USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 391 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 47 HIS : no HE2:sc= -18! C(o=-20!,f=-37!) USER MOD Set 1.2: A 51 MET CE :methyl 146:sc= -2.37 (180deg=-4.41!) USER MOD Single : A 19 GLN : amide:sc= -2.51! K(o=-2.5!,f=-0.59) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.97 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.67 K(o=-1.7,f=-5.6!) USER MOD Single : A 31 HIS : no HD1:sc= -0.206 X(o=-0.21,f=-0.5) USER MOD Single : A 34 SER OG : rot -56:sc= 0.91 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -3.71! C(o=-3.7!,f=-2.7!) USER MOD Single : A 40 SER OG : rot 180:sc= -1.26 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0368 K(o=-0.037,f=-0.74) USER MOD Single : A 52 MET CE :methyl 157:sc= -11.2! (180deg=-14!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.199 K(o=-0.2,f=-1.7!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.475 USER MOD Single : A 65 ASN : amide:sc= -0.0848 K(o=-0.085,f=-1.7!) USER MOD Single : A 66 CYS SG : rot -165:sc= -0.397 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 8.647 -4.022 -7.211 1.00 0.00 N ATOM 2 CA LEU A 15 7.697 -5.009 -7.695 1.00 0.00 C ATOM 3 C LEU A 15 6.702 -5.343 -6.581 1.00 0.00 C ATOM 4 O LEU A 15 5.499 -5.143 -6.738 1.00 0.00 O ATOM 5 CB LEU A 15 8.431 -6.232 -8.251 1.00 0.00 C ATOM 6 CG LEU A 15 9.075 -6.059 -9.627 1.00 0.00 C ATOM 7 CD1 LEU A 15 10.515 -5.561 -9.500 1.00 0.00 C ATOM 8 CD2 LEU A 15 8.985 -7.351 -10.442 1.00 0.00 C ATOM 0 HA LEU A 15 7.120 -4.606 -8.528 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.208 -6.518 -7.542 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.726 -7.061 -8.304 1.00 0.00 H new ATOM 0 HG LEU A 15 8.517 -5.296 -10.171 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.949 -5.447 -10.493 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.523 -4.599 -8.987 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.100 -6.282 -8.929 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.450 -7.200 -11.416 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.502 -8.152 -9.913 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.938 -7.623 -10.578 1.00 0.00 H new ATOM 19 N ARG A 16 7.242 -5.848 -5.481 1.00 0.00 N ATOM 20 CA ARG A 16 6.418 -6.210 -4.341 1.00 0.00 C ATOM 21 C ARG A 16 5.760 -4.965 -3.744 1.00 0.00 C ATOM 22 O ARG A 16 4.574 -4.980 -3.417 1.00 0.00 O ATOM 23 CB ARG A 16 7.247 -6.908 -3.261 1.00 0.00 C ATOM 24 CG ARG A 16 7.805 -8.238 -3.773 1.00 0.00 C ATOM 25 CD ARG A 16 9.158 -8.549 -3.129 1.00 0.00 C ATOM 26 NE ARG A 16 9.025 -8.559 -1.655 1.00 0.00 N ATOM 27 CZ ARG A 16 8.454 -9.558 -0.953 1.00 0.00 C ATOM 28 NH1 ARG A 16 7.952 -10.641 -1.586 1.00 0.00 N ATOM 29 NH2 ARG A 16 8.389 -9.462 0.362 1.00 0.00 N ATOM 0 H ARG A 16 8.240 -6.015 -5.356 1.00 0.00 H new ATOM 0 HA ARG A 16 5.649 -6.897 -4.694 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.067 -6.260 -2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.630 -7.083 -2.380 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.101 -9.041 -3.554 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.915 -8.197 -4.857 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.522 -9.516 -3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.894 -7.804 -3.431 1.00 0.00 H new ATOM 0 HE ARG A 16 9.389 -7.759 -1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.004 -10.707 -2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.522 -11.393 -1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.768 -8.640 0.833 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.960 -10.210 0.907 1.00 0.00 H new ATOM 39 N GLU A 17 6.559 -3.915 -3.619 1.00 0.00 N ATOM 40 CA GLU A 17 6.069 -2.663 -3.066 1.00 0.00 C ATOM 41 C GLU A 17 5.399 -1.827 -4.158 1.00 0.00 C ATOM 42 O GLU A 17 4.783 -0.801 -3.870 1.00 0.00 O ATOM 43 CB GLU A 17 7.199 -1.882 -2.393 1.00 0.00 C ATOM 44 CG GLU A 17 7.511 -2.453 -1.007 1.00 0.00 C ATOM 45 CD GLU A 17 8.633 -3.491 -1.083 1.00 0.00 C ATOM 46 OE1 GLU A 17 9.436 -3.468 -2.026 1.00 0.00 O ATOM 47 OE2 GLU A 17 8.651 -4.345 -0.116 1.00 0.00 O ATOM 0 H GLU A 17 7.542 -3.905 -3.891 1.00 0.00 H new ATOM 0 HA GLU A 17 5.325 -2.891 -2.303 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.093 -1.920 -3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.917 -0.833 -2.303 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.802 -1.646 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.615 -2.910 -0.588 1.00 0.00 H new ATOM 53 N ARG A 18 5.542 -2.296 -5.389 1.00 0.00 N ATOM 54 CA ARG A 18 4.958 -1.604 -6.525 1.00 0.00 C ATOM 55 C ARG A 18 3.546 -2.127 -6.798 1.00 0.00 C ATOM 56 O ARG A 18 2.648 -1.356 -7.130 1.00 0.00 O ATOM 57 CB ARG A 18 5.813 -1.787 -7.781 1.00 0.00 C ATOM 58 CG ARG A 18 7.191 -1.144 -7.604 1.00 0.00 C ATOM 59 CD ARG A 18 7.913 -1.019 -8.947 1.00 0.00 C ATOM 60 NE ARG A 18 8.245 0.399 -9.214 1.00 0.00 N ATOM 61 CZ ARG A 18 8.445 0.910 -10.447 1.00 0.00 C ATOM 62 NH1 ARG A 18 8.349 0.122 -11.540 1.00 0.00 N ATOM 63 NH2 ARG A 18 8.736 2.192 -10.568 1.00 0.00 N ATOM 0 H ARG A 18 6.054 -3.146 -5.624 1.00 0.00 H new ATOM 0 HA ARG A 18 4.915 -0.543 -6.279 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.928 -2.849 -7.995 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.307 -1.342 -8.638 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.081 -0.158 -7.153 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.791 -1.743 -6.919 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.823 -1.618 -8.937 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.283 -1.410 -9.746 1.00 0.00 H new ATOM 0 HE ARG A 18 8.328 1.029 -8.416 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.124 -0.867 -11.437 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.502 0.517 -12.468 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.807 2.780 -9.737 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.890 2.595 -11.492 1.00 0.00 H new ATOM 73 N GLN A 19 3.396 -3.435 -6.648 1.00 0.00 N ATOM 74 CA GLN A 19 2.108 -4.070 -6.873 1.00 0.00 C ATOM 75 C GLN A 19 1.129 -3.696 -5.759 1.00 0.00 C ATOM 76 O GLN A 19 -0.042 -3.426 -6.022 1.00 0.00 O ATOM 77 CB GLN A 19 2.259 -5.589 -6.983 1.00 0.00 C ATOM 78 CG GLN A 19 2.587 -6.209 -5.623 1.00 0.00 C ATOM 79 CD GLN A 19 3.172 -7.612 -5.786 1.00 0.00 C ATOM 80 OE1 GLN A 19 4.196 -7.817 -6.416 1.00 0.00 O ATOM 81 NE2 GLN A 19 2.465 -8.566 -5.184 1.00 0.00 N ATOM 0 H GLN A 19 4.144 -4.072 -6.374 1.00 0.00 H new ATOM 0 HA GLN A 19 1.706 -3.707 -7.819 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.337 -6.022 -7.371 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.048 -5.829 -7.695 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.297 -5.575 -5.092 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.684 -6.256 -5.014 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.616 -8.326 -4.672 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.772 -9.537 -5.234 