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 40 SER OG : rot 180:sc= 0.428 USER MOD Set 1.2: A 43 THR OG1 : rot 136:sc= 1.03 USER MOD Single : A 19 GLN : amide:sc= -1.49 K(o=-1.5,f=-4.4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 165:sc= -0.829 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.461! USER MOD Single : A 30 ASN : amide:sc= -3.32! C(o=-3.3!,f=-7.6!) USER MOD Single : A 31 HIS : no HD1:sc= -0.53 X(o=-0.53,f=-0.25) USER MOD Single : A 34 SER OG : rot -87:sc= 0.948 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.383 X(o=-0.38,f=-0.12) 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 47 HIS :FLIP no HD1:sc= -3.14 F(o=-4.2!,f=-3.1) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 MET CE :methyl 140:sc= -3.04 (180deg=-5.6!) USER MOD Single : A 52 MET CE :methyl 154:sc= -9.07! (180deg=-12.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 58 HIS : no HD1:sc= -0.0535 X(o=-0.054,f=0) 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 K(o=0,f=-1.1) USER MOD Single : A 66 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 8.605 -3.919 -7.292 1.00 0.00 N ATOM 2 CA LEU A 15 7.990 -5.102 -7.870 1.00 0.00 C ATOM 3 C LEU A 15 6.958 -5.664 -6.892 1.00 0.00 C ATOM 4 O LEU A 15 5.756 -5.597 -7.145 1.00 0.00 O ATOM 5 CB LEU A 15 9.060 -6.115 -8.283 1.00 0.00 C ATOM 6 CG LEU A 15 8.702 -7.028 -9.457 1.00 0.00 C ATOM 7 CD1 LEU A 15 9.362 -6.544 -10.750 1.00 0.00 C ATOM 8 CD2 LEU A 15 9.051 -8.485 -9.146 1.00 0.00 C ATOM 0 HA LEU A 15 7.457 -4.845 -8.785 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.969 -5.570 -8.537 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.293 -6.740 -7.421 1.00 0.00 H new ATOM 0 HG LEU A 15 7.624 -6.981 -9.609 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.091 -7.211 -11.569 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.021 -5.534 -10.977 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.445 -6.542 -10.627 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.786 -9.112 -9.997 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.120 -8.570 -8.952 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.496 -8.813 -8.267 1.00 0.00 H new ATOM 19 N ARG A 16 7.464 -6.206 -5.793 1.00 0.00 N ATOM 20 CA ARG A 16 6.601 -6.778 -4.774 1.00 0.00 C ATOM 21 C ARG A 16 5.845 -5.673 -4.035 1.00 0.00 C ATOM 22 O ARG A 16 4.629 -5.757 -3.859 1.00 0.00 O ATOM 23 CB ARG A 16 7.408 -7.597 -3.765 1.00 0.00 C ATOM 24 CG ARG A 16 7.154 -9.095 -3.946 1.00 0.00 C ATOM 25 CD ARG A 16 7.683 -9.582 -5.296 1.00 0.00 C ATOM 26 NE ARG A 16 8.910 -10.385 -5.099 1.00 0.00 N ATOM 27 CZ ARG A 16 10.158 -9.870 -5.085 1.00 0.00 C ATOM 28 NH1 ARG A 16 10.355 -8.546 -5.258 1.00 0.00 N ATOM 29 NH2 ARG A 16 11.184 -10.680 -4.902 1.00 0.00 N ATOM 0 H ARG A 16 8.461 -6.261 -5.587 1.00 0.00 H new ATOM 0 HA ARG A 16 5.890 -7.436 -5.274 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.471 -7.387 -3.888 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.139 -7.299 -2.752 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.637 -9.649 -3.141 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.085 -9.297 -3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.924 -10.181 -5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.896 -8.730 -5.941 1.00 0.00 H new ATOM 0 HE ARG A 16 8.807 -11.391 -4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.558 -7.926 -5.401 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.301 -8.165 -5.246 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.028 -11.680 -4.774 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.133 -10.306 -4.889 1.00 0.00 H new ATOM 39 N GLU A 17 6.595 -4.662 -3.622 1.00 0.00 N ATOM 40 CA GLU A 17 6.011 -3.540 -2.906 1.00 0.00 C ATOM 41 C GLU A 17 5.308 -2.594 -3.884 1.00 0.00 C ATOM 42 O GLU A 17 4.452 -1.806 -3.483 1.00 0.00 O ATOM 43 CB GLU A 17 7.071 -2.798 -2.091 1.00 0.00 C ATOM 44 CG GLU A 17 7.539 -3.639 -0.904 1.00 0.00 C ATOM 45 CD GLU A 17 8.284 -4.889 -1.379 1.00 0.00 C ATOM 46 OE1 GLU A 17 8.873 -4.884 -2.470 1.00 0.00 O ATOM 47 OE2 GLU A 17 8.237 -5.892 -0.568 1.00 0.00 O ATOM 0 H GLU A 17 7.602 -4.596 -3.769 1.00 0.00 H new ATOM 0 HA GLU A 17 5.269 -3.926 -2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.922 -2.557 -2.728 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.663 -1.853 -1.733 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.191 -3.043 -0.266 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.680 -3.931 -0.299 1.00 0.00 H new ATOM 53 N ARG A 18 5.695 -2.705 -5.145 1.00 0.00 N ATOM 54 CA ARG A 18 5.113 -1.869 -6.183 1.00 0.00 C ATOM 55 C ARG A 18 3.676 -2.305 -6.470 1.00 0.00 C ATOM 56 O ARG A 18 2.775 -1.471 -6.555 1.00 0.00 O ATOM 57 CB ARG A 18 5.930 -1.945 -7.473 1.00 0.00 C ATOM 58 CG ARG A 18 7.189 -1.080 -7.377 1.00 0.00 C ATOM 59 CD ARG A 18 7.550 -0.483 -8.739 1.00 0.00 C ATOM 60 NE ARG A 18 8.733 0.398 -8.608 1.00 0.00 N ATOM 61 CZ ARG A 18 9.567 0.701 -9.624 1.00 0.00 C ATOM 62 NH1 ARG A 18 9.356 0.196 -10.858 1.00 0.00 N ATOM 63 NH2 ARG A 18 10.593 1.499 -9.395 1.00 0.00 N ATOM 0 H ARG A 18 6.404 -3.361 -5.473 1.00 0.00 H new ATOM 0 HA ARG A 18 5.119 -0.840 -5.824 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.210 -2.980 -7.670 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.320 -1.614 -8.314 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.030 -0.279 -6.656 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.020 -1.681 -7.008 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.758 -1.281 -9.452 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.706 0.084 -9.132 1.00 0.00 H new ATOM 0 HE ARG A 18 8.930 0.801 -7.692 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.561 -0.420 -11.028 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.992 0.430 -11.621 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.746 1.877 -8.460 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.233 1.738 -10.153 1.00 0.00 H new ATOM 73 N GLN A 19 3.504 -3.611 -6.614 1.00 0.00 N ATOM 74 CA GLN A 19 2.192 -4.167 -6.891 1.00 0.00 C ATOM 75 C GLN A 19 1.262 -3.958 -5.693 1.00 0.00 C ATOM 76 O GLN A 19 0.079 -3.669 -5.864 1.00 0.00 O ATOM 77 CB GLN A 19 2.289 -5.651 -7.254 1.00 0.00 C ATOM 78 CG GLN A 19 2.269 -6.525 -5.999 1.00 0.00 C ATOM 79 CD GLN A 19 2.495 -7.997 -6.353 1.00 0.00 C ATOM 80 OE1 GLN A 19 1.716 -8.872 -6.011 1.00 0.00 O ATOM 81 NE2 GLN A 19 3.603 -8.220 -7.055 1.00 0.00 N ATOM 0 H GLN A 19 4.253 -4.300 -6.544 1.00 0.00 H new ATOM 0 HA GLN A 19 1.773 -3.642 -7.749 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.459 -5.925 -7.905 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.207 -5.833 -7.814 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.041 -6.191 -5.306 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.313 -6.413 -5.488 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.212 -7.442 -7.308 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.844 -9.169 -7.340 1.00 