USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 180:sc= 0.271 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.282 K(o=0.55,f=-0.066) USER MOD Set 2.1: A 7 THR OG1 : rot 111:sc= 0.353 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.376 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 174:sc= 1.21 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 170:sc= 1.03 USER MOD Single : A 1 MET CE :methyl 174:sc= -0.0488 (180deg=-0.154) USER MOD Single : A 1 MET N :NH3+ 152:sc= 1.12 (180deg=1.02) USER MOD Single : A 2 GLN : amide:sc= -0.0505 X(o=-0.05,f=-0.046) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.21 (180deg=1.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 161:sc= 0.842 (180deg=0.662) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.624 K(o=-0.62,f=-2.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 41 GLN : amide:sc= -0.776 K(o=-0.78,f=-4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -61:sc= 0.653 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.136 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 138:sc= 1.03 (180deg=0.644) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.522 K(o=0.52,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.038 -4.738 -4.295 1.00 0.78 N ATOM 2 CA MET A 1 12.537 -5.449 -3.099 1.00 0.70 C ATOM 3 C MET A 1 11.098 -5.836 -3.144 1.00 0.62 C ATOM 4 O MET A 1 10.441 -5.582 -4.152 1.00 0.68 O ATOM 5 CB MET A 1 12.754 -4.553 -1.866 1.00 0.75 C ATOM 6 CG MET A 1 11.944 -3.269 -1.672 1.00 0.79 C ATOM 7 SD MET A 1 12.563 -2.034 -0.491 1.00 1.10 S ATOM 8 CE MET A 1 10.989 -1.133 -0.398 1.00 0.84 C ATOM 0 H1 MET A 1 13.827 -4.117 -4.024 1.00 0.78 H new ATOM 0 H2 MET A 1 13.368 -5.430 -4.998 1.00 0.78 H new ATOM 0 H3 MET A 1 12.272 -4.166 -4.705 1.00 0.78 H new ATOM 0 HA MET A 1 13.100 -6.381 -3.055 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.584 -5.174 -0.986 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.807 -4.271 -1.858 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.851 -2.784 -2.644 1.00 0.79 H new ATOM 0 HG3 MET A 1 10.939 -3.553 -1.361 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.058 -0.357 0.364 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.774 -0.675 -1.364 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.188 -1.825 -0.139 1.00 0.84 H new ATOM 20 N GLN A 2 10.738 -6.534 -2.051 1.00 0.59 N ATOM 21 CA GLN A 2 9.387 -6.933 -1.804 1.00 0.56 C ATOM 22 C GLN A 2 8.895 -6.520 -0.460 1.00 0.50 C ATOM 23 O GLN A 2 9.609 -6.601 0.539 1.00 0.60 O ATOM 24 CB GLN A 2 9.054 -8.396 -2.144 1.00 0.71 C ATOM 25 CG GLN A 2 9.792 -9.398 -1.252 1.00 1.15 C ATOM 26 CD GLN A 2 9.442 -10.806 -1.712 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.904 -11.687 -1.044 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.754 -11.144 -2.992 1.00 1.72 N ATOM 0 H GLN A 2 11.395 -6.826 -1.328 1.00 0.59 H new ATOM 0 HA GLN A 2 8.814 -6.364 -2.536 1.00 0.56 H new ATOM 0 HB2 GLN A 2 7.980 -8.551 -2.045 1.00 0.71 H new ATOM 0 HB3 GLN A 2 9.309 -8.589 -3.186 1.00 0.71 H new ATOM 0 HG2 GLN A 2 10.868 -9.237 -1.312 1.00 1.15 H new ATOM 0 HG3 GLN A 2 9.506 -9.259 -0.209 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.202 -10.463 -3.605 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.540 -12.079 -3.339 1.00 1.72 H new ATOM 37 N ILE A 3 7.637 -6.051 -0.389 1.00 0.44 N ATOM 38 CA ILE A 3 6.851 -5.651 0.737 1.00 0.42 C ATOM 39 C ILE A 3 5.544 -6.365 0.725 1.00 0.40 C ATOM 40 O ILE A 3 4.949 -6.763 -0.275 1.00 0.50 O ATOM 41 CB ILE A 3 6.506 -4.203 0.927 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.780 -3.574 -0.273 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.887 -3.580 1.193 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.605 -2.063 -0.122 1.00 0.72 C ATOM 0 H ILE A 3 7.099 -5.938 -1.248 1.00 0.44 H new ATOM 0 HA ILE A 3 7.531 -5.902 1.552 1.00 0.42 H new ATOM 0 HB ILE A 3 5.789 -4.038 1.731 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.341 -3.783 -1.184 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.802 -4.041 -0.388 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.778 -2.507 1.351 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.327 -4.035 2.081 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.537 -3.756 0.336 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.087 -1.668 -0.996 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.020 -1.852 0.773 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.583 -1.590 -0.036 1.00 0.72 H new ATOM 56 N PHE A 4 5.055 -6.537 1.966 1.00 0.37 N ATOM 57 CA PHE A 4 3.818 -7.217 2.199 1.00 0.38 C ATOM 58 C PHE A 4 2.711 -6.236 2.380 1.00 0.39 C ATOM 59 O PHE A 4 2.905 -5.312 3.170 1.00 0.60 O ATOM 60 CB PHE A 4 4.008 -8.016 3.498 1.00 0.45 C ATOM 61 CG PHE A 4 5.274 -8.794 3.380 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.372 -9.802 2.450 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.263 -8.700 4.330 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.502 -10.580 2.357 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.310 -9.592 4.359 1.00 1.40 C ATOM 66 CZ PHE A 4 7.453 -10.511 3.347 1.00 0.85 C ATOM 0 H PHE A 4 5.518 -6.204 2.812 1.00 0.37 H new ATOM 0 HA PHE A 4 3.561 -7.860 1.357 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.052 -7.344 4.355 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.163 -8.685 3.661 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.546 -9.986 1.780 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.217 -7.912 5.067 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.641 -11.240 1.513 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.018 -9.570 5.175 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.306 -11.174 3.330 1.00 0.85 H new ATOM 76 N VAL A 5 1.541 -6.489 1.767 1.00 0.35 N ATOM 77 CA VAL A 5 0.356 -5.722 1.991 1.00 0.35 C ATOM 78 C VAL A 5 -0.690 -6.527 2.684 1.00 0.35 C ATOM 79 O VAL A 5 -0.920 -7.622 2.171 1.00 0.46 O ATOM 80 CB VAL A 5 -0.195 -5.190 0.702 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.503 -4.400 0.884 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.820 -4.214 0.085 1.00 0.56 C ATOM 0 H VAL A 5 1.416 -7.248 1.097 1.00 0.35 H new ATOM 0 HA VAL A 5 0.634 -4.885 2.631 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.389 -6.058 0.071 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.850 -4.042 -0.085 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.261 -5.048 1.324 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.326 -3.550 1.543 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.425 -3.823 -0.853 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.998 -3.389 0.775 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.758 -4.736 -0.105 1.00 0.56 H new ATOM 92 N LYS A 6 -1.284 -6.134 3.825 1.00 0.36 N ATOM 93 CA LYS A 6 -2.334 -6.933 4.375 1.00 0.39 C ATOM 94 C LYS A 6 -3.692 -6.350 4.181 1.00 0.46 C ATOM 95 O LYS A 6 -4.037 -5.249 4.608 1.00 0.53 O ATOM 96 CB LYS A 6 -2.026 -7.323 5.831 1.00 0.54 C ATOM 97 CG LYS A 6 -0.735 -8.106 6.080 1.00 1.22 C ATOM 98 CD LYS A 6 -0.825 -9.600 5.758 1.00 1.37 C ATOM 99 CE LYS A 6 0.263 -10.398 6.479 1.00 1.93 C ATOM 100 NZ LYS A 6 0.142 -11.852 6.228 1.00 2.09 N ATOM 0 H LYS A 6 -1.048 -5.293 4.352 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.365 -7.859 3.801 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.989 -6.410 6.426 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.860 -7.916 6.207 1.00 0.54 H new ATOM 0 HG2 LYS A 6 0.063 -7.666 5.482 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.450 -7.989 7.126 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -1.806 -9.977 6.048 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.732 -9.747 4.682 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.243 -10.054 6.150 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.202 -10.209 7.551 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.954 -12.346 6.649 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.738 -12.206 6.655 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 0.124 -12.027 5.203 1.00 2.09 H new ATOM 114 N THR A 7 -4.575 -7.206 3.637 1.00 0.58 N ATOM 115 CA THR A 7 -5.957 -6.941 3.382 1.00 0.78 C ATOM 116 C THR A 7 -6.964 -7.125 4.465 1.00 0.94 C ATOM 117 O THR A 7 -6.674 -7.703 5.511 1.00 0.99 O ATOM 118 CB THR A 7 -6.441 -7.537 2.094 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.794 -8.910 2.170 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.287 -7.454 1.080 1.00 0.92 C ATOM 0 H THR A 7 -4.304 -8.148 3.356 1.00 0.58 H new ATOM 0 HA THR A 7 -5.908 -5.854 3.311 1.00 0.78 H new ATOM 0 HB THR A 7 -7.335 -6.978 1.819 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.764 -9.004 2.070 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.607 -7.880 0.129 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.006 -6.411 0.934 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.430 -8.011 1.458 1.00 0.92 H new ATOM 128 N LEU A 8 -8.206 -6.723 4.144 1.00 1.17 N ATOM 129 CA LEU A 8 -9.415 -6.737 4.909 1.00 1.39 C ATOM 130 C LEU A 8 -9.880 -8.130 5.161 1.00 1.44 C ATOM 131 O LEU A 8 -10.426 -8.436 6.219 1.00 1.60 O ATOM 132 CB LEU A 8 -10.480 -6.023 4.060 1.00 1.66 C ATOM 133 CG LEU A 8 -10.321 -4.493 4.057 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.533 -3.859 5.441 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.015 -3.936 3.465 1.00 2.43 C ATOM 0 H LEU A 8 -8.381 -6.335 3.217 1.00 1.17 H new ATOM 0 HA LEU A 8 -9.248 -6.254 5.872 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.426 -6.390 3.035 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -11.470 -6.279 4.438 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.121 -4.203 3.376 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.407 -2.779 5.370 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.539 -4.084 5.794 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.803 -4.264 6.142 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.025 -2.847 3.521 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -8.166 -4.321 4.030 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.927 -4.245 2.423 1.00 2.43 H new ATOM 147 N THR A 9 -9.721 -9.009 4.155 1.00 1.41 N ATOM 148 CA THR A 9 -10.050 -10.400 4.208 1.00 1.51 C ATOM 149 C THR A 9 -9.028 -11.128 5.012 1.00 1.37 C ATOM 150 O THR A 9 -9.419 -11.925 5.864 1.00 1.62 O ATOM 151 CB THR A 9 -10.213 -10.939 2.818 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.090 -10.590 2.020 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.456 -10.417 2.076 1.00 2.08 C ATOM 0 H THR A 9 -9.340 -8.731 3.251 1.00 1.41 H new ATOM 0 HA THR A 9 -11.006 -10.548 4.711 1.00 1.51 H new ATOM 0 HB THR A 9 -10.317 -12.016 2.951 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.207 -10.949 1.116 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.496 -10.857 1.080 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.353 -10.692 2.631 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.400 -9.332 1.991 1.00 2.08 H new ATOM 161 N GLY A 10 -7.746 -10.823 4.746 1.00 1.18 N ATOM 162 CA GLY A 10 -6.632 -11.234 5.543 1.00 1.22 C ATOM 163 C GLY A 10 -5.627 -11.952 4.709 1.00 0.99 C ATOM 164 O GLY A 10 -5.026 -12.943 5.119 1.00 1.31 O ATOM 0 H GLY A 10 -7.473 -10.264 3.938 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.171 -10.363 6.009 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.974 -11.883 6.349 1.00 1.22 H new ATOM 168 N LYS A 11 -5.372 -11.409 3.505 1.00 0.73 N ATOM 169 CA LYS A 11 -4.562 -11.961 2.465 1.00 0.60 C ATOM 170 C LYS A 11 -3.295 -11.176 2.461 1.00 0.51 C ATOM 171 O LYS A 11 -3.311 -10.077 3.015 1.00 0.63 O ATOM 172 CB LYS A 11 -5.357 -11.770 1.163 1.00 0.75 C ATOM 173 CG LYS A 11 -4.575 -12.220 -0.073 1.00 0.87 C ATOM 174 CD LYS A 11 -5.424 -12.037 -1.333 1.00 1.04 C ATOM 175 CE LYS A 11 -4.971 -12.728 -2.621 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.052 -12.673 -3.631 1.00 1.40 N ATOM 0 H LYS A 11 -5.767 -10.507 3.239 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.324 -13.017 2.589 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.289 -12.333 1.224 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.626 -10.719 1.056 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.654 -11.643 -0.159 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.287 -13.266 0.031 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.433 -12.383 -1.107 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.492 -10.968 -1.536 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.075 -12.243 -3.008 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.708 -13.765 -2.414 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.756 -13.188 -4.485 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.912 -13.110 -3.243 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.248 -11.681 -3.876 1.00 1.40 H new ATOM 190 N THR A 12 -2.167 -11.683 1.932 1.00 0.49 N ATOM 191 CA THR A 12 -0.964 -10.918 1.828 1.00 0.48 C ATOM 192 C THR A 12 -0.747 -10.674 0.374 1.00 0.52 C ATOM 193 O THR A 12 -0.561 -11.631 -0.376 1.00 0.72 O ATOM 194 CB THR A 12 0.301 -11.609 2.241 1.00 0.64 C ATOM 195 OG1 THR A 12 0.104 -12.337 3.444 1.00 0.77 O ATOM 196 CG2 THR A 12 1.456 -10.600 2.359 1.00 0.78 C ATOM 0 H THR A 12 -2.089 -12.634 1.572 1.00 0.49 H new ATOM 0 HA THR A 12 -1.117 -10.056 2.478 1.00 0.48 H new ATOM 0 HB THR A 12 0.576 -12.328 1.469 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.883 -12.907 3.612 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.365 -11.121 2.660 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.617 -10.117 1.395 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.206 -9.846 3.106 1.00 0.78 H new ATOM 204 N ILE A 13 -0.615 -9.398 -0.029 1.00 0.48 N ATOM 205 CA ILE A 13 -0.273 -9.116 -1.389 1.00 0.55 C ATOM 206 C ILE A 13 1.186 -8.847 -1.260 1.00 0.51 C ATOM 207 O ILE A 13 1.543 -7.999 -0.444 1.00 0.56 O ATOM 208 CB ILE A 13 -0.979 -7.932 -1.981 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.489 -7.919 -1.694 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.751 -7.830 -3.499 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.158 -6.590 -2.040 1.00 1.55 C ATOM 0 H ILE A 13 -0.741 -8.581 0.568 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.556 -9.925 -2.062 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.538 -7.065 -1.489 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.967 -8.717 -2.262 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.653 -8.137 -0.639 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.279 -6.960 -3.889 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.315 -7.728 -3.701 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.128 -8.730 -3.985 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.223 -6.649 -1.813 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.705 -5.791 -1.453 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.024 -6.381 -3.101 1.00 1.55 H new ATOM 223 N THR A 14 2.013 -9.626 -1.982 1.00 0.55 N ATOM 224 CA THR A 14 3.417 -9.353 -1.986 1.00 0.54 C ATOM 225 C THR A 14 3.701 -8.725 -3.306 1.00 0.55 C ATOM 226 O THR A 14 3.535 -9.245 -4.408 1.00 0.72 O ATOM 227 CB THR A 14 4.305 -10.558 -1.903 1.00 0.67 C ATOM 228 OG1 THR A 14 3.977 -11.291 -0.732 1.00 1.08 O ATOM 229 CG2 THR A 14 5.768 -10.190 -1.599 1.00 1.03 C ATOM 0 H THR A 14 1.721 -10.423 -2.548 1.00 0.55 H new ATOM 0 HA THR A 14 3.628 -8.745 -1.106 1.00 0.54 H new ATOM 0 HB THR A 14 4.180 -11.076 -2.854 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.552 -12.082 -0.670 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.369 -11.098 -1.549 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.152 -9.543 -2.388 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.821 -9.667 -0.644 1.00 1.03 H new ATOM 237 N LEU A 15 4.093 -7.441 -3.219 1.00 0.50 N ATOM 238 CA LEU A 15 4.386 -6.532 -4.284 1.00 0.55 C ATOM 239 C LEU A 15 5.849 -6.371 -4.519 1.00 0.52 C ATOM 240 O LEU A 15 6.608 -6.330 -3.552 1.00 0.58 O ATOM 241 CB LEU A 15 3.909 -5.094 -4.021 1.00 0.69 C ATOM 242 CG LEU A 15 2.385 -4.974 -3.852 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.067 -3.533 -3.417 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.623 -5.199 -5.169 1.00 1.55 C ATOM 0 H LEU A 15 4.216 -6.997 -2.309 1.00 0.50 H new ATOM 0 HA LEU A 15 3.867 -6.986 -5.128 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.397 -4.716 -3.122 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.226 -4.458 -4.847 1.00 0.69 H new ATOM 0 HG LEU A 15 2.079 -5.729 -3.128 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.990 -3.421 -3.290 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.568 -3.319 -2.473 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.417 -2.837 -4.180 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.552 -5.103 -4.991 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.937 -4.456 -5.903 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.839 -6.198 -5.548 1.00 1.55 H new ATOM 256 N GLU A 16 6.314 -6.187 -5.767 1.00 0.59 N ATOM 257 CA GLU A 16 7.673 -5.890 -6.098 1.00 0.63 C ATOM 258 C GLU A 16 7.940 -4.439 -6.307 1.00 0.65 C ATOM 259 O GLU A 16 7.494 -3.931 -7.335 1.00 0.81 O ATOM 260 CB GLU A 16 8.090 -6.604 -7.394 1.00 0.76 C ATOM 261 CG GLU A 16 8.542 -8.051 -7.186 1.00 1.41 C ATOM 262 CD GLU A 16 9.003 -8.580 -8.537 1.00 1.52 C ATOM 263 OE1 GLU A 16 8.597 -8.052 -9.607 1.00 1.95 O ATOM 264 OE2 GLU A 16 9.844 -9.515 -8.467 1.00 1.92 O ATOM 0 H GLU A 16 5.711 -6.249 -6.587 1.00 0.59 H new ATOM 0 HA GLU A 16 8.245 -6.235 -5.237 1.00 0.63 H new ATOM 0 HB2 GLU A 16 7.251 -6.592 -8.090 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.900 -6.044 -7.861 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.352 -8.100 -6.458 1.00 1.41 H new ATOM 0 HG3 GLU A 16 7.724 -8.657 -6.795 1.00 1.41 H new ATOM 271 N VAL A 17 8.729 -3.818 -5.413 1.00 0.61 N ATOM 272 CA VAL A 17 9.074 -2.431 -5.475 1.00 0.63 C ATOM 273 C VAL A 17 10.509 -2.103 -5.243 1.00 0.65 C ATOM 274 O VAL A 17 11.232 -2.988 -4.785 1.00 0.76 O ATOM 