USER MOD reduce.3.24.130724 H: found=0, std=0, add=647, rem=0, adj=17 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 539 THR OG1 : rot -86:sc= 0.217 USER MOD Set 1.2: A 540 ASN :FLIP amide:sc= 0.451 F(o=-0.45,f=0.67) USER MOD Single : A 501 LYS NZ :NH3+ -156:sc= -1.2 (180deg=-1.92) USER MOD Single : A 503 TYR OH : rot 180:sc= -0.815 USER MOD Single : A 511 HIS : no HD1:sc= -5.91! C(o=-5.9!,f=-9.3!) USER MOD Single : A 515 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 521 HIS : no HD1:sc= -0.222 K(o=-0.22,f=-1.3) USER MOD Single : A 524 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 525 GLN : amide:sc= -0.11 K(o=-0.11,f=-2.5!) USER MOD Single : A 528 ASN : amide:sc= -0.448 K(o=-0.45,f=-1.9!) USER MOD Single : A 533 THR OG1 : rot -51:sc= 0.562 USER MOD Single : A 535 HIS : no HD1:sc= -0.0123 X(o=-0.012,f=-0.31) USER MOD Single : A 537 HIS : no HD1:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 541 THR OG1 : rot 56:sc= 0.498 USER MOD Single : A 542 THR OG1 : rot -100:sc= -0.587 USER MOD Single : A 548 CYS SG : rot -25:sc= 0.911 USER MOD Single : A 549 SER OG : rot -61:sc= 0.182 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= -0.0926 USER MOD Single : A 557 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN : amide:sc= -0.991 K(o=-0.99,f=-2!) USER MOD Single : A 560 SER OG : rot 180:sc= 0 USER MOD Single : A 561 TYR OH : rot 180:sc= 0 USER MOD Single : B 878 LYS NZ :NH3+ 164:sc=-0.00958 (180deg=-0.168) USER MOD Single : B 882 SER OG : rot -65:sc= 1.27 USER MOD Single : B 887 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 501 6.522 -20.065 -3.164 1.00 0.00 N ATOM 16 CA LYS A 501 6.965 -19.622 -1.847 1.00 0.00 C ATOM 17 C LYS A 501 7.745 -18.315 -1.956 1.00 0.00 C ATOM 18 O LYS A 501 8.117 -17.716 -0.947 1.00 0.00 O ATOM 19 CB LYS A 501 7.849 -20.693 -1.206 1.00 0.00 C ATOM 20 CG LYS A 501 7.058 -21.997 -1.078 1.00 0.00 C ATOM 21 CD LYS A 501 7.790 -22.951 -0.129 1.00 0.00 C ATOM 22 CE LYS A 501 9.218 -23.181 -0.633 1.00 0.00 C ATOM 23 NZ LYS A 501 9.202 -23.353 -2.114 1.00 0.00 N ATOM 0 HA LYS A 501 6.085 -19.457 -1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 501 8.741 -20.854 -1.812 1.00 0.00 H new ATOM 0 HB3 LYS A 501 8.186 -20.362 -0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 501 6.056 -21.791 -0.701 1.00 0.00 H new ATOM 0 HG3 LYS A 501 6.941 -22.461 -2.057 1.00 0.00 H new ATOM 0 HD2 LYS A 501 7.812 -22.533 0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 501 7.257 -23.900 -0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 501 9.851 -22.336 -0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 501 9.644 -24.065 -0.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 501 10.040 -23.892 -2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 501 8.343 -23.867 -2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 501 9.212 -22.419 -2.572 1.00 0.00 H new ATOM 37 N ALA A 502 7.990 -17.878 -3.188 1.00 0.00 N ATOM 38 CA ALA A 502 8.728 -16.640 -3.422 1.00 0.00 C ATOM 39 C ALA A 502 7.797 -15.435 -3.340 1.00 0.00 C ATOM 40 O ALA A 502 8.140 -14.407 -2.756 1.00 0.00 O ATOM 41 CB ALA A 502 9.386 -16.682 -4.803 1.00 0.00 C ATOM 0 H ALA A 502 7.690 -18.360 -4.036 1.00 0.00 H new ATOM 0 HA ALA A 502 9.494 -16.545 -2.653 1.00 0.00 H new ATOM 0 HB1 ALA A 502 9.935 -15.756 -4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 502 10.074 -17.526 -4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 502 8.618 -16.794 -5.569 1.00 0.00 H new ATOM 47 N TYR A 503 6.619 -15.569 -3.940 1.00 0.00 N ATOM 48 CA TYR A 503 5.642 -14.483 -3.943 1.00 0.00 C ATOM 49 C TYR A 503 5.532 -13.855 -2.557 1.00 0.00 C ATOM 50 O TYR A 503 5.729 -12.650 -2.397 1.00 0.00 O ATOM 51 CB TYR A 503 4.274 -15.017 -4.373 1.00 0.00 C ATOM 52 CG TYR A 503 3.360 -13.857 -4.695 1.00 0.00 C ATOM 53 CD1 TYR A 503 3.639 -13.039 -5.795 1.00 0.00 C ATOM 54 CD2 TYR A 503 2.239 -13.596 -3.896 1.00 0.00 C ATOM 55 CE1 TYR A 503 2.800 -11.962 -6.097 1.00 0.00 C ATOM 56 CE2 TYR A 503 1.400 -12.519 -4.199 1.00 0.00 C ATOM 57 CZ TYR A 503 1.680 -11.701 -5.300 1.00 0.00 C ATOM 58 OH TYR A 503 0.851 -10.639 -5.598 1.00 0.00 O ATOM 0 H TYR A 503 6.318 -16.413 -4.428 1.00 0.00 H new ATOM 0 HA TYR A 503 5.975 -13.721 -4.648 1.00 0.00 H new ATOM 0 HB2 TYR A 503 4.381 -15.663 -5.245 1.00 0.00 H new ATOM 0 HB3 TYR A 503 3.842 -15.624 -3.578 1.00 0.00 H new ATOM 0 HD1 TYR A 503 4.503 -13.239 -6.411 1.00 0.00 H new ATOM 0 HD2 TYR A 503 2.023 -14.227 -3.046 1.00 0.00 H new ATOM 0 HE1 TYR A 503 3.017 -11.331 -6.946 1.00 0.00 H new ATOM 0 HE2 TYR A 503 0.536 -12.318 -3.583 1.00 0.00 H new ATOM 0 HH TYR A 503 0.121 -10.601 -4.945 1.00 0.00 H new ATOM 68 N LEU A 504 5.224 -14.674 -1.555 1.00 0.00 N ATOM 69 CA LEU A 504 5.098 -14.173 -0.189 1.00 0.00 C ATOM 70 C LEU A 504 6.273 -13.256 0.150 1.00 0.00 C ATOM 71 O LEU A 504 6.084 -12.163 0.684 1.00 0.00 O ATOM 72 CB LEU A 504 5.055 -15.348 0.799 1.00 0.00 C ATOM 73 CG LEU A 504 3.661 -15.987 0.793 1.00 0.00 C ATOM 74 CD1 LEU A 504 3.377 -16.598 -0.584 1.00 0.00 C ATOM 75 CD2 LEU A 504 3.601 -17.082 1.860 1.00 0.00 C ATOM 0 H LEU A 504 5.059 -15.675 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 504 4.172 -13.604 -0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 504 5.806 -16.090 0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 504 5.300 -15.000 1.802 1.00 0.00 H new ATOM 0 HG LEU A 504 2.913 -15.224 1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 504 2.386 -17.051 -0.584 1.00 0.00 H new ATOM 0 HD12 LEU A 504 3.419 -15.818 -1.344 1.00 0.00 H new ATOM 0 HD13 LEU A 504 4.124 -17.360 -0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 504 2.611 -17.538 1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 504 4.351 -17.842 1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 504 3.798 -16.647 2.840 1.00 0.00 H new ATOM 87 N ASP A 505 7.482 -13.709 -0.165 1.00 0.00 N ATOM 88 CA ASP A 505 8.677 -12.919 0.110 1.00 0.00 C ATOM 89 C ASP A 505 8.511 -11.495 -0.419 1.00 0.00 C ATOM 90 O ASP A 505 8.921 -10.532 0.229 1.00 0.00 O ATOM 91 CB ASP A 505 9.901 -13.571 -0.540 1.00 0.00 C ATOM 92 CG ASP A 505 11.181 -13.015 0.078 1.00 0.00 C ATOM 93 OD1 ASP A 505 11.204 -12.836 1.284 1.00 0.00 O ATOM 94 OD2 ASP A 505 12.118 -12.777 -0.666 1.00 0.00 O ATOM 0 H ASP A 505 7.660 -14.611 -0.607 1.00 0.00 H new ATOM 0 HA ASP A 505 8.822 -12.879 1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 505 9.862 -14.652 -0.404 1.00 0.00 H new ATOM 0 HB3 ASP A 505 9.895 -13.384 -1.614 1.00 0.00 H new ATOM 99 N GLU A 506 7.909 -11.370 -1.597 1.00 0.00 N ATOM 100 CA GLU A 506 7.694 -10.059 -2.202 1.00 0.00 C ATOM 101 C GLU A 506 6.739 -9.230 -1.350 1.00 0.00 C ATOM 102 O GLU A 506 6.771 -8.001 -1.381 1.00 0.00 O ATOM 103 CB GLU A 506 7.119 -10.219 -3.610 1.00 0.00 C ATOM 104 CG GLU A 506 8.006 -11.164 -4.421 1.00 0.00 C ATOM 105 CD GLU A 506 7.547 -11.190 -5.875 1.00 0.00 C ATOM 106 OE1 GLU A 506 6.644 -11.952 -6.177 1.00 0.00 O ATOM 107 OE2 GLU A 506 8.106 -10.447 -6.666 1.00 0.00 O ATOM 0 H GLU A 506 7.563 -12.155 -2.149 1.00 0.00 H new ATOM 0 HA GLU A 506 8.653 -9.544 -2.261 1.00 0.00 H new ATOM 0 HB2 GLU A 506 6.104 -10.613 -3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 506 7.059 -9.248 -4.102 1.00 0.00 H new ATOM 0 HG2 GLU A 506 9.045 -10.839 -4.365 1.00 0.00 H new ATOM 0 HG3 GLU A 506 7.963 -12.168 -3.999 1.00 0.00 H new ATOM 114 N LEU A 507 5.896 -9.914 -0.583 1.00 0.00 N ATOM 115 CA LEU A 507 4.941 -9.235 0.287 1.00 0.00 C ATOM 116 C LEU A 507 5.594 -8.899 1.625 1.00 0.00 C ATOM 117 O LEU A 507 5.457 -7.784 2.130 1.00 0.00 O ATOM 118 CB LEU A 507 3.716 -10.124 0.516 1.00 0.00 C ATOM 119 CG LEU A 507 3.323 -10.807 -0.795 1.00 0.00 C ATOM 120 CD1 LEU A 507 2.010 -11.565 -0.595 1.00 0.00 C ATOM 121 CD2 LEU A 507 3.136 -9.754 -1.891 1.00 0.00 C ATOM 0 H LEU A 507 5.854 -10.932 -0.546 1.00 0.00 H new ATOM 0 HA LEU A 507 4.625 -8.310 -0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 507 3.936 -10.874 1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 507 2.885 -9.526 0.889 1.00 0.00 H new ATOM 0 HG LEU A 507 4.110 -11.501 -1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 507 1.726 -12.053 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 507 2.139 -12.317 0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 507 1.228 -10.866 -0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 507 2.856 -10.245 -2.823 1.00 0.00 H new ATOM 0 HD22 LEU A 507 2.350 -9.058 -1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 507 4.069 -9.208 -2.034 1.00 0.00 H new ATOM 133 N VAL A 508 6.300 -9.869 2.198 1.00 0.00 N ATOM 134 CA VAL A 508 6.962 -9.659 3.479 1.00 0.00 C ATOM 135 C VAL A 508 7.943 -8.492 3.400 1.00 0.00 C ATOM 136 O VAL A 508 7.835 -7.527 4.155 1.00 0.00 O ATOM 137 CB VAL A 508 7.705 -10.924 3.904 1.00 0.00 C ATOM 138 CG1 VAL A 508 8.380 -10.685 5.256 1.00 0.00 C ATOM 139 CG2 VAL A 508 6.707 -12.078 4.031 1.00 0.00 C ATOM 0 H VAL A 508 6.427 -10.799 1.800 1.00 0.00 H new ATOM 0 HA VAL A 508 6.197 -9.423 4.219 1.00 0.00 H new ATOM 0 HB VAL A 508 8.460 -11.174 3.159 1.00 0.00 H new ATOM 0 HG11 VAL A 508 8.911 -11.586 5.562 1.00 0.00 H new ATOM 0 HG12 VAL A 508 9.086 -9.859 5.169 1.00 0.00 H new ATOM 0 