USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 456 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 22 ASN :FLIP amide:sc= 0.936 F(o=-1.2,f=2.2) USER MOD Set 1.2: A 23 SER OG : rot -38:sc= 1.23 USER MOD Set 2.1: A 5 ASN : amide:sc= -0.517 K(o=-0.41,f=-6.1!) USER MOD Set 2.2: A 13 THR OG1 : rot 81:sc= 0.102 USER MOD Single : A 1 ARG N :NH3+ 170:sc= 1.28 (180deg=1.08) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -3.38 K(o=-3.4,f=-5.5!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -155:sc= 2.11 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.341 USER MOD Single : A 10 THR OG1 : rot -17:sc= 0.377 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0097 USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0295) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0925 USER MOD Single : A 25 TYR OH : rot -176:sc= 0.437 USER MOD Single : A 26 LYS NZ :NH3+ -135:sc= 0.904 (180deg=-1.88!) USER MOD Single : A 27 LYS NZ :NH3+ 129:sc= 1.23 (180deg=0.802) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HE2:sc= 0.0775 K(o=0.078,f=-3.8!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -175:sc= -0.337 (180deg=-0.393) USER MOD Single : A 53 HIS : no HD1:sc=-0.000595 X(o=-0.0006,f=-0.23) USER MOD Single : A 56 GLN : amide:sc= -0.607 K(o=-0.61,f=-1.1) USER MOD Single : A 57 SER OG : rot 8:sc= 0.392 USER MOD Single : A 59 LYS NZ :NH3+ -108:sc= -0.644 (180deg=-2.15!) USER MOD Single : A 61 ASN : amide:sc= -0.687! C(o=-0.69!,f=-14!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.214 5.328 11.941 1.00 0.72 N ATOM 2 CA ARG A 1 -3.638 5.911 10.716 1.00 0.66 C ATOM 3 C ARG A 1 -4.718 5.896 9.631 1.00 0.60 C ATOM 4 O ARG A 1 -5.796 5.337 9.852 1.00 0.85 O ATOM 5 CB ARG A 1 -2.388 5.139 10.259 1.00 0.81 C ATOM 6 CG ARG A 1 -1.075 5.687 10.837 1.00 1.57 C ATOM 7 CD ARG A 1 -0.386 6.723 9.936 1.00 0.79 C ATOM 8 NE ARG A 1 1.075 6.710 10.148 1.00 1.18 N ATOM 9 CZ ARG A 1 1.782 7.584 10.888 1.00 2.31 C ATOM 10 NH1 ARG A 1 1.139 8.475 11.654 1.00 3.19 N ATOM 11 NH2 ARG A 1 3.121 7.581 10.867 1.00 2.79 N ATOM 0 H1 ARG A 1 -3.459 5.170 12.639 1.00 0.72 H new ATOM 0 H2 ARG A 1 -4.921 5.980 12.337 1.00 0.72 H new ATOM 0 H3 ARG A 1 -4.669 4.421 11.713 1.00 0.72 H new ATOM 0 HA ARG A 1 -3.318 6.934 10.913 1.00 0.66 H new ATOM 0 HB2 ARG A 1 -2.493 4.093 10.548 1.00 0.81 H new ATOM 0 HB3 ARG A 1 -2.334 5.165 9.171 1.00 0.81 H new ATOM 0 HG2 ARG A 1 -1.277 6.140 11.807 1.00 1.57 H new ATOM 0 HG3 ARG A 1 -0.390 4.857 11.010 1.00 1.57 H new ATOM 0 HD2 ARG A 1 -0.609 6.509 8.891 1.00 0.79 H new ATOM 0 HD3 ARG A 1 -0.780 7.717 10.149 1.00 0.79 H new ATOM 0 HE ARG A 1 1.600 5.966 9.689 1.00 1.18 H new ATOM 0 HH11 ARG A 1 0.119 8.488 11.674 1.00 3.19 H new ATOM 0 HH12 ARG A 1 1.669 9.140 12.217 1.00 3.19 H new ATOM 0 HH21 ARG A 1 3.620 6.909 10.284 1.00 2.79 H new ATOM 0 HH22 ARG A 1 3.641 8.250 11.434 1.00 2.79 H new ATOM 25 N ILE A 2 -4.407 6.499 8.482 1.00 0.48 N ATOM 26 CA ILE A 2 -5.149 6.384 7.239 1.00 0.56 C ATOM 27 C ILE A 2 -4.123 5.939 6.201 1.00 0.61 C ATOM 28 O ILE A 2 -3.005 6.454 6.198 1.00 0.65 O ATOM 29 CB ILE A 2 -5.736 7.740 6.819 1.00 0.89 C ATOM 30 CG1 ILE A 2 -6.517 8.479 7.921 1.00 1.08 C ATOM 31 CG2 ILE A 2 -6.577 7.637 5.538 1.00 1.10 C ATOM 32 CD1 ILE A 2 -7.818 7.793 8.344 1.00 1.72 C ATOM 0 H ILE A 2 -3.593 7.107 8.396 1.00 0.48 H new ATOM 0 HA ILE A 2 -5.981 5.688 7.341 1.00 0.56 H new ATOM 0 HB ILE A 2 -4.858 8.353 6.617 1.00 0.89 H new ATOM 0 HG12 ILE A 2 -5.875 8.584 8.796 1.00 1.08 H new ATOM 0 HG13 ILE A 2 -6.748 9.486 7.572 1.00 1.08 H new ATOM 0 HG21 ILE A 2 -6.971 8.620 5.281 1.00 1.10 H new ATOM 0 HG22 ILE A 2 -5.954 7.271 4.722 1.00 1.10 H new ATOM 0 HG23 ILE A 2 -7.404 6.946 5.700 1.00 1.10 H new ATOM 0 HD11 ILE A 2 -8.303 8.381 9.123 1.00 1.72 H new ATOM 0 HD12 ILE A 2 -8.483 7.712 7.484 1.00 1.72 H new ATOM 0 HD13 ILE A 2 -7.596 6.797 8.726 1.00 1.72 H new ATOM 44 N CYS A 3 -4.488 5.006 5.328 1.00 0.78 N ATOM 45 CA CYS A 3 -3.659 4.597 4.208 1.00 0.88 C ATOM 46 C CYS A 3 -4.485 4.735 2.942 1.00 0.80 C ATOM 47 O CYS A 3 -5.715 4.632 2.968 1.00 0.92 O ATOM 48 CB CYS A 3 -3.180 3.155 4.394 1.00 0.99 C ATOM 49 SG CYS A 3 -1.976 2.917 5.721 1.00 1.52 S ATOM 0 H CYS A 3 -5.377 4.510 5.382 1.00 0.78 H new ATOM 0 HA CYS A 3 -2.772 5.227 4.143 1.00 0.88 H new ATOM 0 HB2 CYS A 3 -4.046 2.523 4.591 1.00 0.99 H new ATOM 0 HB3 CYS A 3 -2.740 2.810 3.458 1.00 0.99 H new ATOM 54 N TYR A 4 -3.810 4.979 1.824 1.00 0.72 N ATOM 55 CA TYR A 4 -4.457 4.892 0.535 1.00 0.80 C ATOM 56 C TYR A 4 -4.822 3.440 0.270 1.00 0.70 C ATOM 57 O TYR A 4 -4.087 2.545 0.679 1.00 0.67 O ATOM 58 CB TYR A 4 -3.547 5.474 -0.555 1.00 1.07 C ATOM 59 CG TYR A 4 -3.724 6.975 -0.742 1.00 0.94 C ATOM 60 CD1 TYR A 4 -4.999 7.512 -1.006 1.00 1.51 C ATOM 61 CD2 TYR A 4 -2.610 7.833 -0.739 1.00 2.23 C ATOM 62 CE1 TYR A 4 -5.144 8.852 -1.393 1.00 1.75 C ATOM 63 CE2 TYR A 4 -2.772 9.201 -1.033 1.00 2.17 C ATOM 64 CZ TYR A 4 -4.036 9.707 -1.375 1.00 1.19 C ATOM 65 OH TYR A 4 -4.179 10.992 -1.800 1.00 1.60 O ATOM 0 H TYR A 4 -2.823 5.236 1.791 1.00 0.72 H new ATOM 0 HA TYR A 4 -5.373 5.482 0.526 1.00 0.80 H new ATOM 0 HB2 TYR A 4 -2.508 5.265 -0.302 1.00 1.07 H new ATOM 0 HB3 TYR A 4 -3.752 4.969 -1.499 1.00 1.07 H new ATOM 0 HD1 TYR A 4 -5.874 6.886 -0.909 1.00 1.51 H new ATOM 0 HD2 TYR A 4 -1.629 7.443 -0.511 1.00 2.23 H new ATOM 0 HE1 TYR A 4 -6.109 9.224 -1.704 1.00 1.75 H new ATOM 0 HE2 TYR A 4 -1.920 9.864 -0.995 1.00 2.17 H new ATOM 0 HH TYR A 4 -3.320 11.459 -1.726 1.00 1.60 H new ATOM 75 N ASN A 5 -5.954 3.230 -0.411 1.00 0.71 N ATOM 76 CA ASN A 5 -6.372 1.938 -0.948 1.00 0.74 C ATOM 77 C ASN A 5 -6.575 2.003 -2.472 1.00 1.10 C ATOM 78 O ASN A 5 -6.558 0.949 -3.102 1.00 1.99 O ATOM 79 CB ASN A 5 -7.559 1.340 -0.173 1.00 0.82 C ATOM 80 CG ASN A 5 -8.807 2.206 -0.128 1.00 0.96 C ATOM 81 OD1 ASN A 5 -8.758 3.395 -0.403 1.00 2.00 O ATOM 82 ND2 ASN A 5 -9.934 1.627 0.274 1.00 1.72 N ATOM 0 H ASN A 5 -6.620 3.977 -0.607 1.00 0.71 H new ATOM 0 HA ASN A 5 -5.559 1.229 -0.791 1.00 0.74 H new ATOM 0 HB2 ASN A 5 -7.818 0.381 -0.621 1.00 0.82 H new ATOM 0 HB3 ASN A 5 -7.240 1.138 0.849 1.00 0.82 H new ATOM 0 HD21 ASN A 5 -10.788 2.178 0.360 1.00 1.72 H new ATOM 0 HD22 ASN A 5 -9.945 0.632 0.497 1.00 1.72 H new ATOM 89 N HIS A 6 -6.732 3.199 -3.079 1.00 0.68 N ATOM 90 CA HIS A 6 -6.959 3.339 -4.527 1.00 0.92 C ATOM 91 C HIS A 6 -6.167 2.368 -5.391 1.00 0.83 C ATOM 92 O HIS A 6 -4.940 2.389 -5.418 1.00 1.03 O ATOM 93 CB HIS A 6 -6.824 4.763 -5.104 1.00 1.12 C ATOM 94 CG HIS A 6 -5.562 5.585 -4.856 