USER MOD reduce.3.24.130724 H: found=0, std=0, add=647, rem=0, adj=21 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= -0.115 X(o=-0.21,f=-0.49) USER MOD Set 1.2: A 549 SER OG : rot -36:sc= -0.0929 USER MOD Set 2.1: A 540 ASN : amide:sc= 0.186 K(o=0.7,f=-5.3!) USER MOD Set 2.2: A 541 THR OG1 : rot -28:sc= 0.512 USER MOD Single : A 501 LYS NZ :NH3+ -154:sc= -0.0805 (180deg=-0.61) USER MOD Single : A 503 TYR OH : rot 180:sc= -0.467 USER MOD Single : A 511 HIS : no HD1:sc= -2.7! C(o=-2.7!,f=-5.2!) USER MOD Single : A 515 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 516 THR OG1 : rot -27:sc= 0.442 USER MOD Single : A 521 HIS : no HE2:sc= 0.613 K(o=0.61,f=-4.9!) USER MOD Single : A 524 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 525 GLN :FLIP amide:sc= -1.23 F(o=-1.8,f=-1.2) USER MOD Single : A 528 ASN : amide:sc= -0.428 K(o=-0.43,f=-2.6!) USER MOD Single : A 533 THR OG1 : rot -170:sc= -0.258 USER MOD Single : A 537 HIS :FLIP no HD1:sc= -1.3 F(o=-2.3,f=-1.3) USER MOD Single : A 539 THR OG1 : rot 180:sc= 0 USER MOD Single : A 542 THR OG1 : rot 180:sc= -0.601 USER MOD Single : A 548 CYS SG : rot -36:sc= 0.033 USER MOD Single : A 552 LYS NZ :NH3+ -166:sc= 1.19 (180deg=1.05) USER MOD Single : A 553 THR OG1 : rot 180:sc= 0 USER MOD Single : A 554 THR OG1 : rot 171:sc= -0.371 USER MOD Single : A 557 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN :FLIP amide:sc= -1.08 F(o=-1.6,f=-1.1) USER MOD Single : A 560 SER OG : rot 119:sc= 1.23 USER MOD Single : A 561 TYR OH : rot 180:sc= 0 USER MOD Single : B 878 LYS NZ :NH3+ -115:sc= -3.46! (180deg=-8.02!) USER MOD Single : B 882 SER OG : rot -80:sc= -0.172 USER MOD Single : B 887 SER OG : rot 0:sc= -0.145 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 501 6.547 -19.911 -2.999 1.00 0.00 N ATOM 16 CA LYS A 501 6.889 -19.108 -1.829 1.00 0.00 C ATOM 17 C LYS A 501 7.520 -17.788 -2.250 1.00 0.00 C ATOM 18 O LYS A 501 7.590 -16.841 -1.466 1.00 0.00 O ATOM 19 CB LYS A 501 7.861 -19.881 -0.933 1.00 0.00 C ATOM 20 CG LYS A 501 8.014 -19.150 0.403 1.00 0.00 C ATOM 21 CD LYS A 501 8.840 -20.012 1.362 1.00 0.00 C ATOM 22 CE LYS A 501 9.264 -19.171 2.568 1.00 0.00 C ATOM 23 NZ LYS A 501 10.247 -18.140 2.132 1.00 0.00 N ATOM 0 HA LYS A 501 5.974 -18.897 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 501 7.492 -20.893 -0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 501 8.830 -19.972 -1.423 1.00 0.00 H new ATOM 0 HG2 LYS A 501 8.502 -18.187 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 501 7.033 -18.946 0.833 1.00 0.00 H new ATOM 0 HD2 LYS A 501 8.255 -20.871 1.692 1.00 0.00 H new ATOM 0 HD3 LYS A 501 9.720 -20.403 0.851 1.00 0.00 H new ATOM 0 HE2 LYS A 501 8.393 -18.692 3.016 1.00 0.00 H new ATOM 0 HE3 LYS A 501 9.705 -19.809 3.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 501 10.852 -17.875 2.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 501 10.837 -18.524 1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 501 9.739 -17.299 1.789 1.00 0.00 H new ATOM 37 N ALA A 502 7.981 -17.734 -3.493 1.00 0.00 N ATOM 38 CA ALA A 502 8.608 -16.526 -4.016 1.00 0.00 C ATOM 39 C ALA A 502 7.674 -15.330 -3.869 1.00 0.00 C ATOM 40 O ALA A 502 8.023 -14.329 -3.246 1.00 0.00 O ATOM 41 CB ALA A 502 8.963 -16.719 -5.492 1.00 0.00 C ATOM 0 H ALA A 502 7.933 -18.508 -4.155 1.00 0.00 H new ATOM 0 HA ALA A 502 9.517 -16.335 -3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 502 9.431 -15.812 -5.875 1.00 0.00 H new ATOM 0 HB2 ALA A 502 9.655 -17.555 -5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 502 8.056 -16.927 -6.060 1.00 0.00 H new ATOM 47 N TYR A 503 6.488 -15.439 -4.453 1.00 0.00 N ATOM 48 CA TYR A 503 5.513 -14.356 -4.389 1.00 0.00 C ATOM 49 C TYR A 503 5.425 -13.801 -2.970 1.00 0.00 C ATOM 50 O TYR A 503 5.712 -12.629 -2.738 1.00 0.00 O ATOM 51 CB TYR A 503 4.138 -14.861 -4.829 1.00 0.00 C ATOM 52 CG TYR A 503 3.177 -13.698 -4.897 1.00 0.00 C ATOM 53 CD1 TYR A 503 3.377 -12.685 -5.840 1.00 0.00 C ATOM 54 CD2 TYR A 503 2.087 -13.629 -4.017 1.00 0.00 C ATOM 55 CE1 TYR A 503 2.494 -11.605 -5.905 1.00 0.00 C ATOM 56 CE2 TYR A 503 1.203 -12.546 -4.082 1.00 0.00 C ATOM 57 CZ TYR A 503 1.407 -11.533 -5.027 1.00 0.00 C ATOM 58 OH TYR A 503 0.535 -10.466 -5.091 1.00 0.00 O ATOM 0 H TYR A 503 6.178 -16.260 -4.973 1.00 0.00 H new ATOM 0 HA TYR A 503 5.836 -13.560 -5.060 1.00 0.00 H new ATOM 0 HB2 TYR A 503 4.210 -15.345 -5.803 1.00 0.00 H new ATOM 0 HB3 TYR A 503 3.771 -15.610 -4.127 1.00 0.00 H new ATOM 0 HD1 TYR A 503 4.215 -12.738 -6.519 1.00 0.00 H new ATOM 0 HD2 TYR A 503 1.930 -14.411 -3.289 1.00 0.00 H new ATOM 0 HE1 TYR A 503 2.650 -10.824 -6.634 1.00 0.00 H new ATOM 0 HE2 TYR A 503 0.364 -12.492 -3.404 1.00 0.00 H new ATOM 0 HH TYR A 503 -0.163 -10.573 -4.412 1.00 0.00 H new ATOM 68 N LEU A 504 5.032 -14.645 -2.023 1.00 0.00 N ATOM 69 CA LEU A 504 4.919 -14.217 -0.636 1.00 0.00 C ATOM 70 C LEU A 504 6.137 -13.396 -0.221 1.00 0.00 C ATOM 71 O LEU A 504 6.012 -12.369 0.447 1.00 0.00 O ATOM 72 CB LEU A 504 4.787 -15.445 0.269 1.00 0.00 C ATOM 73 CG LEU A 504 4.317 -15.028 1.680 1.00 0.00 C ATOM 74 CD1 LEU A 504 2.783 -14.963 1.733 1.00 0.00 C ATOM 75 CD2 LEU A 504 4.804 -16.059 2.703 1.00 0.00 C ATOM 0 H LEU A 504 4.788 -15.621 -2.189 1.00 0.00 H new ATOM 0 HA LEU A 504 4.033 -13.590 -0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 504 4.076 -16.149 -0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 504 5.745 -15.960 0.336 1.00 0.00 H new ATOM 0 HG LEU A 504 4.728 -14.045 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 504 2.466 -14.668 2.733 1.00 0.00 H new ATOM 0 HD12 LEU A 504 2.425 -14.232 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 504 2.369 -15.943 1.495 1.00 0.00 H new ATOM 0 HD21 LEU A 504 4.473 -15.767 3.700 1.00 0.00 H new ATOM 0 HD22 LEU A 504 4.393 -17.038 2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 504 5.893 -16.107 2.681 1.00 0.00 H new ATOM 87 N ASP A 505 7.317 -13.862 -0.621 1.00 0.00 N ATOM 88 CA ASP A 505 8.556 -13.169 -0.284 1.00 0.00 C ATOM 89 C ASP A 505 8.494 -11.710 -0.730 1.00 0.00 C ATOM 90 O ASP A 505 8.811 -10.804 0.041 1.00 0.00 O ATOM 91 CB ASP A 505 9.752 -13.867 -0.947 1.00 0.00 C ATOM 92 CG ASP A 505 11.045 -13.501 -0.223 1.00 0.00 C ATOM 93 OD1 ASP A 505 11.257 -14.013 0.864 1.00 0.00 O ATOM 94 OD2 ASP A 505 11.803 -12.713 -0.766 1.00 0.00 O ATOM 0 H ASP A 505 7.441 -14.710 -1.174 1.00 0.00 H new ATOM 0 HA ASP A 505 8.682 -13.198 0.798 1.00 0.00 H new ATOM 0 HB2 ASP A 505 9.609 -14.947 -0.927 1.00 0.00 H new ATOM 0 HB3 ASP A 505 9.818 -13.574 -1.995 1.00 0.00 H new ATOM 99 N GLU A 506 8.080 -11.486 -1.976 1.00 0.00 N ATOM 100 CA GLU A 506 7.983 -10.125 -2.494 1.00 0.00 C ATOM 101 C GLU A 506 7.109 -9.275 -1.575 1.00 0.00 C ATOM 102 O GLU A 506 7.250 -8.054 -1.522 1.00 0.00 O ATOM 103 CB GLU A 506 7.391 -10.133 -3.912 1.00 0.00 C ATOM 104 CG GLU A 506 8.459 -10.572 -4.916 1.00 0.00 C ATOM 105 CD GLU A 506 9.083 -11.893 -4.479 1.00 0.00 C ATOM 106 OE1 GLU A 506 9.936 -11.861 -3.608 1.00 0.00 O ATOM 107 OE2 GLU A 506 8.699 -12.916 -5.022 1.00 0.00 O ATOM 0 H GLU A 506 7.811 -12.216 -2.635 1.00 0.00 H new ATOM 0 HA GLU A 506 8.985 -9.697 -2.532 1.00 0.00 H new ATOM 0 HB2 GLU A 506 6.537 -10.809 -3.956 1.00 0.00 H new ATOM 0 HB3 GLU A 506 7.024 -9.139 -4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 506 8.015 -10.681 -5.905 1.00 0.00 H new ATOM 0 HG3 GLU A 506 9.230 -9.806 -4.995 1.00 0.00 H new ATOM 114 N LEU A 507 6.208 -9.935 -0.852 1.00 0.00 N ATOM 115 CA LEU A 507 5.313 -9.238 0.066 1.00 0.00 C ATOM 116 C LEU A 507 6.005 -8.987 1.405 1.00 0.00 C ATOM 117 O LEU A 507 5.916 -7.892 1.957 1.00 0.00 O ATOM 118 CB LEU A 507 4.050 -10.073 0.298 1.00 0.00 C ATOM 119 CG LEU A 507 3.562 -10.659 -1.028 1.00 0.00 C ATOM 120 CD1 LEU A 507 2.211 -11.346 -0.813 1.00 0.00 C ATOM 121 CD2 LEU A 507 3.403 -9.538 -2.060 1.00 0.00 C ATOM 0 H LEU A 507 6.079 -10.946 -0.884 1.00 0.00 H new ATOM 0 HA LEU A 507 5.043 -8.280 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 507 4.259 -10.876 1.005 1.00 0.00 H new ATOM 0 HB3 LEU A 507 3.270 -9.453 0.741 1.00 0.00 H new ATOM 0 HG LEU A 507 4.289 -11.385 -1.392 1.00 0.00 H new ATOM 0 HD11 LEU A 507 1.861 -11.764 -1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 507 2.322 -12.146 -0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 507 1.486 -10.618 -0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 507 3.055 -9.959 -3.004 1.00 0.00 H new ATOM 0 HD22 LEU A 507 2.677 -8.810 -1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 507 4.364 -9.046 -2.214 1.00 0.00 H new ATOM 133 N VAL A 508 6.688 -10.002 1.926 1.00 0.00 N ATOM 134 CA VAL A 508 7.378 -9.860 3.204 1.00 0.00 C ATOM 135 C VAL A 508 8.367 -8.700 3.156 1.00 0.00 C ATOM 136 O VAL A 508 8.235 -7.725 3.895 1.00 0.00 O ATOM 137 CB VAL A 508 8.127 -11.144 3.555 1.00 0.00 C ATOM 138 CG1 VAL A 508 8.846 -10.959 4.893 1.00 0.00 C ATOM 139 CG2 VAL A 508 7.129 -12.299 3.668 1.00 0.00 C ATOM 0 H VAL A 508 6.778 -10.920 1.490 1.00 0.00 H new ATOM 0 HA VAL A 508 6.627 -9.660 3.968 1.00 0.00 H new ATOM 0 HB VAL A 508 8.856 -11.368 2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 508 9.382 -11.873 5.147 1.00 