USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=21 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 7 THR OG1 : rot 128:sc= 2.06 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.978 USER MOD Single : A 1 MET CE :methyl 159:sc= 0 (180deg=-0.5) USER MOD Single : A 1 MET N :NH3+ 158:sc= 1.24 (180deg=1.07) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 154:sc= 1.23 (180deg=0.756) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0143 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.079 F(o=-1.1,f=-0.079) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 1.87 (180deg=1.65) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 1.14 (180deg=1.14) USER MOD Single : A 31 GLN : amide:sc= -0.286 K(o=-0.29,f=-3.1!) USER MOD Single : A 33 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00763) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 41 GLN : amide:sc= 0.25 K(o=0.25,f=-0.69) USER MOD Single : A 48 LYS NZ :NH3+ -168:sc=-0.00121 (180deg=-0.118) USER MOD Single : A 49 GLN : amide:sc= -0.0222 K(o=-0.022,f=-0.68) USER MOD Single : A 55 THR OG1 : rot -43:sc= 1.29 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 155:sc= 1.01 USER MOD Single : A 60 ASN : amide:sc= -0.0144 X(o=-0.014,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 63 LYS NZ :NH3+ 151:sc= 1.19 (180deg=1.18) USER MOD Single : A 65 SER OG : rot 95:sc= 1.16 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.64 X(o=-0.64,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.108 -4.653 -4.124 1.00 0.78 N ATOM 2 CA MET A 1 12.840 -5.139 -2.752 1.00 0.70 C ATOM 3 C MET A 1 11.436 -5.590 -2.538 1.00 0.62 C ATOM 4 O MET A 1 10.520 -5.249 -3.284 1.00 0.68 O ATOM 5 CB MET A 1 13.138 -4.216 -1.558 1.00 0.75 C ATOM 6 CG MET A 1 12.086 -3.199 -1.112 1.00 0.79 C ATOM 7 SD MET A 1 12.578 -1.845 -0.004 1.00 1.10 S ATOM 8 CE MET A 1 11.106 -0.820 -0.295 1.00 0.84 C ATOM 0 H1 MET A 1 13.941 -4.030 -4.115 1.00 0.78 H new ATOM 0 H2 MET A 1 13.289 -5.463 -4.750 1.00 0.78 H new ATOM 0 H3 MET A 1 12.283 -4.124 -4.472 1.00 0.78 H new ATOM 0 HA MET A 1 13.572 -5.946 -2.743 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.362 -4.852 -0.701 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.048 -3.664 -1.791 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.661 -2.751 -2.010 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.284 -3.750 -0.621 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.982 -0.119 0.531 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.227 -0.266 -1.226 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.226 -1.459 -0.364 1.00 0.84 H new ATOM 20 N GLN A 2 11.084 -6.307 -1.457 1.00 0.59 N ATOM 21 CA GLN A 2 9.720 -6.677 -1.239 1.00 0.56 C ATOM 22 C GLN A 2 9.182 -6.026 -0.012 1.00 0.50 C ATOM 23 O GLN A 2 9.821 -5.637 0.963 1.00 0.60 O ATOM 24 CB GLN A 2 9.628 -8.204 -1.393 1.00 0.71 C ATOM 25 CG GLN A 2 9.670 -8.734 -2.828 1.00 1.15 C ATOM 26 CD GLN A 2 9.758 -10.253 -2.833 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.846 -11.025 -3.129 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.952 -10.835 -2.547 1.00 1.72 N ATOM 0 H GLN A 2 11.735 -6.628 -0.741 1.00 0.59 H new ATOM 0 HA GLN A 2 9.025 -6.289 -1.984 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.448 -8.656 -0.835 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.702 -8.542 -0.928 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.778 -8.414 -3.366 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.527 -8.312 -3.353 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.753 -10.257 -2.293 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.047 -11.850 -2.586 1.00 1.72 H new ATOM 37 N ILE A 3 7.872 -5.720 -0.043 1.00 0.44 N ATOM 38 CA ILE A 3 7.097 -5.140 1.010 1.00 0.42 C ATOM 39 C ILE A 3 5.859 -5.968 1.025 1.00 0.40 C ATOM 40 O ILE A 3 5.528 -6.582 0.012 1.00 0.50 O ATOM 41 CB ILE A 3 6.821 -3.669 0.916 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.144 -3.260 -0.403 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.140 -2.904 1.121 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.846 -1.777 -0.616 1.00 0.72 C ATOM 0 H ILE A 3 7.309 -5.894 -0.876 1.00 0.44 H new ATOM 0 HA ILE A 3 7.658 -5.163 1.944 1.00 0.42 H new ATOM 0 HB ILE A 3 6.109 -3.411 1.700 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.777 -3.596 -1.224 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.204 -3.806 -0.481 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.953 -1.832 1.055 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.549 -3.141 2.103 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.854 -3.196 0.350 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.369 -1.637 -1.586 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.179 -1.423 0.170 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.777 -1.211 -0.584 1.00 0.72 H new ATOM 56 N PHE A 4 5.108 -6.046 2.138 1.00 0.37 N ATOM 57 CA PHE A 4 3.885 -6.778 2.257 1.00 0.38 C ATOM 58 C PHE A 4 2.746 -5.860 2.537 1.00 0.39 