0.00 H new ATOM 88 N VAL A 20 1.833 -4.110 -4.507 1.00 0.00 N ATOM 89 CA VAL A 20 1.072 -3.941 -3.282 1.00 0.00 C ATOM 90 C VAL A 20 0.603 -2.489 -3.175 1.00 0.00 C ATOM 91 O VAL A 20 -0.504 -2.223 -2.706 1.00 0.00 O ATOM 92 CB VAL A 20 1.906 -4.390 -2.081 1.00 0.00 C ATOM 93 CG1 VAL A 20 1.074 -4.370 -0.797 1.00 0.00 C ATOM 94 CG2 VAL A 20 2.513 -5.774 -2.321 1.00 0.00 C ATOM 0 H VAL A 20 2.815 -4.349 -4.369 1.00 0.00 H new ATOM 0 HA VAL A 20 0.182 -4.570 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 20 2.726 -3.682 -1.959 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.691 -4.694 0.041 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.713 -3.358 -0.613 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.224 -5.044 -0.904 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.101 -6.069 -1.452 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.715 -6.498 -2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.156 -5.742 -3.200 1.00 0.00 H new ATOM 104 N LEU A 21 1.466 -1.587 -3.619 1.00 0.00 N ATOM 105 CA LEU A 21 1.154 -0.169 -3.578 1.00 0.00 C ATOM 106 C LEU A 21 0.057 0.137 -4.600 1.00 0.00 C ATOM 107 O LEU A 21 -0.747 1.047 -4.400 1.00 0.00 O ATOM 108 CB LEU A 21 2.422 0.666 -3.771 1.00 0.00 C ATOM 109 CG LEU A 21 2.351 2.116 -3.290 1.00 0.00 C ATOM 110 CD1 LEU A 21 1.623 2.214 -1.948 1.00 0.00 C ATOM 111 CD2 LEU A 21 3.747 2.744 -3.232 1.00 0.00 C ATOM 0 H LEU A 21 2.381 -1.811 -4.009 1.00 0.00 H new ATOM 0 HA LEU A 21 0.765 0.106 -2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.242 0.171 -3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.674 0.668 -4.832 1.00 0.00 H new ATOM 0 HG LEU A 21 1.770 2.687 -4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.587 3.256 -1.629 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.608 1.832 -2.056 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.155 1.624 -1.202 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.668 3.775 -2.887 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.372 2.177 -2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.195 2.727 -4.225 1.00 0.00 H new ATOM 122 N LYS A 22 0.057 -0.641 -5.672 1.00 0.00 N ATOM 123 CA LYS A 22 -0.927 -0.465 -6.726 1.00 0.00 C ATOM 124 C LYS A 22 -2.328 -0.671 -6.146 1.00 0.00 C ATOM 125 O LYS A 22 -3.181 0.211 -6.244 1.00 0.00 O ATOM 126 CB LYS A 22 -0.612 -1.378 -7.912 1.00 0.00 C ATOM 127 CG LYS A 22 0.292 -0.670 -8.922 1.00 0.00 C ATOM 128 CD LYS A 22 0.588 -1.573 -10.121 1.00 0.00 C ATOM 129 CE LYS A 22 0.355 -0.830 -11.438 1.00 0.00 C ATOM 130 NZ LYS A 22 1.010 -1.542 -12.558 1.00 0.00 N ATOM 0 H LYS A 22 0.724 -1.396 -5.833 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.889 0.551 -7.118 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.126 -2.287 -7.557 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.539 -1.682 -8.398 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.187 0.248 -9.263 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.226 -0.382 -8.440 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.620 -1.920 -10.073 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.048 -2.457 -10.081 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.715 -0.744 -11.630 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.748 0.184 -11.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.842 -1.024 -13.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.033 -1.602 -12.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.616 -2.501 -12.637 1.00 0.00 H new ATOM 139 N LEU A 23 -2.523 -1.841 -5.556 1.00 0.00 N ATOM 140 CA LEU A 23 -3.807 -2.175 -4.962 1.00 0.00 C ATOM 141 C LEU A 23 -4.107 -1.196 -3.825 1.00 0.00 C ATOM 142 O LEU A 23 -5.243 -0.747 -3.671 1.00 0.00 O ATOM 143 CB LEU A 23 -3.833 -3.643 -4.532 1.00 0.00 C ATOM 144 CG LEU A 23 -2.687 -4.097 -3.627 1.00 0.00 C ATOM 145 CD1 LEU A 23 -3.002 -3.812 -2.157 1.00 0.00 C ATOM 146 CD2 LEU A 23 -2.352 -5.571 -3.865 1.00 0.00 C ATOM 0 H LEU A 23 -1.814 -2.570 -5.476 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.606 -2.068 -5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.774 -3.833 -4.016 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.830 -4.264 -5.428 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.800 -3.518 -3.884 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.171 -4.145 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.153 -2.741 -2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.907 -4.347 -1.869 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.534 -5.869 -3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.229 -6.182 -3.652 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.054 -5.713 -4.904 1.00 0.00 H new ATOM 157 N ILE A 24 -3.070 -0.892 -3.058 1.00 0.00 N ATOM 158 CA ILE A 24 -3.209 0.025 -1.940 1.00 0.00 C ATOM 159 C ILE A 24 -3.732 1.369 -2.450 1.00 0.00 C ATOM 160 O ILE A 24 -4.656 1.939 -1.872 1.00 0.00 O ATOM 161 CB ILE A 24 -1.891 0.132 -1.169 1.00 0.00 C ATOM 162 CG1 ILE A 24 -2.013 -0.509 0.217 1.00 0.00 C ATOM 163 CG2 ILE A 24 -1.419 1.585 -1.088 1.00 0.00 C ATOM 164 CD1 ILE A 24 -0.636 -0.868 0.778 1.00 0.00 C ATOM 0 H ILE A 24 -2.130 -1.265 -3.189 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.941 -0.353 -1.226 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.129 -0.424 -1.716 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.518 0.178 0.896 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.629 -1.406 0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.481 1.633 -0.535 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.267 1.975 -2.095 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.172 2.184 -0.576 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.751 -1.321 1.763 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.143 -1.574 0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.031 0.035 0.863 1.00 0.00 H new ATOM 175 N ASP A 25 -3.120 1.835 -3.529 1.00 0.00 N ATOM 176 CA ASP A 25 -3.514 3.101 -4.123 1.00 0.00 C ATOM 177 C ASP A 25 -5.029 3.111 -4.336 1.00 0.00 C ATOM 178 O ASP A 25 -5.680 4.136 -4.142 1.00 0.00 O ATOM 179 CB ASP A 25 -2.845 3.302 -5.484 1.00 0.00 C ATOM 180 CG ASP A 25 -3.340 4.512 -6.277 1.00 0.00 C ATOM 181 OD1 ASP A 25 -3.116 5.668 -5.887 1.00 0.00 O ATOM 182 OD2 ASP A 25 -3.993 4.230 -7.354 1.00 0.00 O ATOM 0 H ASP A 25 -2.355 1.359 -4.007 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.207 3.900 -3.448 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.770 3.401 -5.332 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.001 2.405 -6.084 1.00 0.00 H new ATOM 187 N GLU A 26 -5.546 1.957 -4.731 1.00 0.00 N ATOM 188 CA GLU A 26 -6.972 1.820 -4.972 1.00 0.00 C ATOM 189 C GLU A 26 -7.672 1.273 -3.725 1.00 0.00 C ATOM 190 O GLU A 26 -8.708 0.618 -3.827 1.00 0.00 O ATOM 191 CB GLU A 26 -7.241 0.929 -6.186 1.00 0.00 C ATOM 192 CG GLU A 26 -8.587 1.268 -6.828 1.00 0.00 C ATOM 193 CD GLU A 26 -8.523 1.113 -8.349 1.00 0.00 C ATOM 