1.00 0.00 H new ATOM 88 N VAL A 20 1.644 -3.692 -4.538 1.00 0.00 N ATOM 89 CA VAL A 20 0.829 -3.355 -3.383 1.00 0.00 C ATOM 90 C VAL A 20 0.472 -1.868 -3.433 1.00 0.00 C ATOM 91 O VAL A 20 -0.705 -1.509 -3.434 1.00 0.00 O ATOM 92 CB VAL A 20 1.556 -3.752 -2.097 1.00 0.00 C ATOM 93 CG1 VAL A 20 0.636 -3.610 -0.882 1.00 0.00 C ATOM 94 CG2 VAL A 20 2.115 -5.172 -2.199 1.00 0.00 C ATOM 0 H VAL A 20 2.616 -3.917 -4.324 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.106 -3.915 -3.398 1.00 0.00 H new ATOM 0 HB VAL A 20 2.396 -3.071 -1.963 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.177 -3.898 0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.308 -2.574 -0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.233 -4.256 -1.006 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.627 -5.429 -1.272 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.298 -5.873 -2.369 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.819 -5.227 -3.029 1.00 0.00 H new ATOM 104 N LEU A 21 1.508 -1.043 -3.475 1.00 0.00 N ATOM 105 CA LEU A 21 1.317 0.396 -3.525 1.00 0.00 C ATOM 106 C LEU A 21 0.399 0.744 -4.698 1.00 0.00 C ATOM 107 O LEU A 21 -0.191 1.822 -4.730 1.00 0.00 O ATOM 108 CB LEU A 21 2.668 1.114 -3.565 1.00 0.00 C ATOM 109 CG LEU A 21 2.670 2.567 -3.086 1.00 0.00 C ATOM 110 CD1 LEU A 21 1.807 2.730 -1.833 1.00 0.00 C ATOM 111 CD2 LEU A 21 4.098 3.071 -2.869 1.00 0.00 C ATOM 0 H LEU A 21 2.483 -1.344 -3.475 1.00 0.00 H new ATOM 0 HA LEU A 21 0.823 0.747 -2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.375 0.550 -2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.040 1.089 -4.589 1.00 0.00 H new ATOM 0 HG LEU A 21 2.227 3.186 -3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.825 3.772 -1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.781 2.437 -2.057 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.199 2.098 -1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.071 4.106 -2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.591 2.455 -2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.651 3.012 -3.806 1.00 0.00 H new ATOM 122 N LYS A 22 0.308 -0.190 -5.634 1.00 0.00 N ATOM 123 CA LYS A 22 -0.527 0.005 -6.806 1.00 0.00 C ATOM 124 C LYS A 22 -1.992 -0.217 -6.426 1.00 0.00 C ATOM 125 O LYS A 22 -2.842 0.630 -6.692 1.00 0.00 O ATOM 126 CB LYS A 22 -0.049 -0.881 -7.957 1.00 0.00 C ATOM 127 CG LYS A 22 0.827 -0.092 -8.932 1.00 0.00 C ATOM 128 CD LYS A 22 0.187 -0.034 -10.322 1.00 0.00 C ATOM 129 CE LYS A 22 1.076 -0.719 -11.362 1.00 0.00 C ATOM 130 NZ LYS A 22 0.510 -0.547 -12.720 1.00 0.00 N ATOM 0 H LYS A 22 0.799 -1.084 -5.604 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.443 1.030 -7.167 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.513 -1.726 -7.560 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.909 -1.291 -8.486 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.977 0.919 -8.555 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.811 -0.556 -9.000 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.790 -0.518 -10.297 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.021 1.005 -10.607 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.081 -0.298 -11.324 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.166 -1.780 -11.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.125 -1.017 -13.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.440 -0.969 -12.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.447 0.467 -12.944 1.00 0.00 H new ATOM 139 N LEU A 23 -2.242 -1.362 -5.809 1.00 0.00 N ATOM 140 CA LEU A 23 -3.590 -1.707 -5.389 1.00 0.00 C ATOM 141 C LEU A 23 -3.975 -0.857 -4.177 1.00 0.00 C ATOM 142 O LEU A 23 -5.138 -0.493 -4.013 1.00 0.00 O ATOM 143 CB LEU A 23 -3.707 -3.214 -5.145 1.00 0.00 C ATOM 144 CG LEU A 23 -2.752 -3.800 -4.104 1.00 0.00 C ATOM 145 CD1 LEU A 23 -3.329 -3.667 -2.694 1.00 0.00 C ATOM 146 CD2 LEU A 23 -2.397 -5.250 -4.443 1.00 0.00 C ATOM 0 H LEU A 23 -1.534 -2.063 -5.590 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.305 -1.479 -6.180 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.729 -3.434 -4.836 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.542 -3.729 -6.091 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.826 -3.226 -4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.630 -4.091 -1.973 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.491 -2.614 -2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.278 -4.201 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.717 -5.644 -3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.305 -5.852 -4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.916 -5.288 -5.420 1.00 0.00 H new ATOM 157 N ILE A 24 -2.975 -0.565 -3.356 1.00 0.00 N ATOM 158 CA ILE A 24 -3.194 0.235 -2.164 1.00 0.00 C ATOM 159 C ILE A 24 -3.589 1.655 -2.574 1.00 0.00 C ATOM 160 O ILE A 24 -4.448 2.270 -1.944 1.00 0.00 O ATOM 161 CB ILE A 24 -1.970 0.178 -1.247 1.00 0.00 C ATOM 162 CG1 ILE A 24 -2.385 -0.056 0.207 1.00 0.00 C ATOM 163 CG2 ILE A 24 -1.108 1.432 -1.404 1.00 0.00 C ATOM 164 CD1 ILE A 24 -1.158 -0.239 1.104 1.00 0.00 C ATOM 0 H ILE A 24 -2.011 -0.869 -3.494 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.020 -0.171 -1.580 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.357 -0.672 -1.547 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.976 0.789 0.561 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.021 -0.939 0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.245 1.366 -0.741 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.767 1.512 -2.436 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.696 2.313 -1.146 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.480 -0.404 2.132 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.582 -1.099 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.537 0.655 1.057 1.00 0.00 H new ATOM 175 N ASP A 25 -2.942 2.134 -3.626 1.00 0.00 N ATOM 176 CA ASP A 25 -3.215 3.471 -4.126 1.00 0.00 C ATOM 177 C ASP A 25 -4.690 3.573 -4.519 1.00 0.00 C ATOM 178 O ASP A 25 -5.348 4.571 -4.225 1.00 0.00 O ATOM 179 CB ASP A 25 -2.374 3.777 -5.367 1.00 0.00 C ATOM 180 CG ASP A 25 -2.942 4.863 -6.283 1.00 0.00 C ATOM 181 OD1 ASP A 25 -4.087 4.768 -6.753 1.00 0.00 O ATOM 182 OD2 ASP A 25 -2.148 5.852 -6.514 1.00 0.00 O ATOM 0 H ASP A 25 -2.230 1.621 -4.146 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.968 4.182 -3.338 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.377 4.079 -5.046 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.259 2.860 -5.944 1.00 0.00 H new ATOM 187 N GLU A 26 -5.169 2.527 -5.177 1.00 0.00 N ATOM 188 CA GLU A 26 -6.554 2.486 -5.613 1.00 0.00 C ATOM 189 C GLU A 26 -7.449 1.966 -4.487 1.00 0.00 C ATOM 190 O GLU A 26 -8.608 1.626 -4.717 1.00 0.00 O ATOM 191 CB GLU A 26 -6.708 1.634 -6.874 1.00 0.00 C ATOM 192 CG GLU A 26 -6.267 2.409 -8.117 1.00 0.00 C ATOM 193 CD GLU A 26 -5.405 1.536 -9.030 1.00 0.00 C ATOM 194 OE1 GLU A 26 -4.199 1.381 -8.784 1.00 0.00 O ATOM 195 OE2 GLU A 26 -6.029 1.006 -10.028 1.00 0.00 O ATOM 0 H GLU A 26 -4.622 1.701 -5.419 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.867 3.500 -5.861 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.114 0.725 -6.778 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.748 1.325 -6.984 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -7.144 2.757 -8.663 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.705 3.294 -7.818 1.00 0.00 H new ATOM 201 N GLY A 27 -6.877 1.920 -3.292 1.00 0.00 N ATOM 202 CA GLY A 27 -7.609 1.446 -2.129 1.00 0.00 C ATOM 203 C GLY A 27 -7.402 -0.056 -1.927 1.00 0.00 C ATOM 204 O GLY A 27 -7.603 -0.844 -2.850 1.00 0.00 O ATOM 0 H GLY A 27 -5.915 2.203 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.278 1.985 -1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.671 1.657 -2.252 1.00 0.00 H new ATOM 208 N TYR A 28 -7.007 -0.408 -0.713 1.00 0.00 N ATOM 209 CA TYR A 28 -6.772 -1.803 -0.377 1.00 0.00 C ATOM 210 C TYR A 28 -6.026 -1.928 0.953 1.00 0.00 C ATOM 211 O TYR A 28 -4.816 -2.149 0.971 1.00 0.00 O ATOM 212 CB TYR A 28 -5.894 -2.364 -1.496 1.00 0.00 C ATOM 213 CG TYR A 28 -6.587 -3.416 -2.365 1.00 0.00 C ATOM 214 CD1 TYR A 28 -6.996 -4.610 -1.807 1.00 0.00 C ATOM 215 CD2 TYR A 28 -6.805 -3.170 -3.704 1.00 0.00 C ATOM 216 CE1 TYR A 28 -7.648 -5.600 -2.624 1.00 0.00 C ATOM 217 CE2 TYR A 28 -7.458 -4.160 -4.522 1.00 0.00 C ATOM 218 CZ TYR A 28 -7.847 -5.326 -3.941 1.00 0.00 C ATOM 219 OH TYR A 28 -8.464 -6.261 -4.713 1.00 0.00 O ATOM 0 H TYR A 28 -6.843 0.248 0.051 1.00 0.00 H new ATOM 0 HA TYR A 28 -7.716 -2.339 -0.279 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.565 -1.542 -2.132 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.999 -2.804 -1.055 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.827 -4.802 -0.758 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.486 -2.235 -4.140 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.972 -6.539 -2.200 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.634 -3.980 -5.572 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.540 -5.929 -5.632 1.00 0.00 H new ATOM 228 N THR A 29 -6.778 -1.783 2.034 1.00 0.00 N ATOM 229 CA THR A 29 -6.204 -1.877 3.364 1.00 0.00 C ATOM 230 C THR A 29 -5.199 -3.030 3.431 1.00 0.00 C ATOM 231 O THR A 29 -4.027 -2.855 3.109 1.00 0.00 O ATOM 232 CB THR A 29 -7.351 -2.012 4.367 1.00 0.00 C ATOM 233 OG1 THR A 29 -7.985 -0.735 4.343 1.00 0.00 O ATOM 234 CG2 THR A 29 -6.857 -2.155 5.808 1.00 0.00 C ATOM 0 H THR A 29 -7.781 -1.601 2.015 1.00 0.00 H new ATOM 0 HA THR A 29 -5.639 -0.979 3.615 1.00 0.00 H new ATOM 0 HB THR A 29 -7.961 -2.877 4.105 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.743 -0.734 4.965 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.712 -2.247 6.478 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.232 -3.044 5.892 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.274 -1.275 6.082 1.00 0.00 H new ATOM 242 N ASN A 30 -5.699 -4.183 3.853 1.00 0.00 N ATOM 243 CA ASN A 30 -4.861 -5.363 3.966 1.00 0.00 C ATOM 244 C ASN A 30 -5.681 -6.603 3.601 1.00 0.00 C ATOM 245 O ASN A 30 -5.239 -7.430 2.806 1.00 0.00 O ATOM 246 CB ASN A 30 -4.350 -5.541 5.398 1.00 0.00 C ATOM 247 CG ASN A 30 -3.277 -4.501 5.729 1.00 0.00 C ATOM 248 OD1 ASN A 30 -3.479 -3.304 5.613 1.00 0.00 O ATOM 249 ND2 ASN A 30 -2.127 -5.024 6.148 1.00 0.00 N ATOM 0 H ASN A 30 -6.673 -4.324 4.120 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.013 -5.240 3.292 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.180 -5.449 6.099 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.940 -6.544 5.520 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.349 -4.413 6.395 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.024 -6.036 6.223 1.00 0.00 H new ATOM 255 N HIS A 31 -6.860 -6.690 4.198 1.00 0.00 N ATOM 256 CA HIS A 31 -7.745 -7.814 3.945 1.00 0.00 C ATOM 257 C HIS A 31 -7.884 -8.029 2.436 1.00 0.00 C ATOM 258 O HIS A 31 -8.016 -9.161 1.977 1.00 0.00 O ATOM 259 CB HIS A 31 -9.093 -7.611 4.641 1.00 0.00 C ATOM 260 CG HIS A 31 -9.596 -6.188 4.603 1.00 0.00 C ATOM 261 ND1 HIS A 31 -10.171 -5.627 3.475 1.00 0.00 N ATOM 262 CD2 HIS A 31 -9.606 -5.220 5.563 1.00 0.00 C ATOM 263 CE1 HIS A 31 -10.507 -4.377 3.756 1.00 0.00 C ATOM 264 NE2 HIS A 31 -10.156 -4.126 5.050 1.00 0.00 N ATOM 0 H HIS A 31 -7.223 -6.001 4.856 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.315 -8.722 4.368 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.833 -8.260 4.173 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.005 -7.927 5.681 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.230 -5.325 6.570 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.977 -3.679 3.079 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.293 -3.243 5.542 1.00 0.00 H new ATOM 271 N GLY A 32 -7.849 -6.923 1.708 1.00 0.00 N ATOM 272 CA GLY A 32 -7.969 -6.975 0.261 1.00 0.00 C ATOM 273 C GLY A 32 -6.640 -7.367 -0.385 1.00 0.00 C ATOM 274 O GLY A 32 -6.610 -8.170 -1.317 1.00 0.00 O ATOM 0 H GLY A 32 -7.739 -5.985 2.093 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.739 -7.694 -0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.288 -6.003 -0.116 1.00 0.00 H new ATOM 278 N ILE A 33 -5.569 -6.784 0.136 1.00 0.00 N ATOM 279 CA ILE A 33 -4.240 -7.063 -0.380 1.00 0.00 C ATOM 280 C ILE A 33 -3.968 -8.567 -0.290 1.00 0.00 C ATOM 281 O ILE A 33 -3.245 -9.119 -1.119 1.00 0.00 O ATOM 282 CB ILE A 33 -3.196 -6.205 0.340 1.00 0.00 C ATOM 283 CG1 ILE A 33 -3.621 -4.737 0.374 1.00 0.00 C ATOM 284 CG2 ILE A 33 -1.811 -6.388 -0.285 1.00 0.00 C ATOM 285 CD1 ILE A 33 -2.422 -3.824 0.632 1.00 0.00 C ATOM 0 H ILE A 33 -5.595 -6.120 0.910 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.174 -6.789 -1.433 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.130 -6.544 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.090 -4.469 -0.573 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.369 -4.589 1.153 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.088 -5.768 0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.514 -7.434 -0.212 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.843 -6.092 -1.334 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.753 -2.786 0.651 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.970 -4.079 1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.687 -3.956 -0.162 1.00 0.00 H new ATOM 296 N SER A 34 -4.560 -9.184 0.721 1.00 0.00 N ATOM 297 CA SER A 34 -4.391 -10.612 0.929 1.00 0.00 C ATOM 298 C SER A 34 -5.149 -11.391 -0.147 1.00 0.00 C ATOM 299 O SER A 34 -4.592 -12.288 -0.779 1.00 0.00 O ATOM 300 CB SER A 34 -4.871 -11.027 2.320 1.00 0.00 C ATOM 301 OG SER A 34 -6.292 -11.015 2.422 1.00 0.00 O ATOM 0 H SER A 34 -5.158 -8.721 1.406 1.00 0.00 H new ATOM 0 HA SER A 34 -3.328 -10.844 0.857 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.500 -12.026 2.548 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.449 -10.353 3.065 1.00 0.00 H new ATOM 0 HG SER A 34 -6.630 -10.129 2.175 1.00 0.00 H new ATOM 306 N GLU A 35 -6.409 -11.020 -0.324 1.00 0.00 N ATOM 307 CA GLU A 35 -7.250 -11.672 -1.314 1.00 0.00 C ATOM 308 C GLU A 35 -6.882 -11.195 -2.721 1.00 0.00 C ATOM 309 O GLU A 35 -7.308 -11.787 -3.712 1.00 0.00 O ATOM 310 CB GLU A 35 -8.732 -11.427 -1.022 1.00 0.00 C ATOM 311 CG GLU A 35 -9.604 -12.499 -1.677 1.00 0.00 C ATOM 312 CD GLU A 35 -11.090 -12.207 -1.456 1.00 0.00 C ATOM 313 OE1 GLU A 35 -11.657 -11.336 -2.130 1.00 0.00 O ATOM 314 OE2 GLU A 35 -11.656 -12.927 -0.546 1.00 0.00 O ATOM 0 H GLU A 35 -6.868 -10.276 0.202 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.076 -12.747 -1.259 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.899 -11.426 0.055 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.021 -10.443 -1.391 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.393 -12.542 -2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.356 -13.477 -1.264 1.00 0.00 H new ATOM 320 N LYS A 36 -6.095 -10.130 -2.763 1.00 0.00 N ATOM 321 CA LYS A 36 -5.665 -9.567 -4.032 1.00 0.00 C ATOM 322 C LYS A 36 -4.341 -10.211 -4.448 1.00 0.00 C ATOM 323 O LYS A 36 -4.250 -10.818 -5.513 1.00 0.00 O ATOM 324 CB LYS A 36 -5.606 -8.041 -3.949 1.00 0.00 C ATOM 325 CG LYS A 36 -4.789 -7.459 -5.104 1.00 0.00 C ATOM 326 CD LYS A 36 -5.425 -6.173 -5.631 1.00 0.00 C ATOM 327 CE LYS A 36 -4.880 -5.820 -7.017 1.00 0.00 C ATOM 328 NZ LYS A 36 -5.597 -6.580 -8.065 1.00 0.00 N ATOM 0 H LYS A 36 -5.744 -9.642 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.390 -9.793 -4.814 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.616 -7.633 -3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.163 -7.742 -2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.772 -7.255 -4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.718 -8.190 -5.909 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.507 -6.292 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.226 -5.355 -4.939 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.990 -4.750 -7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.814 -6.043 -7.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.215 -6.329 -8.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.471 -7.599 -7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.610 -6.347 -8.031 1.00 0.00 H new ATOM 337 N LEU A 37 -3.347 -10.058 -3.585 1.00 0.00 N ATOM 338 CA LEU A 37 -2.032 -10.616 -3.851 1.00 0.00 C ATOM 339 C LEU A 37 -2.025 -12.096 -3.460 1.00 0.00 C ATOM 340 O LEU A 37 -1.624 -12.948 -4.251 1.00 0.00 O ATOM 341 CB LEU A 37 -0.949 -9.790 -3.153 1.00 0.00 C ATOM 342 CG LEU A 37 -1.056 -8.272 -3.314 1.00 0.00 C ATOM 343 CD1 LEU A 37 -0.050 -7.554 -2.412 1.00 0.00 C ATOM 344 CD2 LEU A 37 -0.904 -7.865 -4.782 1.00 0.00 C ATOM 0 H LEU A 37 -3.426 -9.556 -2.701 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.803 -10.565 -4.915 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.970 -10.025 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.023 -10.108 -3.531 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.052 -7.963 -2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.146 -6.476 -2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.247 -7.810 -1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.961 -7.863 -2.676 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.984 -6.781 -4.869 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.070 -8.188 -5.150 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.690 -8.336 -5.373 1.00 0.00 H new ATOM 355 N HIS A 38 -2.471 -12.356 -2.240 1.00 0.00 N ATOM 356 CA HIS A 38 -2.519 -13.718 -1.736 1.00 0.00 C ATOM 357 C HIS A 38 -2.554 -13.698 -0.206 1.00 0.00 C ATOM 358 O HIS A 38 -1.917 -12.852 0.421 1.00 0.00 O ATOM 359 CB HIS A 38 -1.360 -14.545 -2.292 1.00 0.00 C ATOM 360 CG HIS A 38 -1.735 -15.416 -3.467 1.00 0.00 C ATOM 361 ND1 HIS A 38 -2.674 -16.429 -3.379 1.00 0.00 N ATOM 362 CD2 HIS A 38 -1.288 -15.416 -4.756 1.00 0.00 C ATOM 363 CE1 HIS A 38 -2.781 -17.005 -4.568 1.00 0.00 C ATOM 364 NE2 HIS A 38 -1.920 -16.377 -5.419 1.00 0.00 N ATOM 0 H HIS A 38 -2.802 -11.647 -1.586 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.432 -14.204 -2.079 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.558 -13.871 -2.594 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.963 -15.176 -1.497 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -0.546 -14.748 -5.167 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -3.435 -17.827 -4.819 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.784 -16.608 -6.403 1.00 0.00 H new ATOM 371 N ILE A 39 -3.304 -14.638 0.350 1.00 0.00 N ATOM 372 CA ILE A 39 -3.430 -14.739 1.793 1.00 0.00 C ATOM 373 C ILE A 39 -2.049 -14.577 2.434 1.00 0.00 C ATOM 374 O ILE A 39 -1.225 -15.489 2.378 1.00 0.00 O ATOM 375 CB ILE A 39 -4.138 -16.038 2.180 1.00 0.00 C ATOM 376 CG1 ILE A 39 -5.579 -16.051 1.665 1.00 0.00 C ATOM 377 CG2 ILE A 39 -4.067 -16.273 3.691 1.00 0.00 C ATOM 378 CD1 ILE A 39 -6.121 -17.480 1.589 1.00 0.00 C ATOM 0 H ILE A 39 -3.831 -15.337 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.057 -13.935 2.177 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.617 -16.867 1.701 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.210 -15.454 2.323 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.621 -15.589 0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.578 -17.203 3.939 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.024 -16.338 4.000 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.548 -15.445 4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.147 -17.461 1.220 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.502 -18.068 0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.101 -17.930 2.582 1.00 0.00 H new ATOM 389 N SER A 40 -1.839 -13.411 3.026 1.00 0.00 N ATOM 390 CA SER A 40 -0.573 -13.118 3.676 1.00 0.00 C ATOM 391 C SER A 40 -0.565 -11.673 4.177 1.00 0.00 C ATOM 392 O SER A 40 0.298 -10.885 3.796 1.00 0.00 O ATOM 393 CB SER A 40 0.602 -13.356 2.725 1.00 0.00 C ATOM 394 OG SER A 40 1.680 -14.031 3.367 1.00 0.00 O ATOM 0 H SER A 40 -2.525 -12.657 3.069 1.00 0.00 H new ATOM 0 HA SER A 40 -0.460 -13.792 4.526 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.264 -13.943 1.871 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.953 -12.400 2.336 1.00 0.00 H new ATOM 0 HG SER A 40 2.409 -14.166 2.727 1.00 0.00 H new ATOM 399 N ILE A 41 -1.535 -11.369 5.027 1.00 0.00 N ATOM 400 CA ILE A 41 -1.651 -10.033 5.586 1.00 0.00 C ATOM 401 C ILE A 41 -0.392 -9.712 6.393 1.00 0.00 C ATOM 402 O ILE A 41 -0.043 -8.546 6.570 1.00 0.00 O ATOM 403 CB ILE A 41 -2.947 -9.898 6.388 1.00 0.00 C ATOM 404 CG1 ILE A 41 -4.163 -9.859 5.461 1.00 0.00 C ATOM 405 CG2 ILE A 41 -2.894 -8.681 7.315 1.00 0.00 C ATOM 406 CD1 ILE A 41 -5.409 -9.382 6.210 1.00 0.00 C ATOM 0 H ILE A 41 -2.249 -12.026 5.342 