USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=12 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= -20.5! C(o=-24!,f=-26!) USER MOD Set 1.2: A 51 MET CE :methyl 176:sc= -3.3 (180deg=-3.32!) USER MOD Set 2.1: A 40 SER OG : rot 180:sc= -0.863 USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -2.32 K(o=-2.3,f=-5.8!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.26! USER MOD Single : A 30 ASN : amide:sc= -0.0759 K(o=-0.076,f=-1.1) USER MOD Single : A 31 HIS : no HD1:sc= -0.61 X(o=-0.61,f=-0.29) USER MOD Single : A 34 SER OG : rot -46:sc= 0.386 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HE2:sc= -3.77! C(o=-3.8!,f=-3.7!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=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= -0.28 X(o=-0.28,f=0) USER MOD Single : A 52 MET CE :methyl -130:sc= -4.27 (180deg=-10.4!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0145 K(o=-0.014,f=-0.59) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=-0.0081) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.129 K(o=-0.13,f=-0.96) USER MOD Single : A 66 CYS SG : rot -160:sc= -0.601 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 8.947 -3.704 -7.115 1.00 0.00 N ATOM 2 CA LEU A 15 8.132 -4.792 -7.622 1.00 0.00 C ATOM 3 C LEU A 15 7.066 -5.154 -6.585 1.00 0.00 C ATOM 4 O LEU A 15 5.901 -4.790 -6.735 1.00 0.00 O ATOM 5 CB LEU A 15 9.011 -5.974 -8.036 1.00 0.00 C ATOM 6 CG LEU A 15 9.437 -6.012 -9.506 1.00 0.00 C ATOM 7 CD1 LEU A 15 8.220 -6.123 -10.425 1.00 0.00 C ATOM 8 CD2 LEU A 15 10.310 -4.804 -9.854 1.00 0.00 C ATOM 0 HA LEU A 15 7.607 -4.482 -8.526 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.909 -5.967 -7.418 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.476 -6.896 -7.810 1.00 0.00 H new ATOM 0 HG LEU A 15 10.043 -6.904 -9.665 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.550 -6.148 -11.464 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.673 -7.037 -10.196 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.569 -5.263 -10.272 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.599 -4.855 -10.904 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.749 -3.886 -9.676 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.204 -4.810 -9.231 1.00 0.00 H new ATOM 19 N ARG A 16 7.504 -5.864 -5.557 1.00 0.00 N ATOM 20 CA ARG A 16 6.603 -6.279 -4.495 1.00 0.00 C ATOM 21 C ARG A 16 5.905 -5.060 -3.885 1.00 0.00 C ATOM 22 O ARG A 16 4.684 -5.050 -3.732 1.00 0.00 O ATOM 23 CB ARG A 16 7.355 -7.031 -3.396 1.00 0.00 C ATOM 24 CG ARG A 16 6.652 -8.344 -3.050 1.00 0.00 C ATOM 25 CD ARG A 16 7.549 -9.545 -3.360 1.00 0.00 C ATOM 26 NE ARG A 16 7.141 -10.707 -2.541 1.00 0.00 N ATOM 27 CZ ARG A 16 7.431 -11.990 -2.848 1.00 0.00 C ATOM 28 NH1 ARG A 16 8.137 -12.284 -3.960 1.00 0.00 N ATOM 29 NH2 ARG A 16 7.017 -12.950 -2.043 1.00 0.00 N ATOM 0 H ARG A 16 8.472 -6.163 -5.436 1.00 0.00 H new ATOM 0 HA ARG A 16 5.861 -6.947 -4.932 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.375 -7.236 -3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.425 -6.406 -2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.383 -8.349 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.724 -8.423 -3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.483 -9.795 -4.419 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.590 -9.294 -3.156 1.00 0.00 H new ATOM 0 HE ARG A 16 6.607 -10.528 -1.691 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.455 -11.535 -4.575 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.352 -13.255 -4.185 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.486 -12.718 -1.203 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.228 -13.924 -2.260 1.00 0.00 H new ATOM 39 N GLU A 17 6.712 -4.063 -3.553 1.00 0.00 N ATOM 40 CA GLU A 17 6.188 -2.842 -2.963 1.00 0.00 C ATOM 41 C GLU A 17 5.309 -2.100 -3.972 1.00 0.00 C ATOM 42 O GLU A 17 4.158 -1.781 -3.681 1.00 0.00 O ATOM 43 CB GLU A 17 7.321 -1.946 -2.460 1.00 0.00 C ATOM 44 CG GLU A 17 7.879 -2.462 -1.131 1.00 0.00 C ATOM 45 CD GLU A 17 8.896 -3.583 -1.362 1.00 0.00 C ATOM 46 OE1 GLU A 17 10.041 -3.309 -1.753 1.00 0.00 O ATOM 47 OE2 GLU A 17 8.461 -4.772 -1.119 1.00 0.00 O ATOM 0 H GLU A 17 7.724 -4.075 -3.681 1.00 0.00 H new ATOM 0 HA GLU A 17 5.574 -3.111 -2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.118 -1.909 -3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.955 -0.927 -2.334 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.352 -1.643 -0.588 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.063 -2.829 -0.508 1.00 0.00 H new ATOM 53 N ARG A 18 5.887 -1.846 -5.137 1.00 0.00 N ATOM 54 CA ARG A 18 5.170 -1.147 -6.190 1.00 0.00 C ATOM 55 C ARG A 18 3.891 -1.903 -6.554 1.00 0.00 C ATOM 56 O ARG A 18 2.882 -1.291 -6.901 1.00 0.00 O ATOM 57 CB ARG A 18 6.039 -0.997 -7.441 1.00 0.00 C ATOM 58 CG ARG A 18 5.990 0.435 -7.974 1.00 0.00 C ATOM 59 CD ARG A 18 7.400 0.994 -8.174 1.00 0.00 C ATOM 60 NE ARG A 18 7.413 1.940 -9.314 1.00 0.00 N ATOM 61 CZ ARG A 18 7.293 1.569 -10.606 1.00 0.00 C ATOM 62 NH1 ARG A 18 7.148 0.267 -10.935 1.00 0.00 N ATOM 63 NH2 ARG A 18 7.318 2.499 -11.543 1.00 0.00 N ATOM 0 H ARG A 18 6.843 -2.111 -5.375 1.00 0.00 H new ATOM 0 HA ARG A 18 4.916 -0.155 -5.816 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.069 -1.267 -7.207 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.696 -1.687 -8.211 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.449 0.456 -8.920 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.440 1.067 -7.278 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.732 1.500 -7.267 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.100 0.179 -8.359 1.00 0.00 H new ATOM 0 HE ARG A 18 7.519 2.934 -9.110 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.129 -0.445 -10.204 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.058 -0.005 -11.914 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.427 3.480 -11.285 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.229 2.237 -12.525 1.00 0.00 H new ATOM 73 N GLN A 19 3.974 -3.222 -6.463 1.00 0.00 N ATOM 74 CA GLN A 19 2.835 -4.067 -6.776 1.00 0.00 C ATOM 75 C GLN A 19 1.689 -3.801 -5.800 1.00 0.00 C ATOM 76 O GLN A 19 0.564 -3.527 -6.216 1.00 0.00 O ATOM 77 CB GLN A 19 3.231 -5.546 -6.768 1.00 0.00 C ATOM 78 CG GLN A 19 2.021 -6.435 -6.475 1.00 0.00 C ATOM 79 CD GLN A 19 0.906 -6.199 -7.497 1.00 0.00 C ATOM 80 OE1 GLN A 19 -0.119 -5.603 -7.209 1.00 0.00 O ATOM 81 NE2 GLN A 19 1.163 -6.697 -8.702 1.00 0.00 N ATOM 0 H GLN A 19 4.813 -3.726 -6.177 1.00 0.00 H new ATOM 0 HA GLN A 19 2.492 -3.821 -7.781 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.661 -5.816 -7.733 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.002 -5.716 -6.017 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.322 -7.483 -6.495 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.649 -6.229 -5.471 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.042 -7.185 -8.875 