275 CB VAL A 17 8.284 -1.651 -4.466 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.785 -1.786 -4.781 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.460 -2.118 -3.011 1.00 0.92 C ATOM 0 H VAL A 17 9.143 -4.300 -4.615 1.00 0.61 H new ATOM 0 HA VAL A 17 8.843 -2.160 -6.505 1.00 0.63 H new ATOM 0 HB VAL A 17 8.658 -0.630 -4.543 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.207 -1.221 -4.050 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.587 -1.397 -5.780 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.497 -2.836 -4.737 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.852 -1.497 -2.353 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.145 -3.158 -2.922 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.508 -2.031 -2.725 1.00 0.92 H new ATOM 287 N GLU A 18 10.835 -0.828 -5.517 1.00 0.68 N ATOM 288 CA GLU A 18 12.094 -0.345 -5.041 1.00 0.74 C ATOM 289 C GLU A 18 11.864 0.717 -4.022 1.00 0.71 C ATOM 290 O GLU A 18 10.743 1.189 -3.842 1.00 0.74 O ATOM 291 CB GLU A 18 12.935 0.139 -6.233 1.00 0.88 C ATOM 292 CG GLU A 18 13.211 -0.940 -7.282 1.00 1.16 C ATOM 293 CD GLU A 18 14.112 -1.991 -6.649 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.173 -1.610 -6.087 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.785 -3.208 -6.692 1.00 2.33 O ATOM 0 H GLU A 18 10.264 -0.163 -6.038 1.00 0.68 H new ATOM 0 HA GLU A 18 12.656 -1.140 -4.552 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.421 0.973 -6.712 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.886 0.521 -5.862 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.278 -1.391 -7.619 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.690 -0.505 -8.159 1.00 1.16 H new ATOM 302 N PRO A 19 12.755 1.097 -3.155 1.00 0.74 N ATOM 303 CA PRO A 19 12.502 2.024 -2.090 1.00 0.74 C ATOM 304 C PRO A 19 12.243 3.425 -2.529 1.00 0.70 C ATOM 305 O PRO A 19 11.713 4.211 -1.745 1.00 0.74 O ATOM 306 CB PRO A 19 13.711 1.856 -1.174 1.00 0.86 C ATOM 307 CG PRO A 19 14.827 1.683 -2.216 1.00 0.95 C ATOM 308 CD PRO A 19 14.098 0.565 -2.978 1.00 0.82 C ATOM 0 HA PRO A 19 11.566 1.808 -1.576 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.871 2.724 -0.535 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.618 0.990 -0.518 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.014 2.575 -2.814 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.783 1.377 -1.792 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.576 0.353 -3.935 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.090 -0.367 -2.413 1.00 0.82 H new ATOM 316 N SER A 20 12.523 3.596 -3.833 1.00 0.70 N ATOM 317 CA SER A 20 12.355 4.791 -4.600 1.00 0.74 C ATOM 318 C SER A 20 10.970 4.903 -5.139 1.00 0.71 C ATOM 319 O SER A 20 10.468 5.966 -5.501 1.00 0.80 O ATOM 320 CB SER A 20 13.452 4.929 -5.670 1.00 0.89 C ATOM 321 OG SER A 20 13.664 3.781 -6.478 1.00 1.45 O ATOM 0 H SER A 20 12.898 2.833 -4.397 1.00 0.70 H new ATOM 0 HA SER A 20 12.481 5.646 -3.936 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.199 5.767 -6.319 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.389 5.181 -5.174 1.00 0.89 H new ATOM 0 HG SER A 20 14.375 3.964 -7.127 1.00 1.45 H new ATOM 327 N ASP A 21 10.185 3.810 -5.155 1.00 0.70 N ATOM 328 CA ASP A 21 8.875 3.790 -5.728 1.00 0.73 C ATOM 329 C ASP A 21 7.864 4.567 -4.959 1.00 0.64 C ATOM 330 O ASP A 21 7.845 4.620 -3.730 1.00 0.66 O ATOM 331 CB ASP A 21 8.354 2.361 -5.960 1.00 0.87 C ATOM 332 CG ASP A 21 9.038 1.788 -7.194 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.663 2.509 -8.017 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.935 0.542 -7.348 1.00 1.50 O ATOM 0 H ASP A 21 10.470 2.915 -4.758 1.00 0.70 H new ATOM 0 HA ASP A 21 9.003 4.284 -6.691 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.560 1.738 -5.090 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.273 2.370 -6.097 1.00 0.87 H new ATOM 339 N THR A 22 6.851 5.183 -5.596 1.00 0.63 N ATOM 340 CA THR A 22 5.895 5.984 -4.897 1.00 0.58 C ATOM 341 C THR A 22 4.661 5.225 -4.549 1.00 0.53 C ATOM 342 O THR A 22 4.435 4.138 -5.080 1.00 0.58 O ATOM 343 CB THR A 22 5.570 7.304 -5.531 1.00 0.63 C ATOM 344 OG1 THR A 22 5.092 7.131 -6.857 1.00 0.70 O ATOM 345 CG2 THR A 22 6.784 8.249 -5.547 1.00 0.75 C ATOM 0 H THR A 22 6.694 5.125 -6.602 1.00 0.63 H new ATOM 0 HA THR A 22 6.409 6.243 -3.971 1.00 0.58 H new ATOM 0 HB THR A 22 4.788 7.757 -4.922 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.886 8.006 -7.247 1.00 0.70 H new ATOM 0 HG21 THR A 22 6.504 9.193 -6.015 1.00 0.75 H new ATOM 0 HG22 THR A 22 7.114 8.434 -4.525 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.595 7.790 -6.113 1.00 0.75 H new ATOM 353 N ILE A 23 3.825 5.782 -3.656 1.00 0.51 N ATOM 354 CA ILE A 23 2.608 5.134 -3.274 1.00 0.48 C ATOM 355 C ILE A 23 1.571 4.974 -4.332 1.00 0.48 C ATOM 356 O ILE A 23 0.931 3.929 -4.442 1.00 0.51 O ATOM 357 CB ILE A 23 2.119 5.638 -1.949 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.077 5.399 -0.770 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.725 5.077 -1.619 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.728 4.072 -0.384 1.00 0.73 C ATOM 0 H ILE A 23 3.990 6.679 -3.199 1.00 0.51 H new ATOM 0 HA ILE A 23 2.871 4.086 -3.130 1.00 0.48 H new ATOM 0 HB ILE A 23 2.065 6.720 -2.072 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.901 6.097 -0.917 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.536 5.728 0.117 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.398 5.461 -0.653 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.018 5.384 -2.389 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.770 3.989 -1.581 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.355 4.217 0.495 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.954 3.338 -0.161 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.340 3.713 -1.211 1.00 0.73 H new ATOM 372 N GLU A 24 1.532 5.942 -5.265 1.00 0.50 N ATOM 373 CA GLU A 24 0.931 5.870 -6.561 1.00 0.53 C ATOM 374 C GLU A 24 1.231 4.655 -7.369 1.00 0.50 C ATOM 375 O GLU A 24 0.347 3.889 -7.752 1.00 0.55 O ATOM 376 CB GLU A 24 1.418 7.179 -7.205 1.00 0.64 C ATOM 377 CG GLU A 24 0.763 7.491 -8.552 1.00 0.95 C ATOM 378 CD GLU A 24 1.250 8.807 -9.142 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.010 9.915 -8.590 1.00 1.62 O ATOM 380 OE2 GLU A 24 1.930 8.777 -10.201 1.00 1.56 O ATOM 0 H GLU A 24 1.958 6.853 -5.096 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.153 5.771 -6.497 1.00 0.53 H new ATOM 0 HB2 GLU A 24 1.224 8.003 -6.519 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.498 7.125 -7.342 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.974 6.682 -9.252 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.319 7.530 -8.427 1.00 0.95 H new ATOM 387 N ASN A 25 2.538 4.369 -7.501 1.00 0.51 N ATOM 388 CA ASN A 25 3.106 3.292 -8.252 1.00 0.52 C ATOM 389 C ASN A 25 2.811 2.006 -7.560 1.00 0.47 C ATOM 390 O ASN A 25 2.562 0.965 -8.165 1.00 0.53 O ATOM 391 CB ASN A 25 4.622 3.526 -8.373 1.00 0.64 C ATOM 392 CG ASN A 25 4.857 4.389 -9.605 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.624 3.910 -10.714 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.419 5.622 -9.488 1.00 1.57 N ATOM 0 H ASN A 25 3.253 4.936 -7.046 1.00 0.51 H new ATOM 0 HA ASN A 25 2.677 3.246 -9.253 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.006 4.020 -7.480 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.150 2.577 -8.464 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.651 6.158 -10.324 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.608 6.011 -8.564 1.00 1.57 H new ATOM 401 N VAL A 26 2.805 1.997 -6.215 1.00 0.45 N ATOM 402 CA VAL A 26 2.552 0.850 -5.400 1.00 0.44 C ATOM 403 C VAL A 26 1.126 0.427 -5.482 1.00 0.40 C ATOM 404 O VAL A 26 0.838 -0.726 -5.804 1.00 0.44 O ATOM 405 CB VAL A 26 2.858 1.143 -3.961 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.335 0.171 -2.892 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.382 1.246 -3.776 1.00 0.62 C ATOM 0 H VAL A 26 2.987 2.837 -5.666 1.00 0.45 H new ATOM 0 HA VAL A 26 3.195 0.053 -5.773 1.00 0.44 H new ATOM 0 HB VAL A 26 2.314 2.071 -3.786 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.638 0.519 -1.904 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.247 0.125 -2.943 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.749 -0.822 -3.069 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.608 1.459 -2.731 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.848 0.303 -4.063 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.771 2.049 -4.402 1.00 0.62 H new ATOM 417 N LYS A 27 0.140 1.326 -5.313 1.00 0.40 N ATOM 418 CA LYS A 27 -1.243 0.996 -5.463 1.00 0.41 C ATOM 419 C LYS A 27 -1.657 0.544 -6.821 1.00 0.38 C ATOM 420 O LYS A 27 -2.539 -0.304 -6.937 1.00 0.42 O ATOM 421 CB LYS A 27 -2.291 2.049 -5.066 1.00 0.51 C ATOM 422 CG LYS A 27 -2.197 2.617 -3.648 1.00 0.76 C ATOM 423 CD LYS A 27 -3.287 3.660 -3.397 1.00 0.82 C ATOM 424 CE LYS A 27 -2.888 5.094 -3.752 