USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 634 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 80 GLN : amide:sc= 1.41 K(o=2.7,f=0.8) USER MOD Set 1.2: A 102 THR OG1 : rot 111:sc= 1.28 USER MOD Set 2.1: A 30 THR OG1 : rot 167:sc= 1.09 USER MOD Set 2.2: A 63 TYR OH : rot 149:sc= 1.85 USER MOD Single : A 29 GLN : amide:sc= 1.14 K(o=1.1,f=-0.34) USER MOD Single : A 37 THR OG1 : rot 92:sc= 1.22 USER MOD Single : A 38 GLN : amide:sc= 0.753 K(o=0.75,f=-0.11) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0275 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -1:sc= 0.102 USER MOD Single : A 56 SER OG : rot 23:sc= 1.48 USER MOD Single : A 59 CYS SG : rot 36:sc= 0.194 USER MOD Single : A 62 MET CE :methyl -170:sc= 0 (180deg=-0.0928) USER MOD Single : A 66 LYS NZ :NH3+ -176:sc= 0.491 (180deg=0.424) USER MOD Single : A 69 SER OG : rot -137:sc= 1.27 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0692 X(o=-0.069,f=0) USER MOD Single : A 82 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 83 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= 0.113 K(o=0.11,f=-0.77) USER MOD Single : A 86 GLN : amide:sc= -0.235 X(o=-0.24,f=-0.13) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 MET CE :methyl -160:sc= -0.126 (180deg=-0.504) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 103 SER OG : rot 123:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 14.551 3.467 4.177 1.00 1.18 N ATOM 28 CA GLN A 29 14.163 2.424 3.224 1.00 0.93 C ATOM 29 C GLN A 29 14.790 1.043 3.473 1.00 0.87 C ATOM 30 O GLN A 29 16.017 0.891 3.538 1.00 1.41 O ATOM 31 CB GLN A 29 14.505 2.862 1.795 1.00 1.12 C ATOM 32 CG GLN A 29 13.326 3.584 1.137 1.00 1.27 C ATOM 33 CD GLN A 29 13.247 5.091 1.343 1.00 1.83 C ATOM 34 OE1 GLN A 29 14.238 5.809 1.404 1.00 2.30 O ATOM 35 NE2 GLN A 29 12.055 5.626 1.426 1.00 2.33 N ATOM 0 HA GLN A 29 13.089 2.305 3.367 1.00 0.93 H new ATOM 0 HB2 GLN A 29 15.374 3.520 1.812 1.00 1.12 H new ATOM 0 HB3 GLN A 29 14.778 1.990 1.201 1.00 1.12 H new ATOM 0 HG2 GLN A 29 13.362 3.388 0.065 1.00 1.27 H new ATOM 0 HG3 GLN A 29 12.403 3.140 1.511 1.00 1.27 H new ATOM 0 HE21 GLN A 29 11.226 5.034 1.376 1.00 2.33 H new ATOM 0 HE22 GLN A 29 11.956 6.635 1.541 1.00 2.33 H new ATOM 44 N THR A 30 13.930 0.026 3.455 1.00 0.55 N ATOM 45 CA THR A 30 14.309 -1.369 3.179 1.00 0.54 C ATOM 46 C THR A 30 14.290 -1.642 1.670 1.00 0.55 C ATOM 47 O THR A 30 13.679 -0.892 0.912 1.00 0.61 O ATOM 48 CB THR A 30 13.396 -2.377 3.891 1.00 0.53 C ATOM 49 OG1 THR A 30 12.064 -2.138 3.519 1.00 0.57 O ATOM 50 CG2 THR A 30 13.518 -2.299 5.406 1.00 0.58 C ATOM 0 H THR A 30 12.933 0.144 3.634 1.00 0.55 H new ATOM 0 HA THR A 30 15.319 -1.501 3.567 1.00 0.54 H new ATOM 0 HB THR A 30 13.708 -3.376 3.588 1.00 0.53 H new ATOM 0 HG1 THR A 30 11.507 -2.896 3.793 1.00 0.57 H new ATOM 0 HG21 THR A 30 12.853 -3.032 5.863 1.00 0.58 H new ATOM 0 HG22 THR A 30 14.546 -2.510 5.700 1.00 0.58 H new ATOM 0 HG23 THR A 30 13.243 -1.299 5.742 1.00 0.58 H new ATOM 58 N GLU A 31 14.884 -2.748 1.211 1.00 0.63 N ATOM 59 CA GLU A 31 14.706 -3.214 -0.174 1.00 0.64 C ATOM 60 C GLU A 31 13.246 -3.618 -0.461 1.00 0.48 C ATOM 61 O GLU A 31 12.776 -3.483 -1.597 1.00 0.44 O ATOM 62 CB GLU A 31 15.659 -4.378 -0.444 1.00 0.85 C ATOM 63 CG GLU A 31 17.096 -3.892 -0.676 1.00 1.11 C ATOM 64 CD GLU A 31 17.305 -3.097 -1.977 1.00 2.85 C ATOM 65 OE1 GLU A 31 18.207 -2.220 -2.011 1.00 4.29 O ATOM 66 OE2 GLU A 31 16.635 -3.396 -2.996 1.00 3.61 O ATOM 0 H GLU A 31 15.493 -3.340 1.776 1.00 0.63 H new ATOM 0 HA GLU A 31 14.942 -2.390 -0.848 1.00 0.64 H new ATOM 0 HB2 GLU A 31 15.640 -5.068 0.400 1.00 0.85 H new ATOM 0 HB3 GLU A 31 15.317 -4.933 -1.317 1.00 0.85 H new ATOM 0 HG2 GLU A 31 17.394 -3.268 0.167 1.00 1.11 H new ATOM 0 HG3 GLU A 31 17.760 -4.756 -0.684 1.00 1.11 H new ATOM 73 N GLY A 32 12.525 -4.046 0.585 1.00 0.45 N ATOM 74 CA GLY A 32 11.088 -4.300 0.593 1.00 0.39 C ATOM 75 C GLY A 32 10.247 -3.041 0.362 1.00 0.31 C ATOM 76 O GLY A 32 9.288 -3.095 -0.397 1.00 0.29 O ATOM 0 H GLY A 32 12.955 -4.232 1.491 1.00 0.45 H new ATOM 0 HA2 GLY A 32 10.852 -5.033 -0.179 1.00 0.39 H new ATOM 0 HA3 GLY A 32 10.810 -4.743 1.549 1.00 0.39 H new ATOM 80 N GLU A 33 10.631 -1.887 0.917 1.00 0.29 N ATOM 81 CA GLU A 33 9.983 -0.591 0.690 1.00 0.24 C ATOM 82 C GLU A 33 9.898 -0.243 -0.806 1.00 0.23 C ATOM 83 O GLU A 33 8.843 0.150 -1.313 1.00 0.23 O ATOM 84 CB GLU A 33 10.793 0.469 1.469 1.00 0.30 C ATOM 85 CG GLU A 33 9.958 1.548 2.149 1.00 0.32 C ATOM 86 CD GLU A 33 9.856 2.868 1.371 1.00 0.45 C ATOM 87 OE1 GLU A 33 9.777 2.881 0.122 1.00 1.82 O ATOM 88 OE2 GLU A 33 9.936 3.941 2.017 1.00 2.13 O ATOM 0 H GLU A 33 11.424 -1.827 1.555 1.00 0.29 H new ATOM 0 HA GLU A 33 8.953 -0.623 1.045 1.00 0.24 H new ATOM 0 HB2 GLU A 33 11.391 -0.037 2.227 1.00 0.30 H new ATOM 0 HB3 GLU A 33 11.489 0.949 0.782 1.00 0.30 H new ATOM 0 HG2 GLU A 33 8.953 1.160 2.313 1.00 0.32 H new ATOM 0 HG3 GLU A 33 10.385 1.753 3.131 1.00 0.32 H new ATOM 95 N LEU A 34 10.994 -0.491 -1.532 1.00 0.24 N ATOM 96 CA LEU A 34 11.128 -0.273 -2.971 1.00 0.24 C ATOM 97 C LEU A 34 10.269 -1.262 -3.757 1.00 0.24 C ATOM 98 O LEU A 34 9.452 -0.855 -4.579 1.00 0.25 O ATOM 99 CB LEU A 34 12.598 -0.443 -3.391 1.00 0.29 C ATOM 100 CG LEU A 34 13.647 0.153 -2.449 1.00 0.29 C ATOM 101 CD1 LEU A 34 15.041 -0.044 -3.028 1.00 0.36 C ATOM 102 CD2 LEU A 34 13.432 1.644 -2.212 1.00 0.32 C ATOM 0 H LEU A 34 11.845 -0.865 -1.112 1.00 0.24 H new ATOM 0 HA LEU A 34 10.791 0.740 -3.191 1.00 0.24 H new ATOM 0 HB2 LEU A 34 12.802 -1.508 -3.499 1.00 0.29 H new ATOM 0 HB3 LEU A 34 12.727 0.008 -4.375 1.00 0.29 H new ATOM 0 HG LEU A 34 13.546 -0.367 -1.497 1.00 0.29 H new ATOM 0 HD11 LEU A 34 15.780 0.383 -2.350 1.00 0.36 H new ATOM 0 HD12 LEU A 34 15.236 -1.109 -3.153 1.00 0.36 H new ATOM 0 HD13 LEU A 34 15.106 0.452 -3.996 1.00 0.36 H new ATOM 0 HD21 LEU A 34 14.201 2.020 -1.537 1.00 0.32 H new ATOM 0 HD22 LEU A 34 13.491 2.176 -3.162 1.00 0.32 H new ATOM 0 HD23 LEU A 34 12.450 1.804 -1.767 1.00 0.32 H new ATOM 114 N ARG A 35 10.431 -2.554 -3.451 1.00 0.26 N ATOM 115 CA ARG A 35 9.711 -3.695 -4.031 1.00 0.32 C ATOM 116 C ARG A 35 8.206 -3.496 -3.927 1.00 0.31 C ATOM 117 O ARG A 35 7.486 -3.595 -4.917 1.00 0.35 O ATOM 118 CB ARG A 35 10.170 -4.951 -3.276 1.00 0.42 C ATOM 119 CG ARG A 35 9.426 -6.226 -3.695 1.00 0.53 C ATOM 120 CD ARG A 35 10.405 -7.289 -4.226 1.00 0.77 C ATOM 121 NE ARG A 35 11.081 -8.007 -3.122 1.00 1.61 N ATOM 122 CZ ARG A 35 12.304 -7.845 -2.640 1.00 2.58 C ATOM 123 NH1 ARG A 35 13.254 -7.179 -3.232 1.00 3.21 N ATOM 124 NH2 ARG A 35 12.592 -8.386 -1.498 1.00 3.42 N ATOM 0 H ARG A 35 11.109 -2.850 -2.749 1.00 0.26 H new ATOM 0 HA ARG A 35 9.933 -3.795 -5.093 1.00 0.32 H new ATOM 0 HB2 ARG A 35 11.238 -5.093 -3.440 1.00 0.42 H new ATOM 0 HB3 ARG A 35 10.030 -4.793 -2.207 1.00 0.42 H new ATOM 0 HG2 ARG A 35 8.876 -6.627 -2.843 1.00 0.53 H new ATOM 0 HG3 ARG A 35 8.692 -5.986 -4.464 1.00 0.53 H new ATOM 0 HD2 ARG A 35 9.865 -8.003 -4.848 1.00 0.77 H new ATOM 0 HD3 ARG A 35 11.151 -6.812 -4.861 1.00 0.77 H new ATOM 0 HE ARG A 35 10.525 -8.731 -2.667 1.00 1.61 H new ATOM 0 HH11 ARG A 35 13.080 -6.736 -4.134 1.00 3.21 H new ATOM 0 HH12 ARG A 35 14.172 -7.100 -2.793 1.00 3.21 H new ATOM 0 HH21 ARG A 35 11.884 -8.921 -0.994 1.00 3.42 H new ATOM 0 HH22 ARG A 35 13.526 -8.277 -1.103 1.00 3.42 H new ATOM 138 N VAL A 36 7.739 -3.153 -2.730 1.00 0.28 N ATOM 139 CA VAL A 36 6.325 -2.925 -2.467 1.00 0.27 C ATOM 140 C VAL A 36 5.882 -1.675 -3.219 1.00 0.27 C ATOM 141 O VAL A 36 4.873 -1.726 -3.918 1.00 0.30 O ATOM 142 CB VAL A 36 6.055 -2.808 -0.951 1.00 0.28 C ATOM 143 CG1 VAL A 36 4.669 -2.231 -0.629 1.00 0.31 C ATOM 144 CG2 VAL A 36 6.180 -4.193 -0.301 1.00 0.27 C ATOM 0 H VAL A 36 8.335 -3.025 -1.912 1.00 0.28 H new ATOM 0 HA VAL A 36 5.743 -3.776 -2.821 1.00 0.27 H new ATOM 0 HB VAL A 36 6.797 -2.117 -0.551 1.00 0.28 H new ATOM 0 HG11 VAL A 36 4.541 -2.174 0.452 1.00 0.31 H new ATOM 0 HG12 VAL A 36 4.582 -1.233 -1.058 1.00 0.31 H new ATOM 0 HG13 VAL A 36 3.899 -2.876 -1.052 1.00 0.31 H new ATOM 0 HG21 VAL A 36 5.990 -4.111 0.769 1.00 0.27 H new ATOM 0 HG22 VAL A 36 5.454 -4.872 -0.748 1.00 0.27 H new ATOM 0 HG23 VAL A 36 7.186 -4.581 -0.462 1.00 0.27 H new ATOM 154 N THR A 37 6.667 -0.587 -3.172 1.00 0.25 N ATOM 155 CA THR A 37 6.366 0.626 -3.947 1.00 0.25 C ATOM 156 C THR A 37 6.182 0.335 -5.435 1.00 0.28 C ATOM 157 O THR A 37 5.228 0.826 -6.034 1.00 0.35 O ATOM 158 CB THR A 37 7.431 1.719 -3.766 1.00 0.25 C ATOM 159 OG1 THR A 37 7.531 2.205 -2.448 1.00 0.27 O ATOM 160 CG2 THR A 37 7.207 2.938 -4.656 1.00 0.37 C ATOM 0 H THR A 37 7.513 -0.523 -2.606 1.00 0.25 H new ATOM 0 HA THR A 37 5.422 0.995 -3.547 1.00 0.25 H new ATOM 0 HB THR A 37 8.349 1.202 -4.046 1.00 0.25 H new ATOM 0 HG1 THR A 37 8.204 1.687 -1.959 1.00 0.27 H new ATOM 0 HG21 THR A 37 7.995 3.669 -4.476 1.00 0.37 H new ATOM 0 HG22 THR A 37 7.226 2.633 -5.702 1.00 0.37 H new ATOM 0 HG23 THR A 37 6.239 3.384 -4.426 1.00 0.37 H new ATOM 168 N GLN A 38 7.039 -0.491 -6.034 1.00 0.26 N ATOM 169 CA GLN A 38 6.985 -0.772 -7.470 1.00 0.28 C ATOM 170 C GLN A 38 5.670 -1.456 -7.866 1.00 0.32 C ATOM 171 O GLN A 38 5.031 -1.049 -8.838 1.00 0.46 O ATOM 172 CB GLN A 38 8.171 -1.648 -7.898 1.00 0.32 C ATOM 173 CG GLN A 38 9.586 -1.045 -7.822 1.00 0.52 C ATOM 174 CD GLN A 38 9.676 0.481 -7.835 1.00 0.76 C ATOM 175 OE1 GLN A 38 9.802 1.132 -8.866 1.00 1.80 O ATOM 176 NE2 GLN A 38 9.646 1.099 -6.675 1.00 0.71 N ATOM 0 H GLN A 38 7.786 -0.982 -5.542 1.00 0.26 H new ATOM 0 HA GLN A 38 7.040 0.187 -7.986 1.00 0.28 H new ATOM 0 HB2 GLN A 38 8.159 -2.548 -7.283 1.00 0.32 H new ATOM 0 HB3 GLN A 38 7.998 -1.963 -8.927 1.00 0.32 H new ATOM 0 HG2 GLN A 38 10.063 -1.408 -6.912 1.00 0.52 H new ATOM 0 HG3 GLN A 38 10.166 -1.429 -8.661 1.00 0.52 H new ATOM 0 HE21 GLN A 38 9.541 0.562 -5.814 1.00 0.71 H new ATOM 0 HE22 GLN A 38 9.727 2.115 -6.636 1.00 0.71 H new ATOM 185 N ILE A 39 5.227 -2.438 -7.075 1.00 0.31 N ATOM 186 CA ILE A 39 3.978 -3.172 -7.322 1.00 0.40 C ATOM 187 C ILE A 39 2.764 -2.273 -7.033 1.00 0.39 C ATOM 188 O ILE A 39 1.730 -2.369 -7.692 1.00 0.47 O ATOM 189 CB ILE A 39 3.954 -4.487 -6.512 1.00 0.49 C ATOM 190 CG1 ILE A 39 5.190 -5.375 -6.791 1.00 0.46 C ATOM 191 CG2 ILE A 39 2.685 -5.276 -6.875 1.00 0.68 C ATOM 192 CD1 ILE A 39 5.381 -6.493 -5.759 1.00 0.78 C ATOM 0 H ILE A 39 5.725 -2.749 -6.241 1.00 0.31 H new ATOM 0 HA ILE A 39 3.924 -3.450 -8.375 1.00 0.40 H new ATOM 0 HB ILE A 39 3.966 -4.222 -5.455 1.00 0.49 H new ATOM 0 HG12 ILE A 39 5.094 -5.818 -7.782 1.00 0.46 H new ATOM 0 HG13 ILE A 39 6.082 -4.749 -6.807 1.00 0.46 H new ATOM 0 HG21 ILE A 39 2.660 -6.206 -6.307 1.00 0.68 H new ATOM 0 HG22 ILE A 39 1.805 -4.680 -6.634 1.00 0.68 H new ATOM 0 HG23 ILE A 39 2.689 -5.502 -7.941 1.00 0.68 H new ATOM 0 HD11 ILE A 39 6.265 -7.077 -6.015 1.00 0.78 H new ATOM 0 HD12 ILE A 39 5.509 -6.056 -4.769 1.00 0.78 H new ATOM 0 HD13 ILE A 39 4.505 -7.142 -5.759 1.00 0.78 H new ATOM 204 N LEU A 40 2.893 -1.324 -6.104 1.00 0.31 N ATOM 205 CA LEU A 40 1.879 -0.297 -5.870 1.00 0.31 C ATOM 206 C LEU A 40 1.692 0.654 -7.062 1.00 0.32 C ATOM 207 O LEU A 40 0.550 0.923 -7.431 1.00 0.32 O ATOM 208 CB LEU A 40 2.211 0.454 -4.572 1.00 0.38 C ATOM 209 CG LEU A 40 1.936 -0.387 -3.311 1.00 0.44 C ATOM 210 CD1 LEU A 40 2.306 0.435 -2.080 1.00 0.62 C ATOM 211 CD2 LEU A 40 0.479 -0.840 -3.174 1.00 0.34 C ATOM 0 H LEU A 40 3.705 -1.247 -5.492 1.00 0.31 H new ATOM 0 HA LEU A 40 0.915 -0.793 -5.759 1.00 0.31 H new ATOM 0 HB2 LEU A 40 3.260 0.748 -4.586 1.00 0.38 H new ATOM 0 HB3 LEU A 40 1.623 1.371 -4.527 1.00 0.38 H new ATOM 0 HG LEU A 40 2.542 -1.289 -3.400 1.00 0.44 H new ATOM 0 HD11 LEU A 40 2.115 -0.151 -1.181 1.00 0.62 H new ATOM 0 HD12 LEU A 40 3.362 0.700 -2.123 1.00 0.62 H new ATOM 0 HD13 LEU A 40 1.705 1.344 -2.055 1.00 0.62 H new ATOM 0 HD21 LEU A 40 0.365 -1.427 -2.262 1.00 0.34 H new ATOM 0 HD22 LEU A 40 -0.171 0.034 -3.127 1.00 0.34 H new ATOM 0 HD23 LEU A 40 0.205 -1.450 -4.035 1.00 0.34 H new ATOM 223 N LYS A 41 2.767 1.096 -7.730 1.00 0.37 N ATOM 224 CA LYS A 41 2.685 1.917 -8.963 1.00 0.39 C ATOM 225 C LYS A 41 2.000 1.214 -10.126 1.00 0.46 C ATOM 226 O LYS A 41 1.556 1.868 -11.065 1.00 0.58 O ATOM 227 CB LYS A 41 4.061 2.428 -9.412 1.00 0.51 C ATOM 228 CG LYS A 41 4.693 3.189 -8.254 1.00 0.60 C ATOM 229 CD LYS A 41 5.536 4.402 -8.647 1.00 0.88 C ATOM 230 CE LYS A 41 5.996 5.025 -7.331 1.00 1.39 C ATOM 231 NZ LYS A 41 6.915 6.169 -7.520 1.00 1.77 N ATOM 0 H LYS A 41 3.723 0.898 -7.436 1.00 0.37 H new ATOM 0 HA LYS A 41 2.061 2.766 -8.682 1.00 0.39 H new ATOM 0 HB2 LYS A 41 4.697 1.594 -9.709 1.00 0.51 H new ATOM 0 HB3 LYS A 41 3.959 3.077 -10.282 1.00 0.51 H new ATOM 0 HG2 LYS A 41 3.900 3.521 -7.584 1.00 0.60 H new ATOM 0 HG3 LYS A 41 5.320 2.500 -7.688 1.00 0.60 H new ATOM 0 HD2 LYS A 41 6.388 4.106 -9.259 1.00 0.88 H new ATOM 0 HD3 LYS A 41 4.953 5.111 -9.234 1.00 0.88 H new ATOM 0 HE2 LYS A 41 5.123 5.357 -6.768 1.00 1.39 H new ATOM 0 HE3 LYS A 41 6.492 4.264 -6.729 1.00 1.39 H new ATOM 0 HZ1 LYS A 41 7.192 6.549 -6.592 1.00 1.77 H new ATOM 0 HZ2 LYS A 41 7.763 5.852 -8.032 1.00 1.77 H new ATOM 0 HZ3 LYS A 41 6.437 6.911 -8.069 1.00 1.77 H new ATOM 245 N GLU A 42 1.916 -0.109 -10.078 1.00 0.45 N ATOM 246 CA GLU A 42 1.338 -0.958 -11.074 1.00 0.49 C ATOM 247 C GLU A 42 -0.109 -1.351 -10.817 1.00 0.41 C ATOM 248 O GLU A 42 -0.892 -1.414 -11.773 1.00 0.47 O ATOM 249 CB GLU A 42 2.181 -2.199 -11.037 1.00 0.56 C ATOM 250 CG GLU A 42 3.584 -2.178 -11.602 1.00 0.86 C ATOM 251 CD GLU A 42 4.368 -3.481 -11.355 1.00 1.41 C ATOM 252 OE1 GLU A 42 3.835 -4.585 -11.626 1.00 2.09 O ATOM 253 OE2 GLU A 42 5.563 -3.440 -10.981 1.00 2.31 O ATOM 0 H GLU A 42 2.278 -0.638 -9.284 1.00 0.45 H new ATOM 0 HA GLU A 42 1.322 -0.431 -12.028 1.00 0.49 H new ATOM 0 HB2 GLU A 42 2.256 -2.509 -9.995 1.00 0.56 H new ATOM 0 HB3 GLU A 42 1.632 -2.980 -11.563 1.00 0.56 H new ATOM 0 HG2 GLU A 42 3.532 -1.993 -12.675 1.00 0.86 H new ATOM 0 HG3 GLU A 42 4.132 -1.345 -11.161 1.00 0.86 H new ATOM 260 N LYS A 43 -0.476 -1.600 -9.553 1.00 0.31 N ATOM 261 CA LYS A 43 -1.879 -1.775 -9.197 1.00 0.27 C ATOM 262 C LYS A 43 -2.625 -0.446 -9.090 1.00 0.28 C ATOM 263 O LYS A 43 -3.850 -0.440 -9.245 1.00 0.33 O ATOM 264 CB LYS A 43 -2.061 -2.603 -7.922 1.00 0.24 C ATOM 265 CG LYS A 43 -1.437 -3.997 -7.878 1.00 0.29 C ATOM 266 CD LYS A 43 -1.943 -4.922 -8.986 1.00 0.44 C ATOM 267 CE LYS A 43 -1.128 -6.220 -8.974 1.00 0.66 C ATOM 268 NZ LYS A 43 -1.516 -7.141 -10.066 1.00 1.11 N ATOM 0 H LYS A 43 0.175 -1.683 -8.772 1.00 0.31 H new ATOM 0 HA LYS A 43 -2.323 -2.336 -10.020 1.00 0.27 H new ATOM 0 HB2 LYS A 43 -1.654 -2.029 -7.090 1.00 0.24 H new ATOM 0 HB3 LYS A 43 -3.131 -2.710 -7.743 1.00 0.24 H new ATOM 0 HG2 LYS A 43 -0.354 -3.905 -7.957 1.00 0.29 H new ATOM 0 HG3 LYS A 43 -1.648 -4.452 -6.910 1.00 0.29 H new ATOM 0 HD2 LYS A 43 -3.000 -5.142 -8.838 1.00 0.44 H new ATOM 0 HD3 LYS A 43 -1.852 -4.431 -9.955 1.00 0.44 H new ATOM 0 HE2 LYS A 43 -0.068 -5.981 -9.063 1.00 0.66 H new ATOM 0 HE3 LYS A 43 -1.262 -6.721 -8.015 1.00 0.66 H new ATOM 0 HZ1 LYS A 43 -0.937 -8.003 -10.015 1.00 1.11 H new ATOM 0 HZ2 LYS A 43 -2.520 -7.392 -9.968 1.00 1.11 H new ATOM 0 HZ3 LYS A 43 -1.364 -6.675 -10.983 1.00 1.11 H new ATOM 282 N PHE A 44 -1.903 0.664 -8.872 1.00 0.28 N ATOM 283 CA PHE A 44 -2.492 2.000 -8.729 1.00 0.29 C ATOM 284 C PHE A 44 -1.867 3.180 -9.513 1.00 0.37 C ATOM 285 O PHE A 44 -1.649 4.253 -8.950 1.00 0.38 O ATOM 286 CB PHE A 44 -2.676 2.334 -7.230 1.00 0.25 C ATOM 287 CG PHE A 44 -3.316 1.254 -6.380 1.00 0.23 C ATOM 288 CD1 PHE A 44 -4.716 1.160 -6.320 1.00 1.45 C ATOM 289 CD2 PHE A 44 -2.521 0.335 -5.663 1.00 1.54 C ATOM 290 CE1 PHE A 44 -5.320 0.139 -5.566 1.00 1.46 C ATOM 291 CE2 PHE A 44 -3.123 -0.692 -4.919 1.00 1.54 C ATOM 292 CZ PHE A 44 -4.524 -0.788 -4.876 1.00 0.25 C ATOM 0 H PHE A 44 -0.886 0.657 -8.790 1.00 0.28 H new ATOM 0 HA PHE A 44 -3.451 1.906 -9.239 1.00 0.29 H new ATOM 0 HB2 PHE A 44 -1.699 2.568 -6.808 1.00 0.25 H new ATOM 0 HB3 PHE A 44 -3.282 3.237 -7.151 1.00 0.25 H new ATOM 0 HD1 PHE A 44 -5.328 1.872 -6.853 1.00 1.45 H new ATOM 0 HD2 PHE A 44 -1.445 0.422 -5.687 1.00 1.54 H new ATOM 0 HE1 PHE A 44 -6.397 0.068 -5.518 1.00 1.46 H new ATOM 0 HE2 PHE A 44 -2.513 -1.404 -4.383 1.00 1.54 H new ATOM 0 HZ PHE A 44 -4.991 -1.580 -4.309 1.00 0.25 H new ATOM 302 N PRO A 45 -1.635 3.056 -10.831 1.00 0.50 N ATOM 303 CA PRO A 45 -1.098 4.140 -11.665 1.00 0.68 C ATOM 304 C PRO A 45 -1.976 5.393 -11.780 1.00 0.76 C ATOM 305 O PRO A 45 -1.425 6.483 -11.971 1.00 1.00 O ATOM 306 CB PRO A 45 -0.830 3.505 -13.037 1.00 0.76 C ATOM 307 CG PRO A 45 -1.743 2.280 -13.053 1.00 0.69 C ATOM 308 CD PRO A 45 -1.711 1.833 -11.602 1.00 0.54 C ATOM 0 HA PRO A 45 -0.198 4.534 -11.192 1.00 0.68 H new ATOM 0 HB2 PRO A 45 -1.067 4.192 -13.849 1.00 0.76 H new ATOM 0 HB3 PRO A 45 0.217 3.225 -13.151 1.00 0.76 H new ATOM 0 HG2 PRO A 45 -2.753 2.530 -13.379 1.00 0.69 H new ATOM 0 HG3 PRO A 45 -1.373 1.506 -13.725 1.00 0.69 H new ATOM 0 HD2 PRO A 45 -2.603 1.261 -11.346 1.00 0.54 H new ATOM 0 HD3 PRO A 45 -0.853 1.190 -11.407 1.00 0.54 H new ATOM 316 N ARG A 46 -3.307 5.306 -11.627 1.00 0.65 N ATOM 317 CA ARG A 46 -4.190 6.487 -11.647 1.00 0.77 C ATOM 318 C ARG A 46 -4.177 7.316 -10.357 1.00 0.64 C ATOM 319 O ARG A 46 -4.683 8.444 -10.365 1.00 0.84 O ATOM 320 CB ARG A 46 -5.636 6.078 -11.979 1.00 0.90 C ATOM 321 CG ARG A 46 -5.859 5.484 -13.351 1.00 1.10 C ATOM 322 CD ARG A 46 -5.546 6.462 -14.461 