USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 555 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 33 THR OG1 : rot 41:sc= 0.0629 USER MOD Set 1.2: A 34 ASN : amide:sc= -0.439 X(o=-0.38,f=-0.25) USER MOD Set 2.1: A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 4 HIS : no HE2:sc= 0.307 K(o=1.4,f=-0.79) USER MOD Set 2.3: A 6 TYR OH : rot 126:sc= 0.559 USER MOD Set 2.4: A 43 TYR OH : rot 169:sc= 0.575 USER MOD Set 2.5: A 44 LYS NZ :NH3+ 171:sc= -0.0725 (180deg=-0.415) USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc=-0.00653 X(o=-0.0065,f=-0.026) USER MOD Single : A -1 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A -1 GLN N :NH3+ -162:sc= 0.0897 (180deg=-0.898!) USER MOD Single : A 13 LYS NZ :NH3+ 171:sc= -0.0027 (180deg=-0.0973) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0533 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -21:sc= 0.0559 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 73:sc= 1.25 USER MOD Single : A 24 THR OG1 : rot 56:sc= 0.0612 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.51,f=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0874 X(o=-0.087,f=-0.16) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= -1.5! USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 50 HIS : no HE2:sc= 0.866 K(o=0.87,f=-3.6!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.301 USER MOD Single : A 59 GLN :FLIP amide:sc= -0.069 F(o=-3.5!,f=-0.069) USER MOD Single : A 65 ASN : amide:sc= -0.0416 K(o=-0.042,f=-0.72) USER MOD Single : A 67 HIS : no HE2:sc= 0.404 K(o=0.4,f=-2!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -0.321 X(o=-0.32,f=-0.23) USER MOD Single : A 73 THR OG1 : rot 45:sc= 0.493 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A -1 -1.622 14.743 -6.258 1.00 0.00 N ATOM 2 CA GLN A -1 -2.810 15.120 -5.458 1.00 0.00 C ATOM 3 C GLN A -1 -3.632 13.891 -5.079 1.00 0.00 C ATOM 4 O GLN A -1 -4.337 13.899 -4.071 1.00 0.00 O ATOM 5 CB GLN A -1 -3.681 16.111 -6.239 1.00 0.00 C ATOM 6 CG GLN A -1 -4.148 15.583 -7.587 1.00 0.00 C ATOM 7 CD GLN A -1 -5.035 16.560 -8.331 1.00 0.00 C ATOM 8 OE1 GLN A -1 -5.768 17.344 -7.728 1.00 0.00 O ATOM 9 NE2 GLN A -1 -4.973 16.518 -9.651 1.00 0.00 N ATOM 0 H1 GLN A -1 -0.933 15.522 -6.244 1.00 0.00 H new ATOM 0 H2 GLN A -1 -1.188 13.889 -5.853 1.00 0.00 H new ATOM 0 H3 GLN A -1 -1.910 14.553 -7.239 1.00 0.00 H new ATOM 0 HA GLN A -1 -2.461 15.593 -4.540 1.00 0.00 H new ATOM 0 HB2 GLN A -1 -4.553 16.368 -5.637 1.00 0.00 H new ATOM 0 HB3 GLN A -1 -3.119 17.032 -6.394 1.00 0.00 H new ATOM 0 HG2 GLN A -1 -3.278 15.351 -8.201 1.00 0.00 H new ATOM 0 HG3 GLN A -1 -4.691 14.650 -7.437 1.00 0.00 H new ATOM 0 HE21 GLN A -1 -4.352 15.853 -10.111 1.00 0.00 H new ATOM 0 HE22 GLN A -1 -5.546 17.151 -10.209 1.00 0.00 H new ATOM 20 N SER A 0 -3.539 12.831 -5.874 1.00 0.00 N ATOM 21 CA SER A 0 -4.322 11.631 -5.624 1.00 0.00 C ATOM 22 C SER A 0 -3.501 10.382 -5.914 1.00 0.00 C ATOM 23 O SER A 0 -2.641 10.384 -6.797 1.00 0.00 O ATOM 24 CB SER A 0 -5.583 11.630 -6.493 1.00 0.00 C ATOM 25 OG SER A 0 -6.362 12.795 -6.270 1.00 0.00 O ATOM 0 H SER A 0 -2.932 12.780 -6.692 1.00 0.00 H new ATOM 0 HA SER A 0 -4.609 11.626 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 0 -5.303 11.573 -7.545 1.00 0.00 H new ATOM 0 HB3 SER A 0 -6.178 10.744 -6.273 1.00 0.00 H new ATOM 0 HG SER A 0 -7.160 12.769 -6.839 1.00 0.00 H new ATOM 31 N MET A 1 -3.768 9.325 -5.165 1.00 0.00 N ATOM 32 CA MET A 1 -3.117 8.047 -5.396 1.00 0.00 C ATOM 33 C MET A 1 -4.082 7.071 -6.046 1.00 0.00 C ATOM 34 O MET A 1 -5.272 7.034 -5.725 1.00 0.00 O ATOM 35 CB MET A 1 -2.565 7.457 -4.094 1.00 0.00 C ATOM 36 CG MET A 1 -3.550 7.477 -2.935 1.00 0.00 C ATOM 37 SD MET A 1 -2.883 6.722 -1.436 1.00 0.00 S ATOM 38 CE MET A 1 -4.213 7.050 -0.281 1.00 0.00 C ATOM 0 H MET A 1 -4.432 9.327 -4.391 1.00 0.00 H new ATOM 0 HA MET A 1 -2.278 8.219 -6.070 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.256 6.428 -4.277 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.672 8.011 -3.807 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.833 8.508 -2.722 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.459 6.951 -3.228 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.954 6.644 0.697 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.366 8.126 -0.199 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.129 6.579 -0.638 1.00 0.00 H new ATOM 48 N ALA A 2 -3.554 6.292 -6.969 1.00 0.00 N ATOM 49 CA ALA A 2 -4.350 5.330 -7.717 1.00 0.00 C ATOM 50 C ALA A 2 -4.229 3.951 -7.096 1.00 0.00 C ATOM 51 O ALA A 2 -5.159 3.147 -7.137 1.00 0.00 O ATOM 52 CB ALA A 2 -3.911 5.301 -9.173 1.00 0.00 C ATOM 0 H ALA A 2 -2.566 6.305 -7.223 1.00 0.00 H new ATOM 0 HA ALA A 2 -5.396 5.635 -7.678 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.515 4.577 -9.721 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.043 6.290 -9.612 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.861 5.015 -9.231 1.00 0.00 H new ATOM 58 N LEU A 3 -3.065 3.687 -6.532 1.00 0.00 N ATOM 59 CA LEU A 3 -2.812 2.454 -5.805 1.00 0.00 C ATOM 60 C LEU A 3 -2.098 2.789 -4.525 1.00 0.00 C ATOM 61 O LEU A 3 -1.428 3.816 -4.427 1.00 0.00 O ATOM 62 CB LEU A 3 -1.962 1.466 -6.609 1.00 0.00 C ATOM 63 CG LEU A 3 -2.594 0.946 -7.888 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.313 1.912 -9.006 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.070 -0.440 -8.218 1.00 0.00 C ATOM 0 H LEU A 3 -2.267 4.321 -6.564 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.772 1.976 -5.610 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.018 1.948 -6.862 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.724 0.615 -5.970 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.673 0.864 -7.753 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.765 1.544 -9.927 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.735 2.886 -8.760 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.236 2.007 -9.143 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.535 -0.795 -9.138 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.989 -0.398 -8.350 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.310 -1.123 -7.403 1.00 0.00 H new ATOM 77 N HIS A 4 -2.237 1.929 -3.548 1.00 0.00 N ATOM 78 CA HIS A 4 -1.624 2.175 -2.260 1.00 0.00 C ATOM 79 C HIS A 4 -0.235 1.602 -2.244 1.00 0.00 C ATOM 80 O HIS A 4 -0.039 0.416 -2.507 1.00 0.00 O ATOM 81 CB HIS A 4 -2.429 1.564 -1.122 1.00 0.00 C ATOM 82 CG HIS A 4 -3.780 2.164 -0.934 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.934 1.568 -1.388 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.163 3.309 -0.323 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.967 2.319 -1.069 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.528 3.381 -0.421 1.00 0.00 N ATOM 0 H HIS A 4 -2.764 1.058 -3.615 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.592 3.254 -2.111 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.541 0.495 -1.305 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.865 1.671 -0.195 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.982 0.683 -1.893 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.515 4.030 0.152 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.000 2.102 -1.299 1.00 0.00 H new ATOM 95 N TYR A 5 0.724 2.441 -1.946 1.00 0.00 N ATOM 96 CA TYR A 5 2.094 1.990 -1.857 1.00 0.00 C ATOM 97 C TYR A 5 2.424 1.583 -0.441 1.00 0.00 C ATOM 98 O TYR A 5 2.072 2.268 0.522 1.00 0.00 O ATOM 99 CB TYR A 5 3.096 3.052 -2.285 1.00 0.00 C ATOM 100 CG TYR A 5 3.053 3.466 -3.734 1.00 0.00 C ATOM 101 CD1 TYR A 5 3.851 4.504 -4.175 1.00 0.00 C ATOM 102 CD2 TYR A 5 2.259 2.810 -4.655 1.00 0.00 C ATOM 103 CE1 TYR A 5 3.864 4.882 -5.496 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.255 3.174 -5.982 1.00 0.00 C ATOM 105 CZ TYR A 5 3.063 4.211 -6.405 1.00 0.00 C ATOM 106 OH TYR A 5 3.072 4.573 -7.732 1.00 0.00 O ATOM 0 H TYR A 5 0.586 3.435 -1.761 1.00 0.00 H new ATOM 0 HA TYR A 5 2.175 1.143 -2.538 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.938 3.939 -1.671 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.098 2.686 -2.064 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.477 5.028 -3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.629 1.996 -4.327 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.494 5.696 -5.823 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.625 2.653 -6.687 1.00 0.00 H new ATOM 0 HH TYR A 5 2.454 4.000 -8.232 1.00 0.00 H new ATOM 116 N TYR A 6 3.124 0.480 -0.337 1.00 0.00 N ATOM 117 CA TYR A 6 3.620 -0.027 0.923 1.00 0.00 C ATOM 118 C TYR A 6 5.006 -0.560 0.656 1.00 0.00 C ATOM 119 O TYR A 6 5.184 -1.396 -0.229 1.00 0.00 O ATOM 120 CB TYR A 6 2.719 -1.139 1.474 