USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 518 hydrogens (32 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 NoAdj-H: A 36 HIS HE2 : A 36 HIS NE2 : A 93 HECFE :(H bumps) USER MOD NoAdj-H: A 93 HEC HAC : A 93 HEC CAC : A 35 CYS SG :(H bumps) USER MOD NoAdj-H: A 93 HEC HAB : A 93 HEC CAB : A 32 CYS SG :(H bumps) USER MOD Set 1.1: A 68 GLN : amide:sc= 0.842 K(o=1.8,f=-2.8!) USER MOD Set 1.2: A 93 HEC O2A : rot -140:sc= 0.913 USER MOD Single : A 29 GLN : amide:sc= 0.779 K(o=0.78,f=-0.84) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 125:sc= 1.04 (180deg=-0.428!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 42:sc= 0.166 USER MOD Single : A 44 SER OG : rot -28:sc= 0.632 USER MOD Single : A 50 LYS NZ :NH3+ -163:sc= 0.161 (180deg=-1.15!) USER MOD Single : A 54 ASN : amide:sc= -0.399 K(o=-0.4,f=-1.8) USER MOD Single : A 55 TYR OH : rot -148:sc= 1.25 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.0499 X(o=-0.05,f=-0.32) USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 152:sc= 1.16 (180deg=-0.223) USER MOD Single : A 91 LYS NZ :NH3+ -164:sc= 0.298 (180deg=0.14) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 178:sc= 0.965 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -13.751 4.923 0.231 1.00 0.00 N ATOM 2 CA VAL A 22 -12.636 5.085 -0.709 1.00 0.00 C ATOM 3 C VAL A 22 -12.063 3.695 -0.933 1.00 0.00 C ATOM 4 O VAL A 22 -11.534 3.094 -0.003 1.00 0.00 O ATOM 5 CB VAL A 22 -11.559 6.069 -0.214 1.00 0.00 C ATOM 6 CG1 VAL A 22 -10.669 6.462 -1.400 1.00 0.00 C ATOM 7 CG2 VAL A 22 -12.148 7.351 0.389 1.00 0.00 C ATOM 0 HA VAL A 22 -12.997 5.526 -1.638 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.997 5.562 0.570 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.901 7.159 -1.064 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.195 5.570 -1.810 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.277 6.936 -2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.339 8.003 0.719 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.745 7.866 -0.364 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -12.779 7.096 1.241 1.00 0.00 H new ATOM 19 N ASP A 23 -12.298 3.152 -2.119 1.00 0.00 N ATOM 20 CA ASP A 23 -12.204 1.739 -2.402 1.00 0.00 C ATOM 21 C ASP A 23 -10.734 1.352 -2.440 1.00 0.00 C ATOM 22 O ASP A 23 -9.981 1.783 -3.312 1.00 0.00 O ATOM 23 CB ASP A 23 -12.945 1.463 -3.716 1.00 0.00 C ATOM 24 CG ASP A 23 -14.396 1.923 -3.634 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.579 3.141 -3.387 1.00 0.00 O ATOM 26 OD2 ASP A 23 -15.284 1.059 -3.772 1.00 0.00 O ATOM 0 H ASP A 23 -12.567 3.706 -2.932 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.674 1.128 -1.632 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.443 1.977 -4.535 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.910 0.397 -3.940 1.00 0.00 H new ATOM 31 N ALA A 24 -10.316 0.588 -1.433 1.00 0.00 N ATOM 32 CA ALA A 24 -8.917 0.378 -1.126 1.00 0.00 C ATOM 33 C ALA A 24 -8.140 -0.166 -2.319 1.00 0.00 C ATOM 34 O ALA A 24 -7.086 0.361 -2.678 1.00 0.00 O ATOM 35 CB ALA A 24 -8.805 -0.566 0.057 1.00 0.00 C ATOM 0 H ALA A 24 -10.952 0.096 -0.805 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.474 1.342 -0.877 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.754 -0.729 0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.308 -0.129 0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.273 -1.519 -0.192 1.00 0.00 H new ATOM 41 N GLU A 25 -8.669 -1.220 -2.947 1.00 0.00 N ATOM 42 CA GLU A 25 -8.020 -1.755 -4.126 1.00 0.00 C ATOM 43 C GLU A 25 -7.961 -0.677 -5.205 1.00 0.00 C ATOM 44 O GLU A 25 -6.930 -0.543 -5.838 1.00 0.00 O ATOM 45 CB GLU A 25 -8.654 -3.069 -4.604 1.00 0.00 C ATOM 46 CG GLU A 25 -9.704 -2.898 -5.710 1.00 0.00 C ATOM 47 CD GLU A 25 -10.340 -4.227 -6.099 1.00 0.00 C ATOM 48 OE1 GLU A 25 -9.807 -5.268 -5.658 1.00 0.00 O ATOM 49 OE2 GLU A 25 -11.348 -4.169 -6.833 1.00 0.00 O ATOM 0 H GLU A 25 -9.521 -1.702 -2.662 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.996 -2.029 -3.872 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.865 -3.728 -4.967 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.118 -3.566 -3.752 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.479 -2.210 -5.372 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.238 -2.448 -6.587 1.00 0.00 H new ATOM 56 N ALA A 26 -9.026 0.109 -5.405 1.00 0.00 N ATOM 57 CA ALA A 26 -9.077 1.118 -6.457 1.00 0.00 C ATOM 58 C ALA A 26 -7.993 2.173 -6.256 1.00 0.00 C ATOM 59 O ALA A 26 -7.278 2.497 -7.203 1.00 0.00 O ATOM 60 CB ALA A 26 -10.456 1.772 -6.535 1.00 0.00 C ATOM 0 H ALA A 26 -9.874 0.059 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.891 0.613 -7.405 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.460 2.519 -7.329 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.208 1.012 -6.748 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.685 2.252 -5.584 1.00 0.00 H new ATOM 66 N VAL A 27 -7.852 2.685 -5.025 1.00 0.00 N ATOM 67 CA VAL A 27 -6.698 3.497 -4.638 1.00 0.00 C ATOM 68 C VAL A 27 -5.454 2.782 -5.131 1.00 0.00 C ATOM 69 O VAL A 27 -4.725 3.301 -5.969 1.00 0.00 O ATOM 70 CB VAL A 27 -6.650 3.715 -3.113 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.359 4.422 -2.671 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.847 4.546 -2.649 1.00 0.00 C ATOM 0 H VAL A 27 -8.532 2.547 -4.277 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.768 4.488 -5.086 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.680 2.726 -2.656 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.369 4.555 -1.589 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.498 3.817 -2.955 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.294 5.396 -3.155 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.794 4.689 -1.570 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.830 5.517 -3.144 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.771 4.026 -2.902 1.00 0.00 H new ATOM 82 N VAL A 28 -5.200 1.577 -4.637 1.00 0.00 N ATOM 83 CA VAL A 28 -3.906 0.968 -4.852 1.00 0.00 C ATOM 84 C VAL A 28 -3.604 0.721 -6.339 1.00 0.00 C ATOM 85 O VAL A 28 -2.520 1.052 -6.834 1.00 0.00 O ATOM 86 CB VAL A 28 -3.808 -0.227 -3.898 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.628 -1.124 -4.244 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.722 0.310 -2.457 1.00 0.00 C ATOM 0 H VAL A 28 -5.860 1.017 -4.097 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.086 1.640 -4.599 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.696 -0.851 -3.997 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.590 -1.961 -3.546 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.745 -1.503 -5.259 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.703 -0.552 -4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.651 -0.526 -1.761 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.839 0.942 -2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.614 0.895 -2.233 1.00 0.00 H new ATOM 98 N GLN A 29 -4.623 0.249 -7.049 1.00 0.00 N ATOM 99 CA GLN A 29 -4.725 0.025 -8.481 1.00 0.00 C ATOM 100 C GLN A 29 -4.674 1.321 -9.304 1.00 0.00 C ATOM 101 O GLN A 29 -4.756 1.256 -10.526 1.00 0.00 O ATOM 102 CB GLN A 29 -6.001 -0.801 -8.745 1.00 0.00 C ATOM 103 CG GLN A 29 -5.857 -2.248 -8.245 1.00 0.00 C ATOM 104 CD GLN A 29 -4.771 -3.009 -9.003 1.00 0.00 C ATOM 105 OE1 GLN A 29 -4.545 -2.770 -10.185 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.059 -3.905 -8.328 1.00 0.00 N ATOM 0 H GLN A 29 -5.490 -0.013 -6.581 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.851 -0.533 -8.817 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.849 -0.328 -8.250 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.217 -0.805 -9.813 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.620 -2.242 -7.181 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.809 -2.767 -8.357 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.266 -4.086 -7.346 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.305 -4.412 -8.792 1.00 0.00 H new ATOM 115 N GLN A 30 -4.517 2.492 -8.673 1.00 0.00 N ATOM 116 CA GLN A 30 -4.214 3.742 -9.368 1.00 0.00 C ATOM 117 