0.00 H new ATOM 0 HG12 VAL A 508 9.553 -10.133 4.815 1.00 0.00 H new ATOM 0 HG13 VAL A 508 8.115 -10.738 5.671 1.00 0.00 H new ATOM 0 HG21 VAL A 508 7.661 -13.217 3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 508 6.402 -12.077 4.449 1.00 0.00 H new ATOM 0 HG23 VAL A 508 6.612 -12.428 2.717 1.00 0.00 H new ATOM 149 N GLU A 509 9.359 -8.819 2.275 1.00 0.00 N ATOM 150 CA GLU A 509 10.372 -7.779 2.129 1.00 0.00 C ATOM 151 C GLU A 509 9.714 -6.406 2.113 1.00 0.00 C ATOM 152 O GLU A 509 10.029 -5.547 2.936 1.00 0.00 O ATOM 153 CB GLU A 509 11.155 -7.990 0.833 1.00 0.00 C ATOM 154 CG GLU A 509 12.254 -6.932 0.721 1.00 0.00 C ATOM 155 CD GLU A 509 13.176 -7.259 -0.450 1.00 0.00 C ATOM 156 OE1 GLU A 509 12.667 -7.456 -1.541 1.00 0.00 O ATOM 157 OE2 GLU A 509 14.375 -7.309 -0.237 1.00 0.00 O ATOM 0 H GLU A 509 9.481 -9.620 1.656 1.00 0.00 H new ATOM 0 HA GLU A 509 11.057 -7.836 2.975 1.00 0.00 H new ATOM 0 HB2 GLU A 509 11.594 -8.988 0.819 1.00 0.00 H new ATOM 0 HB3 GLU A 509 10.484 -7.925 -0.024 1.00 0.00 H new ATOM 0 HG2 GLU A 509 11.809 -5.947 0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 509 12.828 -6.893 1.647 1.00 0.00 H new ATOM 164 N LEU A 510 8.800 -6.203 1.173 1.00 0.00 N ATOM 165 CA LEU A 510 8.111 -4.926 1.074 1.00 0.00 C ATOM 166 C LEU A 510 7.412 -4.613 2.394 1.00 0.00 C ATOM 167 O LEU A 510 7.614 -3.550 2.974 1.00 0.00 O ATOM 168 CB LEU A 510 7.091 -4.964 -0.084 1.00 0.00 C ATOM 169 CG LEU A 510 6.890 -3.549 -0.672 1.00 0.00 C ATOM 170 CD1 LEU A 510 7.988 -3.239 -1.700 1.00 0.00 C ATOM 171 CD2 LEU A 510 5.525 -3.467 -1.365 1.00 0.00 C ATOM 0 H LEU A 510 8.522 -6.896 0.478 1.00 0.00 H new ATOM 0 HA LEU A 510 8.838 -4.140 0.868 1.00 0.00 H new ATOM 0 HB2 LEU A 510 7.440 -5.642 -0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 510 6.139 -5.354 0.275 1.00 0.00 H new ATOM 0 HG LEU A 510 6.940 -2.825 0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 510 7.834 -2.239 -2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 510 8.964 -3.288 -1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 510 7.947 -3.969 -2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 510 5.386 -2.468 -1.779 1.00 0.00 H new ATOM 0 HD22 LEU A 510 5.480 -4.202 -2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 510 4.736 -3.673 -0.641 1.00 0.00 H new ATOM 183 N HIS A 511 6.596 -5.555 2.864 1.00 0.00 N ATOM 184 CA HIS A 511 5.873 -5.376 4.119 1.00 0.00 C ATOM 185 C HIS A 511 6.804 -4.882 5.222 1.00 0.00 C ATOM 186 O HIS A 511 6.613 -3.794 5.765 1.00 0.00 O ATOM 187 CB HIS A 511 5.248 -6.701 4.552 1.00 0.00 C ATOM 188 CG HIS A 511 4.544 -6.506 5.867 1.00 0.00 C ATOM 189 ND1 HIS A 511 5.124 -6.843 7.079 1.00 0.00 N ATOM 190 CD2 HIS A 511 3.311 -5.996 6.168 1.00 0.00 C ATOM 191 CE1 HIS A 511 4.245 -6.529 8.048 1.00 0.00 C ATOM 192 NE2 HIS A 511 3.121 -6.009 7.547 1.00 0.00 N ATOM 0 H HIS A 511 6.420 -6.445 2.397 1.00 0.00 H new ATOM 0 HA HIS A 511 5.094 -4.631 3.955 1.00 0.00 H new ATOM 0 HB2 HIS A 511 4.544 -7.049 3.796 1.00 0.00 H new ATOM 0 HB3 HIS A 511 6.018 -7.467 4.647 1.00 0.00 H new ATOM 0 HD2 HIS A 511 2.593 -5.637 5.445 1.00 0.00 H new ATOM 0 HE1 HIS A 511 4.426 -6.679 9.102 1.00 0.00 H new ATOM 0 HE2 HIS A 511 2.301 -5.690 8.063 1.00 0.00 H new ATOM 201 N ARG A 512 7.800 -5.695 5.558 1.00 0.00 N ATOM 202 CA ARG A 512 8.741 -5.334 6.610 1.00 0.00 C ATOM 203 C ARG A 512 9.264 -3.917 6.393 1.00 0.00 C ATOM 204 O ARG A 512 9.249 -3.094 7.308 1.00 0.00 O ATOM 205 CB ARG A 512 9.907 -6.341 6.629 1.00 0.00 C ATOM 206 CG ARG A 512 9.503 -7.612 7.406 1.00 0.00 C ATOM 207 CD ARG A 512 9.756 -7.420 8.909 1.00 0.00 C ATOM 208 NE ARG A 512 8.931 -8.346 9.680 1.00 0.00 N ATOM 209 CZ ARG A 512 8.638 -8.112 10.955 1.00 0.00 C ATOM 210 NH1 ARG A 512 9.091 -7.037 11.541 1.00 0.00 N ATOM 211 NH2 ARG A 512 7.901 -8.957 11.622 1.00 0.00 N ATOM 0 H ARG A 512 7.975 -6.600 5.121 1.00 0.00 H new ATOM 0 HA ARG A 512 8.229 -5.365 7.572 1.00 0.00 H new ATOM 0 HB2 ARG A 512 10.187 -6.604 5.609 1.00 0.00 H new ATOM 0 HB3 ARG A 512 10.782 -5.886 7.092 1.00 0.00 H new ATOM 0 HG2 ARG A 512 8.450 -7.833 7.233 1.00 0.00 H new ATOM 0 HG3 ARG A 512 10.072 -8.467 7.041 1.00 0.00 H new ATOM 0 HD2 ARG A 512 10.810 -7.587 9.132 1.00 0.00 H new ATOM 0 HD3 ARG A 512 9.528 -6.393 9.196 1.00 0.00 H new ATOM 0 HE ARG A 512 8.573 -9.189 9.231 1.00 0.00 H new ATOM 0 HH11 ARG A 512 9.669 -6.378 11.020 1.00 0.00 H new ATOM 0 HH12 ARG A 512 8.867 -6.857 12.520 1.00 0.00 H new ATOM 0 HH21 ARG A 512 7.549 -9.798 11.165 1.00 0.00 H new ATOM 0 HH22 ARG A 512 7.677 -8.776 12.601 1.00 0.00 H new ATOM 225 N ARG A 513 9.731 -3.644 5.182 1.00 0.00 N ATOM 226 CA ARG A 513 10.263 -2.327 4.861 1.00 0.00 C ATOM 227 C ARG A 513 9.179 -1.255 4.967 1.00 0.00 C ATOM 228 O ARG A 513 9.450 -0.134 5.392 1.00 0.00 O ATOM 229 CB ARG A 513 10.840 -2.331 3.444 1.00 0.00 C ATOM 230 CG ARG A 513 11.341 -0.930 3.091 1.00 0.00 C ATOM 231 CD ARG A 513 12.198 -1.001 1.826 1.00 0.00 C ATOM 232 NE ARG A 513 12.576 0.342 1.398 1.00 0.00 N ATOM 233 CZ ARG A 513 13.050 0.563 0.177 1.00 0.00 C ATOM 234 NH1 ARG A 513 13.183 -0.427 -0.662 1.00 0.00 N ATOM 235 NH2 ARG A 513 13.381 1.773 -0.184 1.00 0.00 N ATOM 0 H ARG A 513 9.752 -4.312 4.411 1.00 0.00 H new ATOM 0 HA ARG A 513 11.050 -2.095 5.579 1.00 0.00 H new ATOM 0 HB2 ARG A 513 11.657 -3.049 3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 513 10.078 -2.646 2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 513 10.497 -0.259 2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 513 11.924 -0.522 3.916 1.00 0.00 H new ATOM 0 HD2 ARG A 513 13.092 -1.595 2.016 1.00 0.00 H new ATOM 0 HD3 ARG A 513 11.645 -1.502 1.031 1.00 0.00 H new ATOM 0 HE ARG A 513 12.475 1.123 2.046 1.00 0.00 H new ATOM 0 HH11 ARG A 513 12.923 -1.372 -0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 513 13.547 -0.256 -1.599 1.00 0.00 H new ATOM 0 HH21 ARG A 513 13.276 2.548 0.471 1.00 0.00 H new ATOM 0 HH22 ARG A 513 13.745 1.944 -1.121 1.00 0.00 H new ATOM 249 N LEU A 514 7.955 -1.604 4.577 1.00 0.00 N ATOM 250 CA LEU A 514 6.846 -0.652 4.626 1.00 0.00 C ATOM 251 C LEU A 514 6.605 -0.179 6.060 1.00 0.00 C ATOM 252 O LEU A 514 6.405 1.010 6.309 1.00 0.00 O ATOM 253 CB LEU A 514 5.564 -1.305 4.055 1.00 0.00 C ATOM 254 CG LEU A 514 4.721 -0.270 3.295 1.00 0.00 C ATOM 255 CD1 LEU A 514 3.524 -0.972 2.647 1.00 0.00 C ATOM 256 CD2 LEU A 514 4.221 0.806 4.267 1.00 0.00 C ATOM 0 H LEU A 514 7.707 -2.529 4.227 1.00 0.00 H new ATOM 0 HA LEU A 514 7.104 0.215 4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 514 5.833 -2.123 3.387 1.00 0.00 H new ATOM 0 HB3 LEU A 514 4.977 -1.735 4.866 1.00 0.00 H new ATOM 0 HG LEU A 514 5.332 0.201 2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 514 2.923 -0.241 2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 514 3.881 -1.733 1.953 1.00 0.00 H new ATOM 0 HD13 LEU A 514 2.916 -1.442 3.420 1.00 0.00 H new ATOM 0 HD21 LEU A 514 3.624 1.538 3.724 1.00 0.00 H new ATOM 0 HD22 LEU A 514 3.610 0.342 5.041 1.00 0.00 H new ATOM 0 HD23 LEU A 514 5.074 1.304 4.728 1.00 0.00 H new ATOM 268 N MET A 515 6.604 -1.123 6.991 1.00 0.00 N ATOM 269 CA MET A 515 6.358 -0.802 8.390 1.00 0.00 C ATOM 270 C MET A 515 7.304 0.280 8.893 1.00 0.00 C ATOM 271 O MET A 515 6.905 1.155 9.662 1.00 0.00 O ATOM 272 CB MET A 515 6.505 -2.060 9.246 1.00 0.00 C ATOM 273 CG MET A 515 5.944 -1.796 10.646 1.00 0.00 C ATOM 274 SD MET A 515 4.141 -1.680 10.561 1.00 0.00 S ATOM 275 CE MET A 515 3.848 -1.399 12.324 1.00 0.00 C ATOM 0 H MET A 515 6.770 -2.112 6.805 1.00 0.00 H new ATOM 0 HA MET A 515 5.340 -0.420 8.471 1.00 0.00 H new ATOM 0 HB2 MET A 515 5.975 -2.892 8.782 1.00 0.00 H new ATOM 0 HB3 MET A 515 7.554 -2.347 9.312 1.00 0.00 H new ATOM 0 HG2 MET A 515 6.236 -2.598 11.324 1.00 0.00 H new ATOM 0 HG3 MET A 515 6.360 -0.872 11.048 1.00 0.00 H new ATOM 0 HE1 MET A 515 2.778 -1.296 12.503 1.00 0.00 H new ATOM 0 HE2 MET A 515 4.232 -2.244 12.896 1.00 0.00 H new ATOM 0 HE3 MET A 515 4.357 -0.487 12.637 1.00 0.00 H new ATOM 285 N THR A 516 8.558 0.221 8.457 1.00 0.00 N ATOM 286 CA THR A 516 9.553 1.207 8.872 1.00 0.00 C ATOM 287 C THR A 516 9.575 2.376 7.898 1.00 0.00 C ATOM 288 O THR A 516 9.979 3.482 8.249 1.00 0.00 O ATOM 289 CB THR A 516 10.937 0.557 8.921 1.00 0.00 C ATOM 290 OG1 THR A 516 11.352 0.232 7.602 1.00 0.00 O ATOM 291 CG2 THR A 516 10.878 -0.715 9.769 1.00 0.00 C ATOM 0 H THR A 516 8.909 -0.494 7.820 1.00 0.00 H new ATOM 0 HA THR A 516 9.288 1.575 9.863 1.00 0.00 H new ATOM 0 HB THR A 516 11.649 1.252 9.366 1.00 0.00 H new ATOM 0 HG1 THR A 516 10.564 0.076 7.040 1.00 0.00 H new ATOM 0 HG21 THR A 516 11.865 -1.176 9.802 1.00 0.00 H new ATOM 0 HG22 THR A 516 10.561 -0.463 10.781 1.00 0.00 H new ATOM 0 HG23 THR A 516 10.166 -1.413 9.329 1.00 0.00 H new ATOM 299 N LEU A 517 9.148 2.120 6.666 1.00 0.00 N ATOM 300 CA LEU A 517 9.140 3.160 5.644 1.00 0.00 C ATOM 301 C LEU A 517 8.435 4.412 6.158 1.00 0.00 C ATOM 302 O LEU A 517 7.243 4.383 6.464 1.00 0.00 O ATOM 303 CB LEU A 517 8.442 2.643 4.385 1.00 0.00 C ATOM 304 CG LEU A 517 8.564 3.659 3.243 1.00 0.00 C ATOM 305 CD1 LEU A 517 10.029 3.780 2.779 1.00 0.00 C ATOM 306 CD2 LEU A 517 7.691 3.183 2.080 1.00 0.00 C ATOM 0 H LEU A 517 