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.482 -6.591 -9.454 1.00 0.00 H new ATOM 88 N VAL A 20 2.013 -3.888 -4.518 1.00 0.00 N ATOM 89 CA VAL A 20 1.025 -3.658 -3.478 1.00 0.00 C ATOM 90 C VAL A 20 0.618 -2.184 -3.484 1.00 0.00 C ATOM 91 O VAL A 20 -0.568 -1.864 -3.508 1.00 0.00 O ATOM 92 CB VAL A 20 1.571 -4.125 -2.126 1.00 0.00 C ATOM 93 CG1 VAL A 20 0.451 -4.221 -1.087 1.00 0.00 C ATOM 94 CG2 VAL A 20 2.309 -5.457 -2.262 1.00 0.00 C ATOM 0 H VAL A 20 2.947 -4.115 -4.176 1.00 0.00 H new ATOM 0 HA VAL A 20 0.125 -4.243 -3.669 1.00 0.00 H new ATOM 0 HB VAL A 20 2.288 -3.381 -1.779 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.865 -4.555 -0.136 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.011 -3.242 -0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.300 -4.935 -1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.686 -5.765 -1.287 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.624 -6.215 -2.642 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.143 -5.342 -2.954 1.00 0.00 H new ATOM 104 N LEU A 21 1.628 -1.324 -3.458 1.00 0.00 N ATOM 105 CA LEU A 21 1.390 0.108 -3.460 1.00 0.00 C ATOM 106 C LEU A 21 0.459 0.465 -4.621 1.00 0.00 C ATOM 107 O LEU A 21 -0.225 1.487 -4.580 1.00 0.00 O ATOM 108 CB LEU A 21 2.715 0.871 -3.478 1.00 0.00 C ATOM 109 CG LEU A 21 2.614 2.396 -3.397 1.00 0.00 C ATOM 110 CD1 LEU A 21 1.743 2.825 -2.214 1.00 0.00 C ATOM 111 CD2 LEU A 21 4.002 3.037 -3.349 1.00 0.00 C ATOM 0 H LEU A 21 2.612 -1.593 -3.435 1.00 0.00 H new ATOM 0 HA LEU A 21 0.886 0.411 -2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.323 0.522 -2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.249 0.610 -4.392 1.00 0.00 H new ATOM 0 HG LEU A 21 2.126 2.754 -4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.687 3.913 -2.179 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.740 2.414 -2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.180 2.454 -1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.900 4.121 -3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.539 2.676 -2.472 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.557 2.772 -4.249 1.00 0.00 H new ATOM 122 N LYS A 22 0.464 -0.395 -5.627 1.00 0.00 N ATOM 123 CA LYS A 22 -0.371 -0.183 -6.798 1.00 0.00 C ATOM 124 C LYS A 22 -1.839 -0.378 -6.413 1.00 0.00 C ATOM 125 O LYS A 22 -2.667 0.501 -6.646 1.00 0.00 O ATOM 126 CB LYS A 22 0.087 -1.078 -7.952 1.00 0.00 C ATOM 127 CG LYS A 22 0.748 -0.251 -9.057 1.00 0.00 C ATOM 128 CD LYS A 22 1.328 -1.158 -10.145 1.00 0.00 C ATOM 129 CE LYS A 22 0.213 -1.853 -10.931 1.00 0.00 C ATOM 130 NZ LYS A 22 0.449 -1.726 -12.386 1.00 0.00 N ATOM 0 H LYS A 22 1.033 -1.241 -5.657 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.269 0.840 -7.159 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.790 -1.824 -7.582 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.767 -1.619 -8.359 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.017 0.428 -9.496 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.540 0.365 -8.631 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.944 -0.569 -10.824 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.979 -1.906 -9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.167 -2.906 -10.655 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.750 -1.413 -10.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.316 -2.203 -12.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.470 -0.720 -12.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.359 -2.166 -12.630 1.00 0.00 H new ATOM 139 N LEU A 23 -2.117 -1.535 -5.830 1.00 0.00 N ATOM 140 CA LEU A 23 -3.470 -1.857 -5.412 1.00 0.00 C ATOM 141 C LEU A 23 -3.819 -1.045 -4.162 1.00 0.00 C ATOM 142 O LEU A 23 -4.939 -0.554 -4.029 1.00 0.00 O ATOM 143 CB LEU A 23 -3.630 -3.368 -5.228 1.00 0.00 C ATOM 144 CG LEU A 23 -2.877 -3.983 -4.047 1.00 0.00 C ATOM 145 CD1 LEU A 23 -3.848 -4.429 -2.951 1.00 0.00 C ATOM 146 CD2 LEU A 23 -1.970 -5.125 -4.509 1.00 0.00 C ATOM 0 H LEU A 23 -1.427 -2.261 -5.637 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.185 -1.577 -6.186 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.691 -3.590 -5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.299 -3.862 -6.141 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.234 -3.216 -3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.288 -4.863 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.415 -3.569 -2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.534 -5.174 -3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.447 -5.544 -3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.573 -5.901 -4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.243 -4.745 -5.227 1.00 0.00 H new ATOM 157 N ILE A 24 -2.839 -0.929 -3.278 1.00 0.00 N ATOM 158 CA ILE A 24 -3.027 -0.186 -2.045 1.00 0.00 C ATOM 159 C ILE A 24 -3.606 1.193 -2.368 1.00 0.00 C ATOM 160 O ILE A 24 -4.485 1.684 -1.662 1.00 0.00 O ATOM 161 CB ILE A 24 -1.724 -0.134 -1.245 1.00 0.00 C ATOM 162 CG1 ILE A 24 -1.972 -0.459 0.230 1.00 0.00 C ATOM 163 CG2 ILE A 24 -1.024 1.214 -1.425 1.00 0.00 C ATOM 164 CD1 ILE A 24 -0.654 -0.537 1.003 1.00 0.00 C ATOM 0 H ILE A 24 -1.912 -1.338 -3.392 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.748 -0.692 -1.403 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.053 -0.900 -1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.612 0.305 0.672 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.503 -1.407 0.313 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.101 1.225 -0.846 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.793 1.366 -2.479 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.679 2.013 -1.078 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.858 -0.769 2.048 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.026 -1.318 0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.137 0.420 0.938 1.00 0.00 H new ATOM 175 N ASP A 25 -3.087 1.781 -3.438 1.00 0.00 N ATOM 176 CA ASP A 25 -3.541 3.093 -3.864 1.00 0.00 C ATOM 177 C ASP A 25 -5.010 3.010 -4.279 1.00 0.00 C ATOM 178 O ASP A 25 -5.808 3.881 -3.935 1.00 0.00 O ATOM 179 CB ASP A 25 -2.737 3.590 -5.066 1.00 0.00 C ATOM 180 CG ASP A 25 -3.269 4.868 -5.717 1.00 0.00 C ATOM 181 OD1 ASP A 25 -3.870 5.724 -5.049 1.00 0.00 O ATOM 182 OD2 ASP A 25 -3.043 4.970 -6.983 1.00 0.00 O ATOM 0 H ASP A 25 -2.357 1.372 -4.021 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.407 3.783 -3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.708 3.763 -4.749 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.711 2.801 -5.818 1.00 0.00 H new ATOM 187 N GLU A 26 -5.325 1.955 -5.016 1.00 0.00 N ATOM 188 CA GLU A 26 -6.685 1.746 -5.483 1.00 0.00 C ATOM 189 C GLU A 26 -7.591 1.344 -4.318 1.00 0.00 C ATOM 190 O GLU A 26 -8.802 1.210 -4.486 1.00 0.00 O ATOM 191 CB GLU A 26 -6.728 0.699 -6.598 1.00 0.00 C ATOM 192 CG GLU A 26 -8.018 0.817 -7.412 1.00 0.00 C ATOM 193 CD GLU A 26 -8.659 -0.556 -7.627 1.00 