1.00 2.11 C ATOM 323 NE ARG A 46 -6.238 7.761 -14.319 1.00 3.88 N ATOM 324 CZ ARG A 46 -5.811 8.919 -14.780 1.00 5.49 C ATOM 325 NH1 ARG A 46 -4.780 9.024 -15.566 1.00 5.77 N ATOM 326 NH2 ARG A 46 -6.430 9.998 -14.419 1.00 7.35 N ATOM 0 H ARG A 46 -3.800 4.424 -11.487 1.00 0.65 H new ATOM 0 HA ARG A 46 -3.784 7.130 -12.428 1.00 0.77 H new ATOM 0 HB2 ARG A 46 -5.968 5.355 -11.234 1.00 0.90 H new ATOM 0 HB3 ARG A 46 -6.273 6.956 -11.877 1.00 0.90 H new ATOM 0 HG2 ARG A 46 -5.236 4.597 -13.466 1.00 1.10 H new ATOM 0 HG3 ARG A 46 -6.896 5.159 -13.439 1.00 1.10 H new ATOM 0 HD2 ARG A 46 -4.470 6.634 -14.489 1.00 2.11 H new ATOM 0 HD3 ARG A 46 -5.822 6.015 -15.416 1.00 2.11 H new ATOM 0 HE ARG A 46 -7.127 7.761 -13.819 1.00 3.88 H new ATOM 0 HH11 ARG A 46 -4.267 8.189 -15.849 1.00 5.77 H new ATOM 0 HH12 ARG A 46 -4.484 9.941 -15.899 1.00 5.77 H new ATOM 0 HH21 ARG A 46 -7.231 9.940 -13.790 1.00 7.35 H new ATOM 0 HH22 ARG A 46 -6.117 10.905 -14.764 1.00 7.35 H new ATOM 340 N ALA A 47 -3.606 6.778 -9.278 1.00 0.39 N ATOM 341 CA ALA A 47 -3.580 7.390 -7.954 1.00 0.33 C ATOM 342 C ALA A 47 -3.017 8.821 -7.933 1.00 0.43 C ATOM 343 O ALA A 47 -2.081 9.146 -8.666 1.00 0.62 O ATOM 344 CB ALA A 47 -2.791 6.469 -7.024 1.00 0.37 C ATOM 0 H ALA A 47 -3.134 5.874 -9.306 1.00 0.39 H new ATOM 0 HA ALA A 47 -4.610 7.499 -7.614 1.00 0.33 H new ATOM 0 HB1 ALA A 47 -2.756 6.904 -6.025 1.00 0.37 H new ATOM 0 HB2 ALA A 47 -3.277 5.494 -6.979 1.00 0.37 H new ATOM 0 HB3 ALA A 47 -1.776 6.351 -7.404 1.00 0.37 H new ATOM 350 N THR A 48 -3.575 9.662 -7.060 1.00 0.31 N ATOM 351 CA THR A 48 -3.134 11.050 -6.841 1.00 0.31 C ATOM 352 C THR A 48 -2.199 11.171 -5.633 1.00 0.40 C ATOM 353 O THR A 48 -1.375 12.087 -5.590 1.00 0.57 O ATOM 354 CB THR A 48 -4.325 12.003 -6.692 1.00 0.35 C ATOM 355 OG1 THR A 48 -5.014 11.703 -5.511 1.00 0.52 O ATOM 356 CG2 THR A 48 -5.347 11.906 -7.828 1.00 0.45 C ATOM 0 H THR A 48 -4.364 9.396 -6.470 1.00 0.31 H new ATOM 0 HA THR A 48 -2.572 11.341 -7.729 1.00 0.31 H new ATOM 0 HB THR A 48 -3.898 13.006 -6.697 1.00 0.35 H new ATOM 0 HG1 THR A 48 -5.775 12.312 -5.413 1.00 0.52 H new ATOM 0 HG21 THR A 48 -6.158 12.611 -7.649 1.00 0.45 H new ATOM 0 HG22 THR A 48 -4.862 12.144 -8.775 1.00 0.45 H new ATOM 0 HG23 THR A 48 -5.749 10.894 -7.870 1.00 0.45 H new ATOM 364 N ALA A 49 -2.246 10.222 -4.688 1.00 0.37 N ATOM 365 CA ALA A 49 -1.150 9.941 -3.754 1.00 0.38 C ATOM 366 C ALA A 49 -0.725 8.465 -3.857 1.00 0.30 C ATOM 367 O ALA A 49 -1.591 7.597 -3.937 1.00 0.27 O ATOM 368 CB ALA A 49 -1.587 10.302 -2.327 1.00 0.41 C ATOM 0 H ALA A 49 -3.058 9.620 -4.550 1.00 0.37 H new ATOM 0 HA ALA A 49 -0.284 10.551 -4.013 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -0.773 10.093 -1.633 1.00 0.41 H new ATOM 0 HB2 ALA A 49 -1.840 11.361 -2.281 1.00 0.41 H new ATOM 0 HB3 ALA A 49 -2.459 9.708 -2.052 1.00 0.41 H new ATOM 374 N ILE A 50 0.583 8.178 -3.833 1.00 0.29 N ATOM 375 CA ILE A 50 1.147 6.818 -3.698 1.00 0.24 C ATOM 376 C ILE A 50 2.549 6.881 -3.085 1.00 0.24 C ATOM 377 O ILE A 50 3.519 7.255 -3.752 1.00 0.29 O ATOM 378 CB ILE A 50 1.210 6.021 -5.037 1.00 0.31 C ATOM 379 CG1 ILE A 50 1.277 6.911 -6.302 1.00 0.46 C ATOM 380 CG2 ILE A 50 0.056 5.009 -5.113 1.00 0.27 C ATOM 381 CD1 ILE A 50 1.618 6.149 -7.590 1.00 0.62 C ATOM 0 H ILE A 50 1.300 8.899 -3.908 1.00 0.29 H new ATOM 0 HA ILE A 50 0.462 6.281 -3.042 1.00 0.24 H new ATOM 0 HB ILE A 50 2.156 5.480 -5.027 1.00 0.31 H new ATOM 0 HG12 ILE A 50 0.317 7.411 -6.432 1.00 0.46 H new ATOM 0 HG13 ILE A 50 2.023 7.690 -6.146 1.00 0.46 H new ATOM 0 HG21 ILE A 50 0.114 4.461 -6.053 1.00 0.27 H new ATOM 0 HG22 ILE A 50 0.130 4.310 -4.280 1.00 0.27 H new ATOM 0 HG23 ILE A 50 -0.896 5.538 -5.059 1.00 0.27 H new ATOM 0 HD11 ILE A 50 1.645 6.845 -8.428 1.00 0.62 H new ATOM 0 HD12 ILE A 50 2.592 5.672 -7.483 1.00 0.62 H new ATOM 0 HD13 ILE A 50 0.859 5.388 -7.774 1.00 0.62 H new ATOM 393 N LYS A 51 2.665 6.494 -1.812 1.00 0.25 N ATOM 394 CA LYS A 51 3.914 6.495 -1.042 1.00 0.28 C ATOM 395 C LYS A 51 3.951 5.401 0.033 1.00 0.27 C ATOM 396 O LYS A 51 2.909 4.941 0.504 1.00 0.27 O ATOM 397 CB LYS A 51 4.145 7.902 -0.482 1.00 0.37 C ATOM 398 CG LYS A 51 3.087 8.327 0.544 1.00 0.42 C ATOM 399 CD LYS A 51 2.984 9.846 0.664 1.00 0.61 C ATOM 400 CE LYS A 51 2.181 10.418 -0.513 1.00 0.81 C ATOM 401 NZ LYS A 51 1.913 11.862 -0.323 1.00 1.21 N ATOM 0 H LYS A 51 1.867 6.161 -1.271 1.00 0.25 H new ATOM 0 HA LYS A 51 4.742 6.244 -1.705 1.00 0.28 H new ATOM 0 HB2 LYS A 51 5.130 7.943 -0.017 1.00 0.37 H new ATOM 0 HB3 LYS A 51 4.151 8.617 -1.305 1.00 0.37 H new ATOM 0 HG2 LYS A 51 2.118 7.920 0.255 1.00 0.42 H new ATOM 0 HG3 LYS A 51 3.334 7.902 1.517 1.00 0.42 H new ATOM 0 HD2 LYS A 51 2.503 10.112 1.605 1.00 0.61 H new ATOM 0 HD3 LYS A 51 3.981 10.285 0.681 1.00 0.61 H new ATOM 0 HE2 LYS A 51 2.732 10.266 -1.441 1.00 0.81 H new ATOM 0 HE3 LYS A 51 1.238 9.880 -0.610 1.00 0.81 H new ATOM 0 HZ1 LYS A 51 1.369 12.224 -1.132 1.00 1.21 H new ATOM 0 HZ2 LYS A 51 1.367 12.002 0.551 1.00 1.21 H new ATOM 0 HZ3 LYS A 51 2.814 12.376 -0.254 1.00 1.21 H new ATOM 415 N VAL A 52 5.162 4.988 0.402 1.00 0.29 N ATOM 416 CA VAL A 52 5.474 3.931 1.382 1.00 0.29 C ATOM 417 C VAL A 52 6.496 4.452 2.391 1.00 0.36 C ATOM 418 O VAL A 52 7.347 5.266 2.026 1.00 0.44 O ATOM 419 CB VAL A 52 6.010 2.658 0.673 1.00 0.32 C ATOM 420 CG1 VAL A 52 6.138 1.470 1.637 1.00 0.37 C ATOM 421 CG2 VAL A 52 5.137 2.180 -0.497 1.00 0.31 C ATOM 0 H VAL A 52 6.006 5.402 0.006 1.00 0.29 H new ATOM 0 HA VAL A 52 4.558 3.660 1.908 1.00 0.29 H new ATOM 0 HB VAL A 52 6.984 2.969 0.294 1.00 0.32 H new ATOM 0 HG11 VAL A 52 6.516 0.602 1.097 1.00 0.37 H new ATOM 0 HG12 VAL A 52 6.828 1.726 2.441 1.00 0.37 H new ATOM 0 HG13 VAL A 52 5.160 1.237 2.059 1.00 0.37 H new ATOM 0 HG21 VAL A 52 5.579 1.287 -0.939 1.00 0.31 H new ATOM 0 HG22 VAL A 52 4.136 1.948 -0.133 1.00 0.31 H new ATOM 0 HG23 VAL A 52 5.076 2.966 -1.250 1.00 0.31 H new ATOM 431 N THR A 53 6.449 3.988 3.641 1.00 0.36 N ATOM 432 CA THR A 53 7.575 4.097 4.576 1.00 0.29 C ATOM 433 C THR A 53 7.777 2.788 5.307 1.00 0.27 C ATOM 434 O THR A 53 6.815 2.224 5.816 1.00 0.28 O ATOM 435 CB THR A 53 7.347 5.237 5.576 1.00 0.36 C ATOM 436 OG1 THR A 53 7.313 6.474 4.900 1.00 0.49 O ATOM 437 CG2 THR A 53 8.470 5.341 6.587 1.00 0.36 C ATOM 0 H THR A 53 5.630 3.526 4.036 1.00 0.36 H new ATOM 0 HA THR A 53 8.475 4.322 4.003 1.00 0.29 H new ATOM 0 HB THR A 53 6.406 5.017 6.080 1.00 0.36 H new ATOM 0 HG1 THR A 53 7.463 6.328 3.943 1.00 0.49 H new ATOM 0 HG21 THR A 53 8.266 6.162 7.275 1.00 0.36 H new ATOM 0 HG22 THR A 53 8.543 4.408 7.147 1.00 0.36 H new ATOM 0 HG23 THR A 53 9.410 5.528 6.068 1.00 0.36 H new ATOM 445 N ASP A 54 9.019 2.317 5.383 1.00 0.30 N ATOM 446 CA ASP A 54 9.375 1.217 6.269 1.00 0.28 C ATOM 447 C ASP A 54 9.370 1.700 7.722 1.00 0.26 C ATOM 448 O ASP A 54 9.950 2.733 8.071 1.00 0.35 O ATOM 449 CB ASP A 54 10.749 0.642 5.888 1.00 0.29 C ATOM 450 CG ASP A 54 11.263 -0.285 7.004 1.00 0.53 C ATOM 451 OD1 ASP A 54 10.635 -1.334 7.260 1.00 1.79 O ATOM 452 OD2 ASP A 54 12.212 0.100 7.726 1.00 1.61 O ATOM 0 H ASP A 54 9.799 2.684 4.837 1.00 0.30 H new ATOM 0 HA ASP A 54 8.637 0.422 6.163 1.00 0.28 H new ATOM 0 HB2 ASP A 54 10.673 0.089 4.952 1.00 0.29 H new ATOM 0 HB3 ASP A 54 11.458 1.453 5.723 1.00 0.29 H new ATOM 457 N ILE A 55 8.760 0.900 8.584 1.00 0.23 N ATOM 458 CA ILE A 55 8.721 1.084 10.037 1.00 0.29 C ATOM 459 C ILE A 55 9.182 -0.208 10.739 1.00 0.40 C ATOM 460 O ILE A 55 8.715 -0.544 11.826 1.00 0.53 O ATOM 461 CB ILE A 55 7.364 1.708 10.481 1.00 0.32 C ATOM 462 CG1 ILE A 55 6.117 0.964 9.936 1.00 0.29 C ATOM 463 CG2 ILE A 55 7.341 3.186 10.042 1.00 0.46 C ATOM 464 CD1 ILE A 55 4.794 1.748 9.969 1.00 0.32 C ATOM 0 H ILE A 55 8.255 0.067 8.282 1.00 0.23 H new ATOM 0 HA ILE A 55 9.443 1.830 10.370 1.00 0.29 H new ATOM 0 HB ILE A 55 7.303 1.616 11.565 1.00 0.32 H new ATOM 0 HG12 ILE A 55 6.316 0.670 8.905 1.00 0.29 H new ATOM 0 HG13 ILE A 55 5.987 0.047 10.510 1.00 0.29 H new ATOM 0 HG21 ILE A 55 6.398 3.641 10.344 1.00 0.46 H new ATOM 0 HG22 ILE A 55 8.168 3.718 10.513 1.00 0.46 H new ATOM 0 HG23 ILE A 55 7.441 3.245 8.958 1.00 0.46 H new ATOM 0 HD11 ILE A 55 3.994 1.129 9.564 1.00 0.32 H new ATOM 0 HD12 ILE A 55 4.558 2.019 10.998 1.00 0.32 H new ATOM 0 HD13 ILE A 55 4.892 2.652 9.369 1.00 0.32 H new ATOM 476 N SER A 56 10.122 -0.923 10.101 1.00 0.40 N ATOM 477 CA SER A 56 10.695 -2.208 10.522 1.00 0.50 C ATOM 478 C SER A 56 12.201 -2.348 10.255 1.00 0.54 C ATOM 479 O SER A 56 12.652 -3.245 9.541 1.00 0.58 O ATOM 480 CB SER A 56 9.893 -3.383 9.975 1.00 0.54 C ATOM 481 OG SER A 56 9.448 -3.208 8.647 1.00 2.44 O ATOM 0 H SER A 56 10.526 -0.598 9.223 1.00 0.40 H new ATOM 0 HA SER A 56 10.610 -2.225 11.609 1.00 0.50 H