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.718 -9.291 4.790 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.051 -10.780 7.020 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.963 -9.194 4.621 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.341 -10.851 5.047 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.827 -8.608 7.873 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.062 -8.790 8.011 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.755 -7.777 6.722 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -6.259 -9.364 5.528 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -5.620 -10.063 7.035 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -5.237 -8.380 6.602 1.00 0.00 H new ATOM 417 N LYS A 42 0.257 -10.769 6.863 1.00 0.00 N ATOM 418 CA LYS A 42 1.470 -10.614 7.648 1.00 0.00 C ATOM 419 C LYS A 42 2.616 -10.185 6.729 1.00 0.00 C ATOM 420 O LYS A 42 3.269 -9.174 6.977 1.00 0.00 O ATOM 421 CB LYS A 42 1.762 -11.891 8.439 1.00 0.00 C ATOM 422 CG LYS A 42 0.972 -11.916 9.750 1.00 0.00 C ATOM 423 CD LYS A 42 1.774 -11.278 10.885 1.00 0.00 C ATOM 424 CE LYS A 42 0.852 -10.548 11.865 1.00 0.00 C ATOM 425 NZ LYS A 42 0.416 -11.461 12.945 1.00 0.00 N ATOM 0 H LYS A 42 -0.035 -11.735 6.715 1.00 0.00 H new ATOM 0 HA LYS A 42 1.345 -9.827 8.391 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.504 -12.763 7.838 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.829 -11.955 8.652 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.030 -11.383 9.621 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.723 -12.945 10.009 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.337 -12.047 11.414 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.500 -10.578 10.473 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.372 -9.691 12.293 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.018 -10.161 11.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.209 -10.950 13.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.099 -12.265 12.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.248 -11.810 13.461 1.00 0.00 H new ATOM 434 N THR A 43 2.824 -10.977 5.687 1.00 0.00 N ATOM 435 CA THR A 43 3.879 -10.691 4.729 1.00 0.00 C ATOM 436 C THR A 43 3.798 -9.237 4.263 1.00 0.00 C ATOM 437 O THR A 43 4.820 -8.612 3.984 1.00 0.00 O ATOM 438 CB THR A 43 3.768 -11.703 3.587 1.00 0.00 C ATOM 439 OG1 THR A 43 5.115 -11.903 3.167 1.00 0.00 O ATOM 440 CG2 THR A 43 3.076 -11.118 2.354 1.00 0.00 C ATOM 0 H THR A 43 2.280 -11.816 5.485 1.00 0.00 H new ATOM 0 HA THR A 43 4.864 -10.798 5.183 1.00 0.00 H new ATOM 0 HB THR A 43 3.219 -12.580 3.931 1.00 0.00 H new ATOM 0 HG1 THR A 43 5.135 -12.548 2.429 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.023 -11.876 1.573 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.068 -10.799 2.620 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.644 -10.262 1.990 1.00 0.00 H new ATOM 448 N VAL A 44 2.572 -8.739 4.196 1.00 0.00 N ATOM 449 CA VAL A 44 2.343 -7.369 3.769 1.00 0.00 C ATOM 450 C VAL A 44 2.926 -6.410 4.809 1.00 0.00 C ATOM 451 O VAL A 44 3.593 -5.437 4.458 1.00 0.00 O ATOM 452 CB VAL A 44 0.852 -7.141 3.517 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.458 -5.694 3.825 1.00 0.00 C ATOM 454 CG2 VAL A 44 0.474 -7.518 2.082 1.00 0.00 C ATOM 0 H VAL A 44 1.727 -9.260 4.430 1.00 0.00 H new ATOM 0 HA VAL A 44 2.852 -7.174 2.825 1.00 0.00 H new ATOM 0 HB VAL A 44 0.296 -7.791 4.192 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.607 -5.559 3.637 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.673 -5.473 4.870 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.027 -5.018 3.187 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.592 -7.346 1.929 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.044 -6.906 1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.700 -8.570 1.911 1.00 0.00 H new ATOM 464 N GLU A 45 2.656 -6.719 6.068 1.00 0.00 N ATOM 465 CA GLU A 45 3.146 -5.898 7.162 1.00 0.00 C ATOM 466 C GLU A 45 4.629 -5.579 6.963 1.00 0.00 C ATOM 467 O GLU A 45 5.063 -4.453 7.203 1.00 0.00 O ATOM 468 CB GLU A 45 2.906 -6.580 8.511 1.00 0.00 C ATOM 469 CG GLU A 45 1.860 -5.823 9.330 1.00 0.00 C ATOM 470 CD GLU A 45 2.028 -6.103 10.825 1.00 0.00 C ATOM 471 OE1 GLU A 45 2.688 -7.082 11.203 1.00 0.00 O ATOM 472 OE2 GLU A 45 1.442 -5.259 11.607 1.00 0.00 O ATOM 0 H GLU A 45 2.104 -7.527 6.355 1.00 0.00 H new ATOM 0 HA GLU A 45 2.590 -4.960 7.164 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.574 -7.606 8.350 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.842 -6.631 9.068 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.952 -4.753 9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.860 -6.117 9.011 1.00 0.00 H new ATOM 478 N THR A 46 5.366 -6.592 6.530 1.00 0.00 N ATOM 479 CA THR A 46 6.791 -6.434 6.298 1.00 0.00 C ATOM 480 C THR A 46 7.037 -5.512 5.102 1.00 0.00 C ATOM 481 O THR A 46 7.916 -4.652 5.147 1.00 0.00 O ATOM 482 CB THR A 46 7.399 -7.827 6.126 1.00 0.00 C ATOM 483 OG1 THR A 46 7.365 -8.385 7.436 1.00 0.00 O ATOM 484 CG2 THR A 46 8.890 -7.778 5.781 1.00 0.00 C ATOM 0 H THR A 46 5.003 -7.525 6.334 1.00 0.00 H new ATOM 0 HA THR A 46 7.279 -5.953 7.146 1.00 0.00 H new ATOM 0 HB THR A 46 6.863 -8.362 5.342 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.740 -9.290 7.416 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.271 -8.793 5.670 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.030 -7.234 4.847 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.432 -7.272 6.580 1.00 0.00 H new ATOM 492 N HIS A 47 6.246 -5.722 4.061 1.00 0.00 N ATOM 493 CA HIS A 47 6.367 -4.920 2.855 1.00 0.00 C ATOM 494 C HIS A 47 6.038 -3.461 3.173 1.00 0.00 C ATOM 495 O HIS A 47 6.768 -2.554 2.774 1.00 0.00 O ATOM 496 CB HIS A 47 5.498 -5.493 1.733 1.00 0.00 C ATOM 497 CG HIS A 47 4.328 -4.617 1.354 1.00 0.00 C ATOM 498 ND1 HIS A 47 3.212 -4.467 2.159 1.00 0.00 N ATOM 499 CD2 HIS A 47 4.114 -3.845 0.250 1.00 0.00 C ATOM 500 CE1 HIS A 47 2.370 -3.640 1.555 1.00 0.00 C ATOM 501 NE2 HIS A 47 2.929 -3.257 0.373 1.00 0.00 N ATOM 0 H HIS A 47 5.518 -6.436 4.027 1.00 0.00 H new ATOM 0 HA HIS A 47 7.395 -4.953 2.494 1.00 0.00 H new ATOM 0 HB2 HIS A 47 6.119 -5.653 0.852 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.123 -6.469 2.040 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.063 -4.916 3.063 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.792 -3.731 -0.583 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.409 -3.325 1.934 1.00 0.00 H new ATOM 508 N ARG A 48 4.939 -3.279 3.891 1.00 0.00 N ATOM 509 CA ARG A 48 4.504 -1.944 4.267 1.00 0.00 C ATOM 510 C ARG A 48 5.679 -1.142 4.830 1.00 0.00 C ATOM 511 O ARG A 48 5.867 0.022 4.480 1.00 0.00 O ATOM 512 CB ARG A 48 3.388 -2.003 5.313 1.00 0.00 C ATOM 513 CG ARG A 48 2.129 -2.648 4.734 1.00 0.00 C ATOM 514 CD ARG A 48 1.041 -2.785 5.802 1.00 0.00 C ATOM 515 NE ARG A 48 0.948 -1.536 6.591 1.00 0.00 N ATOM 516 CZ ARG A 48 