1.00 0.00 C ATOM 121 CG TYR A 6 1.265 -0.743 1.608 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.316 -1.188 0.693 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.841 0.075 2.649 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.010 -0.825 0.811 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.487 0.440 2.770 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.406 -0.012 1.852 1.00 0.00 C ATOM 127 OH TYR A 6 -2.729 0.354 1.970 1.00 0.00 O ATOM 0 H TYR A 6 3.370 -0.102 -1.138 1.00 0.00 H new ATOM 0 HA TYR A 6 3.633 0.764 1.672 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.790 -2.008 0.819 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.093 -1.445 2.451 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.622 -1.827 -0.122 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.559 0.430 3.373 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.735 -1.176 0.091 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.802 1.078 3.583 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.055 0.118 2.863 1.00 0.00 H new ATOM 137 N CYS A 7 6.003 -0.065 1.362 1.00 0.00 N ATOM 138 CA CYS A 7 7.356 -0.431 1.023 1.00 0.00 C ATOM 139 C CYS A 7 7.665 -1.855 1.387 1.00 0.00 C ATOM 140 O CYS A 7 7.421 -2.303 2.508 1.00 0.00 O ATOM 141 CB CYS A 7 8.399 0.481 1.645 1.00 0.00 C ATOM 142 SG CYS A 7 10.062 -0.010 1.113 1.00 0.00 S ATOM 0 H CYS A 7 5.904 0.573 2.151 1.00 0.00 H new ATOM 0 HA CYS A 7 7.412 -0.317 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.207 1.514 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.329 0.436 2.732 1.00 0.00 H new ATOM 147 N ARG A 8 8.215 -2.548 0.405 1.00 0.00 N ATOM 148 CA ARG A 8 8.685 -3.896 0.580 1.00 0.00 C ATOM 149 C ARG A 8 9.677 -3.947 1.729 1.00 0.00 C ATOM 150 O ARG A 8 10.623 -3.155 1.795 1.00 0.00 O ATOM 151 CB ARG A 8 9.338 -4.406 -0.706 1.00 0.00 C ATOM 152 CG ARG A 8 10.575 -3.623 -1.101 1.00 0.00 C ATOM 153 CD ARG A 8 11.251 -4.209 -2.324 1.00 0.00 C ATOM 154 NE ARG A 8 12.600 -3.678 -2.480 1.00 0.00 N ATOM 155 CZ ARG A 8 13.357 -3.864 -3.562 1.00 0.00 C ATOM 156 NH1 ARG A 8 12.872 -4.505 -4.618 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.598 -3.394 -3.588 1.00 0.00 N ATOM 0 H ARG A 8 8.345 -2.182 -0.538 1.00 0.00 H new ATOM 0 HA ARG A 8 7.836 -4.539 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.606 -5.455 -0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.612 -4.359 -1.518 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.300 -2.587 -1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.278 -3.612 -0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.292 -5.295 -2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.662 -3.983 -3.213 1.00 0.00 H new ATOM 0 HE ARG A 8 12.989 -3.130 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.915 -4.858 -4.605 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.456 -4.644 -5.443 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.970 -2.892 -2.782 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.179 -3.535 -4.414 1.00 0.00 H new ATOM 171 N HIS A 9 9.386 -4.827 2.657 1.00 0.00 N ATOM 172 CA HIS A 9 10.252 -5.120 3.802 1.00 0.00 C ATOM 173 C HIS A 9 10.106 -4.063 4.906 1.00 0.00 C ATOM 174 O HIS A 9 10.410 -4.328 6.068 1.00 0.00 O ATOM 175 CB HIS A 9 11.718 -5.256 3.353 1.00 0.00 C ATOM 176 CG HIS A 9 12.680 -5.554 4.459 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.543 -4.614 4.965 1.00 0.00 N ATOM 178 CD2 HIS A 9 12.929 -6.695 5.138 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.286 -5.159 5.904 1.00 0.00 C ATOM 180 NE2 HIS A 9 13.937 -6.425 6.031 1.00 0.00 N ATOM 0 H HIS A 9 8.527 -5.377 2.648 1.00 0.00 H new ATOM 0 HA HIS A 9 9.935 -6.074 4.224 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.784 -6.048 2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.022 -4.331 2.863 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.429 -7.643 5.004 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.052 -4.655 6.475 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.348 -7.092 6.684 1.00 0.00 H new ATOM 189 N CYS A 10 9.631 -2.875 4.554 1.00 0.00 N ATOM 190 CA CYS A 10 9.429 -1.823 5.547 1.00 0.00 C ATOM 191 C CYS A 10 8.002 -1.813 6.069 1.00 0.00 C ATOM 192 O CYS A 10 7.763 -1.609 7.256 1.00 0.00 O ATOM 193 CB CYS A 10 9.746 -0.449 4.969 1.00 0.00 C ATOM 194 SG CYS A 10 11.486 -0.154 4.630 1.00 0.00 S ATOM 0 H CYS A 10 9.380 -2.616 3.600 1.00 0.00 H new ATOM 0 HA CYS A 10 10.111 -2.039 6.370 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.184 -0.322 4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.392 0.312 5.664 1.00 0.00 H new ATOM 199 N GLY A 11 7.054 -2.020 5.168 1.00 0.00 N ATOM 200 CA GLY A 11 5.656 -1.964 5.533 1.00 0.00 C ATOM 201 C GLY A 11 5.136 -0.543 5.581 1.00 0.00 C ATOM 202 O GLY A 11 3.961 -0.318 5.869 1.00 0.00 O ATOM 0 H GLY A 11 7.231 -2.227 4.185 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.071 -2.539 4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.517 -2.433 6.507 1.00 0.00 H new ATOM 206 N VAL A 12 6.009 0.421 5.289 1.00 0.00 N ATOM 207 CA VAL A 12 5.637 1.819 5.355 1.00 0.00 C ATOM 208 C VAL A 12 4.672 2.192 4.238 1.00 0.00 C ATOM 209 O VAL A 12 4.823 1.749 3.098 1.00 0.00 O ATOM 210 CB VAL A 12 6.867 2.758 5.341 1.00 0.00 C ATOM 211 CG1 VAL A 12 7.847 2.368 4.262 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.456 4.202 5.152 1.00 0.00 C ATOM 0 H VAL A 12 6.974 0.252 5.006 1.00 0.00 H new ATOM 0 HA VAL A 12 5.131 1.957 6.310 1.00 0.00 H new ATOM 0 HB VAL A 12 7.354 2.654 6.311 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.698 3.048 4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.193 1.349 4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.359 2.425 3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.343 4.835 5.147 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.928 4.309 4.204 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.800 4.503 5.969 1.00 0.00 H new ATOM 222 N LYS A 13 3.697 3.025 4.578 1.00 0.00 N ATOM 223 CA LYS A 13 2.692 3.460 3.628 1.00 0.00 C ATOM 224 C LYS A 13 3.285 4.584 2.829 1.00 0.00 C ATOM 225 O LYS A 13 3.249 5.750 3.227 1.00 0.00 O ATOM 226 CB LYS A 13 1.414 3.938 4.323 1.00 0.00 C ATOM 227 CG LYS A 13 0.747 2.901 5.204 1.00 0.00 C ATOM 228 CD LYS A 13 -0.603 3.400 5.697 1.00 0.00 C ATOM 229 CE LYS A 13 -1.331 2.352 6.521 1.00 0.00 C ATOM 230 NZ LYS A 13 -0.574 1.967 7.738 1.00 0.00 N ATOM 0 H LYS A 13 3.584 3.414 5.514 1.00 0.00 H new ATOM 0 HA LYS A 13 2.412 2.621 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.652 4.812 4.930 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.703 4.261 3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.616 1.974 4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.389 2.673 6.055 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.460 4.298 6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.219 3.682 4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.309 2.736 6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.504 1.467 5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.171 1.369 8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.279 1.439 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.298 2.823 8.261 1.00 0.00 H new ATOM 244 N VAL A 14 3.842 4.220 1.709 1.00 0.00 N ATOM 245 CA VAL A 14 4.643 5.134 0.943 1.00 0.00 C ATOM 246 C VAL A 14 3.870 5.620 -0.283 1.00 0.00 C ATOM 247 O VAL A 14 4.411 6.254 -1.187 1.00 0.00 O ATOM 248 CB VAL A 14 5.988 4.464 0.591 1.00 0.00 C ATOM 249 CG1 VAL A 14 5.837 3.322 -0.373 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.966 5.463 0.062 1.00 0.00 C ATOM 0 H VAL A 14 3.755 3.288 1.303 1.00 0.00 H new ATOM 0 HA VAL A 14 4.870 6.024 1.531 1.00 0.00 H new ATOM 0 HB VAL A 14 6.373 4.049 1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 14 6.816 2.891 -0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.191 2.560 0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.394 3.685 -1.301 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.904 4.962 -0.177 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.562 5.926 -0.838 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.146 6.230 0.815 1.00 0.00 H new ATOM 260 N GLY A 15 2.577 5.313 -0.282 1.00 0.00 N ATOM 261 CA GLY A 15 1.670 5.846 -1.284 1.00 0.00 C ATOM 262 C GLY A 15 1.005 7.100 -0.782 1.00 0.00 C ATOM 263 O GLY A 15 0.513 7.919 -1.557 1.00 0.00 O ATOM 0 H GLY A 15 2.137 4.698 0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.218 6.061 -2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.914 5.101 -1.531 1.00 0.00 H new ATOM 267 N SER A 16 1.000 7.241 0.531 1.00 0.00 N ATOM 268 CA SER A 16 0.461 8.413 1.181 1.00 0.00 C ATOM 