new ATOM 0 HB2 SER A 56 10.506 -4.283 10.026 1.00 0.54 H new ATOM 0 HB3 SER A 56 9.029 -3.550 10.618 1.00 0.54 H new ATOM 0 HG SER A 56 10.019 -2.552 8.195 1.00 2.44 H new ATOM 487 N GLY A 57 13.015 -1.514 10.908 1.00 0.63 N ATOM 488 CA GLY A 57 14.479 -1.528 10.760 1.00 0.75 C ATOM 489 C GLY A 57 15.188 -2.857 11.095 1.00 0.87 C ATOM 490 O GLY A 57 16.315 -3.063 10.633 1.00 1.25 O ATOM 0 H GLY A 57 12.678 -0.805 11.559 1.00 0.63 H new ATOM 0 HA2 GLY A 57 14.721 -1.261 9.731 1.00 0.75 H new ATOM 0 HA3 GLY A 57 14.895 -0.748 11.398 1.00 0.75 H new ATOM 494 N GLY A 58 14.545 -3.767 11.845 1.00 0.71 N ATOM 495 CA GLY A 58 15.093 -5.059 12.286 1.00 0.83 C ATOM 496 C GLY A 58 14.509 -6.316 11.625 1.00 0.79 C ATOM 497 O GLY A 58 15.011 -7.415 11.887 1.00 0.96 O ATOM 0 H GLY A 58 13.591 -3.616 12.173 1.00 0.71 H new ATOM 0 HA2 GLY A 58 16.169 -5.050 12.110 1.00 0.83 H new ATOM 0 HA3 GLY A 58 14.947 -5.141 13.363 1.00 0.83 H new ATOM 501 N CYS A 59 13.477 -6.190 10.785 1.00 0.70 N ATOM 502 CA CYS A 59 12.783 -7.319 10.132 1.00 0.75 C ATOM 503 C CYS A 59 12.132 -6.992 8.774 1.00 0.72 C ATOM 504 O CYS A 59 11.781 -7.905 8.027 1.00 0.96 O ATOM 505 CB CYS A 59 11.724 -7.846 11.111 1.00 0.87 C ATOM 506 SG CYS A 59 12.392 -9.251 12.046 1.00 1.77 S ATOM 0 H CYS A 59 13.087 -5.282 10.530 1.00 0.70 H new ATOM 0 HA CYS A 59 13.541 -8.066 9.898 1.00 0.75 H new ATOM 0 HB2 CYS A 59 11.422 -7.053 11.795 1.00 0.87 H new ATOM 0 HB3 CYS A 59 10.832 -8.153 10.565 1.00 0.87 H new ATOM 0 HG CYS A 59 13.656 -9.057 12.277 1.00 1.77 H new ATOM 512 N GLY A 60 11.956 -5.711 8.453 1.00 0.57 N ATOM 513 CA GLY A 60 11.362 -5.180 7.229 1.00 0.58 C ATOM 514 C GLY A 60 9.989 -5.764 6.868 1.00 0.68 C ATOM 515 O GLY A 60 9.743 -6.047 5.691 1.00 0.81 O ATOM 0 H GLY A 60 12.245 -4.966 9.086 1.00 0.57 H new ATOM 0 HA2 GLY A 60 11.265 -4.099 7.329 1.00 0.58 H new ATOM 0 HA3 GLY A 60 12.047 -5.363 6.401 1.00 0.58 H new ATOM 519 N ALA A 61 9.123 -6.000 7.862 1.00 0.74 N ATOM 520 CA ALA A 61 7.818 -6.639 7.706 1.00 0.92 C ATOM 521 C ALA A 61 6.634 -5.671 7.932 1.00 0.75 C ATOM 522 O ALA A 61 5.486 -6.110 7.994 1.00 0.71 O ATOM 523 CB ALA A 61 7.776 -7.856 8.643 1.00 1.21 C ATOM 0 H ALA A 61 9.322 -5.741 8.828 1.00 0.74 H new ATOM 0 HA ALA A 61 7.698 -6.964 6.672 1.00 0.92 H new ATOM 0 HB1 ALA A 61 6.811 -8.355 8.549 1.00 1.21 H new ATOM 0 HB2 ALA A 61 8.572 -8.551 8.373 1.00 1.21 H new ATOM 0 HB3 ALA A 61 7.915 -7.527 9.673 1.00 1.21 H new ATOM 529 N MET A 62 6.903 -4.374 8.104 1.00 0.91 N ATOM 530 CA MET A 62 6.015 -3.366 8.683 1.00 0.47 C ATOM 531 C MET A 62 6.132 -2.043 7.916 1.00 0.36 C ATOM 532 O MET A 62 7.215 -1.463 7.838 1.00 0.44 O ATOM 533 CB MET A 62 6.464 -3.156 10.147 1.00 0.79 C ATOM 534 CG MET A 62 5.361 -2.711 11.087 1.00 0.93 C ATOM 535 SD MET A 62 5.862 -1.936 12.652 1.00 1.92 S ATOM 536 CE MET A 62 7.050 -3.154 13.260 1.00 0.95 C ATOM 0 H MET A 62 7.801 -3.977 7.826 1.00 0.91 H new ATOM 0 HA MET A 62 4.977 -3.696 8.628 1.00 0.47 H new ATOM 0 HB2 MET A 62 6.888 -4.088 10.521 1.00 0.79 H new ATOM 0 HB3 MET A 62 7.261 -2.413 10.166 1.00 0.79 H new ATOM 0 HG2 MET A 62 4.724 -2.007 10.551 1.00 0.93 H new ATOM 0 HG3 MET A 62 4.747 -3.580 11.322 1.00 0.93 H new ATOM 0 HE1 MET A 62 7.317 -2.919 14.290 1.00 0.95 H new ATOM 0 HE2 MET A 62 6.605 -4.148 13.218 1.00 0.95 H new ATOM 0 HE3 MET A 62 7.945 -3.131 12.639 1.00 0.95 H new ATOM 546 N TYR A 63 5.029 -1.545 7.352 1.00 0.34 N ATOM 547 CA TYR A 63 5.072 -0.352 6.503 1.00 0.35 C ATOM 548 C TYR A 63 3.857 0.560 6.659 1.00 0.35 C ATOM 549 O TYR A 63 2.722 0.112 6.815 1.00 0.39 O ATOM 550 CB TYR A 63 5.231 -0.725 5.027 1.00 0.41 C ATOM 551 CG TYR A 63 6.462 -1.531 4.649 1.00 0.43 C ATOM 552 CD1 TYR A 63 7.639 -0.928 4.165 1.00 1.91 C ATOM 553 CD2 TYR A 63 6.423 -2.927 4.813 1.00 1.71 C ATOM 554 CE1 TYR A 63 8.783 -1.717 3.936 1.00 1.92 C ATOM 555 CE2 TYR A 63 7.534 -3.727 4.531 1.00 1.72 C ATOM 556 CZ TYR A 63 8.743 -3.116 4.134 1.00 0.44 C ATOM 557 OH TYR A 63 9.866 -3.865 3.973 1.00 0.46 O ATOM 0 H TYR A 63 4.099 -1.947 7.467 1.00 0.34 H new ATOM 0 HA TYR A 63 5.944 0.205 6.845 1.00 0.35 H new ATOM 0 HB2 TYR A 63 4.350 -1.290 4.723 1.00 0.41 H new ATOM 0 HB3 TYR A 63 5.236 0.196 4.443 1.00 0.41 H new ATOM 0 HD1 TYR A 63 7.664 0.134 3.970 1.00 1.91 H new ATOM 0 HD2 TYR A 63 5.514 -3.392 5.165 1.00 1.71 H new ATOM 0 HE1 TYR A 63 9.699 -1.249 3.606 1.00 1.92 H new ATOM 0 HE2 TYR A 63 7.468 -4.802 4.616 1.00 1.72 H new ATOM 0 HH TYR A 63 9.835 -4.635 4.578 1.00 0.46 H new ATOM 567 N GLU A 64 4.113 1.855 6.521 1.00 0.32 N ATOM 568 CA GLU A 64 3.121 2.910 6.369 1.00 0.40 C ATOM 569 C GLU A 64 2.836 3.133 4.872 1.00 0.56 C ATOM 570 O GLU A 64 3.720 3.596 4.150 1.00 0.96 O ATOM 571 CB GLU A 64 3.706 4.203 6.953 1.00 0.51 C ATOM 572 CG GLU A 64 2.589 5.193 7.200 1.00 0.43 C ATOM 573 CD GLU A 64 3.108 6.626 7.245 1.00 0.91 C ATOM 574 OE1 GLU A 64 3.351 7.226 6.173 1.00 2.63 O ATOM 575 OE2 GLU A 64 3.272 7.186 8.351 1.00 1.16 O ATOM 0 H GLU A 64 5.067 2.215 6.512 1.00 0.32 H new ATOM 0 HA GLU A 64 2.199 2.634 6.881 1.00 0.40 H new ATOM 0 HB2 GLU A 64 4.230 3.990 7.884 1.00 0.51 H new ATOM 0 HB3 GLU A 64 4.438 4.627 6.265 1.00 0.51 H new ATOM 0 HG2 GLU A 64 1.840 5.101 6.413 1.00 0.43 H new ATOM 0 HG3 GLU A 64 2.093 4.955 8.141 1.00 0.43 H new ATOM 582 N ILE A 65 1.632 2.849 4.378 1.00 0.34 N ATOM 583 CA ILE A 65 1.305 2.938 2.940 1.00 0.30 C ATOM 584 C ILE A 65 0.166 3.936 2.735 1.00 0.25 C ATOM 585 O ILE A 65 -0.905 3.759 3.308 1.00 0.27 O ATOM 586 CB ILE A 65 0.962 1.540 2.386 1.00 0.35 C ATOM 587 CG1 ILE A 65 2.167 0.581 2.516 1.00 0.48 C ATOM 588 CG2 ILE A 65 0.496 1.634 0.918 1.00 0.39 C ATOM 589 CD1 ILE A 65 1.849 -0.876 2.167 1.00 0.63 C ATOM 0 H ILE A 65 0.848 2.549 4.958 1.00 0.34 H new ATOM 0 HA ILE A 65 2.169 3.301 2.384 1.00 0.30 H new ATOM 0 HB ILE A 65 0.143 1.134 2.980 1.00 0.35 H new ATOM 0 HG12 ILE A 65 2.968 0.932 1.866 1.00 0.48 H new ATOM 0 HG13 ILE A 65 2.543 0.624 3.538 1.00 0.48 H new ATOM 0 HG21 ILE A 65 0.259 0.637 0.547 1.00 0.39 H new ATOM 0 HG22 ILE A 65 -0.391 2.264 0.858 1.00 0.39 H new ATOM 0 HG23 ILE A 65 1.291 2.068 0.311 1.00 0.39 H new ATOM 0 HD11 ILE A 65 2.747 -1.482 2.284 1.00 0.63 H new ATOM 0 HD12 ILE A 65 1.071 -1.248 2.833 1.00 0.63 H new ATOM 0 HD13 ILE A 65 1.503 -0.936 1.135 1.00 0.63 H new ATOM 601 N LYS A 66 0.377 4.960 1.901 1.00 0.21 N ATOM 602 CA LYS A 66 -0.566 6.071 1.678 1.00 0.20 C ATOM 603 C LYS A 66 -0.901 6.190 0.193 1.00 0.21 C ATOM 604 O LYS A 66 -0.034 6.527 -0.614 1.00 0.33 O ATOM 605 CB LYS A 66 0.008 7.368 2.289 1.00 0.38 C ATOM 606 CG LYS A 66 -0.205 7.477 3.810 1.00 0.84 C ATOM 607 CD LYS A 66 0.705 8.532 4.458 1.00 1.38 C ATOM 608 CE LYS A 66 0.438 8.611 5.970 1.00 1.94 C ATOM 609 NZ LYS A 66 1.493 9.379 6.677 1.00 2.65 N ATOM 0 H LYS A 66 1.229 5.045 1.346 1.00 0.21 H new ATOM 0 HA LYS A 66 -1.511 5.875 2.186 1.00 0.20 H new ATOM 0 HB2 LYS A 66 1.076 7.420 2.075 1.00 0.38 H new ATOM 0 HB3 LYS A 66 -0.456 8.226 1.803 1.00 0.38 H new ATOM 0 HG2 LYS A 66 -1.247 7.728 4.011 1.00 0.84 H new ATOM 0 HG3 LYS A 66 -0.016 6.507 4.270 1.00 0.84 H new ATOM 0 HD2 LYS A 66 1.750 8.280 4.279 1.00 1.38 H new ATOM 0 HD3 LYS A 66 0.529 9.505 3.999 1.00 1.38 H new ATOM 0 HE2 LYS A 66 -0.531 9.079 6.144 1.00 1.94 H new ATOM 0 HE3 LYS A 66 0.384 7.604 6.383 1.00 1.94 H new ATOM 0 HZ1 LYS A 66 1.314 9.353 7.701 1.00 2.65 H new ATOM 0 HZ2 LYS A 66 2.422 8.958 6.477 1.00 2.65 H new ATOM 0 HZ3 LYS A 66 1.483 10.366 6.349 1.00 2.65 H new ATOM 623 N ILE A 67 -2.150 5.870 -0.152 1.00 0.16 N ATOM 624 CA ILE A 67 -2.725 5.856 -1.496 1.00 0.17 C ATOM 625 C ILE A 67 -3.915 6.833 -1.544 1.00 0.21 C ATOM 626 O ILE A 67 -4.562 7.085 -0.532 1.00 0.23 O ATOM 627 CB ILE A 67 -3.138 4.431 -1.938 1.00 0.19 C ATOM 628 CG1 ILE A 67 -2.056 3.399 -1.542 1.00 0.17 C ATOM 629 CG2 ILE A 67 -3.461 4.393 -3.443 1.00 0.24 C ATOM 630 CD1 ILE A 67 -1.912 2.153 -2.413 1.00 0.21 C ATOM 0 H ILE A 67 -2.834 5.594 0.552 1.00 0.16 H new ATOM 0 HA ILE A 67 -1.964 6.182 -2.206 1.00 0.17 H new ATOM 0 HB ILE A 67 -4.052 4.155 -1.412 1.00 0.19 H new ATOM 0 HG12 ILE A 67 -1.094 3.911 -1.527 1.00 0.17 H new ATOM 0 HG13 ILE A 67 -2.260 3.074 -0.522 1.00 0.17 H new ATOM 0 HG21 ILE A 67 -3.748 3.381 -3.728 1.00 0.24 H new ATOM 0 HG22 ILE A 67 -4.282 5.077 -3.656 1.00 0.24 H new ATOM 0 HG23 ILE A 67 -2.581 4.694 -4.012 1.00 0.24 H new ATOM 0 HD11 ILE A 67 -1.117 1.522 -2.016 1.00 0.21 H new ATOM 0 HD12 ILE A 67 -2.850 1.598 -2.412 1.00 0.21 H new ATOM 0 HD13 ILE A 67 -1.666 2.448 -3.433 1.00 0.21 H new ATOM 642 N GLU A 68 -4.263 7.353 -2.711 1.00 0.23 N ATOM 643 CA GLU A 68 -5.556 7.991 -3.003 1.00 0.22 C ATOM 644 C GLU A 68 -5.805 7.845 -4.495 1.00 0.23 C ATOM 645 O GLU A 68 -4.894 8.116 -5.264 1.00 0.27 O ATOM 646 CB GLU A 68 -5.477 9.461 -2.597 1.00 0.27 C ATOM 647 CG GLU A 68 -6.678 10.375 -2.938 1.00 0.31 C ATOM 648 CD GLU A 68 -6.614 11.689 -2.148 1.00 0.52 C ATOM 649 OE1 GLU A 68 -6.467 12.791 -2.737 1.00 1.36 O ATOM 650 OE2 GLU A 68 -6.748 11.622 -0.901 1.00 1.85 O ATOM 0 H GLU A 68 -3.636 7.347 -3.516 1.00 0.23 H new ATOM 0 HA GLU A 68 -6.374 7.529 -2.451 1.00 0.22 H new ATOM 0 HB2 GLU A 68 -5.322 9.502 -1.519 1.00 0.27 H new ATOM 0 HB3 GLU A 68 -4.589 9.889 -3.063 1.00 0.27 H new ATOM 0 HG2 GLU A 68 -6.684 10.589 -4.007 1.00 0.31 H new ATOM 0 HG3 GLU A 68 -7.610 9.856 -2.712 1.00 0.31 H new ATOM 657 N SER A 69 -6.973 7.381 -4.935 1.00 0.21 N ATOM 658 CA SER A 69 -7.206 7.103 -6.360 1.00 0.25 C ATOM 659 C SER A 69 -8.672 7.170 -6.727 1.00 0.25 C ATOM 660 O SER A 69 -9.516 6.653 -6.001 1.00 0.23 O ATOM 661 CB SER A 69 -6.729 5.701 -6.726 1.00 0.26 C ATOM 662 OG SER A 69 -6.800 5.529 -8.128 1.00 0.32 O ATOM 0 H SER A 69 -7.773 7.189 -4.332 1.00 0.21 H new ATOM 0 HA SER A 69 -6.651 7.868 -6.903 1.00 0.25 H new ATOM 0 HB2 SER A 69 -5.705 5.552 -6.382 1.00 0.26 H new ATOM 0 HB3 SER A 69 -7.345 4.954 -6.226 1.00 0.26 H new ATOM 0 HG SER A 69 -7.165 4.642 -8.331 1.00 0.32 H new ATOM 668 N GLU A 70 -8.967 7.725 -7.901 1.00 0.34 N ATOM 669 CA GLU A 70 -10.308 7.885 -8.452 1.00 0.38 C ATOM 670 C GLU A 70 -11.075 6.564 -8.709 1.00 0.50 C ATOM 671 O GLU A 70 -12.250 6.597 -9.082 1.00 0.88 O ATOM 672 CB GLU A 70 -10.182 8.728 -9.722 1.00 0.64 C ATOM 673 CG GLU A 70 -9.600 7.940 -10.905 1.00 2.01 C ATOM 674 CD GLU A 70 -9.481 8.779 -12.181 1.00 2.53 C ATOM 675 OE1 GLU A 70 -8.340 9.064 -12.616 1.00 3.89 O ATOM 676 OE2 GLU A 70 -10.532 9.094 -12.795 1.00 2.87 O ATOM 0 H GLU A 70 -8.244 8.091 -8.521 1.00 0.34 H new ATOM 0 HA GLU A 70 -10.922 8.384 -7.702 1.00 0.38 H new ATOM 0 HB2 GLU A 70 -11.164 9.113 -9.996 1.00 0.64 H new ATOM 0 HB3 GLU A 70 -9.547 9.590 -9.519 1.00 0.64 H new ATOM 0 HG2 GLU A 70 -8.615 7.561 -10.633 1.00 2.01 H new ATOM 0 HG3 GLU A 70 -10.231 7.074 -11.104 1.00 2.01 H new ATOM 683 N GLU A 71 -10.420 5.409 -8.542 1.00 0.40 N ATOM 684 CA GLU A 71 -11.007 4.063 -8.656 1.00 0.50 C ATOM 685 C GLU A 71 -11.685 3.560 -7.371 1.00 0.50 C ATOM 686 O GLU A 71 -12.444 2.588 -7.410 1.00 0.67 O ATOM 687 CB GLU A 71 -9.942 3.075 -9.153 1.00 0.59 C ATOM 688 CG GLU A 71 -9.005 2.583 -8.042 1.00 0.42 C ATOM 689 CD GLU A 71 -7.655 2.164 -8.647 1.00 0.47 C ATOM 690 OE1 GLU A 71 -7.533 1.011 -9.140 1.00 1.57 O ATOM 691 OE2 GLU A 71 -6.728 3.007 -8.693 1.00 1.77 O ATOM 0 H GLU A 71 -9.426 5.382 -8.314 1.00 0.40 H new ATOM 0 HA GLU A 71 -11.813 4.133 -9.386 1.00 0.50 H new ATOM 0 HB2 GLU A 71 -10.437 2.217 -9.608 1.00 0.59 H new ATOM 0 HB3 GLU A 71 -9.350 3.552 -9.934 1.00 0.59 H new ATOM 0 HG2 GLU A 71 -8.854 3.372 -7.305 1.00 0.42 H new ATOM 0 HG3 GLU A 71 -9.457 1.740 -7.519 1.00 0.42 H new ATOM 698 N PHE A 72 -11.430 4.214 -6.232 1.00 0.39 N ATOM 699 CA PHE A 72 -11.919 3.804 -4.911 1.00 0.44 C ATOM 700 C PHE A 72 -13.333 4.352 -4.550 1.00 0.56 C ATOM 701 O PHE A 72 -13.763 4.273 -3.396 1.00 0.63 O ATOM 702 CB PHE A 72 -10.825 4.203 -3.901 1.00 0.38 C ATOM 703 CG PHE A 72 -9.546 3.386 -3.817 1.00 0.32 C ATOM 704 CD1 PHE A 72 -9.573 1.978 -3.772 1.00 2.03 C ATOM 705 CD2 PHE A 72 -8.322 4.056 -3.621 1.00 1.86 C ATOM 706 CE1 PHE A 72 -8.388 1.259 -3.531 1.00 1.97 C ATOM 707 CE2 PHE A 72 -7.139 3.338 -3.374 1.00 1.91 C ATOM 708 CZ PHE A 72 -7.174 1.937 -3.331 1.00 0.20 C ATOM 0 H PHE A 72 -10.865 5.063 -6.203 1.00 0.39 H new ATOM 0 HA PHE A 72 -12.084 2.727 -4.894 1.00 0.44 H new ATOM 0 HB2 PHE A 72 -10.541 5.233 -4.118 1.00 0.38 H new ATOM 0 HB3 PHE A 72 -11.279 4.200 -2.910 1.00 0.38 H new ATOM 0 HD1 PHE A 72 -10.503 1.451 -3.923 1.00 2.03 H new ATOM 0 HD2 PHE A 72 -8.292 5.135 -3.661 1.00 1.86 H new ATOM 0 HE1 PHE A 72 -8.412 0.180 -3.500 1.00 1.97 H new ATOM 0 HE2 PHE A 72 -6.208 3.863 -3.218 1.00 1.91 H new ATOM 0 HZ PHE A 72 -6.268 1.379 -3.144 1.00 0.20 H new ATOM 718 N LYS A 73 -14.086 4.920 -5.509 1.00 0.63 N ATOM 719 CA LYS A 73 -15.310 5.731 -5.270 1.00 0.76 C ATOM 720 C LYS A 73 -16.595 4.974 -4.920 1.00 0.89 C ATOM 721 O LYS A 73 -17.520 5.600 -4.413 1.00 1.44 O ATOM 722 CB LYS A 73 -15.523 6.798 -6.364 1.00 0.86 C ATOM 723 CG LYS A 73 -15.498 6.290 -7.801 1.00 0.97 C ATOM 724 CD LYS A 73 -16.846 5.728 -8.256 1.00 1.24 C ATOM 725 CE LYS A 73 -16.627 5.175 -9.658 1.00 1.33 C ATOM 726 NZ LYS A 73 -17.880 4.679 -10.258 1.00 2.54 N ATOM 0 H LYS A 73 -13.861 4.830 -6.500 1.00 0.63 H new ATOM 0 HA LYS A 73 -15.085 6.239 -4.333 1.00 0.76 H new ATOM 0 HB2 LYS A 73 -16.482 7.285 -6.188 1.00 0.86 H new ATOM 0 HB3 LYS A 73 -14.753 7.561 -6.255 1.00 0.86 H new ATOM 0 HG2 LYS A 73 -15.207 7.105 -8.464 1.00 0.97 H new ATOM 0 HG3 LYS A 73 -14.737 5.515 -7.894 1.00 0.97 H new ATOM 0 HD2 LYS A 73 -17.190 4.946 -7.579 1.00 1.24 H new ATOM 0 HD3 LYS A 73 -17.610 6.505 -8.260 1.00 1.24 H new ATOM 0 HE2 LYS A 73 -16.204 5.954 -10.293 1.00 1.33 H new ATOM 0 HE3 LYS A 73 -15.898 4.365 -9.619 1.00 1.33 H new ATOM 0 HZ1 LYS A 73 -17.687 4.311 -11.211 1.00 2.54 H new ATOM 0 HZ2 LYS A 73 -18.271 3.918 -9.666 1.00 2.54 H new ATOM 0 HZ3 LYS A 73 -18.567 5.457 -10.320 1.00 2.54 H new ATOM 740 N GLU A 74 -16.650 3.662 -5.128 1.00 0.56 N ATOM 741 CA GLU A 74 -17.722 2.767 -4.653 1.00 0.66 C ATOM 742 C GLU A 74 -17.169 1.695 -3.681 1.00 0.68 C ATOM 743 O GLU A 74 -17.723 0.603 -3.521 1.00 1.13 O ATOM 744 CB GLU A 74 -18.526 2.240 -5.864 1.00 0.96 C ATOM 745 CG GLU A 74 -19.813 1.489 -5.475 1.00 2.67 C ATOM 746 CD GLU A 74 -20.924 1.644 -6.521 1.00 3.64 C ATOM 747 OE1 GLU A 74 -21.614 2.692 -6.513 1.00 4.88 O ATOM 748 OE2 GLU A 74 -21.165 0.709 -7.331 1.00 3.84 O ATOM 0 H GLU A 74 -15.927 3.166 -5.650 1.00 0.56 H new ATOM 0 HA GLU A 74 -18.442 3.311 -4.042 1.00 0.66 H new ATOM 0 HB2 GLU A 74 -18.787 3.080 -6.508 1.00 0.96 H new ATOM 0 HB3 GLU A 74 -17.891 1.575 -6.449 1.00 0.96 H new ATOM 0 HG2 GLU A 74 -19.587 0.431 -5.345 1.00 2.67 H new ATOM 0 HG3 GLU A 74 -20.169 1.860 -4.514 1.00 2.67 H new ATOM 755 N LYS A 75 -16.045 2.001 -3.014 1.00 0.58 N ATOM 756 CA LYS A 75 -15.383 1.146 -2.015 1.00 0.58 C ATOM 757 C LYS A 75 -15.454 1.746 -0.620 1.00 0.76 C ATOM 758 O LYS A 75 -15.060 2.901 -0.432 1.00 0.94 O ATOM 759 CB LYS A 75 -13.914 0.888 -2.394 1.00 0.48 C ATOM 760 CG LYS A 75 -13.711 0.262 -3.773 1.00 0.40 C ATOM 761 CD LYS A 75 -14.262 -1.165 -3.902 1.00 0.47 C ATOM 762 CE LYS A 75 -14.568 -1.391 -5.378 1.00 0.73 C ATOM 763 NZ LYS A 75 -15.166 -2.716 -5.638 1.00 1.38 N ATOM 0 H LYS A 75 -15.554 2.883 -3.161 1.00 0.58 H new ATOM 0 HA LYS A 75 -15.921 0.198 -2.006 1.00 0.58 H new ATOM 0 HB2 LYS A 75 -13.372 1.833 -2.355 1.00 0.48 H new ATOM 0 HB3 LYS A 75 -13.469 0.234 -1.644 1.00 0.48 H new ATOM 0 HG2 LYS A 75 -14.190 0.894 -4.521 1.00 0.40 H new ATOM 0 HG3 LYS A 75 -12.645 0.250 -4.001 1.00 0.40 H new ATOM 0 HD2 LYS A 75 -13.535 -1.893 -3.543 1.00 0.47 H new ATOM 0 HD3 LYS A 75 -15.161 -1.288 -3.298 1.00 0.47 H new ATOM 0 HE2 LYS A 75 -15.249 -0.615 -5.727 1.00 0.73 H new ATOM 0 HE3 LYS A 75 -13.649 -1.292 -5.955 1.00 0.73 H new ATOM 0 HZ1 LYS A 75 -15.354 -2.818 -6.656 1.00 1.38 H new ATOM 0 HZ2 LYS A 75 -14.508 -3.460 -5.331 1.00 1.38 H new ATOM 0 HZ3 LYS A 75 -16.058 -2.804 -5.110 1.00 1.38 H new ATOM 777 N ARG A 76 -15.859 0.928 0.355 1.00 0.77 N ATOM 778 CA ARG A 76 -15.672 1.177 1.772 1.00 0.87 C ATOM 779 C ARG A 76 -14.196 1.161 2.140 1.00 0.72 C ATOM 780 O ARG A 76 -13.417 0.499 1.462 1.00 0.46 O ATOM 781 CB ARG A 76 -16.344 0.072 2.577 1.00 0.95 C ATOM 782 CG ARG A 76 -17.822 -0.196 2.273 1.00 1.28 C ATOM 783 CD ARG A 76 -18.506 -0.817 3.496 1.00 1.43 C ATOM 784 NE ARG A 76 -19.970 -0.681 3.425 1.00 2.10 N ATOM 785 CZ ARG A 76 -20.824 -0.834 4.421 1.00 2.94 C ATOM 786 NH1 ARG A 76 -20.470 -1.274 5.595 1.00 3.53 N ATOM 787 NH2 ARG A 76 -22.078 -0.535 4.251 1.00 3.77 N ATOM 0 H ARG A 76 -16.340 0.049 0.166 1.00 0.77 H new ATOM 0 HA ARG A 76 -16.103 2.153 1.994 1.00 0.87 H new ATOM 0 HB2 ARG A 76 -15.790 -0.853 2.415 1.00 0.95 H new ATOM 0 HB3 ARG A 76 -16.253 0.318 3.635 1.00 0.95 H new ATOM 0 HG2 ARG A 76 -18.320 0.735 2.001 1.00 1.28 H new ATOM 0 HG3 ARG A 76 -17.910 -0.866 1.418 1.00 1.28 H new ATOM 0 HD2 ARG A 76 -18.241 -1.872 3.565 1.00 1.43 H new ATOM 0 HD3 ARG A 76 -18.139 -0.336 4.402 1.00 1.43 H new ATOM 0 HE ARG A 76 -20.365 -0.445 2.515 1.00 2.10 H new ATOM 0 HH11 ARG A 76 -19.496 -1.517 5.776 1.00 3.53 H new ATOM 0 HH12 ARG A 76 -21.167 -1.375 6.333 1.00 3.53 H new ATOM 0 HH21 ARG A 76 -22.401 -0.183 3.350 1.00 3.77 H new ATOM 0 HH22 ARG A 76 -22.739 -0.653 5.019 1.00 3.77 H new ATOM 801 N THR A 77 -13.850 1.728 3.286 1.00 0.91 N ATOM 802 CA THR A 77 -12.538 1.624 3.952 1.00 0.79 C ATOM 803 C THR A 77 -11.895 0.235 3.840 1.00 0.63 C ATOM 804 O THR A 77 -10.809 