0.00 C ATOM 194 OE1 GLU A 26 -8.822 -1.320 -6.665 1.00 0.00 O ATOM 195 OE2 GLU A 26 -8.992 -0.819 -8.845 1.00 0.00 O ATOM 0 H GLU A 26 -4.661 1.235 -5.301 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.054 2.684 -5.897 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.867 0.826 -7.254 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.656 -0.300 -6.167 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -8.719 1.473 -6.896 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.803 1.277 -8.377 1.00 0.00 H new ATOM 201 N GLY A 27 -6.969 1.162 -3.163 1.00 0.00 N ATOM 202 CA GLY A 27 -7.704 0.778 -1.969 1.00 0.00 C ATOM 203 C GLY A 27 -8.007 -0.722 -1.971 1.00 0.00 C ATOM 204 O GLY A 27 -8.623 -1.234 -2.906 1.00 0.00 O ATOM 0 H GLY A 27 -5.964 1.273 -3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.124 1.034 -1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.636 1.341 -1.914 1.00 0.00 H new ATOM 208 N TYR A 28 -7.563 -1.384 -0.914 1.00 0.00 N ATOM 209 CA TYR A 28 -7.779 -2.815 -0.782 1.00 0.00 C ATOM 210 C TYR A 28 -7.830 -3.228 0.691 1.00 0.00 C ATOM 211 O TYR A 28 -8.726 -3.965 1.102 1.00 0.00 O ATOM 212 CB TYR A 28 -6.575 -3.486 -1.447 1.00 0.00 C ATOM 213 CG TYR A 28 -6.794 -3.835 -2.920 1.00 0.00 C ATOM 214 CD1 TYR A 28 -6.782 -2.840 -3.875 1.00 0.00 C ATOM 215 CD2 TYR A 28 -7.000 -5.148 -3.295 1.00 0.00 C ATOM 216 CE1 TYR A 28 -6.987 -3.169 -5.262 1.00 0.00 C ATOM 217 CE2 TYR A 28 -7.204 -5.477 -4.681 1.00 0.00 C ATOM 218 CZ TYR A 28 -7.188 -4.470 -5.597 1.00 0.00 C ATOM 219 OH TYR A 28 -7.381 -4.781 -6.907 1.00 0.00 O ATOM 0 H TYR A 28 -7.054 -0.956 -0.140 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.725 -3.105 -1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.712 -2.825 -1.365 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.332 -4.397 -0.900 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.619 -1.813 -3.582 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.008 -5.928 -2.548 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.981 -2.399 -6.019 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.366 -6.500 -4.988 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.511 -5.748 -6.998 1.00 0.00 H new ATOM 228 N THR A 29 -6.857 -2.736 1.443 1.00 0.00 N ATOM 229 CA THR A 29 -6.780 -3.046 2.861 1.00 0.00 C ATOM 230 C THR A 29 -6.061 -4.378 3.078 1.00 0.00 C ATOM 231 O THR A 29 -6.129 -5.270 2.234 1.00 0.00 O ATOM 232 CB THR A 29 -8.202 -3.023 3.428 1.00 0.00 C ATOM 233 OG1 THR A 29 -8.849 -1.982 2.701 1.00 0.00 O ATOM 234 CG2 THR A 29 -8.245 -2.546 4.881 1.00 0.00 C ATOM 0 H THR A 29 -6.116 -2.126 1.098 1.00 0.00 H new ATOM 0 HA THR A 29 -6.189 -2.303 3.396 1.00 0.00 H new ATOM 0 HB THR A 29 -8.636 -4.021 3.361 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.777 -1.899 3.004 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.276 -2.548 5.234 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.647 -3.214 5.501 1.00 0.00 H new ATOM 0 HG23 THR A 29 -7.842 -1.535 4.944 1.00 0.00 H new ATOM 242 N ASN A 30 -5.385 -4.470 4.214 1.00 0.00 N ATOM 243 CA ASN A 30 -4.653 -5.678 4.552 1.00 0.00 C ATOM 244 C ASN A 30 -5.507 -6.900 4.212 1.00 0.00 C ATOM 245 O ASN A 30 -4.978 -7.963 3.892 1.00 0.00 O ATOM 246 CB ASN A 30 -4.333 -5.728 6.049 1.00 0.00 C ATOM 247 CG ASN A 30 -3.714 -4.411 6.521 1.00 0.00 C ATOM 248 OD1 ASN A 30 -4.399 -3.457 6.850 1.00 0.00 O ATOM 249 ND2 ASN A 30 -2.383 -4.413 6.535 1.00 0.00 N ATOM 0 H ASN A 30 -5.329 -3.728 4.911 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.723 -5.678 3.983 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.244 -5.929 6.613 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.646 -6.550 6.251 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.875 -3.581 6.834 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.871 -5.247 6.247 1.00 0.00 H new ATOM 255 N HIS A 31 -6.816 -6.709 4.293 1.00 0.00 N ATOM 256 CA HIS A 31 -7.749 -7.782 3.997 1.00 0.00 C ATOM 257 C HIS A 31 -7.879 -7.947 2.482 1.00 0.00 C ATOM 258 O HIS A 31 -7.893 -9.067 1.974 1.00 0.00 O ATOM 259 CB HIS A 31 -9.095 -7.537 4.684 1.00 0.00 C ATOM 260 CG HIS A 31 -9.363 -8.452 5.855 1.00 0.00 C ATOM 261 ND1 HIS A 31 -10.350 -8.201 6.792 1.00 0.00 N ATOM 262 CD2 HIS A 31 -8.763 -9.618 6.230 1.00 0.00 C ATOM 263 CE1 HIS A 31 -10.336 -9.178 7.686 1.00 0.00 C ATOM 264 NE2 HIS A 31 -9.351 -10.056 7.337 1.00 0.00 N ATOM 0 H HIS A 31 -7.252 -5.826 4.560 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.367 -8.721 4.398 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.133 -6.503 5.028 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.893 -7.659 3.951 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.948 -10.103 5.714 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.990 -9.265 8.541 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.107 -10.908 7.843 1.00 0.00 H new ATOM 271 N GLY A 32 -7.971 -6.813 1.802 1.00 0.00 N ATOM 272 CA GLY A 32 -8.099 -6.818 0.354 1.00 0.00 C ATOM 273 C GLY A 32 -6.794 -7.258 -0.310 1.00 0.00 C ATOM 274 O GLY A 32 -6.798 -8.123 -1.185 1.00 0.00 O ATOM 0 H GLY A 32 -7.959 -5.886 2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.906 -7.489 0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.370 -5.821 0.006 1.00 0.00 H new ATOM 278 N ILE A 33 -5.705 -6.645 0.132 1.00 0.00 N ATOM 279 CA ILE A 33 -4.394 -6.964 -0.409 1.00 0.00 C ATOM 280 C ILE A 33 -4.171 -8.475 -0.338 1.00 0.00 C ATOM 281 O ILE A 33 -3.795 -9.098 -1.328 1.00 0.00 O ATOM 282 CB ILE A 33 -3.310 -6.146 0.297 1.00 0.00 C ATOM 283 CG1 ILE A 33 -3.685 -4.663 0.343 1.00 0.00 C ATOM 284 CG2 ILE A 33 -1.945 -6.374 -0.351 1.00 0.00 C ATOM 285 CD1 ILE A 33 -2.447 -3.794 0.584 1.00 0.00 C ATOM 0 H ILE A 33 -5.704 -5.929 0.859 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.337 -6.684 -1.461 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.238 -6.490 1.329 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.160 -4.375 -0.595 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.414 -4.492 1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.192 -5.782 0.169 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.684 -7.430 -0.287 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.984 -6.073 -1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.739 -2.744 0.613 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.989 -4.069 1.534 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.731 -3.949 -0.223 1.00 0.00 H new ATOM 296 N SER A 34 -4.413 -9.021 0.846 1.00 0.00 N ATOM 297 CA SER A 34 -4.243 -10.447 1.061 1.00 0.00 C ATOM 298 C SER A 34 -5.260 -11.228 0.224 1.00 0.00 C ATOM 299 O SER A 34 -4.968 -12.325 -0.249 1.00 0.00 O ATOM 300 CB SER A 34 -4.391 -10.803 2.542 1.00 0.00 C ATOM 301 OG SER A 34 -5.756 -10.951 2.922 1.00 0.00 O ATOM 0 H SER A 34 -4.725 -8.500 1.666 1.00 0.00 H new ATOM 0 HA SER A 34 -3.236 -10.722 0.748 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.855 -11.730 2.747 