USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 134:sc= 0.445 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.409 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= -0.0146 X(o=-0.015,f=-0.015) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 1.06 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0292 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 166:sc= 1.27 (180deg=1.22) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= 0.648 (180deg=-1.07!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -66:sc= 0.0148 USER MOD Single : A 20 SER OG : rot -94:sc= 0.163 USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 1.11 (180deg=0.956) USER MOD Single : A 29 LYS NZ :NH3+ -144:sc= 0.279 (180deg=0.00258) USER MOD Single : A 31 GLN : amide:sc= -0.149 X(o=-0.15,f=-0.54) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= -0.0331 (180deg=-0.172) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 41 GLN : amide:sc= 1.24 K(o=1.2,f=-0.61) USER MOD Single : A 48 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0249) USER MOD Single : A 49 GLN : amide:sc= 0.622 K(o=0.62,f=-4!) USER MOD Single : A 59 TYR OH : rot 110:sc= 0.043 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.461 K(o=-0.46,f=-1.2) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= -0.0928 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc=-0.00227 X(o=-0.0023,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.368 4.584 -2.098 1.00 9.67 N ATOM 2 CA MET A 1 -12.893 4.552 -0.696 1.00 10.38 C ATOM 3 C MET A 1 -11.494 5.045 -0.557 1.00 9.62 C ATOM 4 O MET A 1 -10.629 4.649 -1.337 1.00 9.62 O ATOM 5 CB MET A 1 -13.078 3.101 -0.220 1.00 13.77 C ATOM 6 CG MET A 1 -12.957 2.789 1.273 1.00 16.29 C ATOM 7 SD MET A 1 -11.291 2.438 1.911 1.00 17.17 S ATOM 8 CE MET A 1 -11.512 0.657 2.184 1.00 16.11 C ATOM 0 H1 MET A 1 -14.239 4.022 -2.182 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.562 5.567 -2.376 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.637 4.186 -2.721 1.00 9.67 H new ATOM 0 HA MET A 1 -13.467 5.233 -0.068 1.00 10.38 H new ATOM 0 HB2 MET A 1 -14.064 2.771 -0.546 1.00 13.77 H new ATOM 0 HB3 MET A 1 -12.346 2.487 -0.745 1.00 13.77 H new ATOM 0 HG2 MET A 1 -13.362 3.634 1.830 1.00 16.29 H new ATOM 0 HG3 MET A 1 -13.591 1.930 1.492 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.590 0.233 2.582 1.00 16.11 H new ATOM 0 HE2 MET A 1 -12.322 0.496 2.895 1.00 16.11 H new ATOM 0 HE3 MET A 1 -11.756 0.172 1.239 1.00 16.11 H new ATOM 20 N GLN A 2 -11.226 5.991 0.360 1.00 9.27 N ATOM 21 CA GLN A 2 -9.942 6.578 0.588 1.00 9.07 C ATOM 22 C GLN A 2 -9.197 5.705 1.538 1.00 8.72 C ATOM 23 O GLN A 2 -9.623 5.556 2.682 1.00 8.22 O ATOM 24 CB GLN A 2 -10.036 7.959 1.259 1.00 14.46 C ATOM 25 CG GLN A 2 -10.885 8.877 0.378 1.00 17.01 C ATOM 26 CD GLN A 2 -11.067 10.216 1.079 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.571 10.272 2.199 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.725 11.370 0.447 1.00 19.49 N ATOM 0 H GLN A 2 -11.946 6.367 0.977 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.455 6.683 -0.382 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.482 7.868 2.249 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.040 8.381 1.395 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.402 9.022 -0.588 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.855 8.420 0.184 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.306 11.338 -0.482 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.887 12.268 0.902 1.00 19.49 H new ATOM 37 N ILE A 3 -7.994 5.193 1.221 1.00 5.87 N ATOM 38 CA ILE A 3 -7.051 4.896 2.253 1.00 5.07 C ATOM 39 C ILE A 3 -5.959 5.910 2.245 1.00 4.01 C ATOM 40 O ILE A 3 -5.715 6.624 1.273 1.00 4.61 O ATOM 41 CB ILE A 3 -6.498 3.501 2.231 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.700 3.201 0.951 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.730 2.589 2.350 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.065 1.811 0.965 1.00 10.83 C ATOM 0 H ILE A 3 -7.679 4.989 0.273 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.608 4.948 3.189 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.785 3.346 3.041 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.360 3.286 0.088 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.919 3.952 0.830 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.413 1.546 2.342 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.252 2.802 3.283 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.400 2.771 1.510 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.514 1.653 0.038 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.382 1.732 1.811 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.845 1.055 1.057 1.00 10.83 H new ATOM 56 N PHE A 4 -5.254 5.973 3.388 1.00 4.55 N ATOM 57 CA PHE A 4 -4.204 6.941 3.471 1.00 4.68 C ATOM 58 C PHE A 4 -2.995 6.074 3.564 1.00 5.30 C ATOM 59 O PHE A 4 -2.879 5.158 4.376 1.00 5.58 O ATOM 60 CB PHE A 4 -4.404 7.742 4.768 1.00 4.83 C ATOM 61 CG PHE A 4 -5.665 8.535 4.813 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.064 9.223 3.691 1.00 6.69 C ATOM 63 CD2 PHE A 4 -6.287 8.734 6.023 1.00 8.34 C ATOM 64 CE1 PHE A 4 -7.163 10.047 3.746 1.00 9.10 C ATOM 65 CE2 PHE A 4 -7.369 9.582 6.059 1.00 10.61 C ATOM 66 CZ PHE A 4 -7.808 10.254 4.943 1.00 8.90 C ATOM 0 H PHE A 4 -5.397 5.390 4.213 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.153 7.655 2.649 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.392 7.052 5.612 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.559 8.418 4.897 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.514 9.116 2.767 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -5.937 8.240 6.917 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -7.520 10.532 2.849 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -7.891 9.725 6.994 1.00 10.61 H new ATOM 0 HZ PHE A 4 -8.645 10.933 5.005 1.00 8.90 H new ATOM 76 N VAL A 5 -2.044 6.473 2.701 1.00 4.44 N ATOM 77 CA VAL A 5 -0.815 5.749 2.600 1.00 3.87 C ATOM 78 C VAL A 5 0.179 6.770 3.037 1.00 4.93 C ATOM 79 O VAL A 5 0.478 7.741 2.343 1.00 6.84 O ATOM 80 CB VAL A 5 -0.549 5.186 1.235 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.824 4.495 1.289 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.627 4.171 0.822 1.00 9.13 C ATOM 0 H VAL A 5 -2.122 7.281 2.084 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.798 4.843 3.206 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.564 5.988 0.497 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.056 4.070 0.312 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.588 5.224 1.559 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.802 3.700 2.034 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.401 3.785 -0.172 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.644 3.348 1.536 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.601 4.660 0.808 1.00 9.13 H new ATOM 92 N LYS A 6 0.660 6.651 4.287 1.00 6.04 N ATOM 93 CA LYS A 6 1.510 7.571 4.977 1.00 6.12 C ATOM 94 C LYS A 6 2.973 7.295 4.916 1.00 6.57 C ATOM 95 O LYS A 6 3.479 6.223 5.242 1.00 5.76 O ATOM 96 CB LYS A 6 1.004 7.581 6.429 1.00 7.45 C ATOM 97 CG LYS A 6 1.726 8.552 7.365 1.00 11.12 C ATOM 98 CD LYS A 6 0.761 9.022 8.456 1.00 14.54 C ATOM 99 CE LYS A 6 1.193 10.256 9.250 1.00 18.84 C ATOM 100 NZ LYS A 6 0.253 10.734 10.289 1.00 20.55 N ATOM 0 H LYS A 6 0.434 5.840 4.863 1.00 6.04 H new ATOM 0 HA LYS A 6 1.441 8.539 4.481 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.058 7.828 6.425 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.096 6.574 6.836 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.591 8.065 7.815 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.099 9.407 6.802 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.204 9.232 7.994 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.607 8.200 9.156 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.148 10.037 9.728 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.368 11.070 8.547 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.652 11.572 10.759 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.655 10.984 9.847 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.101 9.983 10.992 1.00 20.55 H new ATOM 114 N THR A 7 3.791 8.292 4.534 1.00 7.41 N ATOM 115 CA THR A 7 5.207 8.192 4.361 1.00 7.48 C ATOM 116 C THR A 7 6.043 8.474 5.562 1.00 8.75 C ATOM 117 O THR A 7 5.599 8.994 6.584 1.00 8.58 O ATOM 118 CB THR A 7 5.673 8.896 3.122 1.00 9.61 C ATOM 119 OG1 THR A 7 5.685 10.315 3.173 1.00 11.78 O ATOM 120 CG2 THR A 7 4.776 8.554 1.920 1.00 9.17 C ATOM 0 H THR A 7 3.440 9.228 4.333 1.00 7.41 H new ATOM 0 HA THR A 7 5.380 7.126 4.214 1.00 7.48 H new ATOM 0 HB THR A 7 6.699 8.540 3.028 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.005 10.670 2.318 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.137 9.078 1.035 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.802 7.479 1.741 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.752 8.862 2.131 1.00 9.17 H new ATOM 128 N LEU A 8 7.366 8.250 5.463 1.00 9.84 N ATOM 129 CA LEU A 8 8.271 8.596 6.515 1.00 14.15 C ATOM 130 C LEU A 8 8.523 10.064 6.475 1.00 17.37 C ATOM 131 O LEU A 8 8.241 10.689 7.496 1.00 17.01 O ATOM 132 CB LEU A 8 9.613 7.885 6.266 1.00 16.63 C ATOM 133 CG LEU A 8 9.671 6.377 6.562 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.038 5.717 6.314 1.00 18.59 C ATOM 135 CD2 LEU A 8 9.198 5.957 7.964 1.00 19.31 C ATOM 0 H LEU A 8 7.811 7.826 4.649 1.00 9.84 H new ATOM 0 HA LEU A 8 7.847 8.304 7.475 