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.015 6.048 -3.855 1.00 1.11 N ATOM 0 H LYS A 27 0.307 2.302 -5.067 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.254 0.184 -4.736 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.222 2.879 -5.769 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.280 1.607 -5.190 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.289 1.809 -2.923 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.216 3.069 -3.499 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.171 3.389 -3.974 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.570 3.625 -2.345 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.190 5.459 -2.998 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.353 5.082 -4.702 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.655 7.020 -3.776 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.489 5.928 -4.773 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.694 5.867 -3.088 1.00 1.11 H new ATOM 439 N ALA A 28 -0.952 0.992 -7.875 1.00 0.39 N ATOM 440 CA ALA A 28 -1.065 0.616 -9.251 1.00 0.39 C ATOM 441 C ALA A 28 -0.761 -0.816 -9.525 1.00 0.36 C ATOM 442 O ALA A 28 -1.496 -1.451 -10.279 1.00 0.42 O ATOM 443 CB ALA A 28 -0.040 1.375 -10.111 1.00 0.51 C ATOM 0 H ALA A 28 -0.224 1.694 -7.746 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.104 0.841 -9.490 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.145 1.073 -11.153 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.216 2.447 -10.025 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.967 1.143 -9.766 1.00 0.51 H new ATOM 449 N LYS A 29 0.272 -1.382 -8.875 1.00 0.39 N ATOM 450 CA LYS A 29 0.633 -2.765 -8.860 1.00 0.43 C ATOM 451 C LYS A 29 -0.365 -3.708 -8.281 1.00 0.44 C ATOM 452 O LYS A 29 -0.386 -4.862 -8.706 1.00 0.54 O ATOM 453 CB LYS A 29 1.963 -2.902 -8.099 1.00 0.54 C ATOM 454 CG LYS A 29 3.165 -2.232 -8.767 1.00 0.65 C ATOM 455 CD LYS A 29 4.521 -2.202 -8.058 1.00 1.08 C ATOM 456 CE LYS A 29 5.457 -1.106 -8.568 1.00 1.24 C ATOM 457 NZ LYS A 29 5.894 -1.180 -9.981 1.00 1.44 N ATOM 0 H LYS A 29 0.909 -0.820 -8.311 1.00 0.39 H new ATOM 0 HA LYS A 29 0.702 -3.060 -9.907 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.839 -2.479 -7.102 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.183 -3.962 -7.970 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.314 -2.721 -9.730 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.886 -1.199 -8.974 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.359 -2.061 -6.989 1.00 1.08 H new ATOM 0 HD3 LYS A 29 5.007 -3.170 -8.182 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.963 -0.146 -8.419 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.348 -1.106 -7.940 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.522 -0.379 -10.192 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.405 -2.072 -10.140 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.062 -1.141 -10.604 1.00 1.44 H new ATOM 471 N ILE A 30 -1.218 -3.232 -7.357 1.00 0.41 N ATOM 472 CA ILE A 30 -2.345 -3.910 -6.796 1.00 0.44 C ATOM 473 C ILE A 30 -3.477 -3.987 -7.760 1.00 0.45 C ATOM 474 O ILE A 30 -4.147 -5.002 -7.946 1.00 0.56 O ATOM 475 CB ILE A 30 -2.784 -3.337 -5.481 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.590 -3.369 -4.511 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.974 -4.134 -4.920 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.790 -2.680 -3.162 1.00 1.32 C ATOM 0 H ILE A 30 -1.109 -2.294 -6.971 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.010 -4.927 -6.590 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.114 -2.307 -5.614 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.328 -4.411 -4.327 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.735 -2.908 -5.006 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.281 -3.706 -3.966 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.806 -4.088 -5.623 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.679 -5.173 -4.774 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.880 -2.770 -2.569 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.016 -1.626 -3.322 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.617 -3.152 -2.632 1.00 1.32 H new ATOM 490 N GLN A 31 -3.705 -2.852 -8.444 1.00 0.41 N ATOM 491 CA GLN A 31 -4.746 -2.818 -9.425 1.00 0.48 C ATOM 492 C GLN A 31 -4.502 -3.765 -10.549 1.00 0.52 C ATOM 493 O GLN A 31 -5.402 -4.464 -11.013 1.00 0.66 O ATOM 494 CB GLN A 31 -4.851 -1.386 -9.977 1.00 0.52 C ATOM 495 CG GLN A 31 -6.060 -1.114 -10.874 1.00 0.70 C ATOM 496 CD GLN A 31 -6.045 0.296 -11.444 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.051 1.012 -11.331 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.197 0.743 -12.013 1.00 1.43 N ATOM 0 H GLN A 31 -3.187 -1.982 -8.325 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.674 -3.124 -8.943 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.880 -0.692 -9.137 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.945 -1.165 -10.541 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.073 -1.835 -11.692 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.976 -1.263 -10.302 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -8.002 0.122 -12.090 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -7.256 1.700 -12.362 1.00 1.43 H new ATOM 507 N ASP A 32 -3.232 -3.979 -10.937 1.00 0.50 N ATOM 508 CA ASP A 32 -2.776 -4.959 -11.873 1.00 0.60 C ATOM 509 C ASP A 32 -2.978 -6.378 -11.470 1.00 0.65 C ATOM 510 O ASP A 32 -3.537 -7.223 -12.168 1.00 0.81 O ATOM 511 CB ASP A 32 -1.290 -4.619 -12.076 1.00 0.67 C ATOM 512 CG ASP A 32 -0.661 -5.491 -13.153 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.146 -5.379 -14.311 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.235 -6.299 -12.793 1.00 1.51 O ATOM 0 H ASP A 32 -2.464 -3.421 -10.565 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.366 -4.905 -12.788 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.190 -3.569 -12.352 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.753 -4.754 -11.137 1.00 0.67 H new ATOM 519 N LYS A 33 -2.591 -6.632 -10.207 1.00 0.62 N ATOM 520 CA LYS A 33 -2.648 -7.944 -9.641 1.00 0.73 C ATOM 521 C LYS A 33 -4.013 -8.348 -9.200 1.00 0.69 C ATOM 522 O LYS A 33 -4.500 -9.426 -9.537 1.00 0.83 O ATOM 523 CB LYS A 33 -1.585 -8.004 -8.533 1.00 0.85 C ATOM 524 CG LYS A 33 -1.453 -9.334 -7.787 1.00 1.31 C ATOM 525 CD LYS A 33 -0.247 -9.381 -6.848 1.00 1.71 C ATOM 526 CE LYS A 33 1.132 -9.397 -7.512 1.00 2.26 C ATOM 527 NZ LYS A 33 1.430 -10.668 -8.210 1.00 2.62 N ATOM 0 H LYS A 33 -2.234 -5.919 -9.571 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.422 -8.689 -10.403 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.618 -7.762 -8.974 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.807 -7.224 -7.804 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -2.361 -9.512 -7.211 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.372 -10.144 -8.512 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.297 -8.518 -6.184 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.335 -10.269 -6.222 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.194 -8.575 -8.226 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.895 -9.219 -6.754 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.376 -10.615 -8.638 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.401 -11.453 -7.529 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.722 -10.829 -8.954 1.00 2.62 H new ATOM 541 N GLU A 34 -4.634 -7.605 -8.268 1.00 0.63 N ATOM 542 CA GLU A 34 -5.788 -7.926 -7.485 1.00 0.67 C ATOM 543 C GLU A 34 -6.992 -7.255 -8.053 1.00 0.69 C ATOM 544 O GLU A 34 -8.078 -7.830 -8.093 1.00 0.95 O ATOM 545 CB GLU A 34 -5.651 -7.613 -5.985 1.00 0.73 C ATOM 546 CG GLU A 34 -4.585 -8.456 -5.284 1.00 0.83 C ATOM 547 CD GLU A 34 -4.997 -9.909 -5.097 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.186 -10.246 -4.848 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.017 -10.699 -5.044 1.00 1.37 O ATOM 0 H GLU A 34 -4.286 -6.674 -8.039 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.896 -9.009 -7.543 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.408 -6.558 -5.862 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.612 -7.777 -5.498 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -3.662 -8.418 -5.863 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.368 -8.018 -4.310 1.00 0.83 H new ATOM 556 N GLY A 35 -6.807 -6.076 -8.673 1.00 0.63 N ATOM 557 CA GLY A 35 -7.848 -5.447 -9.424 1.00 0.68 C ATOM 558 C GLY A 35 -8.632 -4.443 -8.650 1.00 0.76 C ATOM 559 O GLY A 35 -9.723 -4.045 -9.055 1.00 1.12 O ATOM 0 H GLY A 35 -5.930 -5.555 -8.653 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.410 -4.958 -10.294 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.527 -6.214 -9.797 1.00 0.68 H new ATOM 563 N ILE A 36 -8.083 -3.929 -7.536 1.00 0.70 N ATOM 564 CA ILE A 36 -8.742 -2.933 -6.748 1.00 0.76 C ATOM 565 C ILE A 36 -8.346 -1.573 -7.209 1.00 0.71 C ATOM 566 O ILE A 36 -7.139 -1.340 -7.133 1.00 0.73 O