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.928 -10.026 3.150 1.00 0.00 H new ATOM 0 HG SER A 34 -6.278 -10.203 2.563 1.00 0.00 H new ATOM 306 N GLU A 35 -6.432 -10.631 0.068 1.00 0.00 N ATOM 307 CA GLU A 35 -7.494 -11.255 -0.703 1.00 0.00 C ATOM 308 C GLU A 35 -7.121 -11.289 -2.187 1.00 0.00 C ATOM 309 O GLU A 35 -7.542 -12.188 -2.915 1.00 0.00 O ATOM 310 CB GLU A 35 -8.825 -10.533 -0.488 1.00 0.00 C ATOM 311 CG GLU A 35 -9.989 -11.352 -1.051 1.00 0.00 C ATOM 312 CD GLU A 35 -10.465 -10.781 -2.388 1.00 0.00 C ATOM 313 OE1 GLU A 35 -10.260 -9.589 -2.662 1.00 0.00 O ATOM 314 OE2 GLU A 35 -11.066 -11.623 -3.158 1.00 0.00 O ATOM 0 H GLU A 35 -6.670 -9.721 0.463 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.616 -12.281 -0.355 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.980 -10.358 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.795 -9.556 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.678 -12.388 -1.184 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.814 -11.355 -0.339 1.00 0.00 H new ATOM 320 N LYS A 36 -6.337 -10.302 -2.591 1.00 0.00 N ATOM 321 CA LYS A 36 -5.904 -10.207 -3.975 1.00 0.00 C ATOM 322 C LYS A 36 -4.578 -10.951 -4.140 1.00 0.00 C ATOM 323 O LYS A 36 -4.454 -11.825 -4.998 1.00 0.00 O ATOM 324 CB LYS A 36 -5.849 -8.745 -4.421 1.00 0.00 C ATOM 325 CG LYS A 36 -5.206 -8.618 -5.803 1.00 0.00 C ATOM 326 CD LYS A 36 -4.143 -7.517 -5.814 1.00 0.00 C ATOM 327 CE LYS A 36 -3.199 -7.677 -7.007 1.00 0.00 C ATOM 328 NZ LYS A 36 -3.901 -7.358 -8.269 1.00 0.00 N ATOM 0 H LYS A 36 -5.989 -9.560 -1.984 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.626 -10.689 -4.634 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.857 -8.330 -4.445 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.281 -8.161 -3.697 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.753 -9.568 -6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.972 -8.396 -6.546 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.626 -6.541 -5.857 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.571 -7.550 -4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.337 -7.020 -6.887 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.819 -8.698 -7.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.246 -7.472 -9.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.709 -8.002 -8.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.242 -6.376 -8.238 1.00 0.00 H new ATOM 337 N LEU A 37 -3.617 -10.576 -3.308 1.00 0.00 N ATOM 338 CA LEU A 37 -2.304 -11.197 -3.352 1.00 0.00 C ATOM 339 C LEU A 37 -2.392 -12.608 -2.767 1.00 0.00 C ATOM 340 O LEU A 37 -2.039 -13.582 -3.430 1.00 0.00 O ATOM 341 CB LEU A 37 -1.268 -10.307 -2.661 1.00 0.00 C ATOM 342 CG LEU A 37 -0.460 -9.384 -3.577 1.00 0.00 C ATOM 343 CD1 LEU A 37 -1.301 -8.919 -4.766 1.00 0.00 C ATOM 344 CD2 LEU A 37 0.122 -8.207 -2.790 1.00 0.00 C ATOM 0 H LEU A 37 -3.722 -9.850 -2.599 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.965 -11.300 -4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.781 -9.693 -1.921 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.573 -10.947 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 37 0.380 -9.950 -3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.703 -8.265 -5.401 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.627 -9.785 -5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.174 -8.375 -4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.692 -7.566 -3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.689 -7.633 -2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.778 -8.583 -2.005 1.00 0.00 H new ATOM 355 N HIS A 38 -2.864 -12.673 -1.530 1.00 0.00 N ATOM 356 CA HIS A 38 -3.001 -13.949 -0.849 1.00 0.00 C ATOM 357 C HIS A 38 -3.014 -13.722 0.664 1.00 0.00 C ATOM 358 O HIS A 38 -2.490 -12.720 1.151 1.00 0.00 O ATOM 359 CB HIS A 38 -1.910 -14.923 -1.293 1.00 0.00 C ATOM 360 CG HIS A 38 -0.550 -14.289 -1.457 1.00 0.00 C ATOM 361 ND1 HIS A 38 0.022 -13.482 -0.489 1.00 0.00 N ATOM 362 CD2 HIS A 38 0.346 -14.353 -2.484 1.00 0.00 C ATOM 363 CE1 HIS A 38 1.209 -13.082 -0.924 1.00 0.00 C ATOM 364 NE2 HIS A 38 1.407 -13.623 -2.160 1.00 0.00 N ATOM 0 H HIS A 38 -3.156 -11.863 -0.983 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.950 -14.411 -1.122 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.838 -15.729 -0.563 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.205 -15.376 -2.240 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -0.398 -13.236 0.407 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.215 -14.904 -3.404 1.00 0.00 H new ATOM 0 HE1 HIS A 38 1.897 -12.441 -0.393 1.00 0.00 H new ATOM 371 N ILE A 39 -3.618 -14.670 1.368 1.00 0.00 N ATOM 372 CA ILE A 39 -3.704 -14.588 2.816 1.00 0.00 C ATOM 373 C ILE A 39 -2.293 -14.553 3.406 1.00 0.00 C ATOM 374 O ILE A 39 -1.613 -15.578 3.459 1.00 0.00 O ATOM 375 CB ILE A 39 -4.574 -15.719 3.365 1.00 0.00 C ATOM 376 CG1 ILE A 39 -4.909 -15.487 4.840 1.00 0.00 C ATOM 377 CG2 ILE A 39 -3.913 -17.080 3.135 1.00 0.00 C ATOM 378 CD1 ILE A 39 -6.132 -14.579 4.988 1.00 0.00 C ATOM 0 H ILE A 39 -4.052 -15.499 0.961 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.197 -13.664 3.117 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.516 -15.721 2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.100 -16.443 5.328 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.054 -15.037 5.344 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.552 -17.867 3.535 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.768 -17.238 2.066 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.947 -17.105 3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.349 -14.430 6.046 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.929 -13.616 4.520 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.991 -15.044 4.504 1.00 0.00 H new ATOM 389 N SER A 40 -1.894 -13.366 3.835 1.00 0.00 N ATOM 390 CA SER A 40 -0.576 -13.184 4.419 1.00 0.00 C ATOM 391 C SER A 40 -0.389 -11.728 4.848 1.00 0.00 C ATOM 392 O SER A 40 0.614 -11.101 4.509 1.00 0.00 O ATOM 393 CB SER A 40 0.524 -13.595 3.437 1.00 0.00 C ATOM 394 OG SER A 40 1.713 -14.001 4.107 1.00 0.00 O ATOM 0 H SER A 40 -2.461 -12.519 3.790 1.00 0.00 H new ATOM 0 HA SER A 40 -0.500 -13.826 5.296 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.164 -14.411 2.811 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.749 -12.760 2.774 1.00 0.00 H new ATOM 0 HG SER A 40 2.390 -14.257 3.446 1.00 0.00 H new ATOM 399 N ILE A 41 -1.370 -11.231 5.588 1.00 0.00 N ATOM 400 CA ILE A 41 -1.326 -9.860 6.066 1.00 0.00 C ATOM 401 C ILE A 41 0.056 -9.575 6.658 1.00 0.00 C ATOM 402 O ILE A 41 0.546 -8.450 6.585 1.00 0.00 O ATOM 403 CB ILE A 41 -2.478 -9.594 7.038 1.00 0.00 C ATOM 404 CG1 ILE A 41 -3.807 -9.470 6.290 1.00 0.00 C ATOM 405 CG2 ILE A 41 -2.191 -8.366 7.904 1.00 0.00 C ATOM 406 CD1 ILE A 41 -4.897 -8.902 7.201 1.00 0.00 C ATOM 0 H ILE A 41 -2.200 -11.754 5.868 