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.887 8.036 5.222 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.375 8.378 6.870 1.00 16.63 H new ATOM 0 HG LEU A 8 8.955 6.010 5.827 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.978 4.655 6.551 1.00 18.59 H new ATOM 0 HD12 LEU A 8 11.317 5.840 5.267 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.790 6.188 6.948 1.00 18.59 H new ATOM 0 HD21 LEU A 8 9.280 4.875 8.067 1.00 19.31 H new ATOM 0 HD22 LEU A 8 9.819 6.441 8.718 1.00 19.31 H new ATOM 0 HD23 LEU A 8 8.159 6.257 8.102 1.00 19.31 H new ATOM 147 N THR A 9 8.843 10.691 5.329 1.00 18.33 N ATOM 148 CA THR A 9 9.329 12.018 5.114 1.00 19.24 C ATOM 149 C THR A 9 8.227 12.954 5.473 1.00 19.48 C ATOM 150 O THR A 9 8.471 13.777 6.354 1.00 23.14 O ATOM 151 CB THR A 9 9.804 12.379 3.738 1.00 18.97 C ATOM 152 OG1 THR A 9 8.873 11.762 2.861 1.00 20.24 O ATOM 153 CG2 THR A 9 11.212 11.768 3.629 1.00 19.70 C ATOM 0 H THR A 9 8.747 10.199 4.441 1.00 18.33 H new ATOM 0 HA THR A 9 10.225 12.088 5.731 1.00 19.24 H new ATOM 0 HB THR A 9 9.861 13.443 3.511 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.119 11.957 1.933 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.630 11.989 2.647 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.854 12.194 4.400 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.151 10.688 3.763 1.00 19.70 H new ATOM 161 N GLY A 10 6.981 12.733 5.017 1.00 19.43 N ATOM 162 CA GLY A 10 5.875 13.525 5.459 1.00 18.74 C ATOM 163 C GLY A 10 4.695 13.675 4.561 1.00 17.62 C ATOM 164 O GLY A 10 4.023 14.693 4.717 1.00 19.74 O ATOM 0 H GLY A 10 6.739 12.007 4.343 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.522 13.103 6.400 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.251 14.524 5.679 1.00 18.74 H new ATOM 168 N LYS A 11 4.433 12.740 3.630 1.00 13.56 N ATOM 169 CA LYS A 11 3.394 12.856 2.654 1.00 11.91 C ATOM 170 C LYS A 11 2.352 11.847 2.996 1.00 10.18 C ATOM 171 O LYS A 11 2.584 10.653 3.179 1.00 9.10 O ATOM 172 CB LYS A 11 3.931 12.573 1.241 1.00 13.43 C ATOM 173 CG LYS A 11 2.881 12.939 0.190 1.00 16.69 C ATOM 174 CD LYS A 11 3.327 12.883 -1.272 1.00 17.92 C ATOM 175 CE LYS A 11 2.370 13.651 -2.186 1.00 20.81 C ATOM 176 NZ LYS A 11 2.899 13.649 -3.568 1.00 21.93 N ATOM 0 H LYS A 11 4.964 11.872 3.554 1.00 13.56 H new ATOM 0 HA LYS A 11 2.990 13.868 2.661 1.00 11.91 H new ATOM 0 HB2 LYS A 11 4.842 13.146 1.069 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.195 11.519 1.149 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.029 12.270 0.312 1.00 16.69 H new ATOM 0 HG3 LYS A 11 2.526 13.948 0.400 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.330 13.300 -1.363 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.384 11.844 -1.596 1.00 17.92 H new ATOM 0 HE2 LYS A 11 1.382 13.192 -2.163 1.00 20.81 H new ATOM 0 HE3 LYS A 11 2.254 14.675 -1.831 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 2.654 14.546 -4.035 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 3.933 13.542 -3.544 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 2.482 12.858 -4.098 1.00 21.93 H new ATOM 190 N THR A 12 1.102 12.316 3.158 1.00 9.63 N ATOM 191 CA THR A 12 0.043 11.366 3.308 1.00 9.85 C ATOM 192 C THR A 12 -0.757 11.298 2.053 1.00 11.66 C ATOM 193 O THR A 12 -1.492 12.225 1.717 1.00 12.33 O ATOM 194 CB THR A 12 -0.838 11.604 4.498 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.167 11.476 5.743 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.966 10.566 4.617 1.00 9.63 C ATOM 0 H THR A 12 0.832 13.299 3.185 1.00 9.63 H new ATOM 0 HA THR A 12 0.519 10.404 3.498 1.00 9.85 H new ATOM 0 HB THR A 12 -1.196 12.618 4.322 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.798 11.645 6.474 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.572 10.787 5.496 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.592 10.605 3.725 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.535 9.570 4.715 1.00 9.63 H new ATOM 204 N ILE A 13 -0.714 10.139 1.372 1.00 10.42 N ATOM 205 CA ILE A 13 -1.154 9.936 0.027 1.00 11.84 C ATOM 206 C ILE A 13 -2.544 9.425 0.184 1.00 10.55 C ATOM 207 O ILE A 13 -2.820 8.450 0.881 1.00 11.92 O ATOM 208 CB ILE A 13 -0.310 9.090 -0.881 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.071 9.746 -1.043 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.914 8.843 -2.274 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.133 8.769 -1.546 1.00 16.46 C ATOM 0 H ILE A 13 -0.346 9.285 1.792 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.076 10.878 -0.516 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.243 8.113 -0.403 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.993 10.581 -1.739 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.387 10.158 -0.085 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.236 8.223 -2.860 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.872 8.334 -2.170 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.063 9.797 -2.780 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.087 9.287 -1.642 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.235 7.947 -0.838 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.835 8.376 -2.518 1.00 16.46 H new ATOM 223 N THR A 14 -3.495 10.154 -0.427 1.00 9.39 N ATOM 224 CA THR A 14 -4.877 9.793 -0.487 1.00 9.63 C ATOM 225 C THR A 14 -4.966 9.019 -1.757 1.00 11.20 C ATOM 226 O THR A 14 -4.878 9.605 -2.835 1.00 11.63 O ATOM 227 CB THR A 14 -5.854 10.930 -0.501 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.860 11.621 0.740 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.302 10.474 -0.747 1.00 11.66 C ATOM 0 H THR A 14 -3.291 11.034 -0.900 1.00 9.39 H new ATOM 0 HA THR A 14 -5.158 9.252 0.416 1.00 9.63 H new ATOM 0 HB THR A 14 -5.522 11.572 -1.317 1.00 10.38 H new ATOM 0 HG1 THR A 14 -6.202 11.029 1.442 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.962 11.342 -0.746 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.366 9.971 -1.712 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.606 9.786 0.042 1.00 11.66 H new ATOM 237 N LEU A 15 -5.198 7.696 -1.690 1.00 8.29 N ATOM 238 CA LEU A 15 -5.527 6.864 -2.805 1.00 9.03 C ATOM 239 C LEU A 15 -6.974 6.518 -2.723 1.00 8.59 C ATOM 240 O LEU A 15 -7.491 6.205 -1.653 1.00 7.79 O ATOM 241 CB LEU A 15 -4.706 5.563 -2.786 1.00 11.08 C ATOM 242 CG LEU A 15 -3.183 5.715 -2.938 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.522 4.327 -2.976 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.693 6.489 -4.174 1.00 15.88 C ATOM 0 H LEU A 15 -5.154 7.180 -0.811 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.302 7.403 -3.725 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.906 5.046 -1.847 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -5.067 4.919 -3.588 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.895 6.308 -2.070 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.443 4.441 -3.084 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.740 3.795 -2.050 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.913 3.761 -3.821 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.604 6.529 -4.170 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -3.034 5.985 -5.078 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.093 7.503 -4.151 1.00 15.88 H new ATOM 256 N GLU A 16 -7.682 6.574 -3.865 1.00 11.04 N ATOM 257 CA GLU A 16 -9.008 6.041 -3.916 1.00 11.50 C ATOM 258 C GLU A 16 -8.945 4.633 -4.400 1.00 10.13 C ATOM 259 O GLU A 16 -8.635 4.306 -5.544 1.00 9.83 O ATOM 260 CB GLU A 16 -10.038 6.839 -4.733 1.00 17.22 C ATOM 261 CG GLU A 16 -10.326 8.217 -4.133 1.00 23.33 C ATOM 262 CD GLU A 16 -11.417 9.082 -4.749 1.00 26.99 C ATOM 263 OE1 GLU A 16 -12.496 8.516 -5.070 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.197 10.302 -4.974 1.00 28.90 O ATOM 0 H GLU A 16 -7.345 6.980 -4.738 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.381 6.107 -2.894 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.672 6.960 -5.753 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -10.967 6.272 -4.793 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.577 8.071 -3.082 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.398 8.788 -4.163 1.00 23.33 H new ATOM 271 N VAL A 17 -9.355 3.719 -3.501 1.00 8.99 N ATOM 272 CA VAL A 17 -9.511 2.305 -3.647 1.00 8.85 C ATOM 273 C VAL A 17 -10.952 1.928 -3.613 1.00 8.04 C ATOM 274 O VAL A 17 -11.770 2.796 -3.313 1.00 8.99 O ATOM 275 CB VAL A 17 -8.666 1.547 -2.666 1.00 9.78 C ATOM 276 CG1 VAL A 17 -7.196 1.968 -2.824 1.00 12.05 C ATOM 277 CG2 VAL A 17 -9.112 1.854 -1.226 1.00 10.54 C ATOM 0 H VAL A 17 -9.607 4.013 -2.557 1.00 8.99 H new ATOM 0 HA VAL A 17 -9.139 2.014 -4.629 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.778 0.481 -2.861 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.581 1.418 -2.112 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.861 1.748 -3.838 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -7.101 3.037 -2.635 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -8.490 1.297 -0.526 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -9.009 2.922 -1.033 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -10.154 1.561 -1.098 1.00 10.54 H new ATOM 287 N GLU A 18 -11.266 0.676 -3.993 1.00 7.29 N ATOM 288 CA GLU A 18 -12.480 0.042 -3.581 1.00 7.08 C ATOM 289 C GLU A 18 -12.214 -0.986 -2.536 1.00 6.45 C ATOM 290 O GLU A 18 -11.065 -1.423 -2.532 1.00 5.28 O ATOM 291 CB GLU A 18 -13.252 -0.575 -4.760 1.00 10.28 C ATOM 292 CG GLU A 18 -13.302 0.217 -6.068 1.00 12.65 C ATOM 293 CD GLU A 18 -13.948 1.587 -5.917 1.00 14.15 C ATOM 294 OE1 