USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot 180:sc= 0.319 USER MOD Set 1.2: A 61 GLN :FLIP amide:sc= 0.329 F(o=-0.83,f=0.65) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.12 K(o=-0.12,f=-2.5!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN :FLIP amide:sc= 0.547 F(o=-1.1,f=1.2) USER MOD Set 3.2: A 35 THR OG1 : rot -135:sc= 0.604 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -170:sc= 0 (180deg=-0.137) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.526 F(o=-1.6!,f=-0.53) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= 1.23 (180deg=1.18) USER MOD Single : A 31 MET CE :methyl 151:sc= -0.248 (180deg=-0.473) USER MOD Single : A 38 ASN : amide:sc= 1.26 K(o=1.3,f=-0.14) USER MOD Single : A 45 THR OG1 : rot 75:sc= 1.25 USER MOD Single : A 47 ASN : amide:sc= -0.286 X(o=-0.29,f=-0.69) USER MOD Single : A 50 TYR OH : rot 165:sc= 0 USER MOD Single : A 55 THR OG1 : rot 164:sc= 0.827 USER MOD Single : A 63 LYS NZ :NH3+ -175:sc= 1.15 (180deg=1.01) USER MOD Single : A 66 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00715) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -3.23! C(o=-3.2!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.425 3.593 -15.895 1.00 0.37 N ATOM 66 CA GLN A 5 2.174 3.295 -14.498 1.00 0.35 C ATOM 67 C GLN A 5 0.677 3.213 -14.228 1.00 0.34 C ATOM 68 O GLN A 5 -0.128 3.557 -15.093 1.00 0.42 O ATOM 69 CB GLN A 5 2.872 4.347 -13.633 1.00 0.34 C ATOM 70 CG GLN A 5 2.282 5.758 -13.760 1.00 0.29 C ATOM 71 CD GLN A 5 3.239 6.792 -13.180 1.00 0.56 C ATOM 72 OE1 GLN A 5 3.897 6.456 -12.076 1.00 0.93 O flip ATOM 73 NE2 GLN A 5 3.409 7.874 -13.731 1.00 0.58 N flip ATOM 0 HA GLN A 5 2.585 2.319 -14.241 1.00 0.35 H new ATOM 0 HB2 GLN A 5 2.820 4.036 -12.590 1.00 0.34 H new ATOM 0 HB3 GLN A 5 3.927 4.381 -13.903 1.00 0.34 H new ATOM 0 HG2 GLN A 5 2.086 5.983 -14.808 1.00 0.29 H new ATOM 0 HG3 GLN A 5 1.326 5.807 -13.239 1.00 0.29 H new ATOM 0 HE21 GLN A 5 2.888 8.102 -14.578 1.00 0.58 H new ATOM 0 HE22 GLN A 5 4.071 8.546 -13.343 1.00 0.58 H new ATOM 82 N LYS A 6 0.295 2.786 -13.022 1.00 0.30 N ATOM 83 CA LYS A 6 -1.104 2.781 -12.636 1.00 0.30 C ATOM 84 C LYS A 6 -1.271 2.922 -11.132 1.00 0.28 C ATOM 85 O LYS A 6 -0.350 2.670 -10.354 1.00 0.29 O ATOM 86 CB LYS A 6 -1.806 1.501 -13.126 1.00 0.34 C ATOM 87 CG LYS A 6 -2.772 1.800 -14.279 1.00 0.55 C ATOM 88 CD LYS A 6 -3.888 0.752 -14.298 1.00 1.12 C ATOM 89 CE LYS A 6 -4.885 1.075 -15.418 1.00 1.65 C ATOM 90 NZ LYS A 6 -6.108 0.259 -15.307 1.00 2.78 N ATOM 0 H LYS A 6 0.935 2.443 -12.306 1.00 0.30 H new ATOM 0 HA LYS A 6 -1.571 3.643 -13.112 1.00 0.30 H new ATOM 0 HB2 LYS A 6 -1.060 0.777 -13.453 1.00 0.34 H new ATOM 0 HB3 LYS A 6 -2.352 1.045 -12.300 1.00 0.34 H new ATOM 0 HG2 LYS A 6 -3.197 2.797 -14.162 1.00 0.55 H new ATOM 0 HG3 LYS A 6 -2.236 1.792 -15.228 1.00 0.55 H new ATOM 0 HD2 LYS A 6 -3.465 -0.241 -14.451 1.00 1.12 H new ATOM 0 HD3 LYS A 6 -4.400 0.736 -13.336 1.00 1.12 H new ATOM 0 HE2 LYS A 6 -5.147 2.132 -15.379 1.00 1.65 H new ATOM 0 HE3 LYS A 6 -4.416 0.899 -16.386 1.00 1.65 H new ATOM 0 HZ1 LYS A 6 -6.760 0.503 -16.080 1.00 2.78 H new ATOM 0 HZ2 LYS A 6 -5.860 -0.749 -15.369 1.00 2.78 H new ATOM 0 HZ3 LYS A 6 -6.569 0.446 -14.394 1.00 2.78 H new ATOM 104 N GLU A 7 -2.490 3.292 -10.753 1.00 0.29 N ATOM 105 CA GLU A 7 -3.000 3.238 -9.406 1.00 0.33 C ATOM 106 C GLU A 7 -3.531 1.832 -9.131 1.00 0.38 C ATOM 107 O GLU A 7 -4.011 1.144 -10.033 1.00 0.73 O ATOM 108 CB GLU A 7 -4.068 4.325 -9.206 1.00 0.38 C ATOM 109 CG GLU A 7 -5.254 4.219 -10.175 1.00 0.55 C ATOM 110 CD GLU A 7 -4.985 4.826 -11.546 1.00 2.08 C ATOM 111 OE1 GLU A 7 -4.486 4.061 -12.403 1.00 3.75 O ATOM 112 OE2 GLU A 7 -5.266 6.030 -11.705 1.00 2.49 O ATOM 0 H GLU A 7 -3.175 3.654 -11.417 1.00 0.29 H new ATOM 0 HA GLU A 7 -2.207 3.440 -8.686 1.00 0.33 H new ATOM 0 HB2 GLU A 7 -4.441 4.270 -8.183 1.00 0.38 H new ATOM 0 HB3 GLU A 7 -3.602 5.304 -9.323 1.00 0.38 H new ATOM 0 HG2 GLU A 7 -5.517 3.168 -10.299 1.00 0.55 H new ATOM 0 HG3 GLU A 7 -6.118 4.714 -9.732 1.00 0.55 H new ATOM 119 N ILE A 8 -3.464 1.414 -7.871 1.00 0.21 N ATOM 120 CA ILE A 8 -4.229 0.301 -7.349 1.00 0.25 C ATOM 121 C ILE A 8 -4.908 0.805 -6.076 1.00 0.23 C ATOM 122 O ILE A 8 -4.414 1.757 -5.468 1.00 0.26 O ATOM 123 CB ILE A 8 -3.289 -0.899 -7.118 1.00 0.32 C ATOM 124 CG1 ILE A 8 -3.992 -2.230 -7.426 1.00 0.51 C ATOM 125 CG2 ILE A 8 -2.693 -0.898 -5.708 1.00 0.39 C ATOM 126 CD1 ILE A 8 -3.999 -2.467 -8.939 1.00 1.20 C ATOM 0 H ILE A 8 -2.862 1.853 -7.174 1.00 0.21 H new ATOM 0 HA ILE A 8 -4.996 -0.053 -8.037 1.00 0.25 H new ATOM 0 HB ILE A 8 -2.459 -0.792 -7.817 1.00 0.32 H new ATOM 0 HG12 ILE A 8 -3.480 -3.049 -6.921 1.00 0.51 H new ATOM 0 HG13 ILE A 8 -5.013 -2.210 -7.046 1.00 0.51 H new ATOM 0 HG21 ILE A 8 -2.037 -1.761 -5.589 1.00 0.39 H new ATOM 0 HG22 ILE A 8 -2.120 0.017 -5.556 1.00 0.39 H new ATOM 0 HG23 ILE A 8 -3.497 -0.949 -4.973 1.00 0.39 H new ATOM 0 HD11 ILE A 8 -4.498 -3.411 -9.157 1.00 1.20 H new ATOM 0 HD12 ILE A 8 -4.531 -1.653 -9.432 1.00 1.20 H new ATOM 0 HD13 ILE A 8 -2.973 -2.505 -9.306 1.00 1.20 H new ATOM 138 N ALA A 9 -6.014 0.168 -5.676 1.00 0.23 N ATOM 139 CA ALA A 9 -6.735 0.453 -4.444 1.00 0.25 C ATOM 140 C ALA A 9 -7.205 -0.867 -3.844 1.00 0.27 C ATOM 141 O ALA A 9 -7.738 -1.694 -4.582 1.00 0.31 O ATOM 142 CB ALA A 9 -7.914 1.385 -4.728 1.00 0.31 C ATOM 0 H ALA A 9 -6.440 -0.581 -6.221 1.00 0.23 H new ATOM 0 HA ALA A 9 -6.083 0.958 -3.731 1.00 0.25 H new ATOM 0 HB1 ALA A 9 -8.446 1.592 -3.800 1.00 0.31 H new ATOM 0 HB2 ALA A 9 -7.545 2.320 -5.151 1.00 0.31 H new ATOM 0 HB3 ALA A 9 -8.592 0.909 -5.437 1.00 0.31 H new ATOM 148 N MET A 10 -6.961 -1.096 -2.549 1.00 0.25 N ATOM 149 CA MET A 10 -7.339 -2.340 -1.888 1.00 0.31 C ATOM 150 C MET A 10 -7.461 -2.168 -0.368 1.00 0.28 C ATOM 151 O MET A 10 -7.082 -1.126 0.169 1.00 0.29 O ATOM 152 CB MET A 10 -6.334 -3.428 -2.259 1.00 0.40 C ATOM 153 CG MET A 10 -4.915 -3.049 -1.812 1.00 0.43 C ATOM 154 SD MET A 10 -3.693 -2.898 -3.132 1.00 1.16 S ATOM 155 CE MET A 10 -2.265 -2.274 -2.215 1.00 0.78 C ATOM 0 H MET A 10 -6.498 -0.425 -1.936 1.00 0.25 H new ATOM 0 HA MET A 10 -8.328 -2.638 -2.236 1.00 0.31 H new ATOM 0 HB2 MET A 10 -6.625 -4.370 -1.794 1.00 0.40 H new ATOM 0 HB3 MET A 10 -6.348 -3.587 -3.337 1.00 0.40 H new ATOM 0 HG2 MET A 10 -4.964 -2.101 -1.277 1.00 0.43 H new ATOM 0 HG3 MET A 10 -4.565 -3.798 -1.102 1.00 0.43 H new ATOM 0 HE1 MET A 10 -1.490 -1.963 -2.916 1.00 