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.469 -9.164 5.240 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.564 -10.448 7.709 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.681 -8.824 5.421 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.112 -10.448 5.918 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.025 -8.199 8.586 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.280 -8.531 8.479 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.064 -7.492 7.265 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.831 -8.824 6.645 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -5.038 -9.563 8.056 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.600 -7.914 7.552 1.00 0.00 H new ATOM 417 N LYS A 42 0.645 -10.615 7.231 1.00 0.00 N ATOM 418 CA LYS A 42 1.961 -10.490 7.836 1.00 0.00 C ATOM 419 C LYS A 42 2.986 -10.160 6.750 1.00 0.00 C ATOM 420 O LYS A 42 3.793 -9.247 6.911 1.00 0.00 O ATOM 421 CB LYS A 42 2.300 -11.746 8.642 1.00 0.00 C ATOM 422 CG LYS A 42 3.162 -11.400 9.858 1.00 0.00 C ATOM 423 CD LYS A 42 3.178 -12.550 10.864 1.00 0.00 C ATOM 424 CE LYS A 42 2.983 -12.034 12.291 1.00 0.00 C ATOM 425 NZ LYS A 42 4.091 -12.485 13.163 1.00 0.00 N ATOM 0 H LYS A 42 0.235 -11.547 7.289 1.00 0.00 H new ATOM 0 HA LYS A 42 1.977 -9.667 8.550 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.381 -12.232 8.970 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.828 -12.458 8.008 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.180 -11.180 9.536 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.777 -10.499 10.336 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.389 -13.262 10.620 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.124 -13.086 10.794 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.936 -10.945 12.287 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.033 -12.392 12.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.942 -12.126 14.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.117 -13.525 13.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.993 -12.122 12.794 1.00 0.00 H new ATOM 434 N THR A 43 2.923 -10.924 5.668 1.00 0.00 N ATOM 435 CA THR A 43 3.836 -10.723 4.556 1.00 0.00 C ATOM 436 C THR A 43 3.745 -9.285 4.044 1.00 0.00 C ATOM 437 O THR A 43 4.748 -8.704 3.632 1.00 0.00 O ATOM 438 CB THR A 43 3.517 -11.771 3.488 1.00 0.00 C ATOM 439 OG1 THR A 43 4.378 -12.861 3.801 1.00 0.00 O ATOM 440 CG2 THR A 43 3.960 -11.334 2.090 1.00 0.00 C ATOM 0 H THR A 43 2.254 -11.683 5.539 1.00 0.00 H new ATOM 0 HA THR A 43 4.872 -10.858 4.865 1.00 0.00 H new ATOM 0 HB THR A 43 2.445 -11.970 3.484 1.00 0.00 H new ATOM 0 HG1 THR A 43 4.235 -13.586 3.158 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.711 -12.113 1.369 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.448 -10.411 1.818 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.037 -11.167 2.085 1.00 0.00 H new ATOM 448 N VAL A 44 2.533 -8.751 4.085 1.00 0.00 N ATOM 449 CA VAL A 44 2.299 -7.391 3.630 1.00 0.00 C ATOM 450 C VAL A 44 3.079 -6.419 4.516 1.00 0.00 C ATOM 451 O VAL A 44 3.691 -5.475 4.019 1.00 0.00 O ATOM 452 CB VAL A 44 0.797 -7.100 3.603 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.523 -5.610 3.817 1.00 0.00 C ATOM 454 CG2 VAL A 44 0.166 -7.593 2.299 1.00 0.00 C ATOM 0 H VAL A 44 1.703 -9.236 4.426 1.00 0.00 H new ATOM 0 HA VAL A 44 2.661 -7.263 2.610 1.00 0.00 H new ATOM 0 HB VAL A 44 0.335 -7.646 4.425 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.552 -5.431 3.793 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.921 -5.302 4.784 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.004 -5.034 3.026 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.902 -7.374 2.306 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.635 -7.088 1.454 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.315 -8.669 2.207 1.00 0.00 H new ATOM 464 N GLU A 45 3.034 -6.684 5.813 1.00 0.00 N ATOM 465 CA GLU A 45 3.730 -5.844 6.774 1.00 0.00 C ATOM 466 C GLU A 45 5.199 -5.688 6.375 1.00 0.00 C ATOM 467 O GLU A 45 5.792 -4.629 6.579 1.00 0.00 O ATOM 468 CB GLU A 45 3.603 -6.409 8.190 1.00 0.00 C ATOM 469 CG GLU A 45 2.248 -6.048 8.805 1.00 0.00 C ATOM 470 CD GLU A 45 2.168 -4.551 9.114 1.00 0.00 C ATOM 471 OE1 GLU A 45 2.802 -4.082 10.072 1.00 0.00 O ATOM 472 OE2 GLU A 45 1.418 -3.870 8.319 1.00 0.00 O ATOM 0 H GLU A 45 2.526 -7.469 6.222 1.00 0.00 H new ATOM 0 HA GLU A 45 3.265 -4.858 6.770 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.718 -7.493 8.165 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.406 -6.018 8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.448 -6.325 8.119 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.096 -6.621 9.720 1.00 0.00 H new ATOM 478 N THR A 46 5.745 -6.759 5.817 1.00 0.00 N ATOM 479 CA THR A 46 7.133 -6.753 5.388 1.00 0.00 C ATOM 480 C THR A 46 7.341 -5.735 4.265 1.00 0.00 C ATOM 481 O THR A 46 8.238 -4.896 4.342 1.00 0.00 O ATOM 482 CB THR A 46 7.509 -8.182 4.992 1.00 0.00 C ATOM 483 OG1 THR A 46 7.351 -8.929 6.193 1.00 0.00 O ATOM 484 CG2 THR A 46 8.997 -8.324 4.657 1.00 0.00 C ATOM 0 H THR A 46 5.251 -7.636 5.652 1.00 0.00 H new ATOM 0 HA THR A 46 7.796 -6.438 6.194 1.00 0.00 H new ATOM 0 HB THR A 46 6.912 -8.489 4.133 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.573 -9.869 6.025 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.211 -9.357 4.383 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.246 -7.668 3.823 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.594 -8.049 5.527 1.00 0.00 H new ATOM 492 N HIS A 47 6.498 -5.842 3.249 1.00 0.00 N ATOM 493 CA HIS A 47 6.578 -4.941 2.112 1.00 0.00 C ATOM 494 C HIS A 47 6.296 -3.510 2.570 1.00 0.00 C ATOM 495 O HIS A 47 6.853 -2.558 2.024 1.00 0.00 O ATOM 496 CB HIS A 47 5.645 -5.398 0.990 1.00 0.00 C ATOM 497 CG HIS A 47 4.237 -4.863 1.106 1.00 0.00 C ATOM 498 ND1 HIS A 47 3.117 -5.672 1.012 1.00 0.00 N ATOM 499 CD2 HIS A 47 3.779 -3.595 1.309 1.00 0.00 C ATOM 500 CE1 HIS A 47 2.040 -4.913 1.154 1.00 0.00 C ATOM 501 NE2 HIS A 47 2.453 -3.626 1.336 1.00 0.00 N ATOM 0 H HIS A 47 5.756 -6.539 3.189 1.00 0.00 H new ATOM 0 HA HIS A 47 7.586 -4.961 1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 47 6.064 -5.086 0.033 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.609 -6.487 0.982 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.120 -6.681 0.859 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.392 -2.714 1.428 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.015 -5.254 1.130 1.00 0.00 H new ATOM 508 N ARG A 48 5.435 -3.401 3.570 1.00 0.00 N ATOM 509 CA ARG A 48 5.073 -2.101 4.109 1.00 0.00 C ATOM 510 C ARG A 48 6.329 -1.322 4.505 1.00 0.00 C ATOM 511 O ARG A 48 6.449 -0.136 4.202 1.00 0.00 O ATOM 512 CB ARG A 48 4.163 -2.246 5.331 1.00 0.00 C ATOM 513 CG ARG A 48 3.853 -0.880 5.947 1.00 0.00 C ATOM 514 CD ARG A 48 2.390 -0.492 5.715 1.00 0.00 C ATOM 515 NE ARG A 48 2.268 0.300 4.472 1.00 0.00 N ATOM 516 CZ ARG