1.00 1.13 C ATOM 95 ND1 HIS A 6 -4.905 6.436 -5.742 1.00 1.95 N ATOM 96 CD2 HIS A 6 -5.031 5.816 -3.624 1.00 1.19 C ATOM 97 CE1 HIS A 6 -3.972 7.139 -5.049 1.00 1.54 C ATOM 98 NE2 HIS A 6 -4.033 6.765 -3.764 1.00 1.07 N ATOM 0 H HIS A 6 -6.705 4.088 -2.579 1.00 0.68 H new ATOM 0 HA HIS A 6 -8.015 3.075 -4.585 1.00 0.92 H new ATOM 0 HB2 HIS A 6 -6.950 4.685 -6.184 1.00 1.12 H new ATOM 0 HB3 HIS A 6 -7.665 5.344 -4.726 1.00 1.12 H new ATOM 0 HD2 HIS A 6 -5.334 5.343 -2.702 1.00 1.19 H new ATOM 0 HE1 HIS A 6 -3.297 7.873 -5.463 1.00 1.54 H new ATOM 0 HE2 HIS A 6 -3.442 7.121 -3.013 1.00 1.07 H new ATOM 107 N GLN A 7 -6.913 1.572 -6.143 1.00 0.71 N ATOM 108 CA GLN A 7 -6.393 0.625 -7.105 1.00 0.67 C ATOM 109 C GLN A 7 -6.403 1.267 -8.493 1.00 0.71 C ATOM 110 O GLN A 7 -6.726 2.448 -8.624 1.00 1.05 O ATOM 111 CB GLN A 7 -7.296 -0.609 -7.075 1.00 1.06 C ATOM 112 CG GLN A 7 -7.349 -1.273 -5.691 1.00 2.37 C ATOM 113 CD GLN A 7 -8.213 -2.527 -5.723 1.00 2.49 C ATOM 114 OE1 GLN A 7 -9.236 -2.605 -5.051 1.00 3.61 O ATOM 115 NE2 GLN A 7 -7.807 -3.524 -6.505 1.00 2.67 N ATOM 0 H GLN A 7 -7.932 1.572 -6.095 1.00 0.71 H new ATOM 0 HA GLN A 7 -5.369 0.338 -6.866 1.00 0.67 H new ATOM 0 HB2 GLN A 7 -8.304 -0.323 -7.375 1.00 1.06 H new ATOM 0 HB3 GLN A 7 -6.939 -1.333 -7.807 1.00 1.06 H new ATOM 0 HG2 GLN A 7 -6.340 -1.530 -5.367 1.00 2.37 H new ATOM 0 HG3 GLN A 7 -7.749 -0.570 -4.961 1.00 2.37 H new ATOM 0 HE21 GLN A 7 -6.951 -3.427 -7.052 1.00 2.67 H new ATOM 0 HE22 GLN A 7 -8.352 -4.385 -6.558 1.00 2.67 H new ATOM 124 N SER A 8 -6.125 0.491 -9.543 1.00 0.85 N ATOM 125 CA SER A 8 -6.423 0.923 -10.904 1.00 1.28 C ATOM 126 C SER A 8 -7.938 0.957 -11.147 1.00 1.83 C ATOM 127 O SER A 8 -8.470 0.121 -11.880 1.00 2.21 O ATOM 128 CB SER A 8 -5.771 0.015 -11.947 1.00 1.30 C ATOM 129 OG SER A 8 -4.378 0.186 -11.887 1.00 1.52 O ATOM 0 H SER A 8 -5.697 -0.432 -9.475 1.00 0.85 H new ATOM 0 HA SER A 8 -6.011 1.926 -11.011 1.00 1.28 H new ATOM 0 HB2 SER A 8 -6.032 -1.026 -11.757 1.00 1.30 H new ATOM 0 HB3 SER A 8 -6.139 0.260 -12.943 1.00 1.30 H new ATOM 0 HG SER A 8 -3.982 -0.053 -12.751 1.00 1.52 H new ATOM 135 N THR A 9 -8.654 1.890 -10.520 1.00 2.41 N ATOM 136 CA THR A 9 -10.105 2.002 -10.657 1.00 3.13 C ATOM 137 C THR A 9 -10.538 3.451 -10.420 1.00 2.12 C ATOM 138 O THR A 9 -11.322 3.740 -9.522 1.00 3.02 O ATOM 139 CB THR A 9 -10.828 0.984 -9.748 1.00 4.58 C ATOM 140 OG1 THR A 9 -10.141 -0.252 -9.731 1.00 5.23 O ATOM 141 CG2 THR A 9 -12.254 0.722 -10.255 1.00 5.87 C ATOM 0 H THR A 9 -8.243 2.590 -9.902 1.00 2.41 H new ATOM 0 HA THR A 9 -10.399 1.746 -11.675 1.00 3.13 H new ATOM 0 HB THR A 9 -10.856 1.410 -8.745 1.00 4.58 H new ATOM 0 HG1 THR A 9 -10.615 -0.882 -9.148 1.00 5.23 H new ATOM 0 HG21 THR A 9 -12.746 0.002 -9.601 1.00 5.87 H new ATOM 0 HG22 THR A 9 -12.817 1.655 -10.256 1.00 5.87 H new ATOM 0 HG23 THR A 9 -12.212 0.322 -11.268 1.00 5.87 H new ATOM 149 N THR A 10 -10.013 4.353 -11.255 1.00 1.40 N ATOM 150 CA THR A 10 -10.432 5.747 -11.323 1.00 1.82 C ATOM 151 C THR A 10 -10.425 6.439 -9.958 1.00 1.31 C ATOM 152 O THR A 10 -9.418 6.434 -9.251 1.00 1.03 O ATOM 153 CB THR A 10 -11.689 5.913 -12.210 1.00 3.53 C ATOM 154 OG1 THR A 10 -12.869 5.541 -11.532 1.00 4.35 O ATOM 155 CG2 THR A 10 -11.574 5.104 -13.507 1.00 3.89 C ATOM 0 H THR A 10 -9.269 4.124 -11.915 1.00 1.40 H new ATOM 0 HA THR A 10 -9.676 6.325 -11.854 1.00 1.82 H new ATOM 0 HB THR A 10 -11.749 6.973 -12.455 1.00 3.53 H new ATOM 0 HG1 THR A 10 -12.639 5.008 -10.743 1.00 4.35 H new ATOM 0 HG21 THR A 10 -12.475 5.245 -14.105 1.00 3.89 H new ATOM 0 HG22 THR A 10 -10.706 5.444 -14.072 1.00 3.89 H new ATOM 0 HG23 THR A 10 -11.459 4.047 -13.267 1.00 3.89 H new ATOM 163 N ARG A 11 -11.537 7.099 -9.673 1.00 1.45 N ATOM 164 CA ARG A 11 -11.805 7.951 -8.520 1.00 1.34 C ATOM 165 C ARG A 11 -11.153 7.394 -7.249 1.00 1.19 C ATOM 166 O ARG A 11 -11.543 6.338 -6.752 1.00 1.37 O ATOM 167 CB ARG A 11 -13.320 8.138 -8.360 1.00 1.70 C ATOM 168 CG ARG A 11 -13.639 9.107 -7.214 1.00 1.83 C ATOM 169 CD ARG A 11 -15.141 9.389 -7.064 1.00 2.52 C ATOM 170 NE ARG A 11 -15.678 10.185 -8.185 1.00 3.57 N ATOM 171 CZ ARG A 11 -16.380 9.724 -9.235 1.00 5.14 C ATOM 172 NH1 ARG A 11 -16.574 8.411 -9.397 1.00 5.94 N ATOM 173 NH2 ARG A 11 -16.883 10.587 -10.126 1.00 6.45 N ATOM 0 H ARG A 11 -12.345 7.049 -10.294 1.00 1.45 H new ATOM 0 HA ARG A 11 -11.357 8.930 -8.689 1.00 1.34 H new ATOM 0 HB2 ARG A 11 -13.743 8.518 -9.290 1.00 1.70 H new ATOM 0 HB3 ARG A 11 -13.790 7.174 -8.167 1.00 1.70 H new ATOM 0 HG2 ARG A 11 -13.258 8.694 -6.280 1.00 1.83 H new ATOM 0 HG3 ARG A 11 -13.114 10.047 -7.384 1.00 1.83 H new ATOM 0 HD2 ARG A 11 -15.681 8.444 -7.001 1.00 2.52 H new ATOM 0 HD3 ARG A 11 -15.317 9.919 -6.128 1.00 2.52 H new ATOM 0 HE ARG A 11 -15.498 11.189 -8.161 1.00 3.57 H new ATOM 0 HH11 ARG A 11 -16.188 7.751 -8.721 1.00 5.94 H new ATOM 0 HH12 ARG A 11 -17.108 8.069 -10.196 1.00 5.94 H new ATOM 0 HH21 ARG A 11 -16.733 11.589 -10.007 1.00 6.45 H new ATOM 0 HH22 ARG A 11 -17.416 10.243 -10.924 1.00 6.45 H new ATOM 187 N ALA A 12 -10.149 8.110 -6.730 1.00 1.07 N ATOM 188 CA ALA A 12 -9.339 7.632 -5.625 1.00 1.13 C ATOM 189 C ALA A 12 -10.138 7.526 -4.323 1.00 1.03 C ATOM 190 O ALA A 12 -11.173 8.168 -4.155 1.00 1.36 O ATOM 191 CB ALA A 12 -8.112 8.533 -5.448 1.00 1.29 C ATOM 0 H ALA A 12 -9.883 9.034 -7.070 1.00 1.07 H new ATOM 0 HA ALA A 12 -9.007 6.623 -5.868 1.00 1.13 H new ATOM 0 HB1 ALA A 12 -7.509 8.168 -4.617 1.00 1.29 H new ATOM 0 HB2 ALA A 12 -7.517 8.520 -6.361 1.00 1.29 H new ATOM 0 HB3 ALA A 12 -8.436 9.553 -5.240 1.00 1.29 H new ATOM 197 N THR A 13 -9.620 6.721 -3.394 1.00 0.81 N ATOM 198 CA THR A 13 -10.198 6.387 -2.109 1.00 0.82 C ATOM 199 C THR A 13 -9.039 6.161 -1.131 1.00 0.86 C ATOM 200 O THR A 13 -7.932 5.790 -1.547 1.00 0.94 O ATOM 201 CB THR A 13 -11.046 5.110 -2.244 1.00 1.01 C ATOM 202 OG1 THR A 13 -10.335 4.134 -2.987 1.00 1.22 O ATOM 203 CG2 THR A 13 -12.382 5.375 -2.946 1.00 0.96 C ATOM 0 H THR A 13 -8.723 6.257 -3.538 1.00 0.81 H new ATOM 0 HA THR A 13 -10.845 7.187 -1.748 1.00 0.82 H new ATOM 0 HB THR A 13 -11.250 4.755 -1.234 1.00 1.01 H new ATOM 0 HG1 THR A 13 -9.694 3.680 -2.401 1.00 1.22 H new ATOM 0 HG21 THR A 13 -12.946 4.445 -3.018 1.00 0.96 H new ATOM 0 HG22 THR A 13 -12.956 6.104 -2.373 1.00 0.96 H new ATOM 0 HG23 THR A 13 -12.196 5.765 -3.947 1.00 0.96 H new ATOM 211 N THR A 14 -9.313 6.398 0.155 1.00 0.90 N ATOM 212 CA THR A 14 -8.479 6.070 1.305 1.00 0.97 C ATOM 213 C THR A 14 -9.225 5.059 2.180 1.00 1.08 C ATOM 214 O THR A 14 -10.427 4.863 1.999 1.00 1.30 O ATOM 215 CB THR A 14 -8.237 7.360 2.107 1.00 0.98 C ATOM 216 OG1 THR A 14 -9.451 8.074 2.259 1.00 1.03 O ATOM 217 CG2 THR A 14 -7.238 8.290 1.421 1.00 0.91 C ATOM 0 H THR A 14 -10.182 6.854 0.434 1.00 0.90 H new ATOM 0 HA THR A 14 -7.528 5.645 0.984 1.00 0.97 H new ATOM 0 HB THR A 14 -7.834 7.053 3.072 1.00 0.98 H new ATOM 0 HG1 THR A 14 -9.287 8.893 2.772 1.00 1.03 H new ATOM 0 HG21 THR A 14 -7.101 9.186 2.026 1.00 0.91 H new ATOM 0 HG22 THR A 14 -6.282 7.778 1.309 1.00 0.91 H new ATOM 0 HG23 THR A 14 -7.617 8.570 0.438 1.00 0.91 H new ATOM 225 N LYS A 15 -8.556 4.479 3.182 1.00 0.91 N ATOM 226 CA LYS A 15 -9.234 3.826 4.294 1.00 0.84 C ATOM 227 C LYS A 15 -8.373 3.967 5.548 1.00 0.68 C ATOM 228 O LYS A 15 -7.238 4.433 5.476 1.00 0.60 O ATOM 229 CB LYS A 15 -9.529 2.357 3.956 1.00 0.88 C ATOM 230 CG LYS A 15 -10.736 1.758 4.697 1.00 1.65 C ATOM 231 CD LYS A 15 -10.332 0.632 5.663 1.00 2.71 C ATOM 232 CE LYS A 15 -9.969 -0.689 4.964 1.00 3.46 C ATOM 233 NZ LYS A 15 -11.135 -1.341 4.330 1.00 3.89 N ATOM 0 H LYS A 15 -7.538 4.452 3.240 1.00 0.91 H new ATOM 0 HA LYS A 15 -10.196 4.304 4.481 1.00 0.84 H new ATOM 0 HB2 LYS A 15 -9.700 2.272 2.883 1.00 0.88 H new ATOM 0 HB3 LYS A 15 -8.646 1.761 4.186 1.00 0.88 H new ATOM 0 HG2 LYS A 15 -11.244 2.545 5.254 1.00 1.65 H new ATOM 0 HG3 LYS A 15 -11.449 1.370 3.970 1.00 1.65 H new ATOM 0 HD2 LYS A 15 -9.480 0.964 6.256 1.00 2.71 H new ATOM 0 HD3 LYS A 15 -11.152 0.451 6.357 1.00 2.71 H new ATOM 0 HE2 LYS A 15 -9.209 -0.497 4.206 1.00 3.46 H new ATOM 0 HE3 LYS A 15 -9.528 -1.371 5.692 1.00 3.46 H new ATOM 0 HZ1 LYS A 15 -10.855 -2.273 3.963 1.00 3.89 H new ATOM 0 HZ2 LYS A 15 -11.892 -1.459 5.034 1.00 3.89 H new ATOM 0 HZ3 LYS A 15 -11.480 -0.750 3.547 1.00 3.89 H new ATOM 247 N SER A 16 -8.922 3.587 6.700 1.00 0.68 N ATOM 248 CA SER A 16 -8.182 3.659 7.957 1.00 0.53 C ATOM 249 C SER A 16 -7.110 2.568 8.014 1.00 0.58 C ATOM 250 O SER A 16 -7.107 1.651 7.194 1.00 1.05 O ATOM 251 CB SER A 16 -9.110 3.628 9.177 1.00 0.78 C ATOM 252 OG SER A 16 -8.358 3.912 10.347 1.00 0.77 O ATOM 0 H SER A 16 -9.872 3.228 6.789 1.00 0.68 H new ATOM 0 HA SER A 16 -7.675 4.623 7.991 1.00 0.53 H new ATOM 0 HB2 SER A 16 -9.910 4.359 9.059 1.00 0.78 H new ATOM 0 HB3 SER A 16 -9.583 2.650 9.264 1.00 0.78 H new ATOM 0 HG SER A 16 -8.949 3.894 11.128 1.00 0.77 H new ATOM 258 N CYS A 17 -6.199 2.670 8.984 1.00 0.45 N ATOM 259 CA CYS A 17 -5.125 1.713 9.203 1.00 0.81 C ATOM 260 C CYS A 17 -4.727 1.717 10.673 1.00 0.62 C ATOM 261 O CYS A 17 -4.590 2.785 11.265 1.00 0.58 O ATOM 262 CB CYS A 17 -3.935 2.091 8.334 1.00 1.35 C ATOM 263 SG CYS A 17 -2.475 1.041 8.555 1.00 2.58 S ATOM 0 H CYS A 17 -6.192 3.441 9.652 1.00 0.45 H new ATOM 0 HA CYS A 17 -5.462 0.712 8.935 1.00 0.81 H new ATOM 0 HB2 CYS A 17 -4.239 2.052 7.288 1.00 1.35 H new ATOM 0 HB3 CYS A 17 -3.659 3.124 8.548 1.00 1.35 H new ATOM 268 N GLU A 20 -4.579 0.532 11.263 1.00 0.67 N ATOM 269 CA GLU A 20 -4.191 0.345 12.653 1.00 0.66 C ATOM 270 C GLU A 20 -2.673 0.474 12.808 1.00 0.64 C ATOM 271 O GLU A 20 -2.189 1.160 13.709 1.00 0.74 O ATOM 272 CB GLU A 20 -4.736 -1.015 13.105 1.00 0.87 C ATOM 273 CG GLU A 20 -4.147 -2.201 12.322 1.00 1.09 C ATOM 274 CD GLU A 20 -5.015 -3.440 12.476 1.00 1.89 C ATOM 275 OE1 GLU A 20 -5.245 -3.818 13.641 1.00 2.60 O ATOM 276 OE2 GLU A 20 -5.449 -3.960 11.424 1.00 2.91 O ATOM 0 H GLU A 20 -4.731 -0.348 10.770 1.00 0.67 H new ATOM 0 HA GLU A 20 -4.614 1.118 13.294 1.00 0.66 H new ATOM 0 HB2 GLU A 20 -4.524 -1.149 14.166 1.00 0.87 H new ATOM 0 HB3 GLU A 20 -5.820 -1.019 12.994 1.00 0.87 H new ATOM 0 HG2 GLU A 20 -4.064 -1.940 11.267 1.00 1.09 H new ATOM 0 HG3 GLU A 20 -3.139 -2.412 12.679 1.00 1.09 H new ATOM 283 N GLU A 21 -1.941 -0.166 11.891 1.00 0.62 N ATOM 284 CA GLU A 21 -0.506 -0.025 11.728 1.00 0.63 C ATOM 285 C GLU A 21 -0.099 1.430 11.595 1.00 0.67 C ATOM 286 O GLU A 21 -0.906 2.317 11.314 1.00 0.84 O ATOM 287 CB GLU A 21 -0.032 -0.777 10.482 1.00 0.69 C ATOM 288 CG GLU A 21 0.812 -2.015 10.796 1.00 1.57 C ATOM 289 CD GLU A 21 2.284 -1.631 11.014 1.00 3.59 C ATOM 290 OE1 GLU A 21 2.663 -0.501 10.602 1.00 5.13 O ATOM 291 OE2 GLU A 21 2.993 -2.464 11.616 1.00 4.31 O ATOM 0 H GLU A 21 -2.353 -0.817 11.223 1.00 0.62 H new ATOM 0 HA GLU A 21 -0.041 -0.444 12.620 1.00 0.63 H new ATOM 0 HB2 GLU A 21 -0.901 -1.079 9.898 1.00 0.69 H new ATOM 0 HB3 GLU A 21 0.551 -0.099 9.859 1.00 0.69 H new ATOM 0 HG2 GLU A 21 0.424 -2.508 11.687 1.00 1.57 H new ATOM 0 HG3 GLU A 21 0.735 -2.730 9.977 1.00 1.57 H new ATOM 298 N ASN A 22 1.208 1.639 11.717 1.00 0.60 N ATOM 299 CA ASN A 22 1.807 2.920 11.394 1.00 0.61 C ATOM 300 C ASN A 22 2.039 3.032 9.885 1.00 0.53 C ATOM 301 O ASN A 22 2.220 4.160 9.405 1.00 0.58 O ATOM 302 CB ASN A 22 3.083 3.173 12.210 1.00 0.84 C ATOM 303 CG ASN A 22 4.231 2.303 11.727 1.00 1.73 C ATOM 304 OD1 ASN A 22 4.889 2.718 10.653 1.00 3.24 O flip ATOM 305 ND2 ASN A 22 4.501 1.254 12.294 1.00 2.37 N flip ATOM 0 H ASN A 22 1.870 0.933 12.038 1.00 0.60 H new ATOM 0 HA ASN A 22 1.110 3.709 11.677 1.00 0.61 H new ATOM 0 HB2 ASN A 22 3.363 4.224 12.133 1.00 0.84 H new ATOM 0 HB3 ASN A 22 2.889 2.971 13.263 1.00 0.84 H new ATOM 0 HD21 ASN A 22 3.972 0.969 13.118 1.00 2.37 H new ATOM 0 HD22 ASN A 22 5.256 0.664 11.943 1.00 2.37 H new ATOM 312 N SER A 23 2.145 1.893 9.178 1.00 0.51 N ATOM 313 CA SER A 23 2.704 1.875 7.838 1.00 0.46 C ATOM 314 C SER A 23 1.624 1.676 6.784 1.00 0.34 C ATOM 315 O SER A 23 0.536 1.193 7.095 1.00 0.32 O ATOM 316 CB SER A 23 3.794 0.796 7.752 1.00 0.56 C ATOM 317 OG SER A 23 4.556 0.697 8.947 1.00 1.53 O ATOM 0 H SER A 23 1.848 0.980 9.522 1.00 0.51 H new ATOM 0 HA SER A 23 3.159 2.844 7.632 1.00 0.46 H new ATOM 0 HB2 SER A 23 3.331 -0.168 7.539 1.00 0.56 H new ATOM 0 HB3 SER A 23 4.459 1.021 6.918 1.00 0.56 H new ATOM 0 HG SER A 23 4.704 1.593 9.316 1.00 1.53 H new ATOM 323 N CYS A 24 1.960 2.002 5.535 1.00 0.34 N ATOM 324 CA CYS A 24 1.089 1.835 4.386 1.00 0.37 C ATOM 325 C CYS A 24 1.931 1.329 3.224 1.00 0.34 C ATOM 326 O CYS A 24 3.041 1.834 3.034 1.00 0.58 O ATOM 327 CB CYS A 24 0.461 3.168 3.978 1.00 0.49 C ATOM 328 SG CYS A 24 -0.391 4.150 5.217 1.00 0.82 S ATOM 0 H CYS A 24 2.869 2.399 5.296 1.00 0.34 H new ATOM 0 HA CYS A 24 0.294 1.135 4.642 1.00 0.37 H new ATOM 0 HB2 CYS A 24 1.252 3.788 3.555 1.00 0.49 H new ATOM 0 HB3 CYS A 24 -0.248 2.965 3.176 1.00 0.49 H new ATOM 333 N TYR A 25 1.406 0.381 2.440 1.00 0.43 N ATOM 334 CA TYR A 25 2.086 -0.201 1.293 1.00 0.45 C ATOM 335 C TYR A 25 1.357 0.118 -0.013 1.00 0.40 C