C ATOM 59 O PHE A 4 2.861 -4.893 3.289 1.00 0.60 O ATOM 60 CB PHE A 4 3.874 -7.792 3.412 1.00 0.45 C ATOM 61 CG PHE A 4 5.087 -8.657 3.461 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.046 -9.820 2.729 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.177 -8.381 4.253 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.123 -10.669 2.843 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.304 -9.169 4.286 1.00 1.40 C ATOM 66 CZ PHE A 4 7.257 -10.323 3.539 1.00 0.85 C ATOM 0 H PHE A 4 5.369 -5.572 3.003 1.00 0.37 H new ATOM 0 HA PHE A 4 3.792 -7.299 1.304 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.784 -7.254 4.356 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.991 -8.424 3.320 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.206 -10.057 2.093 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.147 -7.502 4.880 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.076 -11.639 2.370 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.175 -8.898 4.864 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.123 -10.967 3.499 1.00 0.85 H new ATOM 76 N VAL A 5 1.594 -6.117 1.892 1.00 0.35 N ATOM 77 CA VAL A 5 0.386 -5.376 2.076 1.00 0.35 C ATOM 78 C VAL A 5 -0.675 -6.309 2.552 1.00 0.35 C ATOM 79 O VAL A 5 -1.043 -7.182 1.768 1.00 0.46 O ATOM 80 CB VAL A 5 -0.124 -4.672 0.853 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.558 -4.125 0.945 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.883 -3.544 0.575 1.00 0.56 C ATOM 0 H VAL A 5 1.501 -6.873 1.214 1.00 0.35 H new ATOM 0 HA VAL A 5 0.624 -4.595 2.798 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.197 -5.397 0.042 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.822 -3.637 0.007 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.249 -4.946 1.134 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.621 -3.404 1.760 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.571 -2.987 -0.308 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.923 -2.872 1.432 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.871 -3.972 0.404 1.00 0.56 H new ATOM 92 N LYS A 6 -1.187 -6.096 3.778 1.00 0.36 N ATOM 93 CA LYS A 6 -2.242 -6.962 4.202 1.00 0.39 C ATOM 94 C LYS A 6 -3.610 -6.385 4.076 1.00 0.46 C ATOM 95 O LYS A 6 -3.761 -5.218 4.434 1.00 0.53 O ATOM 96 CB LYS A 6 -1.899 -7.369 5.645 1.00 0.54 C ATOM 97 CG LYS A 6 -2.544 -8.709 6.005 1.00 1.22 C ATOM 98 CD LYS A 6 -2.051 -9.330 7.314 1.00 1.37 C ATOM 99 CE LYS A 6 -2.299 -8.482 8.563 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.739 -9.194 9.732 1.00 2.09 N ATOM 0 H LYS A 6 -0.895 -5.375 4.437 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.293 -7.827 3.541 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.817 -7.440 5.759 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.243 -6.599 6.335 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.623 -8.571 6.069 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.361 -9.414 5.194 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.537 -10.296 7.446 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.981 -9.520 7.229 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.831 -7.503 8.456 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -3.367 -8.311 8.699 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.899 -8.630 10.591 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -2.206 -10.118 9.832 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.718 -9.335 9.596 1.00 2.09 H new ATOM 114 N THR A 7 -4.649 -7.122 3.644 1.00 0.58 N ATOM 115 CA THR A 7 -6.031 -6.761 3.573 1.00 0.78 C ATOM 116 C THR A 7 -6.754 -6.946 4.863 1.00 0.94 C ATOM 117 O THR A 7 -6.375 -7.730 5.732 1.00 0.99 O ATOM 118 CB THR A 7 -6.701 -7.419 2.404 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.789 -8.801 2.717 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.797 -7.310 1.163 1.00 0.92 C ATOM 0 H THR A 7 -4.501 -8.074 3.309 1.00 0.58 H new ATOM 0 HA THR A 7 -6.076 -5.687 3.394 1.00 0.78 H new ATOM 0 HB THR A 7 -7.669 -6.957 2.211 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.714 -9.103 2.605 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.285 -7.789 0.314 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.619 -6.259 0.934 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.846 -7.805 1.361 1.00 0.92 H new ATOM 128 N LEU A 8 -7.891 -6.295 5.170 1.00 1.17 N ATOM 129 CA LEU A 8 -8.864 -6.491 6.199 1.00 1.39 C ATOM 130 C LEU A 8 -9.288 -7.917 6.263 1.00 1.44 C ATOM 131 O LEU A 8 -9.482 -8.532 7.310 1.00 1.60 O ATOM 132 CB LEU A 8 -10.040 -5.501 6.180 1.00 1.66 C ATOM 133 CG LEU A 8 -10.773 -5.419 7.530 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.876 -5.139 8.748 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.833 -4.314 7.384 1.00 2.43 C ATOM 0 H LEU A 8 -8.165 -5.499 4.594 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.362 -6.251 7.136 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.671 -4.511 5.911 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.747 -5.799 5.406 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.202 -6.399 7.739 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.488 -5.100 9.649 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.136 -5.934 8.845 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.367 -4.184 8.614 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.385 -4.214 8.318 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.343 -3.369 7.148 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.523 -4.575 6.581 1.00 2.43 H new ATOM 147 N THR A 9 -9.456 -8.476 5.051 1.00 1.41 N ATOM 148 CA THR A 9 -9.846 -9.830 4.808 1.00 1.51 C ATOM 149 C THR A 9 -8.852 -10.873 5.188 1.00 1.37 C ATOM 150 O THR A 9 -9.218 -12.003 5.509 1.00 1.62 O ATOM 151 CB THR A 9 -10.357 -10.008 3.409 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.331 -9.639 2.499 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.472 -8.954 3.292 1.00 2.08 C ATOM 0 H THR A 9 -9.311 -7.950 4.189 1.00 1.41 H new ATOM 0 HA THR A 9 -10.667 -10.006 5.503 1.00 1.51 H new ATOM 0 HB THR A 9 -10.682 -11.028 3.202 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.652 -9.752 1.580 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.915 -9.002 2.297 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.239 -9.152 4.040 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.053 -7.961 3.456 1.00 2.08 H new ATOM 161 N GLY A 10 -7.544 -10.564 5.169 1.00 1.18 N ATOM 162 CA GLY A 10 -6.512 -11.435 5.640 1.00 1.22 C ATOM 163 C GLY A 10 -5.652 -11.990 4.558 1.00 0.99 C ATOM 164 O GLY A 10 -5.084 -13.080 4.592 1.00 1.31 O ATOM 0 H GLY A 10 -7.192 -9.676 4.813 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.885 -10.891 6.346 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.968 -12.260 6.188 1.00 1.22 H new ATOM 168 N LYS A 11 -5.463 -11.219 3.472 1.00 0.73 N ATOM 169 CA LYS A 11 -4.735 -11.580 2.295 1.00 0.60 C ATOM 170 C LYS A 11 -3.506 -10.740 2.354 1.00 0.51 C ATOM 171 O LYS A 11 -3.519 -9.511 2.399 1.00 0.63 O ATOM 172 CB LYS A 11 -5.496 -11.255 0.999 1.00 0.75 C ATOM 173 CG LYS A 11 -4.842 -11.864 -0.242 1.00 0.87 C ATOM 174 CD LYS A 11 -5.720 -11.661 -1.478 1.00 1.04 C ATOM 175 CE LYS A 11 -5.401 -12.555 -2.678 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.572 -12.556 -3.583 1.00 1.40 N ATOM 0 H LYS A 11 -5.847 -10.276 3.414 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.548 -12.654 2.274 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.519 -11.622 1.082 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.555 -10.173 0.879 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.866 -11.406 -0.405 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.672 -12.929 -0.083 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.759 -11.826 -1.193 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.637 -10.621 -1.792 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.518 -12.188 -3.201 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.177 -13.569 -2.347 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.260 -12.760 -4.554 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.247 -13.285 -3.276 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.033 -11.624 -3.556 1.00 1.40 H new ATOM 190 N THR A 12 -2.324 -11.336 2.119 1.00 0.49 N ATOM 191 CA THR A 12 -1.061 -10.668 2.050 1.00 0.48 C ATOM 192 C THR A 12 -0.754 -10.481 0.603 1.00 0.52 C ATOM 193 O THR A 12 -0.534 -11.483 -0.076 1.00 0.72 O ATOM 194 CB THR A 12 0.099 -11.385 2.676 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.259 -11.578 4.037 1.00 0.77 O ATOM 196 CG2 THR A 12 1.318 -10.448 2.680 1.00 0.78 C ATOM 0 H THR A 12 -2.245 -12.342 1.969 1.00 0.49 H new ATOM 0 HA THR A 12 -1.169 -9.745 2.619 1.00 0.48 H new ATOM 0 HB THR A 12 0.325 -12.311 2.147 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.465 -12.047 4.502 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.168 -10.959 3.133 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.566 -10.169 1.656 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.086 -9.551 3.254 1.00 0.78 H new ATOM 204 N ILE A 13 -0.601 -9.250 0.085 1.00 0.48 N ATOM 205 CA ILE A 13 -0.229 -8.925 -1.257 1.00 0.55 C ATOM 206 C ILE A 13 1.239 -8.669 -1.248 1.00 0.51 C ATOM 207 O ILE A 13 1.663 -7.604 -0.801 1.00 0.56 O ATOM 208 CB ILE A 13 -0.931 -7.817 -1.983 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.430 -7.794 -1.639 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.770 -8.051 -3.494 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.070 -6.575 -2.302 1.00 1.55 C ATOM 0 H ILE A 13 -0.750 -8.415 0.652 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.553 -9.788 -1.838 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.494 -6.864 -1.684 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.911 -8.708 -1.987 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.568 -7.752 -0.559 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.274 -7.255 -4.041 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.289 -8.053 -3.751 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.211 -9.011 -3.762 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.134 -6.548 -2.065 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.593 -5.667 -1.932 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.941 -6.639 -3.382 1.00 1.55 H new ATOM 223 N THR A 14 2.114 -9.618 -1.622 1.00 0.55 N ATOM 224 CA THR A 14 3.503 -9.281 -1.631 1.00 0.54 C ATOM 225 C THR A 14 3.822 -8.686 -2.958 1.00 0.55 C ATOM 226 O THR A 14 3.385 -9.079 -4.039 1.00 0.72 O ATOM 227 CB THR A 14 4.438 -10.420 -1.347 1.00 0.67 C ATOM 228 OG1 THR A 14 3.967 -11.232 -0.280 1.00 1.08 O ATOM 229 CG2 THR A 14 5.864 -9.970 -0.991 1.00 1.03 C ATOM 0 H THR A 14 1.880 -10.570 -1.904 1.00 0.55 H new ATOM 0 HA THR A 14 3.661 -8.580 -0.811 1.00 0.54 H new ATOM 0 HB THR A 14 4.469 -10.984 -2.279 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.599 -11.965 -0.123 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.484 -10.845 -0.798 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.285 -9.403 -1.821 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.836 -9.342 -0.100 1.00 1.03 H new ATOM 237 N LEU A 15 4.408 -7.476 -2.903 1.00 0.50 N ATOM 238 CA LEU A 15 4.683 -6.663 -4.047 1.00 0.55 C ATOM 239 C LEU A 15 6.163 -6.506 -4.133 1.00 0.52 C ATOM 240 O LEU A 15 6.943 -6.687 -3.200 1.00 0.58 O ATOM 241 CB LEU A 15 4.119 -5.239 -3.919 1.00 0.69 C ATOM 242 CG LEU A 15 2.584 -5.151 -3.909 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.126 -3.704 -3.653 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.856 -5.694 -5.150 1.00 1.55 C ATOM 0 H LEU A 15 4.702 -7.047 -2.026 1.00 0.50 H new ATOM 0 HA LEU A 15 4.229 -7.148 -4.911 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.500 -4.794 -3.000 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.498 -4.638 -4.746 1.00 0.69 H new ATOM 0 HG LEU A 15 2.298 -5.817 -3.095 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.037 -3.662 -3.650 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.505 -3.368 -2.688 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.511 -3.056 -4.440 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.780 -5.575 -5.022 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.179 -5.142 -6.032 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.092 -6.751 -5.277 1.00 1.55 H new ATOM 256 N GLU A 16 6.653 -6.092 -5.315 1.00 0.59 N ATOM 257 CA GLU A 16 8.023 -5.860 -5.652 1.00 0.63 C ATOM 258 C GLU A 16 8.219 -4.448 -6.088 1.00 0.65 C ATOM 259 O GLU A 16 7.684 -3.967 -7.085 1.00 0.81 O ATOM 260 CB GLU A 16 8.667 -6.821 -6.667 1.00 0.76 C ATOM 261 CG GLU A 16 10.100 -6.488 -7.089 1.00 1.41 C ATOM 262 CD GLU A 16 10.769 -7.693 -7.735 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.355 -8.559 -7.033 1.00 1.95 O ATOM 264 OE2 GLU A 16 10.778 -7.721 -8.994 1.00 1.92 O ATOM 0 H GLU A 16 6.034 -5.904 -6.103 1.00 0.59 H new ATOM 0 HA GLU A 16 8.553 -6.068 -4.722 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.658 -7.825 -6.243 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.043 -6.846 -7.560 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.093 -5.652 -7.789 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.675 -6.170 -6.219 1.00 1.41 H new ATOM 271 N VAL A 17 8.964 -3.709 -5.247 1.00 0.61 N ATOM 272 CA VAL A 17 9.248 -2.316 -5.396 1.00 0.63 C ATOM 273 C VAL A 17 10.684 -1.959 -5.218 1.00 0.65 C ATOM 274 O VAL A 17 11.396 -2.753 -4.607 1.00 0.76 O ATOM 275 CB VAL A 17 8.350 -1.551 -4.469 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.853 -1.904 -4.492 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.825 -1.674 -3.011 1.00 0.92 C ATOM 0 H VAL A 17 9.394 -4.109 -4.413 1.00 0.61 H new ATOM 0 HA VAL A 17 9.044 -2.039 -6.430 1.00 0.63 H new ATOM 0 HB VAL A 17 8.432 -0.536 -4.859 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.320 -1.278 -3.776 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.454 -1.732 -5.492 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.722 -2.953 -4.225 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.156 -1.110 -2.361 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.820 -2.723 -2.714 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.836 -1.277 -2.923 1.00 0.92 H new ATOM 287 N GLU A 18 11.130 -0.760 -5.634 1.00 0.68 N ATOM 288 CA GLU A 18 12.374 -0.156 -5.269 1.00 0.74 C ATOM 289 C GLU A 18 11.988 1.013 -4.428 1.00 0.71 C ATOM 290 O GLU A 18 10.858 1.404 -4.715 1.00 0.74 O ATOM 291 CB GLU A 18 13.151 0.319 -6.508 1.00 0.88 C ATOM 292 CG GLU A 18 14.597 0.752 -6.256 1.00 1.16 C ATOM 293 CD GLU A 18 15.442 -0.466 -5.912 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.686 -1.301 -6.823 1.00 2.35 O ATOM 295 OE2 GLU A 18 16.052 -0.504 -4.810 1.00 2.33 O ATOM 0 H GLU A 18 10.585 -0.175 -6.267 1.00 0.68 H new ATOM 0 HA GLU A 18 13.026 -0.858 -4.749 1.00 0.74 H new ATOM 0 HB2 GLU A 18 13.155 -0.486 -7.243 1.00 0.88 H new ATOM 0 HB3 GLU A 18 12.613 1.155 -6.954 1.00 0.88 H new