0.78 H new ATOM 0 HE2 MET A 10 -2.567 -1.421 -1.607 1.00 0.78 H new ATOM 0 HE3 MET A 10 -1.875 -3.061 -1.569 1.00 0.78 H new ATOM 165 N GLN A 11 -7.969 -3.197 0.322 1.00 0.30 N ATOM 166 CA GLN A 11 -8.204 -3.164 1.761 1.00 0.26 C ATOM 167 C GLN A 11 -6.984 -3.705 2.502 1.00 0.26 C ATOM 168 O GLN A 11 -6.231 -4.522 1.966 1.00 0.36 O ATOM 169 CB GLN A 11 -9.481 -3.912 2.192 1.00 0.33 C ATOM 170 CG GLN A 11 -10.645 -3.898 1.189 1.00 0.38 C ATOM 171 CD GLN A 11 -10.538 -5.069 0.218 1.00 0.83 C ATOM 172 OE1 GLN A 11 -10.025 -4.836 -0.982 1.00 1.97 O flip ATOM 173 NE2 GLN A 11 -10.878 -6.197 0.559 1.00 0.56 N flip ATOM 0 H GLN A 11 -8.229 -4.082 -0.113 1.00 0.30 H new ATOM 0 HA GLN A 11 -8.364 -2.120 2.029 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -9.218 -4.950 2.397 1.00 0.33 H new ATOM 0 HB3 GLN A 11 -9.831 -3.480 3.130 1.00 0.33 H new ATOM 0 HG2 GLN A 11 -11.593 -3.949 1.725 1.00 0.38 H new ATOM 0 HG3 GLN A 11 -10.642 -2.959 0.635 1.00 0.38 H new ATOM 0 HE21 GLN A 11 -11.270 -6.353 1.488 1.00 0.56 H new ATOM 0 HE22 GLN A 11 -10.768 -6.980 -0.086 1.00 0.56 H new ATOM 182 N VAL A 12 -6.807 -3.260 3.746 1.00 0.29 N ATOM 183 CA VAL A 12 -5.733 -3.709 4.626 1.00 0.30 C ATOM 184 C VAL A 12 -6.333 -4.370 5.860 1.00 0.36 C ATOM 185 O VAL A 12 -7.487 -4.114 6.194 1.00 0.58 O ATOM 186 CB VAL A 12 -4.789 -2.550 5.001 1.00 0.35 C ATOM 187 CG1 VAL A 12 -3.348 -3.040 5.166 1.00 0.37 C ATOM 188 CG2 VAL A 12 -4.795 -1.458 3.930 1.00 0.42 C ATOM 0 H VAL A 12 -7.418 -2.565 4.176 1.00 0.29 H new ATOM 0 HA VAL A 12 -5.126 -4.444 4.097 1.00 0.30 H new ATOM 0 HB VAL A 12 -5.156 -2.146 5.944 1.00 0.35 H new ATOM 0 HG11 VAL A 12 -2.706 -2.200 5.430 1.00 0.37 H new ATOM 0 HG12 VAL A 12 -3.307 -3.790 5.955 1.00 0.37 H new ATOM 0 HG13 VAL A 12 -3.004 -3.479 4.230 1.00 0.37 H new ATOM 0 HG21 VAL A 12 -4.119 -0.655 4.225 1.00 0.42 H new ATOM 0 HG22 VAL A 12 -4.466 -1.879 2.980 1.00 0.42 H new ATOM 0 HG23 VAL A 12 -5.804 -1.061 3.821 1.00 0.42 H new ATOM 198 N SER A 13 -5.551 -5.216 6.532 1.00 0.34 N ATOM 199 CA SER A 13 -5.932 -5.878 7.764 1.00 0.44 C ATOM 200 C SER A 13 -4.918 -5.499 8.842 1.00 0.55 C ATOM 201 O SER A 13 -3.718 -5.701 8.649 1.00 0.79 O ATOM 202 CB SER A 13 -5.940 -7.391 7.526 1.00 0.62 C ATOM 203 OG SER A 13 -6.726 -8.049 8.503 1.00 0.79 O ATOM 0 H SER A 13 -4.611 -5.461 6.220 1.00 0.34 H new ATOM 0 HA SER A 13 -6.927 -5.572 8.088 1.00 0.44 H new ATOM 0 HB2 SER A 13 -6.333 -7.605 6.532 1.00 0.62 H new ATOM 0 HB3 SER A 13 -4.920 -7.774 7.555 1.00 0.62 H new ATOM 0 HG SER A 13 -6.720 -9.014 8.332 1.00 0.79 H new ATOM 299 N ALA A 22 -1.312 4.829 7.551 1.00 0.45 N ATOM 300 CA ALA A 22 -0.428 5.765 6.884 1.00 0.35 C ATOM 301 C ALA A 22 1.030 5.285 6.890 1.00 0.32 C ATOM 302 O ALA A 22 1.712 5.409 5.877 1.00 0.32 O ATOM 303 CB ALA A 22 -0.569 7.112 7.590 1.00 0.33 C ATOM 0 HA ALA A 22 -0.709 5.851 5.834 1.00 0.35 H new ATOM 0 HB1 ALA A 22 0.084 7.843 7.113 1.00 0.33 H new ATOM 0 HB2 ALA A 22 -1.603 7.451 7.524 1.00 0.33 H new ATOM 0 HB3 ALA A 22 -0.289 7.005 8.638 1.00 0.33 H new ATOM 309 N ARG A 23 1.514 4.730 8.008 1.00 0.35 N ATOM 310 CA ARG A 23 2.866 4.185 8.094 1.00 0.35 C ATOM 311 C ARG A 23 3.051 3.013 7.135 1.00 0.32 C ATOM 312 O ARG A 23 4.091 2.919 6.481 1.00 0.37 O ATOM 313 CB ARG A 23 3.191 3.763 9.532 1.00 0.45 C ATOM 314 CG ARG A 23 3.245 4.992 10.454 1.00 0.54 C ATOM 315 CD ARG A 23 4.634 5.136 11.100 1.00 1.05 C ATOM 316 NE ARG A 23 4.953 6.530 11.449 1.00 1.75 N ATOM 317 CZ ARG A 23 4.393 7.253 12.432 1.00 2.80 C ATOM 318 NH1 ARG A 23 3.418 6.726 13.177 1.00 4.07 N ATOM 319 NH2 ARG A 23 4.816 8.503 12.657 1.00 3.59 N ATOM 0 H ARG A 23 0.979 4.648 8.872 1.00 0.35 H new ATOM 0 HA ARG A 23 3.561 4.971 7.800 1.00 0.35 H new ATOM 0 HB2 ARG A 23 2.436 3.064 9.892 1.00 0.45 H new ATOM 0 HB3 ARG A 23 4.147 3.240 9.557 1.00 0.45 H new ATOM 0 HG2 ARG A 23 3.011 5.890 9.883 1.00 0.54 H new ATOM 0 HG3 ARG A 23 2.486 4.902 11.231 1.00 0.54 H new ATOM 0 HD2 ARG A 23 4.678 4.521 11.999 1.00 1.05 H new ATOM 0 HD3 ARG A 23 5.391 4.754 10.415 1.00 1.05 H new ATOM 0 HE ARG A 23 5.670 6.992 10.889 1.00 1.75 H new ATOM 0 HH11 ARG A 23 3.098 5.774 12.999 1.00 4.07 H new ATOM 0 HH12 ARG A 23 2.993 7.276 13.924 1.00 4.07 H new ATOM 0 HH21 ARG A 23 5.560 8.901 12.083 1.00 3.59 H new ATOM 0 HH22 ARG A 23 4.395 9.058 13.402 1.00 3.59 H new ATOM 333 N ILE A 24 2.043 2.139 7.050 1.00 0.28 N ATOM 334 CA ILE A 24 2.061 0.989 6.159 1.00 0.31 C ATOM 335 C ILE A 24 2.408 1.493 4.762 1.00 0.27 C ATOM 336 O ILE A 24 3.427 1.121 4.177 1.00 0.29 O ATOM 337 CB ILE A 24 0.702 0.251 6.165 1.00 0.34 C ATOM 338 CG1 ILE A 24 0.270 -0.148 7.581 1.00 0.43 C ATOM 339 CG2 ILE A 24 0.779 -0.988 5.276 1.00 0.49 C ATOM 340 CD1 ILE A 24 -1.130 -0.776 7.595 1.00 0.54 C ATOM 0 H ILE A 24 1.190 2.216 7.603 1.00 0.28 H new ATOM 0 HA ILE A 24 2.805 0.267 6.495 1.00 0.31 H new ATOM 0 HB ILE A 24 -0.048 0.939 5.774 1.00 0.34 H new ATOM 0 HG12 ILE A 24 0.989 -0.855 7.995 1.00 0.43 H new ATOM 0 HG13 ILE A 24 0.280 0.731 8.225 1.00 0.43 H new ATOM 0 HG21 ILE A 24 -0.182 -1.503 5.285 1.00 0.49 H new ATOM 0 HG22 ILE A 24 1.021 -0.689 4.256 1.00 0.49 H new ATOM 0 HG23 ILE A 24 1.553 -1.658 5.651 1.00 0.49 H new ATOM 0 HD11 ILE A 24 -1.398 -1.044 8.617 1.00 0.54 H new ATOM 0 HD12 ILE A 24 -1.854 -0.060 7.206 1.00 0.54 H new ATOM 0 HD13 ILE A 24 -1.134 -1.670 6.972 1.00 0.54 H new ATOM 352 N GLU A 25 1.558 2.382 4.248 1.00 0.24 N ATOM 353 CA GLU A 25 1.704 2.813 2.874 1.00 0.23 C ATOM 354 C GLU A 25 2.922 3.717 2.697 1.00 0.24 C ATOM 355 O GLU A 25 3.576 3.679 1.660 1.00 0.32 O ATOM 356 CB GLU A 25 0.425 3.477 2.367 1.00 0.24 C ATOM 357 CG GLU A 25 0.079 2.901 0.980 1.00 0.23 C ATOM 358 CD GLU A 25 -0.402 1.450 1.012 1.00 1.22 C ATOM 359 OE1 GLU A 25 -0.525 0.903 2.130 1.00 2.60 O ATOM 360 OE2 GLU A 25 -0.635 0.913 -0.091 1.00 1.86 O ATOM 0 H GLU A 25 0.781 2.805 4.755 1.00 0.24 H new ATOM 0 HA GLU A 25 1.875 1.926 2.264 1.00 0.23 H new ATOM 0 HB2 GLU A 25 -0.394 3.299 3.064 1.00 0.24 H new ATOM 0 HB3 GLU A 25 0.560 4.557 2.304 1.00 0.24 H new ATOM 0 HG2 GLU A 25 -0.694 3.519 0.524 1.00 0.23 H new ATOM 0 HG3 GLU A 25 0.959 2.967 0.340 1.00 0.23 H new ATOM 367 N LYS A 26 3.254 4.544 3.693 1.00 0.23 N ATOM 368 CA LYS A 26 4.467 5.340 3.651 1.00 0.24 C ATOM 369 C LYS A 26 5.698 4.452 3.461 1.00 0.21 C ATOM 370 O LYS A 26 6.618 4.830 2.737 1.00 0.24 O ATOM 371 CB LYS A 26 4.576 6.201 4.911 1.00 0.31 C ATOM 372 CG LYS A 26 3.806 7.526 4.801 1.00 0.40 