ATOM 567 CB ILE A 36 -8.408 -3.045 -5.289 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.269 -4.460 -4.702 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.371 -2.224 -4.415 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.780 -4.559 -3.258 1.00 1.16 C ATOM 0 H ILE A 36 -7.170 -4.207 -7.176 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.813 -3.094 -6.874 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.400 -2.631 -5.260 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.239 -4.952 -4.767 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.582 -5.024 -5.333 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.094 -2.333 -3.367 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.313 -1.173 -4.698 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.390 -2.583 -4.560 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.725 -5.607 -2.964 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.792 -4.107 -3.177 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.474 -4.034 -2.602 1.00 1.16 H new ATOM 582 N PRO A 37 -9.175 -0.652 -7.602 1.00 0.75 N ATOM 583 CA PRO A 37 -8.780 0.609 -8.159 1.00 0.79 C ATOM 584 C PRO A 37 -8.113 1.443 -7.121 1.00 0.75 C ATOM 585 O PRO A 37 -8.551 1.317 -5.978 1.00 0.75 O ATOM 586 CB PRO A 37 -9.993 1.358 -8.710 1.00 0.95 C ATOM 587 CG PRO A 37 -11.159 0.367 -8.568 1.00 1.02 C ATOM 588 CD PRO A 37 -10.609 -0.824 -7.767 1.00 0.85 C ATOM 0 HA PRO A 37 -8.082 0.417 -8.974 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.181 2.274 -8.150 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.842 1.646 -9.750 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.002 0.828 -8.053 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.520 0.046 -9.545 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.097 -0.883 -6.794 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.820 -1.759 -8.287 1.00 0.85 H new ATOM 596 N PRO A 38 -7.121 2.213 -7.456 1.00 0.81 N ATOM 597 CA PRO A 38 -6.241 2.869 -6.535 1.00 0.85 C ATOM 598 C PRO A 38 -6.922 3.917 -5.724 1.00 0.89 C ATOM 599 O PRO A 38 -6.421 4.252 -4.652 1.00 0.99 O ATOM 600 CB PRO A 38 -5.141 3.569 -7.330 1.00 1.01 C ATOM 601 CG PRO A 38 -5.843 3.827 -8.672 1.00 1.25 C ATOM 602 CD PRO A 38 -6.689 2.552 -8.804 1.00 0.98 C ATOM 0 HA PRO A 38 -5.859 2.102 -5.861 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.817 4.494 -6.853 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.257 2.942 -7.444 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.455 4.729 -8.652 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.136 3.940 -9.493 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.545 2.718 -9.457 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.107 1.741 -9.242 1.00 0.98 H new ATOM 610 N ASP A 39 -8.035 4.490 -6.215 1.00 0.96 N ATOM 611 CA ASP A 39 -8.856 5.485 -5.598 1.00 1.11 C ATOM 612 C ASP A 39 -9.552 4.905 -4.415 1.00 1.00 C ATOM 613 O ASP A 39 -9.808 5.627 -3.453 1.00 1.14 O ATOM 614 CB ASP A 39 -9.688 6.136 -6.717 1.00 1.39 C ATOM 615 CG ASP A 39 -8.802 6.432 -7.917 1.00 1.73 C ATOM 616 OD1 ASP A 39 -7.873 7.281 -7.839 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.231 5.841 -8.944 1.00 2.25 O ATOM 0 H ASP A 39 -8.393 4.229 -7.134 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.314 6.313 -5.142 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.502 5.472 -7.010 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.143 7.058 -6.354 1.00 1.39 H new ATOM 622 N GLN A 40 -9.803 3.586 -4.344 1.00 0.87 N ATOM 623 CA GLN A 40 -10.526 2.924 -3.302 1.00 0.84 C ATOM 624 C GLN A 40 -9.611 2.505 -2.204 1.00 0.67 C ATOM 625 O GLN A 40 -9.943 2.304 -1.037 1.00 0.80 O ATOM 626 CB GLN A 40 -11.302 1.682 -3.776 1.00 0.95 C ATOM 627 CG GLN A 40 -12.307 1.188 -2.733 1.00 1.32 C ATOM 628 CD GLN A 40 -13.001 -0.089 -3.185 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.669 -0.887 -4.060 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.205 -0.313 -2.594 1.00 2.02 N ATOM 0 H GLN A 40 -9.479 2.939 -5.063 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.250 3.659 -2.950 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.829 1.917 -4.701 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.597 0.882 -4.005 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -11.794 1.009 -1.788 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.052 1.962 -2.549 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.538 0.313 -1.861 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.775 -1.107 -2.884 1.00 2.02 H new ATOM 639 N GLN A 41 -8.305 2.445 -2.522 1.00 0.56 N ATOM 640 CA GLN A 41 -7.224 2.036 -1.681 1.00 0.51 C ATOM 641 C GLN A 41 -6.760 3.137 -0.791 1.00 0.49 C ATOM 642 O GLN A 41 -6.505 4.256 -1.233 1.00 0.65 O ATOM 643 CB GLN A 41 -5.999 1.521 -2.455 1.00 0.67 C ATOM 644 CG GLN A 41 -6.333 0.251 -3.242 1.00 0.69 C ATOM 645 CD GLN A 41 -5.031 -0.225 -3.871 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.018 -0.332 -3.182 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.130 -0.563 -5.184 1.00 0.61 N ATOM 0 H GLN A 41 -7.979 2.707 -3.452 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.641 1.217 -1.095 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.647 2.293 -3.139 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.186 1.317 -1.759 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.749 -0.514 -2.586 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.081 0.455 -4.008 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.014 -0.439 -5.677 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.320 -0.940 -5.676 1.00 0.61 H new ATOM 656 N ARG A 42 -6.709 2.911 0.534 1.00 0.47 N ATOM 657 CA ARG A 42 -6.061 3.815 1.431 1.00 0.55 C ATOM 658 C ARG A 42 -4.980 3.012 2.070 1.00 0.46 C ATOM 659 O ARG A 42 -5.234 1.905 2.540 1.00 0.52 O ATOM 660 CB ARG A 42 -7.041 4.409 2.457 1.00 0.73 C ATOM 661 CG ARG A 42 -7.947 5.537 1.957 1.00 1.04 C ATOM 662 CD ARG A 42 -8.977 6.006 2.987 1.00 1.28 C ATOM 663 NE ARG A 42 -9.531 7.273 2.431 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.625 7.966 2.864 1.00 2.19 C ATOM 665 NH1 ARG A 42 -11.560 7.494 3.739 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.901 9.172 2.287 1.00 2.78 N ATOM 0 H ARG A 42 -7.121 2.095 0.986 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.656 4.684 0.913 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.673 3.604 2.832 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.465 4.783 3.303 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.328 6.385 1.665 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.470 5.200 1.062 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.760 5.262 3.129 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.515 6.171 3.960 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.034 7.669 1.633 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -11.470 6.553 4.123 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -12.348 8.082 4.009 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.296 9.535 1.551 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.712 9.710 2.592 1.00 2.78 H new ATOM 680 N LEU A 43 -3.704 3.436 2.126 1.00 0.46 N ATOM 681 CA LEU A 43 -2.692 2.687 2.803 1.00 0.42 C ATOM 682 C LEU A 43 -2.374 3.293 4.127 1.00 0.43 C ATOM 683 O LEU A 43 -2.146 4.501 4.185 1.00 0.55 O ATOM 684 CB LEU A 43 -1.355 2.498 2.067 1.00 0.55 C ATOM 685 CG LEU A 43 -1.527 1.586 0.841 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.292 1.697 -0.070 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.794 0.103 1.143 1.00 1.12 C ATOM 0 H LEU A 43 -3.373 4.302 1.700 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.150 1.701 2.881 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.968 3.467 1.753 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.620 2.066 2.746 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.430 1.951 0.351 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.420 1.049 -0.937 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.177 2.729 -0.402 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.597 1.392 0.483 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.899 -0.446 0.207 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.961 -0.308 1.713 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.712 0.009 1.723 1.00 1.12 H new ATOM 699 N ILE A 44 -2.181 2.427 5.137 1.00 0.42 N ATOM 700 CA ILE A 44 -1.806 2.911 6.429 1.00 0.46 C ATOM 701 C ILE A 44 -0.508 2.226 6.684 1.00 0.42 C ATOM 702 O ILE A 44 -0.337 1.129 6.153 1.00 0.53 O ATOM 703 CB ILE A 44 -2.726 2.434 7.513 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.200 2.726 7.184 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.452 3.151 8.847 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.591 4.201 7.254 1.00 1.27 C ATOM 0 H ILE A 44 -2.281 1.415 5.064 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.802 4.001 6.438 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.542 1.362 7.590 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.415 