C GLN A 30 -3.029 4.512 -8.756 1.00 0.00 C ATOM 118 O GLN A 30 -2.417 5.323 -9.444 1.00 0.00 O ATOM 119 CB GLN A 30 -5.492 4.598 -9.450 1.00 0.00 C ATOM 120 CG GLN A 30 -5.778 5.064 -10.885 1.00 0.00 C ATOM 121 CD GLN A 30 -4.738 6.052 -11.404 1.00 0.00 C ATOM 122 OE1 GLN A 30 -3.973 5.745 -12.311 1.00 0.00 O ATOM 123 NE2 GLN A 30 -4.718 7.258 -10.846 1.00 0.00 N ATOM 0 H GLN A 30 -4.598 2.595 -7.661 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.885 3.495 -10.377 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.340 4.021 -9.080 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.389 5.467 -8.800 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.809 4.197 -11.544 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.764 5.528 -10.922 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.368 7.482 -10.093 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.053 7.959 -11.171 1.00 0.00 H new ATOM 132 N LYS A 31 -2.706 4.297 -7.477 1.00 0.00 N ATOM 133 CA LYS A 31 -1.807 5.137 -6.694 1.00 0.00 C ATOM 134 C LYS A 31 -0.547 4.393 -6.238 1.00 0.00 C ATOM 135 O LYS A 31 0.431 5.055 -5.892 1.00 0.00 O ATOM 136 CB LYS A 31 -2.598 5.748 -5.517 1.00 0.00 C ATOM 137 CG LYS A 31 -2.896 7.232 -5.751 1.00 0.00 C ATOM 138 CD LYS A 31 -3.954 7.711 -4.749 1.00 0.00 C ATOM 139 CE LYS A 31 -4.204 9.220 -4.871 1.00 0.00 C ATOM 140 NZ LYS A 31 -5.366 9.632 -4.058 1.00 0.00 N ATOM 0 H LYS A 31 -3.076 3.509 -6.946 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.436 5.943 -7.327 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.534 5.204 -5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.029 5.631 -4.595 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.984 7.818 -5.639 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.251 7.385 -6.770 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.886 7.172 -4.918 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.629 7.476 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.318 9.766 -4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.376 9.480 -5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.082 10.392 -3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.123 9.976 -4.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.712 8.819 -3.510 1.00 0.00 H new ATOM 154 N CYS A 32 -0.538 3.052 -6.232 1.00 0.00 N ATOM 155 CA CYS A 32 0.633 2.271 -5.827 1.00 0.00 C ATOM 156 C CYS A 32 1.216 1.498 -7.005 1.00 0.00 C ATOM 157 O CYS A 32 2.437 1.475 -7.189 1.00 0.00 O ATOM 158 CB CYS A 32 0.306 1.314 -4.680 1.00 0.00 C ATOM 159 SG CYS A 32 -0.928 1.968 -3.512 1.00 0.00 S ATOM 0 H CYS A 32 -1.339 2.484 -6.507 1.00 0.00 H new ATOM 0 HA CYS A 32 1.380 2.981 -5.473 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.061 0.375 -5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.223 1.085 -4.136 1.00 0.00 H new ATOM 164 N ILE A 33 0.345 0.881 -7.816 1.00 0.00 N ATOM 165 CA ILE A 33 0.778 0.097 -8.968 1.00 0.00 C ATOM 166 C ILE A 33 1.730 0.892 -9.864 1.00 0.00 C ATOM 167 O ILE A 33 2.633 0.312 -10.459 1.00 0.00 O ATOM 168 CB ILE A 33 -0.411 -0.461 -9.764 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.319 0.622 -10.363 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.194 -1.469 -8.915 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.185 0.050 -11.490 1.00 0.00 C ATOM 0 H ILE A 33 -0.667 0.914 -7.690 1.00 0.00 H new ATOM 0 HA ILE A 33 1.331 -0.758 -8.580 1.00 0.00 H new ATOM 0 HB ILE A 33 0.004 -0.982 -10.627 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.958 1.038 -9.584 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.710 1.441 -10.747 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.034 -1.856 -9.492 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.539 -2.292 -8.631 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.567 -0.976 -8.017 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.819 0.838 -11.897 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.543 -0.343 -12.278 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.810 -0.752 -11.097 1.00 0.00 H new ATOM 183 N SER A 34 1.564 2.221 -9.893 1.00 0.00 N ATOM 184 CA SER A 34 2.476 3.163 -10.525 1.00 0.00 C ATOM 185 C SER A 34 3.950 2.768 -10.370 1.00 0.00 C ATOM 186 O SER A 34 4.711 2.923 -11.323 1.00 0.00 O ATOM 187 CB SER A 34 2.237 4.565 -9.952 1.00 0.00 C ATOM 188 OG SER A 34 0.997 5.088 -10.393 1.00 0.00 O ATOM 0 H SER A 34 0.761 2.678 -9.460 1.00 0.00 H new ATOM 0 HA SER A 34 2.266 3.152 -11.595 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.252 4.524 -8.863 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.045 5.229 -10.257 1.00 0.00 H new ATOM 0 HG SER A 34 0.865 5.982 -10.014 1.00 0.00 H new ATOM 194 N CYS A 35 4.352 2.275 -9.189 1.00 0.00 N ATOM 195 CA CYS A 35 5.701 1.762 -8.960 1.00 0.00 C ATOM 196 C CYS A 35 5.662 0.264 -8.644 1.00 0.00 C ATOM 197 O CYS A 35 6.494 -0.493 -9.144 1.00 0.00 O ATOM 198 CB CYS A 35 6.421 2.568 -7.869 1.00 0.00 C ATOM 199 SG CYS A 35 6.115 4.348 -8.100 1.00 0.00 S ATOM 0 H CYS A 35 3.747 2.223 -8.369 1.00 0.00 H new ATOM 0 HA CYS A 35 6.279 1.885 -9.876 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.071 2.256 -6.885 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.492 2.368 -7.905 1.00 0.00 H new ATOM 204 N HIS A 36 4.708 -0.184 -7.822 1.00 0.00 N ATOM 205 CA HIS A 36 4.660 -1.569 -7.366 1.00 0.00 C ATOM 206 C HIS A 36 4.268 -2.567 -8.472 1.00 0.00 C ATOM 207 O HIS A 36 4.561 -3.757 -8.339 1.00 0.00 O ATOM 208 CB HIS A 36 3.810 -1.672 -6.090 1.00 0.00 C ATOM 209 CG HIS A 36 4.482 -1.047 -4.880 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.395 -1.685 -4.063 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.293 0.218 -4.373 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.722 -0.827 -3.083 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.090 0.348 -3.225 1.00 0.00 N ATOM 0 H HIS A 36 3.955 0.401 -7.459 1.00 0.00 H new ATOM 0 HA HIS A 36 5.673 -1.875 -7.104 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.850 -1.184 -6.259 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.602 -2.722 -5.882 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.754 -2.632 -4.182 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.645 0.977 -4.786 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.408 -1.054 -2.281 1.00 0.00 H new ATOM 221 N GLY A 37 3.682 -2.107 -9.586 1.00 0.00 N ATOM 222 CA GLY A 37 3.540 -2.875 -10.820 1.00 0.00 C ATOM 223 C GLY A 37 2.098 -2.906 -11.326 1.00 0.00 C ATOM 224 O GLY A 37 1.700 -2.075 -12.136 1.00 0.00 O ATOM 0 H GLY A 37 3.286 -1.169 -9.650 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.182 -2.445 -11.588 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.885 -3.895 -10.651 1.00 0.00 H new ATOM 228 N GLY A 38 1.326 -3.896 -10.874 1.00 0.00 N ATOM 229 CA GLY A 38 -0.065 -4.098 -11.272 1.00 0.00 C ATOM 230 C GLY A 38 -0.740 -4.988 -10.236 1.00 0.00 C ATOM 231 O GLY A 38 -1.575 -4.542 -9.455 1.00 0.00 O ATOM 0 H GLY A 38 1.659 -4.593 -10.208 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.581 -3.141 -11.343 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.114 -4.560 -12.258 1.00 0.00 H new ATOM 235 N ASP A 39 -0.278 -6.235 -10.153 1.00 0.00 N ATOM 236 CA ASP A 39 -0.641 -7.171 -9.097 1.00 0.00 C ATOM 237 C ASP A 39 0.090 -6.860 -7.784 1.00 0.00 C ATOM 238 O ASP A 39 -0.040 -7.614 -6.825 1.00 0.00 O ATOM 239 CB ASP A 39 -0.367 -8.603 -9.565 1.00 0.00 C ATOM 240 CG ASP A 39 -1.248 -8.976 -10.746 1.00 0.00 C ATOM 241 OD1 ASP A 39 -0.816 -8.662 -11.876 1.00 0.00 O ATOM 242 OD2 ASP A 39 -2.330 -9.546 -10.492 1.00 0.00 O ATOM 0 H ASP A 39 0.372 -6.628 -10.833 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.706 -7.065 -8.891 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.682 -8.702 -9.845 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.544 -9.297 -8.743 1.00 0.00 H new ATOM 247 N LEU A 40 0.897 -5.785 -7.746 1.00 0.00 N ATOM 248 CA LEU A 40 1.629 -5.326 -6.564 1.00 0.00 C ATOM 249 C LEU A 40 2.773 -6.288 -6.240 1.00 0.00 C ATOM 250 O LEU A 40 3.304 -6.296 -5.129 1.00 0.00 O ATOM 251 CB LEU A 40 0.669 -5.114 -5.387 1.00 0.00 C ATOM 252 CG LEU A 40 -0.572 -4.289 -5.782 1.00 0.00 C ATOM 253 CD1 LEU A 40 -1.754 -4.729 -4.916 1.00 0.00 C ATOM 254 CD2 LEU A 40 -0.301 -2.792 -5.656 1.00 0.00 C ATOM 0 H LEU A 40 1.059 -5.198 -8.564 1.00 0.00 H new ATOM 0 HA LEU A 40 2.084 -4.357 -6.771 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.350 -6.083 -5.002 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.196 -4.608 -4.578 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.815 -4.472 -6.829 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.638 -4.152 -5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.949 -5.789 -5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.518 -4.560 -3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.194 -2.235 -5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.040 -2.555 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.524 -2.515 -6.312 1.00 0.00 H new ATOM 266 N THR A 41 3.170 -7.065 -7.248 1.00 0.00 N ATOM 267 CA THR A 41 4.184 -8.094 -7.221 1.00 0.00 C ATOM 268 C THR A 41 5.594 -7.500 -7.232 1.00 0.00 C ATOM 269 O THR A 41 6.552 -8.235 -7.011 1.00 0.00 O ATOM 270 CB THR A 41 3.924 -8.984 -8.442 1.00 0.00 C ATOM 271 OG1 THR A 41 3.519 -8.161 -9.526 1.00 0.00 O ATOM 272 CG2 THR A 41 2.786 -9.966 -8.139 1.00 0.00 C ATOM 0 H THR A 41 2.751 -6.976 -8.174 1.00 0.00 H new ATOM 0 HA THR A 41 4.128 -8.676 -6.301 1.00 0.00 H new ATOM 0 HB THR A 41 4.833 -9.534 -8.686 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.072 -7.352 -9.547 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.607 -10.595 -9.011 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.062 -10.592 -7.290 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.879 -9.410 -7.900 1.00 0.00 H new ATOM 280 N GLY A 42 5.730 -6.185 -7.438 1.00 0.00 N ATOM 281 CA GLY A 42 6.954 -5.461 -7.157 1.00 0.00 C ATOM 282 C GLY A 42 7.759 -5.193 -8.423 1.00 0.00 C ATOM 283 O GLY A 42 8.779 -5.835 -8.659 1.00 0.00 O ATOM 0 H GLY A 42 4.982 -5.598 -7.807 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.713 -4.515 -6.673 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.561 -6.033 -6.455 1.00 0.00 H new ATOM 287 N ALA A 43 7.299 -4.241 -9.239 1.00 0.00 N ATOM 288 CA ALA A 43 7.999 -3.846 -10.459 1.00 0.00 C ATOM 289 C ALA A 43 9.183 -2.919 -10.151 1.00 0.00 C ATOM 290 O ALA A 43 10.333 -3.347 -10.181 1.00 0.00 O ATOM 291 CB ALA A 43 7.009 -3.219 -11.445 1.00 0.00 C ATOM 0 H ALA A 43 6.435 -3.726 -9.072 1.00 0.00 H new ATOM 0 HA ALA A 43 8.423 -4.734 -10.928 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.536 -2.926 -12.353 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.234 -3.944 -11.693 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.551 -2.340 -10.992 1.00 0.00 H new ATOM 297 N SER A 44 8.908 -1.640 -9.875 1.00 0.00 N ATOM 298 CA SER A 44 9.906 -0.612 -9.574 1.00 0.00 C ATOM 299 C SER A 44 10.079 -0.425 -8.061 1.00 0.00 C ATOM 300 O SER A 44 10.785 0.487 -7.633 1.00 0.00 O ATOM 301 CB SER A 44 9.502 0.711 -10.234 1.00 0.00 C ATOM 302 OG SER A 44 10.542 1.661 -10.103 1.00 0.00 O ATOM 0 H SER A 44 7.953 -1.282 -9.855 1.00 0.00 H new ATOM 0 HA SER A 44 10.865 -0.938 -9.977 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.281 0.547 -11.289 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.591 1.092 -9.773 1.00 0.00 H new ATOM 0 HG SER A 44 11.061 1.469 -9.294 1.00 0.00 H new ATOM 308 N ALA A 45 9.369 -1.221 -7.266 1.00 0.00 N ATOM 309 CA ALA A 45 9.315 -1.191 -5.818 1.00 0.00 C ATOM 310 C ALA A 45 9.164 -2.654 -5.399 1.00 0.00 C ATOM 311 O ALA A 45 8.808 -3.466 -6.252 1.00 0.00 O ATOM 312 CB ALA A 45 8.102 -0.345 -5.431 1.00 0.00 C ATOM 0 H ALA A 45 8.775 -1.955 -7.651 1.00 0.00 H new ATOM 0 HA ALA A 45 10.190 -0.757 -5.335 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.024 -0.296 -4.345 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.218 0.662 -5.832 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.198 -0.797 -5.840 1.00 0.00 H new ATOM 318 N PRO A 46 9.438 -3.034 -4.144 1.00 0.00 N ATOM 319 CA PRO A 46 9.288 -4.411 -3.710 1.00 0.00 C ATOM 320 C PRO A 46 7.823 -4.847 -3.753 1.00 0.00 C ATOM 321 O PRO A 46 6.902 -4.030 -3.853 1.00 0.00 O ATOM 322 CB PRO A 46 9.860 -4.465 -2.290 1.00 0.00 C ATOM 323 CG PRO A 46 9.653 -3.037 -1.796 1.00 0.00 C ATOM 324 CD PRO A 46 9.909 -2.206 -3.053 1.00 0.00 C ATOM 0 HA PRO A 46 9.816 -5.101 -4.368 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.334 -5.190 -1.668 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.913 -4.747 -2.287 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.646 -2.885 -1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.345 -2.782 -0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.374 -1.257 -3.016 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.968 -1.970 -3.163 1.00 0.00 H new ATOM 332 N ALA A 47 7.626 -6.164 -3.686 1.00 0.00 N ATOM 333 CA ALA A 47 6.320 -6.790 -3.755 1.00 0.00 C ATOM 334 C ALA A 47 5.522 -6.444 -2.501 1.00 0.00 C ATOM 335 O ALA A 47 5.911 -6.858 -1.408 1.00 0.00 O ATOM 336 CB ALA A 47 6.506 -8.303 -3.893 1.00 0.00 C ATOM 0 H ALA A 47 8.389 -6.832 -3.580 1.00 0.00 H new ATOM 0 HA ALA A 47 5.766 -6.424 -4.619 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.530 -8.786 -3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.068 -8.519 -4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.052 -8.683 -3.030 1.00 0.00 H new ATOM 342 N ILE A 48 4.429 -5.687 -2.651 1.00 0.00 N ATOM 343 CA ILE A 48 3.515 -5.401 -1.548 1.00 0.00 C ATOM 344 C ILE A 48 2.204 -6.166 -1.664 1.00 0.00 C ATOM 345 O ILE A 48 1.441 -6.142 -0.709 1.00 0.00 O ATOM 346 CB ILE A 48 3.372 -3.898 -1.224 1.00 0.00 C ATOM 347 CG1 ILE A 48 2.957 -2.949 -2.353 1.00 0.00 C ATOM 348 CG2 ILE A 48 4.729 -3.406 -0.750 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.453 -2.744 -2.455 1.00 0.00 C ATOM 0 H ILE A 48 4.157 -5.259 -3.536 1.00 0.00 H new ATOM 0 HA ILE A 48 3.989 -5.798 -0.650 1.00 0.00 H new ATOM 0 HB ILE A 48 2.557 -3.864 -0.501 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.437 -1.983 -2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.327 -3.341 -3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 48 4.668 -2.344 -0.511 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.027 -3.962 0.139 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.467 -3.558 -1.538 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.234 -2.061 -3.276 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.967 -3.702 -2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.079 -2.322 -1.522 1.00 0.00 H new ATOM 361 N ASP A 49 2.006 -6.948 -2.733 1.00 0.00 N ATOM 362 CA ASP A 49 0.998 -8.004 -2.853 1.00 0.00 C ATOM 363 C ASP A 49 0.724 -8.709 -1.518 1.00 0.00 C ATOM 364 O ASP A 49 -0.424 -8.908 -1.132 1.00 0.00 O ATOM 365 CB ASP A 49 1.486 -9.050 -3.884 1.00 0.00 C ATOM 366 CG ASP A 49 2.757 -9.790 -3.470 1.00 0.00 C ATOM 367 OD1 ASP A 49 3.613 -9.168 -2.797 1.00 0.00 O ATOM 368 OD2 ASP A 49 2.902 -10.998 -3.759 1.00 0.00 O ATOM 0 H ASP A 49 2.572 -6.856 -3.576 1.00 0.00 H new ATOM 0 HA ASP A 49 0.068 -7.537 -3.175 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.692 -9.778 -4.050 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.664 -8.550 -4.836 1.00 0.00 H new ATOM 373 N LYS A 50 1.802 -9.094 -0.839 1.00 0.00 N ATOM 374 CA LYS A 50 1.827 -9.926 0.349 1.00 0.00 C ATOM 375 C LYS A 50 2.144 -9.103 1.595 1.00 0.00 C ATOM 376 O LYS A 50 2.378 -9.675 2.657 1.00 0.00 O ATOM 377 CB LYS A 50 2.814 -11.081 0.142 1.00 0.00 C ATOM 378 CG LYS A 50 4.275 -10.614 0.147 1.00 0.00 C ATOM 379 CD LYS A 50 5.208 -11.787 -0.176 1.00 0.00 C ATOM 380 CE LYS A 50 6.055 -11.539 -1.427 1.00 0.00 C ATOM 381 NZ LYS A 50 5.246 -11.208 -2.620 1.00 0.00 N ATOM 0 H LYS A 50 2.739 -8.812 -1.127 1.00 0.00 H new ATOM 0 HA LYS A 50 0.837 -10.352 0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.670 -11.822 0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.597 -11.575 -0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.412 -9.818 -0.585 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.528 -10.197 1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.866 -11.967 0.674 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.614 -12.690 -0.317 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.752 -10.724 -1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.653 -12.426 -1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.823 -11.333 -3.