C ATOM 373 CD LYS A 26 4.533 8.504 3.858 1.00 0.44 C ATOM 374 CE LYS A 26 3.907 9.907 3.859 1.00 0.55 C ATOM 375 NZ LYS A 26 4.346 10.727 5.009 1.00 1.45 N ATOM 0 H LYS A 26 2.694 4.674 4.535 1.00 0.23 H new ATOM 0 HA LYS A 26 4.419 6.008 2.791 1.00 0.24 H new ATOM 0 HB2 LYS A 26 4.198 5.637 5.764 1.00 0.31 H new ATOM 0 HB3 LYS A 26 5.627 6.413 5.110 1.00 0.31 H new ATOM 0 HG2 LYS A 26 2.799 7.337 4.430 1.00 0.40 H new ATOM 0 HG3 LYS A 26 3.703 7.975 5.789 1.00 0.40 H new ATOM 0 HD2 LYS A 26 5.579 8.578 4.155 1.00 0.44 H new ATOM 0 HD3 LYS A 26 4.516 8.104 2.844 1.00 0.44 H new ATOM 0 HE2 LYS A 26 4.169 10.418 2.933 1.00 0.55 H new ATOM 0 HE3 LYS A 26 2.821 9.816 3.877 1.00 0.55 H new ATOM 0 HZ1 LYS A 26 3.894 11.663 4.961 1.00 1.45 H new ATOM 0 HZ2 LYS A 26 4.073 10.256 5.895 1.00 1.45 H new ATOM 0 HZ3 LYS A 26 5.379 10.840 4.981 1.00 1.45 H new ATOM 389 N GLY A 27 5.711 3.263 4.070 1.00 0.21 N ATOM 390 CA GLY A 27 6.712 2.262 3.745 1.00 0.24 C ATOM 391 C GLY A 27 6.728 1.979 2.241 1.00 0.25 C ATOM 392 O GLY A 27 7.784 2.020 1.612 1.00 0.30 O ATOM 0 H GLY A 27 5.042 2.978 4.785 1.00 0.21 H new ATOM 0 HA2 GLY A 27 7.695 2.607 4.065 1.00 0.24 H new ATOM 0 HA3 GLY A 27 6.503 1.342 4.291 1.00 0.24 H new ATOM 396 N LEU A 28 5.564 1.733 1.636 1.00 0.26 N ATOM 397 CA LEU A 28 5.496 1.493 0.202 1.00 0.28 C ATOM 398 C LEU A 28 5.894 2.711 -0.622 1.00 0.27 C ATOM 399 O LEU A 28 6.468 2.542 -1.691 1.00 0.30 O ATOM 400 CB LEU A 28 4.123 0.995 -0.217 1.00 0.31 C ATOM 401 CG LEU A 28 3.809 -0.381 0.368 1.00 0.28 C ATOM 402 CD1 LEU A 28 2.353 -0.652 -0.003 1.00 0.33 C ATOM 403 CD2 LEU A 28 4.784 -1.476 -0.100 1.00 0.31 C ATOM 0 H LEU A 28 4.665 1.696 2.116 1.00 0.26 H new ATOM 0 HA LEU A 28 6.227 0.712 -0.005 1.00 0.28 H new ATOM 0 HB2 LEU A 28 3.365 1.708 0.107 1.00 0.31 H new ATOM 0 HB3 LEU A 28 4.071 0.947 -1.305 1.00 0.31 H new ATOM 0 HG LEU A 28 3.942 -0.395 1.450 1.00 0.28 H new ATOM 0 HD11 LEU A 28 2.054 -1.626 0.384 1.00 0.33 H new ATOM 0 HD12 LEU A 28 1.717 0.121 0.429 1.00 0.33 H new ATOM 0 HD13 LEU A 28 2.247 -0.645 -1.088 1.00 0.33 H new ATOM 0 HD21 LEU A 28 4.506 -2.428 0.351 1.00 0.31 H new ATOM 0 HD22 LEU A 28 4.740 -1.562 -1.186 1.00 0.31 H new ATOM 0 HD23 LEU A 28 5.798 -1.214 0.202 1.00 0.31 H new ATOM 415 N LYS A 29 5.655 3.931 -0.136 1.00 0.26 N ATOM 416 CA LYS A 29 6.159 5.139 -0.781 1.00 0.28 C ATOM 417 C LYS A 29 7.699 5.119 -0.881 1.00 0.29 C ATOM 418 O LYS A 29 8.264 5.872 -1.670 1.00 0.36 O ATOM 419 CB LYS A 29 5.553 6.411 -0.157 1.00 0.31 C ATOM 420 CG LYS A 29 6.218 7.691 -0.692 1.00 0.42 C ATOM 421 CD LYS A 29 5.442 8.980 -0.384 1.00 0.88 C ATOM 422 CE LYS A 29 4.043 8.965 -1.023 1.00 0.83 C ATOM 423 NZ LYS A 29 3.660 10.270 -1.605 1.00 1.26 N ATOM 0 H LYS A 29 5.111 4.106 0.709 1.00 0.26 H new ATOM 0 HA LYS A 29 5.816 5.159 -1.816 1.00 0.28 H new ATOM 0 HB2 LYS A 29 4.484 6.443 -0.367 1.00 0.31 H new ATOM 0 HB3 LYS A 29 5.664 6.371 0.927 1.00 0.31 H new ATOM 0 HG2 LYS A 29 7.218 7.772 -0.267 1.00 0.42 H new ATOM 0 HG3 LYS A 29 6.337 7.601 -1.772 1.00 0.42 H new ATOM 0 HD2 LYS A 29 5.348 9.100 0.695 1.00 0.88 H new ATOM 0 HD3 LYS A 29 6.002 9.839 -0.753 1.00 0.88 H new ATOM 0 HE2 LYS A 29 4.013 8.203 -1.802 1.00 0.83 H new ATOM 0 HE3 LYS A 29 3.309 8.680 -0.270 1.00 0.83 H new ATOM 0 HZ1 LYS A 29 2.896 10.131 -2.297 1.00 1.26 H new ATOM 0 HZ2 LYS A 29 3.331 10.904 -0.849 1.00 1.26 H new ATOM 0 HZ3 LYS A 29 4.483 10.694 -2.079 1.00 1.26 H new ATOM 437 N ARG A 30 8.388 4.271 -0.106 1.00 0.28 N ATOM 438 CA ARG A 30 9.826 4.051 -0.238 1.00 0.30 C ATOM 439 C ARG A 30 10.197 2.858 -1.144 1.00 0.30 C ATOM 440 O ARG A 30 11.384 2.562 -1.262 1.00 0.51 O ATOM 441 CB ARG A 30 10.438 3.950 1.172 1.00 0.47 C ATOM 442 CG ARG A 30 10.838 5.354 1.645 1.00 0.95 C ATOM 443 CD ARG A 30 11.213 5.382 3.130 1.00 1.12 C ATOM 444 NE ARG A 30 12.477 4.675 3.393 1.00 2.79 N ATOM 445 CZ ARG A 30 13.012 4.510 4.615 1.00 3.87 C ATOM 446 NH1 ARG A 30 12.337 4.924 5.693 1.00 3.75 N ATOM 447 NH2 ARG A 30 14.215 3.941 4.756 1.00 5.58 N ATOM 0 H ARG A 30 7.956 3.717 0.634 1.00 0.28 H new ATOM 0 HA ARG A 30 10.257 4.906 -0.758 1.00 0.30 H new ATOM 0 HB2 ARG A 30 9.719 3.510 1.864 1.00 0.47 H new ATOM 0 HB3 ARG A 30 11.309 3.295 1.158 1.00 0.47 H new ATOM 0 HG2 ARG A 30 11.682 5.708 1.053 1.00 0.95 H new ATOM 0 HG3 ARG A 30 10.013 6.044 1.468 1.00 0.95 H new ATOM 0 HD2 ARG A 30 11.300 6.416 3.462 1.00 1.12 H new ATOM 0 HD3 ARG A 30 10.414 4.926 3.714 1.00 1.12 H new ATOM 0 HE ARG A 30 12.980 4.285 2.596 1.00 2.79 H new ATOM 0 HH11 ARG A 30 11.422 5.362 5.585 1.00 3.75 H new ATOM 0 HH12 ARG A 30 12.737 4.802 6.623 1.00 3.75 H new ATOM 0 HH21 ARG A 30 14.731 3.630 3.933 1.00 5.58 H new ATOM 0 HH22 ARG A 30 14.615 3.819 5.686 1.00 5.58 H new ATOM 461 N MET A 31 9.247 2.176 -1.802 1.00 0.27 N ATOM 462 CA MET A 31 9.570 1.102 -2.749 1.00 0.27 C ATOM 463 C MET A 31 9.944 1.636 -4.145 1.00 0.22 C ATOM 464 O MET A 31 9.268 2.523 -4.669 1.00 0.22 O ATOM 465 CB MET A 31 8.424 0.088 -2.839 1.00 0.31 C ATOM 466 CG MET A 31 8.289 -0.763 -1.570 1.00 0.46 C ATOM 467 SD MET A 31 9.658 -1.897 -1.214 1.00 1.20 S ATOM 468 CE MET A 31 10.556 -0.967 0.053 1.00 2.79 C ATOM 0 H MET A 31 8.248 2.351 -1.694 1.00 0.27 H new ATOM 0 HA MET A 31 10.453 0.595 -2.360 1.00 0.27 H new ATOM 0 HB2 MET A 31 7.488 0.618 -3.018 1.00 0.31 H new ATOM 0 HB3 MET A 31 8.589 -0.566 -3.695 1.00 0.31 H new ATOM 0 HG2 MET A 31 8.170 -0.092 -0.719 1.00 0.46 H new ATOM 0 HG3 MET A 31 7.372 -1.347 -1.646 1.00 0.46 H new ATOM 0 HE1 MET A 31 11.068 -1.661 0.720 1.00 2.79 H new ATOM 0 HE2 MET A 31 11.288 -0.316 -0.424 1.00 2.79 H new ATOM 0 HE3 MET A 31 9.853 -0.363 0.628 1.00 2.79 H new ATOM 478 N PRO A 32 11.001 1.090 -4.772 1.00 0.22 N ATOM 479 CA PRO A 32 11.521 1.565 -6.048 1.00 0.21 C ATOM 480 C PRO A 32 10.518 1.277 -7.164 1.00 0.22 C ATOM 481 O PRO A 32 10.455 0.149 -7.628 1.00 0.38 O ATOM 482 CB PRO A 32 12.821 0.779 -6.267 1.00 0.28 C ATOM 483 CG PRO A 32 12.580 -0.531 -5.516 1.00 0.31 C ATOM 484 CD PRO A 32 11.752 -0.073 -4.318 1.00 0.28 C ATOM 0 HA PRO A 32 11.695 2.641 -6.050 1.00 0.21 H new ATOM 0 HB2 PRO A 32 13.011 0.605 -7.326 1.00 0.28 H new ATOM 0 HB3 PRO A 32 13.685 1.314 -5.872 1.00 0.28 H new ATOM 0 HG2 PRO A 32 12.044 -1.257 -6.127 1.00 0.31 H new ATOM 0 HG3 PRO A 32 13.514 -1.001 -5.209 1.00 0.31 H new ATOM 0 HD2 PRO A 32 11.081 -0.864 -3.982 1.00 0.28 H new ATOM 0 HD3 PRO A 32 12.394 0.181 -3.474 1.00 0.28 H new ATOM 492 N GLY A 33 9.701 