194 OE1 GLU A 26 -9.112 0.173 -8.902 1.00 0.00 O ATOM 195 OE2 GLU A 26 -7.829 2.013 -8.961 1.00 0.00 O ATOM 0 H GLU A 26 -5.003 1.108 -4.890 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.379 2.807 -5.190 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.443 1.055 -6.918 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.232 -0.118 -5.882 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -9.361 0.615 -6.425 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -8.868 2.290 -6.574 1.00 0.00 H new ATOM 201 N GLY A 27 -7.075 1.562 -2.577 1.00 0.00 N ATOM 202 CA GLY A 27 -7.627 1.106 -1.313 1.00 0.00 C ATOM 203 C GLY A 27 -7.448 -0.404 -1.147 1.00 0.00 C ATOM 204 O GLY A 27 -7.703 -1.168 -2.078 1.00 0.00 O ATOM 0 H GLY A 27 -6.216 2.106 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.137 1.626 -0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.686 1.357 -1.263 1.00 0.00 H new ATOM 208 N TYR A 28 -7.011 -0.789 0.043 1.00 0.00 N ATOM 209 CA TYR A 28 -6.795 -2.195 0.341 1.00 0.00 C ATOM 210 C TYR A 28 -6.086 -2.367 1.686 1.00 0.00 C ATOM 211 O TYR A 28 -4.882 -2.612 1.730 1.00 0.00 O ATOM 212 CB TYR A 28 -5.890 -2.728 -0.771 1.00 0.00 C ATOM 213 CG TYR A 28 -6.560 -3.760 -1.679 1.00 0.00 C ATOM 214 CD1 TYR A 28 -6.901 -5.001 -1.180 1.00 0.00 C ATOM 215 CD2 TYR A 28 -6.825 -3.450 -2.998 1.00 0.00 C ATOM 216 CE1 TYR A 28 -7.532 -5.973 -2.035 1.00 0.00 C ATOM 217 CE2 TYR A 28 -7.457 -4.422 -3.852 1.00 0.00 C ATOM 218 CZ TYR A 28 -7.779 -5.636 -3.329 1.00 0.00 C ATOM 219 OH TYR A 28 -8.375 -6.553 -4.136 1.00 0.00 O ATOM 0 H TYR A 28 -6.801 -0.152 0.812 1.00 0.00 H new ATOM 0 HA TYR A 28 -7.745 -2.726 0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.549 -1.891 -1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.004 -3.176 -0.321 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.695 -5.243 -0.148 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.558 -2.479 -3.389 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.803 -6.948 -1.657 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.671 -4.192 -4.885 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.706 -6.110 -4.945 1.00 0.00 H new ATOM 228 N THR A 29 -6.864 -2.232 2.750 1.00 0.00 N ATOM 229 CA THR A 29 -6.328 -2.371 4.093 1.00 0.00 C ATOM 230 C THR A 29 -5.258 -3.464 4.129 1.00 0.00 C ATOM 231 O THR A 29 -4.082 -3.195 3.890 1.00 0.00 O ATOM 232 CB THR A 29 -7.495 -2.631 5.046 1.00 0.00 C ATOM 233 OG1 THR A 29 -8.068 -3.844 4.569 1.00 0.00 O ATOM 234 CG2 THR A 29 -8.617 -1.602 4.891 1.00 0.00 C ATOM 0 H THR A 29 -7.862 -2.028 2.709 1.00 0.00 H new ATOM 0 HA THR A 29 -5.827 -1.458 4.414 1.00 0.00 H new ATOM 0 HB THR A 29 -7.134 -2.622 6.074 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.832 -4.088 5.132 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.421 -1.832 5.590 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.228 -0.605 5.100 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.002 -1.634 3.872 1.00 0.00 H new ATOM 242 N ASN A 30 -5.704 -4.673 4.431 1.00 0.00 N ATOM 243 CA ASN A 30 -4.800 -5.808 4.502 1.00 0.00 C ATOM 244 C ASN A 30 -5.551 -7.079 4.097 1.00 0.00 C ATOM 245 O ASN A 30 -5.073 -7.846 3.262 1.00 0.00 O ATOM 246 CB ASN A 30 -4.273 -6.005 5.925 1.00 0.00 C ATOM 247 CG ASN A 30 -2.744 -6.023 5.945 1.00 0.00 C ATOM 248 OD1 ASN A 30 -2.089 -6.454 5.011 1.00 0.00 O ATOM 249 ND2 ASN A 30 -2.212 -5.532 7.062 1.00 0.00 N ATOM 0 H ASN A 30 -6.680 -4.892 4.630 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.963 -5.614 3.831 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.639 -5.204 6.567 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.657 -6.940 6.333 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.199 -5.501 7.173 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.818 -5.187 7.807 1.00 0.00 H new ATOM 255 N HIS A 31 -6.712 -7.262 4.706 1.00 0.00 N ATOM 256 CA HIS A 31 -7.533 -8.427 4.419 1.00 0.00 C ATOM 257 C HIS A 31 -7.664 -8.600 2.904 1.00 0.00 C ATOM 258 O HIS A 31 -7.725 -9.725 2.409 1.00 0.00 O ATOM 259 CB HIS A 31 -8.888 -8.322 5.123 1.00 0.00 C ATOM 260 CG HIS A 31 -9.328 -9.598 5.800 1.00 0.00 C ATOM 261 ND1 HIS A 31 -10.547 -9.725 6.442 1.00 0.00 N ATOM 262 CD2 HIS A 31 -8.699 -10.803 5.927 1.00 0.00 C ATOM 263 CE1 HIS A 31 -10.636 -10.953 6.932 1.00 0.00 C ATOM 264 NE2 HIS A 31 -9.490 -11.619 6.611 1.00 0.00 N ATOM 0 H HIS A 31 -7.105 -6.623 5.398 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.052 -9.323 4.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.839 -7.526 5.866 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.644 -8.031 4.393 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.723 -11.050 5.537 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.470 -11.356 7.488 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.276 -12.586 6.857 1.00 0.00 H new ATOM 271 N GLY A 32 -7.701 -7.473 2.211 1.00 0.00 N ATOM 272 CA GLY A 32 -7.822 -7.487 0.764 1.00 0.00 C ATOM 273 C GLY A 32 -6.499 -7.885 0.106 1.00 0.00 C ATOM 274 O GLY A 32 -6.464 -8.787 -0.728 1.00 0.00 O ATOM 0 H GLY A 32 -7.649 -6.542 2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.604 -8.186 0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.125 -6.501 0.411 1.00 0.00 H new ATOM 278 N ILE A 33 -5.444 -7.192 0.508 1.00 0.00 N ATOM 279 CA ILE A 33 -4.122 -7.462 -0.032 1.00 0.00 C ATOM 280 C ILE A 33 -3.861 -8.968 -0.002 1.00 0.00 C ATOM 281 O ILE A 33 -3.085 -9.484 -0.804 1.00 0.00 O ATOM 282 CB ILE A 33 -3.065 -6.638 0.705 1.00 0.00 C ATOM 283 CG1 ILE A 33 -3.489 -5.174 0.819 1.00 0.00 C ATOM 284 CG2 ILE A 33 -1.693 -6.789 0.043 1.00 0.00 C ATOM 285 CD1 ILE A 33 -2.270 -4.252 0.884 1.00 0.00 C ATOM 0 H ILE A 33 -5.477 -6.444 1.201 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.065 -7.151 -1.075 1.00 0.00 H new ATOM 0 HB ILE A 33 -2.978 -7.025 1.720 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.108 -4.904 -0.036 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.100 -5.037 1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.959 -6.193 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.394 -7.837 0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.747 -6.444 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.601 -3.217 0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.666 -4.509 1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.674 -4.373 -0.020 1.00 0.00 H new ATOM 296 N SER A 34 -4.524 -9.632 0.935 1.00 0.00 N ATOM 297 CA SER A 34 -4.374 -11.071 1.080 1.00 0.00 C ATOM 298 C SER A 34 -5.138 -11.792 -0.031 1.00 0.00 C ATOM 299 O SER A 34 -4.590 -12.667 -0.700 1.00 0.00 O ATOM 300 CB SER A 34 -4.863 -11.538 2.453 1.00 0.00 C ATOM 301 OG SER A 34 -6.208 -12.006 2.409 1.00 0.00 O ATOM 0 H SER A 34 -5.165 -9.201 1.600 1.00 0.00 H new ATOM 0 HA SER A 34 -3.315 -11.316 0.999 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.214 -12.334 2.818 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.788 -10.715 