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.419 -11.837 -2.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.926 -10.220 -2.559 1.00 0.00 H new ATOM 395 N ALA A 51 2.252 -7.776 1.469 1.00 0.00 N ATOM 396 CA ALA A 51 2.635 -6.905 2.569 1.00 0.00 C ATOM 397 C ALA A 51 1.832 -7.215 3.830 1.00 0.00 C ATOM 398 O ALA A 51 2.410 -7.210 4.904 1.00 0.00 O ATOM 399 CB ALA A 51 2.490 -5.441 2.164 1.00 0.00 C ATOM 0 H ALA A 51 2.074 -7.281 0.595 1.00 0.00 H new ATOM 0 HA ALA A 51 3.683 -7.092 2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.780 -4.802 2.998 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.133 -5.235 1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.453 -5.239 1.896 1.00 0.00 H new ATOM 405 N GLY A 52 0.540 -7.545 3.716 1.00 0.00 N ATOM 406 CA GLY A 52 -0.257 -7.961 4.860 1.00 0.00 C ATOM 407 C GLY A 52 0.311 -9.157 5.632 1.00 0.00 C ATOM 408 O GLY A 52 0.101 -9.275 6.836 1.00 0.00 O ATOM 0 H GLY A 52 0.028 -7.529 2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.355 -7.118 5.544 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.260 -8.211 4.516 1.00 0.00 H new ATOM 412 N ALA A 53 0.984 -10.085 4.946 1.00 0.00 N ATOM 413 CA ALA A 53 1.668 -11.198 5.591 1.00 0.00 C ATOM 414 C ALA A 53 2.932 -10.707 6.297 1.00 0.00 C ATOM 415 O ALA A 53 3.205 -11.100 7.428 1.00 0.00 O ATOM 416 CB ALA A 53 2.023 -12.281 4.564 1.00 0.00 C ATOM 0 H ALA A 53 1.067 -10.082 3.929 1.00 0.00 H new ATOM 0 HA ALA A 53 0.997 -11.630 6.333 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.533 -13.104 5.065 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.111 -12.651 4.095 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.677 -11.859 3.801 1.00 0.00 H new ATOM 422 N ASN A 54 3.726 -9.877 5.616 1.00 0.00 N ATOM 423 CA ASN A 54 5.025 -9.443 6.128 1.00 0.00 C ATOM 424 C ASN A 54 4.887 -8.417 7.250 1.00 0.00 C ATOM 425 O ASN A 54 5.718 -8.395 8.154 1.00 0.00 O ATOM 426 CB ASN A 54 5.882 -8.845 5.006 1.00 0.00 C ATOM 427 CG ASN A 54 6.447 -9.921 4.090 1.00 0.00 C ATOM 428 OD1 ASN A 54 5.859 -10.251 3.068 1.00 0.00 O ATOM 429 ND2 ASN A 54 7.598 -10.488 4.434 1.00 0.00 N ATOM 0 H ASN A 54 3.488 -9.491 4.702 1.00 0.00 H new ATOM 0 HA ASN A 54 5.512 -10.331 6.531 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.281 -8.149 4.421 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.701 -8.271 5.441 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.007 -11.212 3.843 1.00 0.00 H new ATOM 0 HD22 ASN A 54 8.073 -10.200 5.289 1.00 0.00 H new ATOM 436 N TYR A 55 3.889 -7.538 7.150 1.00 0.00 N ATOM 437 CA TYR A 55 3.742 -6.335 7.957 1.00 0.00 C ATOM 438 C TYR A 55 2.273 -6.180 8.355 1.00 0.00 C ATOM 439 O TYR A 55 1.381 -6.604 7.622 1.00 0.00 O ATOM 440 CB TYR A 55 4.198 -5.106 7.152 1.00 0.00 C ATOM 441 CG TYR A 55 5.505 -5.249 6.391 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.691 -5.570 7.077 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.541 -5.042 4.998 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.892 -5.735 6.365 1.00 0.00 C ATOM 445 CE2 TYR A 55 6.755 -5.158 4.295 1.00 0.00 C ATOM 446 CZ TYR A 55 7.931 -5.504 4.981 1.00 0.00 C ATOM 447 OH TYR A 55 9.107 -5.665 4.312 1.00 0.00 O ATOM 0 H TYR A 55 3.132 -7.653 6.476 1.00 0.00 H new ATOM 0 HA TYR A 55 4.358 -6.416 8.852 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.413 -4.853 6.440 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.291 -4.263 7.837 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.679 -5.690 8.150 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.634 -4.793 4.467 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.788 -6.041 6.885 1.00 0.00 H new ATOM 0 HE2 TYR A 55 6.782 -4.981 3.230 1.00 0.00 H new ATOM 0 HH TYR A 55 9.143 -5.040 3.558 1.00 0.00 H new ATOM 457 N SER A 56 2.017 -5.567 9.508 1.00 0.00 N ATOM 458 CA SER A 56 0.682 -5.370 10.047 1.00 0.00 C ATOM 459 C SER A 56 0.074 -4.080 9.490 1.00 0.00 C ATOM 460 O SER A 56 0.796 -3.196 9.024 1.00 0.00 O ATOM 461 CB SER A 56 0.772 -5.377 11.577 1.00 0.00 C ATOM 462 OG SER A 56 1.341 -6.608 11.980 1.00 0.00 O ATOM 0 H SER A 56 2.752 -5.186 10.104 1.00 0.00 H new ATOM 0 HA SER A 56 0.015 -6.177 9.744 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.382 -4.544 11.926 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.218 -5.253 12.017 1.00 0.00 H new ATOM 0 HG SER A 56 1.409 -6.632 12.957 1.00 0.00 H new ATOM 468 N GLU A 57 -1.260 -3.976 9.521 1.00 0.00 N ATOM 469 CA GLU A 57 -1.983 -2.864 8.913 1.00 0.00 C ATOM 470 C GLU A 57 -1.403 -1.519 9.375 1.00 0.00 C ATOM 471 O GLU A 57 -1.095 -0.669 8.546 1.00 0.00 O ATOM 472 CB GLU A 57 -3.505 -3.035 9.098 1.00 0.00 C ATOM 473 CG GLU A 57 -4.017 -2.935 10.542 1.00 0.00 C ATOM 474 CD GLU A 57 -4.663 -1.581 10.816 1.00 0.00 C ATOM 475 OE1 GLU A 57 -4.051 -0.569 10.414 1.00 0.00 O ATOM 476 OE2 GLU A 57 -5.772 -1.590 11.392 1.00 0.00 O ATOM 0 H GLU A 57 -1.865 -4.664 9.970 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.837 -2.868 7.833 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.012 -2.278 8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.794 -4.006 8.696 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.741 -3.728 10.728 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.189 -3.090 11.234 1.00 0.00 H new ATOM 483 N GLU A 58 -1.133 -1.382 10.675 1.00 0.00 N ATOM 484 CA GLU A 58 -0.479 -0.234 11.288 1.00 0.00 C ATOM 485 C GLU A 58 0.831 0.158 10.582 1.00 0.00 C ATOM 486 O GLU A 58 1.055 1.328 10.267 1.00 0.00 O ATOM 487 CB GLU A 58 -0.275 -0.550 12.778 1.00 0.00 C ATOM 488 CG GLU A 58 0.587 -1.800 13.022 1.00 0.00 C ATOM 489 CD GLU A 58 0.251 -2.471 14.345 1.00 0.00 C ATOM 490 OE1 GLU A 58 0.624 -1.895 15.389 1.00 0.00 O ATOM 491 OE2 GLU A 58 -0.386 -3.544 14.276 1.00 0.00 O ATOM 0 H GLU A 58 -1.377 -2.102 11.355 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.115 0.645 11.181 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.194 0.306 13.263 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.248 -0.690 13.249 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.438 -2.509 12.207 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.641 -1.522 13.013 1.00 0.00 H new ATOM 498 N GLU A 59 1.703 -0.817 10.318 1.00 0.00 N ATOM 499 CA GLU A 59 2.986 -0.589 9.671 1.00 0.00 C ATOM 500 C GLU A 59 2.752 -0.058 8.257 1.00 0.00 C ATOM 501 O GLU A 59 3.358 0.922 7.826 1.00 0.00 O ATOM 502 CB GLU A 59 3.776 -1.906 9.635 1.00 0.00 C ATOM 503 CG GLU A 59 4.065 -2.459 11.036 1.00 0.00 C ATOM 504 CD GLU A 59 4.833 -3.768 10.948 1.00 0.00 C ATOM 505 OE1 GLU A 59 6.076 -3.699 10.846 1.00 0.00 O ATOM 506 OE2 GLU A 59 4.152 -4.817 10.943 1.00 0.00 O ATOM 0 H GLU A 59 1.532 -1.795 10.552 1.00 0.00 H new ATOM 0 HA GLU A 59 3.562 0.149 10.229 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.215 -2.646 9.065 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.718 -1.746 9.110 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.641 -1.731 11.608 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.128 -2.616 11.571 1.00 0.00 H new ATOM 513 N ILE A 60 1.853 -0.720 7.528 1.00 0.00 N ATOM 514 CA ILE A 60 1.548 -0.384 6.144 1.00 0.00 C ATOM 515 C ILE A 60 0.982 1.039 6.105 1.00 0.00 C ATOM 516 O ILE A 60 1.455 1.877 5.343 1.00 0.00 O ATOM 517 CB ILE A 60 0.598 -1.437 5.538 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.222 -2.845 5.604 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.249 -1.097 4.084 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.254 -3.959 5.195 1.00 0.00 C ATOM 0 H ILE A 60 1.315 -1.509 7.887 1.00 0.00 H new ATOM 0 HA ILE A 60 2.447 -0.402 5.528 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.318 -1.427 6.129 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.097 -2.877 4.955 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.572 -3.032 6.619 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.422 -1.857 3.684 