2.254 -7.567 1.00 0.18 N ATOM 493 CA GLY A 33 8.708 2.089 -8.621 1.00 0.17 C ATOM 494 C GLY A 33 7.381 2.719 -8.211 1.00 0.18 C ATOM 495 O GLY A 33 6.505 2.912 -9.051 1.00 0.22 O ATOM 0 H GLY A 33 9.714 3.191 -7.163 1.00 0.18 H new ATOM 0 HA2 GLY A 33 9.067 2.550 -9.541 1.00 0.17 H new ATOM 0 HA3 GLY A 33 8.564 1.029 -8.830 1.00 0.17 H new ATOM 499 N VAL A 34 7.215 3.025 -6.920 1.00 0.17 N ATOM 500 CA VAL A 34 6.066 3.767 -6.437 1.00 0.18 C ATOM 501 C VAL A 34 6.128 5.222 -6.917 1.00 0.24 C ATOM 502 O VAL A 34 7.209 5.763 -7.138 1.00 0.27 O ATOM 503 CB VAL A 34 6.033 3.651 -4.908 1.00 0.20 C ATOM 504 CG1 VAL A 34 7.059 4.594 -4.272 1.00 0.29 C ATOM 505 CG2 VAL A 34 4.627 3.897 -4.347 1.00 0.29 C ATOM 0 H VAL A 34 7.876 2.762 -6.189 1.00 0.17 H new ATOM 0 HA VAL A 34 5.140 3.354 -6.838 1.00 0.18 H new ATOM 0 HB VAL A 34 6.304 2.628 -4.649 1.00 0.20 H new ATOM 0 HG11 VAL A 34 7.019 4.496 -3.187 1.00 0.29 H new ATOM 0 HG12 VAL A 34 8.058 4.335 -4.623 1.00 0.29 H new ATOM 0 HG13 VAL A 34 6.831 5.622 -4.552 1.00 0.29 H new ATOM 0 HG21 VAL A 34 4.647 3.806 -3.261 1.00 0.29 H new ATOM 0 HG22 VAL A 34 4.296 4.899 -4.621 1.00 0.29 H new ATOM 0 HG23 VAL A 34 3.937 3.162 -4.760 1.00 0.29 H new ATOM 515 N THR A 35 4.964 5.856 -7.054 1.00 0.31 N ATOM 516 CA THR A 35 4.810 7.285 -7.296 1.00 0.44 C ATOM 517 C THR A 35 4.218 7.951 -6.055 1.00 0.38 C ATOM 518 O THR A 35 4.817 8.872 -5.497 1.00 0.53 O ATOM 519 CB THR A 35 3.941 7.545 -8.543 1.00 0.58 C ATOM 520 OG1 THR A 35 3.547 6.326 -9.146 1.00 0.63 O ATOM 521 CG2 THR A 35 4.716 8.371 -9.572 1.00 0.74 C ATOM 0 H THR A 35 4.070 5.368 -6.997 1.00 0.31 H new ATOM 0 HA THR A 35 5.790 7.721 -7.493 1.00 0.44 H new ATOM 0 HB THR A 35 3.056 8.093 -8.219 1.00 0.58 H new ATOM 0 HG1 THR A 35 3.668 6.387 -10.117 1.00 0.63 H new ATOM 0 HG21 THR A 35 4.088 8.545 -10.446 1.00 0.74 H new ATOM 0 HG22 THR A 35 4.999 9.327 -9.132 1.00 0.74 H new ATOM 0 HG23 THR A 35 5.613 7.830 -9.872 1.00 0.74 H new ATOM 529 N ASP A 36 3.041 7.489 -5.620 1.00 0.26 N ATOM 530 CA ASP A 36 2.340 8.057 -4.476 1.00 0.24 C ATOM 531 C ASP A 36 1.620 6.961 -3.696 1.00 0.35 C ATOM 532 O ASP A 36 1.351 5.900 -4.252 1.00 0.61 O ATOM 533 CB ASP A 36 1.361 9.151 -4.920 1.00 0.47 C ATOM 534 CG ASP A 36 0.604 9.692 -3.718 1.00 1.72 C ATOM 535 OD1 ASP A 36 1.300 9.949 -2.708 1.00 2.25 O ATOM 536 OD2 ASP A 36 -0.640 9.744 -3.776 1.00 3.18 O ATOM 0 H ASP A 36 2.551 6.708 -6.056 1.00 0.26 H new ATOM 0 HA ASP A 36 3.075 8.519 -3.817 1.00 0.24 H new ATOM 0 HB2 ASP A 36 1.904 9.958 -5.411 1.00 0.47 H new ATOM 0 HB3 ASP A 36 0.659 8.748 -5.650 1.00 0.47 H new ATOM 541 N ALA A 37 1.326 7.228 -2.421 1.00 0.29 N ATOM 542 CA ALA A 37 0.571 6.379 -1.518 1.00 0.38 C ATOM 543 C ALA A 37 -0.457 7.254 -0.798 1.00 0.49 C ATOM 544 O ALA A 37 -0.069 8.273 -0.227 1.00 0.79 O ATOM 545 CB ALA A 37 1.543 5.763 -0.514 1.00 0.55 C ATOM 0 H ALA A 37 1.629 8.093 -1.973 1.00 0.29 H new ATOM 0 HA ALA A 37 0.057 5.581 -2.054 1.00 0.38 H new ATOM 0 HB1 ALA A 37 0.995 5.120 0.175 1.00 0.55 H new ATOM 0 HB2 ALA A 37 2.289 5.173 -1.045 1.00 0.55 H new ATOM 0 HB3 ALA A 37 2.039 6.556 0.046 1.00 0.55 H new ATOM 551 N ASN A 38 -1.742 6.875 -0.814 1.00 0.34 N ATOM 552 CA ASN A 38 -2.833 7.679 -0.275 1.00 0.40 C ATOM 553 C ASN A 38 -3.824 6.762 0.447 1.00 0.30 C ATOM 554 O ASN A 38 -4.457 5.905 -0.168 1.00 0.27 O ATOM 555 CB ASN A 38 -3.503 8.486 -1.402 1.00 0.50 C ATOM 556 CG ASN A 38 -3.305 9.986 -1.206 1.00 0.82 C ATOM 557 OD1 ASN A 38 -3.978 10.591 -0.377 1.00 1.48 O ATOM 558 ND2 ASN A 38 -2.391 10.612 -1.940 1.00 0.98 N ATOM 0 H ASN A 38 -2.051 5.987 -1.209 1.00 0.34 H new ATOM 0 HA ASN A 38 -2.449 8.398 0.449 1.00 0.40 H new ATOM 0 HB2 ASN A 38 -3.087 8.185 -2.364 1.00 0.50 H new ATOM 0 HB3 ASN A 38 -4.569 8.259 -1.430 1.00 0.50 H new ATOM 0 HD21 ASN A 38 -2.239 11.613 -1.820 1.00 0.98 H new ATOM 0 HD22 ASN A 38 -1.842 10.091 -2.624 1.00 0.98 H new ATOM 565 N VAL A 39 -3.920 6.910 1.771 1.00 0.33 N ATOM 566 CA VAL A 39 -4.727 6.054 2.633 1.00 0.32 C ATOM 567 C VAL A 39 -6.157 6.588 2.785 1.00 0.32 C ATOM 568 O VAL A 39 -6.358 7.794 2.901 1.00 0.44 O ATOM 569 CB VAL A 39 -3.979 5.847 3.961 1.00 0.51 C ATOM 570 CG1 VAL A 39 -3.879 7.121 4.811 1.00 0.68 C ATOM 571 CG2 VAL A 39 -4.617 4.723 4.775 1.00 0.61 C ATOM 0 H VAL A 39 -3.428 7.644 2.280 1.00 0.33 H new ATOM 0 HA VAL A 39 -4.859 5.072 2.178 1.00 0.32 H new ATOM 0 HB VAL A 39 -2.960 5.569 3.690 1.00 0.51 H new ATOM 0 HG11 VAL A 39 -3.340 6.902 5.733 1.00 0.68 H new ATOM 0 HG12 VAL A 39 -3.346 7.890 4.252 1.00 0.68 H new ATOM 0 HG13 VAL A 39 -4.881 7.477 5.053 1.00 0.68 H new ATOM 0 HG21 VAL A 39 -4.071 4.595 5.710 1.00 0.61 H new ATOM 0 HG22 VAL A 39 -5.655 4.975 4.993 1.00 0.61 H new ATOM 0 HG23 VAL A 39 -4.581 3.795 4.204 1.00 0.61 H new ATOM 581 N ASN A 40 -7.148 5.684 2.787 1.00 0.27 N ATOM 582 CA ASN A 40 -8.575 5.971 2.885 1.00 0.30 C ATOM 583 C ASN A 40 -9.254 5.093 3.935 1.00 0.29 C ATOM 584 O ASN A 40 -10.105 4.252 3.633 1.00 0.26 O ATOM 585 CB ASN A 40 -9.248 5.807 1.516 1.00 0.30 C ATOM 586 CG ASN A 40 -10.639 6.437 1.519 1.00 0.77 C ATOM 587 OD1 ASN A 40 -10.954 7.271 2.362 1.00 0.92 O ATOM 588 ND2 ASN A 40 -11.507 6.006 0.610 1.00 1.22 N ATOM 0 H ASN A 40 -6.959 4.684 2.716 1.00 0.27 H new ATOM 0 HA ASN A 40 -8.687 7.007 3.206 1.00 0.30 H new ATOM 0 HB2 ASN A 40 -8.634 6.273 0.745 1.00 0.30 H new ATOM 0 HB3 ASN A 40 -9.323 4.749 1.267 1.00 0.30 H new ATOM 0 HD21 ASN A 40 -12.460 6.369 0.602 1.00 1.22 H new ATOM 0 HD22 ASN A 40 -11.220 5.312 -0.080 1.00 1.22 H new ATOM 595 N LEU A 41 -8.904 5.313 5.203 1.00 0.35 N ATOM 596 CA LEU A 41 -9.482 4.553 6.305 1.00 0.38 C ATOM 597 C LEU A 41 -10.973 4.808 6.491 1.00 0.41 C ATOM 598 O LEU A 41 -11.654 3.979 7.086 1.00 0.43 O ATOM 599 CB LEU A 41 -8.727 4.811 7.607 1.00 0.51 C ATOM 600 CG LEU A 41 -7.251 4.408 7.515 1.00 0.55 C ATOM 601 CD1 LEU A 41 -6.661 4.438 8.924 1.00 0.70 C ATOM 602 CD2 LEU A 41 -7.077 3.003 6.920 1.00 0.51 C ATOM 0 H LEU A 41 -8.221 6.014 5.490 1.00 0.35 H new ATOM 0 HA LEU A 41 -9.375 3.502 6.037 1.00 0.38 H new ATOM 0 HB2 LEU A 41 -8.797 5.869 7.861 1.00 0.51 H new ATOM 0 HB3 LEU A 41 -9.203 4.257 8.416 1.00 0.51 H new ATOM 0 HG LEU A 41 -6.738 5.108 6.856 1.00 0.55 H new ATOM 0 HD11 LEU A 41 -5.609 4.154 8.884 1.00 0.70 H new ATOM 0 HD12 LEU A 41 -6.750 5.444 9.334 1.00 0.70 H new ATOM 0 HD13 LEU A 41 -7.202 3.737 9.560 1.00 0.70 H new ATOM 0 HD21 LEU A 41 -6.016 2.757 6.873 1.00 0.51 H new ATOM 0 HD22 