8.806 1.211 6.353 1.00 0.00 H new ATOM 0 HA LEU A 517 10.170 3.421 5.402 1.00 0.00 H new ATOM 0 HB2 LEU A 517 8.883 1.693 4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 517 7.390 2.452 4.598 1.00 0.00 H new ATOM 0 HG LEU A 517 8.235 4.639 3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 517 10.095 4.506 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 517 10.649 4.110 3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 517 10.381 2.810 2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 517 7.764 3.893 1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 517 8.032 2.203 1.746 1.00 0.00 H new ATOM 0 HD23 LEU A 517 6.654 3.113 2.408 1.00 0.00 H new ATOM 318 N ARG A 518 9.182 5.513 6.249 1.00 0.00 N ATOM 319 CA ARG A 518 8.630 6.784 6.728 1.00 0.00 C ATOM 320 C ARG A 518 8.534 7.788 5.583 1.00 0.00 C ATOM 321 O ARG A 518 7.837 8.797 5.688 1.00 0.00 O ATOM 322 CB ARG A 518 9.526 7.351 7.841 1.00 0.00 C ATOM 323 CG ARG A 518 8.744 8.383 8.682 1.00 0.00 C ATOM 324 CD ARG A 518 7.973 7.676 9.809 1.00 0.00 C ATOM 325 NE ARG A 518 6.856 8.505 10.251 1.00 0.00 N ATOM 326 CZ ARG A 518 5.842 7.984 10.933 1.00 0.00 C ATOM 327 NH1 ARG A 518 5.836 6.711 11.218 1.00 0.00 N ATOM 328 NH2 ARG A 518 4.855 8.745 11.317 1.00 0.00 N ATOM 0 H ARG A 518 10.170 5.552 5.998 1.00 0.00 H new ATOM 0 HA ARG A 518 7.630 6.606 7.122 1.00 0.00 H new ATOM 0 HB2 ARG A 518 9.879 6.542 8.481 1.00 0.00 H new ATOM 0 HB3 ARG A 518 10.408 7.820 7.404 1.00 0.00 H new ATOM 0 HG2 ARG A 518 9.433 9.114 9.106 1.00 0.00 H new ATOM 0 HG3 ARG A 518 8.050 8.931 8.045 1.00 0.00 H new ATOM 0 HD2 ARG A 518 7.604 6.712 9.458 1.00 0.00 H new ATOM 0 HD3 ARG A 518 8.641 7.476 10.647 1.00 0.00 H new ATOM 0 HE ARG A 518 6.854 9.501 10.033 1.00 0.00 H new ATOM 0 HH11 ARG A 518 6.609 6.117 10.917 1.00 0.00 H new ATOM 0 HH12 ARG A 518 5.058 6.309 11.742 1.00 0.00 H new ATOM 0 HH21 ARG A 518 4.862 9.740 11.094 1.00 0.00 H new ATOM 0 HH22 ARG A 518 4.076 8.345 11.841 1.00 0.00 H new ATOM 342 N GLU A 519 9.237 7.500 4.492 1.00 0.00 N ATOM 343 CA GLU A 519 9.227 8.382 3.329 1.00 0.00 C ATOM 344 C GLU A 519 7.795 8.632 2.866 1.00 0.00 C ATOM 345 O GLU A 519 7.304 7.976 1.948 1.00 0.00 O ATOM 346 CB GLU A 519 10.036 7.751 2.196 1.00 0.00 C ATOM 347 CG GLU A 519 10.324 8.804 1.125 1.00 0.00 C ATOM 348 CD GLU A 519 11.105 8.179 -0.025 1.00 0.00 C ATOM 349 OE1 GLU A 519 11.483 7.026 0.097 1.00 0.00 O ATOM 350 OE2 GLU A 519 11.313 8.864 -1.014 1.00 0.00 O ATOM 0 H GLU A 519 9.818 6.668 4.388 1.00 0.00 H new ATOM 0 HA GLU A 519 9.677 9.335 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 519 10.971 7.347 2.584 1.00 0.00 H new ATOM 0 HB3 GLU A 519 9.484 6.917 1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 519 9.388 9.223 0.755 1.00 0.00 H new ATOM 0 HG3 GLU A 519 10.893 9.627 1.557 1.00 0.00 H new ATOM 357 N ARG A 520 7.128 9.580 3.518 1.00 0.00 N ATOM 358 CA ARG A 520 5.745 9.909 3.187 1.00 0.00 C ATOM 359 C ARG A 520 5.562 10.140 1.688 1.00 0.00 C ATOM 360 O ARG A 520 4.461 9.978 1.160 1.00 0.00 O ATOM 361 CB ARG A 520 5.314 11.161 3.952 1.00 0.00 C ATOM 362 CG ARG A 520 5.601 10.970 5.445 1.00 0.00 C ATOM 363 CD ARG A 520 4.946 12.098 6.247 1.00 0.00 C ATOM 364 NE ARG A 520 5.517 13.389 5.864 1.00 0.00 N ATOM 365 CZ ARG A 520 4.996 14.120 4.879 1.00 0.00 C ATOM 366 NH1 ARG A 520 3.940 13.698 4.234 1.00 0.00 N ATOM 367 NH2 ARG A 520 5.538 15.263 4.562 1.00 0.00 N ATOM 0 H ARG A 520 7.523 10.134 4.278 1.00 0.00 H new ATOM 0 HA ARG A 520 5.124 9.061 3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 520 5.850 12.033 3.576 1.00 0.00 H new ATOM 0 HB3 ARG A 520 4.252 11.348 3.796 1.00 0.00 H new ATOM 0 HG2 ARG A 520 5.218 10.005 5.778 1.00 0.00 H new ATOM 0 HG3 ARG A 520 6.677 10.964 5.620 1.00 0.00 H new ATOM 0 HD2 ARG A 520 3.870 12.102 6.071 1.00 0.00 H new ATOM 0 HD3 ARG A 520 5.094 11.929 7.314 1.00 0.00 H new ATOM 0 HE ARG A 520 6.335 13.739 6.363 1.00 0.00 H new ATOM 0 HH11 ARG A 520 3.512 12.807 4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 520 3.544 14.260 3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 520 6.359 15.596 5.068 1.00 0.00 H new ATOM 0 HH22 ARG A 520 5.141 15.824 3.808 1.00 0.00 H new ATOM 381 N HIS A 521 6.635 10.523 1.006 1.00 0.00 N ATOM 382 CA HIS A 521 6.563 10.781 -0.430 1.00 0.00 C ATOM 383 C HIS A 521 6.081 9.543 -1.183 1.00 0.00 C ATOM 384 O HIS A 521 5.446 9.652 -2.230 1.00 0.00 O ATOM 385 CB HIS A 521 7.940 11.207 -0.957 1.00 0.00 C ATOM 386 CG HIS A 521 7.789 11.935 -2.266 1.00 0.00 C ATOM 387 ND1 HIS A 521 6.691 11.753 -3.091 1.00 0.00 N ATOM 388 CD2 HIS A 521 8.589 12.854 -2.903 1.00 0.00 C ATOM 389 CE1 HIS A 521 6.857 12.544 -4.168 1.00 0.00 C ATOM 390 NE2 HIS A 521 7.997 13.237 -4.102 1.00 0.00 N ATOM 0 H HIS A 521 7.558 10.661 1.418 1.00 0.00 H new ATOM 0 HA HIS A 521 5.847 11.586 -0.596 1.00 0.00 H new ATOM 0 HB2 HIS A 521 8.434 11.850 -0.229 1.00 0.00 H new ATOM 0 HB3 HIS A 521 8.574 10.331 -1.090 1.00 0.00 H new ATOM 0 HD1 HIS A 521 5.901 11.133 -2.915 1.00 0.00 H new ATOM 0 HD2 HIS A 521 9.533 13.222 -2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 521 6.154 12.610 -4.985 1.00 0.00 H new ATOM 399 N ILE A 522 6.397 8.368 -0.647 1.00 0.00 N ATOM 400 CA ILE A 522 6.003 7.107 -1.276 1.00 0.00 C ATOM 401 C ILE A 522 4.624 6.663 -0.811 1.00 0.00 C ATOM 402 O ILE A 522 3.754 6.342 -1.621 1.00 0.00 O ATOM 403 CB ILE A 522 7.020 6.023 -0.923 1.00 0.00 C ATOM 404 CG1 ILE A 522 8.444 6.544 -1.160 1.00 0.00 C ATOM 405 CG2 ILE A 522 6.770 4.795 -1.794 1.00 0.00 C ATOM 406 CD1 ILE A 522 8.553 7.167 -2.553 1.00 0.00 C ATOM 0 H ILE A 522 6.924 8.260 0.220 1.00 0.00 H new ATOM 0 HA ILE A 522 5.971 7.263 -2.354 1.00 0.00 H new ATOM 0 HB ILE A 522 6.912 5.754 0.128 1.00 0.00 H new ATOM 0 HG12 ILE A 522 8.699 7.284 -0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 522 9.159 5.727 -1.062 1.00 0.00 H new ATOM 0 HG21 ILE A 522 7.494 4.019 -1.545 1.00 0.00 H new ATOM 0 HG22 ILE A 522 5.762 4.421 -1.615 1.00 0.00 H new ATOM 0 HG23 ILE A 522 6.876 5.066 -2.844 1.00 0.00 H new ATOM 0 HD11 ILE A 522 9.568 7.533 -2.709 1.00 0.00 H new ATOM 0 HD12 ILE A 522 8.318 6.416 -3.307 1.00 0.00 H new ATOM 0 HD13 ILE A 522 7.851 7.997 -2.636 1.00 0.00 H new ATOM 418 N LEU A 523 4.439 6.640 0.498 1.00 0.00 N ATOM 419 CA LEU A 523 3.165 6.224 1.074 1.00 0.00 C ATOM 420 C LEU A 523 2.006 6.909 0.357 1.00 0.00 C ATOM 421 O LEU A 523 0.900 6.387 0.309 1.00 0.00 O ATOM 422 CB LEU A 523 3.118 6.575 2.569 1.00 0.00 C ATOM 423 CG LEU A 523 3.887 5.529 3.382 1.00 0.00 C ATOM 424 CD1 LEU A 523 5.343 5.482 2.923 1.00 0.00 C ATOM 425 CD2 LEU A 523 3.837 5.900 4.869 1.00 0.00 C ATOM 0 H LEU A 523 5.149 6.902 1.182 1.00 0.00 H new ATOM 0 HA LEU A 523 3.072 5.145 0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 523 3.550 7.562 2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 523 2.083 6.620 2.907 1.00 0.00 H new ATOM 0 HG LEU A 523 3.429 4.551 3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 523 5.884 4.736 3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 523 5.383 5.217 1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 523 5.802 6.460 3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 523 4.384 5.156 5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 523 4.292 6.880 5.015 1.00 0.00 H new ATOM 0 HD23 LEU A 523 2.800 5.928 5.202 1.00 0.00 H new ATOM 437 N GLN A 524 2.265 8.081 -0.198 1.00 0.00 N ATOM 438 CA GLN A 524 1.220 8.814 -0.895 1.00 0.00 C ATOM 439 C GLN A 524 0.904 8.173 -2.242 1.00 0.00 C ATOM 440 O GLN A 524 -0.261 7.980 -2.587 1.00 0.00 O ATOM 441 CB GLN A 524 1.650 10.266 -1.105 1.00 0.00 C ATOM 442 CG GLN A 524 1.634 11.002 0.236 1.00 0.00 C ATOM 443 CD GLN A 524 2.344 12.344 0.105 1.00 0.00 C ATOM 444 OE1 GLN A 524 2.300 12.970 -0.954 1.00 0.00 O ATOM 445 NE2 GLN A 524 3.000 12.826 1.125 1.00 0.00 N ATOM 0 H GLN A 524 3.175 8.541 -0.181 1.00 0.00 H new ATOM 0 HA GLN A 524 0.320 8.785 -0.280 1.00 0.00 H new ATOM 0 HB2 GLN A 524 2.649 10.301 -1.539 1.00 0.00 H new ATOM 0 HB3 GLN A 524 0.979 10.757 -1.809 1.00 0.00 H new ATOM 0 HG2 GLN A 524 0.606 11.156 0.563 1.00 0.00 H new ATOM 0 HG3 GLN A 524 2.123 10.396 0.998 1.00 0.00 H new ATOM 0 HE21 GLN A 524 3.035 12.305 2.001 1.00 0.00 H new ATOM 0 HE22 GLN A 524 3.478 13.724 1.046 1.00 0.00 H new ATOM 454 N GLN A 525 1.944 7.843 -3.000 1.00 0.00 N ATOM 455 CA GLN A 525 1.751 7.227 -4.306 1.00 0.00 C ATOM 456 C GLN A 525 1.081 5.863 -4.164 1.00 0.00 C ATOM 457 O GLN A 525 0.073 5.585 -4.813 1.00 0.00 O ATOM 458 CB GLN A 525 3.099 7.068 -5.021 1.00 0.00 C ATOM 459 CG GLN A 525 3.980 8.289 -4.741 1.00 0.00 C ATOM 460 CD GLN A 525 5.119 8.356 -5.755 1.00 0.00 C ATOM 461 OE1 GLN A 525 6.250 7.762 -5.492 1.00 0.00 O flip ATOM 462 NE2 GLN A 525 4.973 8.968 -6.813 1.00 0.00 N flip ATOM 0 H GLN A 525 2.918 7.990 -2.736 1.00 0.00 H new ATOM 0 HA GLN A 525 1.105 7.876 -4.897 1.00 0.00 H new ATOM 0 HB2 GLN A 525 3.598 6.161 -4.679 1.00 0.00 H new ATOM 0 HB3 GLN A 525 2.942 6.960 -6.094 1.00 0.00 H new ATOM 0 HG2 GLN A 525 3.382 9.199 -4.793 1.00 0.00 H new ATOM 0 HG3 GLN A 525 4.385 8.231 -3.731 1.00 0.00 H new ATOM 0 HE21 GLN A 525 4.087 9.432 -7.016 1.00 0.00 H new ATOM 0 HE22 GLN A 525 5.738 