ATOM 336 O TYR A 25 0.156 0.402 -0.021 1.00 0.42 O ATOM 337 CB TYR A 25 2.333 -1.707 1.486 1.00 0.52 C ATOM 338 CG TYR A 25 1.210 -2.607 1.013 1.00 0.47 C ATOM 339 CD1 TYR A 25 0.171 -2.978 1.884 1.00 1.82 C ATOM 340 CD2 TYR A 25 1.218 -3.100 -0.305 1.00 2.01 C ATOM 341 CE1 TYR A 25 -0.789 -3.920 1.469 1.00 1.70 C ATOM 342 CE2 TYR A 25 0.167 -3.909 -0.759 1.00 2.19 C ATOM 343 CZ TYR A 25 -0.838 -4.332 0.128 1.00 0.77 C ATOM 344 OH TYR A 25 -1.812 -5.193 -0.288 1.00 1.04 O ATOM 0 H TYR A 25 0.475 -0.007 2.594 1.00 0.43 H new ATOM 0 HA TYR A 25 3.069 0.264 1.218 1.00 0.45 H new ATOM 0 HB2 TYR A 25 3.245 -1.981 0.956 1.00 0.52 H new ATOM 0 HB3 TYR A 25 2.510 -1.898 2.544 1.00 0.52 H new ATOM 0 HD1 TYR A 25 0.109 -2.541 2.870 1.00 1.82 H new ATOM 0 HD2 TYR A 25 2.035 -2.855 -0.968 1.00 2.01 H new ATOM 0 HE1 TYR A 25 -1.489 -4.327 2.184 1.00 1.70 H new ATOM 0 HE2 TYR A 25 0.129 -4.209 -1.796 1.00 2.19 H new ATOM 0 HH TYR A 25 -1.664 -5.424 -1.229 1.00 1.04 H new ATOM 354 N LYS A 26 2.119 0.069 -1.108 1.00 0.37 N ATOM 355 CA LYS A 26 1.724 0.299 -2.485 1.00 0.37 C ATOM 356 C LYS A 26 2.288 -0.860 -3.306 1.00 0.34 C ATOM 357 O LYS A 26 3.384 -1.330 -2.998 1.00 0.40 O ATOM 358 CB LYS A 26 2.338 1.624 -2.943 1.00 0.62 C ATOM 359 CG LYS A 26 1.905 2.038 -4.353 1.00 0.91 C ATOM 360 CD LYS A 26 2.655 3.326 -4.704 1.00 1.74 C ATOM 361 CE LYS A 26 2.397 3.771 -6.149 1.00 1.33 C ATOM 362 NZ LYS A 26 2.956 5.116 -6.393 1.00 2.30 N ATOM 0 H LYS A 26 3.112 -0.152 -1.039 1.00 0.37 H new ATOM 0 HA LYS A 26 0.642 0.352 -2.602 1.00 0.37 H new ATOM 0 HB2 LYS A 26 2.058 2.408 -2.240 1.00 0.62 H new ATOM 0 HB3 LYS A 26 3.425 1.542 -2.914 1.00 0.62 H new ATOM 0 HG2 LYS A 26 2.136 1.252 -5.072 1.00 0.91 H new ATOM 0 HG3 LYS A 26 0.828 2.199 -4.392 1.00 0.91 H new ATOM 0 HD2 LYS A 26 2.350 4.119 -4.021 1.00 1.74 H new ATOM 0 HD3 LYS A 26 3.724 3.173 -4.558 1.00 1.74 H new ATOM 0 HE2 LYS A 26 2.844 3.056 -6.839 1.00 1.33 H new ATOM 0 HE3 LYS A 26 1.325 3.777 -6.346 1.00 1.33 H new ATOM 0 HZ1 LYS A 26 2.262 5.692 -6.910 1.00 2.30 H new ATOM 0 HZ2 LYS A 26 3.175 5.571 -5.484 1.00 2.30 H new ATOM 0 HZ3 LYS A 26 3.826 5.033 -6.957 1.00 2.30 H new ATOM 376 N LYS A 27 1.563 -1.315 -4.330 1.00 0.63 N ATOM 377 CA LYS A 27 1.888 -2.513 -5.095 1.00 0.62 C ATOM 378 C LYS A 27 1.388 -2.323 -6.526 1.00 0.52 C ATOM 379 O LYS A 27 0.318 -1.751 -6.737 1.00 0.57 O ATOM 380 CB LYS A 27 1.243 -3.693 -4.367 1.00 0.75 C ATOM 381 CG LYS A 27 1.096 -5.035 -5.107 1.00 1.38 C ATOM 382 CD LYS A 27 0.023 -5.764 -4.296 1.00 1.49 C ATOM 383 CE LYS A 27 -0.528 -7.106 -4.786 1.00 2.28 C ATOM 384 NZ LYS A 27 -1.632 -7.529 -3.888 1.00 3.12 N ATOM 0 H LYS A 27 0.716 -0.848 -4.655 1.00 0.63 H new ATOM 0 HA LYS A 27 2.959 -2.705 -5.166 1.00 0.62 H new ATOM 0 HB2 LYS A 27 1.822 -3.878 -3.462 1.00 0.75 H new ATOM 0 HB3 LYS A 27 0.248 -3.381 -4.051 1.00 0.75 H new ATOM 0 HG2 LYS A 27 0.790 -4.892 -6.143 1.00 1.38 H new ATOM 0 HG3 LYS A 27 2.034 -5.590 -5.125 1.00 1.38 H new ATOM 0 HD2 LYS A 27 0.426 -5.925 -3.296 1.00 1.49 H new ATOM 0 HD3 LYS A 27 -0.823 -5.084 -4.193 1.00 1.49 H new ATOM 0 HE2 LYS A 27 -0.889 -7.014 -5.810 1.00 2.28 H new ATOM 0 HE3 LYS A 27 0.261 -7.858 -4.793 1.00 2.28 H new ATOM 0 HZ1 LYS A 27 -2.468 -7.772 -4.457 1.00 3.12 H new ATOM 0 HZ2 LYS A 27 -1.333 -8.360 -3.338 1.00 3.12 H new ATOM 0 HZ3 LYS A 27 -1.869 -6.752 -3.239 1.00 3.12 H new ATOM 398 N TYR A 28 2.186 -2.745 -7.512 1.00 0.49 N ATOM 399 CA TYR A 28 1.960 -2.418 -8.906 1.00 0.49 C ATOM 400 C TYR A 28 2.533 -3.501 -9.815 1.00 0.50 C ATOM 401 O TYR A 28 3.671 -3.934 -9.623 1.00 0.68 O ATOM 402 CB TYR A 28 2.583 -1.050 -9.208 1.00 0.55 C ATOM 403 CG TYR A 28 3.920 -0.748 -8.551 1.00 0.58 C ATOM 404 CD1 TYR A 28 3.947 -0.248 -7.236 1.00 2.08 C ATOM 405 CD2 TYR A 28 5.124 -0.891 -9.265 1.00 1.90 C ATOM 406 CE1 TYR A 28 5.170 0.056 -6.616 1.00 2.22 C ATOM 407 CE2 TYR A 28 6.347 -0.554 -8.658 1.00 1.83 C ATOM 408 CZ TYR A 28 6.370 -0.094 -7.329 1.00 0.85 C ATOM 409 OH TYR A 28 7.551 0.230 -6.730 1.00 1.11 O ATOM 0 H TYR A 28 3.009 -3.326 -7.355 1.00 0.49 H new ATOM 0 HA TYR A 28 0.888 -2.369 -9.099 1.00 0.49 H new ATOM 0 HB2 TYR A 28 2.707 -0.964 -10.287 1.00 0.55 H new ATOM 0 HB3 TYR A 28 1.874 -0.279 -8.906 1.00 0.55 H new ATOM 0 HD1 TYR A 28 3.022 -0.097 -6.700 1.00 2.08 H new ATOM 0 HD2 TYR A 28 5.109 -1.260 -10.280 1.00 1.90 H new ATOM 0 HE1 TYR A 28 5.187 0.404 -5.594 1.00 2.22 H new ATOM 0 HE2 TYR A 28 7.269 -0.648 -9.213 1.00 1.83 H new ATOM 0 HH TYR A 28 8.289 0.069 -7.354 1.00 1.11 H new ATOM 419 N TRP A 29 1.744 -3.937 -10.802 1.00 0.41 N ATOM 420 CA TRP A 29 2.169 -4.890 -11.810 1.00 0.48 C ATOM 421 C TRP A 29 1.443 -4.604 -13.118 1.00 0.56 C ATOM 422 O TRP A 29 0.410 -3.944 -13.123 1.00 0.65 O ATOM 423 CB TRP A 29 1.906 -6.316 -11.332 1.00 0.52 C ATOM 424 CG TRP A 29 0.477 -6.722 -11.121 1.00 0.57 C ATOM 425 CD1 TRP A 29 -0.224 -7.533 -11.945 1.00 0.78 C ATOM 426 CD2 TRP A 29 -0.433 -6.382 -10.026 1.00 0.58 C ATOM 427 NE1 TRP A 29 -1.478 -7.756 -11.420 1.00 0.92 N ATOM 428 CE2 TRP A 29 -1.663 -7.075 -10.236 1.00 0.77 C ATOM 429 CE3 TRP A 29 -0.350 -5.570 -8.875 1.00 0.62 C ATOM 430 CZ2 TRP A 29 -2.744 -6.977 -9.346 1.00 0.88 C ATOM 431 CZ3 TRP A 29 -1.452 -5.409 -8.016 1.00 0.76 C ATOM 432 CH2 TRP A 29 -2.638 -6.129 -8.233 1.00 0.82 C ATOM 0 H TRP A 29 0.779 -3.628 -10.917 1.00 0.41 H new ATOM 0 HA TRP A 29 3.241 -4.788 -11.980 1.00 0.48 H new ATOM 0 HB2 TRP A 29 2.347 -7.001 -12.057 1.00 0.52 H new ATOM 0 HB3 TRP A 29 2.439 -6.460 -10.392 1.00 0.52 H new ATOM 0 HD1 TRP A 29 0.143 -7.944 -12.874 1.00 0.78 H new ATOM 0 HE1 TRP A 29 -2.183 -8.352 -11.854 1.00 0.92 H new ATOM 0 HE3 TRP A 29 0.577 -5.063 -8.650 1.00 0.62 H new ATOM 0 HZ2 TRP A 29 -3.646 -7.547 -9.516 1.00 0.88 H new ATOM 0 HZ3 TRP A 29 -1.386 -4.726 -7.182 1.00 0.76 H new ATOM 0 HH2 TRP A 29 -3.465 -6.030 -7.546 1.00 0.82 H new ATOM 443 N ARG A 30 1.995 -5.078 -14.233 1.00 0.67 N ATOM 444 CA ARG A 30 1.462 -4.853 -15.562 1.00 0.79 C ATOM 445 C ARG A 30 0.139 -5.606 -15.734 1.00 1.23 C ATOM 446 O ARG A 30 0.023 -6.733 -15.253 1.00 1.56 O ATOM 447 CB ARG A 30 2.485 -5.334 -16.600 1.00 1.20 C ATOM 448 CG ARG A 30 3.909 -4.803 -16.353 1.00 1.63 C ATOM 449 CD ARG A 30 4.841 -5.839 -15.693 1.00 3.00 C ATOM 450 NE ARG A 30 5.435 -6.769 -16.669 1.00 3.82 N ATOM 451 CZ ARG A 30 6.595 -6.576 -17.319 1.00 4.14 C ATOM 452 NH1 ARG A 30 7.208 -5.387 -17.250 1.00 3.94 N ATOM 453 NH2 ARG A 30 7.140 -7.568 -18.030 1.00 5.47 N ATOM 0 H ARG A 30 2.845 -5.642 -14.230 1.00 0.67 H new ATOM 0 HA ARG A 30 1.273 -3.789 -15.704 1.00 0.79 H new ATOM 0 HB2 ARG A 30 2.507 -6.424 -16.598 1.00 1.20 H new ATOM 0 HB3 ARG A 30 2.157 -5.023 -17.592 1.00 1.20 H new ATOM 0 HG2 ARG A 30 4.342 -4.489 -17.303 1.00 1.63 H new ATOM 0 HG3 ARG A 30 3.854 -3.918 -15.719 1.00 1.63 H new ATOM 0 HD2 ARG A 30 5.638 -5.319 -15.161 1.00 3.00 H new ATOM 0 HD3 ARG A 30 4.280 -6.407 -14.951 1.00 3.00 H new ATOM 0 HE ARG A 30 4.924 -7.629 -16.867 1.00 3.82 H new ATOM 0 HH11 ARG A 30 6.794 -4.631 -16.705 1.00 3.94 H new ATOM 0 HH12 ARG A 30 8.089 -5.238 -17.742 1.00 3.94 H new ATOM 0 HH21 ARG A 30 6.675 -8.475 -18.080 1.00 5.47 H new ATOM 0 HH22 ARG A 30 8.021 -7.418 -18.522 1.00 5.47 H new ATOM 467 N ASP A 31 -0.828 -5.006 -16.437 1.00 1.49 N ATOM 468 CA ASP A 31 -2.063 -5.675 -16.842 1.00 2.03 C ATOM 469 C ASP A 31 -1.868 -6.274 -18.241 1.00 1.76 C ATOM 470 O ASP A 31 -1.922 -7.488 -18.419 1.00 2.83 O ATOM 471 CB ASP A 31 -3.280 -4.725 -16.720 1.00 2.77 C ATOM 472 CG ASP A 31 -3.826 -4.175 -18.024 1.00 3.85 C ATOM 473 OD1 ASP A 31 -3.124 -3.312 -18.593 1.00 5.11 O ATOM 474 OD2 ASP A 31 -4.870 -4.671 -18.490 1.00 4.26 O ATOM 0 H ASP A 31 -0.772 -4.034 -16.742 1.00 1.49 H new ATOM 0 HA ASP A 31 -2.289 -6.501 -16.167 1.00 2.03 H new ATOM 0 HB2 ASP A 31 -4.082 -5.258 -16.209 1.00 2.77 H new ATOM 0 HB3 ASP A 31 -2.999 -3.886 -16.084 1.00 2.77 H new ATOM 479 N HIS A 32 -1.627 -5.409 -19.230 1.00 1.79 N ATOM 480 CA HIS A 32 -1.732 -5.708 -20.653 1.00 2.03 C ATOM 481 C HIS A 32 -1.483 -4.431 -21.455 1.00 2.37 C ATOM 482 O HIS A 32 -0.787 -4.472 -22.469 1.00 3.33 O ATOM 483 CB HIS A 32 -3.142 -6.243 -20.976 1.00 2.36 C ATOM 484 CG HIS A 32 -3.440 -6.494 -22.438 1.00 3.04 C ATOM 485 ND1 HIS A 32 -2.630 -6.185 -23.519 1.00 4.34 N ATOM 486 CD2 HIS A 32 -4.621 -6.986 -22.922 1.00 3.74 C ATOM 487 CE1 HIS A 32 -3.312 -6.485 -24.640 1.00 5.45 C ATOM 488 NE2 HIS A 32 -4.522 -6.977 -24.301 1.00 5.05 N ATOM 0 H HIS A 32 -1.343 -4.446 -19.050 1.00 1.79 H new ATOM 0 HA HIS A 32 -0.992 -6.464 -20.917 1.00 2.03 H new ATOM 0 HB2 HIS A 32 -3.288 -7.176 -20.431 1.00 2.36 H new ATOM 0 HB3 HIS A 32 -3.875 -5.532 -20.594 1.00 2.36 H new ATOM 0 HD1 HIS A 32 -1.687 -5.800 -23.473 1.00 4.34 H new ATOM 0 HD2 HIS A 32 -5.468 -7.318 -22.339 1.00 3.74 H new ATOM 0 HE1 HIS A 32 -2.949 -6.353 -25.649 1.00 5.45 H new ATOM 497 N ARG A 33 -2.151 -3.347 -21.067 1.00 2.26 N ATOM 498 CA ARG A 33 -2.141 -2.037 -21.691 1.00 2.55 C ATOM 499 C ARG A 33 -1.513 -1.013 -20.738 1.00 2.18 C ATOM 500 O ARG A 33 -0.925 -0.027 -21.187 1.00 2.76 O ATOM 501 CB ARG A 33 -3.603 -1.693 -22.014 1.00 3.22 C ATOM 502 CG ARG A 33 -3.871 -0.208 -22.272 1.00 4.38 C ATOM 503 CD ARG A 33 -3.116 0.338 -23.491 1.00 5.39 C ATOM 504 NE ARG A 33 -3.294 1.794 -23.623 1.00 6.38 N ATOM 505 CZ ARG A 33 -2.564 2.740 -23.003 1.00 7.31 C ATOM 506 NH1 ARG A 33 -1.581 2.406 -22.159 1.00 7.57 N ATOM 507 NH2 ARG A 33 -2.828 4.031 -23.233 1.00 8.45 N ATOM 0 H ARG A 33 -2.757 -3.369 -20.247 1.00 2.26 H new ATOM 0 HA ARG A 33 -1.545 -2.025 -22.604 1.00 2.55 H new ATOM 0 HB2 ARG A 33 -3.910 -2.261 -22.892 1.00 3.22 H new ATOM 0 HB3 ARG A 33 -4.231 -2.023 -21.186 1.00 3.22 H new ATOM 0 HG2 ARG A 33 -4.941 -0.058 -22.418 1.00 4.38 H new ATOM 0 HG3 ARG A 33 -3.586 0.365 -21.389 1.00 4.38 H new ATOM 0 HD2 ARG A 33 -2.055 0.106 -23.398 1.00 5.39 H new ATOM 0 HD3 ARG A 33 -3.473 -0.157 -24.394 1.00 5.39 H new ATOM 0 HE ARG A 33 -4.039 2.115 -24.241 1.00 6.38 H new ATOM 0 HH11 ARG A 33 -1.376 1.423 -21.978 1.00 7.57 H new ATOM 0 HH12 ARG A 33 -1.036 3.134 -21.697 1.00 7.57 H new ATOM 0 HH21 ARG A 33 -3.577 4.292 -23.874 1.00 8.45 H new ATOM 0 HH22 ARG A 33 -2.280 4.754 -22.768 1.00 8.45 H new ATOM 521 N GLY A 34 -1.689 -1.214 -19.434 1.00 1.69 N ATOM 522 CA GLY A 34 -1.231 -0.361 -18.361 1.00 1.52 C ATOM 523 C GLY A 34 -0.808 -1.225 -17.180 1.00 1.13 C ATOM 524 O GLY A 34 -0.348 -2.357 -17.339 1.00 1.23 O ATOM 0 H GLY A 34 -2.189 -2.032 -19.086 1.00 1.69 H new ATOM 0 HA2 GLY A 34 -0.394 0.250 -18.698 1.00 1.52 H new ATOM 0 HA3 GLY A 34 -2.024 0.323 -18.061 1.00 1.52 H new ATOM 528 N THR A 35 -0.949 -0.648 -15.993 1.00 1.05 N ATOM 529 CA THR A 35 -0.580 -1.249 -14.721 1.00 0.86 C ATOM 530 C THR A 35 -1.855 -1.523 -13.915 1.00 0.83 C ATOM 531 O THR A 35 -2.699 -0.635 -13.832 1.00 1.06 O ATOM 532 CB THR A 35 0.339 -0.265 -13.987 1.00 1.33 C ATOM 533 OG1 THR A 35 1.359 0.196 -14.852 1.00 2.03 O ATOM 534 CG2 THR A 35 1.035 -0.880 -12.776 1.00 1.96 C ATOM 0 H THR A 35 -1.339 0.289 -15.888 1.00 1.05 H new ATOM 0 HA THR A 35 -0.056 -2.194 -14.861 1.00 0.86 H new ATOM 0 HB THR A 35 -0.311 0.544 -13.653 1.00 1.33 H new ATOM 0 HG1 THR A 35 1.937 0.824 -14.371 1.00 2.03 H new ATOM 0 HG21 THR A 35 1.670 -0.131 -12.302 1.00 1.96 H new ATOM 0 HG22 THR A 35 0.287 -1.225 -12.063 1.00 1.96 H new ATOM 0 HG23 THR A 35 1.646 -1.723 -13.097 1.00 1.96 H new ATOM 542 N ILE A 36 -1.997 -2.704 -13.303 1.00 0.74 N ATOM 543 CA ILE A 36 -2.908 -2.907 -12.182 1.00 0.80 C ATOM 544 C ILE A 36 -2.188 -2.393 -10.934 1.00 0.75 C ATOM 545 O ILE A 36 -1.128 -2.900 -10.561 1.00 0.83 O ATOM 546 CB ILE A 36 -3.348 -4.376 -12.018 1.00 0.83 C ATOM 547 CG1 ILE A 36 -4.045 -4.886 -13.288 1.00 1.19 C ATOM 548 CG2 ILE A 36 -4.318 -4.464 -10.827 1.00 1.09 C ATOM 549 CD1 ILE A 36 -4.319 -6.395 -13.286 1.00 2.39 C ATOM 0 H ILE A 36 -1.482 -3.542 -13.574 1.00 0.74 H new ATOM 0 HA ILE A 36 -3.835 -2.361 -12.358 1.00 0.80 H new ATOM 0 HB ILE A 36 -2.469 -4.996 -11.843 1.00 0.83 H new ATOM 0 HG12 ILE A 36 -4.990 -4.356 -13.410 1.00 1.19 H new ATOM 0 HG13 ILE A 36 -3.428 -4.640 -14.152 1.00 1.19 H new ATOM 0 HG21 ILE A 36 -4.640 -5.497 -10.696 1.00 1.09 H new ATOM 0 HG22 ILE A 36 -3.815 -4.123 -9.922 1.00 1.09 H new ATOM 0 HG23 ILE A 36 -5.187 -3.834 -11.018 1.00 1.09 H new ATOM 0 HD11 ILE A 36 -4.813 -6.676 -14.216 1.00 2.39 H new ATOM 0 HD12 ILE A 36 -3.377 -6.936 -13.197 1.00 2.39 H new ATOM 0 HD13 ILE A 36 -4.963 -6.647 -12.443 1.00 2.39 H new ATOM 561 N ILE A 37 -2.754 -1.349 -10.330 1.00 0.67 N ATOM 562 CA ILE A 37 -2.237 -0.647 -9.175 1.00 0.59 C ATOM 563 C ILE A 37 -3.057 -1.105 -7.966 1.00 0.52 C ATOM 564 O ILE A 37 -4.247 -1.397 -8.115 1.00 0.93 O ATOM 565 CB ILE A 37 -2.376 0.865 -9.456 1.00 0.87 C ATOM 566 CG1 ILE A 37 -1.613 1.310 -10.725 1.00 1.17 C ATOM 567 CG2 ILE A 37 -1.948 1.690 -8.242 1.00 1.05 C ATOM 568 CD1 ILE A 37 -0.100 1.380 -10.519 1.00 0.98 C ATOM 0 H ILE A 37 -3.635 -0.955 -10.659 1.00 0.67 H new ATOM 0 HA ILE A 37 -1.187 -0.855 -8.972 1.00 0.59 H new ATOM 0 HB ILE A 37 -3.433 1.051 -9.646 1.00 0.87 H new ATOM 0 HG12 ILE A 37 -1.832 