2.355 6.182 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.830 2.164 7.874 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.138 2.779 9.608 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.425 2.959 9.159 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.598 4.224 8.720 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.647 4.310 7.007 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.414 4.577 8.262 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.992 4.770 6.543 1.00 1.27 H new ATOM 718 N PHE A 45 0.437 2.864 7.398 1.00 0.42 N ATOM 719 CA PHE A 45 1.670 2.291 7.840 1.00 0.46 C ATOM 720 C PHE A 45 1.736 2.784 9.245 1.00 0.68 C ATOM 721 O PHE A 45 1.986 3.952 9.536 1.00 1.50 O ATOM 722 CB PHE A 45 2.784 2.833 6.930 1.00 0.56 C ATOM 723 CG PHE A 45 4.107 2.339 7.407 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.314 0.998 7.631 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.095 3.268 7.635 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.556 0.592 8.058 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.326 2.853 8.085 1.00 1.33 C ATOM 728 CZ PHE A 45 6.552 1.512 8.291 1.00 1.02 C ATOM 0 H PHE A 45 0.333 3.838 7.683 1.00 0.42 H new ATOM 0 HA PHE A 45 1.764 1.206 7.798 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.615 2.513 5.902 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.770 3.923 6.931 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.521 0.282 7.475 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.905 4.317 7.462 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.752 -0.459 8.212 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.108 3.573 8.275 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.519 1.179 8.638 1.00 1.02 H new ATOM 738 N ALA A 46 1.464 1.862 10.185 1.00 0.81 N ATOM 739 CA ALA A 46 1.468 2.053 11.602 1.00 0.96 C ATOM 740 C ALA A 46 0.353 2.888 12.129 1.00 0.97 C ATOM 741 O ALA A 46 -0.701 2.424 12.560 1.00 1.21 O ATOM 742 CB ALA A 46 2.852 2.404 12.175 1.00 1.20 C ATOM 0 H ALA A 46 1.221 0.904 9.931 1.00 0.81 H new ATOM 0 HA ALA A 46 1.244 1.064 12.002 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.777 2.534 13.255 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.552 1.598 11.955 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.209 3.329 11.722 1.00 1.20 H new ATOM 748 N GLY A 47 0.509 4.202 11.891 1.00 0.99 N ATOM 749 CA GLY A 47 -0.356 5.240 12.363 1.00 1.10 C ATOM 750 C GLY A 47 -0.582 6.359 11.405 1.00 1.03 C ATOM 751 O GLY A 47 -1.341 7.266 11.744 1.00 1.30 O ATOM 0 H GLY A 47 1.285 4.562 11.336 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.320 4.800 12.618 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.061 5.649 13.283 1.00 1.10 H new ATOM 755 N LYS A 48 0.106 6.344 10.250 1.00 0.98 N ATOM 756 CA LYS A 48 -0.012 7.377 9.267 1.00 1.05 C ATOM 757 C LYS A 48 -0.789 6.851 8.110 1.00 0.84 C ATOM 758 O LYS A 48 -0.582 5.713 7.690 1.00 0.81 O ATOM 759 CB LYS A 48 1.338 7.704 8.606 1.00 1.42 C ATOM 760 CG LYS A 48 2.336 8.207 9.650 1.00 1.61 C ATOM 761 CD LYS A 48 3.653 8.386 8.891 1.00 1.87 C ATOM 762 CE LYS A 48 4.757 8.932 9.799 1.00 2.22 C ATOM 763 NZ LYS A 48 4.700 10.335 10.268 1.00 2.55 N ATOM 0 H LYS A 48 0.756 5.601 9.993 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.447 8.233 9.783 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.734 6.815 8.114 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.198 8.460 7.834 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.005 9.147 10.091 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.446 7.493 10.466 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.965 7.429 8.473 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.501 9.066 8.053 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.795 8.295 10.683 1.00 2.22 H new ATOM 0 HE3 LYS A 48 5.703 8.804 9.273 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.524 10.533 10.870 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.708 10.976 9.449 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 3.828 10.483 10.815 1.00 2.55 H new ATOM 777 N GLN A 49 -1.637 7.685 7.483 1.00 0.84 N ATOM 778 CA GLN A 49 -2.206 7.435 6.196 1.00 0.80 C ATOM 779 C GLN A 49 -1.257 7.929 5.159 1.00 0.72 C ATOM 780 O GLN A 49 -0.832 9.077 5.282 1.00 0.83 O ATOM 781 CB GLN A 49 -3.613 8.041 6.051 1.00 1.03 C ATOM 782 CG GLN A 49 -4.433 7.422 4.917 1.00 1.67 C ATOM 783 CD GLN A 49 -5.922 7.713 5.027 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.524 8.406 4.210 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.596 7.079 6.024 1.00 2.48 N ATOM 0 H GLN A 49 -1.939 8.570 7.890 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.350 6.363 6.065 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.153 7.914 6.989 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.522 9.113 5.879 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.065 7.800 3.963 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.279 6.343 4.913 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -6.089 6.506 6.698 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.609 7.177 6.098 1.00 2.48 H new ATOM 794 N LEU A 50 -0.871 7.136 4.143 1.00 0.69 N ATOM 795 CA LEU A 50 0.136 7.552 3.218 1.00 0.66 C ATOM 796 C LEU A 50 -0.318 8.410 2.088 1.00 0.72 C ATOM 797 O LEU A 50 -1.323 8.124 1.440 1.00 0.90 O ATOM 798 CB LEU A 50 0.798 6.322 2.576 1.00 0.65 C ATOM 799 CG LEU A 50 1.305 5.277 3.584 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.039 4.107 2.906 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.180 5.923 4.671 1.00 0.74 C ATOM 0 H LEU A 50 -1.256 6.209 3.963 1.00 0.69 H new ATOM 0 HA LEU A 50 0.808 8.151 3.833 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.081 5.846 1.907 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.635 6.654 1.962 1.00 0.65 H new ATOM 0 HG LEU A 50 0.421 4.858 4.064 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.375 3.400 3.664 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.362 3.604 2.215 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.901 4.487 2.357 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.521 5.156 5.367 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.042 6.402 4.207 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.597 6.669 5.211 1.00 0.74 H new ATOM 813 N GLU A 51 0.449 9.482 1.819 1.00 0.70 N ATOM 814 CA GLU A 51 0.243 10.372 0.718 1.00 0.76 C ATOM 815 C GLU A 51 0.694 9.767 -0.567 1.00 0.77 C ATOM 816 O GLU A 51 1.622 8.961 -0.543 1.00 1.23 O ATOM 817 CB GLU A 51 1.082 11.633 0.984 1.00 0.88 C ATOM 818 CG GLU A 51 0.493 12.610 2.005 1.00 1.35 C ATOM 819 CD GLU A 51 1.457 13.648 2.559 1.00 1.46 C ATOM 820 OE1 GLU A 51 2.308 14.122 1.760 1.00 1.89 O ATOM 821 OE2 GLU A 51 1.497 14.061 3.749 1.00 1.94 O ATOM 0 H GLU A 51 1.250 9.740 2.396 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.820 10.595 0.632 1.00 0.76 H new ATOM 0 HB2 GLU A 51 2.070 11.326 1.328 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.223 12.161 0.041 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.345 13.131 1.541 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.089 12.036 2.838 1.00 1.35 H new ATOM 828 N ASP A 52 0.065 10.074 -1.715 1.00 0.66 N ATOM 829 CA ASP A 52 0.268 9.443 -2.983 1.00 0.65 C ATOM 830 C ASP A 52 1.569 9.647 -3.680 1.00 0.60 C ATOM 831 O ASP A 52 2.073 8.733 -4.332 1.00 0.62 O ATOM 832 CB ASP A 52 -0.825 9.969 -3.928 1.00 0.81 C ATOM 833 CG ASP A 52 -2.207 9.773 -3.322 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.697 10.625 -2.533 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.782 8.697 -3.637 1.00 1.44 O ATOM 0 H ASP A 52 -0.634 10.815 -1.760 1.00 0.66 H new ATOM 0 HA ASP A 52 0.244 8.377 -2.756 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.659 11.027 -4.130 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.766 9.449 -4.884 1.00 0.81 H new ATOM 840 N GLY A 53 2.151 10.858 -3.614 1.00 0.68 N ATOM 841 CA GLY A 53 3.423 11.212 -4.163 1.00 0.73 C ATOM 842 C GLY A 53 4.534 11.158 -3.171 1.00 0.72 C ATOM 843 O GLY A 53 5.479 11.943 -3.231 1.00 0.97 O ATOM 0 H GLY A 53 1.700 11.643 -3.144 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.652 10.541 -4.991 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.364 12.219 -4.576 1.00 0.73 H new ATOM 847 N ARG A 54 4.409 10.294 -2.148 1.00 0.64 N ATOM 848 CA ARG A 54 5.548 10.005 -1.334 1.00 0.63 C ATOM 849 C ARG A 54 6.180 8.710 -1.712 1.00 0.59 C ATOM 850 O ARG A 54 5.539 7.898 -2.377 1.00 0.62 O ATOM 851 CB ARG A 54 5.272 10.068 0.179 1.00 0.69 C ATOM 852 CG ARG A 54 4.826 11.446 0.672 1.00 0.82 C ATOM 853 CD ARG A 54 5.929 12.505 0.689 1.00 1.18 C ATOM 854 NE ARG A 54 5.288 13.728 1.250 1.00 1.50 N ATOM 855 CZ ARG A 54 5.931 14.611 2.066 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.291 14.726 2.059 1.00 2.49 N ATOM 857 NH2 ARG A 54 5.239 15.569 2.750 1.00 2.48 N ATOM 0 H ARG A 54 3.549 9.809 -1.890 1.00 0.64 H new ATOM 0 HA ARG A 54 6.256 10.808 -1.539 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.503 