HG13 VAL A 508 7.624 -10.439 6.002 1.00 0.00 H new ATOM 0 HG21 VAL A 508 7.234 -12.983 4.334 1.00 0.00 H new ATOM 0 HG22 VAL A 508 5.955 -11.828 4.779 1.00 0.00 H new ATOM 0 HG23 VAL A 508 6.221 -12.246 3.070 1.00 0.00 H new ATOM 149 N GLU A 509 8.897 -8.583 2.479 1.00 0.00 N ATOM 150 CA GLU A 509 9.886 -7.522 2.314 1.00 0.00 C ATOM 151 C GLU A 509 9.200 -6.163 2.283 1.00 0.00 C ATOM 152 O GLU A 509 9.543 -5.265 3.053 1.00 0.00 O ATOM 153 CB GLU A 509 10.673 -7.733 1.019 1.00 0.00 C ATOM 154 CG GLU A 509 11.508 -9.010 1.131 1.00 0.00 C ATOM 155 CD GLU A 509 12.666 -8.795 2.099 1.00 0.00 C ATOM 156 OE1 GLU A 509 13.689 -8.291 1.664 1.00 0.00 O ATOM 157 OE2 GLU A 509 12.513 -9.136 3.260 1.00 0.00 O ATOM 0 H GLU A 509 9.007 -9.371 1.841 1.00 0.00 H new ATOM 0 HA GLU A 509 10.574 -7.553 3.159 1.00 0.00 H new ATOM 0 HB2 GLU A 509 9.989 -7.806 0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 509 11.321 -6.877 0.832 1.00 0.00 H new ATOM 0 HG2 GLU A 509 10.883 -9.833 1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 509 11.891 -9.291 0.150 1.00 0.00 H new ATOM 164 N LEU A 510 8.218 -6.018 1.398 1.00 0.00 N ATOM 165 CA LEU A 510 7.483 -4.765 1.292 1.00 0.00 C ATOM 166 C LEU A 510 6.833 -4.442 2.635 1.00 0.00 C ATOM 167 O LEU A 510 6.985 -3.340 3.157 1.00 0.00 O ATOM 168 CB LEU A 510 6.412 -4.873 0.185 1.00 0.00 C ATOM 169 CG LEU A 510 6.968 -4.366 -1.154 1.00 0.00 C ATOM 170 CD1 LEU A 510 8.270 -5.105 -1.502 1.00 0.00 C ATOM 171 CD2 LEU A 510 5.927 -4.607 -2.252 1.00 0.00 C ATOM 0 H LEU A 510 7.916 -6.746 0.750 1.00 0.00 H new ATOM 0 HA LEU A 510 8.171 -3.961 1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 510 6.090 -5.909 0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 510 5.533 -4.292 0.464 1.00 0.00 H new ATOM 0 HG LEU A 510 7.182 -3.300 -1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 510 8.654 -4.737 -2.453 1.00 0.00 H new ATOM 0 HD12 LEU A 510 9.008 -4.929 -0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 510 8.072 -6.174 -1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 510 6.315 -4.249 -3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 510 5.714 -5.674 -2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 510 5.010 -4.070 -2.009 1.00 0.00 H new ATOM 183 N HIS A 511 6.117 -5.412 3.192 1.00 0.00 N ATOM 184 CA HIS A 511 5.461 -5.214 4.476 1.00 0.00 C ATOM 185 C HIS A 511 6.454 -4.669 5.494 1.00 0.00 C ATOM 186 O HIS A 511 6.235 -3.617 6.096 1.00 0.00 O ATOM 187 CB HIS A 511 4.897 -6.538 4.980 1.00 0.00 C ATOM 188 CG HIS A 511 4.244 -6.324 6.314 1.00 0.00 C ATOM 189 ND1 HIS A 511 2.915 -5.962 6.426 1.00 0.00 N ATOM 190 CD2 HIS A 511 4.721 -6.414 7.598 1.00 0.00 C ATOM 191 CE1 HIS A 511 2.635 -5.850 7.738 1.00 0.00 C ATOM 192 NE2 HIS A 511 3.702 -6.115 8.497 1.00 0.00 N ATOM 0 H HIS A 511 5.978 -6.334 2.779 1.00 0.00 H new ATOM 0 HA HIS A 511 4.649 -4.498 4.347 1.00 0.00 H new ATOM 0 HB2 HIS A 511 4.173 -6.933 4.267 1.00 0.00 H new ATOM 0 HB3 HIS A 511 5.694 -7.276 5.067 1.00 0.00 H new ATOM 0 HD2 HIS A 511 5.733 -6.677 7.869 1.00 0.00 H new ATOM 0 HE1 HIS A 511 1.666 -5.579 8.129 1.00 0.00 H new ATOM 0 HE2 HIS A 511 3.758 -6.101 9.515 1.00 0.00 H new ATOM 201 N ARG A 512 7.551 -5.397 5.671 1.00 0.00 N ATOM 202 CA ARG A 512 8.593 -5.000 6.603 1.00 0.00 C ATOM 203 C ARG A 512 9.118 -3.606 6.254 1.00 0.00 C ATOM 204 O ARG A 512 9.116 -2.705 7.092 1.00 0.00 O ATOM 205 CB ARG A 512 9.723 -6.035 6.540 1.00 0.00 C ATOM 206 CG ARG A 512 10.987 -5.497 7.217 1.00 0.00 C ATOM 207 CD ARG A 512 11.930 -6.658 7.525 1.00 0.00 C ATOM 208 NE ARG A 512 13.250 -6.157 7.892 1.00 0.00 N ATOM 209 CZ ARG A 512 14.095 -5.711 6.969 1.00 0.00 C ATOM 210 NH1 ARG A 512 13.752 -5.722 5.710 1.00 0.00 N ATOM 211 NH2 ARG A 512 15.268 -5.265 7.322 1.00 0.00 N ATOM 0 H ARG A 512 7.740 -6.269 5.177 1.00 0.00 H new ATOM 0 HA ARG A 512 8.190 -4.959 7.615 1.00 0.00 H new ATOM 0 HB2 ARG A 512 9.407 -6.957 7.029 1.00 0.00 H new ATOM 0 HB3 ARG A 512 9.938 -6.283 5.501 1.00 0.00 H new ATOM 0 HG2 ARG A 512 11.482 -4.775 6.567 1.00 0.00 H new ATOM 0 HG3 ARG A 512 10.726 -4.973 8.136 1.00 0.00 H new ATOM 0 HD2 ARG A 512 11.523 -7.259 8.338 1.00 0.00 H new ATOM 0 HD3 ARG A 512 12.010 -7.310 6.655 1.00 0.00 H new ATOM 0 HE ARG A 512 13.529 -6.149 8.873 1.00 0.00 H new ATOM 0 HH11 ARG A 512 12.835 -6.073 5.434 1.00 0.00 H new ATOM 0 HH12 ARG A 512 14.401 -5.379 5.002 1.00 0.00 H new ATOM 0 HH21 ARG A 512 15.536 -5.259 8.306 1.00 0.00 H new ATOM 0 HH22 ARG A 512 15.918 -4.922 6.614 1.00 0.00 H new ATOM 225 N ARG A 513 9.570 -3.439 5.016 1.00 0.00 N ATOM 226 CA ARG A 513 10.097 -2.152 4.577 1.00 0.00 C ATOM 227 C ARG A 513 9.099 -1.035 4.869 1.00 0.00 C ATOM 228 O ARG A 513 9.439 -0.032 5.495 1.00 0.00 O ATOM 229 CB ARG A 513 10.399 -2.194 3.076 1.00 0.00 C ATOM 230 CG ARG A 513 11.656 -3.031 2.832 1.00 0.00 C ATOM 231 CD ARG A 513 11.894 -3.171 1.327 1.00 0.00 C ATOM 232 NE ARG A 513 12.892 -4.203 1.070 1.00 0.00 N ATOM 233 CZ ARG A 513 13.154 -4.610 -0.168 1.00 0.00 C ATOM 234 NH1 ARG A 513 12.515 -4.086 -1.178 1.00 0.00 N ATOM 235 NH2 ARG A 513 14.052 -5.536 -0.372 1.00 0.00 N ATOM 0 H ARG A 513 9.582 -4.170 4.305 1.00 0.00 H new ATOM 0 HA ARG A 513 11.017 -1.952 5.126 1.00 0.00 H new ATOM 0 HB2 ARG A 513 9.554 -2.621 2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 513 10.543 -1.183 2.695 1.00 0.00 H new ATOM 0 HG2 ARG A 513 12.517 -2.559 3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 513 11.544 -4.016 3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 513 10.960 -3.425 0.826 1.00 0.00 H new ATOM 0 HD3 ARG A 513 12.229 -2.220 0.914 1.00 0.00 H new ATOM 0 HE ARG A 513 13.397 -4.619 1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 513 11.813 -3.363 -1.018 1.00 0.00 H new ATOM 0 HH12 ARG A 513 12.717 -4.399 -2.127 1.00 0.00 H new ATOM 0 HH21 ARG A 513 14.551 -5.946 0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 513 14.255 -5.850 -1.321 1.00 0.00 H new ATOM 249 N LEU A 514 7.866 -1.221 4.412 1.00 0.00 N ATOM 250 CA LEU A 514 6.822 -0.227 4.627 1.00 0.00 C ATOM 251 C LEU A 514 6.687 0.095 6.114 1.00 0.00 C ATOM 252 O LEU A 514 6.412 1.232 6.492 1.00 0.00 O ATOM 253 CB LEU A 514 5.482 -0.753 4.087 1.00 0.00 C ATOM 254 CG LEU A 514 5.448 -0.649 2.547 1.00 0.00 C ATOM 255 CD1 LEU A 514 4.506 -1.715 1.974 1.00 0.00 C ATOM 256 CD2 LEU A 514 4.943 0.737 2.121 1.00 0.00 C ATOM 0 H LEU A 514 7.566 -2.046 3.893 1.00 0.00 H new ATOM 0 HA LEU A 514 7.095 0.684 4.095 1.00 0.00 H new ATOM 0 HB2 LEU A 514 5.341 -1.790 4.392 1.00 0.00 H new ATOM 0 HB3 LEU A 514 4.659 -0.180 4.515 1.00 0.00 H new ATOM 0 HG LEU A 514 6.458 -0.803 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 514 4.486 -1.637 0.887 1.00 0.00 H new ATOM 0 HD12 LEU A 514 4.860 -2.705 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 514 3.501 -1.562 2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 514 4.923 0.798 1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 514 3.937 0.894 2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 514 5.609 1.504 2.516 1.00 0.00 H new ATOM 268 N MET A 515 6.866 -0.924 6.948 1.00 0.00 N ATOM 269 CA MET A 515 6.742 -0.752 8.392 1.00 0.00 C ATOM 270 C MET A 515 7.724 0.292 8.919 1.00 0.00 C ATOM 271 O MET A 515 7.397 1.063 9.822 1.00 0.00 O ATOM 272 CB MET A 515 6.985 -2.089 9.099 1.00 0.00 C ATOM 273 CG MET A 515 6.430 -2.029 10.524 1.00 0.00 C ATOM 274 SD MET A 515 4.620 -2.080 10.465 1.00 0.00 S ATOM 275 CE MET A 515 4.343 -2.278 12.243 1.00 0.00 C ATOM 0 H MET A 515 7.096 -1.873 6.652 1.00 0.00 H new ATOM 0 HA MET A 515 5.731 -0.402 8.600 1.00 0.00 H new ATOM 0 HB2 MET A 515 6.505 -2.896 8.546 1.00 0.00 H new ATOM 0 HB3 MET A 515 8.052 -2.310 9.123 1.00 0.00 H new ATOM 0 HG2 MET A 515 6.810 -2.866 11.110 1.00 0.00 H new ATOM 0 HG3 MET A 515 6.764 -1.117 11.018 1.00 0.00 H new ATOM 0 HE1 MET A 515 3.272 -2.333 12.441 1.00 0.00 H new ATOM 0 HE2 MET A 515 4.823 -3.195 12.586 1.00 0.00 H new ATOM 0 HE3 MET A 515 4.767 -1.426 12.774 1.00 0.00 H new ATOM 285 N THR A 516 8.932 0.310 8.353 1.00 0.00 N ATOM 286 CA THR A 516 9.968 1.261 8.774 1.00 0.00 C ATOM 287 C THR A 516 10.159 2.348 7.718 1.00 0.00 C ATOM 288 O THR A 516 11.174 3.043 7.717 1.00 0.00 O ATOM 289 CB THR A 516 11.290 0.522 8.986 1.00 0.00 C ATOM 290 OG1 THR A 516 11.561 -0.293 7.856 1.00 0.00 O ATOM 291 CG2 THR A 516 11.193 -0.351 10.238 1.00 0.00 C ATOM 0 H THR A 516 9.219 -0.320 7.604 1.00 0.00 H new ATOM 0 HA THR A 516 9.653 1.727 9.707 1.00 0.00 H new ATOM 0 HB THR A 516 12.095 1.245 9.113 1.00 0.00 H new ATOM 0 HG1 THR A 516 12.409 -0.766 7.990 1.00 0.00 H new ATOM 0 HG21 THR A 516 12.136 -0.877 10.388 1.00 0.00 H new ATOM 0 HG22 THR A 516 10.986 0.277 11.104 1.00 0.00 H new ATOM 0 HG23 THR A 516 10.388 -1.076 10.115 1.00 0.00 H new ATOM 299 N LEU A 517 9.192 2.489 6.817 1.00 0.00 N ATOM 300 CA LEU A 517 9.282 3.495 5.759 1.00 0.00 C ATOM 301 C LEU A 517 8.591 4.790 6.175 1.00 0.00 C ATOM 302 O LEU A 517 7.389 4.807 6.435 1.00 0.00 O ATOM 303 CB LEU A 517 8.636 2.943 4.488 1.00 0.00 C ATOM 304 CG LEU A 517 8.931 3.849 3.286 1.00 0.00 C ATOM 305 CD1 LEU A 517 10.442 3.880 2.979 1.00 0.00 C ATOM 306 CD2 LEU A 517 8.170 3.299 2.077 1.00 0.00 C ATOM 0 H LEU A 517 8.342 1.925 6.796 1.00 0.00 