0.615 -11.536 1.00 1.17 H new ATOM 0 HG13 ILE A 37 -1.977 2.289 -11.037 1.00 1.17 H new ATOM 0 HG21 ILE A 37 -2.056 2.751 -8.467 1.00 1.05 H new ATOM 0 HG22 ILE A 37 -2.576 1.434 -7.389 1.00 1.05 H new ATOM 0 HG23 ILE A 37 -0.907 1.474 -8.004 1.00 1.05 H new ATOM 0 HD11 ILE A 37 0.379 1.698 -11.445 1.00 0.98 H new ATOM 0 HD12 ILE A 37 0.127 2.096 -9.729 1.00 0.98 H new ATOM 0 HD13 ILE A 37 0.275 0.396 -10.236 1.00 0.98 H new ATOM 580 N GLU A 38 -2.426 -1.181 -6.787 1.00 0.48 N ATOM 581 CA GLU A 38 -3.033 -1.582 -5.523 1.00 0.50 C ATOM 582 C GLU A 38 -2.287 -0.884 -4.375 1.00 0.48 C ATOM 583 O GLU A 38 -1.159 -0.410 -4.549 1.00 0.61 O ATOM 584 CB GLU A 38 -2.993 -3.117 -5.436 1.00 0.60 C ATOM 585 CG GLU A 38 -3.780 -3.774 -4.286 1.00 0.90 C ATOM 586 CD GLU A 38 -2.859 -4.233 -3.164 1.00 2.44 C ATOM 587 OE1 GLU A 38 -2.042 -3.416 -2.707 1.00 3.56 O ATOM 588 OE2 GLU A 38 -2.846 -5.445 -2.857 1.00 3.43 O ATOM 0 H GLU A 38 -1.436 -0.954 -6.690 1.00 0.48 H new ATOM 0 HA GLU A 38 -4.078 -1.279 -5.452 1.00 0.50 H new ATOM 0 HB2 GLU A 38 -3.369 -3.519 -6.377 1.00 0.60 H new ATOM 0 HB3 GLU A 38 -1.951 -3.424 -5.352 1.00 0.60 H new ATOM 0 HG2 GLU A 38 -4.508 -3.065 -3.892 1.00 0.90 H new ATOM 0 HG3 GLU A 38 -4.340 -4.627 -4.669 1.00 0.90 H new ATOM 595 N ARG A 39 -2.942 -0.778 -3.217 1.00 0.55 N ATOM 596 CA ARG A 39 -2.356 -0.358 -1.961 1.00 0.65 C ATOM 597 C ARG A 39 -2.966 -1.202 -0.844 1.00 0.72 C ATOM 598 O ARG A 39 -4.064 -1.736 -1.008 1.00 0.85 O ATOM 599 CB ARG A 39 -2.751 1.084 -1.654 1.00 1.04 C ATOM 600 CG ARG A 39 -1.967 2.227 -2.293 1.00 1.47 C ATOM 601 CD ARG A 39 -2.774 2.874 -3.411 1.00 1.05 C ATOM 602 NE ARG A 39 -2.059 4.034 -3.951 1.00 1.13 N ATOM 603 CZ ARG A 39 -2.119 4.464 -5.224 1.00 1.36 C ATOM 604 NH1 ARG A 39 -2.859 3.848 -6.140 1.00 1.74 N ATOM 605 NH2 ARG A 39 -1.506 5.579 -5.582 1.00 2.16 N ATOM 0 H ARG A 39 -3.936 -0.993 -3.135 1.00 0.55 H new ATOM 0 HA ARG A 39 -1.273 -0.462 -2.028 1.00 0.65 H new ATOM 0 HB2 ARG A 39 -3.796 1.205 -1.939 1.00 1.04 H new ATOM 0 HB3 ARG A 39 -2.698 1.215 -0.573 1.00 1.04 H new ATOM 0 HG2 ARG A 39 -1.720 2.973 -1.537 1.00 1.47 H new ATOM 0 HG3 ARG A 39 -1.024 1.851 -2.689 1.00 1.47 H new ATOM 0 HD2 ARG A 39 -2.955 2.149 -4.204 1.00 1.05 H new ATOM 0 HD3 ARG A 39 -3.749 3.183 -3.033 1.00 1.05 H new ATOM 0 HE ARG A 39 -1.467 4.559 -3.308 1.00 1.13 H new ATOM 0 HH11 ARG A 39 -3.403 3.024 -5.886 1.00 1.74 H new ATOM 0 HH12 ARG A 39 -2.883 4.200 -7.097 1.00 1.74 H new ATOM 0 HH21 ARG A 39 -0.984 6.118 -4.891 1.00 2.16 H new ATOM 0 HH22 ARG A 39 -1.555 5.900 -6.549 1.00 2.16 H new ATOM 619 N GLY A 40 -2.335 -1.176 0.335 1.00 0.72 N ATOM 620 CA GLY A 40 -3.014 -1.546 1.565 1.00 0.67 C ATOM 621 C GLY A 40 -2.265 -1.005 2.782 1.00 0.59 C ATOM 622 O GLY A 40 -1.345 -0.198 2.645 1.00 0.56 O ATOM 0 H GLY A 40 -1.360 -0.903 0.455 1.00 0.72 H new ATOM 0 HA2 GLY A 40 -4.032 -1.156 1.556 1.00 0.67 H new ATOM 0 HA3 GLY A 40 -3.090 -2.631 1.632 1.00 0.67 H new ATOM 626 N CYS A 41 -2.687 -1.441 3.970 1.00 0.61 N ATOM 627 CA CYS A 41 -2.162 -0.997 5.258 1.00 0.54 C ATOM 628 C CYS A 41 -1.091 -1.940 5.777 1.00 0.54 C ATOM 629 O CYS A 41 -0.979 -3.087 5.348 1.00 0.67 O ATOM 630 CB CYS A 41 -3.324 -0.842 6.243 1.00 0.56 C ATOM 631 SG CYS A 41 -3.088 -0.881 8.039 1.00 1.27 S ATOM 0 H CYS A 41 -3.428 -2.136 4.063 1.00 0.61 H new ATOM 0 HA CYS A 41 -1.676 -0.029 5.137 1.00 0.54 H new ATOM 0 HB2 CYS A 41 -3.804 0.109 6.012 1.00 0.56 H new ATOM 0 HB3 CYS A 41 -4.041 -1.627 6.005 1.00 0.56 H new ATOM 636 N GLY A 42 -0.283 -1.407 6.683 1.00 0.46 N ATOM 637 CA GLY A 42 0.915 -2.078 7.170 1.00 0.52 C ATOM 638 C GLY A 42 1.939 -2.243 6.042 1.00 0.39 C ATOM 639 O GLY A 42 1.938 -1.452 5.098 1.00 0.38 O ATOM 0 H GLY A 42 -0.441 -0.491 7.104 1.00 0.46 H new ATOM 0 HA2 GLY A 42 1.354 -1.503 7.985 1.00 0.52 H new ATOM 0 HA3 GLY A 42 0.652 -3.055 7.575 1.00 0.52 H new ATOM 643 N CYS A 43 2.818 -3.251 6.139 1.00 0.45 N ATOM 644 CA CYS A 43 3.840 -3.567 5.153 1.00 0.42 C ATOM 645 C CYS A 43 3.919 -5.096 4.939 1.00 0.41 C ATOM 646 O CYS A 43 4.896 -5.717 5.355 1.00 0.44 O ATOM 647 CB CYS A 43 5.201 -3.056 5.645 1.00 0.48 C ATOM 648 SG CYS A 43 5.526 -1.303 5.902 1.00 2.62 S ATOM 0 H CYS A 43 2.830 -3.886 6.937 1.00 0.45 H new ATOM 0 HA CYS A 43 3.582 -3.086 4.210 1.00 0.42 H new ATOM 0 HB2 CYS A 43 5.400 -3.555 6.593 1.00 0.48 H new ATOM 0 HB3 CYS A 43 5.946 -3.413 4.934 1.00 0.48 H new ATOM 653 N PRO A 44 2.919 -5.734 4.310 1.00 0.48 N ATOM 654 CA PRO A 44 2.967 -7.146 3.953 1.00 0.48 C ATOM 655 C PRO A 44 3.927 -7.384 2.779 1.00 0.47 C ATOM 656 O PRO A 44 4.438 -6.439 2.177 1.00 0.54 O ATOM 657 CB PRO A 44 1.527 -7.507 3.571 1.00 0.56 C ATOM 658 CG PRO A 44 1.000 -6.198 2.986 1.00 0.63 C ATOM 659 CD PRO A 44 1.692 -5.130 3.837 1.00 0.60 C ATOM 0 HA PRO A 44 3.337 -7.762 4.772 1.00 0.48 H new ATOM 0 HB2 PRO A 44 1.492 -8.319 2.845 1.00 0.56 H new ATOM 0 HB3 PRO A 44 0.946 -7.827 4.436 1.00 0.56 H new ATOM 0 HG2 PRO A 44 1.253 -6.098 1.931 1.00 0.63 H new ATOM 0 HG3 PRO A 44 -0.085 -6.132 3.061 1.00 0.63 H new ATOM 0 HD2 PRO A 44 1.898 -4.235 3.249 1.00 0.60 H new ATOM 0 HD3 PRO A 44 1.060 -4.825 4.671 1.00 0.60 H new ATOM 667 N LYS A 45 4.153 -8.659 2.438 1.00 0.59 N ATOM 668 CA LYS A 45 4.999 -9.079 1.327 1.00 0.57 C ATOM 669 C LYS A 45 4.142 -9.410 0.103 1.00 0.66 C ATOM 670 O LYS A 45 2.940 -9.646 0.210 1.00 0.87 O ATOM 671 CB LYS A 45 5.850 -10.275 1.780 1.00 0.72 C ATOM 672 CG LYS A 45 6.821 -10.841 0.733 1.00 0.77 C ATOM 673 CD LYS A 45 7.788 -11.881 1.321 1.00 1.63 C ATOM 674 CE LYS A 45 7.050 -13.145 1.797 1.00 3.43 C ATOM 675 NZ LYS A 45 7.984 -14.203 2.239 1.00 4.57 N ATOM 0 H LYS A 45 3.740 -9.443 2.943 1.00 0.59 H new ATOM 0 HA LYS A 45 5.669 -8.271 1.033 1.00 0.57 H new ATOM 0 HB2 LYS A 45 6.425 -9.976 2.657 1.00 0.72 H new ATOM 0 HB3 LYS A 45 5.180 -11.075 2.096 1.00 0.72 H new ATOM 0 HG2 LYS A 45 6.251 -11.298 -0.076 1.00 0.77 H new ATOM 0 HG3 LYS A 45 7.395 -10.024 0.296 1.00 0.77 H new ATOM 0 HD2 LYS A 45 8.529 -12.154 0.569 1.00 1.63 H new ATOM 0 HD3 LYS A 45 8.330 -11.440 2.158 1.00 1.63 H new ATOM 0 HE2 LYS A 45 6.382 -12.886 2.618 1.00 3.43 H new ATOM 0 HE3 LYS A 45 6.427 -13.527 0.988 1.00 3.43 H new ATOM 0 HZ1 LYS A 45 7.444 -15.035 2.551 1.00 4.57 H new ATOM 0 HZ2 LYS A 45 8.605 -14.470 1.449 1.00 4.57 H new ATOM 0 HZ3 LYS A 45 8.561 -13.849 3.029 1.00 4.57 H new ATOM 689 N VAL A 46 4.794 -9.430 -1.061 1.00 0.60 N ATOM 690 CA VAL A 46 4.202 -9.725 -2.363 1.00 0.71 C ATOM 691 C VAL A 46 4.898 -10.926 -3.011 1.00 0.68 C ATOM 692 O VAL A 46 5.939 -11.380 -2.539 1.00 0.71 O ATOM 693 CB VAL A 46 4.275 -8.478 -3.265 1.00 0.80 C ATOM 694 CG1 VAL A 46 3.455 -7.331 -2.658 1.00 1.21 C ATOM 695 CG2 VAL A 46 5.721 -8.022 -3.501 1.00 0.72 C ATOM 0 H VAL A 46 5.793 -9.232 -1.122 1.00 0.60 H new ATOM 0 HA VAL A 46 3.153 -9.988 -2.228 1.00 0.71 H new ATOM 0 HB VAL A 46 3.853 -8.753 -4.232 1.00 0.80 H new ATOM 0 HG11 VAL A 46 3.516 -6.457 -3.307 1.00 1.21 H new ATOM 0 HG12 VAL A 46 2.414 -7.639 -2.562 1.00 1.21 H new ATOM 0 HG13 VAL A 46 3.852 -7.081 -1.674 1.00 1.21 H new ATOM 0 HG21 VAL A 46 5.724 -7.140 -4.142 1.00 0.72 H new ATOM 0 HG22 VAL A 46 6.186 -7.778 -2.546 1.00 0.72 H new ATOM 0 HG23 VAL A 46 6.281 -8.823 -3.983 1.00 0.72 H new ATOM 705 N LYS A 47 4.322 -11.432 -4.106 1.00 0.80 N ATOM 706 CA LYS A 47 4.942 -12.443 -4.958 1.00 0.88 C ATOM 707 C LYS A 47 5.942 -11.733 -5.886 1.00 0.69 C ATOM 708 O LYS A 47 5.842 -10.518 -6.051 1.00 0.57 O ATOM 709 CB LYS A 47 3.866 -13.189 -5.779 1.00 1.12 C ATOM 710 CG LYS A 47 2.493 -13.351 -5.102 1.00 2.23 C ATOM 711 CD LYS A 47 1.459 -12.331 -5.612 1.00 3.53 C ATOM 712 CE LYS A 47 0.706 -12.802 -6.871 1.00 4.34 C ATOM 713 NZ LYS A 47 1.592 -13.059 -8.027 1.00 5.21 N ATOM 0 H LYS A 47 3.398 -11.144 -4.427 1.00 0.80 H new ATOM 0 HA LYS A 47 5.461 -13.184 -4.350 1.00 0.88 H new ATOM 0 HB2 LYS A 47 3.724 -12.659 -6.721 1.00 1.12 H new ATOM 0 HB3 LYS A 47 4.247 -14.180 -6.025 1.00 1.12 H new ATOM 0 HG2 LYS A 47 2.121 -14.360 -5.280 1.00 2.23 H new ATOM 0 HG3 LYS A 47 2.608 -13.239 -4.024 1.00 2.23 H new ATOM 0 HD2 LYS A 47 0.738 -12.129 -4.820 1.00 3.53 H new ATOM 0 HD3 LYS A 47 1.964 -11.390 -5.830 1.00 3.53 H new ATOM 0 HE2 LYS A 47 0.155 -13.713 -6.636 1.00 4.34 H new ATOM 0 HE3 LYS A 47 -0.030 -12.047 -7.148 1.00 4.34 H new ATOM 0 HZ1 LYS A 47 1.016 -13.290 -8.861 1.00 5.21 H new ATOM 0 HZ2 LYS A 47 2.161 -12.211 -8.223 1.00 5.21 H new ATOM 0 HZ3 LYS A 47 2.223 -13.857 -7.810 1.00 5.21 H new ATOM 727 N PRO A 48 6.886 -12.449 -6.515 1.00 0.78 N ATOM 728 CA PRO A 48 7.796 -11.838 -7.467 1.00 0.76 C ATOM 729 C PRO A 48 7.031 -11.401 -8.722 1.00 0.74 C ATOM 730 O PRO A 48 5.873 -11.769 -8.925 1.00 0.83 O ATOM 731 CB PRO A 48 8.862 -12.899 -7.757 1.00 0.99 C ATOM 732 CG PRO A 48 8.120 -14.214 -7.528 1.00 1.13 C ATOM 733 CD PRO A 48 7.126 -13.879 -6.413 1.00 1.00 C ATOM 0 HA PRO A 48 8.266 -10.933 -7.082 1.00 0.76 H new ATOM 0 HB2 PRO A 48 9.239 -12.822 -8.777 1.00 0.99 H new ATOM 0 HB3 PRO A 48 9.720 -12.800 -7.092 1.00 0.99 H new ATOM 0 HG2 PRO A 48 7.611 -14.549 -8.431 1.00 1.13 H new ATOM 0 HG3 PRO A 48 8.801 -15.012 -7.231 1.00 1.13 H new ATOM 0 HD2 PRO A 48 6.200 -14.441 -6.533 1.00 1.00 H new ATOM 0 HD3 PRO A 48 7.532 -14.139 -5.435 1.00 1.00 H new ATOM 741 N GLY A 49 7.684 -10.590 -9.561 1.00 0.72 N ATOM 742 CA GLY A 49 7.091 -10.028 -10.763 1.00 0.74 C ATOM 743 C GLY A 49 5.988 -9.007 -10.464 1.00 0.67 C ATOM 744 O GLY A 49 5.177 -8.705 -11.339 1.00 1.10 O ATOM 0 H GLY A 49 8.653 -10.306 -9.415 1.00 0.72 H new ATOM 0 HA2 GLY A 49 7.870 -9.550 -11.357 1.00 0.74 H new ATOM 0 HA3 GLY A 49 6.678 -10.834 -11.369 1.00 0.74 H new ATOM 748 N VAL A 50 5.966 -8.461 -9.244 1.00 0.58 N ATOM 749 CA VAL A 50 5.032 -7.441 -8.796 1.00 0.62 C ATOM 750 C VAL A 50 5.857 -6.435 -8.000 1.00 0.61 C ATOM 751 O VAL A 50 6.494 -6.823 -7.021 1.00 0.68 O ATOM 752 CB VAL A 50 3.944 -8.092 -7.920 1.00 0.73 C ATOM 753 CG1 VAL A 50 2.988 -7.039 -7.351 1.00 0.85 C ATOM 754 CG2 VAL A 50 3.139 -9.141 -8.699 1.00 0.80 C ATOM 0 H VAL A 50 6.628 -8.733 -8.517 1.00 0.58 H new ATOM 0 HA VAL A 50 4.526 -6.948 -9.626 1.00 0.62 H new ATOM 0 HB VAL A 50 4.460 -8.589 -7.099 1.00 0.73 H new ATOM 0 HG11 VAL A 50 2.231 -7.528 -6.737 1.00 0.85 H new ATOM 0 HG12 VAL A 50 3.548 -6.331 -6.740 1.00 0.85 H new ATOM 0 HG13 VAL A 50 2.503 -6.508 -8.170 1.00 0.85 H new ATOM 0 HG21 VAL A 50 2.382 -9.577 -8.047 1.00 0.80 H new ATOM 0 HG22 VAL A 50 2.654 -8.667 -9.552 1.00 0.80 H new ATOM 0 HG23 VAL A 50 3.809 -9.925 -9.052 1.00 0.80 H new ATOM 764 N GLY A 51 5.891 -5.165 -8.417 1.00 0.61 N ATOM 765 CA GLY A 51 6.585 -4.145 -7.672 1.00 0.61 C ATOM 766 C GLY A 51 5.805 -3.789 -6.421 1.00 0.53 C ATOM 767 O GLY A 51 4.589 -3.977 -6.349 1.00 0.58 O ATOM 0 H GLY A 51 5.441 -4.832 -9.270 1.00 0.61 H new ATOM 0 HA2 GLY A 51 7.581 -4.496 -7.401 1.00 0.61 H new ATOM 0 HA3 GLY A 51 6.717 -3.258 -8.292 1.00 0.61 H new ATOM 771 N ILE A 52 6.535 -3.248 -5.454 1.00 0.46 N ATOM 772 CA ILE A 52 6.056 -2.967 -4.109 1.00 0.36 C ATOM 773 C ILE A 52 6.837 -1.796 -3.522 1.00 0.36 C ATOM 774 O ILE A 52 8.013 -1.610 -3.836 1.00 0.48 O ATOM 775 CB ILE A 52 6.137 -4.235 -3.228 1.00 0.37 C ATOM 776 CG1 ILE A 52 5.458 -4.071 -1.851 1.00 0.42 C ATOM 777 CG2 ILE A 52 7.566 -4.788 -3.116 1.00 0.49 C ATOM 778 CD1 ILE A 52 6.355 -3.636 -0.683 1.00 1.65 C ATOM 0 H ILE A 52 7.511 -2.984 -5.591 1.00 0.46 H new ATOM 0 HA ILE A 52 5.005 -2.679 -4.145 1.00 0.36 H new ATOM 0 HB ILE A 52 5.553 -4.990 -3.754 1.00 0.37 H new ATOM 0 HG12 ILE A 52 4.655 -3.341 -1.953 1.00 0.42 H new ATOM 0 HG13 ILE A 52 4.993 -5.021 -1.587 1.00 0.42 H new ATOM 0 HG21 ILE A 52 7.564 -5.678 -2.486 1.00 0.49 H new ATOM 0 HG22 ILE A 52 7.935 -5.047 -4.109 1.00 0.49 H new ATOM 0 HG23 ILE A 52 8.215 -4.032 -2.674 1.00 0.49 H new ATOM 0 HD11 ILE A 52 5.757 -3.558 0.225 1.00 1.65 H new ATOM 0 HD12 ILE A 52 7.144 -4.374 -0.536 1.00 1.65 H new ATOM 0 HD13 ILE A 52 6.801 -2.667 -0.908 1.00 1.65 H new ATOM 790 N HIS A 53 6.188 -1.009 -2.661 1.00 0.31 N ATOM 791 CA HIS A 53 6.835 -0.010 -1.826 1.00 0.32 C ATOM 792 C HIS A 53 6.046 0.075 -0.517 1.00 0.29 C ATOM 793 O HIS A 53 4.834 -0.117 -0.551 1.00 0.41 O ATOM 794 CB HIS A 53 6.836 1.324 -2.584 1.00 0.40 C ATOM 795 CG HIS A 53 7.641 2.394 -1.896 1.00 1.01 C ATOM 796 ND1 HIS A 53 9.015 2.538 -1.967 1.00 2.07 N ATOM 797 CD2 HIS A 53 7.157 3.307 -1.001 1.00 2.36 C ATOM 798 CE1 HIS A 53 9.362 3.520 -1.114 1.00 2.39 C ATOM 799 NE2 HIS A 53 8.250 3.998 -0.516 1.00 2.59 N ATOM 0 H HIS A 53 5.178 -1.054 -2.526 1.00 0.31 H new ATOM 0 HA HIS A 53 7.869 -0.266 -1.596 1.00 0.32 H new ATOM 0 HB2 HIS A 53 7.235 1.165 -3.586 1.00 0.40 H new ATOM 0 HB3 HIS A 53 5.809 1.669 -2.701 1.00 0.40 H new ATOM 0 HD2 HIS A 53 6.123 3.458 -0.727 1.00 2.36 H new ATOM 0 HE1 HIS A 53 10.368 3.869 -0.937 1.00 2.39 H new ATOM 0 HE2 HIS A 53 8.222 4.745 0.178 1.00 2.59 H new ATOM 808 N CYS A 54 6.698 0.373 0.615 1.00 0.33 N ATOM 809 CA CYS A 54 6.017 0.713 1.867 1.00 0.33 C ATOM 810 C CYS A 54 6.598 2.013 2.412 1.00 0.33 C ATOM 811 O CYS A 54 7.643 2.467 1.940 1.00 0.37 O ATOM 812 CB CYS A 54 