269 C SER A 16 1.572 9.410 1.476 1.00 0.00 C ATOM 270 O SER A 16 1.959 9.625 2.629 1.00 0.00 O ATOM 271 CB SER A 16 -0.262 7.994 2.455 1.00 0.00 C ATOM 272 OG SER A 16 0.400 6.902 3.076 1.00 0.00 O ATOM 0 H SER A 16 1.371 6.542 1.175 1.00 0.00 H new ATOM 0 HA SER A 16 -0.254 8.904 0.521 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.309 8.836 3.145 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.290 7.716 2.220 1.00 0.00 H new ATOM 0 HG SER A 16 -0.080 6.650 3.893 1.00 0.00 H new ATOM 278 N LEU A 17 2.086 10.016 0.416 1.00 0.00 N ATOM 279 CA LEU A 17 3.166 10.980 0.538 1.00 0.00 C ATOM 280 C LEU A 17 2.647 12.350 0.180 1.00 0.00 C ATOM 281 O LEU A 17 3.179 13.372 0.609 1.00 0.00 O ATOM 282 CB LEU A 17 4.371 10.610 -0.344 1.00 0.00 C ATOM 283 CG LEU A 17 4.187 10.785 -1.857 1.00 0.00 C ATOM 284 CD1 LEU A 17 5.539 10.812 -2.544 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.331 9.669 -2.443 1.00 0.00 C ATOM 0 H LEU A 17 1.770 9.856 -0.541 1.00 0.00 H new ATOM 0 HA LEU A 17 3.517 10.975 1.570 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.222 11.215 -0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.630 9.569 -0.149 1.00 0.00 H new ATOM 0 HG LEU A 17 3.674 11.731 -2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.399 10.937 -3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.128 11.643 -2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.063 9.876 -2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.219 9.822 -3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.812 8.708 -2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.348 9.678 -1.971 1.00 0.00 H new ATOM 297 N GLU A 18 1.597 12.352 -0.614 1.00 0.00 N ATOM 298 CA GLU A 18 0.871 13.568 -0.903 1.00 0.00 C ATOM 299 C GLU A 18 -0.252 13.695 0.106 1.00 0.00 C ATOM 300 O GLU A 18 -0.680 14.793 0.470 1.00 0.00 O ATOM 301 CB GLU A 18 0.321 13.561 -2.329 1.00 0.00 C ATOM 302 CG GLU A 18 1.383 13.289 -3.381 1.00 0.00 C ATOM 303 CD GLU A 18 0.878 13.520 -4.786 1.00 0.00 C ATOM 304 OE1 GLU A 18 1.457 14.370 -5.495 1.00 0.00 O ATOM 305 OE2 GLU A 18 -0.110 12.872 -5.186 1.00 0.00 O ATOM 0 H GLU A 18 1.227 11.520 -1.072 1.00 0.00 H new ATOM 0 HA GLU A 18 1.543 14.423 -0.828 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.459 12.804 -2.406 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.147 14.524 -2.535 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.244 13.931 -3.198 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.728 12.259 -3.287 1.00 0.00 H new ATOM 312 N SER A 19 -0.710 12.541 0.559 1.00 0.00 N ATOM 313 CA SER A 19 -1.632 12.459 1.669 1.00 0.00 C ATOM 314 C SER A 19 -0.841 12.464 2.971 1.00 0.00 C ATOM 315 O SER A 19 -0.778 11.463 3.686 1.00 0.00 O ATOM 316 CB SER A 19 -2.461 11.189 1.578 1.00 0.00 C ATOM 317 OG SER A 19 -3.004 11.021 0.281 1.00 0.00 O ATOM 0 H SER A 19 -0.451 11.637 0.165 1.00 0.00 H new ATOM 0 HA SER A 19 -2.306 13.315 1.640 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.841 10.329 1.829 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.267 11.225 2.310 1.00 0.00 H new ATOM 0 HG SER A 19 -3.531 10.195 0.251 1.00 0.00 H new ATOM 323 N SER A 20 -0.238 13.594 3.259 1.00 0.00 N ATOM 324 CA SER A 20 0.667 13.720 4.391 1.00 0.00 C ATOM 325 C SER A 20 -0.116 13.861 5.690 1.00 0.00 C ATOM 326 O SER A 20 0.080 13.096 6.634 1.00 0.00 O ATOM 327 CB SER A 20 1.595 14.916 4.181 1.00 0.00 C ATOM 328 OG SER A 20 2.248 14.832 2.922 1.00 0.00 O ATOM 0 H SER A 20 -0.357 14.452 2.721 1.00 0.00 H new ATOM 0 HA SER A 20 1.273 12.817 4.463 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.022 15.841 4.238 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.337 14.951 4.979 1.00 0.00 H new ATOM 0 HG SER A 20 2.242 13.902 2.612 1.00 0.00 H new ATOM 334 N MET A 21 -1.026 14.817 5.723 1.00 0.00 N ATOM 335 CA MET A 21 -1.873 15.017 6.885 1.00 0.00 C ATOM 336 C MET A 21 -3.316 14.782 6.490 1.00 0.00 C ATOM 337 O MET A 21 -4.246 15.034 7.258 1.00 0.00 O ATOM 338 CB MET A 21 -1.698 16.419 7.463 1.00 0.00 C ATOM 339 CG MET A 21 -2.172 17.534 6.546 1.00 0.00 C ATOM 340 SD MET A 21 -2.034 19.157 7.315 1.00 0.00 S ATOM 341 CE MET A 21 -2.664 20.199 6.002 1.00 0.00 C ATOM 0 H MET A 21 -1.198 15.468 4.957 1.00 0.00 H new ATOM 0 HA MET A 21 -1.584 14.307 7.660 1.00 0.00 H new ATOM 0 HB2 MET A 21 -2.243 16.482 8.405 1.00 0.00 H new ATOM 0 HB3 MET A 21 -0.644 16.576 7.693 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.586 17.519 5.627 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.210 17.354 6.266 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.644 21.241 6.323 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.043 20.081 5.114 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.689 19.911 5.769 1.00 0.00 H new ATOM 351 N VAL A 22 -3.481 14.303 5.270 1.00 0.00 N ATOM 352 CA VAL A 22 -4.790 13.979 4.740 1.00 0.00 C ATOM 353 C VAL A 22 -5.362 12.764 5.458 1.00 0.00 C ATOM 354 O VAL A 22 -4.793 11.671 5.401 1.00 0.00 O ATOM 355 CB VAL A 22 -4.729 13.702 3.222 1.00 0.00 C ATOM 356 CG1 VAL A 22 -6.096 13.335 2.678 1.00 0.00 C ATOM 357 CG2 VAL A 22 -4.174 14.902 2.478 1.00 0.00 C ATOM 0 H VAL A 22 -2.713 14.129 4.622 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.438 14.840 4.906 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.060 12.855 3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.023 13.145 1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.459 12.439 3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.790 14.157 2.854 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.140 14.684 1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.815 15.766 2.652 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.168 15.119 2.836 1.00 0.00 H new ATOM 367 N SER A 23 -6.466 12.974 6.157 1.00 0.00 N ATOM 368 CA SER A 23 -7.156 11.898 6.841 1.00 0.00 C ATOM 369 C SER A 23 -7.746 10.927 5.828 1.00 0.00 C ATOM 370 O SER A 23 -8.124 11.328 4.725 1.00 0.00 O ATOM 371 CB SER A 23 -8.253 12.481 7.734 1.00 0.00 C ATOM 372 OG SER A 23 -8.992 13.478 7.044 1.00 0.00 O ATOM 0 H SER A 23 -6.904 13.889 6.264 1.00 0.00 H new ATOM 0 HA SER A 23 -6.448 11.352 7.464 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.924 11.686 8.059 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.807 12.909 8.632 1.00 0.00 H new ATOM 0 HG SER A 23 -9.572 13.053 6.378 1.00 0.00 H new ATOM 378 N THR A 24 -7.810 9.656 6.189 1.00 0.00 N ATOM 379 CA THR A 24 -8.331 8.644 5.291 1.00 0.00 C ATOM 380 C THR A 24 -9.853 8.709 5.210 1.00 0.00 C ATOM 381 O THR A 24 -10.559 7.949 5.872 1.00 0.00 O ATOM 382 CB THR A 24 -7.888 7.232 5.722 1.00 0.00 C ATOM 383 OG1 THR A 24 -8.065 7.069 7.138 1.00 0.00 O ATOM 384 CG2 THR A 24 -6.433 6.985 5.351 1.00 0.00 C ATOM 0 H THR A 24 -7.508 9.303 7.097 1.00 0.00 H new ATOM 0 HA THR A 24 -7.921 8.849 4.302 1.00 0.00 H new ATOM 0 HB THR A 24 -8.507 6.505 5.197 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.997 7.259 7.375 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.143 5.982 5.665 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.312 7.077 4.272 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.801 7.719 5.850 1.00 0.00 H new ATOM 392 N ASP A 25 -10.352 9.642 4.412 1.00 0.00 N ATOM 393 CA ASP A 25 -11.785 9.772 4.194 1.00 0.00 C ATOM 394 C ASP A 25 -12.171 8.962 2.982 1.00 0.00 C ATOM 395 O ASP A 25 -13.262 8.393 2.909 1.00 0.00 O ATOM 396 CB ASP A 25 -12.179 11.236 3.986 1.00 0.00 C ATOM 397 CG ASP A 25 -12.062 12.057 5.251 1.00 0.00 C ATOM 398 OD1 ASP A 25 -11.000 12.673 5.475 1.00 0.00 O ATOM 399 OD2 ASP A 25 -13.037 12.098 6.026 1.00 0.00 O ATOM 0 H ASP A 25 -9.785 10.321 3.904 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.311 9.404 5.075 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.545 11.673 3.214 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -13.205 11.284 3.620 1.00 0.00 H new ATOM 404 N SER A 26 -11.244 8.907 2.042 1.00 0.00 N ATOM 405 CA SER A 26 -11.410 8.146 0.824 1.00 0.00 C ATOM 406 C SER A 26 -11.182 6.661 1.104 1.00 0.00 C ATOM 407 O SER A 26 -10.142 6.098 0.765 1.00 0.00 O ATOM 408 CB SER A 26 -10.428 8.665 -0.231 1.00 0.00 C ATOM 409 OG SER A 26 -10.643 8.067 -1.500 1.00 0.00 O ATOM 0 H SER A 26 -10.350 9.394 2.106 1.00 0.00 H new ATOM 0 HA SER A 26 -12.425 8.266 0.446 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.529 9.747 -0.319 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.407 8.466 0.095 1.00 0.00 H new ATOM 0 HG SER A 26 -9.998 8.426 -2.144 1.00 0.00 H new ATOM 415 N LEU A 27 -12.155 6.047 1.760 1.00 0.00 N ATOM 416 CA LEU A 27 -12.130 4.619 2.036 1.00 0.00 C ATOM 417 C LEU A 27 -13.452 4.002 1.604 1.00 0.00 C ATOM 418 O LEU A 27 -14.418 4.720 1.344 1.00 0.00 O ATOM 