LEU A 41 -7.591 2.276 7.549 1.00 0.51 H new ATOM 0 HD23 LEU A 41 -7.501 2.978 5.916 1.00 0.51 H new ATOM 614 N ALA A 42 -11.500 5.888 5.910 1.00 0.45 N ATOM 615 CA ALA A 42 -12.939 6.107 5.815 1.00 0.50 C ATOM 616 C ALA A 42 -13.629 4.905 5.162 1.00 0.48 C ATOM 617 O ALA A 42 -14.822 4.690 5.357 1.00 0.59 O ATOM 618 CB ALA A 42 -13.217 7.377 5.008 1.00 0.53 C ATOM 0 H ALA A 42 -10.940 6.632 5.494 1.00 0.45 H new ATOM 0 HA ALA A 42 -13.341 6.226 6.821 1.00 0.50 H new ATOM 0 HB1 ALA A 42 -14.293 7.536 4.940 1.00 0.53 H new ATOM 0 HB2 ALA A 42 -12.754 8.231 5.503 1.00 0.53 H new ATOM 0 HB3 ALA A 42 -12.802 7.269 4.006 1.00 0.53 H new ATOM 624 N THR A 43 -12.875 4.137 4.370 1.00 0.39 N ATOM 625 CA THR A 43 -13.336 2.951 3.676 1.00 0.38 C ATOM 626 C THR A 43 -12.419 1.760 4.003 1.00 0.32 C ATOM 627 O THR A 43 -12.410 0.778 3.267 1.00 0.31 O ATOM 628 CB THR A 43 -13.366 3.326 2.184 1.00 0.40 C ATOM 629 OG1 THR A 43 -14.030 4.569 2.032 1.00 0.48 O ATOM 630 CG2 THR A 43 -14.090 2.311 1.303 1.00 0.44 C ATOM 0 H THR A 43 -11.891 4.340 4.194 1.00 0.39 H new ATOM 0 HA THR A 43 -14.331 2.631 3.985 1.00 0.38 H new ATOM 0 HB THR A 43 -12.325 3.362 1.862 1.00 0.40 H new ATOM 0 HG1 THR A 43 -14.051 4.815 1.084 1.00 0.48 H new ATOM 0 HG21 THR A 43 -14.068 2.647 0.266 1.00 0.44 H new ATOM 0 HG22 THR A 43 -13.595 1.343 1.381 1.00 0.44 H new ATOM 0 HG23 THR A 43 -15.125 2.217 1.632 1.00 0.44 H new ATOM 638 N GLU A 44 -11.630 1.838 5.086 1.00 0.32 N ATOM 639 CA GLU A 44 -10.655 0.819 5.480 1.00 0.31 C ATOM 640 C GLU A 44 -9.818 0.336 4.286 1.00 0.28 C ATOM 641 O GLU A 44 -9.513 -0.849 4.160 1.00 0.33 O ATOM 642 CB GLU A 44 -11.362 -0.333 6.206 1.00 0.37 C ATOM 643 CG GLU A 44 -12.054 0.157 7.484 1.00 0.40 C ATOM 644 CD GLU A 44 -12.770 -0.986 8.188 1.00 1.23 C ATOM 645 OE1 GLU A 44 -13.797 -1.434 7.635 1.00 1.83 O ATOM 646 OE2 GLU A 44 -12.274 -1.392 9.261 1.00 2.48 O ATOM 0 H GLU A 44 -11.656 2.633 5.725 1.00 0.32 H new ATOM 0 HA GLU A 44 -9.948 1.268 6.177 1.00 0.31 H new ATOM 0 HB2 GLU A 44 -12.098 -0.787 5.542 1.00 0.37 H new ATOM 0 HB3 GLU A 44 -10.637 -1.108 6.456 1.00 0.37 H new ATOM 0 HG2 GLU A 44 -11.317 0.597 8.155 1.00 0.40 H new ATOM 0 HG3 GLU A 44 -12.769 0.942 7.237 1.00 0.40 H new ATOM 653 N THR A 45 -9.452 1.268 3.403 1.00 0.25 N ATOM 654 CA THR A 45 -8.860 0.978 2.112 1.00 0.25 C ATOM 655 C THR A 45 -7.706 1.942 1.919 1.00 0.22 C ATOM 656 O THR A 45 -7.678 3.017 2.516 1.00 0.22 O ATOM 657 CB THR A 45 -9.948 1.110 1.027 1.00 0.29 C ATOM 658 OG1 THR A 45 -10.859 0.040 1.156 1.00 0.49 O ATOM 659 CG2 THR A 45 -9.461 1.099 -0.427 1.00 0.29 C ATOM 0 H THR A 45 -9.565 2.266 3.578 1.00 0.25 H new ATOM 0 HA THR A 45 -8.471 -0.038 2.046 1.00 0.25 H new ATOM 0 HB THR A 45 -10.384 2.093 1.204 1.00 0.29 H new ATOM 0 HG1 THR A 45 -11.436 0.194 1.933 1.00 0.49 H new ATOM 0 HG21 THR A 45 -10.315 1.198 -1.097 1.00 0.29 H new ATOM 0 HG22 THR A 45 -8.775 1.931 -0.587 1.00 0.29 H new ATOM 0 HG23 THR A 45 -8.946 0.160 -0.631 1.00 0.29 H new ATOM 667 N VAL A 46 -6.736 1.549 1.106 1.00 0.22 N ATOM 668 CA VAL A 46 -5.635 2.405 0.719 1.00 0.20 C ATOM 669 C VAL A 46 -5.442 2.296 -0.783 1.00 0.20 C ATOM 670 O VAL A 46 -5.758 1.252 -1.360 1.00 0.25 O ATOM 671 CB VAL A 46 -4.399 2.006 1.527 1.00 0.30 C ATOM 672 CG1 VAL A 46 -4.001 0.537 1.320 1.00 0.43 C ATOM 673 CG2 VAL A 46 -3.194 2.878 1.183 1.00 0.27 C ATOM 0 H VAL A 46 -6.695 0.616 0.695 1.00 0.22 H new ATOM 0 HA VAL A 46 -5.833 3.454 0.939 1.00 0.20 H new ATOM 0 HB VAL A 46 -4.681 2.152 2.570 1.00 0.30 H new ATOM 0 HG11 VAL A 46 -3.118 0.312 1.918 1.00 0.43 H new ATOM 0 HG12 VAL A 46 -4.823 -0.109 1.628 1.00 0.43 H new ATOM 0 HG13 VAL A 46 -3.779 0.365 0.267 1.00 0.43 H new ATOM 0 HG21 VAL A 46 -2.336 2.564 1.777 1.00 0.27 H new ATOM 0 HG22 VAL A 46 -2.960 2.773 0.124 1.00 0.27 H new ATOM 0 HG23 VAL A 46 -3.425 3.920 1.402 1.00 0.27 H new ATOM 683 N ASN A 47 -4.960 3.377 -1.404 1.00 0.17 N ATOM 684 CA ASN A 47 -4.563 3.375 -2.796 1.00 0.21 C ATOM 685 C ASN A 47 -3.097 3.752 -2.885 1.00 0.19 C ATOM 686 O ASN A 47 -2.583 4.488 -2.044 1.00 0.29 O ATOM 687 CB ASN A 47 -5.472 4.271 -3.652 1.00 0.36 C ATOM 688 CG ASN A 47 -5.115 5.754 -3.587 1.00 1.31 C ATOM 689 OD1 ASN A 47 -5.758 6.523 -2.882 1.00 2.83 O ATOM 690 ND2 ASN A 47 -4.120 6.184 -4.361 1.00 1.04 N ATOM 0 H ASN A 47 -4.838 4.279 -0.943 1.00 0.17 H new ATOM 0 HA ASN A 47 -4.684 2.375 -3.211 1.00 0.21 H new ATOM 0 HB2 ASN A 47 -5.420 3.940 -4.689 1.00 0.36 H new ATOM 0 HB3 ASN A 47 -6.504 4.141 -3.327 1.00 0.36 H new ATOM 0 HD21 ASN A 47 -3.877 7.175 -4.376 1.00 1.04 H new ATOM 0 HD22 ASN A 47 -3.601 5.523 -4.938 1.00 1.04 H new ATOM 697 N VAL A 48 -2.424 3.233 -3.906 1.00 0.18 N ATOM 698 CA VAL A 48 -1.013 3.471 -4.128 1.00 0.22 C ATOM 699 C VAL A 48 -0.773 3.381 -5.631 1.00 0.23 C ATOM 700 O VAL A 48 -1.408 2.574 -6.312 1.00 0.22 O ATOM 701 CB VAL A 48 -0.162 2.530 -3.247 1.00 0.28 C ATOM 702 CG1 VAL A 48 -0.442 1.048 -3.506 1.00 0.30 C ATOM 703 CG2 VAL A 48 1.342 2.776 -3.408 1.00 0.38 C ATOM 0 H VAL A 48 -2.853 2.629 -4.607 1.00 0.18 H new ATOM 0 HA VAL A 48 -0.695 4.466 -3.815 1.00 0.22 H new ATOM 0 HB VAL A 48 -0.461 2.770 -2.227 1.00 0.28 H new ATOM 0 HG11 VAL A 48 0.187 0.440 -2.856 1.00 0.30 H new ATOM 0 HG12 VAL A 48 -1.491 0.834 -3.299 1.00 0.30 H new ATOM 0 HG13 VAL A 48 -0.222 0.813 -4.547 1.00 0.30 H new ATOM 0 HG21 VAL A 48 1.894 2.088 -2.767 1.00 0.38 H new ATOM 0 HG22 VAL A 48 1.628 2.612 -4.447 1.00 0.38 H new ATOM 0 HG23 VAL A 48 1.575 3.802 -3.125 1.00 0.38 H new ATOM 713 N ILE A 49 0.066 4.280 -6.144 1.00 0.30 N ATOM 714 CA ILE A 49 0.369 4.433 -7.554 1.00 0.29 C ATOM 715 C ILE A 49 1.783 3.920 -7.763 1.00 0.32 C ATOM 716 O ILE A 49 2.672 4.268 -6.984 1.00 0.50 O ATOM 717 CB ILE A 49 0.194 5.899 -7.999 1.00 0.31 C ATOM 718 CG1 ILE A 49 -1.107 6.496 -7.427 1.00 0.45 C ATOM 719 CG2 ILE A 49 0.201 5.975 -9.534 1.00 0.46 C ATOM 720 CD1 ILE A 49 -1.435 7.884 -7.986 1.00 0.88 C ATOM 0 H ILE A 49 0.571 4.946 -5.559 1.00 0.30 H new ATOM 0 HA ILE A 49 -0.320 3.858 -8.172 1.00 0.29 H new ATOM 0 HB ILE A 49 1.025 6.488 -7.611 1.00 0.31 H new ATOM 0 HG12 ILE A 49 -1.934 5.820 -7.643 1.00 0.45 H new ATOM 0 HG13 ILE A 49 -1.023 6.560 -6.342 1.00 0.45 H new ATOM 0 HG21 ILE A 49 0.077 7.012 -9.848 1.00 0.46 H new ATOM 0 HG22 ILE A 49 1.149 5.592 -9.913 1.00 0.46 H new ATOM 0 HG23 ILE A 49 -0.618 5.375 -9.932 1.00 0.46 H new ATOM 0 HD11 ILE A 49 -2.362 8.245 -7.542 1.00 0.88 H new ATOM 0 HD12 ILE A 49 -0.625 