9.012 -7.487 1.00 0.00 H new ATOM 471 N ILE A 526 1.648 5.018 -3.308 1.00 0.00 N ATOM 472 CA ILE A 526 1.098 3.686 -3.083 1.00 0.00 C ATOM 473 C ILE A 526 -0.356 3.772 -2.627 1.00 0.00 C ATOM 474 O ILE A 526 -1.251 3.235 -3.279 1.00 0.00 O ATOM 475 CB ILE A 526 1.943 2.958 -2.033 1.00 0.00 C ATOM 476 CG1 ILE A 526 3.319 2.653 -2.634 1.00 0.00 C ATOM 477 CG2 ILE A 526 1.257 1.650 -1.613 1.00 0.00 C ATOM 478 CD1 ILE A 526 4.279 2.209 -1.531 1.00 0.00 C ATOM 0 H ILE A 526 2.483 5.230 -2.762 1.00 0.00 H new ATOM 0 HA ILE A 526 1.125 3.128 -4.019 1.00 0.00 H new ATOM 0 HB ILE A 526 2.053 3.589 -1.151 1.00 0.00 H new ATOM 0 HG12 ILE A 526 3.231 1.871 -3.389 1.00 0.00 H new ATOM 0 HG13 ILE A 526 3.711 3.538 -3.136 1.00 0.00 H new ATOM 0 HG21 ILE A 526 1.868 1.142 -0.866 1.00 0.00 H new ATOM 0 HG22 ILE A 526 0.277 1.872 -1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 526 1.138 1.005 -2.484 1.00 0.00 H new ATOM 0 HD11 ILE A 526 5.256 1.993 -1.964 1.00 0.00 H new ATOM 0 HD12 ILE A 526 4.377 3.004 -0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 526 3.890 1.312 -1.049 1.00 0.00 H new ATOM 490 N VAL A 527 -0.583 4.433 -1.496 1.00 0.00 N ATOM 491 CA VAL A 527 -1.935 4.561 -0.956 1.00 0.00 C ATOM 492 C VAL A 527 -2.935 4.851 -2.077 1.00 0.00 C ATOM 493 O VAL A 527 -3.852 4.070 -2.321 1.00 0.00 O ATOM 494 CB VAL A 527 -1.978 5.689 0.089 1.00 0.00 C ATOM 495 CG1 VAL A 527 -3.435 6.004 0.467 1.00 0.00 C ATOM 496 CG2 VAL A 527 -1.207 5.263 1.355 1.00 0.00 C ATOM 0 H VAL A 527 0.143 4.885 -0.939 1.00 0.00 H new ATOM 0 HA VAL A 527 -2.209 3.620 -0.480 1.00 0.00 H new ATOM 0 HB VAL A 527 -1.514 6.578 -0.339 1.00 0.00 H new ATOM 0 HG11 VAL A 527 -3.454 6.804 1.207 1.00 0.00 H new ATOM 0 HG12 VAL A 527 -3.981 6.319 -0.422 1.00 0.00 H new ATOM 0 HG13 VAL A 527 -3.904 5.113 0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 527 -1.242 6.067 2.090 1.00 0.00 H new ATOM 0 HG22 VAL A 527 -1.664 4.367 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 527 -0.169 5.053 1.096 1.00 0.00 H new ATOM 506 N ASN A 528 -2.746 5.978 -2.753 1.00 0.00 N ATOM 507 CA ASN A 528 -3.634 6.362 -3.846 1.00 0.00 C ATOM 508 C ASN A 528 -3.690 5.279 -4.922 1.00 0.00 C ATOM 509 O ASN A 528 -4.656 5.198 -5.677 1.00 0.00 O ATOM 510 CB ASN A 528 -3.152 7.673 -4.468 1.00 0.00 C ATOM 511 CG ASN A 528 -3.046 8.753 -3.395 1.00 0.00 C ATOM 512 OD1 ASN A 528 -3.500 8.555 -2.270 1.00 0.00 O ATOM 513 ND2 ASN A 528 -2.470 9.888 -3.681 1.00 0.00 N ATOM 0 H ASN A 528 -1.992 6.639 -2.566 1.00 0.00 H new ATOM 0 HA ASN A 528 -4.636 6.491 -3.437 1.00 0.00 H new ATOM 0 HB2 ASN A 528 -2.182 7.525 -4.943 1.00 0.00 H new ATOM 0 HB3 ASN A 528 -3.844 7.991 -5.248 1.00 0.00 H new ATOM 0 HD21 ASN A 528 -2.395 10.615 -2.970 1.00 0.00 H new ATOM 0 HD22 ASN A 528 -2.095 10.048 -4.616 1.00 0.00 H new ATOM 520 N LEU A 529 -2.650 4.452 -4.998 1.00 0.00 N ATOM 521 CA LEU A 529 -2.609 3.393 -6.002 1.00 0.00 C ATOM 522 C LEU A 529 -3.632 2.306 -5.675 1.00 0.00 C ATOM 523 O LEU A 529 -4.552 2.054 -6.453 1.00 0.00 O ATOM 524 CB LEU A 529 -1.193 2.791 -6.072 1.00 0.00 C ATOM 525 CG LEU A 529 -0.928 2.145 -7.447 1.00 0.00 C ATOM 526 CD1 LEU A 529 -1.996 1.087 -7.746 1.00 0.00 C ATOM 527 CD2 LEU A 529 -0.922 3.214 -8.563 1.00 0.00 C ATOM 0 H LEU A 529 -1.835 4.493 -4.386 1.00 0.00 H new ATOM 0 HA LEU A 529 -2.860 3.820 -6.973 1.00 0.00 H new ATOM 0 HB2 LEU A 529 -0.454 3.570 -5.885 1.00 0.00 H new ATOM 0 HB3 LEU A 529 -1.074 2.044 -5.287 1.00 0.00 H new ATOM 0 HG LEU A 529 0.052 1.669 -7.418 1.00 0.00 H new ATOM 0 HD11 LEU A 529 -1.800 0.637 -8.719 1.00 0.00 H new ATOM 0 HD12 LEU A 529 -1.969 0.315 -6.977 1.00 0.00 H new ATOM 0 HD13 LEU A 529 -2.980 1.556 -7.755 1.00 0.00 H new ATOM 0 HD21 LEU A 529 -0.733 2.736 -9.524 1.00 0.00 H new ATOM 0 HD22 LEU A 529 -1.889 3.716 -8.591 1.00 0.00 H new ATOM 0 HD23 LEU A 529 -0.139 3.946 -8.362 1.00 0.00 H new ATOM 539 N ILE A 530 -3.456 1.659 -4.529 1.00 0.00 N ATOM 540 CA ILE A 530 -4.368 0.595 -4.129 1.00 0.00 C ATOM 541 C ILE A 530 -5.753 1.162 -3.829 1.00 0.00 C ATOM 542 O ILE A 530 -6.768 0.605 -4.240 1.00 0.00 O ATOM 543 CB ILE A 530 -3.803 -0.164 -2.917 1.00 0.00 C ATOM 544 CG1 ILE A 530 -3.858 0.721 -1.648 1.00 0.00 C ATOM 545 CG2 ILE A 530 -2.348 -0.546 -3.214 1.00 0.00 C ATOM 546 CD1 ILE A 530 -5.204 0.569 -0.911 1.00 0.00 C ATOM 0 H ILE A 530 -2.702 1.849 -3.869 1.00 0.00 H new ATOM 0 HA ILE A 530 -4.468 -0.111 -4.954 1.00 0.00 H new ATOM 0 HB ILE A 530 -4.401 -1.058 -2.739 1.00 0.00 H new ATOM 0 HG12 ILE A 530 -3.042 0.449 -0.978 1.00 0.00 H new ATOM 0 HG13 ILE A 530 -3.709 1.765 -1.924 1.00 0.00 H new ATOM 0 HG21 ILE A 530 -1.933 -1.086 -2.363 1.00 0.00 H new ATOM 0 HG22 ILE A 530 -2.312 -1.181 -4.099 1.00 0.00 H new ATOM 0 HG23 ILE A 530 -1.764 0.357 -3.391 1.00 0.00 H new ATOM 0 HD11 ILE A 530 -5.208 1.204 -0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 530 -6.017 0.866 -1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 530 -5.340 -0.470 -0.612 1.00 0.00 H new ATOM 558 N GLU A 531 -5.781 2.282 -3.113 1.00 0.00 N ATOM 559 CA GLU A 531 -7.047 2.929 -2.773 1.00 0.00 C ATOM 560 C GLU A 531 -7.969 2.933 -3.994 1.00 0.00 C ATOM 561 O GLU A 531 -9.142 2.574 -3.897 1.00 0.00 O ATOM 562 CB GLU A 531 -6.801 4.366 -2.305 1.00 0.00 C ATOM 563 CG GLU A 531 -8.097 4.950 -1.738 1.00 0.00 C ATOM 564 CD GLU A 531 -8.450 4.260 -0.424 1.00 0.00 C ATOM 565 OE1 GLU A 531 -7.607 3.546 0.091 1.00 0.00 O ATOM 566 OE2 GLU A 531 -9.558 4.454 0.046 1.00 0.00 O ATOM 0 H GLU A 531 -4.951 2.758 -2.759 1.00 0.00 H new ATOM 0 HA GLU A 531 -7.520 2.373 -1.964 1.00 0.00 H new ATOM 0 HB2 GLU A 531 -6.020 4.383 -1.545 1.00 0.00 H new ATOM 0 HB3 GLU A 531 -6.449 4.975 -3.138 1.00 0.00 H new ATOM 0 HG2 GLU A 531 -7.982 6.022 -1.576 1.00 0.00 H new ATOM 0 HG3 GLU A 531 -8.908 4.821 -2.455 1.00 0.00 H new ATOM 573 N GLU A 532 -7.426 3.329 -5.140 1.00 0.00 N ATOM 574 CA GLU A 532 -8.205 3.361 -6.374 1.00 0.00 C ATOM 575 C GLU A 532 -8.722 1.963 -6.709 1.00 0.00 C ATOM 576 O GLU A 532 -9.772 1.814 -7.335 1.00 0.00 O ATOM 577 CB GLU A 532 -7.338 3.885 -7.528 1.00 0.00 C ATOM 578 CG GLU A 532 -7.196 5.404 -7.418 1.00 0.00 C ATOM 579 CD GLU A 532 -6.234 5.916 -8.484 1.00 0.00 C ATOM 580 OE1 GLU A 532 -6.143 5.286 -9.525 1.00 0.00 O ATOM 581 OE2 GLU A 532 -5.602 6.932 -8.245 1.00 0.00 O ATOM 0 H GLU A 532 -6.457 3.630 -5.241 1.00 0.00 H new ATOM 0 HA GLU A 532 -9.056 4.028 -6.234 1.00 0.00 H new ATOM 0 HB2 GLU A 532 -6.355 3.415 -7.499 1.00 0.00 H new ATOM 0 HB3 GLU A 532 -7.790 3.621 -8.484 1.00 0.00 H new ATOM 0 HG2 GLU A 532 -8.170 5.878 -7.537 1.00 0.00 H new ATOM 0 HG3 GLU A 532 -6.830 5.673 -6.427 1.00 0.00 H new ATOM 588 N THR A 533 -7.982 0.945 -6.285 1.00 0.00 N ATOM 589 CA THR A 533 -8.380 -0.436 -6.541 1.00 0.00 C ATOM 590 C THR A 533 -9.613 -0.795 -5.717 1.00 0.00 C ATOM 591 O THR A 533 -10.600 -1.307 -6.249 1.00 0.00 O ATOM 592 CB THR A 533 -7.230 -1.390 -6.191 1.00 0.00 C ATOM 593 OG1 THR A 533 -6.004 -0.839 -6.648 1.00 0.00 O ATOM 594 CG2 THR A 533 -7.460 -2.746 -6.862 1.00 0.00 C ATOM 0 H THR A 533 -7.110 1.047 -5.766 1.00 0.00 H new ATOM 0 HA THR A 533 -8.620 -0.536 -7.600 1.00 0.00 H new ATOM 0 HB THR A 533 -7.191 -1.525 -5.110 1.00 0.00 H new ATOM 0 HG1 THR A 533 -5.294 -1.510 -6.569 1.00 0.00 H new ATOM 0 HG21 THR A 533 -6.641 -3.420 -6.611 1.00 0.00 H new ATOM 0 HG22 THR A 533 -8.400 -3.171 -6.511 1.00 0.00 H new ATOM 0 HG23 THR A 533 -7.503 -2.614 -7.943 1.00 0.00 H new ATOM 602 N GLY A 534 -9.554 -0.518 -4.413 1.00 0.00 N ATOM 603 CA GLY A 534 -10.674 -0.806 -3.509 1.00 0.00 C ATOM 604 C GLY A 534 -10.277 -1.821 -2.440 1.00 0.00 C ATOM 605 O GLY A 534 -10.992 -2.010 -1.457 1.00 0.00 O ATOM 0 H GLY A 534 -8.745 -0.095 -3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -11.006 0.116 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.518 -1.190 -4.083 1.00 0.00 H new ATOM 609 N HIS A 535 -9.139 -2.477 -2.640 1.00 0.00 N ATOM 610 CA HIS A 535 -8.669 -3.480 -1.687 1.00 0.00 C ATOM 611 C HIS A 535 -8.129 -2.827 -0.415 1.00 0.00 C ATOM 612 O HIS A 535 -6.961 -3.008 -0.071 1.00 0.00 O ATOM 613 CB HIS A 535 -7.570 -4.330 -2.329 1.00 0.00 C ATOM 614 CG HIS A 535 -8.171 -5.211 -3.389 1.00 0.00 C ATOM 615 ND1 HIS A 535 -9.407 -5.818 -3.234 1.00 0.00 N ATOM 616 CD2 HIS A 535 -7.716 -5.597 -4.627 1.00 0.00 C ATOM 617 CE1 HIS A 535 -9.652 -6.532 -4.348 1.00 0.00 C ATOM 618 NE2 HIS A 535 -8.654 -6.432 -5.230 1.00 0.00 N ATOM 0 H HIS A 535 -8.529 -2.335 -3.445 1.00 0.00 H new ATOM 0 HA HIS A 535 -9.516 -4.111 -1.417 1.00 0.00 H new ATOM 0 HB2 HIS A 535 -6.807 -3.686 -2.766 1.00 0.00 H new ATOM 0 HB3 HIS A 535 -7.078 -4.939 -1.571 1.00 0.00 H new ATOM 0 HD2 HIS A 535 -6.775 -5.299 -5.065 1.00 0.00 H new ATOM 0 HE1 HIS A 535 -10.547 -7.115 -4.509 1.00 0.00 H new ATOM 0 HE2 HIS A 535 -8.592 -6.872 -6.148 1.00 0.00 H new ATOM 627 N PHE A 536 -8.976 -2.069 0.281 1.00 0.00 N ATOM 628 CA PHE A 536 -8.555 -1.400 1.516 1.00 0.00 C ATOM 629 C PHE A 536 -9.707 -1.334 2.515 1.00 0.00 C ATOM 630 O PHE A 536 -10.878 -1.373 2.137 1.00 0.00 O ATOM 631 CB PHE A 536 -8.066 0.016 1.198 1.00 0.00 C ATOM 632 CG PHE A 536 -9.235 0.902 0.831 1.00 0.00 C ATOM 633 CD1 PHE A 536 -10.005 1.493 1.838 1.00 0.00 C ATOM 634 CD2 