H new ATOM 0 HA LEU A 517 10.333 3.719 5.574 1.00 0.00 H new ATOM 0 HB2 LEU A 517 9.011 1.938 4.292 1.00 0.00 H new ATOM 0 HB3 LEU A 517 7.558 2.859 4.630 1.00 0.00 H new ATOM 0 HG LEU A 517 8.613 4.867 3.511 1.00 0.00 H new ATOM 0 HD11 LEU A 517 10.626 4.529 2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 517 10.982 4.261 3.846 1.00 0.00 H new ATOM 0 HD13 LEU A 517 10.788 2.872 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 517 8.364 3.928 1.208 1.00 0.00 H new ATOM 0 HD22 LEU A 517 8.502 2.282 1.870 1.00 0.00 H new ATOM 0 HD23 LEU A 517 7.101 3.296 2.291 1.00 0.00 H new ATOM 318 N ARG A 518 9.362 5.878 6.225 1.00 0.00 N ATOM 319 CA ARG A 518 8.822 7.188 6.601 1.00 0.00 C ATOM 320 C ARG A 518 8.596 8.040 5.350 1.00 0.00 C ATOM 321 O ARG A 518 7.757 8.940 5.346 1.00 0.00 O ATOM 322 CB ARG A 518 9.803 7.903 7.550 1.00 0.00 C ATOM 323 CG ARG A 518 9.545 7.475 9.002 1.00 0.00 C ATOM 324 CD ARG A 518 9.791 5.973 9.149 1.00 0.00 C ATOM 325 NE ARG A 518 9.841 5.610 10.562 1.00 0.00 N ATOM 326 CZ ARG A 518 10.442 4.494 10.964 1.00 0.00 C ATOM 327 NH1 ARG A 518 11.003 3.704 10.092 1.00 0.00 N ATOM 328 NH2 ARG A 518 10.471 4.191 12.234 1.00 0.00 N ATOM 0 H ARG A 518 10.359 5.879 6.011 1.00 0.00 H new ATOM 0 HA ARG A 518 7.869 7.047 7.110 1.00 0.00 H new ATOM 0 HB2 ARG A 518 10.829 7.665 7.270 1.00 0.00 H new ATOM 0 HB3 ARG A 518 9.689 8.983 7.456 1.00 0.00 H new ATOM 0 HG2 ARG A 518 10.199 8.028 9.676 1.00 0.00 H new ATOM 0 HG3 ARG A 518 8.520 7.715 9.285 1.00 0.00 H new ATOM 0 HD2 ARG A 518 8.998 5.416 8.650 1.00 0.00 H new ATOM 0 HD3 ARG A 518 10.727 5.700 8.662 1.00 0.00 H new ATOM 0 HE ARG A 518 9.408 6.223 11.253 1.00 0.00 H new ATOM 0 HH11 ARG A 518 10.981 3.942 9.100 1.00 0.00 H new ATOM 0 HH12 ARG A 518 11.464 2.848 10.401 1.00 0.00 H new ATOM 0 HH21 ARG A 518 10.033 4.810 12.916 1.00 0.00 H new ATOM 0 HH22 ARG A 518 10.932 3.335 12.544 1.00 0.00 H new ATOM 342 N GLU A 519 9.352 7.748 4.296 1.00 0.00 N ATOM 343 CA GLU A 519 9.227 8.494 3.047 1.00 0.00 C ATOM 344 C GLU A 519 7.766 8.575 2.615 1.00 0.00 C ATOM 345 O GLU A 519 7.289 7.740 1.847 1.00 0.00 O ATOM 346 CB GLU A 519 10.051 7.815 1.951 1.00 0.00 C ATOM 347 CG GLU A 519 10.163 8.750 0.745 1.00 0.00 C ATOM 348 CD GLU A 519 11.089 9.916 1.072 1.00 0.00 C ATOM 349 OE1 GLU A 519 12.292 9.728 1.002 1.00 0.00 O ATOM 350 OE2 GLU A 519 10.581 10.979 1.387 1.00 0.00 O ATOM 0 H GLU A 519 10.052 7.007 4.280 1.00 0.00 H new ATOM 0 HA GLU A 519 9.601 9.505 3.209 1.00 0.00 H new ATOM 0 HB2 GLU A 519 11.044 7.569 2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 519 9.580 6.877 1.655 1.00 0.00 H new ATOM 0 HG2 GLU A 519 10.545 8.202 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 519 9.176 9.124 0.472 1.00 0.00 H new ATOM 357 N ARG A 520 7.061 9.583 3.119 1.00 0.00 N ATOM 358 CA ARG A 520 5.651 9.763 2.788 1.00 0.00 C ATOM 359 C ARG A 520 5.431 9.772 1.277 1.00 0.00 C ATOM 360 O ARG A 520 4.437 9.242 0.784 1.00 0.00 O ATOM 361 CB ARG A 520 5.141 11.069 3.385 1.00 0.00 C ATOM 362 CG ARG A 520 5.983 12.234 2.866 1.00 0.00 C ATOM 363 CD ARG A 520 5.584 13.510 3.604 1.00 0.00 C ATOM 364 NE ARG A 520 6.175 13.531 4.937 1.00 0.00 N ATOM 365 CZ ARG A 520 7.485 13.685 5.105 1.00 0.00 C ATOM 366 NH1 ARG A 520 8.264 13.828 4.068 1.00 0.00 N ATOM 367 NH2 ARG A 520 7.992 13.694 6.306 1.00 0.00 N ATOM 0 H ARG A 520 7.440 10.285 3.755 1.00 0.00 H new ATOM 0 HA ARG A 520 5.098 8.923 3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 520 4.094 11.217 3.120 1.00 0.00 H new ATOM 0 HB3 ARG A 520 5.191 11.027 4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 520 7.043 12.028 3.017 1.00 0.00 H new ATOM 0 HG3 ARG A 520 5.832 12.358 1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 520 5.913 14.382 3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 520 4.498 13.570 3.679 1.00 0.00 H new ATOM 0 HE ARG A 520 5.574 13.426 5.754 1.00 0.00 H new ATOM 0 HH11 ARG A 520 7.868 13.822 3.128 1.00 0.00 H new ATOM 0 HH12 ARG A 520 9.269 13.946 4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 520 7.384 13.583 7.117 1.00 0.00 H new ATOM 0 HH22 ARG A 520 8.997 13.812 6.434 1.00 0.00 H new ATOM 381 N HIS A 521 6.361 10.382 0.547 1.00 0.00 N ATOM 382 CA HIS A 521 6.249 10.458 -0.907 1.00 0.00 C ATOM 383 C HIS A 521 5.812 9.118 -1.492 1.00 0.00 C ATOM 384 O HIS A 521 5.142 9.071 -2.523 1.00 0.00 O ATOM 385 CB HIS A 521 7.595 10.865 -1.513 1.00 0.00 C ATOM 386 CG HIS A 521 7.401 11.274 -2.948 1.00 0.00 C ATOM 387 ND1 HIS A 521 7.258 10.347 -3.969 1.00 0.00 N ATOM 388 CD2 HIS A 521 7.321 12.506 -3.547 1.00 0.00 C ATOM 389 CE1 HIS A 521 7.102 11.030 -5.118 1.00 0.00 C ATOM 390 NE2 HIS A 521 7.133 12.350 -4.917 1.00 0.00 N ATOM 0 H HIS A 521 7.193 10.827 0.934 1.00 0.00 H new ATOM 0 HA HIS A 521 5.495 11.206 -1.151 1.00 0.00 H new ATOM 0 HB2 HIS A 521 8.026 11.689 -0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 521 8.298 10.034 -1.453 1.00 0.00 H new ATOM 0 HD2 HIS A 521 7.393 13.453 -3.033 1.00 0.00 H new ATOM 0 HE1 HIS A 521 6.968 10.567 -6.085 1.00 0.00 H new ATOM 0 HE2 HIS A 521 7.039 13.086 -5.617 1.00 0.00 H new ATOM 399 N ILE A 522 6.204 8.033 -0.834 1.00 0.00 N ATOM 400 CA ILE A 522 5.857 6.692 -1.299 1.00 0.00 C ATOM 401 C ILE A 522 4.503 6.256 -0.758 1.00 0.00 C ATOM 402 O ILE A 522 3.604 5.896 -1.516 1.00 0.00 O ATOM 403 CB ILE A 522 6.926 5.699 -0.842 1.00 0.00 C ATOM 404 CG1 ILE A 522 8.321 6.270 -1.124 1.00 0.00 C ATOM 405 CG2 ILE A 522 6.750 4.379 -1.589 1.00 0.00 C ATOM 406 CD1 ILE A 522 8.397 6.788 -2.564 1.00 0.00 C ATOM 0 H ILE A 522 6.761 8.053 0.021 1.00 0.00 H new ATOM 0 HA ILE A 522 5.804 6.712 -2.388 1.00 0.00 H new ATOM 0 HB ILE A 522 6.821 5.526 0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 522 8.539 7.079 -0.426 1.00 0.00 H new ATOM 0 HG13 ILE A 522 9.076 5.500 -0.966 1.00 0.00 H new ATOM 0 HG21 ILE A 522 7.512 3.672 -1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 522 5.762 3.970 -1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 522 6.850 4.551 -2.661 1.00 0.00 H new ATOM 0 HD11 ILE A 522 9.392 7.191 -2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 522 8.199 5.969 -3.256 1.00 0.00 H new ATOM 0 HD13 ILE A 522 7.654 7.572 -2.708 1.00 0.00 H new ATOM 418 N LEU A 523 4.369 6.288 0.560 1.00 0.00 N ATOM 419 CA LEU A 523 3.118 5.890 1.198 1.00 0.00 C ATOM 420 C LEU A 523 1.944 6.564 0.497 1.00 0.00 C ATOM 421 O LEU A 523 0.834 6.041 0.485 1.00 0.00 O ATOM 422 CB LEU A 523 3.135 6.267 2.687 1.00 0.00 C ATOM 423 CG LEU A 523 3.974 5.250 3.476 1.00 0.00 C ATOM 424 CD1 LEU A 523 5.414 5.255 2.962 1.00 0.00 C ATOM 425 CD2 LEU A 523 3.962 5.624 4.963 1.00 0.00 C ATOM 0 H LEU A 523 5.102 6.582 1.205 1.00 0.00 H new ATOM 0 HA LEU A 523 3.008 4.809 1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 523 3.548 7.268 2.813 1.00 0.00 H new ATOM 0 HB3 LEU A 523 2.117 6.291 3.076 1.00 0.00 H new ATOM 0 HG LEU A 523 3.549 4.255 3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 523 6.004 4.532 3.525 1.00 0.00 H new ATOM 0 HD12 LEU A 523 5.424 4.987 1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 523 5.842 6.249 3.088 1.00 0.00 H new ATOM 0 HD21 LEU A 523 4.557 4.903 5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 523 4.384 6.621 5.091 1.00 0.00 H new ATOM 0 HD23 LEU A 523 2.937 5.614 5.332 1.00 0.00 H new ATOM 437 N GLN A 524 2.195 7.727 -0.088 1.00 0.00 N ATOM 438 CA GLN A 524 1.143 8.456 -0.784 1.00 0.00 C ATOM 439 C GLN A 524 0.856 7.823 -2.143 1.00 0.00 C ATOM 440 O GLN A 524 -0.301 7.677 -2.537 1.00 0.00 O ATOM 441 CB GLN A 524 1.559 9.916 -0.976 1.00 0.00 C ATOM 442 CG GLN A 524 0.355 10.731 -1.451 1.00 0.00 C ATOM 443 CD GLN A 524 0.784 12.161 -1.759 1.00 0.00 C ATOM 444 OE1 GLN A 524 1.973 12.476 -1.715 1.00 0.00 O ATOM 445 NE2 GLN A 524 -0.119 13.050 -2.071 1.00 0.00 N ATOM 0 H GLN A 524 3.108 8.182 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 524 0.237 8.412 -0.179 1.00 0.00 H new ATOM 0 HB2 GLN A 524 1.940 10.323 -0.039 1.00 0.00 H new ATOM 0 HB3 GLN A 524 2.367 9.982 -1.705 1.00 0.00 H new ATOM 0 HG2 GLN A 524 -0.077 10.272 -2.340 1.00 0.00 H new ATOM 0 HG3 GLN A 524 -0.420 10.732 -0.684 1.00 0.00 H new ATOM 0 HE21 GLN A 524 -1.104 12.786 -2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 524 0.160 14.009 -2.279 1.00 0.00 H new ATOM 454 N GLN A 525 1.917 7.448 -2.850 1.00 0.00 N ATOM 455 CA GLN A 525 1.769 6.831 -4.164 1.00 0.00 C ATOM 456 C GLN A 525 1.083 5.475 -4.042 1.00 0.00 C ATOM 457 O GLN A 525 0.137 5.176 -4.772 1.00 0.00 O ATOM 458 CB GLN A 525 3.144 6.648 -4.809 1.00 0.00 C ATOM 459 CG GLN A 525 3.782 8.016 -5.074 1.00 0.00 C ATOM 460 CD GLN A 525 3.195 8.635 -6.340 1.00 0.00 C ATOM 461 OE1 GLN A 525 2.251 8.094 -6.917 1.00 0.00 O ATOM 462 NE2 GLN A 525 3.700 9.743 -6.808 1.00 0.00 N ATOM 0 H GLN A 525 2.882 7.559 -2.539 1.00 0.00 H new ATOM 0 HA GLN A 525 1.156 7.484 -4.786 1.00 0.00 H new ATOM 0 HB2 GLN A 525 3.786 6.058 -4.155 1.00 0.00 H new ATOM 0 HB3 GLN A 525 3.046 6.095 -5.743 1.00 0.00 H new ATOM 0 HG2 GLN A 525 3.610 8.676 -4.224 1.00 0.00 H new ATOM 0 HG3 GLN A 525 4.861 7.908 -5.180 1.00 0.00 H new ATOM 0 HE21 GLN A 525 4.482 10.190 -6.329 1.00 0.00 H new ATOM 0 HE22 GLN A 525 3.313 10.163 -7.653 1.00 0.00 H new ATOM 471 N