3.164 1.00 0.00 H new ATOM 0 HG SER A 34 -6.821 -11.252 2.536 1.00 0.00 H new ATOM 306 N GLU A 35 -6.394 -11.400 -0.193 1.00 0.00 N ATOM 307 CA GLU A 35 -7.239 -11.999 -1.211 1.00 0.00 C ATOM 308 C GLU A 35 -6.721 -11.644 -2.607 1.00 0.00 C ATOM 309 O GLU A 35 -7.047 -12.317 -3.583 1.00 0.00 O ATOM 310 CB GLU A 35 -8.696 -11.563 -1.040 1.00 0.00 C ATOM 311 CG GLU A 35 -9.537 -12.688 -0.435 1.00 0.00 C ATOM 312 CD GLU A 35 -9.685 -12.511 1.077 1.00 0.00 C ATOM 313 OE1 GLU A 35 -10.452 -11.646 1.528 1.00 0.00 O ATOM 314 OE2 GLU A 35 -8.969 -13.310 1.792 1.00 0.00 O ATOM 0 H GLU A 35 -6.846 -10.675 0.364 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.202 -13.082 -1.095 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.743 -10.683 -0.398 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.109 -11.275 -2.007 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -10.522 -12.701 -0.901 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.071 -13.650 -0.648 1.00 0.00 H new ATOM 320 N LYS A 36 -5.923 -10.588 -2.656 1.00 0.00 N ATOM 321 CA LYS A 36 -5.357 -10.136 -3.916 1.00 0.00 C ATOM 322 C LYS A 36 -3.990 -10.794 -4.121 1.00 0.00 C ATOM 323 O LYS A 36 -3.757 -11.440 -5.140 1.00 0.00 O ATOM 324 CB LYS A 36 -5.318 -8.608 -3.968 1.00 0.00 C ATOM 325 CG LYS A 36 -4.905 -8.118 -5.357 1.00 0.00 C ATOM 326 CD LYS A 36 -5.448 -6.713 -5.628 1.00 0.00 C ATOM 327 CE LYS A 36 -5.507 -6.426 -7.129 1.00 0.00 C ATOM 328 NZ LYS A 36 -6.485 -5.353 -7.414 1.00 0.00 N ATOM 0 H LYS A 36 -5.655 -10.032 -1.844 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.988 -10.444 -4.750 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.299 -8.207 -3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.617 -8.233 -3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.818 -8.113 -5.436 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.277 -8.808 -6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.444 -6.615 -5.196 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.814 -5.974 -5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.521 -6.132 -7.488 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.785 -7.332 -7.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.512 -5.171 -8.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.428 -5.648 -7.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.203 -4.485 -6.915 1.00 0.00 H new ATOM 337 N LEU A 37 -3.125 -10.605 -3.135 1.00 0.00 N ATOM 338 CA LEU A 37 -1.789 -11.172 -3.195 1.00 0.00 C ATOM 339 C LEU A 37 -1.767 -12.498 -2.432 1.00 0.00 C ATOM 340 O LEU A 37 -0.740 -12.880 -1.873 1.00 0.00 O ATOM 341 CB LEU A 37 -0.754 -10.160 -2.698 1.00 0.00 C ATOM 342 CG LEU A 37 -0.358 -9.064 -3.689 1.00 0.00 C ATOM 343 CD1 LEU A 37 -1.587 -8.500 -4.403 1.00 0.00 C ATOM 344 CD2 LEU A 37 0.457 -7.969 -2.997 1.00 0.00 C ATOM 0 H LEU A 37 -3.323 -10.068 -2.291 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.516 -11.393 -4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.143 -9.685 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.146 -10.703 -2.408 1.00 0.00 H new ATOM 0 HG LEU A 37 0.281 -9.508 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.277 -7.723 -5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.089 -9.299 -4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.272 -8.076 -3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.726 -7.202 -3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.137 -7.522 -2.200 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.363 -8.402 -2.574 1.00 0.00 H new ATOM 355 N HIS A 38 -2.912 -13.165 -2.434 1.00 0.00 N ATOM 356 CA HIS A 38 -3.038 -14.439 -1.750 1.00 0.00 C ATOM 357 C HIS A 38 -2.719 -14.258 -0.265 1.00 0.00 C ATOM 358 O HIS A 38 -1.943 -13.380 0.105 1.00 0.00 O ATOM 359 CB HIS A 38 -2.165 -15.503 -2.419 1.00 0.00 C ATOM 360 CG HIS A 38 -2.765 -16.889 -2.403 1.00 0.00 C ATOM 361 ND1 HIS A 38 -1.995 -18.039 -2.390 1.00 0.00 N ATOM 362 CD2 HIS A 38 -4.067 -17.297 -2.399 1.00 0.00 C ATOM 363 CE1 HIS A 38 -2.807 -19.086 -2.379 1.00 0.00 C ATOM 364 NE2 HIS A 38 -4.091 -18.623 -2.383 1.00 0.00 N ATOM 0 H HIS A 38 -3.762 -12.846 -2.900 1.00 0.00 H new ATOM 0 HA HIS A 38 -4.065 -14.796 -1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.981 -15.210 -3.453 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.197 -15.531 -1.918 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.932 -16.650 -2.407 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.506 -20.123 -2.369 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -4.931 -19.202 -2.375 1.00 0.00 H new ATOM 371 N ILE A 39 -3.337 -15.105 0.547 1.00 0.00 N ATOM 372 CA ILE A 39 -3.127 -15.049 1.984 1.00 0.00 C ATOM 373 C ILE A 39 -1.662 -14.718 2.271 1.00 0.00 C ATOM 374 O ILE A 39 -0.789 -15.571 2.120 1.00 0.00 O ATOM 375 CB ILE A 39 -3.607 -16.342 2.646 1.00 0.00 C ATOM 376 CG1 ILE A 39 -3.622 -16.207 4.169 1.00 0.00 C ATOM 377 CG2 ILE A 39 -2.768 -17.537 2.185 1.00 0.00 C ATOM 378 CD1 ILE A 39 -4.876 -15.470 4.642 1.00 0.00 C ATOM 0 H ILE A 39 -3.982 -15.832 0.237 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.725 -14.251 2.425 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.634 -16.526 2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.583 -17.196 4.626 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.733 -15.669 4.499 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.129 -18.444 2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.852 -17.645 1.104 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.724 -17.374 2.453 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.861 -15.388 5.729 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.899 -14.473 4.203 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.762 -16.024 4.332 1.00 0.00 H new ATOM 389 N SER A 40 -1.437 -13.478 2.678 1.00 0.00 N ATOM 390 CA SER A 40 -0.092 -13.023 2.987 1.00 0.00 C ATOM 391 C SER A 40 -0.144 -11.649 3.658 1.00 0.00 C ATOM 392 O SER A 40 0.668 -10.776 3.356 1.00 0.00 O ATOM 393 CB SER A 40 0.772 -12.966 1.726 1.00 0.00 C ATOM 394 OG SER A 40 2.117 -13.369 1.981 1.00 0.00 O ATOM 0 H SER A 40 -2.164 -12.773 2.801 1.00 0.00 H new ATOM 0 HA SER A 40 0.361 -13.737 3.674 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.339 -13.610 0.961 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.767 -11.951 1.328 1.00 0.00 H new ATOM 0 HG SER A 40 2.636 -13.320 1.151 1.00 0.00 H new ATOM 399 N ILE A 41 -1.107 -11.500 4.555 1.00 0.00 N ATOM 400 CA ILE A 41 -1.276 -10.248 5.271 1.00 0.00 C ATOM 401 C ILE A 41 0.019 -9.909 6.010 1.00 0.00 C ATOM 402 O ILE A 41 0.395 -8.743 6.110 1.00 0.00 O ATOM 403 CB ILE A 41 -2.505 -10.311 6.179 1.00 0.00 C ATOM 404 CG1 ILE A 41 -3.793 -10.386 5.357 1.00 0.00 C ATOM 405 CG2 ILE A 41 -2.522 -9.138 7.162 1.00 0.00 C ATOM 406 CD1 ILE A 41 -5.012 -10.041 6.214 1.00 0.00 C ATOM 0 H ILE A 41 -1.779 -12.227 4.802 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.467 -9.433 4.573 