6.089 -0.413 2.912 1.00 0.49 C ATOM 813 SG CYS A 54 4.853 -0.253 4.233 1.00 2.59 S ATOM 0 H CYS A 54 7.715 0.384 0.686 1.00 0.33 H new ATOM 0 HA CYS A 54 4.957 0.845 1.650 1.00 0.33 H new ATOM 0 HB2 CYS A 54 5.953 -1.372 2.412 1.00 0.49 H new ATOM 0 HB3 CYS A 54 7.085 -0.423 3.356 1.00 0.49 H new ATOM 818 N CYS A 55 5.907 2.632 3.364 1.00 0.37 N ATOM 819 CA CYS A 55 6.274 3.886 3.995 1.00 0.46 C ATOM 820 C CYS A 55 5.452 4.053 5.274 1.00 0.40 C ATOM 821 O CYS A 55 4.461 3.350 5.474 1.00 0.32 O ATOM 822 CB CYS A 55 6.066 5.043 3.017 1.00 0.59 C ATOM 823 SG CYS A 55 4.480 5.069 2.149 1.00 0.57 S ATOM 0 H CYS A 55 5.035 2.251 3.731 1.00 0.37 H new ATOM 0 HA CYS A 55 7.330 3.884 4.266 1.00 0.46 H new ATOM 0 HB2 CYS A 55 6.174 5.979 3.564 1.00 0.59 H new ATOM 0 HB3 CYS A 55 6.864 5.014 2.275 1.00 0.59 H new ATOM 828 N GLN A 56 5.894 4.962 6.152 1.00 0.52 N ATOM 829 CA GLN A 56 5.463 5.018 7.550 1.00 0.50 C ATOM 830 C GLN A 56 4.711 6.312 7.889 1.00 0.54 C ATOM 831 O GLN A 56 4.888 6.876 8.970 1.00 0.72 O ATOM 832 CB GLN A 56 6.670 4.797 8.483 1.00 0.67 C ATOM 833 CG GLN A 56 7.252 3.374 8.405 1.00 1.65 C ATOM 834 CD GLN A 56 8.068 3.110 7.147 1.00 2.50 C ATOM 835 OE1 GLN A 56 7.710 2.274 6.326 1.00 3.63 O ATOM 836 NE2 GLN A 56 9.171 3.829 6.970 1.00 3.26 N ATOM 0 H GLN A 56 6.569 5.687 5.906 1.00 0.52 H new ATOM 0 HA GLN A 56 4.747 4.211 7.707 1.00 0.50 H new ATOM 0 HB2 GLN A 56 7.451 5.515 8.231 1.00 0.67 H new ATOM 0 HB3 GLN A 56 6.368 5.002 9.510 1.00 0.67 H new ATOM 0 HG2 GLN A 56 7.882 3.201 9.278 1.00 1.65 H new ATOM 0 HG3 GLN A 56 6.435 2.654 8.454 1.00 1.65 H new ATOM 0 HE21 GLN A 56 9.448 4.519 7.668 1.00 3.26 H new ATOM 0 HE22 GLN A 56 9.741 3.691 6.136 1.00 3.26 H new ATOM 845 N SER A 57 3.837 6.801 7.010 1.00 0.56 N ATOM 846 CA SER A 57 3.068 8.015 7.262 1.00 0.59 C ATOM 847 C SER A 57 1.674 7.917 6.660 1.00 0.52 C ATOM 848 O SER A 57 1.436 7.122 5.751 1.00 0.53 O ATOM 849 CB SER A 57 3.857 9.241 6.789 1.00 0.68 C ATOM 850 OG SER A 57 4.946 9.455 7.671 1.00 2.16 O ATOM 0 H SER A 57 3.644 6.367 6.107 1.00 0.56 H new ATOM 0 HA SER A 57 2.914 8.133 8.335 1.00 0.59 H new ATOM 0 HB2 SER A 57 4.220 9.087 5.773 1.00 0.68 H new ATOM 0 HB3 SER A 57 3.212 10.119 6.767 1.00 0.68 H new ATOM 0 HG SER A 57 5.015 8.702 8.294 1.00 2.16 H new ATOM 856 N ASP A 58 0.739 8.688 7.216 1.00 0.56 N ATOM 857 CA ASP A 58 -0.642 8.654 6.776 1.00 0.59 C ATOM 858 C ASP A 58 -0.710 9.014 5.288 1.00 0.60 C ATOM 859 O ASP A 58 0.021 9.881 4.816 1.00 0.67 O ATOM 860 CB ASP A 58 -1.544 9.506 7.688 1.00 0.74 C ATOM 861 CG ASP A 58 -2.373 10.534 6.942 1.00 2.28 C ATOM 862 OD1 ASP A 58 -1.824 11.548 6.474 1.00 3.40 O ATOM 863 OD2 ASP A 58 -3.598 10.333 6.802 1.00 3.74 O ATOM 0 H ASP A 58 0.922 9.344 7.975 1.00 0.56 H new ATOM 0 HA ASP A 58 -1.043 7.645 6.870 1.00 0.59 H new ATOM 0 HB2 ASP A 58 -2.212 8.846 8.241 1.00 0.74 H new ATOM 0 HB3 ASP A 58 -0.922 10.018 8.422 1.00 0.74 H new ATOM 868 N LYS A 59 -1.545 8.285 4.545 1.00 0.60 N ATOM 869 CA LYS A 59 -1.702 8.409 3.095 1.00 0.69 C ATOM 870 C LYS A 59 -0.372 8.393 2.312 1.00 0.64 C ATOM 871 O LYS A 59 -0.343 8.843 1.167 1.00 0.83 O ATOM 872 CB LYS A 59 -2.473 9.697 2.763 1.00 0.84 C ATOM 873 CG LYS A 59 -3.857 9.776 3.410 1.00 1.07 C ATOM 874 CD LYS A 59 -4.541 11.089 2.983 1.00 1.55 C ATOM 875 CE LYS A 59 -4.976 12.014 4.133 1.00 1.45 C ATOM 876 NZ LYS A 59 -3.874 12.354 5.055 1.00 2.47 N ATOM 0 H LYS A 59 -2.150 7.570 4.949 1.00 0.60 H new ATOM 0 HA LYS A 59 -2.257 7.527 2.777 1.00 0.69 H new ATOM 0 HB2 LYS A 59 -1.883 10.555 3.085 1.00 0.84 H new ATOM 0 HB3 LYS A 59 -2.584 9.774 1.681 1.00 0.84 H new ATOM 0 HG2 LYS A 59 -4.462 8.921 3.108 1.00 1.07 H new ATOM 0 HG3 LYS A 59 -3.767 9.735 4.496 1.00 1.07 H new ATOM 0 HD2 LYS A 59 -3.859 11.640 2.335 1.00 1.55 H new ATOM 0 HD3 LYS A 59 -5.419 10.843 2.386 1.00 1.55 H new ATOM 0 HE2 LYS A 59 -5.388 12.933 3.716 1.00 1.45 H new ATOM 0 HE3 LYS A 59 -5.776 11.532 4.695 1.00 1.45 H new ATOM 0 HZ1 LYS A 59 -4.011 11.857 5.958 1.00 2.47 H new ATOM 0 HZ2 LYS A 59 -2.968 12.064 4.635 1.00 2.47 H new ATOM 0 HZ3 LYS A 59 -3.866 13.380 5.222 1.00 2.47 H new ATOM 890 N CYS A 60 0.731 7.891 2.873 1.00 0.50 N ATOM 891 CA CYS A 60 2.034 8.000 2.216 1.00 0.45 C ATOM 892 C CYS A 60 2.090 7.190 0.919 1.00 0.55 C ATOM 893 O CYS A 60 2.815 7.536 -0.010 1.00 0.72 O ATOM 894 CB CYS A 60 3.138 7.578 3.185 1.00 0.44 C ATOM 895 SG CYS A 60 3.174 5.813 3.569 1.00 0.43 S ATOM 0 H CYS A 60 0.748 7.410 3.772 1.00 0.50 H new ATOM 0 HA CYS A 60 2.190 9.042 1.937 1.00 0.45 H new ATOM 0 HB2 CYS A 60 4.101 7.863 2.763 1.00 0.44 H new ATOM 0 HB3 CYS A 60 3.019 8.135 4.114 1.00 0.44 H new ATOM 900 N ASN A 61 1.323 6.103 0.852 1.00 0.54 N ATOM 901 CA ASN A 61 1.325 5.143 -0.240 1.00 0.63 C ATOM 902 C ASN A 61 0.531 5.652 -1.449 1.00 0.81 C ATOM 903 O ASN A 61 -0.401 4.998 -1.924 1.00 0.92 O ATOM 904 CB ASN A 61 0.831 3.777 0.273 1.00 0.53 C ATOM 905 CG ASN A 61 -0.561 3.808 0.906 1.00 0.54 C ATOM 906 OD1 ASN A 61 -0.993 4.817 1.465 1.00 0.70 O ATOM 907 ND2 ASN A 61 -1.265 2.683 0.876 1.00 0.48 N ATOM 0 H ASN A 61 0.659 5.862 1.588 1.00 0.54 H new ATOM 0 HA ASN A 61 2.346 5.015 -0.599 1.00 0.63 H new ATOM 0 HB2 ASN A 61 0.824 3.071 -0.558 1.00 0.53 H new ATOM 0 HB3 ASN A 61 1.543 3.399 1.007 1.00 0.53 H new ATOM 0 HD21 ASN A 61 -2.182 2.643 1.321 1.00 0.48 H new ATOM 0 HD22 ASN A 61 -0.889 1.858 0.408 1.00 0.48 H new ATOM 914 N TYR A 62 0.911 6.813 -1.981 1.00 1.05 N ATOM 915 CA TYR A 62 0.402 7.283 -3.265 1.00 1.45 C ATOM 916 C TYR A 62 1.325 6.795 -4.388 1.00 2.08 C ATOM 917 O TYR A 62 2.502 6.541 -4.167 1.00 3.14 O ATOM 918 CB TYR A 62 0.225 8.802 -3.290 1.00 1.20 C ATOM 919 CG TYR A 62 -0.354 9.373 -4.569 1.00 1.83 C ATOM 920 CD1 TYR A 62 0.484 9.578 -5.685 1.00 3.35 C ATOM 921 CD2 TYR A 62 -1.676 9.850 -4.594 1.00 1.91 C ATOM 922 CE1 TYR A 62 0.000 10.248 -6.821 1.00 4.02 C ATOM 923 CE2 TYR A 62 -2.172 10.480 -5.749 1.00 2.49 C ATOM 924 CZ TYR A 62 -1.329 10.707 -6.849 1.00 3.27 C ATOM 925 OH TYR A 62 -1.811 11.366 -7.938 1.00 4.01 O ATOM 0 H TYR A 62 1.575 7.448 -1.537 1.00 1.05 H new ATOM 0 HA TYR A 62 -0.592 6.863 -3.421 1.00 1.45 H new ATOM 0 HB2 TYR A 62 -0.421 9.088 -2.460 1.00 1.20 H new ATOM 0 HB3 TYR A 62 1.195 9.266 -3.113 1.00 1.20 H new ATOM 0 HD1 TYR A 62 1.502 9.218 -5.666 1.00 3.35 H new ATOM 0 HD2 TYR A 62 -2.310 9.733 -3.727 1.00 1.91 H new ATOM 0 HE1 TYR A 62 0.647 10.410 -7.671 1.00 4.02 H new ATOM 0 HE2 TYR A 62 -3.206 10.791 -5.790 1.00 2.49 H new ATOM 0 HH TYR A 62 -2.748 11.609 -7.785 1.00 4.01 H new TER 935 TYR A 62