419 CB LEU A 27 -11.894 4.360 3.529 1.00 0.00 C ATOM 420 CG LEU A 27 -10.550 4.842 4.087 1.00 0.00 C ATOM 421 CD1 LEU A 27 -10.474 4.579 5.582 1.00 0.00 C ATOM 422 CD2 LEU A 27 -9.390 4.160 3.375 1.00 0.00 C ATOM 0 H LEU A 27 -12.983 6.524 2.116 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.312 4.164 1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.693 4.842 4.092 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.977 3.288 3.710 1.00 0.00 H new ATOM 0 HG LEU A 27 -10.476 5.915 3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.514 4.926 5.964 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.280 5.112 6.087 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.573 3.510 5.769 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.448 4.519 3.789 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.461 3.081 3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.430 4.391 2.310 1.00 0.00 H new ATOM 434 N GLY A 28 -13.504 2.677 1.546 1.00 0.00 N ATOM 435 CA GLY A 28 -14.700 1.998 1.078 1.00 0.00 C ATOM 436 C GLY A 28 -15.768 1.889 2.147 1.00 0.00 C ATOM 437 O GLY A 28 -16.287 0.803 2.409 1.00 0.00 O ATOM 0 H GLY A 28 -12.739 2.059 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.105 2.534 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.434 0.999 0.733 1.00 0.00 H new ATOM 441 N PHE A 29 -16.096 3.016 2.760 1.00 0.00 N ATOM 442 CA PHE A 29 -17.100 3.068 3.803 1.00 0.00 C ATOM 443 C PHE A 29 -18.105 4.159 3.465 1.00 0.00 C ATOM 444 O PHE A 29 -18.128 4.650 2.333 1.00 0.00 O ATOM 445 CB PHE A 29 -16.439 3.323 5.164 1.00 0.00 C ATOM 446 CG PHE A 29 -15.400 2.297 5.503 1.00 0.00 C ATOM 447 CD1 PHE A 29 -15.738 0.959 5.610 1.00 0.00 C ATOM 448 CD2 PHE A 29 -14.084 2.669 5.695 1.00 0.00 C ATOM 449 CE1 PHE A 29 -14.777 0.011 5.901 1.00 0.00 C ATOM 450 CE2 PHE A 29 -13.120 1.729 5.993 1.00 0.00 C ATOM 451 CZ PHE A 29 -13.466 0.397 6.093 1.00 0.00 C ATOM 0 H PHE A 29 -15.672 3.919 2.546 1.00 0.00 H new ATOM 0 HA PHE A 29 -17.622 2.113 3.865 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -15.980 4.312 5.161 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -17.205 3.329 5.940 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -16.764 0.653 5.464 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -13.806 3.709 5.611 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -15.051 -1.031 5.978 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -12.096 2.035 6.148 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.712 -0.342 6.321 1.00 0.00 H new ATOM 461 N GLN A 30 -18.911 4.563 4.424 1.00 0.00 N ATOM 462 CA GLN A 30 -19.946 5.548 4.144 1.00 0.00 C ATOM 463 C GLN A 30 -19.561 6.900 4.729 1.00 0.00 C ATOM 464 O GLN A 30 -19.559 7.918 4.033 1.00 0.00 O ATOM 465 CB GLN A 30 -21.310 5.077 4.675 1.00 0.00 C ATOM 466 CG GLN A 30 -21.327 4.740 6.162 1.00 0.00 C ATOM 467 CD GLN A 30 -22.712 4.408 6.697 1.00 0.00 C ATOM 468 OE1 GLN A 30 -23.557 3.807 5.871 1.00 0.00 O flip ATOM 469 NE2 GLN A 30 -23.017 4.685 7.855 1.00 0.00 N flip ATOM 0 H GLN A 30 -18.876 4.235 5.389 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.036 5.659 3.063 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.049 5.855 4.483 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -21.621 4.197 4.112 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -20.665 3.893 6.341 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -20.923 5.584 6.722 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -22.342 5.148 8.463 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -23.945 4.452 8.208 1.00 0.00 H new ATOM 478 N HIS A 31 -19.187 6.878 5.993 1.00 0.00 N ATOM 479 CA HIS A 31 -18.827 8.068 6.743 1.00 0.00 C ATOM 480 C HIS A 31 -18.400 7.600 8.117 1.00 0.00 C ATOM 481 O HIS A 31 -19.047 7.893 9.121 1.00 0.00 O ATOM 482 CB HIS A 31 -20.016 9.041 6.840 1.00 0.00 C ATOM 483 CG HIS A 31 -19.707 10.326 7.551 1.00 0.00 C ATOM 484 ND1 HIS A 31 -20.229 10.643 8.787 1.00 0.00 N ATOM 485 CD2 HIS A 31 -18.936 11.378 7.191 1.00 0.00 C ATOM 486 CE1 HIS A 31 -19.794 11.831 9.155 1.00 0.00 C ATOM 487 NE2 HIS A 31 -19.010 12.299 8.206 1.00 0.00 N ATOM 0 H HIS A 31 -19.123 6.018 6.538 1.00 0.00 H new ATOM 0 HA HIS A 31 -18.022 8.610 6.247 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -20.365 9.271 5.833 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -20.837 8.543 7.356 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -18.369 11.475 6.277 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -20.039 12.335 10.078 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -18.534 13.201 8.223 1.00 0.00 H new ATOM 496 N LEU A 32 -17.327 6.829 8.135 1.00 0.00 N ATOM 497 CA LEU A 32 -16.935 6.099 9.322 1.00 0.00 C ATOM 498 C LEU A 32 -16.658 7.000 10.518 1.00 0.00 C ATOM 499 O LEU A 32 -16.302 8.172 10.386 1.00 0.00 O ATOM 500 CB LEU A 32 -15.745 5.164 9.041 1.00 0.00 C ATOM 501 CG LEU A 32 -14.629 5.677 8.114 1.00 0.00 C ATOM 502 CD1 LEU A 32 -14.112 7.038 8.537 1.00 0.00 C ATOM 503 CD2 LEU A 32 -13.481 4.685 8.100 1.00 0.00 C ATOM 0 H LEU A 32 -16.710 6.694 7.334 1.00 0.00 H new ATOM 0 HA LEU A 32 -17.794 5.486 9.595 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -15.292 4.903 9.997 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -16.138 4.242 8.613 1.00 0.00 H new ATOM 0 HG LEU A 32 -15.055 5.779 7.116 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.326 7.357 7.853 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -14.928 7.760 8.515 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.710 6.976 9.548 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.692 5.051 7.443 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.088 4.570 9.110 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.838 3.721 7.737 1.00 0.00 H new ATOM 515 N THR A 33 -16.849 6.423 11.683 1.00 0.00 N ATOM 516 CA THR A 33 -16.667 7.110 12.945 1.00 0.00 C ATOM 517 C THR A 33 -15.918 6.183 13.889 1.00 0.00 C ATOM 518 O THR A 33 -15.525 5.102 13.473 1.00 0.00 O ATOM 519 CB THR A 33 -18.029 7.531 13.549 1.00 0.00 C ATOM 520 OG1 THR A 33 -17.841 8.276 14.758 1.00 0.00 O ATOM 521 CG2 THR A 33 -18.901 6.313 13.830 1.00 0.00 C ATOM 0 H THR A 33 -17.139 5.450 11.784 1.00 0.00 H new ATOM 0 HA THR A 33 -16.091 8.022 12.788 1.00 0.00 H new ATOM 0 HB THR A 33 -18.532 8.163 12.817 1.00 0.00 H new ATOM 0 HG1 THR A 33 -17.089 8.895 14.647 1.00 0.00 H new ATOM 0 HG21 THR A 33 -19.852 6.636 14.254 1.00 0.00 H new ATOM 0 HG22 THR A 33 -19.083 5.773 12.901 1.00 0.00 H new ATOM 0 HG23 THR A 33 -18.393 5.657 14.537 1.00 0.00 H new ATOM 529 N ASN A 34 -15.738 6.581 15.143 1.00 0.00 N ATOM 530 CA ASN A 34 -14.971 5.785 16.110 1.00 0.00 C ATOM 531 C ASN A 34 -15.435 4.324 16.133 1.00 0.00 C ATOM 532 O ASN A 34 -14.628 3.410 16.289 1.00 0.00 O ATOM 533 CB ASN A 34 -15.067 6.405 17.511 1.00 0.00 C ATOM 534 CG ASN A 34 -16.498 6.605 17.974 1.00 0.00 C ATOM 535 OD1 ASN A 34 -17.118 7.624 17.678 1.00 0.00 O ATOM 536 ND2 ASN A 34 -17.027 5.646 18.713 1.00 0.00 N ATOM 0 H ASN A 34 -16.112 7.452 15.520 1.00 0.00 H new ATOM 0 HA ASN A 34 -13.928 5.793 15.794 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -14.547 5.764 18.223 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -14.553 7.366 17.513 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -17.982 5.737 19.059 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -16.480 4.815 18.937 1.00 0.00 H new ATOM 543 N GLU A 35 -16.730 4.117 15.943 1.00 0.00 N ATOM 544 CA GLU A 35 -17.293 2.775 15.875 1.00 0.00 C ATOM 545 C GLU A 35 -16.925 2.088 14.569 1.00 0.00 C ATOM 546 O GLU A 35 -16.346 1.005 14.562 1.00 0.00 O ATOM 547 CB GLU A 35 -18.802 2.849 15.982 1.00 0.00 C ATOM 548 CG GLU A 35 -19.275 3.448 17.280 1.00 0.00 C ATOM 549 CD GLU A 35 -18.976 2.566 18.471 1.00 0.00 C ATOM 550 OE1 GLU A 35 -19.808 1.695 18.791 1.00 0.00 O ATOM 551 OE2 GLU A 35 -17.913 2.745 19.102 1.00 0.00 O ATOM 0 H GLU A 35 -17.414 4.865 15.833 1.00 0.00 H new ATOM 0 HA GLU A 35 -16.882 2.197 16.703 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -19.190 3.441 15.153 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -19.217 1.846 15.879 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -18.799 4.418 17.423 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.349 3.625 17.224 1.00 0.00 H new ATOM 558 N GLU A 36 -17.255 2.739 13.460 1.00 0.00 N ATOM 559 CA GLU A 36 -17.057 2.151 12.139 1.00 0.00 C ATOM 560 C GLU A 36 -15.566 1.959 11.844 1.00 0.00 C ATOM 561 O GLU A 36 -15.184 1.039 11.132 1.00 0.00 O ATOM 562 CB GLU A 36 -17.723 3.024 11.068 1.00 0.00 C ATOM 563 CG GLU A 36 -17.956 2.316 9.739 1.00 0.00 C ATOM 564 CD GLU A 36 -18.888 3.091 8.821 1.00 0.00 C ATOM 565 OE1 GLU A 36 -18.400 3.773 7.895 1.00 0.00 O