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.445 -11.226 6.769 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.731 -9.698 4.514 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.907 -11.388 4.943 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.406 -9.207 7.796 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.627 -9.171 7.783 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.545 -8.199 6.608 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.914 -10.102 5.605 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -5.085 -10.745 7.043 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.907 -9.029 6.606 1.00 0.00 H new ATOM 417 N LYS A 42 0.667 -10.951 6.509 1.00 0.00 N ATOM 418 CA LYS A 42 1.913 -10.780 7.237 1.00 0.00 C ATOM 419 C LYS A 42 2.970 -10.191 6.300 1.00 0.00 C ATOM 420 O LYS A 42 3.713 -9.290 6.685 1.00 0.00 O ATOM 421 CB LYS A 42 2.337 -12.096 7.893 1.00 0.00 C ATOM 422 CG LYS A 42 2.445 -11.942 9.412 1.00 0.00 C ATOM 423 CD LYS A 42 3.006 -13.212 10.053 1.00 0.00 C ATOM 424 CE LYS A 42 3.064 -13.080 11.575 1.00 0.00 C ATOM 425 NZ LYS A 42 1.999 -13.890 12.207 1.00 0.00 N ATOM 0 H LYS A 42 0.352 -11.918 6.424 1.00 0.00 H new ATOM 0 HA LYS A 42 1.781 -10.072 8.055 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.614 -12.875 7.653 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.297 -12.416 7.487 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.089 -11.095 9.650 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.462 -11.723 9.830 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.384 -14.065 9.782 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.005 -13.409 9.663 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.039 -13.405 11.937 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.951 -12.034 11.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.053 -13.789 13.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.070 -13.561 11.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.125 -14.890 11.950 1.00 0.00 H new ATOM 434 N THR A 43 3.002 -10.724 5.088 1.00 0.00 N ATOM 435 CA THR A 43 3.955 -10.264 4.093 1.00 0.00 C ATOM 436 C THR A 43 3.793 -8.762 3.854 1.00 0.00 C ATOM 437 O THR A 43 4.780 -8.044 3.696 1.00 0.00 O ATOM 438 CB THR A 43 3.761 -11.103 2.828 1.00 0.00 C ATOM 439 OG1 THR A 43 4.308 -12.374 3.168 1.00 0.00 O ATOM 440 CG2 THR A 43 4.632 -10.621 1.667 1.00 0.00 C ATOM 0 H THR A 43 2.383 -11.471 4.772 1.00 0.00 H new ATOM 0 HA THR A 43 4.981 -10.399 4.437 1.00 0.00 H new ATOM 0 HB THR A 43 2.713 -11.075 2.531 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.707 -13.083 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.456 -11.250 0.794 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.379 -9.588 1.427 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.683 -10.681 1.951 1.00 0.00 H new ATOM 448 N VAL A 44 2.541 -8.328 3.838 1.00 0.00 N ATOM 449 CA VAL A 44 2.238 -6.924 3.622 1.00 0.00 C ATOM 450 C VAL A 44 2.935 -6.085 4.695 1.00 0.00 C ATOM 451 O VAL A 44 3.492 -5.030 4.397 1.00 0.00 O ATOM 452 CB VAL A 44 0.722 -6.715 3.592 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.375 -5.225 3.559 1.00 0.00 C ATOM 454 CG2 VAL A 44 0.090 -7.452 2.409 1.00 0.00 C ATOM 0 H VAL A 44 1.725 -8.925 3.971 1.00 0.00 H new ATOM 0 HA VAL A 44 2.618 -6.596 2.655 1.00 0.00 H new ATOM 0 HB VAL A 44 0.307 -7.135 4.508 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.708 -5.104 3.538 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.777 -4.738 4.447 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.808 -4.770 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.987 -7.287 2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.513 -7.075 1.478 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.294 -8.519 2.494 1.00 0.00 H new ATOM 464 N GLU A 45 2.883 -6.587 5.920 1.00 0.00 N ATOM 465 CA GLU A 45 3.502 -5.896 7.038 1.00 0.00 C ATOM 466 C GLU A 45 4.970 -5.592 6.727 1.00 0.00 C ATOM 467 O GLU A 45 5.436 -4.477 6.949 1.00 0.00 O ATOM 468 CB GLU A 45 3.374 -6.713 8.326 1.00 0.00 C ATOM 469 CG GLU A 45 3.303 -5.798 9.551 1.00 0.00 C ATOM 470 CD GLU A 45 3.616 -6.573 10.831 1.00 0.00 C ATOM 471 OE1 GLU A 45 2.998 -7.615 11.091 1.00 0.00 O ATOM 472 OE2 GLU A 45 4.538 -6.054 11.572 1.00 0.00 O ATOM 0 H GLU A 45 2.422 -7.464 6.163 1.00 0.00 H new ATOM 0 HA GLU A 45 2.979 -4.952 7.191 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.480 -7.334 8.279 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.226 -7.387 8.420 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.010 -4.976 9.437 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.309 -5.356 9.623 1.00 0.00 H new ATOM 478 N THR A 46 5.654 -6.606 6.218 1.00 0.00 N ATOM 479 CA THR A 46 7.060 -6.460 5.873 1.00 0.00 C ATOM 480 C THR A 46 7.214 -5.606 4.613 1.00 0.00 C ATOM 481 O THR A 46 8.080 -4.733 4.554 1.00 0.00 O ATOM 482 CB THR A 46 7.659 -7.861 5.735 1.00 0.00 C ATOM 483 OG1 THR A 46 7.719 -8.347 7.073 1.00 0.00 O ATOM 484 CG2 THR A 46 9.121 -7.830 5.284 1.00 0.00 C ATOM 0 H THR A 46 5.263 -7.530 6.036 1.00 0.00 H new ATOM 0 HA THR A 46 7.607 -5.932 6.654 1.00 0.00 H new ATOM 0 HB THR A 46 7.071 -8.439 5.022 1.00 0.00 H new ATOM 0 HG1 THR A 46 8.094 -9.252 7.076 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.498 -8.849 5.202 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.192 -7.337 4.314 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.716 -7.281 6.014 1.00 0.00 H new ATOM 492 N HIS A 47 6.363 -5.886 3.638 1.00 0.00 N ATOM 493 CA HIS A 47 6.394 -5.154 2.383 1.00 0.00 C ATOM 494 C HIS A 47 6.111 -3.673 2.646 1.00 0.00 C ATOM 495 O HIS A 47 6.653 -2.804 1.965 1.00 0.00 O ATOM 496 CB HIS A 47 5.429 -5.772 1.370 1.00 0.00 C ATOM 497 CG HIS A 47 5.899 -7.087 0.797 1.00 0.00 C ATOM 498 ND1 HIS A 47 7.029 -7.812 1.038 1.00 0.00 N flip ATOM 499 CD2 HIS A 47 5.172 -7.798 -0.143 1.00 0.00 C flip ATOM 500 CE1 HIS A 47 6.995 -8.906 0.287 1.00 0.00 C flip ATOM 501 NE2 HIS A 47 5.844 -8.900 -0.446 1.00 0.00 N flip ATOM 0 H HIS A 47 5.647 -6.610 3.691 1.00 0.00 H new ATOM 0 HA HIS A 47 7.387 -5.225 1.940 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.462 -5.922 1.850 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.274 -5.066 0.554 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.219 -7.505 -0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.753 -9.674 0.260 1.00 0.00 H new ATOM 0 HE2 HIS A 47 5.552 -9.617 -1.110 1.00 0.00 H new ATOM 508 N ARG A 48 5.262 -3.433 3.635 1.00 0.00 N ATOM 509 CA ARG A 48 4.900 -2.074 3.996 1.00 0.00 C ATOM 510 C ARG A 48 6.141 -1.291 4.431 1.00 0.00 C ATOM 511 O ARG A 48 6.451 -0.244 3.863 1.00 0.00 O ATOM 512 CB ARG A 48 3.873 -2.058 5.129 1.00 0.00 C ATOM 513 CG ARG A 48 2.618 -1.283 4.724 1.00 0.00 C ATOM 514 CD ARG A 48 1.566 -2.218 4.125 1.00 0.00 C ATOM 515 NE ARG A 48 2.209 -3.183 3.206 1.00 0.00 N ATOM 516 CZ ARG A 48 2.381 -2.972 1.884 1.00 0.00 C ATOM 517 NH1 ARG A 48 1.958 -1.825 1.313 1.00 0.00 N ATOM 518 NH2 ARG A 48 2.971 -3.903 1.158 1.00 0.00 N ATOM 0 H ARG A 48 4.815 -4.157 4.197 1.00 0.00 H new ATOM 0 HA ARG A 48 4.460 -1.605 3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 48 3.603 -3.080 5.394 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.314 -1.604 6.017 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.204 -0.774 5.594 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.880 -0.513 3.999 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.047 -2.752 4.921 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.815 -1.638 3.589 1.00 0.00 H new ATOM 0 HE ARG A 48 2.544 -4.064 3.596 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.504 -1.110 1.881 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.092 -1.673 0.313 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.289 -4.767 1.597 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.108 -3.759 0.158 1.00 0.00 H new ATOM 528 N MET A 49 6.819 -1.829 5.434 1.00 0.00 N ATOM 529 CA MET A 49 8.020 -1.195 5.951 1.00 0.00 C ATOM 530 C MET A 49 8.961 -0.792 4.814 1.00 0.00 C ATOM 531 O MET A 49 9.649 0.223 4.904 1.00 0.00 O ATOM 532 CB MET A 49 8.741 -2.161 6.893 1.00 0.00 C ATOM 533 CG MET A 49 8.905 -1.548 8.286 1.00 0.00 C ATOM 534 SD MET A 49 10.636 -1.296 8.642 1.00 0.00 S ATOM 535 CE MET A 49 10.548 -0.985 10.397 1.00 0.00 C ATOM 0 H MET A 49 6.560 -2.697 5.903 1.00 0.00 H new ATOM 0 HA MET A 49 7.729 -0.295 6.492 1.00 0.00 H new ATOM 0 HB2 MET A 49 8.179 -3.092 6.965 1.00 0.00 H new ATOM 0 HB3 MET A 49 9.720 -2.411 6.484 1.00 0.00 H new ATOM 0 HG2 MET A 49 8.372 -0.599 8.340 1.00 0.00 H new ATOM 0 HG3 MET A 49 8.463 -2.204 9.036 1.00 0.00 H new ATOM 0 HE1 MET A 49 11.551 -0.806 10.785 1.00 0.00 H new ATOM 0 HE2 MET A 49 9.926 -0.109 10.581 1.00 0.00 H new ATOM 0 HE3 MET A 49 10.114 -1.850 10.898 1.00 0.00 H new ATOM 543 N ASN A 50 8.961 -1.610 3.771 1.00 0.00 N ATOM 544 CA ASN A 50 9.808 -1.352 2.618 1.00 0.00 C ATOM 545 C ASN A 50 9.312 -0.094 1.900 1.00 0.00 C ATOM 546 O ASN A 50 10.110 0.755 1.507 1.00 0.00 O ATOM 547 CB ASN A 50 9.755 -2.515 1.625 1.00 0.00 C ATOM 548 CG ASN A 50 10.958 -3.443 1.804 1.00 0.00 C ATOM 549 OD1 ASN A 50 11.048 -4.212 2.747 1.00 0.00 O ATOM 550 ND2 ASN A 50 11.876 -3.328 0.849 1.00 0.00 N ATOM 0 H ASN A 50 8.388 -2.451 3.700 1.00 0.00 H new ATOM 0 HA ASN A 50 10.831 -1.226 2.971 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.832 -3.078 1.767 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.738 -2.128 0.606 1.00 0.00 H new ATOM 0 HD21 ASN A 50 12.717 -3.904 0.878 1.00 0.00 H new ATOM 0 HD22 ASN A 50 11.739 -2.664 0.087 1.00 0.00 H new ATOM 556 N MET A 51 7.999 -0.016 1.749 1.00 0.00 N ATOM 557 CA MET A 51 7.388 1.123 1.086 1.00 0.00 C ATOM 558 C MET A 51 7.558 2.397 1.916 1.00 0.00 C ATOM 559 O MET A 51 8.072 3.399 1.423 1.00 0.00 O ATOM 560 CB MET A 51 5.899 0.850 0.869 1.00 0.00 C ATOM 561 CG MET A 51 5.414 1.464 -0.446 1.00 0.00 C ATOM 562 SD MET A 51 5.168 0.184 -1.665 1.00 0.00 S ATOM 563 CE MET A 51 3.866 -0.749 -0.876 1.00 0.00 C ATOM 0 H MET A 51 7.340 -0.724 2.075 1.00 0.00 H new ATOM 0 HA MET A 51 7.883 1.269 0.126 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.720 -0.225 0.860 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.326 1.261 1.700 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.482 2.005 -0.282 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.143 2.188 -0.809 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.140 -1.065 -1.625 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.291 -1.627 -0.389 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.371 -0.125 -0.131 1.00 0.00 H new ATOM 571 N MET A 52 7.116 2.317 3.162 1.00 0.00 N ATOM 572 CA MET A 52 7.212 3.451 4.065 1.00 0.00 C ATOM 573 C MET A 52 8.625 4.040 4.057 1.00 0.00 C ATOM 574 O MET A 52 8.797 5.250 4.182 1.00 0.00 O ATOM 575 CB MET A 52 6.851 3.007 5.484 1.00 0.00 C ATOM 576 CG MET A 52 5.335 3.002 5.687 1.00 0.00 C ATOM 577 SD MET A 52 4.656 1.431 5.179 1.00 0.00 S ATOM 578 CE MET A 52 3.984 1.884 3.588 1.00 0.00 C ATOM 0 H MET A 52 6.690 1.484 3.568 1.00 0.00 H new ATOM 0 HA MET A 52 6.516 4.220 3.728 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.250 2.010 5.669 1.00 0.00 H new ATOM 0 HB3 MET A 52 7.316 3.676 6.208 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.100 3.187 6.735 1.00 0.00 H new ATOM 0 HG3 MET A 52 4.880 3.808 5.111 1.00 0.00 H new ATOM 0 HE1 MET A 52 3.943 1.004 2.946 1.00 0.00 H new ATOM 0 HE2 MET A 52 2.979 2.285 3.718 1.00 0.00 H new ATOM 0 HE3 MET A 52 4.619 2.640 3.127 1.00 0.00 H new ATOM 586 N ARG A 53 9.599 3.153 3.909 1.00 0.00 N ATOM 587 CA ARG A 53 10.991 3.570 3.882 1.00 0.00 C ATOM 588 C ARG A 53 11.397 3.977 2.465 1.00 0.00 C ATOM 589 O ARG A 53 12.388 4.683 2.278 1.00 0.00 O ATOM 590 CB ARG A 53 11.911 2.447 4.366 1.00 0.00 C ATOM 591 CG ARG A 53 13.129 3.012 5.098 1.00 0.00 C ATOM 592 CD ARG A 53 14.417 2.340 4.619 1.00 0.00 C ATOM 593 NE ARG A 53 14.596 1.040 5.304 1.00 0.00 N ATOM 594 CZ ARG A 53 15.029 0.910 6.577 1.00 0.00 C ATOM 595 NH1 ARG A 53 15.330 2.001 7.314 1.00 0.00 N ATOM 596 NH2 ARG A 53 15.152 -0.300 7.089 1.00 0.00 N ATOM 0 H ARG A 53 9.452 2.149 3.807 1.00 0.00 H new ATOM 0 HA ARG A 53 11.094 4.424 4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.360 1.782 5.030 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.239 1.849 3.516 1.00 0.00 H new ATOM 0 HG2 ARG A 53 13.192 4.087 4.931 1.00 0.00 H new ATOM 0 HG3 ARG A 53 13.014 2.863 6.172 1.00 0.00 H new ATOM 0 HD2 ARG A 53 14.379 2.189 3.540 1.00 0.00 H new ATOM 0 HD3 ARG A 53 15.271 2.987 4.820 1.00 0.00 H new ATOM 0 HE ARG A 53 14.379 0.190 4.783 1.00 0.00 H new ATOM 0 HH11 ARG A 53 15.231 2.932 6.910 1.00 0.00 H new ATOM 0 HH12 ARG A 53 15.656 1.894 8.274 1.00 0.00 H new ATOM 0 HH21 ARG A 53 14.922 -1.118 6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 53 15.478 -0.417 8.049 1.00 0.00 H new ATOM 606 N LYS A 54 10.611 3.518 1.503 1.00 0.00 N ATOM 607 CA LYS A 54 10.875 3.826 0.108 1.00 0.00 C ATOM 608 C LYS A 54 10.425 5.258 -0.188 1.00 0.00 C ATOM 609 O LYS A 54 11.194 6.058 -0.719 1.00 0.00 O ATOM 610 CB LYS A 54 10.232 2.779 -0.804 1.00 0.00 C ATOM 611 CG LYS A 54 11.291 2.060 -1.642 1.00 0.00 C ATOM 612 CD LYS A 54 11.956 3.020 -2.630 1.00 0.00 C ATOM 613 CE LYS A 54 13.352 2.528 -3.018 1.00 0.00 C ATOM 614 NZ LYS A 54 13.437 2.317 -4.481 1.00 0.00 N ATOM 0 H LYS A 54 9.790 2.934 1.662 1.00 0.00 H new ATOM 0 HA LYS A 54 11.945 3.779 -0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 54 9.685 2.054 -0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 54 9.507 3.259 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 54 12.046 1.627 -0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 54 10.831 1.235 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 54 11.338 3.114 -3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 54 12.027 4.013 -2.186 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.101 3.256 -2.705 1.00 0.00 H new ATOM 0 HE3 LYS A 54 13.574 1.597 -2.