9.337 0.429 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.175 9.776 0.715 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.012 11.798 0.038 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.423 11.344 1.680 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.772 12.186 1.302 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.315 12.688 -0.314 1.00 1.18 H new ATOM 0 HE ARG A 54 4.314 13.915 1.010 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.849 14.144 1.434 1.00 2.49 H new ATOM 0 HH12 ARG A 54 7.750 15.394 2.679 1.00 2.49 H new ATOM 0 HH21 ARG A 54 4.225 15.632 2.655 1.00 2.48 H new ATOM 0 HH22 ARG A 54 5.736 16.222 3.356 1.00 2.48 H new ATOM 871 N THR A 55 7.425 8.399 -1.306 1.00 0.63 N ATOM 872 CA THR A 55 8.057 7.140 -1.553 1.00 0.61 C ATOM 873 C THR A 55 7.917 6.224 -0.386 1.00 0.59 C ATOM 874 O THR A 55 7.184 6.460 0.573 1.00 0.64 O ATOM 875 CB THR A 55 9.505 7.342 -1.886 1.00 0.68 C ATOM 876 OG1 THR A 55 10.291 7.881 -0.833 1.00 0.75 O ATOM 877 CG2 THR A 55 9.671 8.187 -3.160 1.00 0.76 C ATOM 0 H THR A 55 8.014 9.050 -0.786 1.00 0.63 H new ATOM 0 HA THR A 55 7.559 6.676 -2.404 1.00 0.61 H new ATOM 0 HB THR A 55 9.890 6.337 -2.057 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.950 8.767 -0.591 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.732 8.316 -3.375 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.190 7.682 -3.997 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.210 9.163 -3.012 1.00 0.76 H new ATOM 885 N LEU A 56 8.603 5.068 -0.416 1.00 0.58 N ATOM 886 CA LEU A 56 8.715 4.144 0.668 1.00 0.59 C ATOM 887 C LEU A 56 9.861 4.484 1.557 1.00 0.64 C ATOM 888 O LEU A 56 9.864 4.174 2.748 1.00 0.70 O ATOM 889 CB LEU A 56 8.902 2.803 -0.060 1.00 0.60 C ATOM 890 CG LEU A 56 7.628 2.344 -0.790 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.841 1.429 -2.008 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.630 1.722 0.200 1.00 1.03 C ATOM 0 H LEU A 56 9.109 4.761 -1.247 1.00 0.58 H new ATOM 0 HA LEU A 56 7.856 4.141 1.340 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.716 2.895 -0.780 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.198 2.041 0.661 1.00 0.60 H new ATOM 0 HG LEU A 56 7.214 3.258 -1.216 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.875 1.170 -2.442 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.445 1.948 -2.752 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.354 0.520 -1.695 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.736 1.404 -0.336 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.088 0.860 0.685 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.357 2.460 0.954 1.00 1.03 H new ATOM 904 N SER A 57 10.915 5.106 0.999 1.00 0.68 N ATOM 905 CA SER A 57 11.987 5.648 1.775 1.00 0.75 C ATOM 906 C SER A 57 11.748 6.755 2.742 1.00 0.76 C ATOM 907 O SER A 57 12.198 6.789 3.886 1.00 0.84 O ATOM 908 CB SER A 57 13.256 5.969 0.967 1.00 0.84 C ATOM 909 OG SER A 57 14.410 6.187 1.766 1.00 1.19 O ATOM 0 H SER A 57 11.025 5.235 -0.007 1.00 0.68 H new ATOM 0 HA SER A 57 12.117 4.774 2.413 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.453 5.147 0.278 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.074 6.856 0.361 1.00 0.84 H new ATOM 0 HG SER A 57 15.176 6.384 1.187 1.00 1.19 H new ATOM 915 N ASP A 58 10.850 7.659 2.310 1.00 0.75 N ATOM 916 CA ASP A 58 10.302 8.696 3.126 1.00 0.78 C ATOM 917 C ASP A 58 9.709 8.210 4.403 1.00 0.77 C ATOM 918 O ASP A 58 9.787 8.916 5.407 1.00 0.86 O ATOM 919 CB ASP A 58 9.100 9.340 2.415 1.00 0.83 C ATOM 920 CG ASP A 58 9.554 10.365 1.386 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.451 11.185 1.716 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.061 10.337 0.227 1.00 1.86 O ATOM 0 H ASP A 58 10.492 7.667 1.355 1.00 0.75 H new ATOM 0 HA ASP A 58 11.143 9.365 3.312 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.507 8.567 1.926 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.454 9.820 3.150 1.00 0.83 H new ATOM 927 N TYR A 59 8.984 7.078 4.456 1.00 0.72 N ATOM 928 CA TYR A 59 8.322 6.520 5.594 1.00 0.73 C ATOM 929 C TYR A 59 9.162 5.518 6.307 1.00 0.76 C ATOM 930 O TYR A 59 8.758 5.049 7.369 1.00 0.89 O ATOM 931 CB TYR A 59 7.016 5.885 5.087 1.00 0.73 C ATOM 932 CG TYR A 59 6.026 6.908 4.649 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.593 7.898 5.500 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.543 6.957 3.363 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.674 8.831 5.085 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.654 7.913 2.931 1.00 0.70 C ATOM 937 CZ TYR A 59 4.161 8.850 3.808 1.00 0.74 C ATOM 938 OH TYR A 59 3.192 9.798 3.419 1.00 0.86 O ATOM 0 H TYR A 59 8.850 6.502 3.625 1.00 0.72 H new ATOM 0 HA TYR A 59 8.121 7.305 6.324 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.238 5.217 4.255 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.580 5.275 5.878 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.980 7.942 6.507 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.877 6.210 2.659 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.341 9.579 5.789 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.341 7.928 1.897 1.00 0.70 H new ATOM 0 HH TYR A 59 3.316 10.622 3.934 1.00 0.86 H new ATOM 948 N ASN A 60 10.364 5.209 5.787 1.00 0.74 N ATOM 949 CA ASN A 60 11.240 4.188 6.272 1.00 0.79 C ATOM 950 C ASN A 60 10.714 2.803 6.110 1.00 0.75 C ATOM 951 O ASN A 60 10.956 1.885 6.892 1.00 0.86 O ATOM 952 CB ASN A 60 11.827 4.379 7.681 1.00 0.95 C ATOM 953 CG ASN A 60 12.346 5.805 7.793 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.720 6.639 8.445 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.556 6.093 7.240 1.00 1.83 N ATOM 0 H ASN A 60 10.746 5.702 4.980 1.00 0.74 H new ATOM 0 HA ASN A 60 12.084 4.320 5.595 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.066 4.191 8.438 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.633 3.667 7.856 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.965 7.019 7.362 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.054 5.382 6.704 1.00 1.83 H new ATOM 962 N ILE A 61 9.952 2.615 5.018 1.00 0.67 N ATOM 963 CA ILE A 61 9.447 1.360 4.555 1.00 0.65 C ATOM 964 C ILE A 61 10.584 0.601 3.963 1.00 0.66 C ATOM 965 O ILE A 61 11.053 1.090 2.936 1.00 0.75 O ATOM 966 CB ILE A 61 8.208 1.370 3.710 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.070 2.097 4.446 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.831 -0.070 3.326 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.977 2.599 3.504 1.00 0.82 C ATOM 0 H ILE A 61 9.671 3.392 4.420 1.00 0.67 H new ATOM 0 HA ILE A 61 9.049 0.845 5.429 1.00 0.65 H new ATOM 0 HB ILE A 61 8.393 1.919 2.787 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.629 1.422 5.179 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.483 2.941 4.998 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.930 -0.059 2.712 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.648 -0.522 2.764 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.647 -0.651 4.230 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.202 3.103 4.082 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.408 3.298 2.787 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.540 1.755 2.971 1.00 0.82 H new ATOM 981 N GLN A 62 11.136 -0.417 4.647 1.00 0.67 N ATOM 982 CA GLN A 62 12.226 -1.176 4.115 1.00 0.70 C ATOM 983 C GLN A 62 11.711 -2.363 3.376 1.00 0.62 C ATOM 984 O GLN A 62 10.509 -2.455 3.130 1.00 0.64 O ATOM 985 CB GLN A 62 13.236 -1.531 5.219 1.00 0.85 C ATOM 986 CG GLN A 62 13.826 -0.257 5.825 1.00 1.27 C ATOM 987 CD GLN A 62 14.473 -0.527 7.176 1.00 1.57 C ATOM 988 OE1 GLN A 62 13.919 -0.202 8.224 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.682 -1.149 7.206 1.00 2.16 N ATOM 0 H GLN A 62 10.826 -0.716 5.572 1.00 0.67 H new ATOM 0 HA GLN A 62 12.774 -0.571 3.393 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.746 -2.118 5.995 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.033 -2.150 4.807 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.566 0.162 5.143 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.040 0.490 5.940 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.139 -1.417 6.335 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.132 -1.347 8.100 1.00 2.16 H new ATOM 998 N LYS A 63 12.594 -3.340 3.105 1.00 0.64 N ATOM 999 CA LYS A 63 12.113 -4.575 2.569 1.00 0.62 C ATOM 1000 C LYS A 63 11.378 -5.379 3.586 1.00 0.59 C ATOM 1001 O LYS A 63 11.615 -5.314 4.792 1.00 0.66 O ATOM 1002 CB LYS A 63 13.261 -5.375 1.929 1.00 0.74 C ATOM 1003 CG LYS A 63 14.173 -5.961 3.008 1.00 0.89 C ATOM 1004 CD LYS A 63 15.314 -6.783 2.404 1.00 1.11 C ATOM 1005 CE LYS A 63 16.278 -7.253 3.497 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.651 -8.073 4.557 1.00 2.12 N ATOM 0 H LYS A 63 13.602 -3.282 3.249 1.00 0.64 H new ATOM 0 HA LYS A 63 11.393 -4.336 1.786 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.854 -6.177 1.314 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.839 -4.728 1.268 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.587 -5.153 3.612 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.586 -6.590 3.677 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.908 -7.645 1.875 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.852 -6.183 1.670 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.078 -7.830 3.034 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.740 -6.379 3.957 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.275 -8.870 4.794 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.499 -7.489 5.404 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 14.737 -8.437 4.219 1.00 2.12 H new ATOM 1020 N GLU A 64 10.486 -6.283 3.144 1.00 0.57 N ATOM 1021 CA GLU A 64 9.790 -7.164 4.031 1.00 0.58 C ATOM 1022 C GLU A 64 8.923 -6.503 5.047 1.00 0.56 C ATOM 1023 O GLU A 64 8.703 -6.964 6.166 1.00 0.70 O ATOM 1024 CB GLU A 64 10.738 -8.274 4.513 1.00 0.72 C ATOM 1025 CG GLU A 64 11.486 -9.154 3.508 1.00 0.96 C ATOM 1026 CD GLU A 64 12.598 -9.993 4.119 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.249 -11.055 4.701 1.00 1.71 O ATOM 1028 OE2 GLU A 64 13.759 -9.581 3.853 1.00 1.69 O ATOM 0 H GLU A 64 10.244 -6.405 2.161 1.00 0.57 H new ATOM 0 HA GLU A 64 9.007 -7.671 3.467 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.489 -7.802 5.147 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.155 -8.939 5.150 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.771 -9.818 3.021 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.911 -8.518 2.731 1.00 0.96 H new ATOM 1035 N SER A 65 8.387 -5.309 4.741 1.00 0.51 N ATOM 1036 CA SER A 65 7.641 -4.480 5.637 1.00 0.51 C ATOM 1037 C SER A 65 6.184 -4.629 5.360 1.00 0.43 C ATOM 1038 O SER A 65 5.802 -4.976 4.243 1.00 0.50 O ATOM 1039 CB SER A 65 8.023 -2.998 5.494 1.00 0.65 C ATOM 1040 OG SER A 65 7.470 -2.252 6.567 1.00 1.04 O ATOM 0 H SER A 65 8.480 -4.897 3.812 1.00 0.51 H new ATOM 0 HA SER A 65 7.874 -4.799 6.653 1.00 0.51 H new ATOM 0 HB2 SER A 65 9.108 -2.892 5.487 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.658 -2.609 4.543 1.00 0.65 H new ATOM 0 HG SER A 65 7.718 -1.309 6.472 1.00 1.04 H new ATOM 1046 N THR A 66 5.297 -4.379 6.339 1.00 0.45 N ATOM 1047 CA THR A 66 3.888 -4.593 6.215 1.00 0.45 C ATOM 1048 C THR A 66 3.119 -3.318 6.177 1.00 0.43 C ATOM 1049 O THR A 66 2.991 -2.525 7.110 1.00 0.58 O ATOM 1050 CB THR A 66 3.424 -5.449 7.355 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.226 -6.617 7.444 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.018 -6.006 7.073 1.00 0.78 C ATOM 0 H THR A 66 5.571 -4.014 7.251 1.00 0.45 H new ATOM 0 HA THR A 66 3.704 -5.095 5.265 1.00 0.45 H new ATOM 0 HB THR A 66 3.464 -4.826 8.249 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.917 -7.170 8.192 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.697 -6.625 7.911 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.319 -5.180 6.943 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.041 -6.608 6.165 1.00 0.78 H new ATOM 1060 N LEU A 67 2.520 -3.005 5.015 1.00 0.38 N ATOM 1061 CA LEU A 67 1.604 -1.908 4.967 1.00 0.38 C ATOM 1062 C LEU A 67 0.233 -2.443 5.192 1.00 0.37 C ATOM 1063 O LEU A 67 0.013 -3.589 4.805 1.00 0.50 O ATOM 1064 CB LEU A 67 1.697 -1.177 3.617 1.00 0.46 C ATOM 1065 CG LEU A 67 3.133 -0.761 3.252 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.036 0.191 2.048 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.847 0.003 4.379 1.00 1.31 C ATOM 0 H LEU A 67 2.663 -3.495 4.132 1.00 0.38 H new ATOM 0 HA LEU A 67 1.849 -1.181 5.741 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.302 -1.823 2.833 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.065 -0.290 3.647 1.00 0.46 H new ATOM 0 HG LEU A 67 3.703 -1.668 3.051 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.036 0.511 1.756 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.562 -0.325 1.213 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.441 1.063 2.320 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.855 0.267 4.058 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.291 0.911 4.612 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.903 -0.627 5.267 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.625 -1.630 5.834 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.948 -2.019 6.211 1.00 0.37 C ATOM 1081 C HIS A 68 -2.834 -1.386 5.192 1.00 0.35 C ATOM 1082 O HIS A 68 -2.955 -0.168 5.076 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.381 -1.526 7.601 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.210 -1.588 8.537 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.363 -2.667 8.693 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -0.572 -0.637 9.272 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.707 -2.308 9.451 1.00 1.41 C ATOM 1088 NE2 HIS A 68 0.630 -1.041 9.815 1.00 1.51 N ATOM 0 H HIS A 68 -0.391 -0.673 6.099 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.001 -3.107 6.257 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.756 -0.505 7.537 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.197 -2.142 7.980 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.517 -3.595 8.298 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -0.974 0.354 9.418 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.515 -2.972 9.720 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.648 -2.187 4.482 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.557 -1.686 3.501 1.00 0.38 C ATOM 1098 C LEU A 69 -5.911 -1.452 4.077 1.00 0.41 C ATOM 1099 O LEU A 69 -6.401 -2.308 4.812 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.714 -2.701 2.355 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.760 -2.433 1.260 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.535 -1.123 0.488 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.840 -3.460 0.117 1.00 1.14 C ATOM 0 H LEU A 69 -3.675 -3.201 4.592 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.144 -0.745 3.138 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.744 -2.799 1.867 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.945 -3.668 2.801 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.658 -2.445 1.878 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.314 -1.007 -0.266 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.572 -0.282 1.180 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.560 -1.150 0.001 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.614 -3.159 -0.589 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.880 -3.509 -0.396 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.083 -4.441 0.526 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.618 -0.351 3.765 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.998 -0.296 4.139 1.00 0.56 C ATOM 1117 C VAL A 70 -8.720 0.248 2.954 1.00 0.55 C ATOM 1118 O VAL A 70 -8.200 1.039 2.168 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.348 0.661 5.239 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.976 0.003 6.579 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.592 1.996 5.130 1.00 0.97 C ATOM 0 H VAL A 70 -6.256 0.468 3.276 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.255 -1.301 4.475 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.413 0.879 5.166 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.221 0.680 7.397 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.535 -0.925 6.696 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.908 -0.213 6.594 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.885 2.649 5.952 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.519 1.811 5.178 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.835 2.476 4.182 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.994 -0.129 2.746 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.677 0.292 1.562 1.00 0.84 C ATOM 1133 C LEU A 71 -11.791 1.240 1.844 1.00 0.85 C ATOM 1134 O LEU A 71 -12.374 1.229 2.927 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.324 -0.912 0.857 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.351 -1.820 0.086 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.259 -2.854 -0.601 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.427 -1.168 -0.957 1.00 2.78 C ATOM 0 H LEU A 71 -10.541 -0.711 3.380 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.918 0.776 0.948 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.843 -1.514 1.603 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.079 -0.543 0.163 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.633 -2.214 0.805 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.648 -3.548 -1.178 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.819 -3.405 0.154 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.954 -2.342 -1.267 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.800 -1.932 -1.417 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.030 -0.683 -1.725 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.795 -0.426 -0.470 1.00 2.78 H new