0.395 -1.456 7.821 1.00 0.00 C ATOM 517 NH1 ARG A 48 -0.120 -2.555 8.412 1.00 0.00 N ATOM 518 NH2 ARG A 48 0.366 -0.289 8.435 1.00 0.00 N ATOM 0 H ARG A 48 4.337 -4.033 4.222 1.00 0.00 H new ATOM 0 HA ARG A 48 4.122 -1.455 3.371 1.00 0.00 H new ATOM 0 HB2 ARG A 48 3.726 -2.571 6.180 1.00 0.00 H new ATOM 0 HB3 ARG A 48 3.158 -0.996 5.662 1.00 0.00 H new ATOM 0 HG2 ARG A 48 1.756 -2.046 3.905 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.373 -3.631 4.330 1.00 0.00 H new ATOM 0 HD2 ARG A 48 0.082 -3.000 5.331 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.268 -3.624 6.459 1.00 0.00 H new ATOM 0 HE ARG A 48 1.325 -0.682 6.180 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.093 -3.453 7.930 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -0.536 -2.487 9.341 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.758 0.536 7.981 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.048 -0.212 9.364 1.00 0.00 H new ATOM 528 N MET A 49 6.441 -1.797 5.694 1.00 0.00 N ATOM 529 CA MET A 49 7.594 -1.160 6.310 1.00 0.00 C ATOM 530 C MET A 49 8.606 -0.718 5.250 1.00 0.00 C ATOM 531 O MET A 49 9.207 0.348 5.368 1.00 0.00 O ATOM 532 CB MET A 49 8.261 -2.138 7.279 1.00 0.00 C ATOM 533 CG MET A 49 8.948 -1.392 8.423 1.00 0.00 C ATOM 534 SD MET A 49 7.837 -1.250 9.813 1.00 0.00 S ATOM 535 CE MET A 49 8.619 -2.381 10.951 1.00 0.00 C ATOM 0 H MET A 49 6.283 -2.763 5.982 1.00 0.00 H new ATOM 0 HA MET A 49 7.253 -0.277 6.851 1.00 0.00 H new ATOM 0 HB2 MET A 49 7.514 -2.822 7.683 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.992 -2.744 6.744 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.852 -1.922 8.722 1.00 0.00 H new ATOM 0 HG3 MET A 49 9.255 -0.401 8.089 1.00 0.00 H new ATOM 0 HE1 MET A 49 8.050 -2.414 11.880 1.00 0.00 H new ATOM 0 HE2 MET A 49 8.651 -3.377 10.510 1.00 0.00 H new ATOM 0 HE3 MET A 49 9.634 -2.044 11.159 1.00 0.00 H new ATOM 543 N ASN A 50 8.763 -1.561 4.239 1.00 0.00 N ATOM 544 CA ASN A 50 9.693 -1.271 3.161 1.00 0.00 C ATOM 545 C ASN A 50 9.077 -0.222 2.232 1.00 0.00 C ATOM 546 O ASN A 50 9.753 0.718 1.817 1.00 0.00 O ATOM 547 CB ASN A 50 9.982 -2.524 2.332 1.00 0.00 C ATOM 548 CG ASN A 50 11.285 -2.371 1.545 1.00 0.00 C ATOM 549 OD1 ASN A 50 11.484 -1.426 0.799 1.00 0.00 O ATOM 550 ND2 ASN A 50 12.161 -3.350 1.753 1.00 0.00 N ATOM 0 H ASN A 50 8.262 -2.444 4.144 1.00 0.00 H new ATOM 0 HA ASN A 50 10.621 -0.909 3.603 1.00 0.00 H new ATOM 0 HB2 ASN A 50 10.049 -3.392 2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.157 -2.708 1.644 1.00 0.00 H new ATOM 0 HD21 ASN A 50 13.062 -3.338 1.275 1.00 0.00 H new ATOM 0 HD22 ASN A 50 11.932 -4.112 2.391 1.00 0.00 H new ATOM 556 N MET A 51 7.800 -0.418 1.933 1.00 0.00 N ATOM 557 CA MET A 51 7.088 0.498 1.062 1.00 0.00 C ATOM 558 C MET A 51 7.185 1.936 1.578 1.00 0.00 C ATOM 559 O MET A 51 7.417 2.863 0.805 1.00 0.00 O ATOM 560 CB MET A 51 5.617 0.085 0.978 1.00 0.00 C ATOM 561 CG MET A 51 5.034 0.405 -0.399 1.00 0.00 C ATOM 562 SD MET A 51 3.742 -0.759 -0.802 1.00 0.00 S ATOM 563 CE MET A 51 2.511 -0.284 0.400 1.00 0.00 C ATOM 0 H MET A 51 7.242 -1.198 2.279 1.00 0.00 H new ATOM 0 HA MET A 51 7.544 0.455 0.073 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.524 -0.983 1.177 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.046 0.604 1.748 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.636 1.420 -0.407 1.00 0.00 H new ATOM 0 HG3 MET A 51 5.819 0.364 -1.154 1.00 0.00 H new ATOM 0 HE1 MET A 51 1.516 -0.416 -0.026 1.00 0.00 H new ATOM 0 HE2 MET A 51 2.611 -0.907 1.289 1.00 0.00 H new ATOM 0 HE3 MET A 51 2.653 0.762 0.673 1.00 0.00 H new ATOM 571 N MET A 52 7.002 2.074 2.883 1.00 0.00 N ATOM 572 CA MET A 52 7.068 3.382 3.514 1.00 0.00 C ATOM 573 C MET A 52 8.515 3.869 3.619 1.00 0.00 C ATOM 574 O MET A 52 8.779 5.066 3.525 1.00 0.00 O ATOM 575 CB MET A 52 6.450 3.307 4.911 1.00 0.00 C ATOM 576 CG MET A 52 5.009 3.820 4.903 1.00 0.00 C ATOM 577 SD MET A 52 3.890 2.506 5.355 1.00 0.00 S ATOM 578 CE MET A 52 3.681 1.717 3.768 1.00 0.00 C ATOM 0 H MET A 52 6.808 1.302 3.521 1.00 0.00 H new ATOM 0 HA MET A 52 6.511 4.089 2.899 1.00 0.00 H new ATOM 0 HB2 MET A 52 6.471 2.277 5.267 1.00 0.00 H new ATOM 0 HB3 MET A 52 7.046 3.897 5.608 1.00 0.00 H new ATOM 0 HG2 MET A 52 4.907 4.652 5.600 1.00 0.00 H new ATOM 0 HG3 MET A 52 4.755 4.200 3.914 1.00 0.00 H new ATOM 0 HE1 MET A 52 3.368 0.683 3.914 1.00 0.00 H new ATOM 0 HE2 MET A 52 2.921 2.248 3.195 1.00 0.00 H new ATOM 0 HE3 MET A 52 4.626 1.737 3.225 1.00 0.00 H new ATOM 586 N ARG A 53 9.413 2.915 3.813 1.00 0.00 N ATOM 587 CA ARG A 53 10.826 3.232 3.932 1.00 0.00 C ATOM 588 C ARG A 53 11.438 3.458 2.548 1.00 0.00 C ATOM 589 O ARG A 53 12.614 3.798 2.435 1.00 0.00 O ATOM 590 CB ARG A 53 11.584 2.108 4.641 1.00 0.00 C ATOM 591 CG ARG A 53 13.015 2.535 4.973 1.00 0.00 C ATOM 592 CD ARG A 53 14.023 1.841 4.054 1.00 0.00 C ATOM 593 NE ARG A 53 15.240 1.484 4.817 1.00 0.00 N ATOM 594 CZ ARG A 53 16.458 1.311 4.259 1.00 0.00 C ATOM 595 NH1 ARG A 53 16.630 1.461 2.929 1.00 0.00 N ATOM 596 NH2 ARG A 53 17.477 0.994 5.034 1.00 0.00 N ATOM 0 H ARG A 53 9.190 1.923 3.891 1.00 0.00 H new ATOM 0 HA ARG A 53 10.913 4.143 4.524 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.061 1.834 5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 53 11.603 1.221 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 53 13.109 3.616 4.870 1.00 0.00 H new ATOM 0 HG3 ARG A 53 13.238 2.293 6.012 1.00 0.00 H new ATOM 0 HD2 ARG A 53 13.578 0.944 3.623 1.00 0.00 H new ATOM 0 HD3 ARG A 53 14.284 2.498 3.224 1.00 0.00 H new ATOM 0 HE ARG A 53 15.154 1.361 5.826 1.00 0.00 H new ATOM 0 HH11 ARG A 53 15.837 1.707 2.337 1.00 0.00 H new ATOM 0 HH12 ARG A 53 17.553 1.329 2.516 1.00 0.00 H new ATOM 0 HH21 ARG A 53 17.339 0.883 6.038 1.00 0.00 H new ATOM 0 HH22 ARG A 53 18.403 0.860 4.629 1.00 0.00 H new ATOM 606 N LYS A 54 10.612 3.259 1.532 1.00 0.00 N ATOM 607 CA LYS A 54 11.057 3.438 0.161 1.00 0.00 C ATOM 608 C LYS A 54 10.816 4.886 -0.267 1.00 0.00 C ATOM 609 O LYS A 54 11.742 5.574 -0.693 1.00 0.00 O ATOM 610 CB LYS A 54 10.394 2.407 -0.756 1.00 0.00 C ATOM 611 CG LYS A 54 11.433 1.458 -1.355 1.00 0.00 C ATOM 612 CD LYS A 54 12.502 2.230 -2.129 1.00 0.00 C ATOM 613 CE LYS A 54 12.333 2.039 -3.639 1.00 0.00 C ATOM 614 NZ LYS A 54 11.722 3.240 -4.248 1.00 0.00 N ATOM 0 H LYS A 54 9.637 2.976 1.631 1.00 0.00 H new ATOM 0 HA LYS A 54 12.129 3.258 0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 54 9.656 1.836 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 54 9.859 2.918 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 54 11.902 0.879 -0.560 1.00 0.00 H new ATOM 0 HG3 LYS A 54 10.941 0.747 -2.019 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.439 3.290 -1.884 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.492 1.891 -1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 54 13.303 1.845 -4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 54 11.708 1.167 -3.