PHE A 536 -9.541 1.137 -0.514 1.00 0.00 C ATOM 635 CE1 PHE A 536 -11.086 2.318 1.502 1.00 0.00 C ATOM 636 CE2 PHE A 536 -10.622 1.964 -0.851 1.00 0.00 C ATOM 637 CZ PHE A 536 -11.393 2.554 0.156 1.00 0.00 C ATOM 0 H PHE A 536 -9.947 -1.903 0.017 1.00 0.00 H new ATOM 0 HA PHE A 536 -7.743 -1.975 1.960 1.00 0.00 H new ATOM 0 HB2 PHE A 536 -7.543 0.430 2.060 1.00 0.00 H new ATOM 0 HB3 PHE A 536 -7.351 -0.014 0.376 1.00 0.00 H new ATOM 0 HD1 PHE A 536 -9.766 1.313 2.876 1.00 0.00 H new ATOM 0 HD2 PHE A 536 -8.945 0.682 -1.292 1.00 0.00 H new ATOM 0 HE1 PHE A 536 -11.682 2.772 2.280 1.00 0.00 H new ATOM 0 HE2 PHE A 536 -10.860 2.146 -1.889 1.00 0.00 H new ATOM 0 HZ PHE A 536 -12.225 3.191 -0.104 1.00 0.00 H new ATOM 647 N HIS A 537 -9.354 -1.217 3.794 1.00 0.00 N ATOM 648 CA HIS A 537 -10.346 -1.123 4.865 1.00 0.00 C ATOM 649 C HIS A 537 -9.912 -0.076 5.888 1.00 0.00 C ATOM 650 O HIS A 537 -9.166 -0.372 6.821 1.00 0.00 O ATOM 651 CB HIS A 537 -10.498 -2.481 5.556 1.00 0.00 C ATOM 652 CG HIS A 537 -9.154 -2.945 6.045 1.00 0.00 C ATOM 653 ND1 HIS A 537 -7.992 -3.252 5.383 1.00 0.00 N flip ATOM 654 CD2 HIS A 537 -8.885 -3.144 7.391 1.00 0.00 C flip ATOM 655 CE1 HIS A 537 -7.017 -3.637 6.298 1.00 0.00 C flip ATOM 656 NE2 HIS A 537 -7.608 -3.554 7.493 1.00 0.00 N flip ATOM 0 H HIS A 537 -8.386 -1.185 4.115 1.00 0.00 H new ATOM 0 HA HIS A 537 -11.303 -0.829 4.434 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -11.193 -2.401 6.391 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -10.916 -3.210 4.862 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -9.575 -2.997 8.208 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -6.001 -3.938 6.087 1.00 0.00 H new ATOM 0 HE2 HIS A 537 -7.147 -3.775 8.376 1.00 0.00 H new ATOM 665 N ILE A 538 -10.402 1.149 5.705 1.00 0.00 N ATOM 666 CA ILE A 538 -10.084 2.250 6.614 1.00 0.00 C ATOM 667 C ILE A 538 -11.075 2.251 7.777 1.00 0.00 C ATOM 668 O ILE A 538 -12.273 2.047 7.579 1.00 0.00 O ATOM 669 CB ILE A 538 -10.155 3.586 5.854 1.00 0.00 C ATOM 670 CG1 ILE A 538 -8.941 3.702 4.921 1.00 0.00 C ATOM 671 CG2 ILE A 538 -10.147 4.758 6.842 1.00 0.00 C ATOM 672 CD1 ILE A 538 -9.180 4.805 3.886 1.00 0.00 C ATOM 0 H ILE A 538 -11.021 1.405 4.936 1.00 0.00 H new ATOM 0 HA ILE A 538 -9.075 2.121 7.006 1.00 0.00 H new ATOM 0 HB ILE A 538 -11.077 3.617 5.273 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -8.046 3.924 5.502 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -8.767 2.751 4.418 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -10.198 5.698 6.292 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -11.007 4.680 7.506 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -9.230 4.731 7.431 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.314 4.881 3.228 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -10.064 4.565 3.296 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -9.332 5.756 4.396 1.00 0.00 H new ATOM 684 N THR A 539 -10.572 2.477 8.989 1.00 0.00 N ATOM 685 CA THR A 539 -11.430 2.495 10.177 1.00 0.00 C ATOM 686 C THR A 539 -10.926 3.518 11.191 1.00 0.00 C ATOM 687 O THR A 539 -9.759 3.905 11.171 1.00 0.00 O ATOM 688 CB THR A 539 -11.452 1.108 10.822 1.00 0.00 C ATOM 689 OG1 THR A 539 -10.165 0.810 11.343 1.00 0.00 O ATOM 690 CG2 THR A 539 -11.834 0.062 9.773 1.00 0.00 C ATOM 0 H THR A 539 -9.584 2.649 9.176 1.00 0.00 H new ATOM 0 HA THR A 539 -12.438 2.773 9.869 1.00 0.00 H new ATOM 0 HB THR A 539 -12.184 1.094 11.630 1.00 0.00 H new ATOM 0 HG1 THR A 539 -10.178 -0.078 11.758 1.00 0.00 H new ATOM 0 HG21 THR A 539 -11.849 -0.926 10.233 1.00 0.00 H new ATOM 0 HG22 THR A 539 -12.822 0.292 9.373 1.00 0.00 H new ATOM 0 HG23 THR A 539 -11.103 0.074 8.964 1.00 0.00 H new ATOM 698 N ASN A 540 -11.821 3.952 12.076 1.00 0.00 N ATOM 699 CA ASN A 540 -11.466 4.932 13.097 1.00 0.00 C ATOM 700 C ASN A 540 -10.633 6.053 12.489 1.00 0.00 C ATOM 701 O ASN A 540 -11.171 6.990 11.897 1.00 0.00 O ATOM 702 CB ASN A 540 -10.678 4.252 14.219 1.00 0.00 C ATOM 703 CG ASN A 540 -10.208 5.292 15.230 1.00 0.00 C ATOM 704 OD1 ASN A 540 -9.005 5.505 15.391 1.00 0.00 O ATOM 705 ND2 ASN A 540 -11.089 5.957 15.925 1.00 0.00 N ATOM 0 H ASN A 540 -12.792 3.642 12.106 1.00 0.00 H new ATOM 0 HA ASN A 540 -12.382 5.357 13.506 1.00 0.00 H new ATOM 0 HB2 ASN A 540 -11.302 3.508 14.714 1.00 0.00 H new ATOM 0 HB3 ASN A 540 -9.820 3.723 13.803 1.00 0.00 H new ATOM 0 HD21 ASN A 540 -10.783 6.655 16.603 1.00 0.00 H new ATOM 0 HD22 ASN A 540 -12.084 5.779 15.790 1.00 0.00 H new ATOM 712 N THR A 541 -9.316 5.945 12.627 1.00 0.00 N ATOM 713 CA THR A 541 -8.410 6.948 12.077 1.00 0.00 C ATOM 714 C THR A 541 -7.068 6.315 11.734 1.00 0.00 C ATOM 715 O THR A 541 -6.087 6.483 12.456 1.00 0.00 O ATOM 716 CB THR A 541 -8.197 8.077 13.091 1.00 0.00 C ATOM 717 OG1 THR A 541 -7.910 7.516 14.365 1.00 0.00 O ATOM 718 CG2 THR A 541 -9.459 8.938 13.184 1.00 0.00 C ATOM 0 H THR A 541 -8.853 5.177 13.113 1.00 0.00 H new ATOM 0 HA THR A 541 -8.855 7.356 11.170 1.00 0.00 H new ATOM 0 HB THR A 541 -7.363 8.700 12.768 1.00 0.00 H new ATOM 0 HG1 THR A 541 -8.337 6.637 14.439 1.00 0.00 H new ATOM 0 HG21 THR A 541 -9.301 9.739 13.907 1.00 0.00 H new ATOM 0 HG22 THR A 541 -9.678 9.369 12.207 1.00 0.00 H new ATOM 0 HG23 THR A 541 -10.298 8.320 13.505 1.00 0.00 H new ATOM 726 N THR A 542 -7.036 5.595 10.617 1.00 0.00 N ATOM 727 CA THR A 542 -5.818 4.938 10.158 1.00 0.00 C ATOM 728 C THR A 542 -6.059 4.343 8.771 1.00 0.00 C ATOM 729 O THR A 542 -7.201 4.214 8.332 1.00 0.00 O ATOM 730 CB THR A 542 -5.397 3.821 11.156 1.00 0.00 C ATOM 731 OG1 THR A 542 -6.430 3.641 12.112 1.00 0.00 O ATOM 732 CG2 THR A 542 -4.097 4.196 11.888 1.00 0.00 C ATOM 0 H THR A 542 -7.844 5.452 10.011 1.00 0.00 H new ATOM 0 HA THR A 542 -5.012 5.670 10.104 1.00 0.00 H new ATOM 0 HB THR A 542 -5.228 2.901 10.596 1.00 0.00 H new ATOM 0 HG1 THR A 542 -6.172 2.937 12.744 1.00 0.00 H new ATOM 0 HG21 THR A 542 -3.826 3.398 12.579 1.00 0.00 H new ATOM 0 HG22 THR A 542 -3.297 4.334 11.161 1.00 0.00 H new ATOM 0 HG23 THR A 542 -4.246 5.122 12.443 1.00 0.00 H new ATOM 740 N PHE A 543 -4.978 3.973 8.096 1.00 0.00 N ATOM 741 CA PHE A 543 -5.066 3.377 6.762 1.00 0.00 C ATOM 742 C PHE A 543 -4.358 2.031 6.766 1.00 0.00 C ATOM 743 O PHE A 543 -3.130 1.967 6.763 1.00 0.00 O ATOM 744 CB PHE A 543 -4.422 4.309 5.731 1.00 0.00 C ATOM 745 CG PHE A 543 -4.286 3.597 4.403 1.00 0.00 C ATOM 746 CD1 PHE A 543 -5.405 3.416 3.586 1.00 0.00 C ATOM 747 CD2 PHE A 543 -3.036 3.124 3.989 1.00 0.00 C ATOM 748 CE1 PHE A 543 -5.277 2.762 2.356 1.00 0.00 C ATOM 749 CE2 PHE A 543 -2.907 2.470 2.758 1.00 0.00 C ATOM 750 CZ PHE A 543 -4.027 2.289 1.942 1.00 0.00 C ATOM 0 H PHE A 543 -4.026 4.074 8.449 1.00 0.00 H new ATOM 0 HA PHE A 543 -6.113 3.232 6.495 1.00 0.00 H new ATOM 0 HB2 PHE A 543 -5.029 5.207 5.611 1.00 0.00 H new ATOM 0 HB3 PHE A 543 -3.442 4.631 6.082 1.00 0.00 H new ATOM 0 HD1 PHE A 543 -6.370 3.782 3.905 1.00 0.00 H new ATOM 0 HD2 PHE A 543 -2.170 3.264 4.619 1.00 0.00 H new ATOM 0 HE1 PHE A 543 -6.143 2.622 1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 543 -1.942 2.105 2.439 1.00 0.00 H new ATOM 0 HZ PHE A 543 -3.928 1.784 0.992 1.00 0.00 H new ATOM 760 N ASP A 544 -5.143 0.954 6.785 1.00 0.00 N ATOM 761 CA ASP A 544 -4.584 -0.398 6.802 1.00 0.00 C ATOM 762 C ASP A 544 -4.856 -1.117 5.489 1.00 0.00 C ATOM 763 O ASP A 544 -5.915 -0.951 4.883 1.00 0.00 O ATOM 764 CB ASP A 544 -5.193 -1.196 7.956 1.00 0.00 C ATOM 765 CG ASP A 544 -4.830 -0.547 9.288 1.00 0.00 C ATOM 766 OD1 ASP A 544 -4.459 0.615 9.276 1.00 0.00 O ATOM 767 OD2 ASP A 544 -4.931 -1.222 10.299 1.00 0.00 O ATOM 0 H ASP A 544 -6.162 0.990 6.789 1.00 0.00 H new ATOM 0 HA ASP A 544 -3.505 -0.319 6.937 1.00 0.00 H new ATOM 0 HB2 ASP A 544 -6.277 -1.240 7.847 1.00 0.00 H new ATOM 0 HB3 ASP A 544 -4.828 -2.223 7.931 1.00 0.00 H new ATOM 772 N PHE A 545 -3.892 -1.922 5.063 1.00 0.00 N ATOM 773 CA PHE A 545 -4.022 -2.682 3.821 1.00 0.00 C ATOM 774 C PHE A 545 -3.145 -3.928 3.878 1.00 0.00 C ATOM 775 O PHE A 545 -2.115 -3.930 4.555 1.00 0.00 O ATOM 776 CB PHE A 545 -3.609 -1.818 2.629 1.00 0.00 C ATOM 777 CG PHE A 545 -2.244 -1.227 2.885 1.00 0.00 C ATOM 778 CD1 PHE A 545 -2.102 -0.171 3.792 1.00 0.00 C ATOM 779 CD2 PHE A 545 -1.120 -1.735 2.222 1.00 0.00 C ATOM 780 CE1 PHE A 545 -0.841 0.377 4.034 1.00 0.00 C ATOM 781 CE2 PHE A 545 0.143 -1.186 2.464 1.00 0.00 C ATOM 782 CZ PHE A 545 0.283 -0.128 3.372 1.00 0.00 C ATOM 0 H PHE A 545 -3.011 -2.067 5.556 1.00 0.00 H new ATOM 0 HA PHE A 545 -5.063 -2.981 3.701 1.00 0.00 H new ATOM 0 HB2 PHE A 545 -3.592 -2.418 1.719 1.00 0.00 H new ATOM 0 HB3 PHE A 545 -4.338 -1.023 2.473 1.00 0.00 H new ATOM 0 HD1 PHE A 545 -2.968 0.220 4.305 1.00 0.00 H new ATOM 0 HD2 PHE A 545 -1.229 -2.551 1.523 1.00 0.00 H new ATOM 0 HE1 PHE A 545 -0.733 1.193 4.734 1.00 0.00 H new ATOM 0 HE2 PHE A 545 1.010 -1.577 1.952 1.00 0.00 H new ATOM 0 HZ PHE A 545 1.258 0.297 3.561 1.00 0.00 H new ATOM 792 N ASP A 546 -3.529 -4.983 3.160 1.00 0.00 N ATOM 793 CA ASP A 546 -2.736 -6.217 3.139 1.00 0.00 C ATOM 794 C ASP A 546 -1.947 -6.299 1.838 1.00 0.00 C ATOM 795 O ASP A 546 -2.423 -5.866 0.789 1.00 0.00 O ATOM 796 CB ASP A 546 -3.660 -7.432 3.254 