ILE A 526 1.573 4.660 -3.118 1.00 0.00 N ATOM 472 CA ILE A 526 1.009 3.333 -2.904 1.00 0.00 C ATOM 473 C ILE A 526 -0.448 3.433 -2.469 1.00 0.00 C ATOM 474 O ILE A 526 -1.335 2.865 -3.107 1.00 0.00 O ATOM 475 CB ILE A 526 1.825 2.590 -1.844 1.00 0.00 C ATOM 476 CG1 ILE A 526 3.224 2.320 -2.404 1.00 0.00 C ATOM 477 CG2 ILE A 526 1.141 1.263 -1.494 1.00 0.00 C ATOM 478 CD1 ILE A 526 4.142 1.832 -1.287 1.00 0.00 C ATOM 0 H ILE A 526 2.356 4.892 -2.507 1.00 0.00 H new ATOM 0 HA ILE A 526 1.050 2.780 -3.842 1.00 0.00 H new ATOM 0 HB ILE A 526 1.896 3.195 -0.940 1.00 0.00 H new ATOM 0 HG12 ILE A 526 3.171 1.573 -3.196 1.00 0.00 H new ATOM 0 HG13 ILE A 526 3.629 3.229 -2.849 1.00 0.00 H new ATOM 0 HG21 ILE A 526 1.727 0.739 -0.739 1.00 0.00 H new ATOM 0 HG22 ILE A 526 0.142 1.460 -1.105 1.00 0.00 H new ATOM 0 HG23 ILE A 526 1.067 0.645 -2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 526 5.136 1.641 -1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 526 4.206 2.593 -0.510 1.00 0.00 H new ATOM 0 HD13 ILE A 526 3.740 0.912 -0.862 1.00 0.00 H new ATOM 490 N VAL A 527 -0.690 4.146 -1.376 1.00 0.00 N ATOM 491 CA VAL A 527 -2.045 4.296 -0.861 1.00 0.00 C ATOM 492 C VAL A 527 -3.029 4.553 -2.003 1.00 0.00 C ATOM 493 O VAL A 527 -3.932 3.756 -2.250 1.00 0.00 O ATOM 494 CB VAL A 527 -2.091 5.458 0.151 1.00 0.00 C ATOM 495 CG1 VAL A 527 -3.547 5.843 0.456 1.00 0.00 C ATOM 496 CG2 VAL A 527 -1.390 5.039 1.457 1.00 0.00 C ATOM 0 H VAL A 527 0.028 4.626 -0.833 1.00 0.00 H new ATOM 0 HA VAL A 527 -2.334 3.372 -0.360 1.00 0.00 H new ATOM 0 HB VAL A 527 -1.578 6.317 -0.281 1.00 0.00 H new ATOM 0 HG11 VAL A 527 -3.564 6.665 1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 527 -4.042 6.153 -0.464 1.00 0.00 H new ATOM 0 HG13 VAL A 527 -4.070 4.984 0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 527 -1.425 5.863 2.169 1.00 0.00 H new ATOM 0 HG22 VAL A 527 -1.897 4.172 1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 527 -0.351 4.785 1.247 1.00 0.00 H new ATOM 506 N ASN A 528 -2.839 5.675 -2.691 1.00 0.00 N ATOM 507 CA ASN A 528 -3.704 6.048 -3.803 1.00 0.00 C ATOM 508 C ASN A 528 -3.829 4.919 -4.826 1.00 0.00 C ATOM 509 O ASN A 528 -4.835 4.827 -5.532 1.00 0.00 O ATOM 510 CB ASN A 528 -3.141 7.290 -4.493 1.00 0.00 C ATOM 511 CG ASN A 528 -2.998 8.428 -3.487 1.00 0.00 C ATOM 512 OD1 ASN A 528 -3.551 8.358 -2.389 1.00 0.00 O ATOM 513 ND2 ASN A 528 -2.286 9.475 -3.797 1.00 0.00 N ATOM 0 H ASN A 528 -2.092 6.342 -2.497 1.00 0.00 H new ATOM 0 HA ASN A 528 -4.696 6.253 -3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 528 -2.172 7.062 -4.936 1.00 0.00 H new ATOM 0 HB3 ASN A 528 -3.800 7.594 -5.307 1.00 0.00 H new ATOM 0 HD21 ASN A 528 -2.186 10.239 -3.129 1.00 0.00 H new ATOM 0 HD22 ASN A 528 -1.829 9.530 -4.707 1.00 0.00 H new ATOM 520 N LEU A 529 -2.813 4.065 -4.914 1.00 0.00 N ATOM 521 CA LEU A 529 -2.853 2.964 -5.871 1.00 0.00 C ATOM 522 C LEU A 529 -3.852 1.905 -5.418 1.00 0.00 C ATOM 523 O LEU A 529 -4.841 1.639 -6.094 1.00 0.00 O ATOM 524 CB LEU A 529 -1.451 2.347 -6.027 1.00 0.00 C ATOM 525 CG LEU A 529 -1.307 1.637 -7.390 1.00 0.00 C ATOM 526 CD1 LEU A 529 -2.402 0.577 -7.549 1.00 0.00 C ATOM 527 CD2 LEU A 529 -1.391 2.656 -8.550 1.00 0.00 C ATOM 0 H LEU A 529 -1.967 4.112 -4.346 1.00 0.00 H new ATOM 0 HA LEU A 529 -3.174 3.351 -6.838 1.00 0.00 H new ATOM 0 HB2 LEU A 529 -0.695 3.127 -5.938 1.00 0.00 H new ATOM 0 HB3 LEU A 529 -1.272 1.635 -5.221 1.00 0.00 H new ATOM 0 HG LEU A 529 -0.331 1.153 -7.423 1.00 0.00 H new ATOM 0 HD11 LEU A 529 -2.292 0.082 -8.514 1.00 0.00 H new ATOM 0 HD12 LEU A 529 -2.314 -0.160 -6.751 1.00 0.00 H new ATOM 0 HD13 LEU A 529 -3.381 1.054 -7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 529 -1.287 2.134 -9.501 1.00 0.00 H new ATOM 0 HD22 LEU A 529 -2.355 3.165 -8.519 1.00 0.00 H new ATOM 0 HD23 LEU A 529 -0.591 3.389 -8.449 1.00 0.00 H new ATOM 539 N ILE A 530 -3.576 1.297 -4.274 1.00 0.00 N ATOM 540 CA ILE A 530 -4.448 0.259 -3.742 1.00 0.00 C ATOM 541 C ILE A 530 -5.805 0.836 -3.357 1.00 0.00 C ATOM 542 O ILE A 530 -6.773 0.105 -3.155 1.00 0.00 O ATOM 543 CB ILE A 530 -3.785 -0.421 -2.545 1.00 0.00 C ATOM 544 CG1 ILE A 530 -3.495 0.603 -1.427 1.00 0.00 C ATOM 545 CG2 ILE A 530 -2.468 -1.048 -3.011 1.00 0.00 C ATOM 546 CD1 ILE A 530 -3.399 -0.120 -0.080 1.00 0.00 C ATOM 0 H ILE A 530 -2.760 1.503 -3.698 1.00 0.00 H new ATOM 0 HA ILE A 530 -4.613 -0.489 -4.518 1.00 0.00 H new ATOM 0 HB ILE A 530 -4.455 -1.184 -2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 530 -2.564 1.130 -1.635 1.00 0.00 H new ATOM 0 HG13 ILE A 530 -4.285 1.353 -1.393 1.00 0.00 H new ATOM 0 HG21 ILE A 530 -1.980 -1.538 -2.169 1.00 0.00 H new ATOM 0 HG22 ILE A 530 -2.670 -1.782 -3.791 1.00 0.00 H new ATOM 0 HG23 ILE A 530 -1.814 -0.270 -3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 530 -3.194 0.605 0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 530 -4.341 -0.627 0.129 1.00 0.00 H new ATOM 0 HD13 ILE A 530 -2.593 -0.853 -0.117 1.00 0.00 H new ATOM 558 N GLU A 531 -5.865 2.158 -3.278 1.00 0.00 N ATOM 559 CA GLU A 531 -7.111 2.828 -2.940 1.00 0.00 C ATOM 560 C GLU A 531 -8.060 2.759 -4.132 1.00 0.00 C ATOM 561 O GLU A 531 -9.236 2.423 -3.985 1.00 0.00 O ATOM 562 CB GLU A 531 -6.854 4.291 -2.571 1.00 0.00 C ATOM 563 CG GLU A 531 -8.164 4.959 -2.132 1.00 0.00 C ATOM 564 CD GLU A 531 -8.990 5.358 -3.352 1.00 0.00 C ATOM 565 OE1 GLU A 531 -8.409 5.868 -4.295 1.00 0.00 O ATOM 566 OE2 GLU A 531 -10.191 5.148 -3.325 1.00 0.00 O ATOM 0 H GLU A 531 -5.074 2.781 -3.441 1.00 0.00 H new ATOM 0 HA GLU A 531 -7.558 2.328 -2.081 1.00 0.00 H new ATOM 0 HB2 GLU A 531 -6.120 4.348 -1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 531 -6.434 4.822 -3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 531 -8.736 4.276 -1.505 1.00 0.00 H new ATOM 0 HG3 GLU A 531 -7.946 5.840 -1.528 1.00 0.00 H new ATOM 573 N GLU A 532 -7.541 3.087 -5.313 1.00 0.00 N ATOM 574 CA GLU A 532 -8.346 3.070 -6.530 1.00 0.00 C ATOM 575 C GLU A 532 -8.914 1.669 -6.783 1.00 0.00 C ATOM 576 O GLU A 532 -9.926 1.518 -7.466 1.00 0.00 O ATOM 577 CB GLU A 532 -7.489 3.552 -7.728 1.00 0.00 C ATOM 578 CG GLU A 532 -6.814 2.370 -8.452 1.00 0.00 C ATOM 579 CD GLU A 532 -7.786 1.716 -9.431 1.00 0.00 C ATOM 580 OE1 GLU A 532 -8.918 2.168 -9.505 1.00 0.00 O ATOM 581 OE2 GLU A 532 -7.385 0.774 -10.092 1.00 0.00 O ATOM 0 H GLU A 532 -6.570 3.367 -5.452 1.00 0.00 H new ATOM 0 HA GLU A 532 -9.190 3.750 -6.410 1.00 0.00 H new ATOM 0 HB2 GLU A 532 -8.118 4.099 -8.430 1.00 0.00 H new ATOM 0 HB3 GLU A 532 -6.727 4.247 -7.375 1.00 0.00 H new ATOM 0 HG2 GLU A 532 -5.931 2.720 -8.987 1.00 0.00 H new ATOM 0 HG3 GLU A 532 -6.474 1.635 -7.722 1.00 0.00 H new ATOM 588 N THR A 533 -8.264 0.656 -6.220 1.00 0.00 N ATOM 589 CA THR A 533 -8.727 -0.717 -6.391 1.00 0.00 C ATOM 590 C THR A 533 -9.950 -0.975 -5.516 1.00 0.00 C ATOM 591 O THR A 533 -10.955 -1.515 -5.979 1.00 0.00 O ATOM 592 CB THR A 533 -7.616 -1.702 -6.026 1.00 0.00 C ATOM 593 OG1 THR A 533 -7.370 -1.642 -4.628 1.00 0.00 O ATOM 594 CG2 THR A 533 -6.339 -1.341 -6.786 1.00 0.00 C ATOM 0 H THR A 533 -7.425 0.757 -5.648 1.00 0.00 H new ATOM 0 HA THR A 533 -9.000 -0.861 -7.437 1.00 0.00 H new ATOM 0 HB THR A 533 -7.924 -2.712 -6.298 1.00 0.00 H new ATOM 0 HG1 THR A 533 -7.237 -0.709 -4.359 1.00 0.00 H new ATOM 0 HG21 THR A 533 -5.549 -2.044 -6.524 1.00 0.00 H new ATOM 0 HG22 THR A 533 -6.528 -1.390 -7.858 1.00 0.00 H new ATOM 0 HG23 THR A 533 -6.029 -0.331 -6.518 1.00 0.00 H new ATOM 602 N GLY A 534 -9.858 -0.581 -4.245 1.00 0.00 N ATOM 603 CA GLY A 534 -10.963 -0.767 -3.299 1.00 0.00 C ATOM 604 C GLY A 534 -10.649 -1.875 -2.301 1.00 0.00 C ATOM 605 O GLY A 534 -11.478 -2.213 -1.456 1.00 0.00 O ATOM 0 H GLY A 534 -9.033 -0.132 -3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -11.150 0.165 -2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.875 -1.011 -3.844 1.00 0.00 H new ATOM 609 N HIS A 535 -9.449 -2.442 -2.405 1.00 0.00 N ATOM 610 CA HIS A 535 -9.038 -3.519 -1.507 1.00 0.00 C ATOM 611 C HIS A 535 -8.413 -2.960 -0.232 1.00 0.00 C ATOM 612 O HIS A 535 -7.269 -3.281 0.096 1.00 0.00 O ATOM 613 CB HIS A 535 -8.032 -4.427 -2.212 1.00 0.00 C ATOM 614 CG HIS A 535 -8.658 -4.998 -3.455 1.00 0.00 C ATOM 615 ND1 HIS A 535 -10.025 -5.192 -3.572 1.00 0.00 N ATOM 616 CD2 HIS A 535 -8.116 -5.420 -4.644 1.00 0.00 C ATOM 617 CE1 HIS A 535 -10.259 -5.712 -4.791 1.00 0.00 C ATOM 618 NE2 HIS A 535 -9.130 -5.870 -5.486 1.00 0.00 N ATOM 0 H HIS A 535 -8.748 -2.176 -3.097 1.00 0.00 H new ATOM 0 HA HIS A 535 -9.924 -4.092 -1.236 1.00 0.00 H new ATOM 0 HB2 HIS A 535 -7.135 -3.863 -2.469 1.00 0.00 H new ATOM 0 HB3 HIS A 535 -7.722 -5.232 -1.545 1.00 0.00 H new ATOM 0 HD2 HIS A 535 -7.064 -5.405 -4.889 1.00 0.00 H new ATOM 0 HE1 HIS A 535 -11.240 -5.970 -5.162 1.00 0.00 H new ATOM 0 HE2 HIS A 535 -9.031 -6.241 -6.431 1.00 0.00 H new ATOM 627 N PHE A 536 -9.161 -2.129 0.489 1.00 0.00 N ATOM 628 CA PHE A 536 -8.657 -1.536 1.731 1.00 0.00 C ATOM 629 C PHE A 536 -9.793 -1.345 2.731 1.00 0.00 C ATOM 630 O PHE A 536 -10.967 -1.316 2.358 1.00 0.00 O ATOM 631 CB PHE A 536 -7.992 -0.192 1.438 1.00 0.00 C ATOM 632 CG PHE A 536 -9.033 0.805 0.985 1.00 0.00 C ATOM 633 CD1 PHE A 536 -9.800 1.494 1.932 1.00 0.00 C ATOM 634 CD2 PHE A 536 -9.226 1.044 -0.379 1.00 0.00 C ATOM 635 CE1 PHE A 536 -10.759 2.422 1.514 1.00 0.00 C ATOM 636 CE2 PHE A 536 -10.187 1.974 -0.798 1.00 0.00 C ATOM 637 CZ PHE A 536 -10.952 2.663 0.150 1.00 0.00 C ATOM 0 H PHE A 536 -10.110 -1.851 0.240 1.00 0.00 H new ATOM 0 HA PHE A 536 -7.920 -2.213 2.164 1.00 0.00 H new ATOM 0 HB2 PHE A 536 -7.486 0.176 2.331 1.00 0.00 H new ATOM 0 HB3 PHE A 536 -7.231 -0.313 0.667 1.00 0.00 H new ATOM 0 HD1 PHE A 536 -9.651 1.309 2.986 1.00 0.00 H new ATOM 0 HD2 PHE A 536 -8.635 0.512 -1.110 1.00 0.00 H new ATOM 0 HE1 PHE A 536 -11.351 2.953 2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 536 -10.337 2.159 -1.851 1.00 0.00 H new ATOM 0 HZ PHE A 536 -11.692 3.381 -0.172 1.00 0.00 H new ATOM 647 N HIS A 537 -9.431 -1.211 4.007 1.00 0.00 N ATOM 648 CA HIS A 537 -10.415 -1.016 5.072 1.00 0.00 C ATOM 649 C HIS A 537 -9.945 0.062 6.045 1.00 0.00 C ATOM 650 O HIS A 537 -9.063 -0.175 6.871 1.00 0.00 O ATOM 651 CB HIS A 537 -10.625 -2.329 5.830 1.00 0.00 C ATOM 652 CG HIS A 537 -11.787 -2.182 6.773 1.00 0.00 C ATOM 653 ND1 HIS A 537 -13.063 -2.614 6.446 1.00 0.00 N ATOM 654 CD2 HIS A 537 -11.883 -1.655 8.037 1.00 0.00 C ATOM 655 CE1 HIS A 537 -13.866 -2.340 7.490 1.00 0.00 C ATOM 656 NE2 HIS A 537 -13.196 -1.755 8.488 1.00 0.00 N ATOM 0 H HIS A 537 -8.463 -1.234 4.328 1.00 0.00 H new ATOM 0 HA HIS A 537 -11.355 -0.698 4.621 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -10.813 -3.141 5.128 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -9.723 -2.590 6.384 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -11.064 -1.228 8.597 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -14.922 -2.565 7.518 1.00 0.00 H new ATOM 0 HE2 HIS A 537 -13.567 -1.448 9.387 1.00 0.00 H new ATOM 665 N ILE A 538 -10.559 1.242 5.961 1.00 0.00 N ATOM 666 CA ILE A 538 -10.221 2.350 6.857 1.00 0.00 C ATOM 667 C ILE A 538 -11.202 2.362 8.029 1.00 0.00 C ATOM 668 O ILE A 538 -12.410 2.231 7.838 1.00 0.00 O ATOM 669 CB ILE A 538 -10.293 3.684 6.095 1.00 0.00 C ATOM 670 CG1 ILE A 538 -9.108 3.779 5.127 1.00 0.00 C ATOM 671 CG2 ILE A 538 -10.230 4.857 7.082 1.00 0.00 C ATOM 672 CD1 ILE A 538 -9.368 4.882 4.092 1.00 0.00 C ATOM 0 H ILE A 538 -11.291 1.456 5.284 1.00 0.00 H new ATOM 0 HA ILE A 538 -9.206 2.219 7.233 1.00 0.00 H new ATOM 0 HB ILE A 538 -11.231 3.729 5.542 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -8.193 3.994 5.679 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -8.960 2.823 4.624 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -10.282 5.797 6.533 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -11.069 4.795 7.775 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -9.295 4.813 7.640 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.522 4.945 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -10.273 4.649 3.531 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -9.493 5.837 4.602 1.00 0.00 H new ATOM 684 N THR A 539 -10.675 2.512 9.241 1.00 0.00 N ATOM 685 CA THR A 539 -11.516 2.529 10.440 1.00 0.00 C ATOM 686 C THR A 539 -10.927 3.455 11.499 1.00 0.00 C ATOM 687 O THR A 539 -9.760 3.837 11.422 1.00 0.00 O ATOM 688 CB THR A 539 -11.635 1.113 11.011 1.00 0.00 C ATOM 689 OG1 THR A 539 -12.265 1.170 12.284 1.00 0.00 O ATOM 690 CG2 THR A 539 -10.242 0.500 11.154 1.00 0.00 C ATOM 0 H THR A 539 -9.677 2.623 9.421 1.00 0.00 H new ATOM 0 HA THR A 539 -12.504 2.897 10.162 1.00 0.00 H new ATOM 0 HB THR A 539 -12.231 0.497 10.338 1.00 0.00 H new ATOM 0 HG1 THR A 539 -11.590 1.333 12.976 1.00 0.00 H new ATOM 0 HG21 THR A 539 -10.328 -0.508 11.560 1.00 0.00 H new ATOM 0 HG22 THR A 539 -9.761 0.457 10.177 1.00 0.00 H new ATOM 0 HG23 THR A 539 -9.642 1.113 11.827 1.00 0.00 H new ATOM 698 N ASN A 540 -11.747 3.820 12.484 1.00 0.00 N ATOM 699 CA ASN A 540 -11.301 4.709 13.551 1.00 0.00 C ATOM 700 C ASN A 540 -10.460 5.841 12.977 1.00 0.00 C ATOM 701 O ASN A 540 -10.992 6.825 12.463 1.00 0.00 O ATOM 702 CB ASN A 540 -10.475 3.925 14.575 1.00 0.00 C ATOM 703 CG ASN A 540 -11.373 2.955 15.336 1.00 0.00 C ATOM 704 OD1 ASN A 540 -11.443 1.709 14.953 1.00 0.00 O flip ATOM 705 ND2 ASN A 540 -12.029 3.343 16.303 1.00 0.00 N flip ATOM 0 H ASN A 540 -12.717 3.515 12.564 1.00 0.00 H new ATOM 0 HA ASN A 540 -12.178 5.131 14.042 1.00 0.00 H new ATOM 0 HB2 ASN A 540 -9.679 3.377 14.070 1.00 0.00 H new ATOM 0 HB3 ASN A 540 -9.996 4.613 15.272 1.00 0.00 H new ATOM 0 HD21 ASN A 540 -11.972 4.317 16.600 1.00 0.00 H new ATOM 0 HD22 ASN A 540 -12.629 2.690 16.807 1.00 0.00 H new ATOM 712 N THR A 541 -9.143 5.684 13.050 1.00 0.00 N ATOM 713 CA THR A 541 -8.230 6.688 12.517 1.00 0.00 C ATOM 714 C THR A 541 -6.918 6.035 12.090 1.00 0.00 C ATOM 715 O THR A 541 -5.908 6.145 12.781 1.00 0.00 O ATOM 716 CB THR A 541 -7.949 7.757 13.574 1.00 0.00 C ATOM 717 OG1 THR A 541 -7.469 7.135 14.757 1.00 0.00 O ATOM 718 CG2 THR A 541 -9.235 8.525 13.886 1.00 0.00 C ATOM 0 H THR A 541 -8.686 4.875 13.471 1.00 0.00 H new ATOM 0 HA THR A 541 -8.696 7.154 11.649 1.00 0.00 H new ATOM 0 HB THR A 541 -7.199 8.451 13.196 1.00 0.00 H new ATOM 0 HG1 THR A 541 -6.677 6.597 14.546 1.00 0.00 H new ATOM 0 HG21 THR A 541 -9.031 9.286 14.639 1.00 0.00 H new ATOM 0 HG22 THR A 541 -9.603 9.003 12.978 1.00 0.00 H new ATOM 0 HG23 THR A 541 -9.989 7.834 14.263 1.00 0.00 H new ATOM 726 N THR A 542 -6.947 5.366 10.940 1.00 0.00 N ATOM 727 CA THR A 542 -5.757 4.702 10.412 1.00 0.00 C ATOM 728 C THR A 542 -6.050 4.165 9.009 1.00 0.00 C ATOM 729 O THR A 542 -7.206 4.073 8.597 1.00 0.00 O ATOM 730 CB THR A 542 -5.323 3.543 11.354 1.00 0.00 C ATOM 731 OG1 THR A 542 -6.311 3.370 12.360 1.00 0.00 O ATOM 732 CG2 THR A 542 -3.975 3.858 12.025 1.00 0.00 C ATOM 0 H THR A 542 -7.778 5.269 10.357 1.00 0.00 H new ATOM 0 HA THR A 542 -4.941 5.423 10.356 1.00 0.00 H new ATOM 0 HB THR A 542 -5.215 2.634 10.763 1.00 0.00 H new ATOM 0 HG1 THR A 542 -6.015 3.805 13.187 1.00 0.00 H new ATOM 0 HG21 THR A 542 -3.692 3.033 12.679 1.00 0.00 H new ATOM 0 HG22 THR A 542 -3.210 3.993 11.260 1.00 0.00 H new ATOM 0 HG23 THR A 542 -4.066 4.772 12.612 1.00 0.00 H new ATOM 740 N PHE A 543 -4.991 3.803 8.288 1.00 0.00 N ATOM 741 CA PHE A 543 -5.126 3.262 6.935 1.00 0.00 C ATOM 742 C PHE A 543 -4.479 1.884 6.864 1.00 0.00 C ATOM 743 O PHE A 543 -3.259 1.764 6.752 1.00 0.00 O ATOM 744 CB PHE A 543 -4.452 4.200 5.933 1.00 0.00 C ATOM 745 CG PHE A 543 -4.457 3.569 4.558 1.00 0.00 C ATOM 746 CD1 PHE A 543 -5.613 3.615 3.775 1.00 0.00 C ATOM 747 CD2 PHE A 543 -3.306 2.945 4.066 1.00 0.00 C ATOM 748 CE1 PHE A 543 -5.621 3.040 2.501 1.00 0.00 C ATOM 749 CE2 PHE A 543 -3.313 2.369 2.791 1.00 0.00 C ATOM 750 CZ PHE A 543 -4.472 2.419 2.009 1.00 0.00 C ATOM 0 H PHE A 543 -4.028 3.874 8.618 1.00 0.00 H new ATOM 0 HA PHE A 543 -6.184 3.175 6.689 1.00 0.00 H new ATOM 0 HB2 PHE A 543 -4.975 5.156 5.907 1.00 0.00 H new ATOM 0 HB3 PHE A 543 -3.428 4.406 6.245 1.00 0.00 H new ATOM 0 HD1 PHE A 543 -6.502 4.096 4.155 1.00 0.00 H new ATOM 0 HD2 PHE A 543 -2.412 2.908 4.670 1.00 0.00 H new ATOM 0 HE1 PHE A 543 -6.516 3.076 1.898 1.00 0.00 H new ATOM 0 HE2 PHE A 543 -2.425 1.886 2.411 1.00 0.00 H new ATOM 0 HZ PHE A 543 -4.478 1.977 1.024 1.00 0.00 H new ATOM 760 N ASP A 544 -5.306 0.846 6.938 1.00 0.00 N ATOM 761 CA ASP A 544 -4.814 -0.530 6.888 1.00 0.00 C ATOM 762 C ASP A 544 -5.053 -1.137 5.511 1.00 0.00 C ATOM 763 O ASP A 544 -6.094 -0.913 4.895 1.00 0.00 O ATOM 764 CB ASP A 544 -5.532 -1.372 7.943 1.00 0.00 C ATOM 765 CG ASP A 544 -5.377 -0.731 9.318 1.00 0.00 C ATOM 766 OD1 ASP A 544 -6.165 0.148 9.632 1.00 0.00 O ATOM 767 OD2 ASP A 544 -4.473 -1.125 10.036 1.00 0.00 O ATOM 0 H ASP A 544 -6.318 0.929 7.033 1.00 0.00 H new ATOM 0 HA ASP A 544 -3.742 -0.521 7.088 1.00 0.00 H new ATOM 0 HB2 ASP A 544 -6.589 -1.461 7.691 1.00 0.00 H new ATOM 0 HB3 ASP A 544 -5.121 -2.382 7.955 1.00 0.00 H new ATOM 772 N PHE A 545 -4.085 -1.918 5.039 1.00 0.00 N ATOM 773 CA PHE A 545 -4.201 -2.569 3.736 1.00 0.00 C ATOM 774 C PHE A 545 -3.338 -3.825 3.699 1.00 0.00 C ATOM 775 O PHE A 545 -2.301 -3.882 4.361 1.00 0.00 O ATOM 776 CB PHE A 545 -3.789 -1.614 2.615 1.00 0.00 C ATOM 777 CG PHE A 545 -2.338 -1.221 2.770 1.00 0.00 C ATOM 778 CD1 PHE A 545 -1.966 -0.298 3.754 1.00 0.00 C ATOM 779 CD2 PHE A 545 -1.367 -1.767 1.921 1.00 0.00 C ATOM 780 CE1 PHE A 545 -0.624 0.076 3.891 1.00 0.00 C ATOM 781 CE2 PHE A 545 -0.027 -1.391 2.055 1.00 0.00 C ATOM 782 CZ PHE A 545 0.345 -0.469 3.040 1.00 0.00 C ATOM 0 H PHE A 545 -3.216 -2.115 5.535 1.00 0.00 H new ATOM 0 HA PHE A 545 -5.243 -2.849 3.583 1.00 0.00 H new ATOM 0 HB2 PHE A 545 -3.943 -2.091 1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 545 -4.418 -0.724 2.636 1.00 0.00 H new ATOM 0 HD1 PHE A 545 -2.714 0.126 4.408 1.00 0.00 H new ATOM 0 HD2 PHE A 545 -1.654 -2.480 1.162 1.00 0.00 H new ATOM 0 HE1 PHE A 545 -0.336 0.785 4.653 1.00 0.00 H new ATOM 0 HE2 PHE A 545 0.721 -1.812 1.399 1.00 0.00 H new ATOM 0 HZ PHE A 545 1.380 -0.178 3.144 1.00 0.00 H new ATOM 792 N ASP A 546 -3.744 -4.826 2.922 1.00 0.00 N ATOM 793 CA ASP A 546 -2.965 -6.062 2.816 1.00 0.00 C ATOM 794 C ASP A 546 -2.075 -6.022 1.577 1.00 0.00 C ATOM 795 O ASP A 546 -2.422 -5.405 0.570 1.00 0.00 O ATOM 796 