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 11.615 3.094 -5.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 10.788 3.408 -3.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 12.333 4.064 -4.078 1.00 0.00 H new ATOM 623 N LEU A 55 9.566 5.307 -0.136 1.00 0.00 N ATOM 624 CA LEU A 55 9.191 6.663 -0.502 1.00 0.00 C ATOM 625 C LEU A 55 9.334 7.574 0.718 1.00 0.00 C ATOM 626 O LEU A 55 9.320 8.798 0.588 1.00 0.00 O ATOM 627 CB LEU A 55 7.792 6.682 -1.122 1.00 0.00 C ATOM 628 CG LEU A 55 6.807 5.641 -0.587 1.00 0.00 C ATOM 629 CD1 LEU A 55 5.378 6.187 -0.591 1.00 0.00 C ATOM 630 CD2 LEU A 55 6.922 4.328 -1.363 1.00 0.00 C ATOM 0 H LEU A 55 8.801 4.733 0.218 1.00 0.00 H new ATOM 0 HA LEU A 55 9.861 7.050 -1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 55 7.362 7.672 -0.969 1.00 0.00 H new ATOM 0 HB3 LEU A 55 7.891 6.540 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 55 7.066 5.425 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.697 5.428 -0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.326 7.074 0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.091 6.449 -1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.211 3.605 -0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 55 6.703 4.507 -2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 55 7.934 3.935 -1.264 1.00 0.00 H new ATOM 641 N GLN A 56 9.471 6.944 1.876 1.00 0.00 N ATOM 642 CA GLN A 56 9.617 7.683 3.118 1.00 0.00 C ATOM 643 C GLN A 56 8.311 8.399 3.466 1.00 0.00 C ATOM 644 O GLN A 56 8.173 9.599 3.231 1.00 0.00 O ATOM 645 CB GLN A 56 10.779 8.674 3.033 1.00 0.00 C ATOM 646 CG GLN A 56 12.023 8.011 2.438 1.00 0.00 C ATOM 647 CD GLN A 56 13.121 7.862 3.492 1.00 0.00 C ATOM 648 OE1 GLN A 56 12.882 7.913 4.687 1.00 0.00 O ATOM 649 NE2 GLN A 56 14.337 7.675 2.984 1.00 0.00 N ATOM 0 H GLN A 56 9.484 5.929 1.980 1.00 0.00 H new ATOM 0 HA GLN A 56 9.844 6.975 3.915 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.489 9.528 2.420 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.008 9.058 4.027 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.762 7.031 2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.393 8.607 1.604 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.468 7.642 1.973 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.138 7.564 3.606 1.00 0.00 H new ATOM 656 N VAL A 57 7.383 7.633 4.023 1.00 0.00 N ATOM 657 CA VAL A 57 6.093 8.180 4.406 1.00 0.00 C ATOM 658 C VAL A 57 5.878 7.964 5.905 1.00 0.00 C ATOM 659 O VAL A 57 6.529 8.606 6.728 1.00 0.00 O ATOM 660 CB VAL A 57 4.986 7.561 3.549 1.00 0.00 C ATOM 661 CG1 VAL A 57 3.610 8.070 3.978 1.00 0.00 C ATOM 662 CG2 VAL A 57 5.231 7.828 2.062 1.00 0.00 C ATOM 0 H VAL A 57 7.500 6.639 4.218 1.00 0.00 H new ATOM 0 HA VAL A 57 6.065 9.254 4.224 1.00 0.00 H new ATOM 0 HB VAL A 57 5.006 6.482 3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 57 2.842 7.614 3.353 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.433 7.806 5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 57 3.572 9.154 3.867 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.431 7.378 1.475 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.251 8.903 1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.186 7.393 1.767 1.00 0.00 H new ATOM 672 N HIS A 58 4.961 7.059 6.215 1.00 0.00 N ATOM 673 CA HIS A 58 4.652 6.751 7.601 1.00 0.00 C ATOM 674 C HIS A 58 3.992 5.372 7.686 1.00 0.00 C ATOM 675 O HIS A 58 4.636 4.395 8.062 1.00 0.00 O ATOM 676 CB HIS A 58 3.798 7.857 8.226 1.00 0.00 C ATOM 677 CG HIS A 58 4.387 8.451 9.483 1.00 0.00 C ATOM 678 ND1 HIS A 58 4.851 9.753 9.551 1.00 0.00 N ATOM 679 CD2 HIS A 58 4.583 7.907 10.720 1.00 0.00 C ATOM 680 CE1 HIS A 58 5.303 9.973 10.777 1.00 0.00 C ATOM 681 NE2 HIS A 58 5.136 8.827 11.498 1.00 0.00 N ATOM 0 H HIS A 58 4.422 6.529 5.530 1.00 0.00 H new ATOM 0 HA HIS A 58 5.573 6.711 8.182 1.00 0.00 H new ATOM 0 HB2 HIS A 58 3.657 8.651 7.493 1.00 0.00 H new ATOM 0 HB3 HIS A 58 2.811 7.455 8.454 1.00 0.00 H new ATOM 0 HD2 HIS A 58 4.331 6.899 11.014 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.728 10.896 11.141 1.00 0.00 H new ATOM 0 HE2 HIS A 58 5.395 8.699 12.476 1.00 0.00 H new ATOM 688 N LYS A 59 2.716 5.341 7.330 1.00 0.00 N ATOM 689 CA LYS A 59 1.962 4.099 7.362 1.00 0.00 C ATOM 690 C LYS A 59 1.309 3.869 5.998 1.00 0.00 C ATOM 691 O LYS A 59 1.345 4.744 5.133 1.00 0.00 O ATOM 692 CB LYS A 59 0.969 4.104 8.527 1.00 0.00 C ATOM 693 CG LYS A 59 0.817 2.704 9.123 1.00 0.00 C ATOM 694 CD LYS A 59 0.353 2.775 10.579 1.00 0.00 C ATOM 695 CE LYS A 59 -1.091 2.285 10.721 1.00 0.00 C ATOM 696 NZ LYS A 59 -1.156 1.128 11.640 1.00 0.00 N ATOM 0 H LYS A 59 2.186 6.155 7.018 1.00 0.00 H new ATOM 0 HA LYS A 59 2.627 3.254 7.544 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.310 4.796 9.297 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.000 4.463 8.182 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.099 2.131 8.536 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.769 2.176 9.066 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.009 2.169 11.203 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.429 3.801 10.939 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -1.720 3.092 11.097 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -1.484 2.004 9.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.142 0.808 11.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -0.572 0.354 11.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -0.800 1.408 12.576 1.00 0.00 H new ATOM 705 N VAL A 60 0.728 2.688 5.846 1.00 0.00 N ATOM 706 CA VAL A 60 0.068 2.333 4.603 1.00 0.00 C ATOM 707 C VAL A 60 -0.950 3.416 4.242 1.00 0.00 C ATOM 708 O VAL A 60 -1.026 3.845 3.092 1.00 0.00 O ATOM 709 CB VAL A 60 -0.556 0.941 4.719 1.00 0.00 C ATOM 710 CG1 VAL A 60 -1.951 0.911 4.093 1.00 0.00 C ATOM 711 CG2 VAL A 60 0.350 -0.121 4.094 1.00 0.00 C ATOM 0 H VAL A 60 0.701 1.965 6.565 1.00 0.00 H new ATOM 0 HA VAL A 60 0.791 2.283 3.789 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.660 0.709 5.779 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.372 -0.090 4.189 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.595 1.626 4.605 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.882 1.176 3.038 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.118 -1.101 4.190 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.503 0.106 3.039 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.312 -0.126 4.607 1.00 0.00 H new ATOM 721 N THR A 61 -1.709 3.827 5.248 1.00 0.00 N ATOM 722 CA THR A 61 -2.721 4.853 5.052 1.00 0.00 C ATOM 723 C THR A 61 -2.081 6.137 4.521 1.00 0.00 C ATOM 724 O THR A 61 -2.537 6.696 3.525 1.00 0.00 O ATOM 725 CB THR A 61 -3.462 5.044 6.377 1.00 0.00 C ATOM 726 OG1 THR A 61 -2.493 5.645 7.232 1.00 0.00 O ATOM 727 CG2 THR A 61 -3.791 3.717 7.060 1.00 0.00 C ATOM 0 H THR A 61 -1.644 3.469 6.201 1.00 0.00 H new ATOM 0 HA THR A 61 -3.448 4.554 4.297 