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.241 -0.124 4.045 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.161 -1.068 3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.758 -4.923 5.264 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.610 -3.953 5.860 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.076 -3.795 4.169 1.00 0.00 H new ATOM 532 N LEU A 61 -0.008 1.315 6.956 1.00 0.00 N ATOM 533 CA LEU A 61 -0.619 2.620 7.160 1.00 0.00 C ATOM 534 C LEU A 61 0.454 3.682 7.328 1.00 0.00 C ATOM 535 O LEU A 61 0.498 4.659 6.574 1.00 0.00 O ATOM 536 CB LEU A 61 -1.500 2.564 8.417 1.00 0.00 C ATOM 537 CG LEU A 61 -2.230 3.870 8.762 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.088 4.362 7.596 1.00 0.00 C ATOM 539 CD2 LEU A 61 -3.117 3.637 9.988 1.00 0.00 C ATOM 0 H LEU A 61 -0.422 0.596 7.549 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.227 2.877 6.293 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.241 1.776 8.287 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.877 2.279 9.265 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.483 4.635 8.972 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.589 5.288 7.878 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.454 4.542 6.728 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.834 3.607 7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.639 4.560 10.240 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.845 2.857 9.767 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.499 3.328 10.831 1.00 0.00 H new ATOM 551 N ASP A 62 1.321 3.480 8.325 1.00 0.00 N ATOM 552 CA ASP A 62 2.365 4.446 8.606 1.00 0.00 C ATOM 553 C ASP A 62 3.216 4.642 7.357 1.00 0.00 C ATOM 554 O ASP A 62 3.448 5.768 6.935 1.00 0.00 O ATOM 555 CB ASP A 62 3.218 4.017 9.799 1.00 0.00 C ATOM 556 CG ASP A 62 4.239 5.103 10.106 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.822 6.145 10.663 1.00 0.00 O ATOM 558 OD2 ASP A 62 5.408 4.908 9.715 1.00 0.00 O ATOM 0 H ASP A 62 1.315 2.665 8.938 1.00 0.00 H new ATOM 0 HA ASP A 62 1.905 5.396 8.876 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.585 3.841 10.669 1.00 0.00 H new ATOM 0 HB3 ASP A 62 3.725 3.077 9.579 1.00 0.00 H new ATOM 563 N ILE A 63 3.611 3.549 6.707 1.00 0.00 N ATOM 564 CA ILE A 63 4.477 3.623 5.537 1.00 0.00 C ATOM 565 C ILE A 63 3.803 4.409 4.410 1.00 0.00 C ATOM 566 O ILE A 63 4.447 5.230 3.763 1.00 0.00 O ATOM 567 CB ILE A 63 4.927 2.208 5.126 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.172 1.842 5.954 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.194 2.094 3.621 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.695 0.426 5.691 1.00 0.00 C ATOM 0 H ILE A 63 3.343 2.601 6.973 1.00 0.00 H new ATOM 0 HA ILE A 63 5.382 4.179 5.781 1.00 0.00 H new ATOM 0 HB ILE A 63 4.123 1.502 5.332 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.965 2.558 5.737 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.934 1.941 7.013 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.508 1.078 3.383 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.283 2.330 3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.981 2.793 3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.573 0.241 6.310 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.919 -0.300 5.936 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.966 0.327 4.640 1.00 0.00 H new ATOM 582 N ILE A 64 2.510 4.196 4.166 1.00 0.00 N ATOM 583 CA ILE A 64 1.777 4.969 3.170 1.00 0.00 C ATOM 584 C ILE A 64 1.848 6.451 3.522 1.00 0.00 C ATOM 585 O ILE A 64 2.172 7.281 2.674 1.00 0.00 O ATOM 586 CB ILE A 64 0.324 4.486 3.094 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.305 3.054 2.551 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.526 5.398 2.194 1.00 0.00 C ATOM 589 CD1 ILE A 64 -1.027 2.387 2.875 1.00 0.00 C ATOM 0 H ILE A 64 1.950 3.492 4.647 1.00 0.00 H new ATOM 0 HA ILE A 64 2.230 4.825 2.189 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.106 4.516 4.095 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.462 3.064 1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.123 2.481 2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.550 5.026 2.163 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.520 6.412 2.594 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -0.111 5.403 1.186 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.029 1.369 2.484 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -1.168 2.361 3.956 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.838 2.953 2.417 1.00 0.00 H new ATOM 601 N LEU A 65 1.526 6.780 4.773 1.00 0.00 N ATOM 602 CA LEU A 65 1.508 8.154 5.243 1.00 0.00 C ATOM 603 C LEU A 65 2.906 8.793 5.187 1.00 0.00 C ATOM 604 O LEU A 65 3.020 9.975 4.868 1.00 0.00 O ATOM 605 CB LEU A 65 0.933 8.188 6.665 1.00 0.00 C ATOM 606 CG LEU A 65 -0.564 7.826 6.744 1.00 0.00 C ATOM 607 CD1 LEU A 65 -0.904 7.428 8.183 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.429 9.027 6.356 1.00 0.00 C ATOM 0 H LEU A 65 1.271 6.096 5.485 1.00 0.00 H new ATOM 0 HA LEU A 65 0.872 8.745 4.584 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.497 7.497 7.291 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.078 9.185 7.081 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.762 7.004 6.057 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -1.961 7.170 8.249 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.302 6.568 8.475 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.692 8.263 8.851 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.482 8.752 6.418 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.229 9.854 7.037 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.193 9.331 5.336 1.00 0.00 H new ATOM 620 N ASN A 66 3.953 8.024 5.501 1.00 0.00 N ATOM 621 CA ASN A 66 5.316 8.502 5.743 1.00 0.00 C ATOM 622 C ASN A 66 6.194 8.377 4.500 1.00 0.00 C ATOM 623 O ASN A 66 6.792 9.360 4.074 1.00 0.00 O ATOM 624 CB ASN A 66 5.973 7.708 6.884 1.00 0.00 C ATOM 625 CG ASN A 66 5.505 8.132 8.274 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.245 8.769 9.018 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.282 7.764 8.630 1.00 0.00 N ATOM 0 H ASN A 66 3.870 7.012 5.597 1.00 0.00 H new ATOM 0 HA ASN A 66 5.234 9.555 6.013 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.761 6.648 6.746 1.00 0.00 H new ATOM 0 HB3 ASN A 66 7.055 7.827 6.822 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.924 8.010 9.553 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.699 7.235 7.981 1.00 0.00 H new ATOM 634 N GLY A 67 6.310 7.163 3.955 1.00 0.00 N ATOM 635 CA GLY A 67 7.222 6.792 2.881 1.00 0.00 C ATOM 636 C GLY A 67 7.958 5.493 3.224 1.00 0.00 C ATOM 637 O GLY A 67 7.667 4.852 4.233 1.00 0.00 O ATOM 0 H GLY A 67 5.741 6.377 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.666 6.667 1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.943 7.592 2.716 1.00 0.00 H new ATOM 641 N GLN A 68 8.925 5.126 2.381 1.00 0.00 N ATOM 642 CA GLN A 68 9.885 4.041 2.572 1.00 0.00 C ATOM 643 C GLN A 68 10.982 4.284 1.532 1.00 0.00 C ATOM 644 O GLN A 68 10.662 4.318 0.350 1.00 0.00 O ATOM 645 CB GLN A 68 9.272 2.642 2.306 1.00 0.00 C ATOM 646 CG GLN A 68 10.331 1.527 2.326 1.00 0.00 C ATOM 647 CD GLN A 68 10.995 1.236 3.663 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.470 2.135 4.348 1.00 0.00 O ATOM 649 NE2 GLN A 68 11.096 -0.044 4.006 1.00 0.00 N ATOM 0 H GLN A 68 9.066 5.609 1.494 1.00 0.00 H new ATOM 0 HA GLN A 68 10.238 4.042 3.603 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.512 2.432 3.059 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.770 2.646 1.339 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.864 0.608 1.972 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.110 1.785 1.609 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.688 -0.765 3.411 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.581 -0.305 4.864 1.00 0.00 H new ATOM 658 N GLY A 69 12.251 4.410 1.924 1.00 0.00 N ATOM 659 CA GLY A 69 13.355 4.555 0.975 1.00 0.00 C ATOM 660 C GLY A 69 13.060 5.582 -0.130 1.00 0.00 C ATOM 661 O GLY A 69 12.938 6.770 0.160 1.00 0.00 