1.00 0.00 C ATOM 797 CG ASP A 546 -4.385 -7.409 4.596 1.00 0.00 C ATOM 798 OD1 ASP A 546 -3.709 -7.409 5.613 1.00 0.00 O ATOM 799 OD2 ASP A 546 -5.605 -7.389 4.588 1.00 0.00 O ATOM 0 H ASP A 546 -4.375 -5.011 2.590 1.00 0.00 H new ATOM 0 HA ASP A 546 -2.045 -6.210 3.982 1.00 0.00 H new ATOM 0 HB2 ASP A 546 -4.384 -7.427 2.440 1.00 0.00 H new ATOM 0 HB3 ASP A 546 -3.081 -8.350 3.160 1.00 0.00 H new ATOM 804 N LEU A 547 -0.740 -6.856 1.905 1.00 0.00 N ATOM 805 CA LEU A 547 0.095 -6.986 0.717 1.00 0.00 C ATOM 806 C LEU A 547 -0.351 -8.188 -0.112 1.00 0.00 C ATOM 807 O LEU A 547 0.063 -8.354 -1.259 1.00 0.00 O ATOM 808 CB LEU A 547 1.562 -7.191 1.116 1.00 0.00 C ATOM 809 CG LEU A 547 2.182 -5.910 1.700 1.00 0.00 C ATOM 810 CD1 LEU A 547 2.396 -4.858 0.600 1.00 0.00 C ATOM 811 CD2 LEU A 547 1.278 -5.326 2.787 1.00 0.00 C ATOM 0 H LEU A 547 -0.323 -7.221 2.761 1.00 0.00 H new ATOM 0 HA LEU A 547 -0.006 -6.072 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 547 1.630 -7.994 1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 547 2.135 -7.507 0.244 1.00 0.00 H new ATOM 0 HG LEU A 547 3.147 -6.173 2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 547 2.835 -3.960 1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 547 3.067 -5.258 -0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 547 1.438 -4.608 0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 547 1.731 -4.420 3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 547 0.304 -5.085 2.360 1.00 0.00 H new ATOM 0 HD23 LEU A 547 1.153 -6.056 3.587 1.00 0.00 H new ATOM 823 N CYS A 548 -1.190 -9.030 0.488 1.00 0.00 N ATOM 824 CA CYS A 548 -1.683 -10.226 -0.190 1.00 0.00 C ATOM 825 C CYS A 548 -2.890 -9.892 -1.055 1.00 0.00 C ATOM 826 O CYS A 548 -3.275 -10.667 -1.930 1.00 0.00 O ATOM 827 CB CYS A 548 -2.069 -11.288 0.845 1.00 0.00 C ATOM 828 SG CYS A 548 -2.211 -12.899 0.031 1.00 0.00 S ATOM 0 H CYS A 548 -1.541 -8.907 1.438 1.00 0.00 H new ATOM 0 HA CYS A 548 -0.890 -10.613 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 548 -1.318 -11.332 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 548 -3.014 -11.023 1.319 1.00 0.00 H new ATOM 0 HG CYS A 548 -2.716 -12.742 -1.156 1.00 0.00 H new ATOM 834 N SER A 549 -3.484 -8.733 -0.799 1.00 0.00 N ATOM 835 CA SER A 549 -4.655 -8.292 -1.553 1.00 0.00 C ATOM 836 C SER A 549 -4.237 -7.524 -2.803 1.00 0.00 C ATOM 837 O SER A 549 -5.063 -6.901 -3.469 1.00 0.00 O ATOM 838 CB SER A 549 -5.529 -7.394 -0.675 1.00 0.00 C ATOM 839 OG SER A 549 -6.815 -7.265 -1.270 1.00 0.00 O ATOM 0 H SER A 549 -3.176 -8.081 -0.077 1.00 0.00 H new ATOM 0 HA SER A 549 -5.219 -9.174 -1.856 1.00 0.00 H new ATOM 0 HB2 SER A 549 -5.619 -7.819 0.325 1.00 0.00 H new ATOM 0 HB3 SER A 549 -5.067 -6.413 -0.564 1.00 0.00 H new ATOM 0 HG SER A 549 -6.723 -7.237 -2.245 1.00 0.00 H new ATOM 845 N LEU A 550 -2.943 -7.582 -3.115 1.00 0.00 N ATOM 846 CA LEU A 550 -2.409 -6.897 -4.288 1.00 0.00 C ATOM 847 C LEU A 550 -2.542 -7.773 -5.529 1.00 0.00 C ATOM 848 O LEU A 550 -2.463 -8.999 -5.444 1.00 0.00 O ATOM 849 CB LEU A 550 -0.929 -6.567 -4.077 1.00 0.00 C ATOM 850 CG LEU A 550 -0.733 -5.817 -2.755 1.00 0.00 C ATOM 851 CD1 LEU A 550 0.763 -5.541 -2.549 1.00 0.00 C ATOM 852 CD2 LEU A 550 -1.507 -4.491 -2.787 1.00 0.00 C ATOM 0 H LEU A 550 -2.248 -8.095 -2.573 1.00 0.00 H new ATOM 0 HA LEU A 550 -2.979 -5.979 -4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 550 -0.342 -7.485 -4.072 1.00 0.00 H new ATOM 0 HB3 LEU A 550 -0.563 -5.960 -4.905 1.00 0.00 H new ATOM 0 HG LEU A 550 -1.109 -6.425 -1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 550 0.909 -5.007 -1.610 1.00 0.00 H new ATOM 0 HD12 LEU A 550 1.306 -6.485 -2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 550 1.138 -4.934 -3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 550 -1.363 -3.963 -1.844 1.00 0.00 H new ATOM 0 HD22 LEU A 550 -1.139 -3.875 -3.608 1.00 0.00 H new ATOM 0 HD23 LEU A 550 -2.568 -4.693 -2.932 1.00 0.00 H new ATOM 864 N ASP A 551 -2.731 -7.137 -6.683 1.00 0.00 N ATOM 865 CA ASP A 551 -2.856 -7.865 -7.945 1.00 0.00 C ATOM 866 C ASP A 551 -1.495 -7.976 -8.618 1.00 0.00 C ATOM 867 O ASP A 551 -0.729 -7.014 -8.652 1.00 0.00 O ATOM 868 CB ASP A 551 -3.838 -7.145 -8.874 1.00 0.00 C ATOM 869 CG ASP A 551 -5.054 -6.674 -8.083 1.00 0.00 C ATOM 870 OD1 ASP A 551 -5.960 -7.471 -7.898 1.00 0.00 O ATOM 871 OD2 ASP A 551 -5.061 -5.526 -7.671 1.00 0.00 O ATOM 0 H ASP A 551 -2.801 -6.123 -6.771 1.00 0.00 H new ATOM 0 HA ASP A 551 -3.234 -8.866 -7.737 1.00 0.00 H new ATOM 0 HB2 ASP A 551 -3.348 -6.293 -9.345 1.00 0.00 H new ATOM 0 HB3 ASP A 551 -4.152 -7.815 -9.675 1.00 0.00 H new ATOM 876 N LYS A 552 -1.195 -9.158 -9.143 1.00 0.00 N ATOM 877 CA LYS A 552 0.085 -9.390 -9.803 1.00 0.00 C ATOM 878 C LYS A 552 0.491 -8.189 -10.654 1.00 0.00 C ATOM 879 O LYS A 552 1.603 -7.677 -10.530 1.00 0.00 O ATOM 880 CB LYS A 552 0.002 -10.642 -10.686 1.00 0.00 C ATOM 881 CG LYS A 552 -0.331 -11.876 -9.827 1.00 0.00 C ATOM 882 CD LYS A 552 0.951 -12.468 -9.231 1.00 0.00 C ATOM 883 CE LYS A 552 0.605 -13.713 -8.410 1.00 0.00 C ATOM 884 NZ LYS A 552 1.857 -14.445 -8.066 1.00 0.00 N ATOM 0 H LYS A 552 -1.816 -9.967 -9.125 1.00 0.00 H new ATOM 0 HA LYS A 552 0.840 -9.537 -9.031 1.00 0.00 H new ATOM 0 HB2 LYS A 552 -0.761 -10.506 -11.452 1.00 0.00 H new ATOM 0 HB3 LYS A 552 0.949 -10.795 -11.204 1.00 0.00 H new ATOM 0 HG2 LYS A 552 -1.017 -11.597 -9.027 1.00 0.00 H new ATOM 0 HG3 LYS A 552 -0.838 -12.625 -10.435 1.00 0.00 H new ATOM 0 HD2 LYS A 552 1.649 -12.727 -10.027 1.00 0.00 H new ATOM 0 HD3 LYS A 552 1.446 -11.730 -8.600 1.00 0.00 H new ATOM 0 HE2 LYS A 552 0.077 -13.427 -7.500 1.00 0.00 H new ATOM 0 HE3 LYS A 552 -0.064 -14.361 -8.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 552 1.619 -15.397 -7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 552 2.458 -14.522 -8.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 552 2.369 -13.927 -7.324 1.00 0.00 H new ATOM 898 N THR A 553 -0.416 -7.743 -11.515 1.00 0.00 N ATOM 899 CA THR A 553 -0.136 -6.600 -12.374 1.00 0.00 C ATOM 900 C THR A 553 0.009 -5.329 -11.545 1.00 0.00 C ATOM 901 O THR A 553 0.673 -4.379 -11.959 1.00 0.00 O ATOM 902 CB THR A 553 -1.256 -6.426 -13.393 1.00 0.00 C ATOM 903 OG1 THR A 553 -1.599 -7.691 -13.941 1.00 0.00 O ATOM 904 CG2 THR A 553 -0.802 -5.486 -14.512 1.00 0.00 C ATOM 0 H THR A 553 -1.343 -8.151 -11.636 1.00 0.00 H new ATOM 0 HA THR A 553 0.802 -6.784 -12.898 1.00 0.00 H new ATOM 0 HB THR A 553 -2.127 -5.996 -12.899 1.00 0.00 H new ATOM 0 HG1 THR A 553 -2.320 -7.579 -14.595 1.00 0.00 H new ATOM 0 HG21 THR A 553 -1.608 -5.367 -15.236 1.00 0.00 H new ATOM 0 HG22 THR A 553 -0.547 -4.514 -14.090 1.00 0.00 H new ATOM 0 HG23 THR A 553 0.073 -5.907 -15.008 1.00 0.00 H new ATOM 912 N THR A 554 -0.621 -5.318 -10.372 1.00 0.00 N ATOM 913 CA THR A 554 -0.559 -4.156 -9.486 1.00 0.00 C ATOM 914 C THR A 554 0.663 -4.230 -8.576 1.00 0.00 C ATOM 915 O THR A 554 1.102 -3.214 -8.038 1.00 0.00 O ATOM 916 CB THR A 554 -1.822 -4.083 -8.628 1.00 0.00 C ATOM 917 OG1 THR A 554 -2.960 -3.968 -9.471 1.00 0.00 O ATOM 918 CG2 THR A 554 -1.737 -2.867 -7.707 1.00 0.00 C ATOM 0 H THR A 554 -1.177 -6.095 -10.014 1.00 0.00 H new ATOM 0 HA THR A 554 -0.483 -3.263 -10.106 1.00 0.00 H new ATOM 0 HB THR A 554 -1.910 -4.987 -8.026 1.00 0.00 H new ATOM 0 HG1 THR A 554 -3.775 -4.067 -8.936 1.00 0.00 H new ATOM 0 HG21 THR A 554 -2.636 -2.812 -7.093 1.00 0.00 H new ATOM 0 HG22 THR A 554 -0.863 -2.959 -7.062 1.00 0.00 H new ATOM 0 HG23 THR A 554 -1.651 -1.961 -8.307 1.00 0.00 H new ATOM 926 N VAL A 555 1.214 -5.426 -8.410 1.00 0.00 N ATOM 927 CA VAL A 555 2.389 -5.597 -7.562 1.00 0.00 C ATOM 928 C VAL A 555 3.631 -5.096 -8.289 1.00 0.00 C ATOM 929 O VAL A 555 4.578 -4.620 -7.661 1.00 0.00 O ATOM 930 CB VAL A 555 2.557 -7.077 -7.196 1.00 0.00 C ATOM 931 CG1 VAL A 555 3.892 -7.293 -6.477 1.00 0.00 C ATOM 932 CG2 VAL A 555 1.414 -7.504 -6.269 1.00 0.00 C ATOM 0 H VAL A 555 0.872 -6.283 -8.845 1.00 0.00 H new ATOM 0 HA VAL A 555 2.256 -5.018 -6.648 1.00 0.00 H new ATOM 0 HB VAL A 555 2.539 -7.672 -8.109 1.00 0.00 H new ATOM 0 HG11 VAL A 555 4.001 -8.347 -6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 555 4.710 -6.991 -7.131 1.00 0.00 H new ATOM 0 HG13 VAL A 555 3.916 -6.695 -5.566 1.00 0.00 H new ATOM 0 HG21 VAL A 555 1.531 -8.556 -6.007 1.00 0.00 H new ATOM 0 HG22 VAL A 555 1.436 -6.900 -5.362 1.00 0.00 H new ATOM 0 HG23 VAL A 555 0.460 -7.361 -6.777 1.00 0.00 H new ATOM 942 N ARG A 556 3.618 -5.189 -9.612 1.00 0.00 N ATOM 943 CA ARG A 556 4.749 -4.724 -10.406 1.00 0.00 C ATOM 944 C ARG A 556 4.784 -3.198 -10.422 1.00 0.00 C ATOM 945 O ARG A 556 5.847 -2.595 -10.565 1.00 0.00 O ATOM 946 CB ARG A 556 4.635 -5.256 -11.843 1.00 0.00 C ATOM 947 CG ARG A 556 4.988 -6.757 -11.886 1.00 0.00 C ATOM 948 CD ARG A 556 6.501 -6.943 -12.064 1.00 0.00 C ATOM 949 NE ARG A 556 6.891 -8.290 -11.668 1.00 0.00 N ATOM 950 CZ ARG A 556 8.090 -8.775 -11.971 1.00 0.00 C ATOM 951 NH1 ARG A 556 8.942 -8.043 -12.634 1.00 0.00 N ATOM 952 NH2 ARG A 556 8.415 -9.985 -11.608 1.00 0.00 N ATOM 0 H ARG A 556 2.846 -5.578 -10.154 1.00 0.00 H new ATOM 0 HA ARG A 556 5.671 -5.097 -9.959 1.00 0.00 H new ATOM 0 