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.390 1.983 -4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 12.735 1.606 -4.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 13.245 3.213 -4.973 1.00 0.00 H new ATOM 623 N LEU A 55 9.180 5.539 0.169 1.00 0.00 N ATOM 624 CA LEU A 55 8.618 6.860 -0.052 1.00 0.00 C ATOM 625 C LEU A 55 8.877 7.732 1.177 1.00 0.00 C ATOM 626 O LEU A 55 8.625 8.935 1.154 1.00 0.00 O ATOM 627 CB LEU A 55 7.140 6.757 -0.432 1.00 0.00 C ATOM 628 CG LEU A 55 6.606 5.345 -0.679 1.00 0.00 C ATOM 629 CD1 LEU A 55 6.015 4.750 0.602 1.00 0.00 C ATOM 630 CD2 LEU A 55 5.604 5.330 -1.833 1.00 0.00 C ATOM 0 H LEU A 55 8.545 4.874 0.610 1.00 0.00 H new ATOM 0 HA LEU A 55 9.107 7.345 -0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.549 7.213 0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.975 7.349 -1.332 1.00 0.00 H new ATOM 0 HG LEU A 55 7.443 4.711 -0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.643 3.746 0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.786 4.702 1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.195 5.378 0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.241 4.314 -1.986 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.765 5.983 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.091 5.682 -2.742 1.00 0.00 H new ATOM 641 N GLN A 56 9.378 7.091 2.223 1.00 0.00 N ATOM 642 CA GLN A 56 9.675 7.793 3.461 1.00 0.00 C ATOM 643 C GLN A 56 8.382 8.281 4.116 1.00 0.00 C ATOM 644 O GLN A 56 8.409 9.179 4.958 1.00 0.00 O ATOM 645 CB GLN A 56 10.638 8.955 3.214 1.00 0.00 C ATOM 646 CG GLN A 56 11.982 8.452 2.684 1.00 0.00 C ATOM 647 CD GLN A 56 12.907 9.620 2.338 1.00 0.00 C ATOM 648 OE1 GLN A 56 12.494 10.763 2.234 1.00 0.00 O ATOM 649 NE2 GLN A 56 14.179 9.270 2.166 1.00 0.00 N ATOM 0 H GLN A 56 9.586 6.093 2.239 1.00 0.00 H new ATOM 0 HA GLN A 56 10.165 7.098 4.143 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.198 9.650 2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 56 10.793 9.507 4.141 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.457 7.817 3.432 1.00 0.00 H new ATOM 0 HG3 GLN A 56 11.821 7.837 1.799 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.458 8.294 2.268 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.875 9.978 1.932 1.00 0.00 H new ATOM 656 N VAL A 57 7.280 7.669 3.707 1.00 0.00 N ATOM 657 CA VAL A 57 5.980 8.030 4.245 1.00 0.00 C ATOM 658 C VAL A 57 5.927 7.660 5.729 1.00 0.00 C ATOM 659 O VAL A 57 6.953 7.642 6.405 1.00 0.00 O ATOM 660 CB VAL A 57 4.871 7.368 3.425 1.00 0.00 C ATOM 661 CG1 VAL A 57 4.614 5.938 3.904 1.00 0.00 C ATOM 662 CG2 VAL A 57 3.588 8.198 3.465 1.00 0.00 C ATOM 0 H VAL A 57 7.261 6.925 3.009 1.00 0.00 H new ATOM 0 HA VAL A 57 5.822 9.106 4.171 1.00 0.00 H new ATOM 0 HB VAL A 57 5.205 7.320 2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.821 5.490 3.305 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.525 5.350 3.798 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.312 5.954 4.951 1.00 0.00 H new ATOM 0 HG21 VAL A 57 2.817 7.704 2.874 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.249 8.294 4.496 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.782 9.188 3.053 1.00 0.00 H new ATOM 672 N HIS A 58 4.718 7.377 6.192 1.00 0.00 N ATOM 673 CA HIS A 58 4.516 7.009 7.584 1.00 0.00 C ATOM 674 C HIS A 58 4.025 5.563 7.667 1.00 0.00 C ATOM 675 O HIS A 58 4.693 4.709 8.248 1.00 0.00 O ATOM 676 CB HIS A 58 3.574 7.997 8.275 1.00 0.00 C ATOM 677 CG HIS A 58 3.679 7.993 9.782 1.00 0.00 C ATOM 678 ND1 HIS A 58 2.576 7.880 10.610 1.00 0.00 N ATOM 679 CD2 HIS A 58 4.767 8.089 10.600 1.00 0.00 C ATOM 680 CE1 HIS A 58 2.993 7.909 11.867 1.00 0.00 C ATOM 681 NE2 HIS A 58 4.350 8.040 11.859 1.00 0.00 N ATOM 0 H HIS A 58 3.868 7.395 5.628 1.00 0.00 H new ATOM 0 HA HIS A 58 5.463 7.064 8.120 1.00 0.00 H new ATOM 0 HB2 HIS A 58 3.785 9.002 7.909 1.00 0.00 H new ATOM 0 HB3 HIS A 58 2.548 7.764 7.992 1.00 0.00 H new ATOM 0 HD2 HIS A 58 5.793 8.188 10.278 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.367 7.841 12.745 1.00 0.00 H new ATOM 0 HE2 HIS A 58 4.947 8.092 12.685 1.00 0.00 H new ATOM 688 N LYS A 59 2.861 5.333 7.077 1.00 0.00 N ATOM 689 CA LYS A 59 2.272 4.004 7.077 1.00 0.00 C ATOM 690 C LYS A 59 1.524 3.783 5.761 1.00 0.00 C ATOM 691 O LYS A 59 1.901 4.332 4.728 1.00 0.00 O ATOM 692 CB LYS A 59 1.404 3.803 8.320 1.00 0.00 C ATOM 693 CG LYS A 59 1.539 2.376 8.859 1.00 0.00 C ATOM 694 CD LYS A 59 1.208 2.321 10.352 1.00 0.00 C ATOM 695 CE LYS A 59 2.016 1.226 11.052 1.00 0.00 C ATOM 696 NZ LYS A 59 2.389 1.651 12.420 1.00 0.00 N ATOM 0 H LYS A 59 2.310 6.044 6.596 1.00 0.00 H new ATOM 0 HA LYS A 59 3.049 3.242 7.134 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.696 4.516 9.091 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.361 4.006 8.076 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.872 1.711 8.310 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.554 2.016 8.694 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.422 3.286 10.811 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.143 2.134 10.485 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.431 0.307 11.097 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.914 1.004 10.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.937 0.896 12.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.965 2.516 12.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.528 1.840 12.972 1.00 0.00 H new ATOM 705 N VAL A 60 0.476 2.975 5.843 1.00 0.00 N ATOM 706 CA VAL A 60 -0.329 2.675 4.671 1.00 0.00 C ATOM 707 C VAL A 60 -1.302 3.827 4.416 1.00 0.00 C ATOM 708 O VAL A 60 -1.640 4.117 3.270 1.00 0.00 O ATOM 709 CB VAL A 60 -1.031 1.327 4.850 1.00 0.00 C ATOM 710 CG1 VAL A 60 -2.061 1.095 3.743 1.00 0.00 C ATOM 711 CG2 VAL A 60 -0.018 0.184 4.906 1.00 0.00 C ATOM 0 H VAL A 60 0.167 2.520 6.702 1.00 0.00 H new ATOM 0 HA VAL A 60 0.303 2.583 3.787 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.562 1.349 5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.546 0.130 3.893 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.810 1.886 3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.562 1.103 2.774 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.544 -0.762 5.034 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.554 0.159 3.979 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.659 0.339 5.746 1.00 0.00 H new ATOM 721 N THR A 61 -1.726 4.454 5.505 1.00 0.00 N ATOM 722 CA THR A 61 -2.654 5.568 5.414 1.00 0.00 C ATOM 723 C THR A 61 -2.022 6.725 4.637 1.00 0.00 C ATOM 724 O THR A 61 -2.511 7.103 3.573 1.00 0.00 O ATOM 725 CB THR A 61 -3.076 5.948 6.834 1.00 0.00 C ATOM 726 OG1 THR A 61 -3.952 4.894 7.230 1.00 0.00 O ATOM 727 CG2 THR A 61 -3.958 7.198 6.868 1.00 0.00 C ATOM 0 H THR A 61 -1.443 4.211 6.454 1.00 0.00 H new ATOM 0 HA