ATOM 566 OE2 GLU A 36 -20.120 3.014 9.028 1.00 0.00 O ATOM 0 H GLU A 36 -17.661 3.675 13.448 1.00 0.00 H new ATOM 0 HA GLU A 36 -17.526 1.167 12.122 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -18.680 3.380 11.449 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.102 3.903 10.894 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.999 2.167 9.238 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -18.375 1.327 9.926 1.00 0.00 H new ATOM 573 N ARG A 37 -14.728 2.815 12.417 1.00 0.00 N ATOM 574 CA ARG A 37 -13.282 2.694 12.259 1.00 0.00 C ATOM 575 C ARG A 37 -12.759 1.504 13.050 1.00 0.00 C ATOM 576 O ARG A 37 -11.789 0.862 12.659 1.00 0.00 O ATOM 577 CB ARG A 37 -12.566 3.957 12.741 1.00 0.00 C ATOM 578 CG ARG A 37 -12.935 5.221 11.985 1.00 0.00 C ATOM 579 CD ARG A 37 -12.092 6.404 12.437 1.00 0.00 C ATOM 580 NE ARG A 37 -11.998 6.492 13.898 1.00 0.00 N ATOM 581 CZ ARG A 37 -12.203 7.603 14.602 1.00 0.00 C ATOM 582 NH1 ARG A 37 -12.597 8.718 14.002 1.00 0.00 N ATOM 583 NH2 ARG A 37 -12.031 7.589 15.918 1.00 0.00 N ATOM 0 H ARG A 37 -15.024 3.601 12.996 1.00 0.00 H new ATOM 0 HA ARG A 37 -13.081 2.552 11.197 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.788 4.104 13.798 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.490 3.802 12.660 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.796 5.061 10.916 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.991 5.444 12.140 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.091 6.317 12.015 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.523 7.326 12.046 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.759 5.643 14.410 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.745 8.729 12.993 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.752 9.565 14.550 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.743 6.729 16.386 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.187 8.438 16.462 1.00 0.00 H new ATOM 597 N ASN A 38 -13.396 1.231 14.177 1.00 0.00 N ATOM 598 CA ASN A 38 -12.991 0.125 15.031 1.00 0.00 C ATOM 599 C ASN A 38 -13.494 -1.197 14.465 1.00 0.00 C ATOM 600 O ASN A 38 -12.742 -2.164 14.346 1.00 0.00 O ATOM 601 CB ASN A 38 -13.522 0.335 16.452 1.00 0.00 C ATOM 602 CG ASN A 38 -13.048 -0.729 17.425 1.00 0.00 C ATOM 603 OD1 ASN A 38 -11.964 -0.620 17.998 1.00 0.00 O ATOM 604 ND2 ASN A 38 -13.865 -1.746 17.641 1.00 0.00 N ATOM 0 H ASN A 38 -14.197 1.760 14.523 1.00 0.00 H new ATOM 0 HA ASN A 38 -11.902 0.091 15.066 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -13.206 1.315 16.811 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -14.612 0.340 16.430 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -13.605 -2.477 18.303 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -14.755 -1.799 17.146 1.00 0.00 H new ATOM 611 N ASP A 39 -14.769 -1.221 14.102 1.00 0.00 N ATOM 612 CA ASP A 39 -15.404 -2.425 13.579 1.00 0.00 C ATOM 613 C ASP A 39 -14.953 -2.725 12.154 1.00 0.00 C ATOM 614 O ASP A 39 -14.433 -3.806 11.871 1.00 0.00 O ATOM 615 CB ASP A 39 -16.927 -2.278 13.613 1.00 0.00 C ATOM 616 CG ASP A 39 -17.640 -3.458 12.986 1.00 0.00 C ATOM 617 OD1 ASP A 39 -17.776 -4.501 13.656 1.00 0.00 O ATOM 618 OD2 ASP A 39 -18.077 -3.345 11.823 1.00 0.00 O ATOM 0 H ASP A 39 -15.389 -0.413 14.161 1.00 0.00 H new ATOM 0 HA ASP A 39 -15.101 -3.257 14.215 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -17.255 -2.168 14.647 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -17.212 -1.366 13.089 1.00 0.00 H new ATOM 623 N MET A 40 -15.148 -1.763 11.261 1.00 0.00 N ATOM 624 CA MET A 40 -14.855 -1.965 9.845 1.00 0.00 C ATOM 625 C MET A 40 -13.372 -1.765 9.555 1.00 0.00 C ATOM 626 O MET A 40 -12.896 -2.110 8.476 1.00 0.00 O ATOM 627 CB MET A 40 -15.687 -1.018 8.979 1.00 0.00 C ATOM 628 CG MET A 40 -17.189 -1.236 9.080 1.00 0.00 C ATOM 629 SD MET A 40 -17.714 -2.819 8.393 1.00 0.00 S ATOM 630 CE MET A 40 -19.484 -2.730 8.655 1.00 0.00 C ATOM 0 H MET A 40 -15.507 -0.836 11.490 1.00 0.00 H new ATOM 0 HA MET A 40 -15.119 -2.993 9.598 1.00 0.00 H new ATOM 0 HB2 MET A 40 -15.461 0.010 9.264 1.00 0.00 H new ATOM 0 HB3 MET A 40 -15.384 -1.135 7.939 1.00 0.00 H new ATOM 0 HG2 MET A 40 -17.490 -1.182 10.126 1.00 0.00 H new ATOM 0 HG3 MET A 40 -17.704 -0.430 8.558 1.00 0.00 H new ATOM 0 HE1 MET A 40 -19.953 -3.640 8.281 1.00 0.00 H new ATOM 0 HE2 MET A 40 -19.689 -2.627 9.721 1.00 0.00 H new ATOM 0 HE3 MET A 40 -19.888 -1.868 8.123 1.00 0.00 H new ATOM 640 N ILE A 41 -12.661 -1.213 10.543 1.00 0.00 N ATOM 641 CA ILE A 41 -11.219 -0.959 10.450 1.00 0.00 C ATOM 642 C ILE A 41 -10.923 0.229 9.532 1.00 0.00 C ATOM 643 O ILE A 41 -11.485 0.347 8.449 1.00 0.00 O ATOM 644 CB ILE A 41 -10.437 -2.207 9.971 1.00 0.00 C ATOM 645 CG1 ILE A 41 -10.723 -3.401 10.888 1.00 0.00 C ATOM 646 CG2 ILE A 41 -8.940 -1.918 9.932 1.00 0.00 C ATOM 647 CD1 ILE A 41 -10.071 -4.689 10.432 1.00 0.00 C ATOM 0 H ILE A 41 -13.070 -0.929 11.433 1.00 0.00 H new ATOM 0 HA ILE A 41 -10.880 -0.718 11.457 1.00 0.00 H new ATOM 0 HB ILE A 41 -10.769 -2.454 8.962 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -10.377 -3.166 11.895 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -11.801 -3.551 10.948 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -8.407 -2.806 9.593 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -8.746 -1.094 9.245 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -8.596 -1.647 10.930 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -10.318 -5.489 11.130 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -10.435 -4.949 9.438 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -8.989 -4.558 10.399 1.00 0.00 H new ATOM 659 N SER A 42 -10.041 1.116 9.975 1.00 0.00 N ATOM 660 CA SER A 42 -9.657 2.282 9.183 1.00 0.00 C ATOM 661 C SER A 42 -8.640 1.900 8.105 1.00 0.00 C ATOM 662 O SER A 42 -7.614 2.563 7.935 1.00 0.00 O ATOM 663 CB SER A 42 -9.071 3.357 10.099 1.00 0.00 C ATOM 664 OG SER A 42 -9.963 3.664 11.154 1.00 0.00 O ATOM 0 H SER A 42 -9.576 1.052 10.881 1.00 0.00 H new ATOM 0 HA SER A 42 -10.546 2.673 8.688 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.122 3.013 10.509 1.00 0.00 H new ATOM 0 HB3 SER A 42 -8.861 4.257 9.522 1.00 0.00 H new ATOM 0 HG SER A 42 -9.566 4.352 11.728 1.00 0.00 H new ATOM 670 N TYR A 43 -8.940 0.835 7.374 1.00 0.00 N ATOM 671 CA TYR A 43 -8.034 0.301 6.372 1.00 0.00 C ATOM 672 C TYR A 43 -8.820 -0.534 5.367 1.00 0.00 C ATOM 673 O TYR A 43 -9.904 -1.023 5.677 1.00 0.00 O ATOM 674 CB TYR A 43 -6.957 -0.553 7.055 1.00 0.00 C ATOM 675 CG TYR A 43 -5.866 -1.042 6.127 1.00 0.00 C ATOM 676 CD1 TYR A 43 -5.865 -2.346 5.649 1.00 0.00 C ATOM 677 CD2 TYR A 43 -4.836 -0.199 5.733 1.00 0.00 C ATOM 678 CE1 TYR A 43 -4.869 -2.796 4.804 1.00 0.00 C ATOM 679 CE2 TYR A 43 -3.838 -0.641 4.888 1.00 0.00 C ATOM 680 CZ TYR A 43 -3.858 -1.940 4.428 1.00 0.00 C ATOM 681 OH TYR A 43 -2.863 -2.383 3.585 1.00 0.00 O ATOM 0 H TYR A 43 -9.816 0.320 7.460 1.00 0.00 H new ATOM 0 HA TYR A 43 -7.547 1.120 5.843 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -6.502 0.030 7.856 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -7.435 -1.415 7.520 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -6.656 -3.020 5.943 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -4.815 0.819 6.093 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -4.883 -3.813 4.441 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.045 0.028 4.589 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.331 -1.620 3.278 1.00 0.00 H new ATOM 691 N LYS A 44 -8.279 -0.676 4.163 1.00 0.00 N ATOM 692 CA LYS A 44 -8.918 -1.476 3.126 1.00 0.00 C ATOM 693 C LYS A 44 -8.856 -2.958 3.486 1.00 0.00 C ATOM 694 O LYS A 44 -7.807 -3.594 3.366 1.00 0.00 O ATOM 695 CB LYS A 44 -8.247 -1.231 1.774 1.00 0.00 C ATOM 696 CG LYS A 44 -8.412 0.190 1.246 1.00 0.00 C ATOM 697 CD LYS A 44 -9.878 0.582 1.139 1.00 0.00 C ATOM 698 CE LYS A 44 -10.059 1.917 0.427 1.00 0.00 C ATOM 699 NZ LYS A 44 -9.907 1.802 -1.050 1.00 0.00 N ATOM 0 H LYS A 44 -7.398 -0.247 3.881 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.964 -1.178 3.054 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.184 -1.453 1.863 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.659 -1.928 1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.896 0.886 1.907 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.941 0.272 0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.423 -0.193 0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.312 0.641 2.137 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.047 2.317 0.657 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.329 2.631 0.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.187 2.697 -1.