8.573 -7.747 1.00 0.88 H new ATOM 0 HD13 ILE A 49 -1.551 7.822 -9.068 1.00 0.88 H new ATOM 732 N TYR A 50 1.985 3.069 -8.771 1.00 0.25 N ATOM 733 CA TYR A 50 3.293 2.483 -9.037 1.00 0.26 C ATOM 734 C TYR A 50 3.449 2.090 -10.501 1.00 0.25 C ATOM 735 O TYR A 50 2.469 2.042 -11.247 1.00 0.27 O ATOM 736 CB TYR A 50 3.541 1.265 -8.134 1.00 0.29 C ATOM 737 CG TYR A 50 2.389 0.272 -8.096 1.00 0.29 C ATOM 738 CD1 TYR A 50 2.080 -0.507 -9.229 1.00 1.83 C ATOM 739 CD2 TYR A 50 1.629 0.117 -6.924 1.00 1.59 C ATOM 740 CE1 TYR A 50 1.076 -1.487 -9.164 1.00 1.83 C ATOM 741 CE2 TYR A 50 0.646 -0.885 -6.850 1.00 1.61 C ATOM 742 CZ TYR A 50 0.379 -1.697 -7.965 1.00 0.39 C ATOM 743 OH TYR A 50 -0.434 -2.785 -7.843 1.00 0.48 O ATOM 0 H TYR A 50 1.254 2.772 -9.417 1.00 0.25 H new ATOM 0 HA TYR A 50 4.038 3.246 -8.813 1.00 0.26 H new ATOM 0 HB2 TYR A 50 4.439 0.750 -8.476 1.00 0.29 H new ATOM 0 HB3 TYR A 50 3.740 1.613 -7.120 1.00 0.29 H new ATOM 0 HD1 TYR A 50 2.618 -0.350 -10.152 1.00 1.83 H new ATOM 0 HD2 TYR A 50 1.800 0.768 -6.080 1.00 1.59 H new ATOM 0 HE1 TYR A 50 0.841 -2.078 -10.037 1.00 1.83 H new ATOM 0 HE2 TYR A 50 0.094 -1.031 -5.933 1.00 1.61 H new ATOM 0 HH TYR A 50 -0.653 -2.925 -6.898 1.00 0.48 H new ATOM 753 N ASP A 51 4.693 1.785 -10.883 1.00 0.24 N ATOM 754 CA ASP A 51 5.068 1.403 -12.230 1.00 0.26 C ATOM 755 C ASP A 51 5.272 -0.113 -12.303 1.00 0.28 C ATOM 756 O ASP A 51 6.266 -0.604 -11.759 1.00 0.36 O ATOM 757 CB ASP A 51 6.358 2.149 -12.594 1.00 0.28 C ATOM 758 CG ASP A 51 6.584 2.181 -14.105 1.00 0.39 C ATOM 759 OD1 ASP A 51 5.617 2.507 -14.826 1.00 1.52 O ATOM 760 OD2 ASP A 51 7.717 1.874 -14.532 1.00 1.62 O ATOM 0 H ASP A 51 5.483 1.800 -10.238 1.00 0.24 H new ATOM 0 HA ASP A 51 4.282 1.667 -12.938 1.00 0.26 H new ATOM 0 HB2 ASP A 51 6.309 3.169 -12.211 1.00 0.28 H new ATOM 0 HB3 ASP A 51 7.207 1.667 -12.109 1.00 0.28 H new ATOM 765 N PRO A 52 4.407 -0.881 -12.993 1.00 0.30 N ATOM 766 CA PRO A 52 4.485 -2.338 -13.061 1.00 0.34 C ATOM 767 C PRO A 52 5.616 -2.830 -13.975 1.00 0.48 C ATOM 768 O PRO A 52 5.525 -3.915 -14.546 1.00 0.82 O ATOM 769 CB PRO A 52 3.099 -2.776 -13.545 1.00 0.43 C ATOM 770 CG PRO A 52 2.704 -1.634 -14.479 1.00 0.46 C ATOM 771 CD PRO A 52 3.280 -0.405 -13.776 1.00 0.33 C ATOM 0 HA PRO A 52 4.733 -2.775 -12.094 1.00 0.34 H new ATOM 0 HB2 PRO A 52 3.134 -3.733 -14.065 1.00 0.43 H new ATOM 0 HB3 PRO A 52 2.396 -2.887 -12.719 1.00 0.43 H new ATOM 0 HG2 PRO A 52 3.125 -1.763 -15.476 1.00 0.46 H new ATOM 0 HG3 PRO A 52 1.623 -1.563 -14.596 1.00 0.46 H new ATOM 0 HD2 PRO A 52 3.598 0.345 -14.500 1.00 0.33 H new ATOM 0 HD3 PRO A 52 2.532 0.065 -13.137 1.00 0.33 H new ATOM 779 N ALA A 53 6.699 -2.056 -14.081 1.00 0.34 N ATOM 780 CA ALA A 53 7.956 -2.471 -14.678 1.00 0.39 C ATOM 781 C ALA A 53 8.855 -2.949 -13.541 1.00 0.34 C ATOM 782 O ALA A 53 9.397 -4.050 -13.583 1.00 0.44 O ATOM 783 CB ALA A 53 8.573 -1.286 -15.428 1.00 0.43 C ATOM 0 H ALA A 53 6.718 -1.095 -13.741 1.00 0.34 H new ATOM 0 HA ALA A 53 7.820 -3.277 -15.399 1.00 0.39 H new ATOM 0 HB1 ALA A 53 9.517 -1.592 -15.878 1.00 0.43 H new ATOM 0 HB2 ALA A 53 7.889 -0.954 -16.209 1.00 0.43 H new ATOM 0 HB3 ALA A 53 8.752 -0.468 -14.731 1.00 0.43 H new ATOM 789 N GLU A 54 8.965 -2.113 -12.506 1.00 0.27 N ATOM 790 CA GLU A 54 9.658 -2.418 -11.268 1.00 0.28 C ATOM 791 C GLU A 54 8.709 -3.117 -10.286 1.00 0.37 C ATOM 792 O GLU A 54 9.071 -4.103 -9.646 1.00 0.57 O ATOM 793 CB GLU A 54 10.168 -1.096 -10.675 1.00 0.31 C ATOM 794 CG GLU A 54 11.201 -0.414 -11.588 1.00 0.38 C ATOM 795 CD GLU A 54 12.421 0.070 -10.809 1.00 1.40 C ATOM 796 OE1 GLU A 54 12.291 1.107 -10.124 1.00 2.65 O ATOM 797 OE2 GLU A 54 13.465 -0.610 -10.917 1.00 2.57 O ATOM 0 H GLU A 54 8.559 -1.177 -12.514 1.00 0.27 H new ATOM 0 HA GLU A 54 10.494 -3.091 -11.457 1.00 0.28 H new ATOM 0 HB2 GLU A 54 9.326 -0.423 -10.514 1.00 0.31 H new ATOM 0 HB3 GLU A 54 10.616 -1.285 -9.699 1.00 0.31 H new ATOM 0 HG2 GLU A 54 11.519 -1.113 -12.362 1.00 0.38 H new ATOM 0 HG3 GLU A 54 10.735 0.431 -12.094 1.00 0.38 H new ATOM 804 N THR A 55 7.505 -2.557 -10.146 1.00 0.33 N ATOM 805 CA THR A 55 6.729 -2.573 -8.915 1.00 0.25 C ATOM 806 C THR A 55 5.233 -2.769 -9.032 1.00 0.27 C ATOM 807 O THR A 55 4.556 -2.105 -9.808 1.00 0.48 O ATOM 808 CB THR A 55 7.062 -1.311 -8.147 1.00 0.37 C ATOM 809 OG1 THR A 55 8.439 -1.449 -7.904 1.00 0.68 O ATOM 810 CG2 THR A 55 6.454 -1.219 -6.760 1.00 0.47 C ATOM 0 H THR A 55 7.035 -2.069 -10.909 1.00 0.33 H new ATOM 0 HA THR A 55 7.027 -3.479 -8.388 1.00 0.25 H new ATOM 0 HB THR A 55 6.708 -0.453 -8.718 1.00 0.37 H new ATOM 0 HG1 THR A 55 8.812 -0.583 -7.637 1.00 0.68 H new ATOM 0 HG21 THR A 55 6.752 -0.280 -6.294 1.00 0.47 H new ATOM 0 HG22 THR A 55 5.367 -1.258 -6.836 1.00 0.47 H new ATOM 0 HG23 THR A 55 6.805 -2.053 -6.153 1.00 0.47 H new ATOM 818 N GLY A 56 4.711 -3.619 -8.148 1.00 0.29 N ATOM 819 CA GLY A 56 3.304 -3.695 -7.867 1.00 0.48 C ATOM 820 C GLY A 56 3.081 -4.636 -6.693 1.00 0.30 C ATOM 821 O GLY A 56 4.007 -4.945 -5.936 1.00 0.24 O ATOM 0 H GLY A 56 5.273 -4.277 -7.607 1.00 0.29 H new ATOM 0 HA2 GLY A 56 2.913 -2.704 -7.634 1.00 0.48 H new ATOM 0 HA3 GLY A 56 2.764 -4.053 -8.744 1.00 0.48 H new ATOM 825 N THR A 57 1.836 -5.093 -6.584 1.00 0.28 N ATOM 826 CA THR A 57 1.296 -5.976 -5.562 1.00 0.24 C ATOM 827 C THR A 57 2.292 -7.069 -5.146 1.00 0.21 C ATOM 828 O THR A 57 2.488 -7.290 -3.954 1.00 0.22 O ATOM 829 CB THR A 57 -0.103 -6.461 -5.991 1.00 0.31 C ATOM 830 OG1 THR A 57 -0.542 -7.518 -5.177 1.00 0.54 O ATOM 831 CG2 THR A 57 -0.256 -6.831 -7.472 1.00 0.37 C ATOM 0 H THR A 57 1.123 -4.832 -7.266 1.00 0.28 H new ATOM 0 HA THR A 57 1.149 -5.427 -4.632 1.00 0.24 H new ATOM 0 HB THR A 57 -0.740 -5.587 -5.853 1.00 0.31 H new ATOM 0 HG1 THR A 57 -1.432 -7.807 -5.468 1.00 0.54 H new ATOM 0 HG21 THR A 57 -1.278 -7.158 -7.662 1.00 0.37 H new ATOM 0 HG22 THR A 57 -0.033 -5.961 -8.089 1.00 0.37 H new ATOM 0 HG23 THR A 57 0.435 -7.637 -7.719 1.00 0.37 H new ATOM 839 N ALA A 58 2.976 -7.693 -6.112 1.00 0.24 N ATOM 840 CA ALA A 58 4.039 -8.662 -5.859 1.00 0.24 C ATOM 841 C ALA A 58 5.036 -8.184 -4.793 1.00 0.22 C ATOM 842 O ALA A 58 5.268 -8.871 -3.801 1.00 0.26 O ATOM 843 CB ALA A 58 4.778 -8.957 -7.171 1.00 0.29 C ATOM 0 H ALA A 58 2.801 -7.534 -7.104 1.00 0.24 H new ATOM 0 HA ALA A 58 3.573 -9.568 -5.472 1.00 0.24 H new ATOM 0 HB1 ALA A 58 5.573 -9.680 -6.986 1.00 0.29 H new ATOM 0 HB2 ALA A 58 4.077 -9.366 -7.899 1.00 0.29 H new ATOM 