THR A 61 -3.549 5.294 4.856 1.00 0.00 H new ATOM 0 HB THR A 61 -2.188 6.113 7.444 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.272 5.060 8.141 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.229 7.424 7.899 1.00 0.00 H new ATOM 0 HG22 THR A 61 -3.412 8.040 6.444 1.00 0.00 H new ATOM 0 HG23 THR A 61 -4.862 7.021 6.285 1.00 0.00 H new ATOM 735 N GLU A 62 -0.947 7.256 5.200 1.00 0.00 N ATOM 736 CA GLU A 62 -0.244 8.363 4.573 1.00 0.00 C ATOM 737 C GLU A 62 0.258 7.956 3.187 1.00 0.00 C ATOM 738 O GLU A 62 0.374 8.794 2.294 1.00 0.00 O ATOM 739 CB GLU A 62 0.910 8.848 5.454 1.00 0.00 C ATOM 740 CG GLU A 62 0.570 10.183 6.117 1.00 0.00 C ATOM 741 CD GLU A 62 -0.591 10.026 7.102 1.00 0.00 C ATOM 742 OE1 GLU A 62 -0.487 9.252 8.065 1.00 0.00 O ATOM 743 OE2 GLU A 62 -1.631 10.745 6.839 1.00 0.00 O ATOM 0 H GLU A 62 -0.545 6.941 6.083 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.942 9.192 4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.126 8.103 6.219 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.812 8.957 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.446 10.567 6.640 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.308 10.916 5.354 1.00 0.00 H new ATOM 749 N LEU A 63 0.543 6.669 3.049 1.00 0.00 N ATOM 750 CA LEU A 63 1.028 6.142 1.786 1.00 0.00 C ATOM 751 C LEU A 63 -0.133 6.052 0.794 1.00 0.00 C ATOM 752 O LEU A 63 0.047 6.283 -0.401 1.00 0.00 O ATOM 753 CB LEU A 63 1.754 4.812 2.005 1.00 0.00 C ATOM 754 CG LEU A 63 2.035 3.985 0.749 1.00 0.00 C ATOM 755 CD1 LEU A 63 2.895 4.770 -0.243 1.00 0.00 C ATOM 756 CD2 LEU A 63 2.659 2.636 1.107 1.00 0.00 C ATOM 0 H LEU A 63 0.447 5.976 3.792 1.00 0.00 H new ATOM 0 HA LEU A 63 1.766 6.816 1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.703 5.016 2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.161 4.206 2.690 1.00 0.00 H new ATOM 0 HG LEU A 63 1.084 3.778 0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.080 4.159 -1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.374 5.682 -0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.845 5.029 0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.848 2.069 0.195 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.599 2.798 1.635 1.00 0.00 H new ATOM 0 HD23 LEU A 63 1.976 2.077 1.746 1.00 0.00 H new ATOM 767 N LEU A 64 -1.298 5.716 1.327 1.00 0.00 N ATOM 768 CA LEU A 64 -2.490 5.592 0.503 1.00 0.00 C ATOM 769 C LEU A 64 -2.698 6.889 -0.282 1.00 0.00 C ATOM 770 O LEU A 64 -3.077 6.857 -1.451 1.00 0.00 O ATOM 771 CB LEU A 64 -3.693 5.191 1.358 1.00 0.00 C ATOM 772 CG LEU A 64 -3.903 3.689 1.558 1.00 0.00 C ATOM 773 CD1 LEU A 64 -4.477 3.395 2.945 1.00 0.00 C ATOM 774 CD2 LEU A 64 -4.772 3.103 0.443 1.00 0.00 C ATOM 0 H LEU A 64 -1.443 5.526 2.319 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.367 4.792 -0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.588 5.657 2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.592 5.606 0.902 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.931 3.199 1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.616 2.320 3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.787 3.756 3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.437 3.899 3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -4.905 2.034 0.609 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -5.745 3.595 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.285 3.262 -0.519 1.00 0.00 H new ATOM 785 N ASN A 65 -2.442 7.999 0.393 1.00 0.00 N ATOM 786 CA ASN A 65 -2.597 9.305 -0.227 1.00 0.00 C ATOM 787 C ASN A 65 -1.456 9.529 -1.222 1.00 0.00 C ATOM 788 O ASN A 65 -1.634 10.210 -2.231 1.00 0.00 O ATOM 789 CB ASN A 65 -2.539 10.421 0.818 1.00 0.00 C ATOM 790 CG ASN A 65 -2.799 11.785 0.178 1.00 0.00 C ATOM 791 OD1 ASN A 65 -3.420 11.902 -0.865 1.00 0.00 O ATOM 792 ND2 ASN A 65 -2.291 12.808 0.858 1.00 0.00 N ATOM 0 H ASN A 65 -2.128 8.022 1.363 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.565 9.329 -0.727 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -3.278 10.234 1.597 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -1.562 10.422 1.300 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -2.411 13.760 0.512 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -1.781 12.641 1.725 1.00 0.00 H new ATOM 798 N CYS A 66 -0.311 8.946 -0.903 1.00 0.00 N ATOM 799 CA CYS A 66 0.859 9.075 -1.757 1.00 0.00 C ATOM 800 C CYS A 66 0.499 8.543 -3.147 1.00 0.00 C ATOM 801 O CYS A 66 0.595 9.267 -4.136 1.00 0.00 O ATOM 802 CB CYS A 66 2.072 8.354 -1.168 1.00 0.00 C ATOM 803 SG CYS A 66 3.218 9.568 -0.419 1.00 0.00 S ATOM 0 H CYS A 66 -0.167 8.383 -0.065 1.00 0.00 H new ATOM 0 HA CYS A 66 1.144 10.124 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.748 7.635 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.585 7.791 -1.948 1.00 0.00 H new ATOM 0 HG CYS A 66 4.244 8.945 0.081 1.00 0.00 H new ATOM 808 N ALA A 67 0.093 7.282 -3.176 1.00 0.00 N ATOM 809 CA ALA A 67 -0.283 6.646 -4.427 1.00 0.00 C ATOM 810 C ALA A 67 -1.406 7.449 -5.086 1.00 0.00 C ATOM 811 O ALA A 67 -1.462 7.554 -6.310 1.00 0.00 O ATOM 812 CB ALA A 67 -0.681 5.193 -4.162 1.00 0.00 C ATOM 0 H ALA A 67 0.016 6.684 -2.353 1.00 0.00 H new ATOM 0 HA ALA A 67 0.560 6.631 -5.118 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.963 4.716 -5.101 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.162 4.659 -3.723 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.526 5.167 -3.474 1.00 0.00 H new ATOM 818 N ARG A 68 -2.273 7.993 -4.246 1.00 0.00 N ATOM 819 CA ARG A 68 -3.393 8.781 -4.732 1.00 0.00 C ATOM 820 C ARG A 68 -2.888 10.061 -5.400 1.00 0.00 C ATOM 821 O ARG A 68 -3.224 10.339 -6.550 1.00 0.00 O ATOM 822 CB ARG A 68 -4.342 9.150 -3.590 1.00 0.00 C ATOM 823 CG ARG A 68 -5.697 8.458 -3.758 1.00 0.00 C ATOM 824 CD ARG A 68 -5.753 7.160 -2.948 1.00 0.00 C ATOM 825 NE ARG A 68 -5.908 7.468 -1.509 1.00 0.00 N ATOM 826 CZ ARG A 68 -6.420 6.610 -0.602 1.00 0.00 C ATOM 827 NH1 ARG A 68 -6.832 5.380 -0.979 1.00 0.00 N ATOM 828 NH2 ARG A 68 -6.511 6.990 0.658 1.00 0.00 N ATOM 0 H ARG A 68 -2.223 7.904 -3.231 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.935 8.176 -5.459 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.899 8.863 -2.637 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -4.482 10.231 -3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -6.494 9.128 -3.435 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -5.871 8.241 -4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -6.586 6.545 -3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.843 6.582 -3.109 1.00 0.00 H new ATOM 0 HE ARG A 68 -5.609 8.387 -1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -6.757 5.094 -1.955 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -7.218 4.737 -0.287 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -6.197 7.920 0.934 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -6.896 6.354 1.356 1.00 0.00 H new