ATOM 0 HG2 GLU A 18 14.998 1.248 -7.140 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.634 1.475 -5.441 1.00 1.16 H new ATOM 302 N PRO A 19 12.680 1.631 -3.518 1.00 0.74 N ATOM 303 CA PRO A 19 12.106 2.685 -2.732 1.00 0.74 C ATOM 304 C PRO A 19 11.831 3.944 -3.480 1.00 0.70 C ATOM 305 O PRO A 19 11.232 4.815 -2.851 1.00 0.74 O ATOM 306 CB PRO A 19 13.190 2.938 -1.688 1.00 0.86 C ATOM 307 CG PRO A 19 13.819 1.563 -1.408 1.00 0.95 C ATOM 308 CD PRO A 19 13.672 0.871 -2.773 1.00 0.82 C ATOM 0 HA PRO A 19 11.129 2.394 -2.346 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.935 3.642 -2.058 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.768 3.369 -0.780 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.861 1.644 -1.100 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.294 1.026 -0.618 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.624 0.852 -3.303 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.355 -0.165 -2.651 1.00 0.82 H new ATOM 316 N SER A 20 12.190 4.103 -4.766 1.00 0.70 N ATOM 317 CA SER A 20 11.845 5.160 -5.666 1.00 0.74 C ATOM 318 C SER A 20 10.543 4.902 -6.343 1.00 0.71 C ATOM 319 O SER A 20 10.120 5.685 -7.192 1.00 0.80 O ATOM 320 CB SER A 20 12.901 5.385 -6.762 1.00 0.89 C ATOM 321 OG SER A 20 13.352 4.172 -7.345 1.00 1.45 O ATOM 0 H SER A 20 12.788 3.414 -5.222 1.00 0.70 H new ATOM 0 HA SER A 20 11.783 6.051 -5.041 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.481 6.023 -7.540 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.752 5.918 -6.337 1.00 0.89 H new ATOM 0 HG SER A 20 14.019 4.369 -8.035 1.00 1.45 H new ATOM 327 N ASP A 21 9.825 3.841 -5.935 1.00 0.70 N ATOM 328 CA ASP A 21 8.472 3.626 -6.343 1.00 0.73 C ATOM 329 C ASP A 21 7.604 4.656 -5.705 1.00 0.64 C ATOM 330 O ASP A 21 7.689 4.917 -4.506 1.00 0.66 O ATOM 331 CB ASP A 21 7.989 2.248 -5.860 1.00 0.87 C ATOM 332 CG ASP A 21 7.858 1.286 -7.033 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.826 1.136 -7.823 1.00 1.50 O ATOM 334 OD2 ASP A 21 6.735 0.751 -7.235 1.00 1.69 O ATOM 0 H ASP A 21 10.190 3.121 -5.312 1.00 0.70 H new ATOM 0 HA ASP A 21 8.419 3.684 -7.430 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.691 1.846 -5.129 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.028 2.349 -5.356 1.00 0.87 H new ATOM 339 N THR A 22 6.700 5.300 -6.465 1.00 0.63 N ATOM 340 CA THR A 22 5.790 6.263 -5.927 1.00 0.58 C ATOM 341 C THR A 22 4.704 5.453 -5.307 1.00 0.53 C ATOM 342 O THR A 22 4.523 4.254 -5.512 1.00 0.58 O ATOM 343 CB THR A 22 5.277 7.231 -6.952 1.00 0.63 C ATOM 344 OG1 THR A 22 4.766 6.590 -8.112 1.00 0.70 O ATOM 345 CG2 THR A 22 6.528 8.040 -7.333 1.00 0.75 C ATOM 0 H THR A 22 6.599 5.150 -7.469 1.00 0.63 H new ATOM 0 HA THR A 22 6.281 6.909 -5.200 1.00 0.58 H new ATOM 0 HB THR A 22 4.451 7.823 -6.557 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.445 7.266 -8.745 1.00 0.70 H new ATOM 0 HG21 THR A 22 6.265 8.785 -8.084 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.921 8.541 -6.448 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.286 7.369 -7.737 1.00 0.75 H new ATOM 353 N ILE A 23 3.833 6.084 -4.501 1.00 0.51 N ATOM 354 CA ILE A 23 2.704 5.458 -3.887 1.00 0.48 C ATOM 355 C ILE A 23 1.585 5.391 -4.867 1.00 0.48 C ATOM 356 O ILE A 23 0.796 4.452 -4.772 1.00 0.51 O ATOM 357 CB ILE A 23 2.262 6.160 -2.637 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.455 6.510 -1.732 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.106 5.530 -1.843 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.211 5.358 -1.072 1.00 0.73 C ATOM 0 H ILE A 23 3.919 7.073 -4.267 1.00 0.51 H new ATOM 0 HA ILE A 23 3.003 4.453 -3.590 1.00 0.48 H new ATOM 0 HB ILE A 23 1.813 7.076 -3.020 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.168 7.083 -2.325 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.094 7.170 -0.943 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.892 6.141 -0.966 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.218 5.476 -2.473 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.387 4.526 -1.526 1.00 0.61 H new ATOM 0 HD11 ILE A 23 5.024 5.757 -0.465 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.529 4.791 -0.438 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.620 4.703 -1.841 1.00 0.73 H new ATOM 372 N GLU A 24 1.520 6.210 -5.933 1.00 0.50 N ATOM 373 CA GLU A 24 0.719 5.969 -7.093 1.00 0.53 C ATOM 374 C GLU A 24 1.053 4.633 -7.662 1.00 0.50 C ATOM 375 O GLU A 24 0.125 3.915 -8.030 1.00 0.55 O ATOM 376 CB GLU A 24 0.973 7.120 -8.080 1.00 0.64 C ATOM 377 CG GLU A 24 0.066 7.293 -9.300 1.00 0.95 C ATOM 378 CD GLU A 24 0.255 8.680 -9.897 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.360 8.973 -10.428 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.721 9.474 -9.966 1.00 1.62 O ATOM 0 H GLU A 24 2.050 7.080 -5.988 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.344 5.946 -6.855 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.934 8.049 -7.512 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.994 