HB2 ARG A 556 3.622 -5.102 -12.216 1.00 0.00 H new ATOM 0 HB3 ARG A 556 5.304 -4.699 -12.499 1.00 0.00 H new ATOM 0 HG2 ARG A 556 4.661 -7.241 -10.966 1.00 0.00 H new ATOM 0 HG3 ARG A 556 4.456 -7.239 -12.706 1.00 0.00 H new ATOM 0 HD2 ARG A 556 6.777 -6.767 -13.104 1.00 0.00 H new ATOM 0 HD3 ARG A 556 7.038 -6.209 -11.463 1.00 0.00 H new ATOM 0 HE ARG A 556 6.232 -8.870 -11.149 1.00 0.00 H new ATOM 0 HH11 ARG A 556 8.688 -7.098 -12.920 1.00 0.00 H new ATOM 0 HH12 ARG A 556 9.862 -8.416 -12.866 1.00 0.00 H new ATOM 0 HH21 ARG A 556 7.748 -10.559 -11.091 1.00 0.00 H new ATOM 0 HH22 ARG A 556 9.336 -10.357 -11.841 1.00 0.00 H new ATOM 966 N LYS A 557 3.614 -2.583 -10.263 1.00 0.00 N ATOM 967 CA LYS A 557 3.519 -1.126 -10.251 1.00 0.00 C ATOM 968 C LYS A 557 3.796 -0.594 -8.849 1.00 0.00 C ATOM 969 O LYS A 557 4.196 0.558 -8.679 1.00 0.00 O ATOM 970 CB LYS A 557 2.120 -0.691 -10.695 1.00 0.00 C ATOM 971 CG LYS A 557 1.878 -1.144 -12.138 1.00 0.00 C ATOM 972 CD LYS A 557 0.384 -1.054 -12.462 1.00 0.00 C ATOM 973 CE LYS A 557 -0.128 0.357 -12.153 1.00 0.00 C ATOM 974 NZ LYS A 557 -1.436 0.569 -12.833 1.00 0.00 N ATOM 0 H LYS A 557 2.725 -3.067 -10.142 1.00 0.00 H new ATOM 0 HA LYS A 557 4.260 -0.721 -10.941 1.00 0.00 H new ATOM 0 HB2 LYS A 557 1.367 -1.123 -10.036 1.00 0.00 H new ATOM 0 HB3 LYS A 557 2.024 0.392 -10.622 1.00 0.00 H new ATOM 0 HG2 LYS A 557 2.448 -0.519 -12.826 1.00 0.00 H new ATOM 0 HG3 LYS A 557 2.228 -2.167 -12.272 1.00 0.00 H new ATOM 0 HD2 LYS A 557 0.215 -1.291 -13.513 1.00 0.00 H new ATOM 0 HD3 LYS A 557 -0.170 -1.788 -11.877 1.00 0.00 H new ATOM 0 HE2 LYS A 557 -0.240 0.487 -11.077 1.00 0.00 H new ATOM 0 HE3 LYS A 557 0.595 1.100 -12.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 557 -1.785 1.526 -12.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 557 -1.315 0.461 -13.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 557 -2.123 -0.132 -12.490 1.00 0.00 H new ATOM 988 N LEU A 558 3.579 -1.442 -7.848 1.00 0.00 N ATOM 989 CA LEU A 558 3.807 -1.053 -6.461 1.00 0.00 C ATOM 990 C LEU A 558 5.287 -1.169 -6.107 1.00 0.00 C ATOM 991 O LEU A 558 5.950 -0.167 -5.840 1.00 0.00 O ATOM 992 CB LEU A 558 2.978 -1.942 -5.526 1.00 0.00 C ATOM 993 CG LEU A 558 1.505 -1.501 -5.543 1.00 0.00 C ATOM 994 CD1 LEU A 558 0.654 -2.571 -4.853 1.00 0.00 C ATOM 995 CD2 LEU A 558 1.331 -0.148 -4.817 1.00 0.00 C ATOM 0 H LEU A 558 3.247 -2.399 -7.971 1.00 0.00 H new ATOM 0 HA LEU A 558 3.500 -0.014 -6.338 1.00 0.00 H new ATOM 0 HB2 LEU A 558 3.057 -2.984 -5.838 1.00 0.00 H new ATOM 0 HB3 LEU A 558 3.372 -1.882 -4.511 1.00 0.00 H new ATOM 0 HG LEU A 558 1.183 -1.379 -6.577 1.00 0.00 H new ATOM 0 HD11 LEU A 558 -0.392 -2.265 -4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 558 0.759 -3.518 -5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 558 0.988 -2.693 -3.823 1.00 0.00 H new ATOM 0 HD21 LEU A 558 0.281 0.145 -4.841 1.00 0.00 H new ATOM 0 HD22 LEU A 558 1.657 -0.246 -3.782 1.00 0.00 H new ATOM 0 HD23 LEU A 558 1.932 0.613 -5.316 1.00 0.00 H new ATOM 1007 N GLN A 559 5.795 -2.395 -6.102 1.00 0.00 N ATOM 1008 CA GLN A 559 7.198 -2.629 -5.774 1.00 0.00 C ATOM 1009 C GLN A 559 8.098 -1.612 -6.471 1.00 0.00 C ATOM 1010 O GLN A 559 9.162 -1.260 -5.962 1.00 0.00 O ATOM 1011 CB GLN A 559 7.597 -4.046 -6.188 1.00 0.00 C ATOM 1012 CG GLN A 559 6.804 -5.058 -5.359 1.00 0.00 C ATOM 1013 CD GLN A 559 7.360 -6.461 -5.576 1.00 0.00 C ATOM 1014 OE1 GLN A 559 7.061 -7.109 -6.669 1.00 0.00 O flip ATOM 1015 NE2 GLN A 559 8.084 -6.981 -4.727 1.00 0.00 N flip ATOM 0 H GLN A 559 5.263 -3.237 -6.319 1.00 0.00 H new ATOM 0 HA GLN A 559 7.323 -2.516 -4.697 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.401 -4.196 -7.250 1.00 0.00 H new ATOM 0 HB3 GLN A 559 8.666 -4.194 -6.037 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.858 -4.796 -4.302 1.00 0.00 H new ATOM 0 HG3 GLN A 559 5.752 -5.027 -5.642 1.00 0.00 H new ATOM 0 HE21 GLN A 559 8.316 -6.472 -3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 559 8.452 -7.920 -4.877 1.00 0.00 H new ATOM 1024 N SER A 560 7.662 -1.138 -7.635 1.00 0.00 N ATOM 1025 CA SER A 560 8.441 -0.155 -8.388 1.00 0.00 C ATOM 1026 C SER A 560 8.576 1.144 -7.595 1.00 0.00 C ATOM 1027 O SER A 560 9.659 1.728 -7.535 1.00 0.00 O ATOM 1028 CB SER A 560 7.763 0.131 -9.727 1.00 0.00 C ATOM 1029 OG SER A 560 7.756 -1.054 -10.514 1.00 0.00 O ATOM 0 H SER A 560 6.784 -1.414 -8.075 1.00 0.00 H new ATOM 0 HA SER A 560 9.436 -0.564 -8.564 1.00 0.00 H new ATOM 0 HB2 SER A 560 6.743 0.479 -9.564 1.00 0.00 H new ATOM 0 HB3 SER A 560 8.291 0.927 -10.252 1.00 0.00 H new ATOM 0 HG SER A 560 6.831 -1.315 -10.704 1.00 0.00 H new ATOM 1035 N TYR A 561 7.483 1.597 -6.992 1.00 0.00 N ATOM 1036 CA TYR A 561 7.519 2.833 -6.213 1.00 0.00 C ATOM 1037 C TYR A 561 8.639 2.765 -5.175 1.00 0.00 C ATOM 1038 O TYR A 561 9.149 3.796 -4.733 1.00 0.00 O ATOM 1039 CB TYR A 561 6.167 3.062 -5.504 1.00 0.00 C ATOM 1040 CG TYR A 561 5.219 3.835 -6.404 1.00 0.00 C ATOM 1041 CD1 TYR A 561 5.552 5.128 -6.825 1.00 0.00 C ATOM 1042 CD2 TYR A 561 4.008 3.260 -6.808 1.00 0.00 C ATOM 1043 CE1 TYR A 561 4.677 5.843 -7.650 1.00 0.00 C ATOM 1044 CE2 TYR A 561 3.134 3.975 -7.633 1.00 0.00 C ATOM 1045 CZ TYR A 561 3.468 5.265 -8.056 1.00 0.00 C ATOM 1046 OH TYR A 561 2.605 5.970 -8.870 1.00 0.00 O ATOM 0 H TYR A 561 6.573 1.137 -7.025 1.00 0.00 H new ATOM 0 HA TYR A 561 7.707 3.665 -6.892 1.00 0.00 H new ATOM 0 HB2 TYR A 561 5.723 2.103 -5.236 1.00 0.00 H new ATOM 0 HB3 TYR A 561 6.325 3.611 -4.575 1.00 0.00 H new ATOM 0 HD1 TYR A 561 6.485 5.574 -6.513 1.00 0.00 H new ATOM 0 HD2 TYR A 561 3.749 2.263 -6.482 1.00 0.00 H new ATOM 0 HE1 TYR A 561 4.934 6.841 -7.974 1.00 0.00 H new ATOM 0 HE2 TYR A 561 2.200 3.530 -7.944 1.00 0.00 H new ATOM 0 HH TYR A 561 1.813 5.424 -9.058 1.00 0.00 H new ATOM 1056 N LEU A 562 9.025 1.547 -4.795 1.00 0.00 N ATOM 1057 CA LEU A 562 10.096 1.352 -3.814 1.00 0.00 C ATOM 1058 C LEU A 562 11.327 0.754 -4.489 1.00 0.00 C ATOM 1059 O LEU A 562 12.437 0.835 -3.962 1.00 0.00 O ATOM 1060 CB LEU A 562 9.612 0.411 -2.696 1.00 0.00 C ATOM 1061 CG LEU A 562 8.708 1.181 -1.711 1.00 0.00 C ATOM 1062 CD1 LEU A 562 7.749 0.207 -1.013 1.00 0.00 C ATOM 1063 CD2 LEU A 562 9.569 1.902 -0.651 1.00 0.00 C ATOM 0 H LEU A 562 8.615 0.683 -5.149 1.00 0.00 H new ATOM 0 HA LEU A 562 10.361 2.319 -3.386 1.00 0.00 H new ATOM 0 HB2 LEU A 562 9.063 -0.427 -3.127 1.00 0.00 H new ATOM 0 HB3 LEU A 562 10.468 -0.007 -2.166 1.00 0.00 H new ATOM 0 HG LEU A 562 8.133 1.920 -2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 562 7.113 0.757 -0.319 1.00 0.00 H new ATOM 0 HD12 LEU A 562 7.128 -0.289 -1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 562 8.324 -0.540 -0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 562 8.920 2.442 0.039 1.00 0.00 H new ATOM 0 HD22 LEU A 562 10.156 1.168 -0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 562 10.240 2.605 -1.144 1.00 0.00 H new ATOM 1179 N LYS B 878 -1.346 -13.558 6.157 1.00 0.00 N ATOM 1180 CA LYS B 878 -1.352 -12.327 5.378 1.00 0.00 C ATOM 1181 C LYS B 878 -0.275 -11.378 5.890 1.00 0.00 C ATOM 1182 O LYS B 878 0.653 -11.792 6.584 1.00 0.00 O ATOM 1183 CB LYS B 878 -2.720 -11.649 5.478 1.00 0.00 C ATOM 1184 CG LYS B 878 -3.809 -12.609 4.989 1.00 0.00 C ATOM 1185 CD LYS B 878 -5.097 -11.827 4.712 1.00 0.00 C ATOM 1186 CE LYS B 878 -5.606 -11.185 6.006 1.00 0.00 C ATOM 1187 NZ LYS B 878 -4.828 -9.945 6.286 1.00 0.00 N ATOM 0 HA LYS B 878 -1.148 -12.573 4.336 1.00 0.00 H new ATOM 0 HB2 LYS B 878 -2.917 -11.356 6.509 1.00 0.00 H new ATOM 0 HB3 LYS B 878 -2.730 -10.738 4.880 1.00 0.00 H new ATOM 0 HG2 LYS B 878 -3.479 -13.118 4.084 1.00 0.00 H new ATOM 0 HG3 LYS B 878 -3.993 -13.379 5.739 1.00 0.00 H new ATOM 0 HD2 LYS B 878 -4.911 -11.058 3.963 1.00 0.00 H new ATOM 0 HD3 LYS B 878 -5.857 -12.493 4.303 1.00 0.00 H new ATOM 0 HE2 LYS B 878 -6.666 -10.949 5.915 1.00 0.00 H new ATOM 0 HE3 LYS B 878 -5.506 -11.885 6.836 1.00 0.00 H new ATOM 0 HZ1 LYS B 878 -4.281 -10.069 7.162 1.00 0.00 H new ATOM 0 HZ2 LYS B 878 -4.178 -9.757 5.496 1.00 0.00 H new ATOM 0 HZ3 LYS B 878 -5.481 -9.143 6.396 1.00 0.00 H new ATOM 1201 N LEU B 879 -0.412 -10.104 5.544 1.00 0.00 N ATOM 1202 CA LEU B 879 0.542 -9.080 5.959 1.00 0.00 C ATOM 1203 C LEU B 879 -0.198 -7.769 6.215 1.00 0.00 C ATOM 1204 O LEU B 879 -0.319 -6.949 5.311 1.00 0.00 O ATOM 1205 CB LEU B 879 1.553 -8.845 4.827 1.00 0.00 C ATOM 1206 CG LEU B 879 2.585 -9.985 4.745 1.00 0.00 C ATOM 1207 CD1 LEU B 879 3.170 -10.037 3.327 1.00 0.00 C ATOM 1208 CD2 LEU B 879 3.725 -9.743 5.752 1.00 0.00 C ATOM 0 H LEU B 879 -1.180 -9.752 4.973 1.00 0.00 H new ATOM 0 HA LEU B 879 1.051 -9.409 6.865 1.00 0.00 H new ATOM 0 HB2 LEU B 879 1.024 -8.763 3.877 1.00 0.00 H new ATOM 0 HB3 LEU B 879 2.068 -7.898 4.989 1.00 0.00 H new ATOM 0 HG LEU B 879 2.092 -10.928 4.982 1.00 0.00 H new ATOM 0 HD11 LEU B 879 3.901 -10.843 3.264 1.00 0.00 H new ATOM 0 HD12 LEU B 879 2.369 -10.217 2.610 1.00 0.00 H new ATOM 0 HD13 LEU B 879 3.655 -9.088 3.099 1.00 0.00 H new ATOM 0 HD21 LEU B 879 4.448 -10.556 5.685 1.00 0.00 H new ATOM 0 HD22 LEU B 879 4.218 -8.798 5.523 1.00 0.00 H new ATOM 0 HD23 LEU B 879 3.316 -9.704 6.762 1.00 