GLU A 18 -15.068 1.696 -5.351 1.00 18.17 O ATOM 295 OE2 GLU A 18 -13.309 2.526 -6.464 1.00 14.33 O ATOM 0 H GLU A 18 -10.674 0.099 -4.590 1.00 7.29 H new ATOM 0 HA GLU A 18 -13.112 0.822 -3.156 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -12.814 -1.550 -4.974 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -14.277 -0.751 -4.435 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.288 0.341 -6.449 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.854 -0.358 -6.812 1.00 12.65 H new ATOM 302 N PRO A 19 -13.077 -1.455 -1.683 1.00 7.24 N ATOM 303 CA PRO A 19 -12.710 -2.327 -0.606 1.00 7.07 C ATOM 304 C PRO A 19 -12.388 -3.742 -0.946 1.00 6.65 C ATOM 305 O PRO A 19 -11.634 -4.414 -0.245 1.00 6.37 O ATOM 306 CB PRO A 19 -13.841 -2.204 0.413 1.00 7.61 C ATOM 307 CG PRO A 19 -14.961 -1.536 -0.400 1.00 8.16 C ATOM 308 CD PRO A 19 -14.244 -0.630 -1.413 1.00 7.49 C ATOM 0 HA PRO A 19 -11.743 -2.004 -0.219 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -14.146 -3.177 0.798 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.548 -1.599 1.271 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.577 -2.280 -0.905 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -15.623 -0.958 0.244 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.841 -0.443 -2.305 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.983 0.342 -0.995 1.00 7.49 H new ATOM 316 N SER A 20 -12.894 -4.318 -2.051 1.00 6.80 N ATOM 317 CA SER A 20 -12.516 -5.506 -2.752 1.00 6.28 C ATOM 318 C SER A 20 -11.280 -5.406 -3.577 1.00 8.45 C ATOM 319 O SER A 20 -10.759 -6.441 -3.990 1.00 7.26 O ATOM 320 CB SER A 20 -13.640 -5.868 -3.738 1.00 8.57 C ATOM 321 OG SER A 20 -14.270 -4.717 -4.281 1.00 11.13 O ATOM 0 H SER A 20 -13.688 -3.879 -2.518 1.00 6.80 H new ATOM 0 HA SER A 20 -12.333 -6.242 -1.969 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.230 -6.471 -4.548 1.00 8.57 H new ATOM 0 HB3 SER A 20 -14.384 -6.481 -3.229 1.00 8.57 H new ATOM 0 HG SER A 20 -15.062 -4.496 -3.748 1.00 11.13 H new ATOM 327 N ASP A 21 -10.723 -4.205 -3.816 1.00 7.50 N ATOM 328 CA ASP A 21 -9.517 -4.131 -4.581 1.00 7.70 C ATOM 329 C ASP A 21 -8.316 -4.617 -3.846 1.00 7.08 C ATOM 330 O ASP A 21 -8.248 -4.768 -2.627 1.00 8.11 O ATOM 331 CB ASP A 21 -9.193 -2.716 -5.087 1.00 11.00 C ATOM 332 CG ASP A 21 -9.965 -2.111 -6.250 1.00 15.32 C ATOM 333 OD1 ASP A 21 -11.108 -2.526 -6.581 1.00 18.03 O ATOM 334 OD2 ASP A 21 -9.366 -1.240 -6.936 1.00 14.36 O ATOM 0 H ASP A 21 -11.093 -3.311 -3.492 1.00 7.50 H new ATOM 0 HA ASP A 21 -9.727 -4.787 -5.426 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -9.306 -2.039 -4.240 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -8.139 -2.708 -5.363 1.00 11.00 H new ATOM 339 N THR A 22 -7.256 -5.009 -4.575 1.00 5.37 N ATOM 340 CA THR A 22 -6.061 -5.617 -4.077 1.00 6.01 C ATOM 341 C THR A 22 -4.992 -4.620 -3.789 1.00 8.01 C ATOM 342 O THR A 22 -5.041 -3.488 -4.266 1.00 8.11 O ATOM 343 CB THR A 22 -5.532 -6.765 -4.884 1.00 8.92 C ATOM 344 OG1 THR A 22 -5.078 -6.352 -6.164 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.707 -7.741 -5.056 1.00 9.65 C ATOM 0 H THR A 22 -7.234 -4.892 -5.588 1.00 5.37 H new ATOM 0 HA THR A 22 -6.380 -6.064 -3.135 1.00 6.01 H new ATOM 0 HB THR A 22 -4.680 -7.216 -4.376 1.00 8.92 H new ATOM 0 HG1 THR A 22 -4.740 -7.128 -6.657 1.00 10.22 H new ATOM 0 HG21 THR A 22 -6.382 -8.603 -5.639 1.00 9.65 H new ATOM 0 HG22 THR A 22 -7.050 -8.074 -4.076 1.00 9.65 H new ATOM 0 HG23 THR A 22 -7.524 -7.239 -5.575 1.00 9.65 H new ATOM 353 N ILE A 23 -4.042 -5.106 -2.969 1.00 8.32 N ATOM 354 CA ILE A 23 -2.924 -4.323 -2.545 1.00 9.92 C ATOM 355 C ILE A 23 -1.842 -4.329 -3.569 1.00 10.01 C ATOM 356 O ILE A 23 -0.947 -3.489 -3.487 1.00 8.71 O ATOM 357 CB ILE A 23 -2.462 -4.818 -1.206 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.648 -4.832 -0.228 1.00 11.38 C ATOM 359 CG2 ILE A 23 -1.265 -3.998 -0.695 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.425 -5.373 1.184 1.00 12.30 C ATOM 0 H ILE A 23 -4.051 -6.055 -2.596 1.00 8.32 H new ATOM 0 HA ILE A 23 -3.222 -3.280 -2.437 1.00 9.92 H new ATOM 0 HB ILE A 23 -2.101 -5.842 -1.297 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -4.014 -3.809 -0.137 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -4.447 -5.417 -0.684 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.951 -4.379 0.277 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.439 -4.081 -1.401 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.555 -2.952 -0.598 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.356 -5.314 1.747 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.099 -6.412 1.128 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.660 -4.779 1.685 1.00 12.30 H new ATOM 372 N GLU A 24 -1.881 -5.136 -4.645 1.00 9.54 N ATOM 373 CA GLU A 24 -1.035 -5.000 -5.790 1.00 11.81 C ATOM 374 C GLU A 24 -1.179 -3.654 -6.413 1.00 11.14 C ATOM 375 O GLU A 24 -0.258 -2.857 -6.585 1.00 10.62 O ATOM 376 CB GLU A 24 -1.254 -6.242 -6.670 1.00 19.24 C ATOM 377 CG GLU A 24 -0.018 -6.478 -7.540 1.00 27.76 C ATOM 378 CD GLU A 24 0.056 -7.919 -8.024 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.948 -8.674 -7.924 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.128 -8.282 -8.577 1.00 36.51 O ATOM 0 H GLU A 24 -2.531 -5.918 -4.720 1.00 9.54 H new ATOM 0 HA GLU A 24 0.028 -5.001 -5.547 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -1.443 -7.115 -6.045 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -2.133 -6.104 -7.299 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.042 -5.806 -8.398 1.00 27.76 H new ATOM 0 HG3 GLU A 24 0.880 -6.237 -6.971 1.00 27.76 H new ATOM 387 N ASN A 25 -2.405 -3.235 -6.775 1.00 9.43 N ATOM 388 CA ASN A 25 -2.826 -1.930 -7.180 1.00 10.96 C ATOM 389 C ASN A 25 -2.645 -0.863 -6.155 1.00 9.68 C ATOM 390 O ASN A 25 -2.519 0.274 -6.606 1.00 9.33 O ATOM 391 CB ASN A 25 -4.333 -1.904 -7.486 1.00 16.78 C ATOM 392 CG ASN A 25 -4.676 -2.788 -8.676 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.167 -3.911 -8.568 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.409 -2.318 -9.924 1.00 24.70 N ATOM 0 H ASN A 25 -3.188 -3.889 -6.783 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.194 -1.728 -8.045 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.889 -2.239 -6.610 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.646 -0.880 -7.690 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.616 -2.893 -10.741 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.002 -1.390 -10.043 1.00 24.70 H new ATOM 401 N VAL A 26 -2.426 -1.048 -4.841 1.00 6.52 N ATOM 402 CA VAL A 26 -2.015 -0.017 -3.939 1.00 5.53 C ATOM 403 C VAL A 26 -0.574 0.273 -4.185 1.00 4.42 C ATOM 404 O VAL A 26 -0.249 1.451 -4.326 1.00 3.40 O ATOM 405 CB VAL A 26 -2.173 -0.348 -2.485 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.644 0.774 -1.576 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.643 -0.612 -2.116 1.00 8.12 C ATOM 0 H VAL A 26 -2.540 -1.955 -4.388 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.668 0.833 -4.137 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.585 -1.252 -2.324 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.779 0.491 -0.532 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.584 0.934 -1.774 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.193 1.694 -1.776 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.715 -0.848 -1.054 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.237 0.276 -2.331 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.020 -1.451 -2.701 1.00 8.12 H new ATOM 417 N LYS A 27 0.319 -0.718 -4.357 1.00 2.64 N ATOM 418 CA LYS A 27 1.688 -0.470 -4.687 1.00 4.14 C ATOM 419 C LYS A 27 1.909 0.110 -6.042 1.00 5.58 C ATOM 420 O LYS A 27 2.819 0.913 -6.240 1.00 4.11 O ATOM 421 CB LYS A 27 2.546 -1.739 -4.546 1.00 3.97 C ATOM 422 CG LYS A 27 2.427 -2.335 -3.142 1.00 7.45 C ATOM 423 CD LYS A 27 3.330 -3.549 -2.910 1.00 9.02 C ATOM 424 CE LYS A 27 3.015 -4.281 -1.604 1.00 12.90 C ATOM 425 NZ LYS A 27 4.103 -5.285 -1.607 1.00 15.47 N ATOM 0 H LYS A 27 0.087 -1.707 -4.266 1.00 2.64 H new ATOM 0 HA LYS A 27 1.999 0.283 -3.962 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.233 -2.477 -5.285 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.589 -1.501 -4.756 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.671 -1.566 -2.409 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.391 -2.625 -2.967 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.222 -4.242 -3.745 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.371 -3.225 -2.898 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.057 -3.623 -0.736 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.025 -4.738 -1.610 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 3.960 -5.954 -0.824 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.096 -5.802 -2.510 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.018 -4.805 -1.490 1.00 15.47 H new ATOM 439 N ALA A 28 1.070 -0.229 -7.036 1.00 6.61 N ATOM 440 CA ALA A 28 1.055 0.361 -8.339 1.00 7.74 C ATOM 441 C ALA A 28 0.465 1.726 -8.434 1.00 9.17 C ATOM 442 O ALA A 28 0.929 2.489 -9.280 1.00 11.45 O ATOM 443 CB ALA A 28 0.404 -0.611 -9.337 1.00 7.68 C ATOM 0 H ALA A 28 0.363 -0.955 -6.924 1.00 6.61 H new ATOM 0 HA ALA A 28 2.101 0.527 -8.595 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.393 -0.160 -10.329 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.975 -1.539 -9.366 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.618 -0.824 -9.024 1.00 7.68 H new ATOM 449 N LYS A 29 -0.440 2.143 -7.530 1.00 8.96 N ATOM 450 