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.915 1.595 -1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.513 1.034 -1.403 1.00 0.00 H new ATOM 713 N GLU A 45 -9.987 -3.497 3.915 1.00 0.00 N ATOM 714 CA GLU A 45 -10.056 -4.863 4.419 1.00 0.00 C ATOM 715 C GLU A 45 -9.865 -5.879 3.294 1.00 0.00 C ATOM 716 O GLU A 45 -9.375 -6.985 3.518 1.00 0.00 O ATOM 717 CB GLU A 45 -11.399 -5.095 5.113 1.00 0.00 C ATOM 718 CG GLU A 45 -11.463 -6.365 5.928 1.00 0.00 C ATOM 719 CD GLU A 45 -12.849 -6.639 6.476 1.00 0.00 C ATOM 720 OE1 GLU A 45 -13.341 -5.838 7.300 1.00 0.00 O ATOM 721 OE2 GLU A 45 -13.449 -7.663 6.090 1.00 0.00 O ATOM 0 H GLU A 45 -10.880 -3.004 3.924 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.248 -5.001 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.610 -4.247 5.765 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.186 -5.120 4.359 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.149 -7.205 5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.757 -6.297 6.755 1.00 0.00 H new ATOM 728 N ASN A 46 -10.239 -5.495 2.081 1.00 0.00 N ATOM 729 CA ASN A 46 -10.111 -6.381 0.926 1.00 0.00 C ATOM 730 C ASN A 46 -8.731 -6.244 0.302 1.00 0.00 C ATOM 731 O ASN A 46 -8.445 -6.822 -0.746 1.00 0.00 O ATOM 732 CB ASN A 46 -11.173 -6.067 -0.131 1.00 0.00 C ATOM 733 CG ASN A 46 -12.590 -6.247 0.372 1.00 0.00 C ATOM 734 OD1 ASN A 46 -12.855 -7.068 1.250 1.00 0.00 O ATOM 735 ND2 ASN A 46 -13.513 -5.487 -0.194 1.00 0.00 N ATOM 0 H ASN A 46 -10.633 -4.578 1.869 1.00 0.00 H new ATOM 0 HA ASN A 46 -10.254 -7.403 1.278 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -11.044 -5.040 -0.472 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.017 -6.712 -0.996 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -14.488 -5.569 0.094 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -13.250 -4.819 -0.918 1.00 0.00 H new ATOM 742 N GLY A 47 -7.886 -5.451 0.944 1.00 0.00 N ATOM 743 CA GLY A 47 -6.555 -5.201 0.433 1.00 0.00 C ATOM 744 C GLY A 47 -6.547 -4.090 -0.596 1.00 0.00 C ATOM 745 O GLY A 47 -5.600 -3.303 -0.657 1.00 0.00 O ATOM 0 H GLY A 47 -8.102 -4.972 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.893 -4.937 1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.160 -6.113 -0.014 1.00 0.00 H new ATOM 749 N ASP A 48 -7.618 -4.021 -1.391 1.00 0.00 N ATOM 750 CA ASP A 48 -7.796 -2.973 -2.392 1.00 0.00 C ATOM 751 C ASP A 48 -6.571 -2.896 -3.312 1.00 0.00 C ATOM 752 O ASP A 48 -5.879 -3.898 -3.504 1.00 0.00 O ATOM 753 CB ASP A 48 -8.054 -1.654 -1.664 1.00 0.00 C ATOM 754 CG ASP A 48 -8.555 -0.540 -2.556 1.00 0.00 C ATOM 755 OD1 ASP A 48 -9.666 -0.660 -3.102 1.00 0.00 O ATOM 756 OD2 ASP A 48 -7.850 0.478 -2.683 1.00 0.00 O ATOM 0 H ASP A 48 -8.385 -4.692 -1.356 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.651 -3.195 -3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.783 -1.826 -0.872 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -7.131 -1.331 -1.183 1.00 0.00 H new ATOM 761 N VAL A 49 -6.298 -1.732 -3.886 1.00 0.00 N ATOM 762 CA VAL A 49 -5.107 -1.557 -4.694 1.00 0.00 C ATOM 763 C VAL A 49 -3.893 -1.385 -3.797 1.00 0.00 C ATOM 764 O VAL A 49 -3.736 -0.363 -3.133 1.00 0.00 O ATOM 765 CB VAL A 49 -5.220 -0.363 -5.677 1.00 0.00 C ATOM 766 CG1 VAL A 49 -6.029 -0.771 -6.892 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.857 0.861 -5.019 1.00 0.00 C ATOM 0 H VAL A 49 -6.884 -0.901 -3.806 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.995 -2.456 -5.300 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.209 -0.088 -5.979 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.105 0.072 -7.579 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.537 -1.604 -7.394 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.028 -1.075 -6.579 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.917 1.674 -5.743 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.860 0.608 -4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.250 1.175 -4.170 1.00 0.00 H new ATOM 777 N HIS A 50 -3.051 -2.402 -3.762 1.00 0.00 N ATOM 778 CA HIS A 50 -1.886 -2.399 -2.897 1.00 0.00 C ATOM 779 C HIS A 50 -0.670 -2.928 -3.643 1.00 0.00 C ATOM 780 O HIS A 50 -0.688 -4.031 -4.193 1.00 0.00 O ATOM 781 CB HIS A 50 -2.149 -3.220 -1.622 1.00 0.00 C ATOM 782 CG HIS A 50 -2.508 -4.659 -1.858 1.00 0.00 C ATOM 783 ND1 HIS A 50 -3.788 -5.077 -2.151 1.00 0.00 N ATOM 784 CD2 HIS A 50 -1.749 -5.780 -1.826 1.00 0.00 C ATOM 785 CE1 HIS A 50 -3.802 -6.389 -2.283 1.00 0.00 C ATOM 786 NE2 HIS A 50 -2.579 -6.840 -2.092 1.00 0.00 N ATOM 0 H HIS A 50 -3.154 -3.245 -4.326 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.683 -1.371 -2.597 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.260 -3.181 -0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.956 -2.747 -1.063 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -4.599 -4.466 -2.250 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.688 -5.830 -1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.669 -6.992 -2.509 1.00 0.00 H new ATOM 795 N VAL A 51 0.373 -2.123 -3.673 1.00 0.00 N ATOM 796 CA VAL A 51 1.607 -2.487 -4.351 1.00 0.00 C ATOM 797 C VAL A 51 2.801 -2.304 -3.422 1.00 0.00 C ATOM 798 O VAL A 51 2.900 -1.303 -2.704 1.00 0.00 O ATOM 799 CB VAL A 51 1.820 -1.647 -5.632 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.829 -2.023 -6.714 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.697 -0.183 -5.327 1.00 0.00 C ATOM 0 H VAL A 51 0.393 -1.203 -3.232 1.00 0.00 H new ATOM 0 HA VAL A 51 1.523 -3.536 -4.635 1.00 0.00 H new ATOM 0 HB VAL A 51 2.825 -1.859 -5.997 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.008 -1.413 -7.599 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.950 -3.076 -6.968 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.185 -1.851 -6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.850 0.393 -6.240 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.703 0.024 -4.930 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.449 0.099 -4.590 1.00 0.00 H new ATOM 811 N LEU A 52 3.695 -3.278 -3.429 1.00 0.00 N ATOM 812 CA LEU A 52 4.900 -3.216 -2.621 1.00 0.00 C ATOM 813 C LEU A 52 6.015 -2.550 -3.414 1.00 0.00 C ATOM 814 O LEU A 52 6.456 -3.071 -4.438 1.00 0.00 O ATOM 815 CB LEU A 52 5.317 -4.620 -2.182 1.00 0.00 C ATOM 816 CG LEU A 52 4.261 -5.383 -1.376 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.731 -6.797 -1.083 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.951 -4.653 -0.080 1.00 0.00 C ATOM 0 H LEU A 52 3.608 -4.126 -3.989 1.00 0.00 H new ATOM 0 HA LEU A 52 4.701 -2.624 -1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.568 -5.203 -3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.225 -4.543 -1.584 1.00 0.00 H new ATOM 0 HG LEU A 52 3.350 -5.437 -1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.967 -7.323 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.907 -7.323 -2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.656 -6.761 -0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.199 -5.209 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.859 -4.569 0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.572 -3.656 -0.306 1.00 0.00 H new ATOM 830 N THR A 53 6.456 -1.397 -2.945 1.00 0.00 N ATOM 831 CA THR A 53 7.417 -0.595 -3.681 1.00 0.00 C ATOM 832 C THR A 53 8.611 -0.230 -2.792 1.00 0.00 C ATOM 833 O THR A 53 8.747 -0.745 -1.683 1.00 0.00 O ATOM 834 CB THR A 53 6.740 0.683 -4.225 1.00 0.00 C ATOM 835 OG1 THR A 53 7.591 1.349 -5.165 1.00 0.00 O ATOM 836 CG2 THR A 53 6.385 1.632 -3.094 1.00 0.00 C ATOM 0 H THR A 53 6.163 -0.994 -2.055 1.00 0.00 H new ATOM 0 HA THR A 53 7.785 -1.182 -4.522 1.00 0.00 H new ATOM 0 HB THR A 53 5.823 0.381 -4.731 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.143 2.154 -5.498 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.910 2.524 -3.503 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.699 1.138 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.291 1.917 -2.560 1.00 0.00 H new ATOM 844 N ILE A 54 9.469 0.648 -3.293 1.00 0.00 N ATOM 845 CA ILE A 54 10.665 1.071 -2.580 1.00 0.00 C ATOM 846 C ILE A 54 10.465 2.448 -1.951 1.00 0.00 C ATOM 847 O ILE A 54 10.170 3.425 -2.643 1.00 0.00 O ATOM 848 CB ILE A 54 11.886 1.090 -3.534 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.522 -0.289 -3.614 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.924 2.121 -3.119 1.00 0.00 C ATOM 851 CD1 ILE A 54 12.731 -0.767 -5.031 1.00 0.00 C ATOM 0 H ILE A 54 9.355 1.087 -4.206 1.00 0.00 H new ATOM 0 HA ILE A 54 10.855 0.354 -1.782 1.00 0.00 H new ATOM 0 HB ILE A 54 11.517 1.374 -4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.482 -0.269 -3.099 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.891 -1.004 -3.086 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.760 2.097 -3.818 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.474 3.114 -3.126 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.283 1.893 -2.115 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.188 -1.756 -5.018 1.00 0.00 H new ATOM 0 HD12 ILE A 54 11.770 -0.818 -5.543 1.00 0.00 H new ATOM 0 HD13 ILE A 54 13.386 -0.072 -5.557 1.00 0.00 H new ATOM 863 N CYS A 55 10.603 2.515 -0.632 1.00 0.00 N ATOM 864 CA CYS A 55 10.547 3.789 0.069 1.00 0.00 C ATOM 865 C CYS A 55 11.828 4.569 -0.177 1.00 0.00 C ATOM 866 O CYS A 55 12.815 3.998 -0.643 1.00 0.00 O ATOM 867 CB CYS A 55 10.334 3.595 1.579 1.00 0.00 C ATOM 868 SG CYS A 55 11.783 2.978 2.479 1.00 0.00 S ATOM 0 H CYS A 55 10.754 1.705 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 55 9.696 4.349 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 55 10.032 4.548 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.508 2.900 1.729 1.00 0.00 H new ATOM 873 N GLU A 56 11.820 5.852 0.130 1.00 0.00 N ATOM 874 CA GLU A 56 13.000 6.693 -0.064 1.00 0.00 C ATOM 875 C GLU A 56 14.232 6.088 0.619 1.00 0.00 C ATOM 876 O GLU A 56 15.326 6.078 0.050 1.00 0.00 O ATOM 877 CB GLU A 56 12.731 8.092 0.478 1.00 0.00 C ATOM 878 CG GLU A 56 11.553 8.780 -0.184 1.00 0.00 C ATOM 879 CD GLU A 56 11.733 8.934 -1.677 1.00 0.00 C ATOM 880 OE1 GLU A 56 11.101 8.174 -2.439 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.501 9.823 -2.096 1.00 0.00 O ATOM 0 H GLU A 56 11.012 6.341 0.515 1.00 0.00 H new ATOM 0 HA GLU A 56 13.206 6.753 -1.133 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.549 8.029 1.551 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.623 8.704 0.342 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.646 8.208 0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.412 9.763 0.265 1.00 0.00 H new ATOM 888 N ASP A 57 14.038 5.563 1.826 1.00 0.00 N ATOM 889 CA ASP A 57 15.118 4.917 2.571 1.00 0.00 C ATOM 890 C ASP A 57 15.728 3.770 1.769 1.00 0.00 C ATOM 891 O ASP A 57 16.946 3.682 1.619 1.00 0.00 O ATOM 892 CB ASP A 57 14.604 4.390 3.911 1.00 0.00 C ATOM 893 CG ASP A 57 15.634 3.542 4.629 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.543 4.113 5.266 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.538 2.299 4.564 1.00 0.00 O ATOM 0 H ASP A 57 13.141 5.572 2.311 1.00 0.00 H new ATOM 0 HA ASP A 57 15.890 5.665 2.752 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.323 5.230 4.545 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.703 3.800 3.745 1.00 0.00 H new ATOM 900 N CYS A 58 14.874 2.906 1.239 1.00 0.00 N ATOM 901 CA CYS A 58 15.332 1.772 0.449 1.00 0.00 C ATOM 902 C CYS A 58 15.945 2.229 -0.864 1.00 0.00 C ATOM 903 O CYS A 58 16.912 1.643 -1.333 1.00 0.00 O ATOM 904 CB CYS A 58 14.193 0.790 0.197 1.00 0.00 C ATOM 905 SG CYS A 58 13.715 -0.124 1.671 1.00 0.00 S ATOM 0 H CYS A 58 13.861 2.968 1.342 1.00 0.00 H new ATOM 0 HA CYS A 58 16.106 1.260 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.328 1.334 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.492 0.086 -0.579 1.00 0.00 H new ATOM 910 N GLN A 59 15.379 3.278 -1.446 1.00 0.00 N ATOM 911 CA GLN A 59 15.945 3.901 -2.640 1.00 0.00 C ATOM 912 C GLN A 59 17.410 4.250 -2.430 1.00 0.00 C ATOM 913 O GLN A 59 18.215 4.168 -3.354 1.00 0.00 O ATOM 914 CB GLN A 59 15.152 5.158 -3.019 1.00 0.00 C ATOM 915 CG GLN A 59 15.903 6.121 -3.935 1.00 0.00 C ATOM 916 CD GLN A 59 15.948 5.688 -5.393 1.00 0.00 C ATOM 917 OE1 GLN A 59 15.860 4.395 -5.646 1.00 0.00 O flip ATOM 918 NE2 GLN A 59 16.048 6.523 -6.290 1.00 0.00 N flip ATOM 0 H GLN A 59 14.523 3.719 -1.110 1.00 0.00 H new ATOM 0 HA GLN A 59 15.877 3.183 -3.457 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.227 4.856 -3.509 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.872 5.686 -2.107 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.434 7.103 -3.874 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.924 6.232 -3.569 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.114 7.514 -6.059 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.065 6.224 -7.265 1.00 0.00 H new ATOM 927 N GLU A 60 17.752 4.634 -1.218 1.00 0.00 N ATOM 928 CA GLU A 60 19.107 5.001 -0.904 1.00 0.00 C ATOM 929 C GLU A 60 20.026 3.786 -0.856 1.00 0.00 C ATOM 930 O GLU A 60 21.126 3.817 -1.403 1.00 0.00 O ATOM 931 CB GLU A 60 19.139 5.730 0.423 1.00 0.00 C ATOM 932 CG GLU A 60 19.283 7.226 0.299 1.00 0.00 C ATOM 933 CD GLU A 60 20.625 7.638 -0.264 1.00 0.00 C ATOM 934 OE1 GLU A 60 21.522 7.984 0.533 1.00 0.00 O ATOM 935 OE2 GLU A 60 20.795 7.610 -1.501 1.00 0.00 O ATOM 0 H GLU A 60 17.103 4.699 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 60 19.472 5.656 -1.695 1.00 0.00 H new ATOM 0 HB2 GLU A 60 18.223 5.508 0.970 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.967 5.344 1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 60 18.491 7.611 -0.343 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.149 7.682 1.280 1.00 0.00 H new ATOM 942 N ALA A 61 19.573 2.716 -0.213 1.00 0.00 N ATOM 943 CA ALA A 61 20.352 1.486 -0.156 1.00 0.00 C ATOM 944 C ALA A 61 20.464 0.926 -1.558 1.00 0.00 C ATOM 945 O ALA A 61 21.461 0.320 -1.939 1.00 0.00 O ATOM 946 CB ALA A 61 19.701 0.481 0.780 1.00 0.00 C ATOM 0 H ALA A 61 18.677 2.675 0.273 1.00 0.00 H new ATOM 0 HA ALA A 61 21.348 1.695 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.299 -0.430 0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.638 0.905 1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.699 0.247 0.422 1.00 0.00 H new ATOM 952 N LEU A 62 19.412 1.165 -2.311 1.00 0.00 N ATOM 953 CA LEU A 62 19.324 0.790 -3.702 1.00 0.00 C ATOM 954 C LEU A 62 20.363 1.510 -4.545 1.00 0.00 C ATOM 955 O LEU A 62 21.175 0.897 -5.231 1.00 0.00 O ATOM 956 CB LEU A 62 17.941 1.165 -4.199 1.00 0.00 C ATOM 957 CG LEU A 62 17.110 -0.007 -4.650 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.557 -0.771 -3.459 1.00 0.00 C ATOM 959 CD2 LEU A 62 15.996 0.434 -5.581 1.00 0.00 C ATOM 0 H LEU A 62 18.577 1.636 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 62 19.506 -0.281 -3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.410 1.688 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.042 1.865 -5.028 1.00 0.00 H new ATOM 0 HG LEU A 62 17.760 -0.680 -5.209 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.961 -1.612 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.381 -1.141 -2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.932 -0.109 -2.860 1.00 0.00 H new ATOM 0 HD21 LEU A 62 15.414 -0.435 -5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.347 1.140 -5.063 1.00 0.00 H new ATOM 0 HD23 LEU A 62 16.425 0.914 -6.461 1.00 0.00 H new ATOM 971 N ASP A 63 20.284 2.823 -4.505 1.00 0.00 N ATOM 972 CA ASP A 63 21.216 3.695 -5.210 1.00 0.00 C ATOM 973 C ASP A 63 22.659 3.409 -4.787 1.00 0.00 C ATOM 974 O ASP A 63 23.589 3.542 -5.585 1.00 0.00 O ATOM 975 CB ASP A 63 20.845 5.153 -4.931 1.00 0.00 C ATOM 976 CG ASP A 63 21.711 6.145 -5.679 1.00 0.00 C ATOM 977 OD1 ASP A 63 21.357 6.495 -6.828 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.731 6.602 -5.117 1.00 0.00 O ATOM 0 H ASP A 63 19.568 3.325 -3.980 1.00 0.00 H new ATOM 0 HA ASP A 63 21.147 3.504 -6.281 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.802 5.314 -5.204 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.928 5.343 -3.861 1.00 0.00 H new ATOM 983 N ARG A 64 22.827 3.000 -3.535 1.00 0.00 N ATOM 984 CA ARG A 64 24.137 2.641 -2.997 1.00 0.00 C ATOM 985 C ARG A 64 24.615 1.312 -3.583 1.00 0.00 C ATOM 986 O ARG A 64 25.675 1.236 -4.207 1.00 0.00 O ATOM 987 CB ARG A 64 24.051 2.544 -1.474 1.00 0.00 C ATOM 988 CG ARG A 64 25.356 2.186 -0.791 1.00 0.00 C ATOM 989 CD ARG A 64 25.173 2.143 0.714 1.00 0.00 C ATOM 990 NE ARG A 64 26.400 1.779 1.415 1.00 0.00 N ATOM 991 CZ ARG A 64 26.480 1.625 2.734 1.00 0.00 C ATOM 992 NH1 ARG A 64 25.405 1.810 3.491 1.00 0.00 N ATOM 993 NH2 ARG A 64 27.634 1.288 3.293 1.00 0.00 N ATOM 0 H ARG A 64 22.063 2.908 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 64 24.856 3.412 -3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 64 23.700 3.498 -1.081 1.00 0.00 H new ATOM 0 HB3 ARG A 64 23.302 1.797 -1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.707 1.218 -1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 64 26.121 2.918 -1.050 1.00 0.00 H new ATOM 0 HD2 ARG A 64 24.834 3.118 1.064 1.00 0.00 H new ATOM 0 HD3 ARG A 64 24.390 1.426 0.961 1.00 0.00 H new ATOM 0 HE ARG A 64 27.245 1.634 0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 64 24.517 2.070 3.061 1.00 0.00 H new ATOM 0 HH12 ARG A 64 25.467 1.692 4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 