O ATOM 0 H GLY A 69 12.541 4.414 2.902 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.254 4.856 1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.565 3.588 0.519 1.00 0.00 H new ATOM 665 N GLY A 70 12.935 5.140 -1.388 1.00 0.00 N ATOM 666 CA GLY A 70 12.663 6.015 -2.523 1.00 0.00 C ATOM 667 C GLY A 70 11.194 6.445 -2.632 1.00 0.00 C ATOM 668 O GLY A 70 10.878 7.383 -3.361 1.00 0.00 O ATOM 0 H GLY A 70 13.021 4.156 -1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.288 6.905 -2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 70 12.952 5.504 -3.442 1.00 0.00 H new ATOM 672 N MET A 71 10.281 5.753 -1.946 1.00 0.00 N ATOM 673 CA MET A 71 8.857 6.054 -1.957 1.00 0.00 C ATOM 674 C MET A 71 8.626 7.417 -1.297 1.00 0.00 C ATOM 675 O MET A 71 8.980 7.568 -0.127 1.00 0.00 O ATOM 676 CB MET A 71 8.140 4.955 -1.172 1.00 0.00 C ATOM 677 CG MET A 71 6.617 5.005 -1.184 1.00 0.00 C ATOM 678 SD MET A 71 5.925 3.540 -0.370 1.00 0.00 S ATOM 679 CE MET A 71 4.376 4.223 0.271 1.00 0.00 C ATOM 0 H MET A 71 10.520 4.954 -1.358 1.00 0.00 H new ATOM 0 HA MET A 71 8.473 6.092 -2.976 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.454 3.990 -1.569 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.476 4.999 -0.136 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.273 5.906 -0.677 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.257 5.061 -2.211 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.827 3.445 0.802 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.595 5.043 0.955 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.771 4.593 -0.557 1.00 0.00 H new ATOM 689 N PRO A 72 8.013 8.390 -1.993 1.00 0.00 N ATOM 690 CA PRO A 72 7.860 9.747 -1.491 1.00 0.00 C ATOM 691 C PRO A 72 6.980 9.788 -0.246 1.00 0.00 C ATOM 692 O PRO A 72 7.205 10.601 0.647 1.00 0.00 O ATOM 693 CB PRO A 72 7.264 10.557 -2.647 1.00 0.00 C ATOM 694 CG PRO A 72 6.540 9.507 -3.487 1.00 0.00 C ATOM 695 CD PRO A 72 7.421 8.269 -3.315 1.00 0.00 C ATOM 0 HA PRO A 72 8.816 10.166 -1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 72 6.579 11.324 -2.287 1.00 0.00 H new ATOM 0 HB3 PRO A 72 8.039 11.065 -3.221 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.525 9.334 -3.130 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.464 9.807 -4.532 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.833 7.355 -3.399 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.190 8.225 -4.086 1.00 0.00 H new ATOM 703 N GLY A 73 5.975 8.913 -0.194 1.00 0.00 N ATOM 704 CA GLY A 73 5.092 8.806 0.943 1.00 0.00 C ATOM 705 C GLY A 73 4.025 9.889 0.924 1.00 0.00 C ATOM 706 O GLY A 73 4.042 10.822 0.123 1.00 0.00 O ATOM 0 H GLY A 73 5.759 8.261 -0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.616 7.825 0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.671 8.881 1.863 1.00 0.00 H new ATOM 710 N GLY A 74 3.037 9.708 1.792 1.00 0.00 N ATOM 711 CA GLY A 74 1.903 10.598 1.923 1.00 0.00 C ATOM 712 C GLY A 74 1.047 10.630 0.658 1.00 0.00 C ATOM 713 O GLY A 74 0.310 11.601 0.472 1.00 0.00 O ATOM 0 H GLY A 74 3.007 8.918 2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.290 10.281 2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 74 2.257 11.605 2.146 1.00 0.00 H new ATOM 717 N ILE A 75 1.140 9.570 -0.152 1.00 0.00 N ATOM 718 CA ILE A 75 0.464 9.365 -1.430 1.00 0.00 C ATOM 719 C ILE A 75 -1.043 9.209 -1.211 1.00 0.00 C ATOM 720 O ILE A 75 -1.844 9.606 -2.058 1.00 0.00 O ATOM 721 CB ILE A 75 1.082 8.114 -2.090 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.531 8.404 -2.530 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.275 7.605 -3.294 1.00 0.00 C ATOM 724 CD1 ILE A 75 3.401 7.151 -2.408 1.00 0.00 C ATOM 0 H ILE A 75 1.734 8.777 0.090 1.00 0.00 H new ATOM 0 HA ILE A 75 0.599 10.224 -2.087 1.00 0.00 H new ATOM 0 HB ILE A 75 1.065 7.328 -1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 75 2.538 8.757 -3.561 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.949 9.202 -1.917 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.762 6.724 -3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.733 7.343 -2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 75 0.222 8.386 -4.053 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.418 7.382 -2.724 1.00 0.00 H new ATOM 0 HD12 ILE A 75 3.411 6.815 -1.371 1.00 0.00 H new ATOM 0 HD13 ILE A 75 2.994 6.363 -3.041 1.00 0.00 H new ATOM 736 N ALA A 76 -1.416 8.627 -0.069 1.00 0.00 N ATOM 737 CA ALA A 76 -2.780 8.523 0.407 1.00 0.00 C ATOM 738 C ALA A 76 -2.756 8.927 1.877 1.00 0.00 C ATOM 739 O ALA A 76 -1.704 8.825 2.512 1.00 0.00 O ATOM 740 CB ALA A 76 -3.271 7.085 0.220 1.00 0.00 C ATOM 0 H ALA A 76 -0.743 8.201 0.568 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.463 9.169 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.298 7.002 0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.232 6.822 -0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.634 6.406 0.787 1.00 0.00 H new ATOM 746 N LYS A 77 -3.869 9.441 2.409 1.00 0.00 N ATOM 747 CA LYS A 77 -3.978 9.827 3.805 1.00 0.00 C ATOM 748 C LYS A 77 -5.380 9.600 4.363 1.00 0.00 C ATOM 749 O LYS A 77 -6.340 9.420 3.613 1.00 0.00 O ATOM 750 CB LYS A 77 -3.493 11.267 4.035 1.00 0.00 C ATOM 751 CG LYS A 77 -3.638 12.245 2.854 1.00 0.00 C ATOM 752 CD LYS A 77 -2.277 12.461 2.181 1.00 0.00 C ATOM 753 CE LYS A 77 -1.364 13.364 3.029 1.00 0.00 C ATOM 754 NZ LYS A 77 0.057 13.030 2.823 1.00 0.00 N ATOM 0 H LYS A 77 -4.722 9.599 1.873 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.314 9.170 4.366 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -4.038 11.677 4.885 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -2.441 11.230 4.319 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -4.352 11.851 2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -4.034 13.197 3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.792 11.498 2.022 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.423 12.910 1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.536 14.408 2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -1.617 13.254 4.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.640 13.876 2.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 0.338 12.281 3.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 0.198 12.697 1.848 1.00 0.00 H new ATOM 768 N GLY A 78 -5.476 9.615 5.697 1.00 0.00 N ATOM 769 CA GLY A 78 -6.713 9.408 6.431 1.00 0.00 C ATOM 770 C GLY A 78 -7.420 8.152 5.935 1.00 0.00 C ATOM 771 O GLY A 78 -6.760 7.162 5.614 1.00 0.00 O ATOM 0 H GLY A 78 -4.672 9.776 6.304 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.501 9.317 7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.365 10.273 6.309 1.00 0.00 H new ATOM 775 N ALA A 79 -8.746 8.241 5.784 1.00 0.00 N ATOM 776 CA ALA A 79 -9.613 7.179 5.287 1.00 0.00 C ATOM 777 C ALA A 79 -9.003 6.418 4.109 1.00 0.00 C ATOM 778 O ALA A 79 -9.159 5.204 4.016 1.00 0.00 O ATOM 779 CB ALA A 79 -10.971 7.768 4.897 1.00 0.00 C ATOM 0 H ALA A 79 -9.260 9.091 6.015 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.738 6.455 6.092 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.619 6.974 4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.430 8.233 5.770 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.832 8.517 4.118 1.00 0.00 H new ATOM 785 N GLU A 80 -8.312 7.119 3.205 1.00 0.00 N ATOM 786 CA GLU A 80 -7.659 6.497 2.069 1.00 0.00 C ATOM 787 C GLU A 80 -6.583 5.515 2.556 1.00 0.00 C ATOM 788 O GLU A 80 -6.642 4.322 2.256 1.00 0.00 O ATOM 789 CB GLU A 80 -7.094 7.600 1.163 1.00 0.00 C ATOM 790 CG GLU A 80 -6.782 7.095 -0.247 1.00 0.00 C ATOM 791 CD GLU A 80 -6.176 8.174 -1.131 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.829 9.256 -0.615 1.00 0.00 O ATOM 793 OE2 GLU A 80 -6.051 7.913 -2.347 1.00 0.00 O ATOM 0 H GLU A 80 -8.195 8.131 3.248 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.369 5.914 1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.811 8.419 1.102 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -6.186 8.004 1.610 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.093 6.253 -0.184 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.698 