CB ASP A 546 -3.907 -7.263 2.733 1.00 0.00 C ATOM 797 CG ASP A 546 -4.969 -7.169 3.824 1.00 0.00 C ATOM 798 OD1 ASP A 546 -4.598 -7.148 4.986 1.00 0.00 O ATOM 799 OD2 ASP A 546 -6.139 -7.120 3.481 1.00 0.00 O ATOM 0 H ASP A 546 -4.596 -4.810 2.362 1.00 0.00 H new ATOM 0 HA ASP A 546 -2.335 -6.156 3.701 1.00 0.00 H new ATOM 0 HB2 ASP A 546 -4.383 -7.296 1.753 1.00 0.00 H new ATOM 0 HB3 ASP A 546 -3.341 -8.188 2.844 1.00 0.00 H new ATOM 804 N LEU A 547 -0.938 -6.704 1.653 1.00 0.00 N ATOM 805 CA LEU A 547 -0.012 -6.771 0.525 1.00 0.00 C ATOM 806 C LEU A 547 -0.473 -7.847 -0.458 1.00 0.00 C ATOM 807 O LEU A 547 -0.430 -7.662 -1.670 1.00 0.00 O ATOM 808 CB LEU A 547 1.407 -7.095 1.024 1.00 0.00 C ATOM 809 CG LEU A 547 2.080 -5.870 1.686 1.00 0.00 C ATOM 810 CD1 LEU A 547 2.636 -4.919 0.618 1.00 0.00 C ATOM 811 CD2 LEU A 547 1.081 -5.110 2.567 1.00 0.00 C ATOM 0 H LEU A 547 -0.634 -7.217 2.480 1.00 0.00 H new ATOM 0 HA LEU A 547 0.003 -5.805 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 547 1.361 -7.915 1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 547 2.017 -7.436 0.187 1.00 0.00 H new ATOM 0 HG LEU A 547 2.898 -6.235 2.307 1.00 0.00 H new ATOM 0 HD11 LEU A 547 3.106 -4.063 1.102 1.00 0.00 H new ATOM 0 HD12 LEU A 547 3.375 -5.444 0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 547 1.823 -4.574 -0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 547 1.576 -4.252 3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 547 0.247 -4.765 1.956 1.00 0.00 H new ATOM 0 HD23 LEU A 547 0.709 -5.772 3.349 1.00 0.00 H new ATOM 823 N CYS A 548 -0.912 -8.976 0.085 1.00 0.00 N ATOM 824 CA CYS A 548 -1.378 -10.082 -0.744 1.00 0.00 C ATOM 825 C CYS A 548 -2.604 -9.672 -1.555 1.00 0.00 C ATOM 826 O CYS A 548 -3.111 -10.450 -2.364 1.00 0.00 O ATOM 827 CB CYS A 548 -1.721 -11.279 0.149 1.00 0.00 C ATOM 828 SG CYS A 548 -2.497 -12.580 -0.842 1.00 0.00 S ATOM 0 H CYS A 548 -0.955 -9.150 1.089 1.00 0.00 H new ATOM 0 HA CYS A 548 -0.585 -10.357 -1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 548 -0.817 -11.661 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 548 -2.394 -10.967 0.948 1.00 0.00 H new ATOM 0 HG CYS A 548 -3.054 -12.052 -1.892 1.00 0.00 H new ATOM 834 N SER A 549 -3.072 -8.444 -1.350 1.00 0.00 N ATOM 835 CA SER A 549 -4.236 -7.945 -2.084 1.00 0.00 C ATOM 836 C SER A 549 -3.806 -7.200 -3.346 1.00 0.00 C ATOM 837 O SER A 549 -4.634 -6.608 -4.040 1.00 0.00 O ATOM 838 CB SER A 549 -5.056 -7.009 -1.200 1.00 0.00 C ATOM 839 OG SER A 549 -4.256 -5.898 -0.820 1.00 0.00 O ATOM 0 H SER A 549 -2.669 -7.780 -0.689 1.00 0.00 H new ATOM 0 HA SER A 549 -4.845 -8.803 -2.371 1.00 0.00 H new ATOM 0 HB2 SER A 549 -5.941 -6.667 -1.736 1.00 0.00 H new ATOM 0 HB3 SER A 549 -5.405 -7.540 -0.314 1.00 0.00 H new ATOM 0 HG SER A 549 -3.480 -6.213 -0.311 1.00 0.00 H new ATOM 845 N LEU A 550 -2.508 -7.239 -3.644 1.00 0.00 N ATOM 846 CA LEU A 550 -1.981 -6.569 -4.833 1.00 0.00 C ATOM 847 C LEU A 550 -2.141 -7.462 -6.060 1.00 0.00 C ATOM 848 O LEU A 550 -1.890 -8.666 -5.998 1.00 0.00 O ATOM 849 CB LEU A 550 -0.492 -6.244 -4.651 1.00 0.00 C ATOM 850 CG LEU A 550 -0.279 -5.322 -3.436 1.00 0.00 C ATOM 851 CD1 LEU A 550 1.170 -5.448 -2.949 1.00 0.00 C ATOM 852 CD2 LEU A 550 -0.541 -3.863 -3.827 1.00 0.00 C ATOM 0 H LEU A 550 -1.806 -7.723 -3.084 1.00 0.00 H new ATOM 0 HA LEU A 550 -2.542 -5.645 -4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 550 0.073 -7.167 -4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 550 -0.107 -5.763 -5.550 1.00 0.00 H new ATOM 0 HG LEU A 550 -0.970 -5.617 -2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 550 1.323 -4.796 -2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 550 1.369 -6.480 -2.662 1.00 0.00 H new ATOM 0 HD13 LEU A 550 1.850 -5.157 -3.750 1.00 0.00 H new ATOM 0 HD21 LEU A 550 -0.387 -3.221 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 550 0.145 -3.570 -4.622 1.00 0.00 H new ATOM 0 HD23 LEU A 550 -1.568 -3.759 -4.178 1.00 0.00 H new ATOM 864 N ASP A 551 -2.547 -6.863 -7.177 1.00 0.00 N ATOM 865 CA ASP A 551 -2.721 -7.615 -8.416 1.00 0.00 C ATOM 866 C ASP A 551 -1.380 -7.778 -9.118 1.00 0.00 C ATOM 867 O ASP A 551 -0.529 -6.894 -9.057 1.00 0.00 O ATOM 868 CB ASP A 551 -3.703 -6.888 -9.337 1.00 0.00 C ATOM 869 CG ASP A 551 -4.947 -6.482 -8.556 1.00 0.00 C ATOM 870 OD1 ASP A 551 -5.805 -7.328 -8.365 1.00 0.00 O ATOM 871 OD2 ASP A 551 -5.024 -5.330 -8.161 1.00 0.00 O ATOM 0 H ASP A 551 -2.760 -5.868 -7.250 1.00 0.00 H new ATOM 0 HA ASP A 551 -3.121 -8.600 -8.177 1.00 0.00 H new ATOM 0 HB2 ASP A 551 -3.228 -6.005 -9.765 1.00 0.00 H new ATOM 0 HB3 ASP A 551 -3.981 -7.535 -10.169 1.00 0.00 H new ATOM 876 N LYS A 552 -1.196 -8.918 -9.778 1.00 0.00 N ATOM 877 CA LYS A 552 0.055 -9.197 -10.479 1.00 0.00 C ATOM 878 C LYS A 552 0.570 -7.939 -11.186 1.00 0.00 C ATOM 879 O LYS A 552 1.707 -7.517 -10.971 1.00 0.00 O ATOM 880 CB LYS A 552 -0.154 -10.334 -11.503 1.00 0.00 C ATOM 881 CG LYS A 552 0.087 -11.703 -10.846 1.00 0.00 C ATOM 882 CD LYS A 552 -0.943 -11.956 -9.736 1.00 0.00 C ATOM 883 CE LYS A 552 -2.359 -12.032 -10.324 1.00 0.00 C ATOM 884 NZ LYS A 552 -3.214 -12.874 -9.438 1.00 0.00 N ATOM 0 H LYS A 552 -1.893 -9.660 -9.843 1.00 0.00 H new ATOM 0 HA LYS A 552 0.799 -9.510 -9.747 1.00 0.00 H new ATOM 0 HB2 LYS A 552 -1.167 -10.289 -11.903 1.00 0.00 H new ATOM 0 HB3 LYS A 552 0.527 -10.203 -12.344 1.00 0.00 H new ATOM 0 HG2 LYS A 552 0.021 -12.490 -11.597 1.00 0.00 H new ATOM 0 HG3 LYS A 552 1.094 -11.742 -10.431 1.00 0.00 H new ATOM 0 HD2 LYS A 552 -0.707 -12.886 -9.218 1.00 0.00 H new ATOM 0 HD3 LYS A 552 -0.893 -11.157 -8.996 1.00 0.00 H new ATOM 0 HE2 LYS A 552 -2.782 -11.032 -10.414 1.00 0.00 H new ATOM 0 HE3 LYS A 552 -2.327 -12.456 -11.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 552 -4.175 -12.928 -9.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 552 -2.811 -13.831 -9.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 552 -3.253 -12.451 -8.489 1.00 0.00 H new ATOM 898 N THR A 553 -0.272 -7.345 -12.025 1.00 0.00 N ATOM 899 CA THR A 553 0.116 -6.140 -12.746 1.00 0.00 C ATOM 900 C THR A 553 0.335 -4.986 -11.776 1.00 0.00 C ATOM 901 O THR A 553 1.085 -4.054 -12.063 1.00 0.00 O ATOM 902 CB THR A 553 -0.964 -5.763 -13.751 1.00 0.00 C ATOM 903 OG1 THR A 553 -1.327 -6.909 -14.509 1.00 0.00 O ATOM 904 CG2 THR A 553 -0.438 -4.672 -14.686 1.00 0.00 C ATOM 0 H THR A 553 -1.217 -7.674 -12.221 1.00 0.00 H new ATOM 0 HA THR A 553 1.048 -6.339 -13.275 1.00 0.00 H new ATOM 0 HB THR A 553 -1.839 -5.389 -13.220 1.00 0.00 H new ATOM 0 HG1 THR A 553 -2.023 -6.667 -15.155 1.00 0.00 H new ATOM 0 HG21 THR A 553 -1.213 -4.404 -15.404 1.00 0.00 H new ATOM 0 HG22 THR A 553 -0.165 -3.793 -14.102 1.00 0.00 H new ATOM 0 HG23 THR A 553 0.439 -5.041 -15.219 1.00 0.00 H new ATOM 912 N THR A 554 -0.326 -5.056 -10.624 1.00 0.00 N ATOM 913 CA THR A 554 -0.197 -4.012 -9.613 1.00 0.00 C ATOM 914 C THR A 554 1.035 -4.254 -8.743 1.00 0.00 C ATOM 915 O THR A 554 1.592 -3.317 -8.171 1.00 0.00 O ATOM 916 CB THR A 554 -1.448 -3.979 -8.730 1.00 0.00 C ATOM 917 OG1 THR A 554 -2.575 -3.635 -9.524 1.00 0.00 O ATOM 918 CG2 THR A 554 -1.266 -2.942 -7.621 1.00 0.00 C ATOM 0 H THR A 554 -0.952 -5.819 -10.369 1.00 0.00 H new ATOM 0 HA THR A 554 -0.086 -3.055 -10.122 1.00 0.00 H new ATOM 0 HB THR A 554 -1.604 -4.960 -8.282 1.00 0.00 H new ATOM 0 HG1 THR A 554 -3.377 -3.615 -8.962 1.00 0.00 H new ATOM 0 HG21 THR A 554 -2.157 -2.920 -6.994 1.00 0.00 H new ATOM 0 HG22 THR A 554 -0.401 -3.207 -7.013 1.00 0.00 H new ATOM 0 HG23 THR A 554 -1.110 -1.959 -8.064 1.00 0.00 H new ATOM 926 N VAL A 555 1.464 -5.510 -8.657 1.00 0.00 N ATOM 927 CA VAL A 555 2.639 -5.848 -7.861 1.00 0.00 C ATOM 928 C VAL A 555 3.879 -5.198 -8.468 1.00 0.00 C ATOM 929 O VAL A 555 4.731 -4.673 -7.754 1.00 0.00 O ATOM 930 CB VAL A 555 2.816 -7.372 -7.803 1.00 0.00 C ATOM 931 CG1 VAL A 555 4.173 -7.718 -7.180 1.00 0.00 C ATOM 932 CG2 VAL A 555 1.700 -7.984 -6.950 1.00 0.00 C ATOM 0 H VAL A 555 1.021 -6.302 -9.123 1.00 0.00 H new ATOM 0 HA VAL A 555 2.502 -5.473 -6.847 1.00 0.00 H new ATOM 0 HB VAL A 555 2.770 -7.774 -8.815 1.00 0.00 H new ATOM 0 HG11 VAL A 555 4.291 -8.801 -7.143 1.00 0.00 H new ATOM 0 HG12 VAL A 555 4.971 -7.287 -7.784 1.00 0.00 H new ATOM 0 HG13 VAL A 555 4.223 -7.312 -6.170 1.00 0.00 H new ATOM 0 HG21 VAL A 555 1.825 -9.066 -6.909 1.00 0.00 H new ATOM 0 HG22 VAL A 555 1.747 -7.574 -5.941 1.00 0.00 H new ATOM 0 HG23 VAL A 555 0.732 -7.748 -7.393 1.00 0.00 H new ATOM 942 N ARG A 556 3.962 -5.237 -9.793 1.00 0.00 N ATOM 943 CA ARG A 556 5.093 -4.645 -10.496 1.00 0.00 C ATOM 944 C ARG A 556 5.117 -3.137 -10.275 1.00 0.00 C ATOM 945 O ARG A 556 6.184 -2.524 -10.211 1.00 0.00 O ATOM 946 CB ARG A 556 4.989 -4.958 -12.001 1.00 0.00 C ATOM 947 CG ARG A 556 5.504 -6.383 -12.288 1.00 0.00 C ATOM 948 CD ARG A 556 7.020 -6.360 -12.522 1.00 0.00 C ATOM 949 NE ARG A 556 7.325 -5.691 -13.783 1.00 0.00 N ATOM 950 CZ ARG A 556 8.525 -5.167 -14.012 1.00 0.00 C ATOM 951 NH1 ARG A 556 9.457 -5.246 -13.101 1.00 0.00 N ATOM 952 NH2 ARG A 556 8.772 -4.575 -15.148 1.00 0.00 N ATOM 0 H ARG A 556 3.264 -5.669 -10.398 1.00 0.00 H new ATOM 0 HA ARG A 556 6.018 -5.069 -10.106 1.00 0.00 H new ATOM 0 HB2 