0.00 H new ATOM 1220 N PRO B 880 -0.698 -7.543 7.402 1.00 0.00 N ATOM 1221 CA PRO B 880 -1.439 -6.292 7.711 1.00 0.00 C ATOM 1222 C PRO B 880 -0.498 -5.117 7.983 1.00 0.00 C ATOM 1223 O PRO B 880 0.527 -5.260 8.649 1.00 0.00 O ATOM 1224 CB PRO B 880 -2.256 -6.666 8.951 1.00 0.00 C ATOM 1225 CG PRO B 880 -1.430 -7.699 9.657 1.00 0.00 C ATOM 1226 CD PRO B 880 -0.619 -8.436 8.574 1.00 0.00 C ATOM 0 HA PRO B 880 -2.057 -5.953 6.880 1.00 0.00 H new ATOM 0 HB2 PRO B 880 -2.431 -5.798 9.586 1.00 0.00 H new ATOM 0 HB3 PRO B 880 -3.234 -7.062 8.676 1.00 0.00 H new ATOM 0 HG2 PRO B 880 -0.767 -7.232 10.386 1.00 0.00 H new ATOM 0 HG3 PRO B 880 -2.066 -8.395 10.204 1.00 0.00 H new ATOM 0 HD2 PRO B 880 0.413 -8.595 8.887 1.00 0.00 H new ATOM 0 HD3 PRO B 880 -1.041 -9.417 8.358 1.00 0.00 H new ATOM 1234 N VAL B 881 -0.878 -3.947 7.463 1.00 0.00 N ATOM 1235 CA VAL B 881 -0.098 -2.718 7.642 1.00 0.00 C ATOM 1236 C VAL B 881 -0.975 -1.621 8.233 1.00 0.00 C ATOM 1237 O VAL B 881 -2.200 -1.727 8.230 1.00 0.00 O ATOM 1238 CB VAL B 881 0.471 -2.253 6.300 1.00 0.00 C ATOM 1239 CG1 VAL B 881 1.248 -0.945 6.483 1.00 0.00 C ATOM 1240 CG2 VAL B 881 1.410 -3.328 5.756 1.00 0.00 C ATOM 0 H VAL B 881 -1.727 -3.824 6.911 1.00 0.00 H new ATOM 0 HA VAL B 881 0.725 -2.926 8.326 1.00 0.00 H new ATOM 0 HB VAL B 881 -0.348 -2.085 5.601 1.00 0.00 H new ATOM 0 HG11 VAL B 881 1.649 -0.622 5.522 1.00 0.00 H new ATOM 0 HG12 VAL B 881 0.581 -0.177 6.874 1.00 0.00 H new ATOM 0 HG13 VAL B 881 2.068 -1.104 7.183 1.00 0.00 H new ATOM 0 HG21 VAL B 881 1.819 -3.003 4.799 1.00 0.00 H new ATOM 0 HG22 VAL B 881 2.224 -3.491 6.462 1.00 0.00 H new ATOM 0 HG23 VAL B 881 0.858 -4.257 5.618 1.00 0.00 H new ATOM 1250 N SER B 882 -0.340 -0.575 8.750 1.00 0.00 N ATOM 1251 CA SER B 882 -1.077 0.537 9.348 1.00 0.00 C ATOM 1252 C SER B 882 -0.322 1.856 9.187 1.00 0.00 C ATOM 1253 O SER B 882 0.861 1.952 9.515 1.00 0.00 O ATOM 1254 CB SER B 882 -1.311 0.266 10.834 1.00 0.00 C ATOM 1255 OG SER B 882 -1.726 -1.083 11.006 1.00 0.00 O ATOM 0 H SER B 882 0.675 -0.472 8.768 1.00 0.00 H new ATOM 0 HA SER B 882 -2.033 0.622 8.830 1.00 0.00 H new ATOM 0 HB2 SER B 882 -0.397 0.452 11.398 1.00 0.00 H new ATOM 0 HB3 SER B 882 -2.070 0.944 11.224 1.00 0.00 H new ATOM 0 HG SER B 882 -2.682 -1.160 10.803 1.00 0.00 H new ATOM 1261 N ILE B 883 -1.023 2.871 8.679 1.00 0.00 N ATOM 1262 CA ILE B 883 -0.435 4.199 8.468 1.00 0.00 C ATOM 1263 C ILE B 883 -1.402 5.276 8.980 1.00 0.00 C ATOM 1264 O ILE B 883 -2.597 5.203 8.698 1.00 0.00 O ATOM 1265 CB ILE B 883 -0.191 4.418 6.968 1.00 0.00 C ATOM 1266 CG1 ILE B 883 0.661 3.273 6.413 1.00 0.00 C ATOM 1267 CG2 ILE B 883 0.538 5.747 6.735 1.00 0.00 C ATOM 1268 CD1 ILE B 883 0.916 3.492 4.915 1.00 0.00 C ATOM 0 H ILE B 883 -2.003 2.800 8.404 1.00 0.00 H new ATOM 0 HA ILE B 883 0.509 4.265 9.009 1.00 0.00 H new ATOM 0 HB ILE B 883 -1.154 4.444 6.458 1.00 0.00 H new ATOM 0 HG12 ILE B 883 1.609 3.220 6.949 1.00 0.00 H new ATOM 0 HG13 ILE B 883 0.153 2.321 6.569 1.00 0.00 H new ATOM 0 HG21 ILE B 883 0.704 5.889 5.667 1.00 0.00 H new ATOM 0 HG22 ILE B 883 -0.068 6.567 7.120 1.00 0.00 H new ATOM 0 HG23 ILE B 883 1.497 5.731 7.252 1.00 0.00 H new ATOM 0 HD11 ILE B 883 1.523 2.674 4.526 1.00 0.00 H new ATOM 0 HD12 ILE B 883 -0.036 3.522 4.385 1.00 0.00 H new ATOM 0 HD13 ILE B 883 1.442 4.435 4.770 1.00 0.00 H new ATOM 1280 N PRO B 884 -0.939 6.275 9.706 1.00 0.00 N ATOM 1281 CA PRO B 884 -1.841 7.351 10.213 1.00 0.00 C ATOM 1282 C PRO B 884 -2.335 8.238 9.070 1.00 0.00 C ATOM 1283 O PRO B 884 -1.553 8.666 8.220 1.00 0.00 O ATOM 1284 CB PRO B 884 -0.968 8.130 11.208 1.00 0.00 C ATOM 1285 CG PRO B 884 0.438 7.897 10.755 1.00 0.00 C ATOM 1286 CD PRO B 884 0.461 6.500 10.125 1.00 0.00 C ATOM 0 HA PRO B 884 -2.745 6.961 10.681 1.00 0.00 H new ATOM 0 HB2 PRO B 884 -1.214 9.192 11.201 1.00 0.00 H new ATOM 0 HB3 PRO B 884 -1.118 7.774 12.227 1.00 0.00 H new ATOM 0 HG2 PRO B 884 0.744 8.654 10.033 1.00 0.00 H new ATOM 0 HG3 PRO B 884 1.132 7.957 11.594 1.00 0.00 H new ATOM 0 HD2 PRO B 884 1.144 6.456 9.277 1.00 0.00 H new ATOM 0 HD3 PRO B 884 0.790 5.745 10.839 1.00 0.00 H new ATOM 1294 N LEU B 885 -3.635 8.509 9.058 1.00 0.00 N ATOM 1295 CA LEU B 885 -4.224 9.345 8.020 1.00 0.00 C ATOM 1296 C LEU B 885 -3.607 10.738 8.043 1.00 0.00 C ATOM 1297 O LEU B 885 -3.771 11.516 7.102 1.00 0.00 O ATOM 1298 CB LEU B 885 -5.738 9.464 8.229 1.00 0.00 C ATOM 1299 CG LEU B 885 -6.358 8.080 8.424 1.00 0.00 C ATOM 1300 CD1 LEU B 885 -7.881 8.218 8.505 1.00 0.00 C ATOM 1301 CD2 LEU B 885 -5.987 7.168 7.246 1.00 0.00 C ATOM 0 H LEU B 885 -4.298 8.164 9.752 1.00 0.00 H new ATOM 0 HA LEU B 885 -4.025 8.878 7.055 1.00 0.00 H new ATOM 0 HB2 LEU B 885 -5.944 10.088 9.099 1.00 0.00 H new ATOM 0 HB3 LEU B 885 -6.193 9.956 7.369 1.00 0.00 H new ATOM 0 HG LEU B 885 -5.978 7.641 9.346 1.00 0.00 H new ATOM 0 HD11 LEU B 885 -8.329 7.234 8.644 1.00 0.00 H new ATOM 0 HD12 LEU B 885 -8.144 8.859 9.347 1.00 0.00 H new ATOM 0 HD13 LEU B 885 -8.256 8.660 7.582 1.00 0.00 H new ATOM 0 HD21 LEU B 885 -6.433 6.184 7.393 1.00 0.00 H new ATOM 0 HD22 LEU B 885 -6.362 7.601 6.319 1.00 0.00 H new ATOM 0 HD23 LEU B 885 -4.903 7.070 7.189 1.00 0.00 H new ATOM 1313 N ALA B 886 -2.887 11.042 9.117 1.00 0.00 N ATOM 1314 CA ALA B 886 -2.237 12.339 9.250 1.00 0.00 C ATOM 1315 C ALA B 886 -0.974 12.388 8.390 1.00 0.00 C ATOM 1316 O ALA B 886 -0.522 13.465 7.999 1.00 0.00 O ATOM 1317 CB ALA B 886 -1.873 12.585 10.714 1.00 0.00 C ATOM 0 H ALA B 886 -2.739 10.411 9.905 1.00 0.00 H new ATOM 0 HA ALA B 886 -2.924 13.114 8.912 1.00 0.00 H new ATOM 0 HB1 ALA B 886 -1.387 13.556 10.810 1.00 0.00 H new ATOM 0 HB2 ALA B 886 -2.778 12.571 11.321 1.00 0.00 H new ATOM 0 HB3 ALA B 886 -1.194 11.804 11.056 1.00 0.00 H new ATOM 1323 N SER B 887 -0.398 11.220 8.113 1.00 0.00 N ATOM 1324 CA SER B 887 0.826 11.148 7.315 1.00 0.00 C ATOM 1325 C SER B 887 0.510 11.091 5.824 1.00 0.00 C ATOM 1326 O SER B 887 1.398 11.252 4.987 1.00 0.00 O ATOM 1327 CB SER B 887 1.631 9.909 7.705 1.00 0.00 C ATOM 1328 OG SER B 887 0.782 8.768 7.674 1.00 0.00 O ATOM 0 H SER B 887 -0.755 10.317 8.426 1.00 0.00 H new ATOM 0 HA SER B 887 1.408 12.048 7.514 1.00 0.00 H new ATOM 0 HB2 SER B 887 2.467 9.773 7.019 1.00 0.00 H new ATOM 0 HB3 SER B 887 2.054 10.035 8.702 1.00 0.00 H new ATOM 0 HG SER B 887 -0.121 9.040 7.408 1.00 0.00 H new ATOM 1334 N VAL B 888 -0.760 10.855 5.501 1.00 0.00 N ATOM 1335 CA VAL B 888 -1.195 10.768 4.111 1.00 0.00 C ATOM 1336 C VAL B 888 -2.545 11.453 3.948 1.00 0.00 C ATOM 1337 O VAL B 888 -3.029 12.129 4.856 1.00 0.00 O ATOM 1338 CB VAL B 888 -1.306 9.298 3.690 1.00 0.00 C ATOM 1339 CG1 VAL B 888 0.095 8.717 3.477 1.00 0.00 C ATOM 1340 CG2 VAL B 888 -2.023 8.507 4.785 1.00 0.00 C ATOM 0 H VAL B 888 -1.505 10.721 6.184 1.00 0.00 H new ATOM 0 HA VAL B 888 -0.462 11.267 3.477 1.00 0.00 H new ATOM 0 HB VAL B 888 -1.872 9.230 2.761 1.00 0.00 H new ATOM 0 HG11 VAL B 888 0.014 7.672 3.178 1.00 0.00 H new ATOM 0 HG12 VAL B 888 0.607 9.279 2.696 1.00 0.00 H new ATOM 0 HG13 VAL B 888 0.662 8.786 4.405 1.00 0.00 H new ATOM 0 HG21 VAL B 888 -2.102 7.462 4.486 1.00 0.00 H new ATOM 0 HG22 VAL B 888 -1.457 8.577 5.714 1.00 0.00 H new ATOM 0 HG23 VAL B 888 -3.021 8.918 4.936 1.00 0.00 H new ATOM 1350 N VAL B 889 -3.154 11.253 2.787 1.00 0.00 N ATOM 1351 CA VAL B 889 -4.465 11.830 2.488 1.00 0.00 C ATOM 1352 C VAL B 889 -5.303 10.820 1.713 1.00 0.00 C ATOM 1353 O VAL B 889 -5.045 10.549 0.542 1.00 0.00 O ATOM 1354 CB VAL B 889 -4.290 13.104 1.663 1.00 0.00 C ATOM 1355 CG1 VAL B 889 -5.580 13.929 1.701 1.00 0.00 C ATOM 1356 CG2 VAL B 889 -3.142 13.927 2.249 1.00 0.00 C ATOM 0 H VAL B 889 -2.761 10.693 2.031 1.00 0.00 H new ATOM 0 HA VAL B 889 -4.974 12.076 3.420 1.00 0.00 H new ATOM 0 HB VAL B 889 -4.065 12.839 0.630 1.00 0.00 H new ATOM 0 HG11 VAL B 889 -5.449 14.836 1.111 1.00 0.00 H new ATOM 0 HG12 VAL B 889 -6.400 13.342 1.287 1.00 0.00 H new ATOM 0 HG13 VAL B 889 -5.810 14.197 2.732 1.00 0.00 H new ATOM 0 HG21 VAL B 889 -3.012 14.838 1.665 1.00 0.00 H new ATOM 0 HG22 VAL B 889 -3.372 14.188 3.282 1.00 0.00 H new ATOM 0 HG23 VAL B 889 -2.223 13.342 2.219 1.00 0.00 H new ATOM 1366 N LEU B 890 -6.312 10.268 2.382 1.00 0.00 N ATOM 1367 CA LEU B 890 -7.198 9.284 1.761 1.00 0.00 C ATOM 1368 C LEU B 890 -8.405 9.990 1.121 1.00 0.00 C ATOM 1369 O LEU B 890 -9.230 10.559 1.836 1.00 0.00 O ATOM 1370 CB LEU B 890 -7.694 8.286 2.828 1.00 0.00 C ATOM 1371 CG LEU B 890 -6.681 7.141 3.014 1.00 0.00 C ATOM 1372 CD1 LEU B 890 -6.627 6.250 1.753 1.00 0.00 C ATOM 1373 CD2 LEU B 890 -5.294 7.729 3.303 1.00 0.00 C ATOM 0 H LEU B 890 -6.537 10.484 3.353 1.00 0.00 H new ATOM 0 HA LEU B 890 -6.646 8.749 0.989 1.00 0.00 H new ATOM 0 HB2 LEU B 890 -7.844 8.803 3.776 1.00 0.00 H new ATOM 0 HB3 LEU B 890 -8.660 7.879 2.531 1.00 0.00 H new ATOM 0 HG LEU B 890 -6.997 6.523 3.855 1.00 0.00 H new ATOM 0 HD11 LEU B 890 -5.905 5.447 1.905 1.00 0.00 H new ATOM 0 HD12 LEU B 890 -7.612 5.822 1.567 1.00 0.00 H new ATOM 0 HD13 LEU B 890 -6.325 6.851 0.895 1.00 0.00 H new ATOM 0 HD21 LEU B 890 -4.576 6.920 3.435 1.00 0.00 H new ATOM 0 HD22 LEU B 890 -4.984 8.357 2.468 1.00 0.00 H new ATOM 0 HD23 LEU B 890 -5.335 8.329 4.212 1.00 0.00 H new