CA LYS A 29 -1.030 3.445 -7.522 1.00 7.90 C ATOM 451 C LYS A 29 0.010 4.393 -7.032 1.00 6.92 C ATOM 452 O LYS A 29 0.066 5.524 -7.513 1.00 6.87 O ATOM 453 CB LYS A 29 -2.319 3.509 -6.685 1.00 10.28 C ATOM 454 CG LYS A 29 -3.640 3.260 -7.414 1.00 14.94 C ATOM 455 CD LYS A 29 -4.860 3.984 -6.841 1.00 19.69 C ATOM 456 CE LYS A 29 -6.155 3.942 -7.654 1.00 22.63 C ATOM 457 NZ LYS A 29 -7.068 2.777 -7.633 1.00 24.98 N ATOM 0 H LYS A 29 -0.774 1.547 -6.773 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.347 3.716 -8.529 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.235 2.779 -5.880 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.371 4.493 -6.219 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.520 3.557 -8.456 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.840 2.189 -7.409 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -5.068 3.565 -5.857 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.591 5.030 -6.692 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -6.744 4.806 -7.347 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.875 4.101 -8.695 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.481 2.642 -8.578 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.537 1.925 -7.363 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -7.828 2.944 -6.944 1.00 24.98 H new ATOM 471 N ILE A 30 0.916 3.915 -6.160 1.00 4.57 N ATOM 472 CA ILE A 30 2.048 4.660 -5.702 1.00 5.58 C ATOM 473 C ILE A 30 3.058 4.853 -6.780 1.00 7.26 C ATOM 474 O ILE A 30 3.662 5.923 -6.830 1.00 9.46 O ATOM 475 CB ILE A 30 2.598 4.051 -4.447 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.584 4.152 -3.295 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.062 4.361 -4.088 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.184 5.596 -2.992 1.00 2.00 C ATOM 0 H ILE A 30 0.859 2.978 -5.760 1.00 4.57 H new ATOM 0 HA ILE A 30 1.728 5.668 -5.440 1.00 5.58 H new ATOM 0 HB ILE A 30 2.716 2.992 -4.676 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.693 3.577 -3.548 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.011 3.701 -2.399 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.323 3.856 -3.158 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.715 4.010 -4.887 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.186 5.437 -3.964 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.467 5.610 -2.171 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.069 6.167 -2.711 1.00 2.00 H new ATOM 0 HD13 ILE A 30 0.731 6.041 -3.878 1.00 2.00 H new ATOM 490 N GLN A 31 3.251 3.884 -7.693 1.00 7.06 N ATOM 491 CA GLN A 31 4.064 3.910 -8.869 1.00 8.67 C ATOM 492 C GLN A 31 3.524 4.910 -9.832 1.00 10.90 C ATOM 493 O GLN A 31 4.264 5.651 -10.477 1.00 9.63 O ATOM 494 CB GLN A 31 4.139 2.583 -9.644 1.00 9.12 C ATOM 495 CG GLN A 31 5.389 2.500 -10.521 1.00 10.76 C ATOM 496 CD GLN A 31 5.510 1.135 -11.184 1.00 13.78 C ATOM 497 OE1 GLN A 31 4.524 0.438 -11.414 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.737 0.775 -11.648 1.00 14.76 N ATOM 0 H GLN A 31 2.783 2.983 -7.592 1.00 7.06 H new ATOM 0 HA GLN A 31 5.061 4.147 -8.498 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.135 1.751 -8.939 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.251 2.477 -10.268 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.352 3.276 -11.286 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.274 2.692 -9.915 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.549 1.361 -11.451 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.845 -0.081 -12.193 1.00 14.76 H new ATOM 507 N ASP A 32 2.187 4.891 -9.975 1.00 10.93 N ATOM 508 CA ASP A 32 1.505 5.837 -10.801 1.00 14.01 C ATOM 509 C ASP A 32 1.592 7.274 -10.417 1.00 14.04 C ATOM 510 O ASP A 32 2.146 8.008 -11.233 1.00 13.39 O ATOM 511 CB ASP A 32 0.045 5.376 -10.946 1.00 18.01 C ATOM 512 CG ASP A 32 -0.723 6.214 -11.958 1.00 24.33 C ATOM 513 OD1 ASP A 32 -0.244 6.307 -13.119 1.00 26.29 O ATOM 514 OD2 ASP A 32 -1.889 6.616 -11.699 1.00 25.17 O ATOM 0 H ASP A 32 1.576 4.216 -9.516 1.00 10.93 H new ATOM 0 HA ASP A 32 2.036 5.833 -11.753 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.024 4.330 -11.252 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -0.451 5.434 -9.977 1.00 18.01 H new ATOM 519 N LYS A 33 1.187 7.639 -9.187 1.00 14.22 N ATOM 520 CA LYS A 33 1.281 8.905 -8.529 1.00 14.00 C ATOM 521 C LYS A 33 2.684 9.400 -8.457 1.00 12.37 C ATOM 522 O LYS A 33 3.037 10.397 -9.086 1.00 12.17 O ATOM 523 CB LYS A 33 0.490 8.870 -7.211 1.00 18.62 C ATOM 524 CG LYS A 33 -0.936 9.416 -7.315 1.00 24.00 C ATOM 525 CD LYS A 33 -1.008 10.864 -7.802 1.00 27.61 C ATOM 526 CE LYS A 33 -2.433 11.419 -7.755 1.00 27.64 C ATOM 527 NZ LYS A 33 -3.434 10.489 -8.324 1.00 30.06 N ATOM 0 H LYS A 33 0.736 6.954 -8.580 1.00 14.22 H new ATOM 0 HA LYS A 33 0.796 9.677 -9.126 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.447 7.841 -6.854 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.032 9.445 -6.460 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -1.508 8.785 -7.995 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.414 9.347 -6.338 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.357 11.485 -7.187 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.631 10.921 -8.823 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -2.697 11.640 -6.721 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.468 12.361 -8.302 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.337 10.988 -8.453 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -3.098 10.137 -9.243 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.571 9.687 -7.676 1.00 30.06 H new ATOM 541 N GLU A 34 3.506 8.650 -7.702 1.00 10.11 N ATOM 542 CA GLU A 34 4.735 9.140 -7.159 1.00 10.07 C ATOM 543 C GLU A 34 5.932 8.702 -7.931 1.00 9.32 C ATOM 544 O GLU A 34 6.885 9.449 -8.147 1.00 11.61 O ATOM 545 CB GLU A 34 4.938 8.849 -5.663 1.00 14.77 C ATOM 546 CG GLU A 34 3.873 9.461 -4.751 1.00 18.75 C ATOM 547 CD GLU A 34 3.807 10.950 -5.059 1.00 22.28 C ATOM 548 OE1 GLU A 34 4.844 11.661 -4.985 1.00 21.95 O ATOM 549 OE2 GLU A 34 2.695 11.449 -5.380 1.00 25.19 O ATOM 0 H GLU A 34 3.311 7.678 -7.463 1.00 10.11 H new ATOM 0 HA GLU A 34 4.636 10.221 -7.258 1.00 10.07 H new ATOM 0 HB2 GLU A 34 4.950 7.769 -5.514 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.916 9.224 -5.362 1.00 14.77 H new ATOM 0 HG2 GLU A 34 2.905 8.991 -4.923 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.125 9.297 -3.703 1.00 18.75 H new ATOM 556 N GLY A 35 5.950 7.473 -8.478 1.00 7.22 N ATOM 557 CA GLY A 35 7.010 6.847 -9.205 1.00 6.29 C ATOM 558 C GLY A 35 7.678 5.736 -8.470 1.00 6.93 C ATOM 559 O GLY A 35 8.632 5.128 -8.953 1.00 7.41 O ATOM 0 H GLY A 35 5.139 6.859 -8.402 1.00 7.22 H new ATOM 0 HA2 GLY A 35 6.614 6.461 -10.144 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.756 7.600 -9.460 1.00 6.29 H new ATOM 563 N ILE A 36 7.101 5.449 -7.289 1.00 5.86 N ATOM 564 CA ILE A 36 7.741 4.506 -6.425 1.00 6.07 C ATOM 565 C ILE A 36 7.268 3.134 -6.764 1.00 6.36 C ATOM 566 O ILE A 36 6.061 2.922 -6.662 1.00 6.18 O ATOM 567 CB ILE A 36 7.511 4.847 -4.982 1.00 7.47 C ATOM 568 CG1 ILE A 36 7.792 6.346 -4.781 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.531 3.969 -4.239 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.744 6.630 -3.281 1.00 9.49 C ATOM 0 H ILE A 36 6.229 5.850 -6.942 1.00 5.86 H new ATOM 0 HA ILE A 36 8.819 4.546 -6.578 1.00 6.07 H new ATOM 0 HB ILE A 36 6.495 4.668 -4.629 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.767 6.610 -5.189 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.052 6.948 -5.308 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.447 4.142 -3.166 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.332 2.919 -4.454 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.538 4.222 -4.570 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.940 7.688 -3.104 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.758 6.374 -2.894 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.500 6.031 -2.773 1.00 9.49 H new ATOM 582 N PRO A 37 8.046 2.236 -7.292 1.00 8.65 N ATOM 583 CA PRO A 37 7.476 1.003 -7.751 1.00 9.18 C ATOM 584 C PRO A 37 7.251 -0.009 -6.681 1.00 9.85 C ATOM 585 O PRO A 37 7.405 0.289 -5.498 1.00 8.51 O ATOM 586 CB PRO A 37 8.585 0.517 -8.681 1.00 11.42 C ATOM 587 CG PRO A 37 9.914 0.938 -8.035 1.00 9.27 C ATOM 588 CD PRO A 37 9.494 2.286 -7.427 1.00 8.33 C ATOM 0 HA PRO A 37 6.487 1.143 -8.187 1.00 9.18 H new ATOM 0 HB2 PRO A 37 8.540 -0.565 -8.806 1.00 11.42 H new ATOM 0 HB3 PRO A 37 8.480 0.957 -9.673 1.00 11.42 H new ATOM 0 HG2 PRO A 37 10.255 0.228 -7.281 1.00 9.27 H new ATOM 0 HG3 PRO A 37 10.718 1.041 -8.763 1.00 9.27 H new ATOM 0 HD2 PRO A 37 9.970 2.442 -6.459 1.00 8.33 H new ATOM 0 HD3 PRO A 37 9.797 3.114 -8.068 1.00 8.33 H new ATOM 596 N PRO A 38 6.798 -1.184 -7.005 1.00 8.71 N ATOM 597 CA PRO A 38 6.535 -2.202 -6.030 1.00 9.08 C ATOM 598 C PRO A 38 7.735 -2.871 -5.452 1.00 9.28 C ATOM 599 O PRO A 38 7.626 -3.494 -4.397 1.00 6.50 O ATOM 600 CB PRO A 38 5.718 -3.230 -6.811 1.00 10.31 C ATOM 601 CG PRO A 38 5.106 -2.485 -8.007 1.00 10.81 C ATOM 602 CD PRO A 38 6.254 -1.509 -8.315 1.00 12.00 C ATOM 0 HA PRO A 38 6.045 -1.758 -5.163 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.350 -4.052 -7.148 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.939 -3.663 -6.184 1.00 10.31 H new ATOM 0 HG2 PRO A 38 4.884 -3.147 -8.844 1.00 10.81 H new ATOM 0 HG3 PRO A 38 4.178 -1.973 -7.751 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.006 -1.967 -8.958 1.00 12.00 H new ATOM 0 HD3 PRO A 38 5.894 -0.618 -8.830 1.00 12.00 H new ATOM 610 N ASP A 39 8.923 -2.753 -6.070 1.00 11.20 N ATOM 611 CA ASP A 39 10.107 -3.427 -5.637 1.00 14.96 C ATOM 612 C ASP A 39 10.833 -2.826 -4.483 1.00 13.99 C ATOM 613 O ASP A 39 11.560 -3.429 -3.696 1.00 13.75 O ATOM 614 CB ASP A 39 11.032 -3.500 -6.864 1.00 24.16 C ATOM 615 CG ASP A 39 10.473 -4.427 -7.934 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.513 -4.106 -8.684 1.00 34.22 O ATOM 617 OD2 ASP A 39 10.868 -5.622 -7.883 1.00 35.55 O ATOM 0 H ASP A 39 9.064 -2.171 -6.896 1.00 11.20 H new ATOM 0 HA ASP A 39 9.801 -4.400 -5.254 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.164 -2.501 -7.280 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.017 -3.851 -6.557 1.00 24.16 H new ATOM 622 N GLN A 40 10.586 -1.510 -4.348 1.00 11.60 N ATOM 623 CA GLN A 40 11.310 -0.626 -3.488 1.00 10.76 C ATOM 624 C GLN A 40 10.564 -0.428 -2.214 1.00 8.01 C ATOM 625 O GLN A 40 11.161 -0.395 -1.139 1.00 8.96 O ATOM 626 CB GLN A 40 11.444 0.745 -4.171 1.00 11.14 C ATOM 627 CG GLN A 40 12.483 0.754 -5.294 1.00 14.85 C ATOM 628 CD GLN A 40 12.804 2.159 -5.786 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.287 3.184 -5.346 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.633 2.237 -6.861 1.00 18.16 N ATOM 0 H GLN A 40 9.843 -1.039 -4.865 1.00 11.60 H new ATOM 0 HA GLN A 40 12.290 -1.059 -3.285 1.00 10.76 H new ATOM 0 HB2 GLN A 40 10.476 1.039 -4.577 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.717 1.491 -3.425 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.398 0.279 -4.940 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.116 0.156 -6.128 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.067 1.392 -7.233 1.00 18.16 H new ATOM 0 HE22 GLN A 40 13.821 3.141 -7.295 1.00 18.16 H new ATOM 639 N GLN A 41 9.220 -0.392 -2.253 1.00 6.52 N ATOM 640 CA GLN A 41 8.403 -0.052 -1.129 1.00 3.87 C ATOM 641 C GLN A 41 8.047 -1.306 -0.406 1.00 4.79 C ATOM 642 O GLN A 41 8.204 -2.378 -0.988 1.00 6.34 O ATOM 643 CB GLN A 41 7.131 0.627 -1.663 1.00 4.20 C ATOM 644 CG GLN A 41 6.088 -0.306 -2.283 1.00 3.20 C ATOM 645 CD GLN A 41 4.945 0.475 -2.915 1.00 4.89 C ATOM 646 OE1 GLN A 41 3.913 0.670 -2.274 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.122 1.011 -4.153 1.00 7.13 N ATOM 0 H GLN A 41 8.684 -0.606 -3.094 1.00 6.52 H new ATOM 0 HA GLN A 41 8.924 0.619 -0.447 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.662 1.172 -0.844 1.00 4.20 H new ATOM 0 HB3 GLN A 41 7.422 1.364 -2.411 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.562 -0.933 -3.038 1.00 3.20 H new ATOM 0 HG3 GLN A 41 5.694 -0.973 -1.516 1.00 3.20 H new ATOM 0 HE21 GLN A 41 5.986 0.836 -4.666 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.391 1.588 -4.568 1.00 7.13 H new ATOM 656 N ARG A 42 7.520 -1.288 0.831 1.00 5.73 N ATOM 657 CA ARG A 42 6.865 -2.298 1.602 1.00 6.97 C ATOM 658 C ARG A 42 5.739 -1.578 2.262 1.00 7.15 C ATOM 659 O ARG A 42 5.913 -0.436 2.684 1.00 7.33 O ATOM 660 CB ARG A 42 7.854 -2.984 2.560 1.00 13.23 C ATOM 661 CG ARG A 42 8.821 -2.022 3.252 1.00 21.27 C ATOM 662 CD ARG A 42 9.800 -2.719 4.200 1.00 26.14 C ATOM 663 NE ARG A 42 9.041 -3.622 5.110 1.00 32.26 N ATOM 664 CZ ARG A 42 9.103 -3.469 6.465 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.835 -2.505 7.095 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.423 -4.327 7.281 1.00 36.39 N ATOM 0 H ARG A 42 7.565 -0.423 1.370 1.00 5.73 H new ATOM 0 HA ARG A 42 6.478 -3.130 1.013 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.291 -3.526 3.320 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.430 -3.723 2.003 1.00 13.23 H new ATOM 0 HG2 ARG A 42 9.386 -1.479 2.494 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.248 -1.284 3.813 1.00 21.27 H new ATOM 0 HD2 ARG A 42 10.533 -3.290 3.630 1.00 26.14 H new ATOM 0 HD3 ARG A 42 10.353 -1.980 4.780 1.00 26.14 H new ATOM 0 HE ARG A 42 8.466 -4.366 4.714 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.382 -1.841 6.547 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.835 -2.449 8.113 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.869 -5.082 6.878 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.469 -4.213 8.293 1.00 36.39 H new ATOM 680 N LEU A 43 4.529 -2.157 2.359 1.00 4.65 N ATOM 681 CA LEU A 43 3.370 -1.611 2.994 1.00 3.51 C ATOM 682 C LEU A 43 3.225 -2.327 4.292 1.00 5.56 C ATOM 683 O LEU A 43 3.276 -3.552 4.379 1.00 4.19 O ATOM 684 CB LEU A 43 2.081 -1.660 2.156 1.00 3.74 C ATOM 685 CG LEU A 43 2.119 -0.697 0.958 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.068 -0.929 -0.141 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.046 0.793 1.333 1.00 9.55 C ATOM 0 H LEU A 43 4.349 -3.079 1.962 1.00 4.65 H new ATOM 0 HA LEU A 43 3.519 -0.540 3.135 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.925 -2.677 1.796 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.230 -1.412 2.790 1.00 3.74 H new ATOM 0 HG LEU A 43 3.101 -0.946 0.557 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.197 -0.188 -0.930 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.192 -1.928 -0.558 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.069 -0.835 0.285 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.079 1.398 0.427 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.116 0.989 1.867 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.891 1.049 1.972 1.00 9.55 H new ATOM 699 N ILE A 44 2.999 -1.587 5.393 1.00 4.58 N ATOM 700 CA ILE A 44 2.783 -2.088 6.715 1.00 5.55 C ATOM 701 C ILE A 44 1.529 -1.474 7.237 1.00 5.46 C ATOM 702 O ILE A 44 1.231 -0.314 6.959 1.00 6.04 O ATOM 703 CB ILE A 44 3.879 -1.816 7.702 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.264 -1.908 7.040 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.874 -2.781 8.899 1.00 7.39 C ATOM 706 CD1 ILE A 44 6.412 -1.459 7.943 1.00 13.90 C ATOM 0 H ILE A 44 2.965 -0.568 5.355 1.00 4.58 H new ATOM 0 HA ILE A 44 2.736 -3.173 6.619 1.00 5.55 H new ATOM 0 HB ILE A 44 3.685 -0.806 8.063 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.440 -2.938 6.730 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.265 -1.298 6.136 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.692 -2.528 9.574 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.926 -2.697 9.430 1.00 7.39 H new ATOM 0 HG23 ILE A 44 4.000 -3.803 8.543 1.00 7.39 H new ATOM 0 HD11 ILE A 44 7.356 -1.553 7.406 1.00 13.90 H new ATOM 0 HD12 ILE A 44 6.261 -0.419 8.233 1.00 13.90 H new ATOM 0 HD13 ILE A 44 6.439 -2.084 8.835 1.00 13.90 H new ATOM 718 N PHE A 45 0.691 -2.206 7.992 1.00 6.75 N ATOM 719 CA PHE A 45 -0.565 -1.669 8.414 1.00 4.70 C ATOM 720 C PHE A 45 -0.912 -2.262 9.737 1.00 6.34 C ATOM 721 O PHE A 45 -1.144 -3.469 9.781 1.00 5.45 O ATOM 722 CB PHE A 45 -1.545 -1.991 7.274 1.00 5.51 C ATOM 723 CG PHE A 45 -2.968 -1.766 7.657 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.539 -0.515 7.664 1.00 6.86 C ATOM 725 CD2 PHE A 45 -3.779 -2.816 8.017 1.00 5.87 C ATOM 726 CE1 PHE A 45 -4.811 -0.292 8.138 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.121 -2.656 8.271 1.00 6.64 C ATOM 728 CZ PHE A 45 -5.594 -1.377 8.455 1.00 6.84 C ATOM 0 H PHE A 45 0.879 -3.158 8.307 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.574 -0.591 8.578 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.304 -1.374 6.408 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -1.415 -3.030 6.971 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -2.970 0.321 7.285 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -3.347 -3.802 8.103 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.186 0.713 8.259 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -5.783 -3.508 8.324 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.587 -1.224 8.851 1.00 6.84 H new ATOM 738 N ALA A 46 -0.855 -1.498 10.842 1.00 6.53 N ATOM 739 CA ALA A 46 -0.728 -2.078 12.143 1.00 7.15 C ATOM 740 C ALA A 46 0.415 -2.979 12.462 1.00 9.00 C ATOM 741 O ALA A 46 1.595 -2.633 12.489 1.00 11.15 O ATOM 742 CB ALA A 46 -2.075 -2.626 12.643 1.00 8.99 C ATOM 0 H ALA A 46 -0.897 -0.479 10.835 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.419 -1.208 12.723 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.946 -3.060 13.634 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.801 -1.815 12.694 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.434 -3.392 11.955 1.00 8.99 H new ATOM 748 N GLY A 47 0.069 -4.254 12.717 1.00 9.35 N ATOM 749 CA GLY A 47 1.051 -5.234 13.062 1.00 11.68 C ATOM 750 C GLY A 47 1.778 -5.819 11.901 1.00 11.14 C ATOM 751 O GLY A 47 2.927 -6.224 12.070 1.00 13.93 O ATOM 0 H GLY A 47 -0.888 -4.605 12.684 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.777 -4.780 13.737 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.564 -6.039 13.612 1.00 11.68 H new ATOM 755 N LYS A 48 1.143 -6.050 10.738 1.00 10.47 N ATOM 756 CA LYS A 48 1.702 -6.930 9.759 1.00 8.82 C ATOM 757 C LYS A 48 2.065 -6.272 8.472 1.00 7.68 C ATOM 758 O LYS A 48 1.789 -5.091 8.272 1.00 6.47 O ATOM 759 CB LYS A 48 0.761 -8.075 9.349 1.00 9.74 C ATOM 760 CG LYS A 48 0.439 -9.044 10.488 1.00 14.14 C ATOM 761 CD LYS A 48 -0.392 -10.229 9.992 1.00 16.32 C ATOM 762 CE LYS A 48 -0.745 -11.288 11.038 1.00 20.04 C ATOM 763 NZ LYS A 48 0.484 -11.939 11.545 1.00 23.92 N ATOM 0 H LYS A 48 0.250 -5.632 10.477 1.00 10.47 H new ATOM 0 HA LYS A 48 2.588 -7.294 10.279 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.169 -7.651 8.971 1.00 9.74 H new ATOM 0 HB3 LYS A 48 1.215 -8.631 8.529 1.00 9.74 H new ATOM 0 HG2 LYS A 48 1.366 -9.408 10.932 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.105 -8.518 11.272 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -1.319 -9.844 9.567 1.00 16.32 H new ATOM 0 HD3 LYS A 48 0.152 -10.715 9.182 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -1.287 -10.827 11.863 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -1.406 -12.035 10.600 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 0.226 -12.713 12.190 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 1.029 -12.322 10.746 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 1.062 -11.241 12.055 1.00 23.92 H new ATOM 777 N GLN A 49 2.772 -6.981 7.573 1.00 8.89 N ATOM 778 CA GLN A 49 3.227 -6.416 6.341 1.00 7.18 C ATOM 779 C GLN A 49 2.184 -6.854 5.372 1.00 8.23 C ATOM 780 O GLN A 49 1.618 -7.931 5.557 1.00 9.70 O ATOM 781 CB GLN A 49 4.638 -6.980 6.100 1.00 11.67 C ATOM 782 CG GLN A 49 5.362 -6.370 4.898 1.00 15.82 C ATOM 783 CD GLN A 49 6.777 -6.878 4.662 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.739 -6.145 4.437 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.017 -8.216 4.642 1.00 20.67 N ATOM 0 H GLN A 49 3.031 -7.959 7.703 1.00 8.89 H new ATOM 0 HA GLN A 49 3.331 -5.332 6.285 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.240 -6.816 6.994 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.566 -8.058 5.958 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.771 -6.563 4.003 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.399 -5.288 5.028 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.258 -8.873 4.821 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.956 -8.563 4.448 1.00 20.67 H new ATOM 794 N LEU A 50 1.814 -6.096 4.325 1.00 6.51 N ATOM 795 CA LEU A 50 0.629 -6.391 3.580 1.00 7.41 C ATOM 796 C LEU A 50 1.143 -7.105 2.378 1.00 8.27 C ATOM 797 O LEU A 50 1.987 -6.621 1.625 1.00 8.34 O ATOM 798 CB LEU A 50 -0.180 -5.142 3.192 1.00 7.13 C ATOM 799 CG LEU A 50 -0.813 -4.427 4.398 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.310 -3.071 3.868 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.931 -5.255 5.053 1.00 8.14 C ATOM 0 H LEU A 50 2.332 -5.282 3.995 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.077 -6.979 4.167 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.472 -4.444 2.666 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.967 -5.430 2.495 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.086 -4.288 5.198 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.773 -2.510 4.680 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.468 -2.505 3.470 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.042 -3.236 3.077 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.344 -4.705 5.899 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.719 -5.444 4.324 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.524 -6.204 5.402 1.00 8.14 H new ATOM 813 N GLU A 51 0.563 -8.284 2.090 1.00 9.43 N ATOM 814 CA GLU A 51 0.732 -9.024 0.878 1.00 11.90 C ATOM 815 C GLU A 51 -0.010 -8.457 -0.283 1.00 11.49 C ATOM 816 O GLU A 51 -1.099 -7.901 -0.149 1.00 9.88 O ATOM 817 CB GLU A 51 0.500 -10.540 0.994 1.00 16.56 C ATOM 818 CG GLU A 51 1.704 -11.270 1.593 1.00 26.06 C ATOM 819 CD GLU A 51 2.894 -11.262 0.644 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.760 -11.575 -0.570 1.00 33.44 O ATOM 821 OE2 GLU A 51 4.029 -11.094 1.164 1.00 32.13 O ATOM 0 H GLU A 51 -0.064 -8.749 2.746 1.00 9.43 H new ATOM 0 HA GLU A 51 1.797 -8.902 0.679 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.378 -10.724 1.613 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.285 -10.949 0.007 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.985 -10.797 2.534 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.428 -12.299 1.823 1.00 26.06 H new ATOM 828 N ASP A 52 0.412 -8.668 -1.543 1.00 12.71 N ATOM 829 CA ASP A 52 0.039 -7.940 -2.716 1.00 16.56 C ATOM 830 C ASP A 52 -1.235 -8.507 -3.241 1.00 15.83 C ATOM 831 O ASP A 52 -2.184 -7.729 -3.322 1.00 17.21 O ATOM 832 CB ASP A 52 1.175 -8.048 -3.747 1.00 21.05 C ATOM 833 CG ASP A 52 2.557 -7.600 -3.292 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.117 -8.195 -2.333 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.115 -6.583 -3.783 1.00 25.82 O ATOM 0 H ASP A 52 1.073 -9.415 -1.757 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.120 -6.885 -2.493 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.243 -9.087 -4.070 1.00 21.05 H new ATOM 0 HB3 ASP A 52 0.898 -7.460 -4.622 1.00 21.05 H new ATOM 840 N GLY A 53 -1.337 -9.783 -3.656 1.00 15.00 N ATOM 841 CA GLY A 53 -2.507 -10.212 -4.356 1.00 11.77 C ATOM 842 C GLY A 53 -3.534 -10.739 -3.414 1.00 11.10 C ATOM 843 O GLY A 53 -4.038 -11.857 -3.512 1.00 11.25 O ATOM 0 H GLY A 53 -0.628 -10.502 -3.512 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.922 -9.378 -4.922 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.240 -10.985 -5.077 1.00 11.77 H new ATOM 847 N ARG A 54 -3.941 -9.852 -2.488 1.00 8.53 N ATOM 848 CA ARG A 54 -4.869 -10.071 -1.422 1.00 9.05 C ATOM 849 C ARG A 54 -5.702 -8.840 -1.310 1.00 8.96 C ATOM 850 O ARG A 54 -5.253 -7.752 -1.668 1.00 11.60 O ATOM 851 CB ARG A 54 -4.113 -10.290 -0.100 1.00 7.97 C ATOM 852 CG ARG A 54 -3.199 -11.515 -0.032 1.00 9.62 C ATOM 853 CD ARG A 54 -3.018 -12.111 1.366 1.00 12.20 C ATOM 854 NE ARG A 54 -2.116 -13.296 1.315 1.00 18.23 N ATOM 855 CZ ARG A 54 -1.894 -14.084 2.407 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.656 -13.912 3.526 1.00 23.38 N ATOM 857 NH2 ARG A 54 -0.901 -15.021 2.437 1.00 25.50 N ATOM 0 H ARG A 54 -3.587 -8.895 -2.487 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.481 -10.951 -1.621 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.511 -9.404 0.100 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.846 -10.366 0.704 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -3.600 -12.286 -0.690 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -2.219 -11.241 -0.423 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -2.603 -11.359 2.037 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.987 -12.401 1.772 1.00 12.20 H new ATOM 0 HE ARG A 54 -1.650 -13.525 0.437 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.385 -13.199 3.542 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.497 -14.497 4.346 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -0.296 -15.149 1.626 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -0.764 -15.592 3.271 1.00 25.50 H new ATOM 871 N THR A 55 -6.953 -8.892 -0.820 1.00 9.05 N ATOM 872 CA THR A 55 -7.899 -7.821 -0.786 1.00 9.03 C ATOM 873 C THR A 55 -7.711 -6.909 0.378 1.00 8.15 C ATOM 874 O THR A 55 -7.232 -7.323 1.432 1.00 5.91 O ATOM 875 CB THR A 55 -9.351 -8.172 -0.922 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.733 -9.123 0.061 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.601 -8.817 -2.295 1.00 11.71 C ATOM 0 H THR A 55 -7.331 -9.750 -0.417 1.00 9.05 H new ATOM 0 HA THR A 55 -7.649 -7.305 -1.713 1.00 9.03 H new ATOM 0 HB THR A 55 -9.927 -7.254 -0.804 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.581 -8.849 0.469 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.657 -9.071 -2.391 1.00 11.71 H new ATOM 0 HG22 THR A 55 -9.323 -8.116 -3.082 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.000 -9.722 -2.387 1.00 11.71 H new ATOM 885 N LEU A 56 -8.128 -5.632 0.310 1.00 6.91 N ATOM 886 CA LEU A 56 -8.278 -4.748 1.424 1.00 8.29 C ATOM 887 C LEU A 56 -9.325 -5.227 2.368 1.00 8.05 C ATOM 888 O LEU A 56 -9.093 -5.138 3.573 1.00 10.17 O ATOM 889 CB LEU A 56 -8.599 -3.354 0.858 1.00 6.60 C ATOM 890 CG LEU A 56 -7.507 -2.744 -0.036 1.00 7.73 C ATOM 891 CD1 LEU A 56 -8.065 -1.671 -0.986 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.385 -2.062 0.764 1.00 9.85 C ATOM 0 H LEU A 56 -8.375 -5.191 -0.576 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.359 -4.710 2.008 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.523 -3.416 0.284 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.786 -2.676 1.690 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.114 -3.596 -0.590 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -7.256 -1.270 -1.597 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.822 -2.115 -1.632 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.513 -0.866 -0.403 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.646 -1.652 0.076 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.806 -1.257 1.367 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.907 -2.793 1.416 1.00 9.85 H new ATOM 904 N SER A 57 -10.453 -5.769 1.873 1.00 8.92 N ATOM 905 CA SER A 57 -11.479 -6.407 2.638 1.00 9.00 C ATOM 906 C SER A 57 -11.096 -7.528 3.542 1.00 9.44 C ATOM 907 O SER A 57 -11.601 -7.717 4.648 1.00 10.91 O ATOM 908 CB SER A 57 -12.683 -6.880 1.806 1.00 10.32 C ATOM 909 OG SER A 57 -12.249 -7.711 0.740 1.00 13.59 O ATOM 0 H SER A 57 -10.660 -5.760 0.874 1.00 8.92 H new ATOM 0 HA SER A 57 -11.741 -5.567 3.281 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.381 -7.426 2.441 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.220 -6.019 1.409 1.00 10.32 H new ATOM 0 HG SER A 57 -13.025 -8.007 0.219 1.00 13.59 H new ATOM 915 N ASP A 58 -10.153 -8.425 3.204 1.00 9.11 N ATOM 916 CA ASP A 58 -9.635 -9.471 4.030 1.00 7.91 C ATOM 917 C ASP A 58 -8.821 -8.986 5.181 1.00 9.12 C ATOM 918 O ASP A 58 -9.087 -9.391 6.311 1.00 8.61 O ATOM 919 CB ASP A 58 -8.833 -10.321 3.030 1.00 8.41 C ATOM 920 CG ASP A 58 -8.386 -11.626 3.674 1.00 11.50 C ATOM 921 OD1 ASP A 58 -9.336 -12.394 3.981 1.00 10.05 O ATOM 922 OD2 ASP A 58 -7.211 -11.973 3.967 1.00 11.70 O ATOM 0 H ASP A 58 -9.720 -8.417 2.281 