A 48 1.951 -0.223 3.269 1.00 0.00 C ATOM 517 NH1 ARG A 48 1.722 -1.547 3.136 1.00 0.00 N ATOM 518 NH2 ARG A 48 1.869 0.578 2.224 1.00 0.00 N ATOM 0 H ARG A 48 4.977 -4.192 4.022 1.00 0.00 H new ATOM 0 HA ARG A 48 4.535 -1.558 3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 48 3.234 -2.738 5.041 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.643 -2.883 6.073 1.00 0.00 H new ATOM 0 HG2 ARG A 48 4.061 -0.904 7.017 1.00 0.00 H new ATOM 0 HG3 ARG A 48 4.507 -0.124 5.512 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.774 -1.389 5.647 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.020 0.086 6.562 1.00 0.00 H new ATOM 0 HE ARG A 48 2.434 1.305 4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.788 -2.160 3.948 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.483 -1.934 2.223 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.044 1.577 2.332 1.00 0.00 H new ATOM 0 HH22 ARG A 48 1.630 0.198 1.308 1.00 0.00 H new ATOM 528 N MET A 49 7.233 -2.021 5.175 1.00 0.00 N ATOM 529 CA MET A 49 8.475 -1.410 5.615 1.00 0.00 C ATOM 530 C MET A 49 9.311 -0.945 4.421 1.00 0.00 C ATOM 531 O MET A 49 9.917 0.125 4.462 1.00 0.00 O ATOM 532 CB MET A 49 9.278 -2.420 6.437 1.00 0.00 C ATOM 533 CG MET A 49 10.192 -1.710 7.437 1.00 0.00 C ATOM 534 SD MET A 49 11.285 -2.890 8.211 1.00 0.00 S ATOM 535 CE MET A 49 11.985 -1.868 9.496 1.00 0.00 C ATOM 0 H MET A 49 7.130 -3.005 5.424 1.00 0.00 H new ATOM 0 HA MET A 49 8.233 -0.540 6.226 1.00 0.00 H new ATOM 0 HB2 MET A 49 8.597 -3.084 6.969 1.00 0.00 H new ATOM 0 HB3 MET A 49 9.876 -3.043 5.771 1.00 0.00 H new ATOM 0 HG2 MET A 49 10.774 -0.942 6.928 1.00 0.00 H new ATOM 0 HG3 MET A 49 9.593 -1.205 8.195 1.00 0.00 H new ATOM 0 HE1 MET A 49 12.695 -2.453 10.080 1.00 0.00 H new ATOM 0 HE2 MET A 49 12.498 -1.018 9.046 1.00 0.00 H new ATOM 0 HE3 MET A 49 11.189 -1.508 10.148 1.00 0.00 H new ATOM 543 N ASN A 50 9.315 -1.771 3.386 1.00 0.00 N ATOM 544 CA ASN A 50 10.068 -1.458 2.182 1.00 0.00 C ATOM 545 C ASN A 50 9.496 -0.191 1.545 1.00 0.00 C ATOM 546 O ASN A 50 10.240 0.730 1.209 1.00 0.00 O ATOM 547 CB ASN A 50 9.964 -2.590 1.158 1.00 0.00 C ATOM 548 CG ASN A 50 11.000 -3.680 1.438 1.00 0.00 C ATOM 549 OD1 ASN A 50 11.900 -3.934 0.653 1.00 0.00 O ATOM 550 ND2 ASN A 50 10.824 -4.309 2.597 1.00 0.00 N ATOM 0 H ASN A 50 8.809 -2.656 3.355 1.00 0.00 H new ATOM 0 HA ASN A 50 11.112 -1.320 2.463 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.963 -3.019 1.186 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.112 -2.192 0.154 1.00 0.00 H new ATOM 0 HD21 ASN A 50 11.463 -5.054 2.875 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.050 -4.047 3.207 1.00 0.00 H new ATOM 556 N MET A 51 8.179 -0.182 1.398 1.00 0.00 N ATOM 557 CA MET A 51 7.499 0.958 0.807 1.00 0.00 C ATOM 558 C MET A 51 7.723 2.222 1.640 1.00 0.00 C ATOM 559 O MET A 51 7.931 3.303 1.090 1.00 0.00 O ATOM 560 CB MET A 51 6.000 0.667 0.715 1.00 0.00 C ATOM 561 CG MET A 51 5.544 0.595 -0.745 1.00 0.00 C ATOM 562 SD MET A 51 4.731 -0.963 -1.054 1.00 0.00 S ATOM 563 CE MET A 51 3.175 -0.669 -0.234 1.00 0.00 C ATOM 0 H MET A 51 7.565 -0.947 1.678 1.00 0.00 H new ATOM 0 HA MET A 51 7.908 1.124 -0.190 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.777 -0.275 1.216 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.442 1.445 1.236 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.865 1.419 -0.963 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.402 0.705 -1.408 1.00 0.00 H new ATOM 0 HE1 MET A 51 2.514 -1.521 -0.391 1.00 0.00 H new ATOM 0 HE2 MET A 51 3.346 -0.535 0.834 1.00 0.00 H new ATOM 0 HE3 MET A 51 2.712 0.229 -0.643 1.00 0.00 H new ATOM 571 N MET A 52 7.674 2.044 2.953 1.00 0.00 N ATOM 572 CA MET A 52 7.869 3.157 3.866 1.00 0.00 C ATOM 573 C MET A 52 9.344 3.555 3.939 1.00 0.00 C ATOM 574 O MET A 52 9.687 4.574 4.537 1.00 0.00 O ATOM 575 CB MET A 52 7.376 2.765 5.261 1.00 0.00 C ATOM 576 CG MET A 52 6.086 3.508 5.616 1.00 0.00 C ATOM 577 SD MET A 52 4.674 2.462 5.309 1.00 0.00 S ATOM 578 CE MET A 52 4.639 2.503 3.525 1.00 0.00 C ATOM 0 H MET A 52 7.502 1.146 3.405 1.00 0.00 H new ATOM 0 HA MET A 52 7.300 4.010 3.496 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.203 1.690 5.300 1.00 0.00 H new ATOM 0 HB3 MET A 52 8.145 2.991 5.999 1.00 0.00 H new ATOM 0 HG2 MET A 52 6.106 3.807 6.664 1.00 0.00 H new ATOM 0 HG3 MET A 52 6.008 4.421 5.025 1.00 0.00 H new ATOM 0 HE1 MET A 52 3.632 2.745 3.186 1.00 0.00 H new ATOM 0 HE2 MET A 52 5.335 3.261 3.165 1.00 0.00 H new ATOM 0 HE3 MET A 52 4.929 1.528 3.133 1.00 0.00 H new ATOM 586 N ARG A 53 10.178 2.729 3.322 1.00 0.00 N ATOM 587 CA ARG A 53 11.609 2.981 3.309 1.00 0.00 C ATOM 588 C ARG A 53 11.988 3.820 2.089 1.00 0.00 C ATOM 589 O ARG A 53 12.864 4.682 2.169 1.00 0.00 O ATOM 590 CB ARG A 53 12.399 1.672 3.287 1.00 0.00 C ATOM 591 CG ARG A 53 13.466 1.656 4.383 1.00 0.00 C ATOM 592 CD ARG A 53 14.254 0.345 4.362 1.00 0.00 C ATOM 593 NE ARG A 53 15.265 0.345 5.444 1.00 0.00 N ATOM 594 CZ ARG A 53 16.009 -0.730 5.784 1.00 0.00 C ATOM 595 NH1 ARG A 53 15.861 -1.901 5.128 1.00 0.00 N ATOM 596 NH2 ARG A 53 16.882 -0.618 6.766 1.00 0.00 N ATOM 0 H ARG A 53 9.889 1.885 2.828 1.00 0.00 H new ATOM 0 HA ARG A 53 11.858 3.526 4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.719 0.831 3.424 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.871 1.545 2.313 1.00 0.00 H new ATOM 0 HG2 ARG A 53 14.147 2.496 4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 53 12.994 1.785 5.357 1.00 0.00 H new ATOM 0 HD2 ARG A 53 13.575 -0.499 4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 53 14.743 0.220 3.396 1.00 0.00 H new ATOM 0 HE ARG A 53 15.408 1.210 5.965 1.00 0.00 H new ATOM 0 HH11 ARG A 53 15.183 -1.979 4.369 1.00 0.00 H new ATOM 0 HH12 ARG A 53 16.427 -2.708 5.391 1.00 0.00 H new ATOM 0 HH21 ARG A 53 16.987 0.270 7.256 1.00 0.00 H new ATOM 0 HH22 ARG A 53 17.452 -1.420 7.036 1.00 0.00 H new ATOM 606 N LYS A 54 11.312 3.541 0.983 1.00 0.00 N ATOM 607 CA LYS A 54 11.568 4.258 -0.254 1.00 0.00 C ATOM 608 C LYS A 54 10.656 5.485 -0.324 1.00 0.00 C ATOM 609 O LYS A 54 11.074 6.547 -0.783 1.00 0.00 O ATOM 610 CB LYS A 54 11.432 3.321 -1.455 1.00 0.00 C ATOM 611 CG LYS A 54 12.682 2.453 -1.617 1.00 0.00 C ATOM 612 CD LYS A 54 13.840 3.264 -2.200 1.00 0.00 C ATOM 613 CE LYS A 54 15.151 2.478 -2.127 1.00 0.00 C ATOM 614 NZ LYS A 54 15.392 1.753 -3.394 1.00 0.00 N ATOM 0 H LYS A 54 10.586 2.827 0.919 1.00 0.00 H new ATOM 0 HA LYS A 54 12.595 4.621 -0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 54 10.557 2.684 -1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 54 11.271 3.906 -2.361 1.00 0.00 H new ATOM 0 HG2 LYS A 54 12.972 2.042 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 54 12.460 1.608 -2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 54 13.623 3.521 -3.237 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.943 4.202 -1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.979 3.158 -1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.112 1.771 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.286 1.225 -3.