ARG A 556 3.953 -4.866 -12.328 1.00 0.00 H new ATOM 0 HB3 ARG A 556 5.569 -4.233 -12.571 1.00 0.00 H new ATOM 0 HG2 ARG A 556 5.268 -7.039 -11.450 1.00 0.00 H new ATOM 0 HG3 ARG A 556 4.999 -6.791 -13.164 1.00 0.00 H new ATOM 0 HD2 ARG A 556 7.515 -5.844 -11.699 1.00 0.00 H new ATOM 0 HD3 ARG A 556 7.408 -7.378 -12.539 1.00 0.00 H new ATOM 0 HE ARG A 556 6.604 -5.624 -14.502 1.00 0.00 H new ATOM 0 HH11 ARG A 556 9.264 -5.710 -12.213 1.00 0.00 H new ATOM 0 HH12 ARG A 556 10.378 -4.844 -13.277 1.00 0.00 H new ATOM 0 HH21 ARG A 556 8.044 -4.514 -15.860 1.00 0.00 H new ATOM 0 HH22 ARG A 556 9.693 -4.173 -15.324 1.00 0.00 H new ATOM 966 N LYS A 557 3.933 -2.547 -10.153 1.00 0.00 N ATOM 967 CA LYS A 557 3.822 -1.113 -9.929 1.00 0.00 C ATOM 968 C LYS A 557 4.066 -0.789 -8.460 1.00 0.00 C ATOM 969 O LYS A 557 4.468 0.324 -8.114 1.00 0.00 O ATOM 970 CB LYS A 557 2.432 -0.625 -10.339 1.00 0.00 C ATOM 971 CG LYS A 557 2.295 -0.693 -11.861 1.00 0.00 C ATOM 972 CD LYS A 557 0.876 -0.293 -12.266 1.00 0.00 C ATOM 973 CE LYS A 557 0.671 -0.581 -13.753 1.00 0.00 C ATOM 974 NZ LYS A 557 -0.667 -0.078 -14.177 1.00 0.00 N ATOM 0 H LYS A 557 3.041 -3.038 -10.205 1.00 0.00 H new ATOM 0 HA LYS A 557 4.574 -0.606 -10.535 1.00 0.00 H new ATOM 0 HB2 LYS A 557 1.665 -1.239 -9.867 1.00 0.00 H new ATOM 0 HB3 LYS A 557 2.278 0.398 -9.995 1.00 0.00 H new ATOM 0 HG2 LYS A 557 3.019 -0.028 -12.332 1.00 0.00 H new ATOM 0 HG3 LYS A 557 2.513 -1.702 -12.211 1.00 0.00 H new ATOM 0 HD2 LYS A 557 0.147 -0.846 -11.674 1.00 0.00 H new ATOM 0 HD3 LYS A 557 0.713 0.766 -12.064 1.00 0.00 H new ATOM 0 HE2 LYS A 557 1.454 -0.100 -14.339 1.00 0.00 H new ATOM 0 HE3 LYS A 557 0.745 -1.652 -13.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 557 -0.807 -0.274 -15.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 557 -1.408 -0.556 -13.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 557 -0.721 0.947 -14.012 1.00 0.00 H new ATOM 988 N LEU A 558 3.814 -1.771 -7.600 1.00 0.00 N ATOM 989 CA LEU A 558 4.000 -1.590 -6.166 1.00 0.00 C ATOM 990 C LEU A 558 5.489 -1.606 -5.818 1.00 0.00 C ATOM 991 O LEU A 558 6.001 -0.682 -5.188 1.00 0.00 O ATOM 992 CB LEU A 558 3.265 -2.712 -5.402 1.00 0.00 C ATOM 993 CG LEU A 558 2.753 -2.204 -4.039 1.00 0.00 C ATOM 994 CD1 LEU A 558 3.906 -1.569 -3.250 1.00 0.00 C ATOM 995 CD2 LEU A 558 1.614 -1.177 -4.234 1.00 0.00 C ATOM 0 H LEU A 558 3.482 -2.697 -7.871 1.00 0.00 H new ATOM 0 HA LEU A 558 3.586 -0.625 -5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 558 2.427 -3.075 -5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 558 3.938 -3.556 -5.251 1.00 0.00 H new ATOM 0 HG LEU A 558 2.361 -3.052 -3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.536 -1.213 -2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.687 -2.312 -3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.315 -0.731 -3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 558 1.266 -0.830 -3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 558 1.984 -0.329 -4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 558 0.788 -1.647 -4.768 1.00 0.00 H new ATOM 1007 N GLN A 559 6.168 -2.670 -6.231 1.00 0.00 N ATOM 1008 CA GLN A 559 7.593 -2.812 -5.960 1.00 0.00 C ATOM 1009 C GLN A 559 8.391 -1.708 -6.647 1.00 0.00 C ATOM 1010 O GLN A 559 9.490 -1.363 -6.214 1.00 0.00 O ATOM 1011 CB GLN A 559 8.078 -4.179 -6.446 1.00 0.00 C ATOM 1012 CG GLN A 559 7.260 -5.283 -5.771 1.00 0.00 C ATOM 1013 CD GLN A 559 7.514 -6.617 -6.462 1.00 0.00 C ATOM 1014 OE1 GLN A 559 8.219 -6.672 -7.470 1.00 0.00 O ATOM 1015 NE2 GLN A 559 6.978 -7.705 -5.978 1.00 0.00 N ATOM 0 H GLN A 559 5.757 -3.444 -6.753 1.00 0.00 H new ATOM 0 HA GLN A 559 7.748 -2.730 -4.884 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.977 -4.248 -7.529 1.00 0.00 H new ATOM 0 HB3 GLN A 559 9.136 -4.304 -6.216 1.00 0.00 H new ATOM 0 HG2 GLN A 559 7.529 -5.353 -4.717 1.00 0.00 H new ATOM 0 HG3 GLN A 559 6.199 -5.038 -5.814 1.00 0.00 H new ATOM 0 HE21 GLN A 559 6.394 -7.658 -5.143 1.00 0.00 H new ATOM 0 HE22 GLN A 559 7.143 -8.602 -6.435 1.00 0.00 H new ATOM 1024 N SER A 560 7.833 -1.158 -7.721 1.00 0.00 N ATOM 1025 CA SER A 560 8.507 -0.094 -8.456 1.00 0.00 C ATOM 1026 C SER A 560 8.618 1.168 -7.601 1.00 0.00 C ATOM 1027 O SER A 560 9.693 1.757 -7.493 1.00 0.00 O ATOM 1028 CB SER A 560 7.737 0.223 -9.738 1.00 0.00 C ATOM 1029 OG SER A 560 8.368 1.307 -10.408 1.00 0.00 O ATOM 0 H SER A 560 6.925 -1.428 -8.099 1.00 0.00 H new ATOM 0 HA SER A 560 9.511 -0.435 -8.709 1.00 0.00 H new ATOM 0 HB2 SER A 560 7.709 -0.653 -10.386 1.00 0.00 H new ATOM 0 HB3 SER A 560 6.704 0.478 -9.502 1.00 0.00 H new ATOM 0 HG SER A 560 7.878 1.512 -11.232 1.00 0.00 H new ATOM 1035 N TYR A 561 7.507 1.586 -7.004 1.00 0.00 N ATOM 1036 CA TYR A 561 7.509 2.789 -6.175 1.00 0.00 C ATOM 1037 C TYR A 561 8.644 2.751 -5.152 1.00 0.00 C ATOM 1038 O TYR A 561 8.919 3.747 -4.483 1.00 0.00 O ATOM 1039 CB TYR A 561 6.171 2.929 -5.431 1.00 0.00 C ATOM 1040 CG TYR A 561 5.095 3.415 -6.380 1.00 0.00 C ATOM 1041 CD1 TYR A 561 5.204 4.677 -6.980 1.00 0.00 C ATOM 1042 CD2 TYR A 561 3.984 2.608 -6.652 1.00 0.00 C ATOM 1043 CE1 TYR A 561 4.207 5.125 -7.851 1.00 0.00 C ATOM 1044 CE2 TYR A 561 2.986 3.058 -7.520 1.00 0.00 C ATOM 1045 CZ TYR A 561 3.097 4.316 -8.123 1.00 0.00 C ATOM 1046 OH TYR A 561 2.112 4.760 -8.981 1.00 0.00 O ATOM 0 H TYR A 561 6.604 1.118 -7.076 1.00 0.00 H new ATOM 0 HA TYR A 561 7.655 3.643 -6.836 1.00 0.00 H new ATOM 0 HB2 TYR A 561 5.882 1.969 -5.003 1.00 0.00 H new ATOM 0 HB3 TYR A 561 6.279 3.629 -4.602 1.00 0.00 H new ATOM 0 HD1 TYR A 561 6.058 5.303 -6.769 1.00 0.00 H new ATOM 0 HD2 TYR A 561 3.898 1.636 -6.190 1.00 0.00 H new ATOM 0 HE1 TYR A 561 4.293 6.097 -8.315 1.00 0.00 H new ATOM 0 HE2 TYR A 561 2.128 2.435 -7.726 1.00 0.00 H new ATOM 0 HH TYR A 561 1.415 4.076 -9.060 1.00 0.00 H new ATOM 1056 N LEU A 562 9.309 1.604 -5.042 1.00 0.00 N ATOM 1057 CA LEU A 562 10.419 1.465 -4.104 1.00 0.00 C ATOM 1058 C LEU A 562 11.693 2.053 -4.705 1.00 0.00 C ATOM 1059 O LEU A 562 12.288 2.973 -4.143 1.00 0.00 O ATOM 1060 CB LEU A 562 10.649 -0.009 -3.767 1.00 0.00 C ATOM 1061 CG LEU A 562 9.326 -0.666 -3.363 1.00 0.00 C ATOM 1062 CD1 LEU A 562 9.572 -2.145 -3.060 1.00 0.00 C ATOM 1063 CD2 LEU A 562 8.761 0.027 -2.113 1.00 0.00 C ATOM 0 H LEU A 562 9.102 0.766 -5.585 1.00 0.00 H new ATOM 0 HA LEU A 562 10.168 2.006 -3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 562 11.073 -0.526 -4.628 1.00 0.00 H new ATOM 0 HB3 LEU A 562 11.371 -0.097 -2.955 1.00 0.00 H new ATOM 0 HG LEU A 562 8.609 -0.571 -4.179 1.00 0.00 H new ATOM 0 HD11 LEU A 562 8.633 -2.618 -2.772 1.00 0.00 H new ATOM 0 HD12 LEU A 562 9.969 -2.637 -3.948 1.00 0.00 H new ATOM 0 HD13 LEU A 562 10.289 -2.235 -2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 562 7.820 -0.444 -1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 562 9.473 -0.064 -1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 562 8.588 1.082 -2.328 1.00 0.00 H new ATOM 1179 N LYS B 878 -1.651 -13.028 4.806 1.00 0.00 N ATOM 1180 CA LYS B 878 -2.075 -11.641 4.943 1.00 0.00 C ATOM 1181 C LYS B 878 -1.006 -10.813 5.650 1.00 0.00 C ATOM 1182 O LYS B 878 -0.264 -11.317 6.492 1.00 0.00 O ATOM 1183 CB LYS B 878 -3.386 -11.570 5.726 1.00 0.00 C ATOM 1184 CG LYS B 878 -4.407 -12.538 5.117 1.00 0.00 C ATOM 1185 CD LYS B 878 -4.743 -12.111 3.680 1.00 0.00 C ATOM 1186 CE LYS B 878 -6.079 -12.727 3.255 1.00 0.00 C ATOM 1187 NZ LYS B 878 -7.198 -11.976 3.894 1.00 0.00 N ATOM 0 HA LYS B 878 -2.227 -11.230 3.945 1.00 0.00 H new ATOM 0 HB2 LYS B 878 -3.210 -11.823 6.772 1.00 0.00 H new ATOM 0 HB3 LYS B 878 -3.778 -10.553 5.706 1.00 0.00 H new ATOM 0 HG2 LYS B 878 -4.006 -13.552 5.120 1.00 0.00 H new ATOM 0 HG3 LYS B 878 -5.313 -12.552 5.722 1.00 0.00 H new ATOM 0 HD2 LYS B 878 -4.797 -11.024 3.617 1.00 0.00 H new ATOM 0 HD3 LYS B 878 -3.952 -12.431 3.001 1.00 0.00 H new ATOM 0 HE2 LYS B 878 -6.178 -12.695 2.170 1.00 0.00 H new ATOM 0 HE3 LYS B 878 -6.117 -13.776 3.547 1.00 0.00 H new ATOM 0 HZ1 LYS B 878 -8.090 -12.204 3.410 1.00 0.00 H new ATOM 0 HZ2 LYS B 878 -7.269 -12.245 4.896 1.00 0.00 H new ATOM 0 HZ3 LYS B 878 -7.016 -10.955 3.822 1.00 0.00 H new ATOM 1201 N LEU B 879 -0.938 -9.536 5.289 1.00 0.00 N ATOM 1202 CA LEU B 879 0.033 -8.612 5.863 1.00 0.00 C ATOM 1203 C LEU B 879 -0.619 -7.239 6.033 1.00 0.00 C ATOM 1204 O LEU B 879 -0.534 -6.405 5.140 1.00 0.00 O ATOM 1205 CB LEU B 879 1.217 -8.480 4.895 1.00 0.00 C ATOM 1206 CG LEU B 879 2.140 -9.714 4.979 1.00 0.00 C ATOM 1207 CD1 LEU B 879 2.858 -9.916 3.637 1.00 0.00 C ATOM 1208 CD2 LEU B 879 3.185 -9.509 6.085 1.00 0.00 C ATOM 0 H LEU B 879 -1.552 -9.114 4.593 1.00 0.00 H new ATOM 0 HA LEU B 879 0.373 -8.983 6.830 1.00 0.00 H new ATOM 0 HB2 LEU B 879 0.847 -8.367 3.876 1.00 0.00 H new ATOM 0 HB3 LEU B 879 1.785 -7.580 5.130 1.00 0.00 H new ATOM 0 HG LEU B 879 1.537 -10.593 5.207 1.00 0.00 H new ATOM 0 HD11 LEU B 879 3.509 -10.788 3.700 1.00 0.00 H new ATOM 0 HD12 LEU B 879 2.120 -10.070 2.849 1.00 0.00 H new ATOM 0 HD13 LEU B 879 3.455 -9.034 3.407 1.00 0.00 H new ATOM 0 HD21 LEU B 879 3.834 -10.383 6.139 1.00 0.00 H new ATOM 0 HD22 LEU B 879 3.784 -8.626 5.861 1.00 0.00 H new ATOM 0 HD23 LEU B 879 2.680 -9.371 7.041 1.00 0.00 H new ATOM 1220 N PRO B 880 -1.269 -6.975 7.136 1.00 0.00 N ATOM 1221 CA PRO B 880 -1.933 -5.662 7.351 1.00 0.00 C ATOM 1222 C PRO B 880 -0.936 -4.579 7.760 1.00 0.00 C ATOM 1223 O PRO B 880 -0.359 -4.640 8.846 1.00 0.00 O ATOM 1224 CB PRO B 880 -2.943 -5.960 8.465 1.00 0.00 C ATOM 1225 CG PRO B 880 -2.321 -7.066 9.263 1.00 0.00 C ATOM 1226 CD PRO B 880 -1.447 -7.877 8.290 1.00 0.00 C ATOM 0 HA PRO B 880 -2.401 -5.270 6.448 1.00 0.00 H new ATOM 0 HB2 PRO B 880 -3.122 -5.080 9.082 1.00 0.00 H new ATOM 0 HB3 PRO B 880 -3.906 -6.262 8.054 1.00 0.00 H new ATOM 0 HG2 PRO B 880 -1.721 -6.664 10.079 1.00 0.00 H new ATOM 0 HG3 PRO B 880 -3.088 -7.697 9.712 1.00 0.00 H new ATOM 0 HD2 PRO B 880 -0.491 -8.144 8.740 1.00 0.00 H new ATOM 0 HD3 PRO B 880 -1.933 -8.808 7.998 1.00 0.00 H new ATOM 1234 N VAL B 881 -0.751 -3.572 6.901 1.00 0.00 N ATOM 1235 CA VAL B 881 0.161 -2.463 7.200 1.00 0.00 C ATOM 1236 C VAL B 881 -0.646 -1.216 7.549 1.00 0.00 C ATOM 1237 O VAL B 881 -1.457 -0.750 6.752 1.00 0.00 O ATOM 1238 CB VAL B 881 1.044 -2.167 5.985 1.00 0.00 C ATOM 1239 CG1 VAL B 881 1.873 -0.904 6.243 1.00 0.00 C ATOM 1240 CG2 VAL B 881 1.984 -3.347 5.739 1.00 0.00 C ATOM 0 H VAL B 881 -1.218 -3.501 5.997 1.00 0.00 H new ATOM 0 HA VAL B 881 0.791 -2.742 8.044 1.00 0.00 H new ATOM 0 HB VAL B 881 0.412 -2.013 5.111 1.00 0.00 H new ATOM 0 HG11 VAL B 881 2.500 -0.697 5.376 1.00 0.00 H new ATOM 0 HG12 VAL B 881 1.206 -0.060 6.418 1.00 0.00 H new ATOM 0 HG13 VAL B 881 2.504 -1.055 7.119 1.00 0.00 H new ATOM 0 HG21 VAL B 881 2.613 -3.137 4.874 1.00 0.00 H new ATOM 0 HG22 VAL B 881 2.613 -3.500 6.616 1.00 0.00 H new ATOM 0 HG23 VAL B 881 1.398 -4.246 5.551 1.00 0.00 H new ATOM 1250 N SER B 882 -0.421 -0.690 8.749 1.00 0.00 N ATOM 1251 CA SER B 882 -1.140 0.498 9.211 1.00 0.00 C ATOM 1252 C SER B 882 -0.324 1.771 8.983 1.00 0.00 C ATOM 1253 O SER B 882 0.847 1.836 9.352 1.00 0.00 O ATOM 1254 CB SER B 882 -1.449 0.362 10.700 1.00 0.00 C ATOM 1255 OG SER B 882 -1.928 -0.951 10.963 1.00 0.00 O ATOM 0 H SER B 882 0.251 -1.064 9.419 1.00 0.00 H new ATOM 0 HA SER B 882 -2.064 0.575 8.638 1.00 0.00 H new ATOM 0 HB2 SER B 882 -0.553 0.559 11.288 1.00 0.00 H new ATOM 0 HB3 SER B 882 -2.194 1.100 10.997 1.00 0.00 H new ATOM 0 HG SER B 882 -2.789 -1.081 10.513 1.00 0.00 H new ATOM 1261 N ILE B 883 -0.948 2.784 8.376 1.00 0.00 N ATOM 1262 CA ILE B 883 -0.268 4.059 8.108 1.00 0.00 C ATOM 1263 C ILE B 883 -1.080 5.223 8.696 1.00 0.00 C ATOM 1264 O ILE B 883 -2.157 5.534 8.186 1.00 0.00 O ATOM 1265 CB ILE B 883 -0.134 4.270 6.592 1.00 0.00 C ATOM 1266 CG1 ILE B 883 0.805 3.206 6.010 1.00 0.00 C ATOM 1267 CG2 ILE B 883 0.442 5.667 6.317 1.00 0.00 C ATOM 1268 CD1 ILE B 883 0.803 3.294 4.480 1.00 0.00 C ATOM 0 H ILE B 883 -1.918 2.749 8.061 1.00 0.00 H new ATOM 0 HA ILE B 883 0.720 4.029 8.568 1.00 0.00 H new ATOM 0 HB ILE B 883 -1.115 4.184 6.125 1.00 0.00 H new ATOM 0 HG12 ILE B 883 1.816 3.352 6.391 1.00 0.00 H new ATOM 0 HG13 ILE B 883 0.486 2.213 6.327 1.00 0.00 H new ATOM 0 HG21 ILE B 883 0.537 5.816 5.241 1.00 0.00 H new ATOM 0 HG22 ILE B 883 -0.225 6.423 6.731 1.00 0.00 H new ATOM 0 HG23 ILE B 883 1.423 5.754 6.783 1.00 0.00 H new ATOM 0 HD11 ILE B 883 1.471 2.536 4.071 1.00 0.00 H new ATOM 0 HD12 ILE B 883 -0.207 3.126 4.107 1.00 0.00 H new ATOM 0 HD13 ILE B 883 1.144 4.283 4.172 1.00 0.00 H new ATOM 1280 N PRO B 884 -0.608 5.886 9.732 1.00 0.00 N ATOM 1281 CA PRO B 884 -1.351 7.033 10.330 1.00 0.00 C ATOM 1282 C PRO B 884 -1.875 7.990 9.257 1.00 0.00 C ATOM 1283 O PRO B 884 -1.106 8.525 8.459 1.00 0.00 O ATOM 1284 CB PRO B 884 -0.305 7.712 11.222 1.00 0.00 C ATOM 1285 CG PRO B 884 0.625 6.612 11.624 1.00 0.00 C ATOM 1286 CD PRO B 884 0.658 5.631 10.447 1.00 0.00 C ATOM 0 HA PRO B 884 -2.237 6.716 10.880 1.00 0.00 H new ATOM 0 HB2 PRO B 884 0.223 8.499 10.684 1.00 0.00 H new ATOM 0 HB3 PRO B 884 -0.769 8.176 12.092 1.00 0.00 H new ATOM 0 HG2 PRO B 884 1.621 7.001 11.835 1.00 0.00 H new ATOM 0 HG3 PRO B 884 0.277 6.120 12.532 1.00 0.00 H new ATOM 0 HD2 PRO B 884 1.521 5.807 9.805 1.00 0.00 H new ATOM 0 HD3 PRO B 884 0.721 4.598 10.790 1.00 0.00 H new ATOM 1294 N LEU B 885 -3.187 8.183 9.241 1.00 0.00 N ATOM 1295 CA LEU B 885 -3.815 9.059 8.257 1.00 0.00 C ATOM 1296 C LEU B 885 -3.197 10.449 8.296 1.00 0.00 C ATOM 1297 O LEU B 885 -3.394 11.252 7.383 1.00 0.00 O ATOM 1298 CB LEU B 885 -5.319 9.166 8.529 1.00 0.00 C ATOM 1299 CG LEU B 885 -5.996 7.796 8.314 1.00 0.00 C ATOM 1300 CD1 LEU B 885 -7.303 7.741 9.107 1.00 0.00 C ATOM 1301 CD2 LEU B 885 -6.309 7.581 6.827 1.00 0.00 C ATOM 0 H LEU B 885 -3.837 7.747 9.895 1.00 0.00 H new ATOM 0 HA LEU B 885 -3.652 8.628 7.269 1.00 0.00 H new ATOM 0 HB2 LEU B 885 -5.488 9.508 9.550 1.00 0.00 H new ATOM 0 HB3 LEU B 885 -5.764 9.908 7.867 1.00 0.00 H new ATOM 0 HG LEU B 885 -5.316 7.015 8.655 1.00 0.00 H new ATOM 0 HD11 LEU B 885 -7.781 6.773 8.955 1.00 0.00 H new ATOM 0 HD12 LEU B 885 -7.091 7.878 10.167 1.00 0.00 H new ATOM 0 HD13 LEU B 885 -7.970 8.532 8.765 1.00 0.00 H new ATOM 0 HD21 LEU B 885 -6.786 6.610 6.692 1.00 0.00 H new ATOM 0 HD22 LEU B 885 -6.980 8.367 6.479 1.00 0.00 H new ATOM 0 HD23 LEU B 885 -5.384 7.613 6.252 1.00 0.00 H new ATOM 1313 N ALA B 886 -2.438 10.727 9.350 1.00 0.00 N ATOM 1314 CA ALA B 886 -1.788 12.021 9.484 1.00 0.00 C ATOM 1315 C ALA B 886 -0.599 12.108 8.532 1.00 0.00 C ATOM 1316 O ALA B 886 -0.184 13.198 8.136 1.00 0.00 O ATOM 1317 CB ALA B 886 -1.319 12.207 10.927 1.00 0.00 C ATOM 0 H ALA B 886 -2.260 10.079 10.117 1.00 0.00 H new ATOM 0 HA ALA B 886 -2.497 12.810 9.231 1.00 0.00 H new ATOM 0 HB1 ALA B 886 -0.832 13.177 11.029 1.00 0.00 H new ATOM 0 HB2 ALA B 886 -2.177 12.160 11.597 1.00 0.00 H new ATOM 0 HB3 ALA B 886 -0.613 11.417 11.185 1.00 0.00 H new ATOM 1323 N SER B 887 -0.043 10.949 8.185 1.00 0.00 N ATOM 1324 CA SER B 887 1.115 10.894 7.299 1.00 0.00 C ATOM 1325 C SER B 887 0.696 10.883 5.833 1.00 0.00 C ATOM 1326 O SER B 887 1.495 11.202 4.953 1.00 0.00 O ATOM 1327 CB SER B 887 1.931 9.636 7.598 1.00 0.00 C ATOM 1328 OG SER B 887 2.508 9.747 8.891 1.00 0.00 O ATOM 0 H SER B 887 -0.375 10.039 8.503 1.00 0.00 H new ATOM 0 HA SER B 887 1.717 11.785 7.478 1.00 0.00 H new ATOM 0 HB2 SER B 887 1.293 8.754 7.547 1.00 0.00 H new ATOM 0 HB3 SER B 887 2.712 9.509 6.848 1.00 0.00 H new ATOM 0 HG SER B 887 3.030 8.941 9.086 1.00 0.00 H new ATOM 1334 N VAL B 888 -0.555 10.500 5.569 1.00 0.00 N ATOM 1335 CA VAL B 888 -1.063 10.435 4.203 1.00 0.00 C ATOM 1336 C VAL B 888 -2.380 11.183 4.079 1.00 0.00 C ATOM 1337 O VAL B 888 -2.840 11.828 5.022 1.00 0.00 O ATOM 1338 CB VAL B 888 -1.265 8.976 3.795 1.00 0.00 C ATOM 1339 CG1 VAL B 888 0.097 8.305 3.607 1.00 0.00 C ATOM 1340 CG2 VAL B 888 -2.050 8.247 4.891 1.00 0.00 C ATOM 0 H VAL B 888 -1.231 10.231 6.284 1.00 0.00 H new ATOM 0 HA VAL B 888 -0.333 10.904 3.543 1.00 0.00 H new ATOM 0 HB VAL B 888 -1.821 8.932 2.859 1.00 0.00 H new ATOM 0 HG11 VAL B 888 -0.047 7.264 3.316 1.00 0.00 H new ATOM 0 HG12 VAL B 888 0.655 8.826 2.829 1.00 0.00 H new ATOM 0 HG13 VAL B 888 0.655 8.346 4.542 1.00 0.00 H new ATOM 0 HG21 VAL B 888 -2.196 7.206 4.603 1.00 0.00 H new ATOM 0 HG22 VAL B 888 -1.493 8.290 5.827 1.00 0.00 H new ATOM 0 HG23 VAL B 888 -3.020 8.726 5.024 1.00 0.00 H new ATOM 1350 N VAL B 889 -2.985 11.076 2.905 1.00 0.00 N ATOM 1351 CA VAL B 889 -4.266 11.724 2.627 1.00 0.00 C ATOM 1352 C VAL B 889 -5.138 10.801 1.780 1.00 0.00 C ATOM 1353 O VAL B 889 -4.821 10.517 0.626 1.00 0.00 O ATOM 1354 CB VAL B 889 -4.027 13.043 1.890 1.00 0.00 C ATOM 1355 CG1 VAL B 889 -5.276 13.923 1.981 1.00 0.00 C ATOM 1356 CG2 VAL B 889 -2.842 13.767 2.536 1.00 0.00 C ATOM 0 H VAL B 889 -2.608 10.543 2.121 1.00 0.00 H new ATOM 0 HA VAL B 889 -4.778 11.930 3.567 1.00 0.00 H new ATOM 0 HB VAL B 889 -3.811 12.841 0.841 1.00 0.00 H new ATOM 0 HG11 VAL B 889 -5.099 14.861 1.454 1.00 0.00 H new ATOM 0 HG12 VAL B 889 -6.120 13.405 1.526 1.00 0.00 H new ATOM 0 HG13 VAL B 889 -5.499 14.131 3.027 1.00 0.00 H new ATOM 0 HG21 VAL B 889 -2.664 14.709 2.017 1.00 0.00 H new ATOM 0 HG22 VAL B 889 -3.065 13.967 3.584 1.00 0.00 H new ATOM 0 HG23 VAL B 889 -1.952 13.141 2.467 1.00 0.00 H new ATOM 1366 N LEU B 890 -6.240 10.336 2.368 1.00 0.00 N ATOM 1367 CA LEU B 890 -7.161 9.444 1.667 1.00 0.00 C ATOM 1368 C LEU B 890 -8.209 10.265 0.893 1.00 0.00 C ATOM 1369 O LEU B 890 -8.898 11.093 1.490 1.00 0.00 O ATOM 1370 CB LEU B 890 -7.859 8.535 2.689 1.00 0.00 C ATOM 1371 CG LEU B 890 -6.943 7.351 3.055 1.00 0.00 C ATOM 1372 CD1 LEU B 890 -6.773 6.399 1.849 1.00 0.00 C ATOM 1373 CD2 LEU B 890 -5.575 7.891 3.491 1.00 0.00 C ATOM 0 H LEU B 890 -6.515 10.561 3.324 1.00 0.00 H new ATOM 0 HA LEU B 890 -6.603 8.834 0.957 1.00 0.00 H new ATOM 0 HB2 LEU B 890 -8.106 9.104 3.585 1.00 0.00 H new ATOM 0 HB3 LEU B 890 -8.798 8.165 2.277 1.00 0.00 H new ATOM 0 HG LEU B 890 -7.397 6.789 3.872 1.00 0.00 H new ATOM 0 HD11 LEU B 890 -6.123 5.570 2.129 1.00 0.00 H new ATOM 0 HD12 LEU B 890 -7.747 6.012 1.551 1.00 0.00 H new ATOM 0 HD13 LEU B 890 -6.329 6.943 1.016 1.00 0.00 H new ATOM 0 HD21 LEU B 890 -4.921 7.058 3.752 1.00 0.00 H new ATOM 0 HD22 LEU B 890 -5.131 8.459 2.674 1.00 0.00 H new ATOM 0 HD23 LEU B 890 -5.699 8.540 4.358 1.00 0.00 H new