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.420 -10.032 4.537 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.444 -10.533 2.152 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.963 -9.762 2.685 1.00 8.41 H new ATOM 927 N TYR A 59 -7.829 -8.100 4.981 1.00 7.97 N ATOM 928 CA TYR A 59 -6.921 -7.554 5.942 1.00 8.45 C ATOM 929 C TYR A 59 -7.554 -6.614 6.909 1.00 10.98 C ATOM 930 O TYR A 59 -6.971 -6.223 7.920 1.00 12.95 O ATOM 931 CB TYR A 59 -5.731 -6.913 5.209 1.00 7.94 C ATOM 932 CG TYR A 59 -4.731 -7.975 4.909 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.964 -8.470 5.937 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.308 -8.175 3.616 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.840 -9.234 5.733 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.195 -8.958 3.421 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.436 -9.480 4.442 1.00 6.76 C ATOM 938 OH TYR A 59 -1.192 -10.101 4.200 1.00 7.63 O ATOM 0 H TYR A 59 -7.646 -7.729 4.048 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.567 -8.379 6.560 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.066 -6.437 4.287 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.282 -6.134 5.825 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.258 -8.248 6.952 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.832 -7.732 2.782 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.285 -9.633 6.570 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.899 -9.176 2.405 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.340 -11.009 3.862 1.00 7.63 H new ATOM 948 N ASN A 60 -8.783 -6.198 6.556 1.00 12.38 N ATOM 949 CA ASN A 60 -9.533 -5.237 7.302 1.00 13.94 C ATOM 950 C ASN A 60 -9.114 -3.812 7.182 1.00 14.16 C ATOM 951 O ASN A 60 -9.244 -3.024 8.118 1.00 14.26 O ATOM 952 CB ASN A 60 -9.972 -5.756 8.682 1.00 19.23 C ATOM 953 CG ASN A 60 -10.531 -7.168 8.568 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.470 -7.451 7.826 1.00 25.45 O ATOM 955 ND2 ASN A 60 -9.823 -8.092 9.271 1.00 24.09 N ATOM 0 H ASN A 60 -9.269 -6.540 5.727 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.478 -5.140 6.767 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.124 -5.749 9.366 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.727 -5.092 9.103 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -10.062 -9.081 9.198 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -9.053 -7.796 9.871 1.00 24.09 H new ATOM 962 N ILE A 61 -8.760 -3.320 5.981 1.00 11.08 N ATOM 963 CA ILE A 61 -8.401 -1.948 5.805 1.00 11.78 C ATOM 964 C ILE A 61 -9.659 -1.165 5.651 1.00 13.74 C ATOM 965 O ILE A 61 -10.386 -1.303 4.668 1.00 14.60 O ATOM 966 CB ILE A 61 -7.424 -1.768 4.680 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.137 -2.568 4.946 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.974 -0.299 4.623 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.165 -2.800 3.790 1.00 11.42 C ATOM 0 H ILE A 61 -8.723 -3.877 5.127 1.00 11.08 H new ATOM 0 HA ILE A 61 -7.869 -1.572 6.679 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.918 -2.094 3.765 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.590 -2.060 5.741 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.429 -3.544 5.333 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.264 -0.167 3.806 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.841 0.341 4.457 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.497 -0.028 5.565 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.312 -3.379 4.143 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.670 -3.347 2.994 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.819 -1.840 3.407 1.00 11.42 H new ATOM 981 N GLN A 62 -9.904 -0.263 6.617 1.00 13.97 N ATOM 982 CA GLN A 62 -11.103 0.516 6.649 1.00 15.52 C ATOM 983 C GLN A 62 -10.852 1.863 6.062 1.00 13.94 C ATOM 984 O GLN A 62 -9.692 2.204 5.835 1.00 12.15 O ATOM 985 CB GLN A 62 -11.675 0.593 8.074 1.00 19.53 C ATOM 986 CG GLN A 62 -12.356 -0.662 8.625 1.00 26.38 C ATOM 987 CD GLN A 62 -13.544 -1.083 7.771 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.244 -1.743 6.777 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.811 -0.864 8.212 1.00 32.71 N ATOM 0 H GLN A 62 -9.262 -0.071 7.386 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.862 0.027 6.038 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -10.863 0.860 8.750 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.397 1.409 8.104 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -11.634 -1.477 8.670 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.690 -0.476 9.646 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.970 -0.302 9.049 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.603 -1.261 7.706 1.00 32.71 H new ATOM 998 N LYS A 63 -11.873 2.682 5.752 1.00 11.73 N ATOM 999 CA LYS A 63 -11.666 3.932 5.090 1.00 11.97 C ATOM 1000 C LYS A 63 -11.002 4.940 5.964 1.00 10.41 C ATOM 1001 O LYS A 63 -11.238 4.971 7.170 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.001 4.557 4.649 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.975 4.982 5.750 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.454 5.084 5.374 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.342 5.328 6.596 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.662 6.773 6.558 1.00 25.97 N ATOM 0 H LYS A 63 -12.850 2.476 5.962 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.031 3.699 4.235 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.778 5.433 4.039 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.512 3.841 4.005 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.884 4.274 6.573 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.655 5.953 6.128 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.591 5.895 4.659 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.766 4.165 4.877 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.247 4.722 6.553 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.825 5.063 7.518 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.269 7.015 7.367 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -15.782 7.325 6.608 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.160 6.995 5.672 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.137 5.786 5.376 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.461 6.854 6.044 1.00 10.94 C ATOM 1022 C GLU A 64 -8.479 6.356 7.048 1.00 9.74 C ATOM 1023 O GLU A 64 -7.936 6.994 7.949 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.485 7.853 6.608 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.326 8.545 5.533 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.295 9.464 6.262 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.826 10.295 7.084 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.530 9.398 6.023 1.00 31.72 O ATOM 0 H GLU A 64 -9.898 5.722 4.387 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.855 7.399 5.320 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.149 7.329 7.295 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.959 8.611 7.188 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.692 9.113 4.852 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.865 7.813 4.932 1.00 24.16 H new ATOM 1035 N SER A 65 -8.087 5.090 6.821 1.00 6.85 N ATOM 1036 CA SER A 65 -7.188 4.320 7.623 1.00 6.90 C ATOM 1037 C SER A 65 -5.829 4.387 7.015 1.00 4.72 C ATOM 1038 O SER A 65 -5.663 4.533 5.805 1.00 3.91 O ATOM 1039 CB SER A 65 -7.608 2.852 7.809 1.00 7.28 C ATOM 1040 OG SER A 65 -6.929 2.101 8.804 1.00 10.56 O ATOM 0 H SER A 65 -8.425 4.566 6.014 1.00 6.85 H new ATOM 0 HA SER A 65 -7.200 4.757 8.622 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.673 2.833 8.040 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.480 2.341 6.855 1.00 7.28 H new ATOM 0 HG SER A 65 -7.286 1.188 8.825 1.00 10.56 H new ATOM 1046 N THR A 66 -4.821 4.255 7.895 1.00 4.48 N ATOM 1047 CA THR A 66 -3.427 4.493 7.686 1.00 3.80 C ATOM 1048 C THR A 66 -2.645 3.241 7.482 1.00 4.60 C ATOM 1049 O THR A 66 -2.382 2.505 8.432 1.00 5.33 O ATOM 1050 CB THR A 66 -2.924 5.230 8.892 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.575 6.462 9.167 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.467 5.692 8.719 1.00 3.40 C ATOM 0 H THR A 66 -5.005 3.950 8.851 1.00 4.48 H new ATOM 0 HA THR A 66 -3.298 5.072 6.772 1.00 3.80 H new ATOM 0 HB THR A 66 -3.091 4.494 9.678 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.183 6.867 9.968 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.144 6.221 9.616 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.827 4.824 8.559 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.396 6.358 7.859 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.166 3.093 6.234 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.144 2.204 5.777 1.00 3.85 C ATOM 1062 C LEU A 67 0.139 2.955 5.884 1.00 3.80 C ATOM 1063 O LEU A 67 0.205 4.138 5.554 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.269 1.849 4.286 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.082 0.604 3.891 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.576 0.728 4.233 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.136 0.413 2.366 1.00 8.12 C ATOM 0 H LEU A 67 -2.535 3.656 5.468 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.210 1.290 6.367 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.709 2.707 3.777 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.261 1.726 3.889 1.00 7.18 H new ATOM 0 HG LEU A 67 -1.580 -0.200 4.429 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.095 -0.181 3.930 