0.083 3.285 1.00 0.52 O ATOM 805 CB THR A 77 -12.748 1.981 5.428 1.00 0.82 C ATOM 806 OG1 THR A 77 -13.351 3.255 5.531 1.00 0.92 O ATOM 807 CG2 THR A 77 -11.466 1.997 6.255 1.00 0.78 C ATOM 0 H THR A 77 -14.504 2.306 3.813 1.00 0.91 H new ATOM 0 HA THR A 77 -11.849 2.307 3.455 1.00 0.79 H new ATOM 0 HB THR A 77 -13.386 1.194 5.831 1.00 0.82 H new ATOM 0 HG1 THR A 77 -13.485 3.478 6.476 1.00 0.92 H new ATOM 0 HG21 THR A 77 -11.702 2.258 7.287 1.00 0.78 H new ATOM 0 HG22 THR A 77 -11.003 1.011 6.227 1.00 0.78 H new ATOM 0 HG23 THR A 77 -10.776 2.734 5.843 1.00 0.78 H new ATOM 815 N VAL A 78 -12.614 -0.799 4.273 1.00 0.64 N ATOM 816 CA VAL A 78 -12.191 -2.210 4.220 1.00 0.54 C ATOM 817 C VAL A 78 -12.004 -2.742 2.793 1.00 0.39 C ATOM 818 O VAL A 78 -11.028 -3.436 2.509 1.00 0.33 O ATOM 819 CB VAL A 78 -13.192 -3.059 5.023 1.00 0.72 C ATOM 820 CG1 VAL A 78 -14.632 -2.915 4.518 1.00 0.86 C ATOM 821 CG2 VAL A 78 -12.813 -4.540 5.075 1.00 0.76 C ATOM 0 H VAL A 78 -13.539 -0.681 4.686 1.00 0.64 H new ATOM 0 HA VAL A 78 -11.201 -2.281 4.672 1.00 0.54 H new ATOM 0 HB VAL A 78 -13.141 -2.659 6.036 1.00 0.72 H new ATOM 0 HG11 VAL A 78 -15.293 -3.536 5.122 1.00 0.86 H new ATOM 0 HG12 VAL A 78 -14.942 -1.873 4.595 1.00 0.86 H new ATOM 0 HG13 VAL A 78 -14.686 -3.233 3.477 1.00 0.86 H new ATOM 0 HG21 VAL A 78 -13.557 -5.086 5.655 1.00 0.76 H new ATOM 0 HG22 VAL A 78 -12.776 -4.942 4.062 1.00 0.76 H new ATOM 0 HG23 VAL A 78 -11.835 -4.649 5.545 1.00 0.76 H new ATOM 831 N GLN A 79 -12.895 -2.373 1.867 1.00 0.37 N ATOM 832 CA GLN A 79 -12.788 -2.789 0.462 1.00 0.29 C ATOM 833 C GLN A 79 -11.636 -2.067 -0.255 1.00 0.27 C ATOM 834 O GLN A 79 -10.980 -2.669 -1.098 1.00 0.46 O ATOM 835 CB GLN A 79 -14.122 -2.620 -0.292 1.00 0.38 C ATOM 836 CG GLN A 79 -15.298 -3.397 0.319 1.00 0.64 C ATOM 837 CD GLN A 79 -16.081 -4.215 -0.710 1.00 0.75 C ATOM 838 OE1 GLN A 79 -15.740 -5.355 -1.006 1.00 1.01 O ATOM 839 NE2 GLN A 79 -17.122 -3.678 -1.304 1.00 0.83 N ATOM 0 H GLN A 79 -13.703 -1.784 2.066 1.00 0.37 H new ATOM 0 HA GLN A 79 -12.555 -3.854 0.461 1.00 0.29 H new ATOM 0 HB2 GLN A 79 -14.378 -1.561 -0.321 1.00 0.38 H new ATOM 0 HB3 GLN A 79 -13.986 -2.943 -1.324 1.00 0.38 H new ATOM 0 HG2 GLN A 79 -14.920 -4.065 1.093 1.00 0.64 H new ATOM 0 HG3 GLN A 79 -15.975 -2.695 0.806 1.00 0.64 H new ATOM 0 HE21 GLN A 79 -17.413 -2.730 -1.064 1.00 0.83 H new ATOM 0 HE22 GLN A 79 -17.639 -4.209 -2.005 1.00 0.83 H new ATOM 848 N GLN A 80 -11.330 -0.817 0.117 1.00 0.23 N ATOM 849 CA GLN A 80 -10.128 -0.110 -0.331 1.00 0.27 C ATOM 850 C GLN A 80 -8.876 -0.830 0.186 1.00 0.24 C ATOM 851 O GLN A 80 -8.039 -1.214 -0.628 1.00 0.29 O ATOM 852 CB GLN A 80 -10.130 1.358 0.137 1.00 0.34 C ATOM 853 CG GLN A 80 -11.282 2.213 -0.409 1.00 0.35 C ATOM 854 CD GLN A 80 -11.365 3.595 0.238 1.00 0.36 C ATOM 855 OE1 GLN A 80 -10.448 4.082 0.887 1.00 0.50 O ATOM 856 NE2 GLN A 80 -12.469 4.287 0.095 1.00 0.64 N ATOM 0 H GLN A 80 -11.917 -0.265 0.743 1.00 0.23 H new ATOM 0 HA GLN A 80 -10.121 -0.111 -1.421 1.00 0.27 H new ATOM 0 HB2 GLN A 80 -10.169 1.376 1.226 1.00 0.34 H new ATOM 0 HB3 GLN A 80 -9.186 1.818 -0.156 1.00 0.34 H new ATOM 0 HG2 GLN A 80 -11.160 2.330 -1.486 1.00 0.35 H new ATOM 0 HG3 GLN A 80 -12.223 1.687 -0.250 1.00 0.35 H new ATOM 0 HE21 GLN A 80 -13.246 3.902 -0.441 1.00 0.64 H new ATOM 0 HE22 GLN A 80 -12.551 5.211 0.520 1.00 0.64 H new ATOM 865 N HIS A 81 -8.767 -1.086 1.502 1.00 0.22 N ATOM 866 CA HIS A 81 -7.625 -1.788 2.107 1.00 0.23 C ATOM 867 C HIS A 81 -7.302 -3.097 1.374 1.00 0.21 C ATOM 868 O HIS A 81 -6.160 -3.297 0.960 1.00 0.23 O ATOM 869 CB HIS A 81 -7.900 -2.136 3.580 1.00 0.28 C ATOM 870 CG HIS A 81 -8.004 -1.006 4.569 1.00 0.39 C ATOM 871 ND1 HIS A 81 -8.622 -1.114 5.792 1.00 0.62 N ATOM 872 CD2 HIS A 81 -7.389 0.218 4.533 1.00 0.45 C ATOM 873 CE1 HIS A 81 -8.409 0.017 6.478 1.00 0.75 C ATOM 874 NE2 HIS A 81 -7.639 0.854 5.759 1.00 0.66 N ATOM 0 H HIS A 81 -9.477 -0.808 2.180 1.00 0.22 H new ATOM 0 HA HIS A 81 -6.779 -1.105 2.029 1.00 0.23 H new ATOM 0 HB2 HIS A 81 -8.831 -2.701 3.621 1.00 0.28 H new ATOM 0 HB3 HIS A 81 -7.107 -2.803 3.918 1.00 0.28 H new ATOM 0 HD2 HIS A 81 -6.816 0.620 3.711 1.00 0.45 H new ATOM 0 HE1 HIS A 81 -8.798 0.226 7.463 1.00 0.75 H new ATOM 0 HE2 HIS A 81 -7.302 1.772 6.049 1.00 0.66 H new ATOM 882 N GLN A 82 -8.296 -3.968 1.183 1.00 0.21 N ATOM 883 CA GLN A 82 -8.196 -5.249 0.480 1.00 0.23 C ATOM 884 C GLN A 82 -7.456 -5.144 -0.867 1.00 0.22 C ATOM 885 O GLN A 82 -6.555 -5.940 -1.123 1.00 0.25 O ATOM 886 CB GLN A 82 -9.621 -5.805 0.352 1.00 0.30 C ATOM 887 CG GLN A 82 -9.835 -6.895 -0.703 1.00 0.40 C ATOM 888 CD GLN A 82 -9.016 -8.176 -0.572 1.00 0.75 C ATOM 889 OE1 GLN A 82 -8.262 -8.425 0.365 1.00 1.23 O ATOM 890 NE2 GLN A 82 -9.169 -9.049 -1.537 1.00 1.01 N ATOM 0 H GLN A 82 -9.238 -3.790 1.531 1.00 0.21 H new ATOM 0 HA GLN A 82 -7.579 -5.943 1.051 1.00 0.23 H new ATOM 0 HB2 GLN A 82 -9.920 -6.204 1.321 1.00 0.30 H new ATOM 0 HB3 GLN A 82 -10.292 -4.976 0.128 1.00 0.30 H new ATOM 0 HG2 GLN A 82 -10.890 -7.169 -0.694 1.00 0.40 H new ATOM 0 HG3 GLN A 82 -9.626 -6.461 -1.681 1.00 0.40 H new ATOM 0 HE21 GLN A 82 -9.795 -8.844 -2.316 1.00 1.01 H new ATOM 0 HE22 GLN A 82 -8.662 -9.934 -1.509 1.00 1.01 H new ATOM 899 N MET A 83 -7.741 -4.130 -1.689 1.00 0.20 N ATOM 900 CA MET A 83 -7.072 -3.913 -2.982 1.00 0.20 C ATOM 901 C MET A 83 -5.565 -3.657 -2.829 1.00 0.21 C ATOM 902 O MET A 83 -4.742 -4.203 -3.566 1.00 0.26 O ATOM 903 CB MET A 83 -7.730 -2.719 -3.692 1.00 0.21 C ATOM 904 CG MET A 83 -9.218 -2.983 -3.932 1.00 0.24 C ATOM 905 SD MET A 83 -10.235 -1.625 -4.587 1.00 0.92 S ATOM 906 CE MET A 83 -9.435 -1.305 -6.177 1.00 0.52 C ATOM 0 H MET A 83 -8.449 -3.428 -1.476 1.00 0.20 H new ATOM 0 HA MET A 83 -7.184 -4.823 -3.572 1.00 0.20 H new ATOM 0 HB2 MET A 83 -7.608 -1.819 -3.089 1.00 0.21 H new ATOM 0 HB3 MET A 83 -7.230 -2.535 -4.643 1.00 0.21 H new ATOM 0 HG2 MET A 83 -9.300 -3.823 -4.621 1.00 0.24 H new ATOM 0 HG3 MET A 83 -9.657 -3.302 -2.986 1.00 0.24 H new ATOM 0 HE1 MET A 83 -9.954 -0.495 -6.689 1.00 0.52 H new ATOM 0 HE2 MET A 83 -8.395 -1.022 -6.011 1.00 0.52 H new ATOM 0 HE3 MET A 83 -9.473 -2.205 -6.791 1.00 0.52 H new ATOM 916 N VAL A 84 -5.206 -2.828 -1.847 1.00 0.18 N ATOM 917 CA VAL A 84 -3.810 -2.458 -1.492 1.00 0.19 C ATOM 918 C VAL A 84 -3.056 -3.617 -0.824 1.00 0.20 C ATOM 919 O VAL A 84 -1.842 -3.730 -0.957 1.00 0.23 O ATOM 920 CB VAL A 84 -3.775 -1.226 -0.552 1.00 0.20 C ATOM 921 CG1 VAL A 84 -2.419 -0.510 -0.540 1.00 0.19 C ATOM 922 CG2 VAL A 84 -4.812 -0.165 -0.897 1.00 0.23 C ATOM 0 H VAL A 84 -5.895 -2.373 -1.248 1.00 0.18 H new ATOM 0 HA VAL A 84 -3.313 -2.214 -2.431 1.00 0.19 H new ATOM 0 HB VAL A 84 -3.989 -1.662 0.424 1.00 0.20 H new ATOM 0 HG11 VAL A 84 -2.464 0.342 0.138 1.00 0.19 H new ATOM 0 HG12 VAL A 84 -1.646 -1.201 -0.204 1.00 0.19 H new ATOM 0 HG13 VAL A 84 -2.182 -0.162 -1.545 1.00 0.19 H new ATOM 0 HG21 VAL A 84 -4.728 0.667 -0.197 1.00 0.23 H new ATOM 0 HG22 VAL A 84 -4.640 0.195 -1.911 1.00 0.23 H new ATOM 0 HG23 VAL A 84 -5.811 -0.597 -0.830 1.00 0.23 H new ATOM 932 N ASN A 85 -3.782 -4.512 -0.154 1.00 0.23 N ATOM 933 CA ASN A 85 -3.284 -5.717 0.507 1.00 0.22 C ATOM 934 C ASN A 85 -2.938 -6.774 -0.553 1.00 0.23 C ATOM 935 O ASN A 85 -1.828 -7.299 -0.600 1.00 0.26 O ATOM 936 CB ASN A 85 -4.384 -6.223 1.468 1.00 0.23 C ATOM 937 CG ASN A 85 -4.308 -5.671 2.874 1.00 0.29 C ATOM 938 OD1 ASN A 85 -3.812 -6.306 3.787 1.00 0.47 O ATOM 939 ND2 ASN A 85 -4.836 -4.500 3.095 1.00 0.28 N ATOM 0 H ASN A 85 -4.792 -4.409 -0.053 1.00 0.23 H new ATOM 0 HA ASN A 85 -2.379 -5.508 1.077 1.00 0.22 H new ATOM 0 HB2 ASN A 85 -5.357 -5.971 1.047 1.00 0.23 H new ATOM 0 HB3 ASN A 85 -4.330 -7.311 1.517 1.00 0.23 H new ATOM 0 HD21 ASN A 85 -4.835 -4.110 4.037 1.00 0.28 H new ATOM 0 HD22 ASN A 85 -5.250 -3.974 2.325 1.00 0.28 H new ATOM 946 N GLN A 86 -3.874 -7.039 -1.464 1.00 0.24 N ATOM 947 CA GLN A 86 -3.737 -7.984 -2.563 1.00 0.28 C ATOM 948 C GLN A 86 -2.680 -7.577 -3.595 1.00 0.31 C ATOM 949 O GLN A 86 -2.223 -8.432 -4.353 1.00 0.50 O ATOM 950 CB GLN A 86 -5.097 -8.040 -3.279 1.00 0.36 C ATOM 951 CG GLN A 86 -5.983 -9.231 -2.895 1.00 1.10 C ATOM 952 CD GLN A 86 -5.314 -10.591 -3.096 1.00 1.26 C ATOM 953 OE1 GLN A 86 -4.782 -10.923 -4.151 1.00 2.04 O ATOM 954 NE2 GLN A 86 -5.281 -11.412 -2.072 1.00 2.54 N ATOM 0 H GLN A 86 -4.785 -6.580 -1.453 1.00 0.24 H new ATOM 0 HA GLN A 86 -3.423 -8.940 -2.145 1.00 0.28 H new ATOM 0 HB2 GLN A 86 -5.640 -7.119 -3.067 1.00 0.36 H new ATOM 0 HB3 GLN A 86 -4.923 -8.067 -4.355 1.00 0.36 H new ATOM 0 HG2 GLN A 86 -6.275 -9.132 -1.850 1.00 1.10 H new ATOM 0 HG3 GLN A 86 -6.898 -9.196 -3.486 1.00 1.10 H new ATOM 0 HE21 GLN A 86 -5.720 -11.146 -1.191 1.00 2.54 H new ATOM 0 HE22 GLN A 86 -4.816 -12.316 -2.158 1.00 2.54 H new ATOM 963 N ALA A 87 -2.269 -6.310 -3.644 1.00 0.25 N ATOM 964 CA ALA A 87 -1.256 -5.826 -4.572 1.00 0.30 C ATOM 965 C ALA A 87 0.059 -6.595 -4.402 1.00 0.50 C ATOM 966 O ALA A 87 0.635 -7.060 -5.381 1.00 0.78 O ATOM 967 CB ALA A 87 -1.066 -4.321 -4.337 1.00 0.31 C ATOM 0 H ALA A 87 -2.638 -5.584 -3.030 1.00 0.25 H new ATOM 0 HA ALA A 87 -1.582 -5.993 -5.599 1.00 0.30 H new ATOM 0 HB1 ALA A 87 -0.310 -3.938 -5.023 1.00 0.31 H new ATOM 0 HB2 ALA A 87 -2.009 -3.804 -4.511 1.00 0.31 H new ATOM 0 HB3 ALA A 87 -0.743 -4.151 -3.310 1.00 0.31 H new ATOM 973 N LEU A 88 0.475 -6.801 -3.151 1.00 0.45 N ATOM 974 CA LEU A 88 1.773 -7.411 -2.803 1.00 0.57 C ATOM 975 C LEU A 88 1.699 -8.663 -1.923 1.00 0.52 C ATOM 976 O LEU A 88 2.731 -9.208 -1.549 1.00 0.53 O ATOM 977 CB LEU A 88 2.737 -6.340 -2.286 1.00 0.67 C ATOM 978 CG LEU A 88 2.523 -5.675 -0.908 1.00 0.61 C ATOM 979 CD1 LEU A 88 1.101 -5.204 -0.614 1.00 0.60 C ATOM 980 CD2 LEU A 88 3.002 -6.547 0.242 1.00 0.48 C ATOM 0 H LEU A 88 -0.083 -6.548 -2.336 1.00 0.45 H new ATOM 0 HA LEU A 88 2.181 -7.816 -3.729 1.00 0.57 H new ATOM 0 HB2 LEU A 88 3.732 -6.785 -2.275 1.00 0.67 H new ATOM 0 HB3 LEU A 88 2.753 -5.541 -3.027 1.00 0.67 H new ATOM 0 HG LEU A 88 3.139 -4.779 -0.981 1.00 0.61 H new ATOM 0 HD11 LEU A 88 1.065 -4.754 0.378 1.00 0.60 H new ATOM 0 HD12 LEU A 88 0.801 -4.467 -1.359 1.00 0.60 H new ATOM 0 HD13 LEU A 88 0.421 -6.055 -0.651 1.00 0.60 H new ATOM 0 HD21 LEU A 88 2.828 -6.032 1.186 1.00 0.48 H new ATOM 0 HD22 LEU A 88 2.454 -7.489 0.237 1.00 0.48 H new ATOM 0 HD23 LEU A 88 4.068 -6.746 0.128 1.00 0.48 H new ATOM 992 N LYS A 89 0.494 -9.162 -1.643 1.00 0.50 N ATOM 993 CA LYS A 89 0.246 -10.350 -0.826 1.00 0.46 C ATOM 994 C LYS A 89 1.052 -11.564 -1.274 1.00 0.55 C ATOM 995 O LYS A 89 1.601 -12.287 -0.446 1.00 0.53 O ATOM 996 CB LYS A 89 -1.262 -10.623 -0.840 1.00 0.43 C ATOM 997 CG LYS A 89 -1.580 -11.884 -0.036 1.00 0.50 C ATOM 998 CD LYS A 89 -2.914 -11.837 0.722 1.00 0.82 C ATOM 999 CE LYS A 89 -2.946 -10.733 1.789 1.00 2.58 C ATOM 1000 NZ LYS A 89 -4.265 -10.660 2.454 1.00 3.17 N ATOM 0 H LYS A 89 -0.365 -8.735 -1.991 1.00 0.50 H new ATOM 0 HA LYS A 89 0.584 -10.158 0.192 1.00 0.46 H new ATOM 0 HB2 LYS A 89 -1.797 -9.771 -0.420 1.00 0.43 H new ATOM 0 HB3 LYS A 89 -1.608 -10.741 -1.867 1.00 0.43 H new ATOM 0 HG2 LYS A 89 -1.592 -12.738 -0.713 1.00 0.50 H new ATOM 0 HG3 LYS A 89 -0.776 -12.056 0.680 1.00 0.50 H new ATOM 0 HD2 LYS A 89 -3.726 -11.676 0.013 1.00 0.82 H new ATOM 0 HD3 LYS A 89 -3.093 -12.802 1.197 1.00 0.82 H new ATOM 0 HE2 LYS A 89 -2.172 -10.922 2.533 1.00 2.58 H new ATOM 0 HE3 LYS A 89 -2.716 -9.773 1.327 1.00 2.58 H new ATOM 0 HZ1 LYS A 89 -4.252 -9.904 3.169 1.00 3.17 H new ATOM 0 HZ2 LYS A 89 -4.999 -10.455 1.747 1.00 3.17 H new ATOM 0 HZ3 LYS A 89 -4.472 -11.569 2.915 1.00 3.17 H new ATOM 1014 N GLU A 90 1.189 -11.781 -2.577 1.00 0.69 N ATOM 1015 CA GLU A 90 1.839 -12.970 -3.104 1.00 0.85 C ATOM 1016 C GLU A 90 3.390 -12.870 -3.116 1.00 0.89 C ATOM 1017 O GLU A 90 4.095 -13.686 -3.714 1.00 1.03 O ATOM 1018 CB GLU A 90 1.231 -13.250 -4.480 1.00 1.05 C ATOM 1019 CG GLU A 90 0.015 -14.181 -4.389 1.00 1.34 C ATOM 1020 CD GLU A 90 -0.680 -14.394 -5.740 1.00 1.54 C ATOM 1021 OE1 GLU A 90 -0.031 -14.263 -6.813 1.00 1.83 O ATOM 1022 OE2 GLU A 90 -1.903 -14.662 -5.766 1.00 2.40 O ATOM 0 H GLU A 90 0.853 -11.138 -3.294 1.00 0.69 H new ATOM 0 HA GLU A 90 1.653 -13.817 -2.444 1.00 0.85 H new ATOM 0 HB2 GLU A 90 0.934 -12.309 -4.944 1.00 1.05 H new ATOM 0 HB3 GLU A 90 1.985 -13.700 -5.126 1.00 1.05 H new ATOM 0 HG2 GLU A 90 0.332 -15.146 -3.994 1.00 1.34 H new ATOM 0 HG3 GLU A 90 -0.701 -13.766 -3.680 1.00 1.34 H new ATOM 1029 N GLU A 91 3.908 -11.833 -2.461 1.00 0.94 N ATOM 1030 CA GLU A 91 5.301 -11.417 -2.337 1.00 0.89 C ATOM 1031 C GLU A 91 5.638 -11.259 -0.837 1.00 0.74 C ATOM 1032 O GLU A 91 6.484 -11.995 -0.319 1.00 0.91 O ATOM 1033 CB GLU A 91 5.434 -10.162 -3.224 1.00 1.06 C ATOM 1034 CG GLU A 91 6.685 -9.300 -3.142 1.00 1.13 C ATOM 1035 CD GLU A 91 7.906 -9.986 -3.774 1.00 1.98 C ATOM 1036 OE1 GLU A 91 8.746 -10.552 -3.032 1.00 3.12 O ATOM 1037 OE2 GLU A 91 8.033 -10.001 -5.019 1.00 2.49 O ATOM 0 H GLU A 91 3.296 -11.197 -1.950 1.00 0.94 H new ATOM 0 HA GLU A 91 6.041 -12.135 -2.690 1.00 0.89 H new ATOM 0 HB2 GLU A 91 5.331 -10.485 -4.260 1.00 1.06 H new ATOM 0 HB3 GLU A 91 4.582 -9.518 -3.004 1.00 1.06 H new ATOM 0 HG2 GLU A 91 6.503 -8.350 -3.645 1.00 1.13 H new ATOM 0 HG3 GLU A 91 6.899 -9.072 -2.098 1.00 1.13 H new ATOM 1044 N ILE A 92 4.883 -10.426 -0.104 1.00 0.61 N ATOM 1045 CA ILE A 92 4.832 -10.342 1.360 1.00 0.68 C ATOM 1046 C ILE A 92 3.357 -10.421 1.800 1.00 0.68 C ATOM 1047 O ILE A 92 2.572 -9.567 1.406 1.00 0.84 O ATOM 1048 CB ILE A 92 5.431 -8.999 1.857 1.00 0.74 C ATOM 1049 CG1 ILE A 92 6.470 -8.296 0.953 1.00 1.12 C ATOM 1050 CG2 ILE A 92 5.950 -9.181 3.288 1.00 0.71 C ATOM 1051 CD1 ILE A 92 7.867 -8.917 0.887 1.00 1.54 C ATOM 0 H ILE A 92 4.255 -9.754 -0.546 1.00 0.61 H new ATOM 0 HA ILE A 92 5.413 -11.161 1.784 1.00 0.68 H new ATOM 0 HB ILE A 92 4.600 -8.295 1.819 1.00 0.74 H new ATOM 0 HG12 ILE A 92 6.068 -8.259 -0.059 1.00 1.12 H new ATOM 0 HG13 ILE A 92 6.573 -7.266 1.293 1.00 1.12 H new ATOM 0 HG21 ILE A 92 6.372 -8.241 3.644 1.00 0.71 H new ATOM 0 HG22 ILE A 92 5.127 -9.479 3.938 1.00 0.71 H new ATOM 0 HG23 ILE A 92 6.720 -9.953 3.300 1.00 0.71 H new ATOM 0 HD11 ILE A 92 8.496 -8.328 0.220 1.00 1.54 H new ATOM 0 HD12 ILE A 92 8.307 -8.929 1.884 1.00 1.54 H new ATOM 0 HD13 ILE A 92 7.794 -9.937 0.510 1.00 1.54 H new ATOM 1063 N LYS A 93 2.933 -11.390 2.620 1.00 0.67 N ATOM 1064 CA LYS A 93 1.541 -11.530 3.059 1.00 0.65 C ATOM 1065 C LYS A 93 1.278 -11.111 4.518 1.00 0.62 C ATOM 1066 O LYS A 93 0.170 -11.267 5.034 1.00 0.68 O ATOM 1067 CB LYS A 93 1.117 -12.971 2.804 1.00 0.88 C ATOM 1068 CG LYS A 93 1.945 -14.035 3.521 1.00 1.32 C ATOM 1069 CD LYS A 93 1.358 -15.437 3.318 1.00 1.45 C ATOM 1070 CE LYS A 93 1.584 -15.988 1.908 1.00 1.99 C ATOM 1071 NZ LYS A 93 1.216 -17.420 1.840 1.00 2.63 N ATOM 0 H LYS A 93 3.553 -12.105 3.000 1.00 0.67 H new ATOM 0 HA LYS A 93 0.937 -10.832 2.479 1.00 0.65 H new ATOM 0 HB2 LYS A 93 0.075 -13.083 3.103 1.00 0.88 H new ATOM 0 HB3 LYS A 93 1.163 -13.161 1.732 1.00 0.88 H new ATOM 0 HG2 LYS A 93 2.969 -14.011 3.150 1.00 1.32 H new ATOM 0 HG3 LYS A 93 1.987 -13.808 4.586 1.00 1.32 H new ATOM 0 HD2 LYS A 93 1.803 -16.118 4.043 1.00 1.45 H new ATOM 0 HD3 LYS A 93 0.288 -15.409 3.523 1.00 1.45 H new ATOM 0 HE2 LYS A 93 0.990 -15.421 1.191 1.00 1.99 H new ATOM 0 HE3 LYS A 93 2.630 -15.862 1.626 1.00 1.99 H new ATOM 0 HZ1 LYS A 93 1.377 -17.774 0.876 1.00 2.63 H new ATOM 0 HZ2 LYS A 93 1.800 -17.961 2.509 1.00 2.63 H new ATOM 0 HZ3 LYS A 93 0.212 -17.533 2.087 1.00 2.63 H new ATOM 1085 N GLU A 94 2.312 -10.643 5.201 1.00 0.65 N ATOM 1086 CA GLU A 94 2.432 -10.278 6.603 1.00 0.61 C ATOM 1087 C GLU A 94 1.698 -8.973 7.015 1.00 0.58 C ATOM 1088 O GLU A 94 2.248 -8.113 7.705 1.00 0.65 O ATOM 1089 CB GLU A 94 3.944 -10.230 6.856 1.00 0.78 C ATOM 1090 CG GLU A 94 4.619 -11.567 7.196 1.00 1.38 C ATOM 1091 CD GLU A 94 4.862 -12.567 6.053 1.00 2.23 C ATOM 1092 OE1 GLU A 94 4.654 -12.269 4.853 1.00 3.25 O ATOM 1093 OE2 GLU A 94 5.290 -13.702 6.394 1.00 3.12 O ATOM 0 H GLU A 94 3.200 -10.492 4.722 1.00 0.65 H new ATOM 0 HA GLU A 94 1.925 -11.009 7.232 1.00 0.61 H new ATOM 0 HB2 GLU A 94 4.427 -9.819 5.969 1.00 0.78 H new ATOM 0 HB3 GLU A 94 4.132 -9.534 7.673 1.00 0.78 H new ATOM 0 HG2 GLU A 94 5.582 -11.347 7.657 1.00 1.38 H new ATOM 0 HG3 GLU A 94 4.011 -12.065 7.951 1.00 1.38 H new ATOM 1100 N MET A 95 0.435 -8.784 6.614 1.00 0.60 N ATOM 1101 CA MET A 95 -0.302 -7.525 6.835 1.00 0.65 C ATOM 1102 C MET A 95 -0.747 -7.228 8.279 1.00 0.62 C ATOM 1103 O MET A 95 -1.433 -6.226 8.519 1.00 0.73 O ATOM 1104 CB MET A 95 -1.410 -7.335 5.790 1.00 0.70 C ATOM 1105 CG MET A 95 -0.787 -7.060 4.417 1.00 0.78 C ATOM 1106 SD MET A 95 -0.709 -8.478 3.298 1.00 1.13 S ATOM 1107 CE MET A 95 0.101 -7.612 1.939 1.00 1.78 C ATOM 0 H MET A 95 -0.108 -9.497 6.127 1.00 0.60 H new ATOM 0 HA MET A 95 0.442 -6.744 6.679 1.00 0.65 H new ATOM 0 HB2 MET A 95 -2.036 -8.226 5.744 1.00 0.70 H new ATOM 0 HB3 MET A 95 -2.057 -6.506 6.079 1.00 0.70 H new ATOM 0 HG2 MET A 95 -1.356 -6.267 3.932 1.00 0.78 H new ATOM 0 HG3 MET A 95 0.224 -6.681 4.566 1.00 0.78 H new ATOM 0 HE1 MET A 95 -0.055 -8.163 1.012 1.00 1.78 H new ATOM 0 HE2 MET A 95 -0.321 -6.612 1.842 1.00 1.78 H new ATOM 0 HE3 MET A 95 1.170 -7.537 2.141 1.00 1.78 H new ATOM 1117 N HIS A 96 -0.229 -7.969 9.264 1.00 0.54 N ATOM 1118 CA HIS A 96 -0.127 -7.465 10.640 1.00 0.52 C ATOM 1119 C HIS A 96 0.807 -6.247 10.742 1.00 0.42 C ATOM 1120 O HIS A 96 0.599 -5.360 11.565 