1.00 0.00 H new ATOM 0 HB THR A 61 -4.384 5.599 6.201 1.00 0.00 H new ATOM 0 HG1 THR A 61 -2.890 5.806 8.114 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.316 3.910 7.995 1.00 0.00 H new ATOM 0 HG22 THR A 61 -4.424 3.118 6.405 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.868 3.176 7.267 1.00 0.00 H new ATOM 735 N GLU A 62 -1.034 6.568 5.210 1.00 0.00 N ATOM 736 CA GLU A 62 -0.328 7.777 4.821 1.00 0.00 C ATOM 737 C GLU A 62 0.352 7.580 3.465 1.00 0.00 C ATOM 738 O GLU A 62 0.189 8.397 2.561 1.00 0.00 O ATOM 739 CB GLU A 62 0.687 8.186 5.889 1.00 0.00 C ATOM 740 CG GLU A 62 0.973 9.689 5.827 1.00 0.00 C ATOM 741 CD GLU A 62 1.310 10.240 7.214 1.00 0.00 C ATOM 742 OE1 GLU A 62 2.468 10.601 7.472 1.00 0.00 O ATOM 743 OE2 GLU A 62 0.319 10.288 8.039 1.00 0.00 O ATOM 0 H GLU A 62 -0.658 6.101 6.035 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.054 8.585 4.728 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.306 7.925 6.876 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.614 7.630 5.747 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.803 9.877 5.145 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.105 10.212 5.425 1.00 0.00 H new ATOM 749 N LEU A 63 1.100 6.491 3.366 1.00 0.00 N ATOM 750 CA LEU A 63 1.805 6.176 2.135 1.00 0.00 C ATOM 751 C LEU A 63 0.795 6.031 0.995 1.00 0.00 C ATOM 752 O LEU A 63 1.094 6.363 -0.150 1.00 0.00 O ATOM 753 CB LEU A 63 2.695 4.947 2.327 1.00 0.00 C ATOM 754 CG LEU A 63 2.798 3.999 1.130 1.00 0.00 C ATOM 755 CD1 LEU A 63 4.106 3.206 1.169 1.00 0.00 C ATOM 756 CD2 LEU A 63 1.575 3.083 1.051 1.00 0.00 C ATOM 0 H LEU A 63 1.233 5.815 4.118 1.00 0.00 H new ATOM 0 HA LEU A 63 2.478 6.990 1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.699 5.286 2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.321 4.382 3.181 1.00 0.00 H new ATOM 0 HG LEU A 63 2.812 4.598 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.154 2.540 0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.950 3.895 1.142 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.147 2.617 2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.673 2.419 0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.506 2.489 1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.674 3.687 0.942 1.00 0.00 H new ATOM 767 N LEU A 64 -0.382 5.537 1.351 1.00 0.00 N ATOM 768 CA LEU A 64 -1.438 5.344 0.371 1.00 0.00 C ATOM 769 C LEU A 64 -1.758 6.682 -0.298 1.00 0.00 C ATOM 770 O LEU A 64 -1.946 6.744 -1.512 1.00 0.00 O ATOM 771 CB LEU A 64 -2.652 4.675 1.018 1.00 0.00 C ATOM 772 CG LEU A 64 -4.013 5.021 0.410 1.00 0.00 C ATOM 773 CD1 LEU A 64 -4.030 4.736 -1.093 1.00 0.00 C ATOM 774 CD2 LEU A 64 -5.143 4.295 1.143 1.00 0.00 C ATOM 0 H LEU A 64 -0.628 5.265 2.303 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.109 4.665 -0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -2.517 3.595 0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.670 4.943 2.074 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.182 6.090 0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -5.008 4.990 -1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.265 5.336 -1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.829 3.679 -1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -6.099 4.559 0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -4.992 3.218 1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -5.145 4.590 2.192 1.00 0.00 H new ATOM 785 N ASN A 65 -1.808 7.722 0.523 1.00 0.00 N ATOM 786 CA ASN A 65 -2.100 9.054 0.025 1.00 0.00 C ATOM 787 C ASN A 65 -0.938 9.537 -0.843 1.00 0.00 C ATOM 788 O ASN A 65 -1.122 10.377 -1.723 1.00 0.00 O ATOM 789 CB ASN A 65 -2.275 10.047 1.177 1.00 0.00 C ATOM 790 CG ASN A 65 -3.662 9.917 1.809 1.00 0.00 C ATOM 791 OD1 ASN A 65 -4.611 9.458 1.194 1.00 0.00 O ATOM 792 ND2 ASN A 65 -3.726 10.345 3.066 1.00 0.00 N ATOM 0 H ASN A 65 -1.651 7.668 1.529 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.024 9.003 -0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -1.509 9.871 1.933 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -2.133 11.063 0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -4.608 10.300 3.576 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -2.893 10.718 3.521 1.00 0.00 H new ATOM 798 N CYS A 66 0.235 8.985 -0.566 1.00 0.00 N ATOM 799 CA CYS A 66 1.428 9.348 -1.312 1.00 0.00 C ATOM 800 C CYS A 66 1.193 9.016 -2.786 1.00 0.00 C ATOM 801 O CYS A 66 1.443 9.844 -3.660 1.00 0.00 O ATOM 802 CB CYS A 66 2.673 8.652 -0.760 1.00 0.00 C ATOM 803 SG CYS A 66 3.965 9.890 -0.376 1.00 0.00 S ATOM 0 H CYS A 66 0.384 8.289 0.165 1.00 0.00 H new ATOM 0 HA CYS A 66 1.614 10.417 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 66 2.417 8.091 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 66 3.051 7.934 -1.488 1.00 0.00 H new ATOM 0 HG CYS A 66 5.106 9.290 -0.213 1.00 0.00 H new ATOM 808 N ALA A 67 0.715 7.801 -3.017 1.00 0.00 N ATOM 809 CA ALA A 67 0.445 7.349 -4.371 1.00 0.00 C ATOM 810 C ALA A 67 -0.637 8.233 -4.994 1.00 0.00 C ATOM 811 O ALA A 67 -0.515 8.654 -6.143 1.00 0.00 O ATOM 812 CB ALA A 67 0.047 5.871 -4.345 1.00 0.00 C ATOM 0 H ALA A 67 0.508 7.117 -2.289 1.00 0.00 H new ATOM 0 HA ALA A 67 1.338 7.436 -4.990 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.156 5.531 -5.361 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.861 5.283 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.848 5.746 -3.735 1.00 0.00 H new ATOM 818 N ARG A 68 -1.671 8.490 -4.206 1.00 0.00 N ATOM 819 CA ARG A 68 -2.775 9.316 -4.665 1.00 0.00 C ATOM 820 C ARG A 68 -2.284 10.734 -4.969 1.00 0.00 C ATOM 821 O ARG A 68 -2.458 11.231 -6.079 1.00 0.00 O ATOM 822 CB ARG A 68 -3.887 9.382 -3.617 1.00 0.00 C ATOM 823 CG ARG A 68 -4.335 7.979 -3.206 1.00 0.00 C ATOM 824 CD ARG A 68 -5.719 7.657 -3.773 1.00 0.00 C ATOM 825 NE ARG A 68 -5.644 7.514 -5.245 1.00 0.00 N ATOM 826 CZ ARG A 68 -6.588 6.912 -5.996 1.00 0.00 C ATOM 827 NH1 ARG A 68 -7.693 6.388 -5.421 1.00 0.00 N ATOM 828 NH2 ARG A 68 -6.417 6.839 -7.303 1.00 0.00 N ATOM 0 H ARG A 68 -1.767 8.141 -3.253 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.174 8.863 -5.572 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.534 9.926 -2.741 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -4.736 9.937 -4.017 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -3.613 7.244 -3.561 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -4.357 7.904 -2.119 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -6.097 6.736 -3.329 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -6.421 8.449 -3.512 1.00 0.00 H new ATOM 0 HE ARG A 68 -4.826 7.895 -5.721 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -7.818 6.446 -4.410 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -8.402 5.934 -5.998 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -5.580 7.235 -7.731 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -7.122 6.387 -7.885 1.00 0.00 H new