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.693 0.872 5.307 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.001 1.581 3.704 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.720 -0.477 2.131 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.603 1.284 1.906 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.124 0.296 1.978 1.00 8.12 H new ATOM 1079 N HIS A 68 1.232 2.239 6.204 1.00 2.94 N ATOM 1080 CA HIS A 68 2.523 2.849 6.147 1.00 4.17 C ATOM 1081 C HIS A 68 3.239 2.555 4.874 1.00 5.32 C ATOM 1082 O HIS A 68 3.484 1.388 4.572 1.00 7.70 O ATOM 1083 CB HIS A 68 3.379 2.379 7.336 1.00 5.57 C ATOM 1084 CG HIS A 68 2.648 2.729 8.598 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.704 3.892 9.339 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.871 1.895 9.339 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.979 3.685 10.471 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.372 2.513 10.467 1.00 16.30 N ATOM 0 H HIS A 68 1.225 1.262 6.495 1.00 2.94 H new ATOM 0 HA HIS A 68 2.368 3.927 6.195 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.551 1.304 7.281 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.357 2.860 7.316 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.668 0.868 9.075 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.908 4.397 11.280 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.695 2.150 11.138 1.00 16.30 H new ATOM 1096 N LEU A 69 3.815 3.578 4.217 1.00 5.29 N ATOM 1097 CA LEU A 69 4.751 3.409 3.150 1.00 3.97 C ATOM 1098 C LEU A 69 6.107 3.484 3.763 1.00 5.07 C ATOM 1099 O LEU A 69 6.502 4.490 4.349 1.00 4.34 O ATOM 1100 CB LEU A 69 4.563 4.413 2.000 1.00 6.08 C ATOM 1101 CG LEU A 69 5.377 4.068 0.742 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.800 2.914 -0.096 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.593 5.355 -0.072 1.00 6.87 C ATOM 0 H LEU A 69 3.622 4.555 4.436 1.00 5.29 H new ATOM 0 HA LEU A 69 4.595 2.444 2.668 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.506 4.458 1.738 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.848 5.406 2.346 1.00 6.08 H new ATOM 0 HG LEU A 69 6.341 3.675 1.065 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.437 2.740 -0.963 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.757 2.010 0.511 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.796 3.174 -0.431 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.170 5.126 -0.968 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.627 5.771 -0.358 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.136 6.081 0.533 1.00 6.87 H new ATOM 1115 N VAL A 70 6.924 2.425 3.622 1.00 4.29 N ATOM 1116 CA VAL A 70 8.265 2.283 4.098 1.00 6.26 C ATOM 1117 C VAL A 70 9.059 1.819 2.926 1.00 9.22 C ATOM 1118 O VAL A 70 8.426 1.171 2.094 1.00 9.36 O ATOM 1119 CB VAL A 70 8.376 1.412 5.314 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.648 1.860 6.053 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.165 1.470 6.260 1.00 8.54 C ATOM 0 H VAL A 70 6.613 1.589 3.127 1.00 4.29 H new ATOM 0 HA VAL A 70 8.660 3.230 4.467 1.00 6.26 H new ATOM 0 HB VAL A 70 8.415 0.373 4.988 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.779 1.256 6.951 1.00 9.76 H new ATOM 0 HG12 VAL A 70 10.512 1.732 5.401 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.556 2.910 6.332 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.335 0.809 7.110 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.030 2.491 6.616 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.270 1.151 5.726 1.00 8.54 H new ATOM 1131 N LEU A 71 10.378 2.029 2.763 1.00 12.71 N ATOM 1132 CA LEU A 71 11.091 1.472 1.656 1.00 16.06 C ATOM 1133 C LEU A 71 12.026 0.446 2.197 1.00 18.09 C ATOM 1134 O LEU A 71 12.095 0.213 3.403 1.00 19.26 O ATOM 1135 CB LEU A 71 11.835 2.624 0.960 1.00 17.10 C ATOM 1136 CG LEU A 71 11.077 3.899 0.552 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.100 4.965 0.125 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.023 3.629 -0.534 1.00 17.51 C ATOM 0 H LEU A 71 10.951 2.585 3.398 1.00 12.71 H new ATOM 0 HA LEU A 71 10.438 0.993 0.926 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.648 2.928 1.619 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.291 2.216 0.058 1.00 17.10 H new ATOM 0 HG LEU A 71 10.514 4.270 1.409 1.00 19.37 H new ATOM 0 HD11 LEU A 71 11.576 5.875 -0.167 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.768 5.182 0.958 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.681 4.594 -0.719 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.515 4.560 -0.788 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.511 3.228 -1.422 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.295 2.908 -0.163 1.00 17.51 H new ATOM 1150 N ARG A 72 12.730 -0.250 1.287 1.00 21.47 N ATOM 1151 CA ARG A 72 13.561 -1.335 1.706 1.00 25.83 C ATOM 1152 C ARG A 72 15.041 -1.163 1.674 1.00 27.74 C ATOM 1153 O ARG A 72 15.566 -0.498 0.782 1.00 30.65 O ATOM 1154 CB ARG A 72 13.392 -2.534 0.757 1.00 28.49 C ATOM 1155 CG ARG A 72 11.992 -3.115 0.967 1.00 31.79 C ATOM 1156 CD ARG A 72 11.502 -3.736 -0.342 1.00 34.05 C ATOM 1157 NE ARG A 72 10.210 -4.360 0.058 1.00 35.08 N ATOM 1158 CZ ARG A 72 9.571 -5.195 -0.813 1.00 34.67 C ATOM 1159 NH1 ARG A 72 9.784 -5.215 -2.161 1.00 35.02 N ATOM 1160 NH2 ARG A 72 8.687 -6.111 -0.320 1.00 34.97 N ATOM 0 H ARG A 72 12.726 -0.068 0.283 1.00 21.47 H new ATOM 0 HA ARG A 72 13.227 -1.440 2.738 1.00 25.83 H new ATOM 0 HB2 ARG A 72 13.522 -2.221 -0.279 1.00 28.49 H new ATOM 0 HB3 ARG A 72 14.151 -3.289 0.959 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.012 -3.868 1.755 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.306 -2.333 1.291 1.00 31.79 H new ATOM 0 HD2 ARG A 72 11.366 -2.986 -1.121 1.00 34.05 H new ATOM 0 HD3 ARG A 72 12.205 -4.473 -0.729 1.00 34.05 H new ATOM 0 HE ARG A 72 9.806 -4.165 0.974 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.460 -4.576 -2.580 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.268 -5.869 -2.749 1.00 35.02 H new ATOM 0 HH21 ARG A 72 8.513 -6.163 0.684 1.00 34.97 H new ATOM 0 HH22 ARG A 72 8.200 -6.743 -0.955 1.00 34.97 H new ATOM 1174 N LEU A 73 15.762 -1.728 2.659 1.00 28.93 N ATOM 1175 CA LEU A 73 17.162 -1.440 2.687 1.00 30.76 C ATOM 1176 C LEU A 73 17.851 -2.380 1.758 1.00 32.18 C ATOM 1177 O LEU A 73 18.497 -1.930 0.812 1.00 32.31 O ATOM 1178 CB LEU A 73 17.598 -1.711 4.136 1.00 30.53 C ATOM 1179 CG LEU A 73 19.093 -1.550 4.463 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.443 -0.090 4.797 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.567 -2.376 5.670 1.00 29.57 C ATOM 0 H LEU A 73 15.407 -2.344 3.391 1.00 28.93 H new ATOM 0 HA LEU A 73 17.398 -0.420 2.384 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.036 -1.043 4.788 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.304 -2.729 4.392 1.00 30.53 H new ATOM 0 HG LEU A 73 19.591 -1.902 3.560 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.507 -0.013 5.023 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.207 0.545 3.943 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.864 0.234 5.662 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.631 -2.205 5.832 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.012 -2.074 6.558 1.00 29.57 H new ATOM 0 HD23 LEU A 73 19.395 -3.435 5.477 1.00 29.57 H new ATOM 1193 N ARG A 74 17.745 -3.693 2.030 1.00 33.82 N ATOM 1194 CA ARG A 74 18.478 -4.725 1.365 1.00 35.33 C ATOM 1195 C ARG A 74 17.635 -5.304 0.281 1.00 36.22 C ATOM 1196 O ARG A 74 18.107 -5.500 -0.838 1.00 36.70 O ATOM 1197 CB ARG A 74 18.828 -5.810 2.397 1.00 36.91 C ATOM 1198 CG ARG A 74 19.816 -6.757 1.712 1.00 38.62 C ATOM 1199 CD ARG A 74 19.994 -8.089 2.443 1.00 39.75 C ATOM 1200 NE ARG A 74 18.707 -8.820 2.270 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.955 -9.268 3.318 1.00 41.91 C ATOM 1202 NH1 ARG A 74 18.050 -8.803 4.598 1.00 42.75 N ATOM 1203 NH2 ARG A 74 17.074 -10.269 3.025 1.00 41.93 N ATOM 0 H ARG A 74 17.117 -4.052 2.749 1.00 33.82 H new ATOM 0 HA ARG A 74 19.392 -4.325 0.926 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.270 -5.368 3.290 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.934 -6.346 2.715 1.00 36.91 H new ATOM 0 HG2 ARG A 74 19.474 -6.953 0.696 1.00 38.62 H new ATOM 0 HG3 ARG A 74 20.784 -6.263 1.633 1.00 38.62 H new ATOM 0 HD2 ARG A 74 20.826 -8.657 2.025 1.00 39.75 H new ATOM 0 HD3 ARG A 74 20.215 -7.930 3.498 1.00 39.75 H new ATOM 0 HE ARG A 74 18.371 -8.994 1.323 1.00 41.13 H new ATOM 0 HH11 ARG A 74 18.720 -8.068 4.825 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.451 -9.190 5.327 1.00 42.75 H new ATOM 0 HH21 ARG A 74 17.012 -10.631 2.074 1.00 41.93 H new ATOM 0 HH22 ARG A 74 16.478 -10.655 3.758 1.00 41.93 H new ATOM 1217 N GLY A 75 16.324 -5.450 0.544 1.00 36.31 N ATOM 1218 CA GLY A 75 15.379 -5.998 -0.378 1.00 36.07 C ATOM 1219 C GLY A 75 14.298 -6.615 0.440 1.00 36.16 C ATOM 1220 O GLY A 75 13.113 -6.316 0.298 1.00 36.26 O ATOM 0 H GLY A 75 15.906 -5.176 1.433 1.00 36.31 H new ATOM 0 HA2 GLY A 75 14.977 -5.222 -1.029 1.00 36.07 H new ATOM 0 HA3 GLY A 75 15.851 -6.741 -1.021 1.00 36.07 H new ATOM 1224 N GLY A 76 14.644 -7.473 1.416 1.00 36.05 N ATOM 1225 CA GLY A 76 13.619 -8.152 2.146 1.00 36.19 C ATOM 1226 C GLY A 76 14.143 -8.491 3.534 1.00 36.20 C ATOM 1227 O GLY A 76 14.369 -9.688 3.858 1.00 36.13 O ATOM 1228 OXT GLY A 76 14.368 -7.532 4.320 1.00 36.27 O ATOM 0 H GLY A 76 15.601 -7.692 1.694 1.00 36.05 H new ATOM 0 HA2 GLY A 76 12.731 -7.524 2.221 1.00 36.19 H new ATOM 0 HA3 GLY A 76 13.323 -9.061 1.623 1.00 36.19 H new TER 1232 GLY A 76