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 14.610 1.090 -3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 15.450 2.434 -4.178 1.00 0.00 H new ATOM 623 N LEU A 55 9.429 5.297 0.137 1.00 0.00 N ATOM 624 CA LEU A 55 8.454 6.376 0.133 1.00 0.00 C ATOM 625 C LEU A 55 8.718 7.301 1.322 1.00 0.00 C ATOM 626 O LEU A 55 8.534 8.513 1.222 1.00 0.00 O ATOM 627 CB LEU A 55 7.032 5.813 0.093 1.00 0.00 C ATOM 628 CG LEU A 55 6.694 4.926 -1.106 1.00 0.00 C ATOM 629 CD1 LEU A 55 6.063 3.608 -0.655 1.00 0.00 C ATOM 630 CD2 LEU A 55 5.809 5.671 -2.106 1.00 0.00 C ATOM 0 H LEU A 55 9.087 4.414 0.516 1.00 0.00 H new ATOM 0 HA LEU A 55 8.557 6.980 -0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.865 5.238 1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.332 6.648 0.111 1.00 0.00 H new ATOM 0 HG LEU A 55 7.623 4.678 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.833 2.997 -1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.760 3.072 -0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.145 3.814 -0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.583 5.018 -2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.880 5.969 -1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.332 6.558 -2.464 1.00 0.00 H new ATOM 641 N GLN A 56 9.143 6.693 2.420 1.00 0.00 N ATOM 642 CA GLN A 56 9.432 7.448 3.627 1.00 0.00 C ATOM 643 C GLN A 56 8.153 8.083 4.176 1.00 0.00 C ATOM 644 O GLN A 56 8.178 9.211 4.668 1.00 0.00 O ATOM 645 CB GLN A 56 10.504 8.509 3.367 1.00 0.00 C ATOM 646 CG GLN A 56 11.896 7.876 3.296 1.00 0.00 C ATOM 647 CD GLN A 56 12.988 8.944 3.383 1.00 0.00 C ATOM 648 OE1 GLN A 56 12.907 9.891 4.147 1.00 0.00 O ATOM 649 NE2 GLN A 56 14.012 8.738 2.559 1.00 0.00 N ATOM 0 H GLN A 56 9.294 5.687 2.499 1.00 0.00 H new ATOM 0 HA GLN A 56 9.823 6.760 4.377 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.288 9.028 2.433 1.00 0.00 H new ATOM 0 HB3 GLN A 56 10.481 9.257 4.160 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.016 7.161 4.110 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.000 7.320 2.364 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.016 7.924 1.945 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.793 9.394 2.542 1.00 0.00 H new ATOM 656 N VAL A 57 7.068 7.332 4.076 1.00 0.00 N ATOM 657 CA VAL A 57 5.781 7.808 4.557 1.00 0.00 C ATOM 658 C VAL A 57 5.538 7.272 5.968 1.00 0.00 C ATOM 659 O VAL A 57 6.487 6.993 6.700 1.00 0.00 O ATOM 660 CB VAL A 57 4.677 7.417 3.572 1.00 0.00 C ATOM 661 CG1 VAL A 57 5.031 7.856 2.148 1.00 0.00 C ATOM 662 CG2 VAL A 57 4.399 5.914 3.628 1.00 0.00 C ATOM 0 H VAL A 57 7.052 6.397 3.669 1.00 0.00 H new ATOM 0 HA VAL A 57 5.775 8.896 4.617 1.00 0.00 H new ATOM 0 HB VAL A 57 3.766 7.938 3.867 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.230 7.566 1.468 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.155 8.939 2.121 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.960 7.376 1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.611 5.663 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.306 5.366 3.371 1.00 0.00 H new ATOM 0 HG23 VAL A 57 4.082 5.640 4.634 1.00 0.00 H new ATOM 672 N HIS A 58 4.264 7.146 6.309 1.00 0.00 N ATOM 673 CA HIS A 58 3.887 6.648 7.620 1.00 0.00 C ATOM 674 C HIS A 58 3.471 5.179 7.513 1.00 0.00 C ATOM 675 O HIS A 58 4.236 4.286 7.873 1.00 0.00 O ATOM 676 CB HIS A 58 2.799 7.528 8.241 1.00 0.00 C ATOM 677 CG HIS A 58 2.988 7.787 9.717 1.00 0.00 C ATOM 678 ND1 HIS A 58 2.075 7.378 10.674 1.00 0.00 N ATOM 679 CD2 HIS A 58 3.994 8.417 10.391 1.00 0.00 C ATOM 680 CE1 HIS A 58 2.521 7.750 11.864 1.00 0.00 C ATOM 681 NE2 HIS A 58 3.710 8.395 11.686 1.00 0.00 N ATOM 0 H HIS A 58 3.480 7.380 5.700 1.00 0.00 H new ATOM 0 HA HIS A 58 4.744 6.698 8.292 1.00 0.00 H new ATOM 0 HB2 HIS A 58 2.774 8.482 7.715 1.00 0.00 H new ATOM 0 HB3 HIS A 58 1.830 7.053 8.087 1.00 0.00 H new ATOM 0 HD2 HIS A 58 4.873 8.859 9.945 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.030 7.574 12.810 1.00 0.00 H new ATOM 0 HE2 HIS A 58 4.286 8.795 12.427 1.00 0.00 H new ATOM 688 N LYS A 59 2.261 4.975 7.014 1.00 0.00 N ATOM 689 CA LYS A 59 1.734 3.630 6.854 1.00 0.00 C ATOM 690 C LYS A 59 0.922 3.556 5.560 1.00 0.00 C ATOM 691 O LYS A 59 1.074 4.400 4.679 1.00 0.00 O ATOM 692 CB LYS A 59 0.948 3.212 8.098 1.00 0.00 C ATOM 693 CG LYS A 59 1.282 1.774 8.500 1.00 0.00 C ATOM 694 CD LYS A 59 1.167 1.587 10.016 1.00 0.00 C ATOM 695 CE LYS A 59 2.549 1.522 10.666 1.00 0.00 C ATOM 696 NZ LYS A 59 2.433 1.152 12.094 1.00 0.00 N ATOM 0 H LYS A 59 1.630 5.719 6.715 1.00 0.00 H new ATOM 0 HA LYS A 59 2.547 2.910 6.762 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.179 3.887 8.922 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.121 3.300 7.904 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.607 1.085 7.993 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.293 1.527 8.175 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.598 2.411 10.446 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.616 0.672 10.232 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.169 0.793 10.144 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.047 2.487 10.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.381 1.112 12.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.859 1.863 12.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.978 0.221 12.175 1.00 0.00 H new ATOM 705 N VAL A 60 0.079 2.537 5.486 1.00 0.00 N ATOM 706 CA VAL A 60 -0.757 2.341 4.315 1.00 0.00 C ATOM 707 C VAL A 60 -1.597 3.598 4.075 1.00 0.00 C ATOM 708 O VAL A 60 -1.621 4.131 2.966 1.00 0.00 O ATOM 709 CB VAL A 60 -1.606 1.079 4.482 1.00 0.00 C ATOM 710 CG1 VAL A 60 -2.526 0.873 3.276 1.00 0.00 C ATOM 711 CG2 VAL A 60 -0.722 -0.148 4.712 1.00 0.00 C ATOM 0 H VAL A 60 -0.043 1.838 6.219 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.141 2.188 3.429 1.00 0.00 H new ATOM 0 HB VAL A 60 -2.234 1.211 5.363 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.118 -0.031 3.420 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.191 1.731 3.175 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.925 0.772 2.373 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.349 -1.032 4.828 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.058 -0.283 3.858 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.128 -0.004 5.614 1.00 0.00 H new ATOM 721 N THR A 61 -2.264 4.035 5.133 1.00 0.00 N ATOM 722 CA THR A 61 -3.102 5.219 5.052 1.00 0.00 C ATOM 723 C THR A 61 -2.314 6.391 4.463 1.00 0.00 C ATOM 724 O THR A 61 -2.772 7.042 3.526 1.00 0.00 O ATOM 725 CB THR A 61 -3.657 5.501 6.449 1.00 0.00 C ATOM 726 OG1 THR A 61 -4.606 4.461 6.664 1.00 0.00 O ATOM 727 CG2 THR A 61 -4.491 6.783 6.500 1.00 0.00 C ATOM 0 H THR A 61 -2.241 3.590 6.051 1.00 0.00 H new ATOM 0 HA THR A 61 -3.944 5.063 4.377 1.00 0.00 H