7.917 10.371 0.455 1.00 0.00 C ATOM 1369 O LEU B 890 -8.146 11.576 0.566 1.00 0.00 O ATOM 1370 CB LEU B 890 -8.213 9.117 2.592 1.00 0.00 C ATOM 1371 CG LEU B 890 -7.506 8.324 3.699 1.00 0.00 C ATOM 1372 CD1 LEU B 890 -8.484 8.092 4.854 1.00 0.00 C ATOM 1373 CD2 LEU B 890 -7.008 6.971 3.157 1.00 0.00 C ATOM 0 H LEU B 890 -6.593 10.900 3.123 1.00 0.00 H new ATOM 0 HA LEU B 890 -6.644 8.780 1.152 1.00 0.00 H new ATOM 0 HB2 LEU B 890 -8.754 9.958 3.025 1.00 0.00 H new ATOM 0 HB3 LEU B 890 -8.950 8.486 2.095 1.00 0.00 H new ATOM 0 HG LEU B 890 -6.646 8.893 4.053 1.00 0.00 H new ATOM 0 HD11 LEU B 890 -7.987 7.529 5.644 1.00 0.00 H new ATOM 0 HD12 LEU B 890 -8.817 9.052 5.247 1.00 0.00 H new ATOM 0 HD13 LEU B 890 -9.345 7.529 4.494 1.00 0.00 H new ATOM 0 HD21 LEU B 890 -6.509 6.421 3.955 1.00 0.00 H new ATOM 0 HD22 LEU B 890 -7.856 6.391 2.792 1.00 0.00 H new ATOM 0 HD23 LEU B 890 -6.307 7.142 2.340 1.00 0.00 H new