0 HB3 ALA A 58 5.210 -8.035 -7.561 1.00 0.29 H new ATOM 849 N ALA A 59 5.658 -7.024 -5.020 1.00 0.18 N ATOM 850 CA ALA A 59 6.648 -6.477 -4.099 1.00 0.17 C ATOM 851 C ALA A 59 5.944 -5.943 -2.863 1.00 0.17 C ATOM 852 O ALA A 59 6.449 -6.021 -1.742 1.00 0.19 O ATOM 853 CB ALA A 59 7.458 -5.379 -4.795 1.00 0.18 C ATOM 0 H ALA A 59 5.489 -6.444 -5.842 1.00 0.18 H new ATOM 0 HA ALA A 59 7.341 -7.260 -3.791 1.00 0.17 H new ATOM 0 HB1 ALA A 59 8.195 -4.975 -4.101 1.00 0.18 H new ATOM 0 HB2 ALA A 59 7.968 -5.798 -5.663 1.00 0.18 H new ATOM 0 HB3 ALA A 59 6.788 -4.582 -5.117 1.00 0.18 H new ATOM 859 N ILE A 60 4.776 -5.351 -3.106 1.00 0.18 N ATOM 860 CA ILE A 60 4.040 -4.631 -2.105 1.00 0.18 C ATOM 861 C ILE A 60 3.664 -5.581 -0.974 1.00 0.17 C ATOM 862 O ILE A 60 4.125 -5.349 0.137 1.00 0.23 O ATOM 863 CB ILE A 60 2.904 -3.846 -2.791 1.00 0.25 C ATOM 864 CG1 ILE A 60 3.411 -2.427 -3.060 1.00 0.34 C ATOM 865 CG2 ILE A 60 1.596 -3.794 -1.996 1.00 0.30 C ATOM 866 CD1 ILE A 60 2.691 -1.724 -4.212 1.00 0.76 C ATOM 0 H ILE A 60 4.321 -5.366 -4.019 1.00 0.18 H new ATOM 0 HA ILE A 60 4.629 -3.862 -1.605 1.00 0.18 H new ATOM 0 HB ILE A 60 2.654 -4.374 -3.711 1.00 0.25 H new ATOM 0 HG12 ILE A 60 3.296 -1.832 -2.154 1.00 0.34 H new ATOM 0 HG13 ILE A 60 4.478 -2.468 -3.281 1.00 0.34 H new ATOM 0 HG21 ILE A 60 0.854 -3.222 -2.553 1.00 0.30 H new ATOM 0 HG22 ILE A 60 1.228 -4.807 -1.835 1.00 0.30 H new ATOM 0 HG23 ILE A 60 1.774 -3.315 -1.033 1.00 0.30 H new ATOM 0 HD11 ILE A 60 3.104 -0.724 -4.343 1.00 0.76 H new ATOM 0 HD12 ILE A 60 2.828 -2.296 -5.130 1.00 0.76 H new ATOM 0 HD13 ILE A 60 1.627 -1.650 -3.985 1.00 0.76 H new ATOM 878 N GLN A 61 2.914 -6.662 -1.226 1.00 0.17 N ATOM 879 CA GLN A 61 2.534 -7.603 -0.168 1.00 0.18 C ATOM 880 C GLN A 61 3.748 -7.990 0.678 1.00 0.17 C ATOM 881 O GLN A 61 3.703 -7.913 1.903 1.00 0.19 O ATOM 882 CB GLN A 61 1.917 -8.888 -0.736 1.00 0.24 C ATOM 883 CG GLN A 61 0.385 -8.930 -0.731 1.00 0.34 C ATOM 884 CD GLN A 61 -0.230 -8.347 -1.987 1.00 0.41 C ATOM 885 OE1 GLN A 61 -0.029 -7.057 -2.203 1.00 0.80 O flip ATOM 886 NE2 GLN A 61 -0.873 -9.055 -2.753 1.00 0.32 N flip ATOM 0 H GLN A 61 2.560 -6.905 -2.151 1.00 0.17 H new ATOM 0 HA GLN A 61 1.792 -7.092 0.446 1.00 0.18 H new ATOM 0 HB2 GLN A 61 2.265 -9.018 -1.761 1.00 0.24 H new ATOM 0 HB3 GLN A 61 2.290 -9.736 -0.162 1.00 0.24 H new ATOM 0 HG2 GLN A 61 0.056 -9.963 -0.619 1.00 0.34 H new ATOM 0 HG3 GLN A 61 0.015 -8.382 0.136 1.00 0.34 H new ATOM 0 HE21 GLN A 61 -1.002 -10.045 -2.545 1.00 0.32 H new ATOM 0 HE22 GLN A 61 -1.279 -8.654 -3.598 1.00 0.32 H new ATOM 895 N GLU A 62 4.823 -8.393 0.001 1.00 0.17 N ATOM 896 CA GLU A 62 6.093 -8.740 0.616 1.00 0.20 C ATOM 897 C GLU A 62 6.516 -7.719 1.669 1.00 0.21 C ATOM 898 O GLU A 62 6.805 -8.066 2.815 1.00 0.28 O ATOM 899 CB GLU A 62 7.152 -8.893 -0.495 1.00 0.25 C ATOM 900 CG GLU A 62 8.010 -10.153 -0.356 1.00 0.38 C ATOM 901 CD GLU A 62 8.994 -10.049 0.803 1.00 1.11 C ATOM 902 OE1 GLU A 62 9.529 -8.933 0.990 1.00 2.08 O ATOM 903 OE2 GLU A 62 9.221 -11.073 1.478 1.00 2.39 O ATOM 0 H GLU A 62 4.830 -8.488 -1.015 1.00 0.17 H new ATOM 0 HA GLU A 62 5.988 -9.686 1.147 1.00 0.20 H new ATOM 0 HB2 GLU A 62 6.651 -8.910 -1.463 1.00 0.25 H new ATOM 0 HB3 GLU A 62 7.802 -8.018 -0.488 1.00 0.25 H new ATOM 0 HG2 GLU A 62 7.363 -11.017 -0.206 1.00 0.38 H new ATOM 0 HG3 GLU A 62 8.558 -10.322 -1.283 1.00 0.38 H new ATOM 910 N LYS A 63 6.540 -6.440 1.297 1.00 0.19 N ATOM 911 CA LYS A 63 6.880 -5.415 2.257 1.00 0.20 C ATOM 912 C LYS A 63 5.773 -5.233 3.292 1.00 0.20 C ATOM 913 O LYS A 63 6.083 -5.129 4.477 1.00 0.22 O ATOM 914 CB LYS A 63 7.286 -4.127 1.537 1.00 0.20 C ATOM 915 CG LYS A 63 8.776 -3.847 1.781 1.00 0.25 C ATOM 916 CD LYS A 63 9.661 -4.942 1.152 1.00 0.34 C ATOM 917 CE LYS A 63 10.529 -5.671 2.192 1.00 0.86 C ATOM 918 NZ LYS A 63 11.039 -6.955 1.671 1.00 2.02 N ATOM 0 H LYS A 63 6.332 -6.103 0.357 1.00 0.19 H new ATOM 0 HA LYS A 63 7.752 -5.730 2.830 1.00 0.20 H new ATOM 0 HB2 LYS A 63 7.094 -4.220 0.468 1.00 0.20 H new ATOM 0 HB3 LYS A 63 6.685 -3.292 1.898 1.00 0.20 H new ATOM 0 HG2 LYS A 63 9.040 -2.877 1.360 1.00 0.25 H new ATOM 0 HG3 LYS A 63 8.967 -3.792 2.853 1.00 0.25 H new ATOM 0 HD2 LYS A 63 9.027 -5.667 0.641 1.00 0.34 H new ATOM 0 HD3 LYS A 63 10.306 -4.493 0.396 1.00 0.34 H new ATOM 0 HE2 LYS A 63 11.367 -5.035 2.477 1.00 0.86 H new ATOM 0 HE3 LYS A 63 9.944 -5.850 3.094 1.00 0.86 H new ATOM 0 HZ1 LYS A 63 11.548 -7.458 2.425 1.00 2.02 H new ATOM 0 HZ2 LYS A 63 10.242 -7.538 1.343 1.00 2.02 H new ATOM 0 HZ3 LYS A 63 11.686 -6.775 0.877 1.00 2.02 H new ATOM 932 N ILE A 64 4.503 -5.201 2.882 1.00 0.19 N ATOM 933 CA ILE A 64 3.385 -4.993 3.780 1.00 0.19 C ATOM 934 C ILE A 64 3.448 -5.992 4.952 1.00 0.19 C ATOM 935 O ILE A 64 3.327 -5.598 6.116 1.00 0.22 O ATOM 936 CB ILE A 64 2.045 -5.064 3.022 1.00 0.18 C ATOM 937 CG1 ILE A 64 1.843 -3.957 1.981 1.00 0.22 C ATOM 938 CG2 ILE A 64 0.906 -4.969 4.040 1.00 0.24 C ATOM 939 CD1 ILE A 64 1.973 -2.580 2.602 1.00 0.57 C ATOM 0 H ILE A 64 4.228 -5.321 1.907 1.00 0.19 H new ATOM 0 HA ILE A 64 3.453 -3.990 4.201 1.00 0.19 H new ATOM 0 HB ILE A 64 2.052 -6.009 2.478 1.00 0.18 H new ATOM 0 HG12 ILE A 64 2.577 -4.068 1.183 1.00 0.22 H new ATOM 0 HG13 ILE A 64 0.858 -4.060 1.525 1.00 0.22 H new ATOM 0 HG21 ILE A 64 -0.051 -5.018 3.521 1.00 0.24 H new ATOM 0 HG22 ILE A 64 0.979 -5.797 4.745 1.00 0.24 H new ATOM 0 HG23 ILE A 64 0.978 -4.025 4.580 1.00 0.24 H new ATOM 0 HD11 ILE A 64 1.824 -1.820 1.835 1.00 0.57 H new ATOM 0 HD12 ILE A 64 1.222 -2.460 3.383 1.00 0.57 H new ATOM 0 HD13 ILE A 64 2.967 -2.469 3.035 1.00 0.57 H new ATOM 951 N GLU A 65 3.714 -7.269 4.653 1.00 0.18 N ATOM 952 CA GLU A 65 3.940 -8.282 5.675 1.00 0.20 C ATOM 953 C GLU A 65 4.961 -7.789 6.709 1.00 0.22 C ATOM 954 O GLU A 65 4.730 -7.872 7.913 1.00 0.26 O ATOM 955 CB GLU A 65 4.386 -9.576 4.983 1.00 0.21 C ATOM 956 CG GLU A 65 3.194 -10.374 4.436 1.00 0.23 C ATOM 957 CD GLU A 65 2.661 -11.357 5.472 1.00 0.31 C ATOM 958 OE1 GLU A 65 3.350 -12.378 5.680 1.00 1.62 O ATOM 959 OE2 GLU A 65 1.584 -11.068 6.038 1.00 1.44 O ATOM 0 H GLU A 65 3.777 -7.622 3.698 1.00 0.18 H new ATOM 0 HA GLU A 65 3.020 -8.481 6.225 1.00 0.20 H new ATOM 0 HB2 GLU A 65 5.067 -9.335 4.166 1.00 0.21 H new ATOM 0 HB3 GLU A 65 4.942 -10.192 5.690 1.00 0.21 H new ATOM 0 HG2 GLU A 65 2.400 -9.688 4.140 1.00 0.23 H new ATOM 0 HG3 GLU A 65 3.497 -10.916 3.540 1.00 0.23 H new ATOM 966 N LYS A 66 6.087 -7.234 6.253 1.00 0.22 N ATOM 967 CA LYS A 66 7.140 -6.725 7.115 1.00 0.25 C ATOM 968 C LYS A 66 6.777 -5.433 7.839 1.00 0.24 C ATOM 969 O LYS A 66 7.216 -5.234 8.969 1.00 0.30 O ATOM 970 CB LYS A 66 8.433 -6.592 6.319 1.00 0.33 C ATOM 971 CG LYS A 66 9.666 -6.683 7.234 1.00 0.65 C ATOM 972 CD LYS A 66 10.903 -7.160 6.461 1.00 1.37 C ATOM 973 CE LYS A 66 10.964 -8.693 6.340 1.00 1.87 C ATOM 974 NZ LYS A 66 11.351 -9.348 7.608 1.00 2.97 N ATOM 0 H LYS A 66 6.289 -7.127 5.259 1.00 0.22 H new ATOM 0 HA LYS A 66 7.283 -7.453 7.914 1.00 0.25 H new ATOM 0 HB2 LYS A 66 8.480 -7.377 5.564 1.00 0.33 H new ATOM 0 HB3 LYS A 66 8.440 -5.639 5.790 1.00 0.33 H new ATOM 0 HG2 LYS A 66 9.866 -5.707 7.676 1.00 0.65 H new ATOM 0 HG3 LYS A 66 9.461 -7.369 8.056 1.00 0.65 H new ATOM 0 HD2 LYS A 66 10.897 -6.720 5.464 1.00 1.37 H new ATOM 0 HD3 LYS A 66 11.802 -6.802 6.963 1.00 1.37 H new ATOM 0 HE2 LYS A 66 9.991 -9.068 6.024 1.00 1.87 H new ATOM 0 HE3 LYS A 66 11.678 -8.964 5.562 1.00 1.87 H new ATOM 0 HZ1 LYS A 66 11.443 -10.373 7.455 1.00 2.97 H new ATOM 0 HZ2 LYS A 66 12.261 -8.963 7.934 1.00 2.97 H new ATOM 0 HZ3 LYS A 66 10.622 -9.170 8.328 1.00 2.97 H new ATOM 988 N LEU A 67 5.978 -4.560 7.215 1.00 0.21 N ATOM 989 CA LEU A 67 5.347 -3.457 7.924 1.00 0.22 C ATOM 990 C LEU A 67 4.554 -3.985 9.128 1.00 0.22 C ATOM 991 O LEU A 67 4.354 -3.251 10.092 1.00 0.24 O ATOM 992 CB LEU A 67 4.454 -2.653 6.964 1.00 0.22 C ATOM 993 CG LEU A 67 5.164 -1.566 6.147 1.00 0.30 C ATOM 994 CD1 LEU A 67 5.713 -0.462 7.052 1.00 0.89 C ATOM 995 CD2 LEU A 67 6.265 -2.066 5.210 1.00 0.56 C ATOM 0 H LEU A 67 5.757 -4.602 6.220 1.00 0.21 H new ATOM 0 HA LEU A 67 6.117 -2.785 8.304 1.00 0.22 H new ATOM 0 HB2 LEU A 67 3.978 -3.348 6.273 1.00 0.22 H new ATOM 0 HB3 LEU A 67 3.659 -2.184 7.544 1.00 0.22 H new ATOM 0 HG LEU A 67 4.383 -1.168 5.498 1.00 0.30 H new ATOM 0 HD11 LEU A 67 6.210 0.293 6.444 1.00 0.89 H new ATOM 0 HD12 LEU A 67 4.893 -0.002 7.603 1.00 0.89 H new ATOM 0 HD13 LEU A 67 6.428 -0.890 7.755 1.00 0.89 H new ATOM 0 HD21 LEU A 67 6.703 -1.221 4.680 1.00 0.56 H new ATOM 0 HD22 LEU A 67 7.037 -2.569 5.792 1.00 0.56 H new ATOM 0 HD23 LEU A 67 5.840 -2.765 4.490 1.00 0.56 H new ATOM 1007 N GLY A 68 4.126 -5.251 9.083 1.00 0.23 N ATOM 1008 CA GLY A 68 3.478 -5.939 10.186 1.00 0.23 C ATOM 1009 C GLY A 68 1.973 -5.965 9.974 1.00 0.23 C ATOM 1010 O GLY A 68 1.215 -5.965 10.942 1.00 0.27 O ATOM 0 H GLY A 68 4.227 -5.834 8.252 1.00 0.23 H new ATOM 0 HA2 GLY A 68 3.860 -6.957 10.264 1.00 0.23 H new ATOM 0 HA3 GLY A 68 3.712 -5.438 11.125 1.00 0.23 H new ATOM 1014 N TYR A 69 1.539 -5.963 8.710 1.00 0.21 N ATOM 1015 CA TYR A 69 0.128 -5.984 8.355 1.00 0.25 C ATOM 1016 C TYR A 69 -0.013 -6.895 7.152 1.00 0.24 C ATOM 1017 O TYR A 69 0.969 -7.145 6.464 1.00 0.26 O ATOM 1018 CB TYR A 69 -0.353 -4.568 8.014 1.00 0.29 C ATOM 1019 CG TYR A 69 -0.183 -3.573 9.143 1.00 0.29 C ATOM 1020 CD1 TYR A 69 1.078 -3.002 9.379 1.00 1.56 C ATOM 1021 CD2 TYR A 69 -1.272 -3.217 9.957 1.00 1.62 C ATOM 1022 CE1 TYR A 69 1.262 -2.104 10.440 1.00 1.54 C ATOM 1023 CE2 TYR A 69 -1.095 -2.293 11.002 1.00 1.66 C ATOM 1024 CZ TYR A 69 0.174 -1.745 11.250 1.00 0.41 C ATOM 1025 OH TYR A 69 0.338 -0.830 12.248 1.00 0.54 O ATOM 0 H TYR A 69 2.165 -5.947 7.905 1.00 0.21 H new ATOM 0 HA TYR A 69 -0.478 -6.346 9.186 1.00 0.25 H new ATOM 0 HB2 TYR A 69 0.194 -4.210 7.142 1.00 0.29 H new ATOM 0 HB3 TYR A 69 -1.406 -4.610 7.735 1.00 0.29 H new ATOM 0 HD1 TYR A 69 1.911 -3.256 8.740 1.00 1.56 H new ATOM 0 HD2 TYR A 69 -2.244 -3.653 9.780 1.00 1.62 H new ATOM 0 HE1 TYR A 69 2.240 -1.689 10.634 1.00 1.54 H new ATOM 0 HE2 TYR A 69 -1.936 -2.004 11.615 1.00 1.66 H new ATOM 0 HH TYR A 69 -0.515 -0.695 12.712 1.00 0.54 H new ATOM 1035 N HIS A 70 -1.228 -7.358 6.872 1.00 0.34 N ATOM 1036 CA HIS A 70 -1.515 -8.064 5.641 1.00 0.34 C ATOM 1037 C HIS A 70 -2.468 -7.171 4.853 1.00 0.30 C ATOM 1038 O HIS A 70 -3.439 -6.652 5.406 1.00 0.35 O ATOM 1039 CB HIS A 70 -2.042 -9.480 5.942 1.00 0.52 C ATOM 1040 CG HIS A 70 -3.391 -9.801 5.355 1.00 1.63 C ATOM 1041 ND1 HIS A 70 -3.740 -9.684 4.029 1.00 3.26 N ATOM 1042 CD2 HIS A 70 -4.541 -10.015 6.066 1.00 1.90 C ATOM 1043 CE1 HIS A 70 -5.073 -9.776 3.961 1.00 4.05 C ATOM 1044 NE2 HIS A 70 -5.612 -9.983 5.172 1.00 3.20 N ATOM 0 H HIS A 70 -2.032 -7.252 7.491 1.00 0.34 H new ATOM 0 HA HIS A 70 -0.629 -8.241 5.031 1.00 0.34 H new ATOM 0 HB2 HIS A 70 -1.319 -10.206 5.569 1.00 0.52 H new ATOM 0 HB3 HIS A 70 -2.094 -9.609 7.023 1.00 0.52 H new ATOM 0 HD1 HIS A 70 -3.102 -9.552 3.245 1.00 3.26 H new ATOM 0 HD2 HIS A 70 -4.608 -10.180 7.131 1.00 1.90 H new ATOM 0 HE1 HIS A 70 -5.643 -9.694 3.047 1.00 4.05 H new ATOM 1052 N VAL A 71 -2.181 -7.001 3.562 1.00 0.29 N ATOM 1053 CA VAL A 71 -3.082 -6.346 2.618 1.00 0.26 C ATOM 1054 C VAL A 71 -3.824 -7.400 1.785 1.00 0.33 C ATOM 1055 O VAL A 71 -3.269 -8.477 1.558 1.00 0.45 O ATOM 1056 CB VAL A 71 -2.291 -5.324 1.784 1.00 0.32 C ATOM 1057 CG1 VAL A 71 -1.450 -5.965 0.682 1.00 0.45 C ATOM 1058 CG2 VAL A 71 -3.220 -4.291 1.169 1.00 0.47 C ATOM 0 H VAL A 71 -1.308 -7.318 3.140 1.00 0.29 H new ATOM 0 HA VAL A 71 -3.855 -5.784 3.141 1.00 0.26 H new ATOM 0 HB VAL A 71 -1.605 -4.842 2.481 1.00 0.32 H new ATOM 0 HG11 VAL A 71 -0.918 -5.189 0.132 1.00 0.45 H new ATOM 0 HG12 VAL A 71 -0.731 -6.653 1.127 1.00 0.45 H new ATOM 0 HG13 VAL A 71 -2.100 -6.512 -0.000 1.00 0.45 H new ATOM 0 HG21 VAL A 71 -2.637 -3.580 0.584 1.00 0.47 H new ATOM 0 HG22 VAL A 71 -3.940 -4.790 0.520 1.00 0.47 H new ATOM 0 HG23 VAL A 71 -3.750 -3.762 1.961 1.00 0.47 H new ATOM 1068 N VAL A 72 -5.066 -7.126 1.363 1.00 0.31 N ATOM 1069 CA VAL A 72 -5.765 -7.938 0.356 1.00 0.56 C ATOM 1070 C VAL A 72 -5.608 -7.301 -1.017 1.00 0.84 C ATOM 1071 O VAL A 72 -5.204 -6.152 -1.129 1.00 1.45 O ATOM 1072 CB VAL A 72 -7.261 -8.177 0.677 1.00 0.84 C ATOM 1073 CG1 VAL A 72 -7.551 -9.506 1.381 1.00 1.18 C ATOM 1074 CG2 VAL A 72 -7.902 -7.050 1.482 1.00 0.92 C ATOM 0 H VAL A 72 -5.614 -6.338 1.709 1.00 0.31 H new ATOM 0 HA VAL A 72 -5.298 -8.923 0.368 1.00 0.56 H new ATOM 0 HB VAL A 72 -7.714 -8.209 -0.314 1.00 0.84 H new ATOM 0 HG11 VAL A 72 -8.621 -9.593 1.568 1.00 1.18 H new ATOM 0 HG12 VAL A 72 -7.226 -10.332 0.748 1.00 1.18 H new ATOM 0 HG13 VAL A 72 -7.013 -9.541 2.328 1.00 1.18 H new ATOM 0 HG21 VAL A 72 -8.949 -7.287 1.669 1.00 0.92 H new ATOM 0 HG22 VAL A 72 -7.380 -6.939 2.432 1.00 0.92 H new ATOM 0 HG23 VAL A 72 -7.835 -6.118 0.920 1.00 0.92 H new