new ATOM 0 HB THR A 61 -2.832 5.576 7.158 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.013 4.567 7.549 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.861 6.936 7.514 1.00 0.00 H new ATOM 0 HG22 THR A 61 -3.872 7.631 6.207 1.00 0.00 H new ATOM 0 HG23 THR A 61 -5.335 6.696 5.815 1.00 0.00 H new ATOM 735 N GLU A 62 -1.143 6.623 5.036 1.00 0.00 N ATOM 736 CA GLU A 62 -0.287 7.705 4.578 1.00 0.00 C ATOM 737 C GLU A 62 0.174 7.446 3.143 1.00 0.00 C ATOM 738 O GLU A 62 0.324 8.381 2.358 1.00 0.00 O ATOM 739 CB GLU A 62 0.909 7.890 5.514 1.00 0.00 C ATOM 740 CG GLU A 62 1.573 9.251 5.293 1.00 0.00 C ATOM 741 CD GLU A 62 0.894 10.334 6.134 1.00 0.00 C ATOM 742 OE1 GLU A 62 -0.339 10.340 6.260 1.00 0.00 O ATOM 743 OE2 GLU A 62 1.697 11.192 6.668 1.00 0.00 O ATOM 0 H GLU A 62 -0.766 6.081 5.813 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.864 8.630 4.591 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.581 7.805 6.550 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.635 7.095 5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.629 9.191 5.554 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.520 9.518 4.238 1.00 0.00 H new ATOM 749 N LEU A 63 0.386 6.174 2.844 1.00 0.00 N ATOM 750 CA LEU A 63 0.825 5.780 1.515 1.00 0.00 C ATOM 751 C LEU A 63 -0.290 6.062 0.508 1.00 0.00 C ATOM 752 O LEU A 63 -0.042 6.628 -0.555 1.00 0.00 O ATOM 753 CB LEU A 63 1.298 4.324 1.518 1.00 0.00 C ATOM 754 CG LEU A 63 2.722 4.081 1.011 1.00 0.00 C ATOM 755 CD1 LEU A 63 2.918 2.619 0.606 1.00 0.00 C ATOM 756 CD2 LEU A 63 3.070 5.044 -0.127 1.00 0.00 C ATOM 0 H LEU A 63 0.262 5.402 3.499 1.00 0.00 H new ATOM 0 HA LEU A 63 1.687 6.372 1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.226 3.941 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.611 3.738 0.907 1.00 0.00 H new ATOM 0 HG LEU A 63 3.415 4.284 1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.938 2.474 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.740 1.976 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 63 2.216 2.364 -0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.087 4.851 -0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.375 4.897 -0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.997 6.071 0.230 1.00 0.00 H new ATOM 767 N LEU A 64 -1.495 5.655 0.878 1.00 0.00 N ATOM 768 CA LEU A 64 -2.650 5.857 0.020 1.00 0.00 C ATOM 769 C LEU A 64 -2.694 7.318 -0.432 1.00 0.00 C ATOM 770 O LEU A 64 -3.053 7.608 -1.572 1.00 0.00 O ATOM 771 CB LEU A 64 -3.928 5.393 0.722 1.00 0.00 C ATOM 772 CG LEU A 64 -4.294 3.918 0.539 1.00 0.00 C ATOM 773 CD1 LEU A 64 -3.051 3.030 0.605 1.00 0.00 C ATOM 774 CD2 LEU A 64 -5.361 3.489 1.550 1.00 0.00 C ATOM 0 H LEU A 64 -1.697 5.186 1.761 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.568 5.246 -0.879 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.826 5.592 1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.758 6.001 0.362 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.723 3.794 -0.455 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.341 1.988 0.472 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -2.356 3.317 -0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.568 3.151 1.575 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -5.603 2.437 1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -4.982 3.632 2.562 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -6.258 4.092 1.410 1.00 0.00 H new ATOM 785 N ASN A 65 -2.325 8.199 0.485 1.00 0.00 N ATOM 786 CA ASN A 65 -2.317 9.623 0.195 1.00 0.00 C ATOM 787 C ASN A 65 -1.159 9.942 -0.751 1.00 0.00 C ATOM 788 O ASN A 65 -1.227 10.895 -1.524 1.00 0.00 O ATOM 789 CB ASN A 65 -2.125 10.445 1.471 1.00 0.00 C ATOM 790 CG ASN A 65 -2.406 11.928 1.217 1.00 0.00 C ATOM 791 OD1 ASN A 65 -1.667 12.617 0.532 1.00 0.00 O ATOM 792 ND2 ASN A 65 -3.511 12.378 1.804 1.00 0.00 N ATOM 0 H ASN A 65 -2.029 7.955 1.430 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.275 9.878 -0.258 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -2.790 10.074 2.250 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -1.106 10.322 1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -3.785 13.354 1.694 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -4.084 11.747 2.364 1.00 0.00 H new ATOM 798 N CYS A 66 -0.121 9.124 -0.658 1.00 0.00 N ATOM 799 CA CYS A 66 1.053 9.305 -1.496 1.00 0.00 C ATOM 800 C CYS A 66 0.668 8.974 -2.940 1.00 0.00 C ATOM 801 O CYS A 66 0.750 9.831 -3.819 1.00 0.00 O ATOM 802 CB CYS A 66 2.231 8.458 -1.012 1.00 0.00 C ATOM 803 SG CYS A 66 3.551 9.540 -0.352 1.00 0.00 S ATOM 0 H CYS A 66 -0.068 8.334 -0.015 1.00 0.00 H new ATOM 0 HA CYS A 66 1.388 10.341 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.898 7.765 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.619 7.857 -1.834 1.00 0.00 H new ATOM 0 HG CYS A 66 4.677 8.891 -0.338 1.00 0.00 H new ATOM 808 N ALA A 67 0.255 7.730 -3.139 1.00 0.00 N ATOM 809 CA ALA A 67 -0.142 7.278 -4.460 1.00 0.00 C ATOM 810 C ALA A 67 -1.300 8.142 -4.966 1.00 0.00 C ATOM 811 O ALA A 67 -1.546 8.216 -6.168 1.00 0.00 O ATOM 812 CB ALA A 67 -0.505 5.793 -4.403 1.00 0.00 C ATOM 0 H ALA A 67 0.187 7.023 -2.407 1.00 0.00 H new ATOM 0 HA ALA A 67 0.682 7.387 -5.165 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.803 5.453 -5.395 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.359 5.220 -4.068 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.330 5.647 -3.706 1.00 0.00 H new ATOM 818 N ARG A 68 -1.980 8.773 -4.019 1.00 0.00 N ATOM 819 CA ARG A 68 -3.106 9.630 -4.353 1.00 0.00 C ATOM 820 C ARG A 68 -2.610 10.999 -4.823 1.00 0.00 C ATOM 821 O ARG A 68 -2.916 11.426 -5.935 1.00 0.00 O ATOM 822 CB ARG A 68 -4.032 9.815 -3.149 1.00 0.00 C ATOM 823 CG ARG A 68 -5.204 8.832 -3.204 1.00 0.00 C ATOM 824 CD ARG A 68 -5.837 8.660 -1.821 1.00 0.00 C ATOM 825 NE ARG A 68 -7.034 7.794 -1.918 1.00 0.00 N ATOM 826 CZ ARG A 68 -6.987 6.449 -2.034 1.00 0.00 C ATOM 827 NH1 ARG A 68 -5.802 5.805 -2.070 1.00 0.00 N ATOM 828 NH2 ARG A 68 -8.120 5.775 -2.113 1.00 0.00 N ATOM 0 H ARG A 68 -1.773 8.708 -3.022 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.664 9.148 -5.156 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.470 9.666 -2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -4.410 10.837 -3.130 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -5.953 9.192 -3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -4.857 7.867 -3.572 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.115 8.221 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -6.113 9.633 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 68 -7.951 8.241 -1.896 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -4.932 6.334 -2.009 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -5.776 4.789 -2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -9.011 6.271 -2.086 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -8.104 4.759 -2.201 1.00 0.00 H new