64 28.460 1.147 2.712 1.00 0.00 H new ATOM 0 HH22 ARG A 64 27.696 1.170 4.304 1.00 0.00 H new ATOM 1007 N ASN A 65 23.827 0.271 -3.377 1.00 0.00 N ATOM 1008 CA ASN A 65 24.135 -1.053 -3.900 1.00 0.00 C ATOM 1009 C ASN A 65 22.941 -1.601 -4.675 1.00 0.00 C ATOM 1010 O ASN A 65 22.011 -2.161 -4.096 1.00 0.00 O ATOM 1011 CB ASN A 65 24.559 -2.011 -2.771 1.00 0.00 C ATOM 1012 CG ASN A 65 23.756 -1.841 -1.491 1.00 0.00 C ATOM 1013 OD1 ASN A 65 24.096 -1.020 -0.638 1.00 0.00 O ATOM 1014 ND2 ASN A 65 22.701 -2.625 -1.331 1.00 0.00 N ATOM 0 H ASN A 65 22.958 0.317 -2.845 1.00 0.00 H new ATOM 0 HA ASN A 65 24.978 -0.968 -4.585 1.00 0.00 H new ATOM 0 HB2 ASN A 65 24.456 -3.038 -3.120 1.00 0.00 H new ATOM 0 HB3 ASN A 65 25.615 -1.854 -2.551 1.00 0.00 H new ATOM 0 HD21 ASN A 65 22.141 -2.560 -0.481 1.00 0.00 H new ATOM 0 HD22 ASN A 65 22.448 -3.294 -2.058 1.00 0.00 H new ATOM 1021 N PRO A 66 22.959 -1.420 -6.009 1.00 0.00 N ATOM 1022 CA PRO A 66 21.837 -1.779 -6.891 1.00 0.00 C ATOM 1023 C PRO A 66 21.405 -3.238 -6.769 1.00 0.00 C ATOM 1024 O PRO A 66 22.207 -4.114 -6.434 1.00 0.00 O ATOM 1025 CB PRO A 66 22.385 -1.509 -8.294 1.00 0.00 C ATOM 1026 CG PRO A 66 23.466 -0.507 -8.095 1.00 0.00 C ATOM 1027 CD PRO A 66 24.079 -0.830 -6.763 1.00 0.00 C ATOM 0 HA PRO A 66 20.944 -1.208 -6.638 1.00 0.00 H new ATOM 0 HB2 PRO A 66 22.770 -2.421 -8.750 1.00 0.00 H new ATOM 0 HB3 PRO A 66 21.608 -1.126 -8.955 1.00 0.00 H new ATOM 0 HG2 PRO A 66 24.207 -0.567 -8.892 1.00 0.00 H new ATOM 0 HG3 PRO A 66 23.067 0.507 -8.107 1.00 0.00 H new ATOM 0 HD2 PRO A 66 24.910 -1.528 -6.861 1.00 0.00 H new ATOM 0 HD3 PRO A 66 24.469 0.062 -6.272 1.00 0.00 H new ATOM 1035 N HIS A 67 20.128 -3.479 -7.058 1.00 0.00 N ATOM 1036 CA HIS A 67 19.523 -4.807 -6.974 1.00 0.00 C ATOM 1037 C HIS A 67 19.511 -5.316 -5.543 1.00 0.00 C ATOM 1038 O HIS A 67 20.359 -6.113 -5.143 1.00 0.00 O ATOM 1039 CB HIS A 67 20.224 -5.814 -7.894 1.00 0.00 C ATOM 1040 CG HIS A 67 19.841 -5.678 -9.333 1.00 0.00 C ATOM 1041 ND1 HIS A 67 18.822 -6.404 -9.911 1.00 0.00 N ATOM 1042 CD2 HIS A 67 20.343 -4.891 -10.312 1.00 0.00 C ATOM 1043 CE1 HIS A 67 18.716 -6.069 -11.183 1.00 0.00 C ATOM 1044 NE2 HIS A 67 19.626 -5.153 -11.453 1.00 0.00 N ATOM 0 H HIS A 67 19.479 -2.752 -7.359 1.00 0.00 H new ATOM 0 HA HIS A 67 18.492 -4.708 -7.314 1.00 0.00 H new ATOM 0 HB2 HIS A 67 21.303 -5.689 -7.800 1.00 0.00 H new ATOM 0 HB3 HIS A 67 19.990 -6.824 -7.558 1.00 0.00 H new ATOM 0 HD1 HIS A 67 18.241 -7.092 -9.431 1.00 0.00 H new ATOM 0 HD2 HIS A 67 21.157 -4.187 -10.214 1.00 0.00 H new ATOM 0 HE1 HIS A 67 18.004 -6.476 -11.885 1.00 0.00 H new ATOM 1053 N TYR A 68 18.539 -4.853 -4.774 1.00 0.00 N ATOM 1054 CA TYR A 68 18.389 -5.277 -3.394 1.00 0.00 C ATOM 1055 C TYR A 68 17.467 -6.494 -3.338 1.00 0.00 C ATOM 1056 O TYR A 68 16.295 -6.384 -2.967 1.00 0.00 O ATOM 1057 CB TYR A 68 17.824 -4.129 -2.551 1.00 0.00 C ATOM 1058 CG TYR A 68 18.053 -4.278 -1.061 1.00 0.00 C ATOM 1059 CD1 TYR A 68 18.978 -3.478 -0.404 1.00 0.00 C ATOM 1060 CD2 TYR A 68 17.349 -5.212 -0.315 1.00 0.00 C ATOM 1061 CE1 TYR A 68 19.191 -3.603 0.954 1.00 0.00 C ATOM 1062 CE2 TYR A 68 17.556 -5.343 1.043 1.00 0.00 C ATOM 1063 CZ TYR A 68 18.478 -4.539 1.673 1.00 0.00 C ATOM 1064 OH TYR A 68 18.688 -4.669 3.027 1.00 0.00 O ATOM 0 H TYR A 68 17.839 -4.180 -5.086 1.00 0.00 H new ATOM 0 HA TYR A 68 19.362 -5.551 -2.986 1.00 0.00 H new ATOM 0 HB2 TYR A 68 18.274 -3.194 -2.884 1.00 0.00 H new ATOM 0 HB3 TYR A 68 16.753 -4.051 -2.736 1.00 0.00 H new ATOM 0 HD1 TYR A 68 19.540 -2.746 -0.965 1.00 0.00 H new ATOM 0 HD2 TYR A 68 16.627 -5.848 -0.805 1.00 0.00 H new ATOM 0 HE1 TYR A 68 19.912 -2.971 1.451 1.00 0.00 H new ATOM 0 HE2 TYR A 68 16.997 -6.073 1.609 1.00 0.00 H new ATOM 0 HH TYR A 68 18.105 -5.372 3.382 1.00 0.00 H new ATOM 1074 N HIS A 69 18.008 -7.647 -3.733 1.00 0.00 N ATOM 1075 CA HIS A 69 17.239 -8.892 -3.805 1.00 0.00 C ATOM 1076 C HIS A 69 16.041 -8.714 -4.727 1.00 0.00 C ATOM 1077 O HIS A 69 14.899 -8.950 -4.334 1.00 0.00 O ATOM 1078 CB HIS A 69 16.766 -9.336 -2.415 1.00 0.00 C ATOM 1079 CG HIS A 69 17.879 -9.635 -1.464 1.00 0.00 C ATOM 1080 ND1 HIS A 69 17.815 -9.348 -0.119 1.00 0.00 N ATOM 1081 CD2 HIS A 69 19.092 -10.200 -1.669 1.00 0.00 C ATOM 1082 CE1 HIS A 69 18.942 -9.718 0.460 1.00 0.00 C ATOM 1083 NE2 HIS A 69 19.732 -10.239 -0.456 1.00 0.00 N ATOM 0 H HIS A 69 18.985 -7.745 -4.010 1.00 0.00 H new ATOM 0 HA HIS A 69 17.892 -9.667 -4.205 1.00 0.00 H new ATOM 0 HB2 HIS A 69 16.137 -8.554 -1.989 1.00 0.00 H new ATOM 0 HB3 HIS A 69 16.143 -10.224 -2.520 1.00 0.00 H new ATOM 0 HD2 HIS A 69 19.483 -10.554 -2.611 1.00 0.00 H new ATOM 0 HE1 HIS A 69 19.177 -9.611 1.509 1.00 0.00 H new ATOM 0 HE2 HIS A 69 20.667 -10.611 -0.291 1.00 0.00 H new ATOM 1092 N GLU A 70 16.310 -8.290 -5.950 1.00 0.00 N ATOM 1093 CA GLU A 70 15.252 -7.959 -6.886 1.00 0.00 C ATOM 1094 C GLU A 70 15.625 -8.368 -8.304 1.00 0.00 C ATOM 1095 O GLU A 70 16.775 -8.209 -8.731 1.00 0.00 O ATOM 1096 CB GLU A 70 14.966 -6.459 -6.832 1.00 0.00 C ATOM 1097 CG GLU A 70 16.188 -5.604 -7.114 1.00 0.00 C ATOM 1098 CD GLU A 70 15.931 -4.130 -6.912 1.00 0.00 C ATOM 1099 OE1 GLU A 70 15.556 -3.449 -7.890 1.00 0.00 O ATOM 1100 OE2 GLU A 70 16.103 -3.652 -5.774 1.00 0.00 O ATOM 0 H GLU A 70 17.254 -8.167 -6.317 1.00 0.00 H new ATOM 0 HA GLU A 70 14.356 -8.511 -6.600 1.00 0.00 H new ATOM 0 HB2 GLU A 70 14.188 -6.218 -7.556 1.00 0.00 H new ATOM 0 HB3 GLU A 70 14.574 -6.206 -5.847 1.00 0.00 H new ATOM 0 HG2 GLU A 70 17.004 -5.918 -6.463 1.00 0.00 H new ATOM 0 HG3 GLU A 70 16.515 -5.774 -8.140 1.00 0.00 H new ATOM 1107 N TYR A 71 14.651 -8.896 -9.027 1.00 0.00 N ATOM 1108 CA TYR A 71 14.850 -9.291 -10.409 1.00 0.00 C ATOM 1109 C TYR A 71 14.411 -8.154 -11.323 1.00 0.00 C ATOM 1110 O TYR A 71 13.361 -7.549 -11.103 1.00 0.00 O ATOM 1111 CB TYR A 71 14.046 -10.560 -10.716 1.00 0.00 C ATOM 1112 CG TYR A 71 14.504 -11.292 -11.961 1.00 0.00 C ATOM 1113 CD1 TYR A 71 15.254 -12.456 -11.860 1.00 0.00 C ATOM 1114 CD2 TYR A 71 14.194 -10.823 -13.232 1.00 0.00 C ATOM 1115 CE1 TYR A 71 15.680 -13.132 -12.987 1.00 0.00 C ATOM 1116 CE2 TYR A 71 14.617 -11.493 -14.364 1.00 0.00 C ATOM 1117 CZ TYR A 71 15.359 -12.647 -14.235 1.00 0.00 C ATOM 1118 OH TYR A 71 15.787 -13.319 -15.360 1.00 0.00 O ATOM 0 H TYR A 71 13.708 -9.061 -8.675 1.00 0.00 H new ATOM 0 HA TYR A 71 15.906 -9.503 -10.578 1.00 0.00 H new ATOM 0 HB2 TYR A 71 14.114 -11.236 -9.864 1.00 0.00 H new ATOM 0 HB3 TYR A 71 12.995 -10.294 -10.829 1.00 0.00 H new ATOM 0 HD1 TYR A 71 15.509 -12.840 -10.883 1.00 0.00 H new ATOM 0 HD2 TYR A 71 13.612 -9.919 -13.337 1.00 0.00 H new ATOM 0 HE1 TYR A 71 16.262 -14.037 -12.890 1.00 0.00 H new ATOM 0 HE2 TYR A 71 14.368 -11.114 -15.344 1.00 0.00 H new ATOM 0 HH TYR A 71 15.476 -12.847 -16.161 1.00 0.00 H new ATOM 1128 N HIS A 72 15.217 -7.850 -12.332 1.00 0.00 N ATOM 1129 CA HIS A 72 14.878 -6.783 -13.269 1.00 0.00 C ATOM 1130 C HIS A 72 13.728 -7.210 -14.178 1.00 0.00 C ATOM 1131 O HIS A 72 13.857 -8.140 -14.975 1.00 0.00 O ATOM 1132 CB HIS A 72 16.103 -6.337 -14.093 1.00 0.00 C ATOM 1133 CG HIS A 72 16.770 -7.416 -14.899 1.00 0.00 C ATOM 1134 ND1 HIS A 72 17.828 -8.165 -14.429 1.00 0.00 N ATOM 1135 CD2 HIS A 72 16.544 -7.850 -16.164 1.00 0.00 C ATOM 1136 CE1 HIS A 72 18.220 -9.006 -15.364 1.00 0.00 C ATOM 1137 NE2 HIS A 72 17.459 -8.838 -16.426 1.00 0.00 N ATOM 0 H HIS A 72 16.102 -8.321 -12.523 1.00 0.00 H new ATOM 0 HA HIS A 72 14.552 -5.922 -12.686 1.00 0.00 H new ATOM 0 HB2 HIS A 72 15.793 -5.541 -14.770 1.00 0.00 H new ATOM 0 HB3 HIS A 72 16.839 -5.908 -13.413 1.00 0.00 H new ATOM 0 HD2 HIS A 72 15.785 -7.485 -16.840 1.00 0.00 H new ATOM 0 HE1 HIS A 72 19.030 -9.715 -15.275 1.00 0.00 H new ATOM 0 HE2 HIS A 72 17.537 -9.358 -17.300 1.00 0.00 H new ATOM 1146 N THR A 73 12.600 -6.543 -14.033 1.00 0.00 N ATOM 1147 CA THR A 73 11.425 -6.855 -14.820 1.00 0.00 C ATOM 1148 C THR A 73 11.151 -5.745 -15.831 1.00 0.00 C ATOM 1149 O THR A 73 10.613 -4.687 -15.431 1.00 0.00 O ATOM 1150 CB THR A 73 10.194 -7.073 -13.915 1.00 0.00 C ATOM 1151 OG1 THR A 73 10.032 -5.961 -13.025 1.00 0.00 O ATOM 1152 CG2 THR A 73 10.340 -8.355 -13.106 1.00 0.00 C ATOM 1153 OXT THR A 73 11.500 -5.923 -17.019 1.00 0.00 O ATOM 0 H THR A 73 12.473 -5.776 -13.372 1.00 0.00 H new ATOM 0 HA THR A 73 11.617 -7.782 -15.361 1.00 0.00 H new ATOM 0 HB THR A 73 9.314 -7.158 -14.553 1.00 0.00 H new ATOM 0 HG1 THR A 73 10.140 -5.124 -13.524 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.461 -8.489 -12.475 1.00 0.00 H new ATOM 0 HG22 THR A 73 10.433 -9.204 -13.783 1.00 0.00 H new ATOM 0 HG23 THR A 73 11.230 -8.291 -12.480 1.00 0.00 H new TER 1161 THR A 73 HETATM 1162 ZN ZN A 101 11.745 0.687 2.506 1.00 0.00 ZN