6.724 -0.708 1.00 0.00 H new ATOM 800 N ALA A 81 -5.600 6.000 3.324 1.00 0.00 N ATOM 801 CA ALA A 81 -4.508 5.166 3.797 1.00 0.00 C ATOM 802 C ALA A 81 -5.022 4.096 4.761 1.00 0.00 C ATOM 803 O ALA A 81 -4.538 2.971 4.730 1.00 0.00 O ATOM 804 CB ALA A 81 -3.427 6.038 4.433 1.00 0.00 C ATOM 0 H ALA A 81 -5.546 6.972 3.628 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.062 4.644 2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.611 5.407 4.786 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.047 6.743 3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.851 6.587 5.274 1.00 0.00 H new ATOM 810 N GLU A 82 -6.008 4.427 5.597 1.00 0.00 N ATOM 811 CA GLU A 82 -6.673 3.483 6.489 1.00 0.00 C ATOM 812 C GLU A 82 -7.290 2.338 5.680 1.00 0.00 C ATOM 813 O GLU A 82 -7.034 1.162 5.946 1.00 0.00 O ATOM 814 CB GLU A 82 -7.746 4.232 7.288 1.00 0.00 C ATOM 815 CG GLU A 82 -7.151 5.295 8.227 1.00 0.00 C ATOM 816 CD GLU A 82 -8.187 6.343 8.619 1.00 0.00 C ATOM 817 OE1 GLU A 82 -9.376 5.970 8.708 1.00 0.00 O ATOM 818 OE2 GLU A 82 -7.779 7.515 8.778 1.00 0.00 O ATOM 0 H GLU A 82 -6.371 5.377 5.672 1.00 0.00 H new ATOM 0 HA GLU A 82 -5.950 3.049 7.180 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.440 4.711 6.597 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.323 3.517 7.874 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.764 4.812 9.124 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.308 5.782 7.738 1.00 0.00 H new ATOM 825 N ALA A 83 -8.095 2.688 4.670 1.00 0.00 N ATOM 826 CA ALA A 83 -8.702 1.720 3.771 1.00 0.00 C ATOM 827 C ALA A 83 -7.618 0.835 3.163 1.00 0.00 C ATOM 828 O ALA A 83 -7.731 -0.390 3.229 1.00 0.00 O ATOM 829 CB ALA A 83 -9.538 2.428 2.700 1.00 0.00 C ATOM 0 H ALA A 83 -8.340 3.655 4.459 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.383 1.079 4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.984 1.686 2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.327 3.008 3.179 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.899 3.094 2.121 1.00 0.00 H new ATOM 835 N VAL A 84 -6.554 1.443 2.612 1.00 0.00 N ATOM 836 CA VAL A 84 -5.425 0.664 2.120 1.00 0.00 C ATOM 837 C VAL A 84 -4.919 -0.283 3.206 1.00 0.00 C ATOM 838 O VAL A 84 -4.789 -1.469 2.953 1.00 0.00 O ATOM 839 CB VAL A 84 -4.251 1.513 1.605 1.00 0.00 C ATOM 840 CG1 VAL A 84 -3.109 0.578 1.181 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.574 2.351 0.368 1.00 0.00 C ATOM 0 H VAL A 84 -6.460 2.453 2.501 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.808 0.106 1.266 1.00 0.00 H new ATOM 0 HB VAL A 84 -3.998 2.184 2.426 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.271 1.170 0.814 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.787 -0.015 2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.457 -0.087 0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.691 2.918 0.072 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.874 1.694 -0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.388 3.039 0.597 1.00 0.00 H new ATOM 851 N ALA A 85 -4.572 0.222 4.386 1.00 0.00 N ATOM 852 CA ALA A 85 -3.961 -0.573 5.441 1.00 0.00 C ATOM 853 C ALA A 85 -4.778 -1.838 5.703 1.00 0.00 C ATOM 854 O ALA A 85 -4.253 -2.949 5.618 1.00 0.00 O ATOM 855 CB ALA A 85 -3.835 0.289 6.694 1.00 0.00 C ATOM 0 H ALA A 85 -4.709 1.201 4.637 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.966 -0.897 5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -3.378 -0.295 7.493 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -3.212 1.157 6.477 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.824 0.622 7.008 1.00 0.00 H new ATOM 861 N ALA A 86 -6.073 -1.661 5.976 1.00 0.00 N ATOM 862 CA ALA A 86 -6.976 -2.772 6.233 1.00 0.00 C ATOM 863 C ALA A 86 -6.995 -3.748 5.051 1.00 0.00 C ATOM 864 O ALA A 86 -6.690 -4.928 5.210 1.00 0.00 O ATOM 865 CB ALA A 86 -8.376 -2.236 6.546 1.00 0.00 C ATOM 0 H ALA A 86 -6.518 -0.745 6.024 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.619 -3.328 7.100 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -9.051 -3.070 6.738 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.332 -1.595 7.426 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.744 -1.661 5.696 1.00 0.00 H new ATOM 871 N TRP A 87 -7.345 -3.257 3.860 1.00 0.00 N ATOM 872 CA TRP A 87 -7.441 -4.083 2.660 1.00 0.00 C ATOM 873 C TRP A 87 -6.130 -4.834 2.406 1.00 0.00 C ATOM 874 O TRP A 87 -6.129 -6.045 2.206 1.00 0.00 O ATOM 875 CB TRP A 87 -7.838 -3.190 1.479 1.00 0.00 C ATOM 876 CG TRP A 87 -7.423 -3.633 0.107 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.135 -4.371 -0.774 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.161 -3.353 -0.553 1.00 0.00 C ATOM 879 NE1 TRP A 87 -7.328 -4.704 -1.848 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.077 -4.127 -1.742 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.063 -2.531 -0.242 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -4.901 -4.163 -2.511 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -3.908 -2.530 -1.032 1.00 0.00 C ATOM 884 CH2 TRP A 87 -3.801 -3.402 -2.117 1.00 0.00 C ATOM 0 H TRP A 87 -7.569 -2.274 3.703 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.209 -4.846 2.792 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.923 -3.086 1.485 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.422 -2.198 1.653 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.170 -4.656 -0.658 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.620 -5.301 -2.622 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -5.112 -1.888 0.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -4.850 -4.775 -3.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.098 -1.854 -0.802 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -2.866 -3.487 -2.651 1.00 0.00 H new ATOM 895 N LEU A 88 -4.995 -4.134 2.406 1.00 0.00 N ATOM 896 CA LEU A 88 -3.720 -4.744 2.070 1.00 0.00 C ATOM 897 C LEU A 88 -3.395 -5.811 3.117 1.00 0.00 C ATOM 898 O LEU A 88 -2.979 -6.919 2.786 1.00 0.00 O ATOM 899 CB LEU A 88 -2.570 -3.734 1.914 1.00 0.00 C ATOM 900 CG LEU A 88 -1.615 -4.120 0.762 1.00 0.00 C ATOM 901 CD1 LEU A 88 -0.377 -3.245 0.737 1.00 0.00 C ATOM 902 CD2 LEU A 88 -1.255 -5.597 0.656 1.00 0.00 C ATOM 0 H LEU A 88 -4.939 -3.142 2.636 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.819 -5.202 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -2.981 -2.742 1.727 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -2.009 -3.676 2.847 1.00 0.00 H new ATOM 0 HG LEU A 88 -2.205 -3.927 -0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 88 0.267 -3.550 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -0.670 -2.204 0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 88 0.163 -3.352 1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -0.581 -5.748 -0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -0.764 -5.919 1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -2.162 -6.183 0.505 1.00 0.00 H new ATOM 914 N ALA A 89 -3.640 -5.496 4.391 1.00 0.00 N ATOM 915 CA ALA A 89 -3.533 -6.473 5.461 1.00 0.00 C ATOM 916 C ALA A 89 -4.404 -7.694 5.183 1.00 0.00 C ATOM 917 O ALA A 89 -3.984 -8.817 5.425 1.00 0.00 O ATOM 918 CB ALA A 89 -3.832 -5.843 6.814 1.00 0.00 C ATOM 0 H ALA A 89 -3.915 -4.564 4.701 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.502 -6.824 5.498 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.744 -6.599 7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.122 -5.039 7.006 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.845 -5.440 6.812 1.00 0.00 H new ATOM 924 N GLU A 90 -5.599 -7.498 4.635 1.00 0.00 N ATOM 925 CA GLU A 90 -6.489 -8.597 4.291 1.00 0.00 C ATOM 926 C GLU A 90 -5.979 -9.359 3.048 1.00 0.00 C ATOM 927 O GLU A 90 -6.271 -10.541 2.883 1.00 0.00 O ATOM 928 CB GLU A 90 -7.925 -8.046 4.187 1.00 0.00 C ATOM 929 CG GLU A 90 -8.572 -8.175 2.802 1.00 0.00 C ATOM 930 CD GLU A 90 -9.872 -7.385 2.701 1.00 0.00 C ATOM 931 OE1 GLU A 90 -10.558 -7.280 3.741 1.00 0.00 O ATOM 932 OE2 GLU A 90 -10.152 -6.894 1.587 1.00 0.00 O ATOM 0 H GLU A 90 -5.975 -6.575 4.418 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.502 -9.357 5.072 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.550 -8.565 4.913 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.915 -6.993 4.470 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -7.874 -7.823 2.042 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -8.770 -9.226 2.591 1.00 0.00 H new ATOM 939 N LYS A 91 -5.146 -8.728 2.212 1.00 0.00 N ATOM 940 CA LYS A 91 -4.672 -9.199 0.908 1.00 0.00 C ATOM 941 C LYS A 91 -3.664 -10.372 0.973 1.00 0.00 C ATOM 942 O LYS A 91 -2.918 -10.640 0.024 1.00 0.00 O ATOM 943 CB LYS A 91 -4.140 -8.018 0.089 1.00 0.00 C ATOM 944 CG LYS A 91 -4.568 -7.958 -1.385 1.00 0.00 C ATOM 945 CD LYS A 91 -3.880 -9.010 -2.263 1.00 0.00 C ATOM 946 CE LYS A 91 -4.538 -10.398 -2.176 1.00 0.00 C ATOM 947 NZ LYS A 91 -3.591 -11.450 -2.577 1.00 0.00 N ATOM 0 H LYS A 91 -4.760 -7.813 2.446 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.536 -9.627 0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.458 -7.095 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -3.051 -8.039 0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.648 -8.093 -1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.348 -6.966 -1.779 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -3.893 -8.673 -3.300 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -2.834 -9.092 -1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -4.881 -10.580 -1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -5.418 -10.430 -2.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -4.111 -12.329 -2.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -3.081 -11.151 -3.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -2.910 -11.615 -1.809 1.00 0.00 H new ATOM 961 N LYS A 92 -3.490 -10.948 2.142 1.00 0.00 N ATOM 962 CA LYS A 92 -2.355 -11.788 2.450 1.00 0.00 C ATOM 963 C LYS A 92 -2.669 -13.274 2.266 1.00 0.00 C ATOM 964 O LYS A 92 -3.610 -13.574 1.497 1.00 0.00 O ATOM 965 CB LYS A 92 -1.959 -11.384 3.850 1.00 0.00 C ATOM 966 CG LYS A 92 -2.913 -11.876 4.949 1.00 0.00 C ATOM 967 CD LYS A 92 -2.551 -11.224 6.291 1.00 0.00 C ATOM 968 CE LYS A 92 -3.772 -11.110 7.216 1.00 0.00 C ATOM 969 NZ LYS A 92 -4.030 -12.363 7.945 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.963 -14.086 2.902 1.00 0.00 O ATOM 0 H LYS A 92 -4.144 -10.844 2.918 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.517 -11.647 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -0.959 -11.767 4.056 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -1.900 -10.297 3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -3.942 -11.634 4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -2.853 -12.961 5.035 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.775 -11.811 6.783 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.136 -10.232 6.113 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.612 -10.302 7.930 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.650 -10.846 6.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.862 -12.243 8.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.208 -13.130 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -3.203 -12.602 8.528 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.279 1.874 -1.969 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.807 0.429 -0.164 1.00 0.00 C HETATM 987 CHB HEC A 93 2.938 0.480 0.147 1.00 0.00 C HETATM 988 CHC HEC A 93 2.910 3.752 -3.527 1.00 0.00 C HETATM 989 CHD HEC A 93 7.677 3.000 -4.273 1.00 0.00 C HETATM 990 NA HEC A 93 5.359 0.715 -0.276 1.00 0.00 N HETATM 991 C1A HEC A 93 6.503 0.259 0.269 1.00 0.00 C HETATM 992 C2A HEC A 93 6.168 -0.547 1.410 1.00 0.00 C HETATM 993 C3A HEC A 93 4.793 -0.583 1.499 1.00 0.00 C HETATM 994 C4A HEC A 93 4.284 0.239 0.421 1.00 0.00 C HETATM 995 CMA HEC A 93 3.973 -1.333 2.520 1.00 0.00 C HETATM 996 CAA HEC A 93 7.202 -1.270 2.236 1.00 0.00 C HETATM 997 CBA HEC A 93 7.850 -2.410 1.462 1.00 0.00 C HETATM 998 CGA HEC A 93 9.201 -2.802 2.047 1.00 0.00 C HETATM 999 O1A HEC A 93 9.387 -4.017 2.265 1.00 0.00 O HETATM 1000 O2A HEC A 93 10.019 -1.881 2.265 1.00 0.00 O HETATM 1001 NB HEC A 93 3.300 2.047 -1.761 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.542 1.360 -0.856 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.170 1.685 -1.117 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.158 2.695 -2.055 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.519 2.882 -2.501 1.00 0.00 C HETATM 1006 CMB HEC A 93 0.003 0.922 -0.544 1.00 0.00 C HETATM 1007 CAB HEC A 93 -0.066 3.313 -2.679 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.974 4.057 -1.692 1.00 0.00 C HETATM 1009 NC HEC A 93 5.303 3.188 -3.583 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.207 3.841 -4.019 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.584 4.630 -5.167 1.00 0.00 C HETATM 1012 C3C HEC A 93 5.930 4.422 -5.388 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.377 3.485 -4.378 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.616 5.392 -6.043 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.762 4.974 -6.532 1.00 0.00 C HETATM 1016 CBC HEC A 93 6.902 6.499 -6.545 1.00 0.00 C HETATM 1017 ND HEC A 93 7.377 1.731 -2.182 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.107 2.210 -3.218 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.468 1.760 -3.042 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.539 1.156 -1.801 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.179 1.082 -1.319 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.538 1.861 -4.099 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.734 0.552 -1.068 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.032 1.359 -0.925 1.00 0.00 C HETATM 1025 CGD HEC A 93 12.898 1.478 -2.164 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.180 0.421 -2.766 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.281 2.631 -2.460 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.232 1.298 -4.981 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.685 2.907 -4.369 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.471 1.451 -3.712 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 2.901 4.698 -6.484 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.083 6.128 -5.441 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.165 5.900 -6.836 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.053 -0.117 -0.869 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.040 0.964 0.545 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.929 1.367 -0.893 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.190 -2.399 2.450 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.222 -0.977 3.520 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 2.913 -1.166 2.329 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.773 2.364 -0.593 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.630 0.906 -0.134 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 5.915 6.954 -6.626 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.379 6.828 -5.622 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.512 6.801 -7.396 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.323 3.365 -0.926 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.415 4.866 -1.222 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.830 4.470 -2.226 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.187 -3.275 1.469 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 7.978 -2.114 0.421 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.401 0.292 -0.063 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 10.986 -0.381 -1.572 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 7.970 -0.565 2.555 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.735 -1.663 3.139 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.391 3.253 -5.057 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.151 4.399 -3.966 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.176 -0.034 0.733 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.601 0.014 0.457 1.00 0.00 H new HETATM 0 H2D HEC A 93 13.853 2.592 -3.255 1.00 0.00 H new HETATM 0 H2A HEC A 93 10.920 -2.178 2.017 1.00 0.00 H new