1.00 0.65 O ATOM 1121 CB HIS A 96 0.298 -8.592 11.594 1.00 0.71 C ATOM 1122 CG HIS A 96 1.680 -9.154 11.349 1.00 1.49 C ATOM 1123 ND1 HIS A 96 1.986 -10.233 10.553 1.00 3.33 N ATOM 1124 CD2 HIS A 96 2.854 -8.730 11.912 1.00 1.80 C ATOM 1125 CE1 HIS A 96 3.305 -10.458 10.631 1.00 4.11 C ATOM 1126 NE2 HIS A 96 3.886 -9.558 11.444 1.00 3.04 N ATOM 0 H HIS A 96 0.125 -8.917 9.136 1.00 0.54 H new ATOM 0 HA HIS A 96 -1.115 -7.119 10.943 1.00 0.52 H new ATOM 0 HB2 HIS A 96 0.251 -8.218 12.617 1.00 0.71 H new ATOM 0 HB3 HIS A 96 -0.426 -9.403 11.518 1.00 0.71 H new ATOM 0 HD2 HIS A 96 2.966 -7.903 12.597 1.00 1.80 H new ATOM 0 HE1 HIS A 96 3.827 -11.250 10.114 1.00 4.11 H new ATOM 0 HE2 HIS A 96 4.877 -9.491 11.674 1.00 3.04 H new ATOM 1134 N GLY A 97 1.793 -6.155 9.853 1.00 0.33 N ATOM 1135 CA GLY A 97 2.765 -5.059 9.805 1.00 0.45 C ATOM 1136 C GLY A 97 2.271 -3.756 9.182 1.00 0.31 C ATOM 1137 O GLY A 97 2.843 -2.692 9.408 1.00 0.39 O ATOM 0 H GLY A 97 1.944 -6.856 9.127 1.00 0.33 H new ATOM 0 HA2 GLY A 97 3.098 -4.850 10.822 1.00 0.45 H new ATOM 0 HA3 GLY A 97 3.638 -5.398 9.247 1.00 0.45 H new ATOM 1141 N LEU A 98 1.242 -3.810 8.348 1.00 0.31 N ATOM 1142 CA LEU A 98 0.899 -2.696 7.459 1.00 0.38 C ATOM 1143 C LEU A 98 -0.117 -1.757 8.114 1.00 0.46 C ATOM 1144 O LEU A 98 -1.115 -2.192 8.703 1.00 0.72 O ATOM 1145 CB LEU A 98 0.462 -3.249 6.090 1.00 0.59 C ATOM 1146 CG LEU A 98 1.562 -4.110 5.439 1.00 0.85 C ATOM 1147 CD1 LEU A 98 1.397 -4.258 3.940 1.00 2.15 C ATOM 1148 CD2 LEU A 98 2.914 -3.437 5.508 1.00 1.42 C ATOM 0 H LEU A 98 0.623 -4.617 8.264 1.00 0.31 H new ATOM 0 HA LEU A 98 1.776 -2.074 7.280 1.00 0.38 H new ATOM 0 HB2 LEU A 98 -0.442 -3.846 6.212 1.00 0.59 H new ATOM 0 HB3 LEU A 98 0.210 -2.421 5.428 1.00 0.59 H new ATOM 0 HG LEU A 98 1.487 -5.053 5.981 1.00 0.85 H new ATOM 0 HD11 LEU A 98 2.204 -4.875 3.544 1.00 2.15 H new ATOM 0 HD12 LEU A 98 0.439 -4.731 3.724 1.00 2.15 H new ATOM 0 HD13 LEU A 98 1.430 -3.274 3.472 1.00 2.15 H new ATOM 0 HD21 LEU A 98 3.663 -4.075 5.039 1.00 1.42 H new ATOM 0 HD22 LEU A 98 2.872 -2.482 4.985 1.00 1.42 H new ATOM 0 HD23 LEU A 98 3.183 -3.268 6.551 1.00 1.42 H new ATOM 1160 N ARG A 99 0.147 -0.459 7.967 1.00 0.38 N ATOM 1161 CA ARG A 99 -0.766 0.642 8.292 1.00 0.36 C ATOM 1162 C ARG A 99 -1.108 1.333 6.983 1.00 0.29 C ATOM 1163 O ARG A 99 -0.246 1.987 6.395 1.00 0.32 O ATOM 1164 CB ARG A 99 -0.157 1.589 9.335 1.00 0.51 C ATOM 1165 CG ARG A 99 -1.304 2.377 9.980 1.00 0.67 C ATOM 1166 CD ARG A 99 -0.800 3.414 10.977 1.00 0.95 C ATOM 1167 NE ARG A 99 -1.905 4.009 11.763 1.00 2.05 N ATOM 1168 CZ ARG A 99 -2.055 4.011 13.081 1.00 2.74 C ATOM 1169 NH1 ARG A 99 -1.256 3.368 13.881 1.00 3.25 N ATOM 1170 NH2 ARG A 99 -3.038 4.669 13.626 1.00 3.73 N ATOM 0 H ARG A 99 1.041 -0.130 7.603 1.00 0.38 H new ATOM 0 HA ARG A 99 -1.680 0.272 8.757 1.00 0.36 H new ATOM 0 HB2 ARG A 99 0.390 1.025 10.090 1.00 0.51 H new ATOM 0 HB3 ARG A 99 0.555 2.267 8.865 1.00 0.51 H new ATOM 0 HG2 ARG A 99 -1.883 2.875 9.202 1.00 0.67 H new ATOM 0 HG3 ARG A 99 -1.978 1.686 10.486 1.00 0.67 H new ATOM 0 HD2 ARG A 99 -0.083 2.948 11.654 1.00 0.95 H new ATOM 0 HD3 ARG A 99 -0.269 4.202 10.443 1.00 0.95 H new ATOM 0 HE ARG A 99 -2.638 4.473 11.227 1.00 2.05 H new ATOM 0 HH11 ARG A 99 -0.475 2.833 13.501 1.00 3.25 H new ATOM 0 HH12 ARG A 99 -1.410 3.398 14.889 1.00 3.25 H new ATOM 0 HH21 ARG A 99 -3.694 5.184 13.039 1.00 3.73 H new ATOM 0 HH22 ARG A 99 -3.152 4.669 14.640 1.00 3.73 H new ATOM 1184 N ILE A 100 -2.322 1.107 6.490 1.00 0.27 N ATOM 1185 CA ILE A 100 -2.716 1.509 5.138 1.00 0.20 C ATOM 1186 C ILE A 100 -3.787 2.570 5.180 1.00 0.21 C ATOM 1187 O ILE A 100 -4.725 2.544 5.970 1.00 0.31 O ATOM 1188 CB ILE A 100 -3.123 0.321 4.226 1.00 0.22 C ATOM 1189 CG1 ILE A 100 -2.393 -1.002 4.547 1.00 0.39 C ATOM 1190 CG2 ILE A 100 -2.900 0.687 2.750 1.00 0.37 C ATOM 1191 CD1 ILE A 100 -2.715 -2.137 3.564 1.00 0.44 C ATOM 0 H ILE A 100 -3.062 0.640 7.014 1.00 0.27 H new ATOM 0 HA ILE A 100 -1.825 1.935 4.678 1.00 0.20 H new ATOM 0 HB ILE A 100 -4.180 0.144 4.424 1.00 0.22 H new ATOM 0 HG12 ILE A 100 -1.318 -0.824 4.543 1.00 0.39 H new ATOM 0 HG13 ILE A 100 -2.660 -1.319 5.555 1.00 0.39 H new ATOM 0 HG21 ILE A 100 -3.189 -0.154 2.119 1.00 0.37 H new ATOM 0 HG22 ILE A 100 -3.506 1.557 2.495 1.00 0.37 H new ATOM 0 HG23 ILE A 100 -1.847 0.918 2.587 1.00 0.37 H new ATOM 0 HD11 ILE A 100 -2.167 -3.034 3.852 1.00 0.44 H new ATOM 0 HD12 ILE A 100 -3.785 -2.343 3.584 1.00 0.44 H new ATOM 0 HD13 ILE A 100 -2.422 -1.840 2.557 1.00 0.44 H new ATOM 1203 N PHE A 101 -3.566 3.522 4.298 1.00 0.18 N ATOM 1204 CA PHE A 101 -4.249 4.772 4.188 1.00 0.18 C ATOM 1205 C PHE A 101 -4.654 4.922 2.720 1.00 0.20 C ATOM 1206 O PHE A 101 -3.827 4.819 1.816 1.00 0.34 O ATOM 1207 CB PHE A 101 -3.235 5.825 4.613 1.00 0.21 C ATOM 1208 CG PHE A 101 -2.796 5.839 6.062 1.00 0.26 C ATOM 1209 CD1 PHE A 101 -3.439 6.673 6.994 1.00 1.83 C ATOM 1210 CD2 PHE A 101 -1.679 5.081 6.455 1.00 1.81 C ATOM 1211 CE1 PHE A 101 -2.954 6.759 8.312 1.00 1.88 C ATOM 1212 CE2 PHE A 101 -1.203 5.158 7.772 1.00 1.83 C ATOM 1213 CZ PHE A 101 -1.828 6.011 8.697 1.00 0.57 C ATOM 0 H PHE A 101 -2.842 3.423 3.586 1.00 0.18 H new ATOM 0 HA PHE A 101 -5.145 4.859 4.803 1.00 0.18 H new ATOM 0 HB2 PHE A 101 -2.346 5.702 3.995 1.00 0.21 H new ATOM 0 HB3 PHE A 101 -3.652 6.805 4.380 1.00 0.21 H new ATOM 0 HD1 PHE A 101 -4.305 7.247 6.698 1.00 1.83 H new ATOM 0 HD2 PHE A 101 -1.186 4.438 5.741 1.00 1.81 H new ATOM 0 HE1 PHE A 101 -3.447 7.400 9.028 1.00 1.88 H new ATOM 0 HE2 PHE A 101 -0.355 4.561 8.075 1.00 1.83 H new ATOM 0 HZ PHE A 101 -1.444 6.092 9.703 1.00 0.57 H new ATOM 1223 N THR A 102 -5.940 5.110 2.483 1.00 0.17 N ATOM 1224 CA THR A 102 -6.576 5.188 1.164 1.00 0.19 C ATOM 1225 C THR A 102 -7.646 6.260 1.189 1.00 0.22 C ATOM 1226 O THR A 102 -8.241 6.562 2.226 1.00 0.26 O ATOM 1227 CB THR A 102 -7.269 3.864 0.800 1.00 0.25 C ATOM 1228 OG1 THR A 102 -8.052 3.386 1.875 1.00 0.28 O ATOM 1229 CG2 THR A 102 -6.287 2.754 0.452 1.00 0.29 C ATOM 0 H THR A 102 -6.612 5.219 3.242 1.00 0.17 H new ATOM 0 HA THR A 102 -5.798 5.410 0.433 1.00 0.19 H new ATOM 0 HB THR A 102 -7.882 4.098 -0.070 1.00 0.25 H new ATOM 0 HG1 THR A 102 -9.002 3.456 1.644 1.00 0.28 H new ATOM 0 HG21 THR A 102 -6.837 1.846 0.204 1.00 0.29 H new ATOM 0 HG22 THR A 102 -5.683 3.057 -0.403 1.00 0.29 H new ATOM 0 HG23 THR A 102 -5.637 2.563 1.306 1.00 0.29 H new ATOM 1237 N SER A 103 -7.901 6.831 0.024 1.00 0.25 N ATOM 1238 CA SER A 103 -8.937 7.834 -0.170 1.00 0.27 C ATOM 1239 C SER A 103 -9.299 7.950 -1.652 1.00 0.22 C ATOM 1240 O SER A 103 -8.662 7.327 -2.506 1.00 0.18 O ATOM 1241 CB SER A 103 -8.496 9.183 0.430 1.00 0.34 C ATOM 1242 OG SER A 103 -7.094 9.387 0.474 1.00 0.70 O ATOM 0 H SER A 103 -7.386 6.608 -0.828 1.00 0.25 H new ATOM 0 HA SER A 103 -9.839 7.524 0.358 1.00 0.27 H new ATOM 0 HB2 SER A 103 -8.947 9.987 -0.151 1.00 0.34 H new ATOM 0 HB3 SER A 103 -8.892 9.260 1.443 1.00 0.34 H new ATOM 0 HG SER A 103 -6.867 10.203 -0.018 1.00 0.70 H new ATOM 1248 N VAL A 104 -10.321 8.737 -1.987 1.00 0.31 N ATOM 1249 CA VAL A 104 -10.767 8.927 -3.373 1.00 0.29 C ATOM 1250 C VAL A 104 -11.191 10.369 -3.644 1.00 0.45 C ATOM 1251 O VAL A 104 -11.949 10.938 -2.857 1.00 0.60 O ATOM 1252 CB VAL A 104 -11.888 7.936 -3.715 1.00 0.31 C ATOM 1253 CG1 VAL A 104 -13.168 8.067 -2.903 1.00 0.40 C ATOM 1254 CG2 VAL A 104 -12.270 8.005 -5.190 1.00 0.35 C ATOM 0 H VAL A 104 -10.867 9.264 -1.305 1.00 0.31 H new ATOM 0 HA VAL A 104 -9.919 8.723 -4.027 1.00 0.29 H new ATOM 0 HB VAL A 104 -11.442 6.976 -3.455 1.00 0.31 H new ATOM 0 HG11 VAL A 104 -13.886 7.316 -3.232 1.00 0.40 H new ATOM 0 HG12 VAL A 104 -12.946 7.917 -1.846 1.00 0.40 H new ATOM 0 HG13 VAL A 104 -13.590 9.061 -3.048 1.00 0.40 H new ATOM 0 HG21 VAL A 104 -13.066 7.289 -5.393 1.00 0.35 H new ATOM 0 HG22 VAL A 104 -12.616 9.010 -5.430 1.00 0.35 H new ATOM 0 HG23 VAL A 104 -11.401 7.765 -5.803 1.00 0.35 H new ATOM 1264 N PRO A 105 -10.745 10.969 -4.762 1.00 0.50 N ATOM 1265 CA PRO A 105 -11.188 12.296 -5.155 1.00 0.73 C ATOM 1266 C PRO A 105 -12.591 12.236 -5.774 1.00 0.86 C ATOM 1267 O PRO A 105 -12.758 11.787 -6.914 1.00 0.71 O ATOM 1268 CB PRO A 105 -10.129 12.800 -6.125 1.00 0.82 C ATOM 1269 CG PRO A 105 -9.534 11.529 -6.741 1.00 0.57 C ATOM 1270 CD PRO A 105 -9.714 10.478 -5.663 1.00 0.42 C ATOM 0 HA PRO A 105 -11.283 12.978 -4.310 1.00 0.73 H new ATOM 0 HB2 PRO A 105 -10.565 13.444 -6.889 1.00 0.82 H new ATOM 0 HB3 PRO A 105 -9.367 13.386 -5.611 1.00 0.82 H new ATOM 0 HG2 PRO A 105 -10.051 11.251 -7.659 1.00 0.57 H new ATOM 0 HG3 PRO A 105 -8.483 11.663 -6.995 1.00 0.57 H new ATOM 0 HD2 PRO A 105 -10.006 9.523 -6.100 1.00 0.42 H new ATOM 0 HD3 PRO A 105 -8.780 10.311 -5.127 1.00 0.42 H new