7.014 -8.447 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.297 6.533 -10.046 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.976 7.151 -9.012 1.00 0.95 H new ATOM 387 N ASN A 25 2.357 4.362 -7.856 1.00 0.51 N ATOM 388 CA ASN A 25 2.822 3.126 -8.401 1.00 0.52 C ATOM 389 C ASN A 25 2.434 1.918 -7.618 1.00 0.47 C ATOM 390 O ASN A 25 1.871 0.980 -8.182 1.00 0.53 O ATOM 391 CB ASN A 25 4.356 3.115 -8.508 1.00 0.64 C ATOM 392 CG ASN A 25 4.840 3.921 -9.705 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.959 4.392 -10.628 1.00 2.13 O flip ATOM 394 ND2 ASN A 25 6.029 3.980 -10.014 1.00 1.57 N flip ATOM 0 H ASN A 25 3.104 5.018 -7.628 1.00 0.51 H new ATOM 0 HA ASN A 25 2.341 3.070 -9.378 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.788 3.524 -7.595 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.708 2.087 -8.595 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.742 3.643 -9.366 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.303 4.366 -10.918 1.00 1.57 H new ATOM 401 N VAL A 26 2.811 1.784 -6.334 1.00 0.45 N ATOM 402 CA VAL A 26 2.393 0.772 -5.414 1.00 0.44 C ATOM 403 C VAL A 26 0.929 0.496 -5.423 1.00 0.40 C ATOM 404 O VAL A 26 0.542 -0.668 -5.331 1.00 0.44 O ATOM 405 CB VAL A 26 2.955 1.049 -4.050 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.718 -0.173 -3.147 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.478 1.204 -4.203 1.00 0.62 C ATOM 0 H VAL A 26 3.464 2.440 -5.905 1.00 0.45 H new ATOM 0 HA VAL A 26 2.815 -0.172 -5.760 1.00 0.44 H new ATOM 0 HB VAL A 26 2.488 1.937 -3.624 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.125 0.023 -2.155 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.648 -0.366 -3.069 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.213 -1.044 -3.576 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.923 1.407 -3.229 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.898 0.284 -4.609 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.693 2.031 -4.880 1.00 0.62 H new ATOM 417 N LYS A 27 0.116 1.567 -5.454 1.00 0.40 N ATOM 418 CA LYS A 27 -1.280 1.328 -5.651 1.00 0.41 C ATOM 419 C LYS A 27 -1.720 0.647 -6.900 1.00 0.38 C ATOM 420 O LYS A 27 -2.696 -0.101 -6.905 1.00 0.42 O ATOM 421 CB LYS A 27 -2.149 2.535 -5.261 1.00 0.51 C ATOM 422 CG LYS A 27 -1.964 2.888 -3.784 1.00 0.76 C ATOM 423 CD LYS A 27 -2.990 3.909 -3.289 1.00 0.82 C ATOM 424 CE LYS A 27 -2.736 5.365 -3.688 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.001 6.126 -3.583 1.00 1.11 N ATOM 0 H LYS A 27 0.400 2.541 -5.350 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.466 0.531 -4.931 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.885 3.393 -5.880 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.198 2.311 -5.457 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.042 1.981 -3.185 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -0.960 3.285 -3.632 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.972 3.617 -3.662 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.032 3.853 -2.201 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.978 5.805 -3.040 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.352 5.414 -4.707 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.882 7.060 -4.026 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.760 5.607 -4.069 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.251 6.247 -2.581 1.00 1.11 H new ATOM 439 N ALA A 28 -1.059 1.004 -8.016 1.00 0.39 N ATOM 440 CA ALA A 28 -1.324 0.461 -9.312 1.00 0.39 C ATOM 441 C ALA A 28 -0.886 -0.941 -9.561 1.00 0.36 C ATOM 442 O ALA A 28 -1.339 -1.677 -10.437 1.00 0.42 O ATOM 443 CB ALA A 28 -0.651 1.366 -10.357 1.00 0.51 C ATOM 0 H ALA A 28 -0.311 1.698 -8.015 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.411 0.429 -9.383 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.839 0.971 -11.355 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.059 2.374 -10.282 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.423 1.395 -10.175 1.00 0.51 H new ATOM 449 N LYS A 29 0.059 -1.413 -8.728 1.00 0.39 N ATOM 450 CA LYS A 29 0.523 -2.762 -8.645 1.00 0.43 C ATOM 451 C LYS A 29 -0.416 -3.633 -7.884 1.00 0.44 C ATOM 452 O LYS A 29 -0.491 -4.829 -8.166 1.00 0.54 O ATOM 453 CB LYS A 29 1.903 -2.735 -7.964 1.00 0.54 C ATOM 454 CG LYS A 29 3.118 -2.161 -8.694 1.00 0.65 C ATOM 455 CD LYS A 29 4.449 -2.467 -8.004 1.00 1.08 C ATOM 456 CE LYS A 29 5.600 -2.065 -8.929 1.00 1.24 C ATOM 457 NZ LYS A 29 5.657 -0.613 -9.206 1.00 1.44 N ATOM 0 H LYS A 29 0.534 -0.803 -8.062 1.00 0.39 H new ATOM 0 HA LYS A 29 0.588 -3.184 -9.648 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.792 -2.176 -7.035 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.147 -3.762 -7.691 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.144 -2.560 -9.708 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.003 -1.080 -8.780 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.517 -1.923 -7.062 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.513 -3.529 -7.765 1.00 1.08 H new ATOM 0 HE2 LYS A 29 6.542 -2.378 -8.480 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.502 -2.603 -9.872 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.416 -0.420 -9.890 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.747 -0.299 -9.600 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.848 -0.098 -8.323 1.00 1.44 H new ATOM 471 N ILE A 30 -1.328 -2.998 -7.126 1.00 0.41 N ATOM 472 CA ILE A 30 -2.419 -3.621 -6.442 1.00 0.44 C ATOM 473 C ILE A 30 -3.502 -3.905 -7.426 1.00 0.45 C ATOM 474 O ILE A 30 -4.178 -4.926 -7.544 1.00 0.56 O ATOM 475 CB ILE A 30 -2.802 -2.980 -5.142 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.604 -3.245 -4.215 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.120 -3.474 -4.522 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.809 -2.587 -2.851 1.00 1.32 C ATOM 0 H ILE A 30 -1.302 -1.989 -6.982 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.103 -4.589 -6.052 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.006 -1.921 -5.302 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.469 -4.319 -4.088 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.693 -2.862 -4.674 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.302 -2.946 -3.586 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.941 -3.282 -5.212 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.052 -4.544 -4.328 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.947 -2.790 -2.216 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.919 -1.510 -2.979 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.707 -2.990 -2.384 1.00 1.32 H new ATOM 490 N GLN A 31 -3.702 -2.849 -8.236 1.00 0.41 N ATOM 491 CA GLN A 31 -4.544 -2.817 -9.392 1.00 0.48 C ATOM 492 C GLN A 31 -4.268 -3.806 -10.471 1.00 0.52 C ATOM 493 O GLN A 31 -5.189 -4.509 -10.884 1.00 0.66 O ATOM 494 CB GLN A 31 -4.570 -1.397 -9.984 1.00 0.52 C ATOM 495 CG GLN A 31 -5.761 -1.222 -10.928 1.00 0.70 C ATOM 496 CD GLN A 31 -5.694 0.170 -11.541 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.728 0.892 -11.302 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.784 0.565 -12.252 1.00 1.43 N ATOM 0 H GLN A 31 -3.242 -1.954 -8.070 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.517 -3.121 -9.005 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.628 -0.664 -9.179 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.642 -1.206 -10.523 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.739 -1.981 -11.710 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.697 -1.351 -10.384 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.551 -0.087 -12.413 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.834 1.513 -12.624 1.00 1.43 H new ATOM 507 N ASP A 32 -3.007 -4.023 -10.884 1.00 0.50 N ATOM 508 CA ASP A 32 -2.569 -5.110 -11.703 1.00 0.60 C ATOM 509 C ASP A 32 -3.104 -6.440 -11.297 1.00 0.65 C ATOM 510 O ASP A 32 -3.443 -7.260 -12.149 1.00 0.81 O ATOM 511 CB ASP A 32 -1.032 -5.088 -11.650 1.00 0.67 C ATOM 512 CG ASP A 32 -0.342 -5.764 -12.826 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.684 -5.373 -13.975 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.486 -6.680 -12.577 1.00 1.55 O ATOM 0 H ASP A 32 -2.243 -3.397 -10.628 1.00 0.50 H new ATOM 0 HA ASP A 32 -2.953 -4.974 -12.714 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.699 -4.051 -11.599 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.707 -5.573 -10.729 1.00 0.67 H new ATOM 519 N LYS A 33 -3.057 -6.702 -9.978 1.00 0.62 N ATOM 520 CA LYS A 33 -3.361 -7.997 -9.455 1.00 0.73 C ATOM 521 C LYS A 33 -4.830 -8.201 -9.305 1.00 0.69 C ATOM 522 O LYS A 33 -5.372 -9.097 -9.951 1.00 0.83 O ATOM 523 CB LYS A 33 -2.715 -8.114 -8.064 1.00 0.85 C ATOM 524 CG LYS A 33 -1.193 -8.223 -8.174 1.00 1.31 C ATOM 525 CD LYS A 33 -0.550 -8.722 -6.878 1.00 1.71 C ATOM 526 CE LYS A 33 0.978 -8.648 -6.925 1.00 2.26 C ATOM 527 NZ LYS A 33 1.595 -9.380 -8.054 1.00 2.62 N ATOM 0 H LYS A 33 -2.807 -6.011 -9.270 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.979 -8.748 -10.147 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.978 -7.244 -7.462 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.110 -8.989 -7.548 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.938 -8.901 -8.988 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.779 -7.248 -8.430 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.915 -8.127 -6.041 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.857 -9.752 -6.695 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.277 -7.601 -6.981 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.377 -9.044 -5.991 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.630 -9.306 -7.991 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.316 -10.381 -8.013 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.273 -8.968 -8.953 1.00 2.62 H new ATOM 541 N GLU A 34 -5.413 -7.459 -8.348 1.00 0.63 N ATOM 542 CA GLU A 34 -6.757 -7.650 -7.896 1.00 0.67 C ATOM 543 C GLU A 34 -7.756 -6.788 -8.588 1.00 0.69 C ATOM 544 O GLU A 34 -8.940 -7.118 -8.565 1.00 0.95 O ATOM 545 CB GLU A 34 -6.719 -7.474 -6.369 1.00 0.73 C ATOM 546 CG GLU A 34 -5.890 -8.380 -5.457 1.00 0.83 C ATOM 547 CD GLU A 34 -6.649 -9.685 -5.256 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.029 -10.358 -6.251 1.00 1.48 O ATOM 549 OE2 GLU A 34 -6.995 -9.969 -4.079 1.00 1.37 O ATOM 0 H GLU A 34 -4.931 -6.697 -7.870 1.00 0.63 H new ATOM 0 HA GLU A 34 -7.112 -8.648 -8.153 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.385 -6.453 -6.181 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.750 -7.541 -6.022 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.914 -8.574 -5.901 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.713 -7.893 -4.498 1.00 0.83 H new ATOM 556 N GLY A 35 -7.306 -5.678 -9.201 1.00 0.63 N ATOM 557 CA GLY A 35 -8.182 -4.843 -9.964 1.00 0.68 C ATOM 558 C GLY A 35 -8.790 -3.658 -9.296 1.00 0.76 C ATOM 559 O GLY A 35 -9.544 -2.874 -9.870 1.00 1.12 O ATOM 0 H GLY A 35 -6.338 -5.359 -9.169 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.628 -4.487 -10.833 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.994 -5.467 -10.337 1.00 0.68 H new ATOM 563 N ILE A 36 -8.485 -3.452 -8.002 1.00 0.70 N ATOM 564 CA ILE A 36 -9.010 -2.385 -7.209 1.00 0.76 C ATOM 565 C ILE A 36 -8.362 -1.150 -7.733 1.00 0.71 C ATOM 566 O ILE A 36 -7.133 -1.195 -7.739 1.00 0.73 O ATOM 567 CB ILE A 36 -8.706 -2.627 -5.760 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.497 -3.877 -5.342 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.024 -1.437 -4.841 1.00 1.55 C ATOM 570 CD1 ILE A 36 -9.327 -4.162 -3.851 1.00 1.16 C ATOM 0 H ILE A 36 -7.845 -4.056 -7.487 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.095 -2.300 -7.273 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.631 -2.769 -5.648 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.553 -3.736 -5.570 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -9.158 -4.736 -5.921 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.775 -1.695 -3.812 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.437 -0.572 -5.150 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.085 -1.198 -4.909 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.897 -5.051 -3.583 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -8.272 -4.327 -3.630 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.690 -3.311 -3.274 1.00 1.16 H new ATOM 582 N PRO A 37 -9.052 -0.145 -8.183 1.00 0.75 N ATOM 583 CA PRO A 37 -8.410 1.052 -8.641 1.00 0.79 C ATOM 584 C PRO A 37 -7.754 1.895 -7.603 1.00 0.75 C ATOM 585 O PRO A 37 -8.431 1.785 -6.581 1.00 0.75 O ATOM 586 CB PRO A 37 -9.429 1.818 -9.482 1.00 0.95 C ATOM 587 CG PRO A 37 -10.745 1.378 -8.820 1.00 1.02 C ATOM 588 CD PRO A 37 -10.501 -0.035 -8.269 1.00 0.85 C ATOM 0 HA PRO A 37 -7.547 0.755 -9.237 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.281 2.897 -9.428 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.385 1.542 -10.536 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.026 2.064 -8.021 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.562 1.378 -9.542 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.968 -0.167 -7.293 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.919 -0.796 -8.928 1.00 0.85 H new ATOM 596 N PRO A 38 -6.676 2.612 -7.718 1.00 0.81 N ATOM 597 CA PRO A 38 -6.110 3.353 -6.628 1.00 0.85 C ATOM 598 C PRO A 38 -6.895 4.359 -5.860 1.00 0.89 C ATOM 599 O PRO A 38 -6.410 4.870 -4.853 1.00 0.99 O ATOM 600 CB PRO A 38 -4.898 4.066 -7.223 1.00 1.01 C ATOM 601 CG PRO A 38 -4.431 3.152 -8.366 1.00 1.25 C ATOM 602 CD PRO A 38 -5.746 2.505 -8.831 1.00 0.98 C ATOM 0 HA PRO A 38 -5.955 2.595 -5.860 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.163 5.057 -7.591 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.113 4.202 -6.479 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -3.951 3.715 -9.166 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -3.712 2.408 -8.023 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.137 3.012 -9.713 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.589 1.462 -9.106 1.00 0.98 H new ATOM 610 N ASP A 39 -8.074 4.793 -6.342 1.00 0.96 N ATOM 611 CA ASP A 39 -8.994 5.701 -5.731 1.00 1.11 C ATOM 612 C ASP A 39 -9.451 5.258 -4.385 1.00 1.00 C ATOM 613 O ASP A 39 -9.593 6.062 -3.464 1.00 1.14 O ATOM 614 CB ASP A 39 -10.248 5.834 -6.611 1.00 1.39 C ATOM 615 CG ASP A 39 -9.875 6.578 -7.885 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.800 7.834 -7.816 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.622 5.891 -8.911 1.00 2.23 O ATOM 0 H ASP A 39 -8.414 4.475 -7.250 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.460 6.645 -5.624 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.646 4.848 -6.852 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.030 6.372 -6.075 1.00 1.39 H new ATOM 622 N GLN A 40 -9.736 3.953 -4.232 1.00 0.87 N ATOM 623 CA GLN A 40 -10.366 3.350 -3.097 1.00 0.84 C ATOM 624 C GLN A 40 -9.330 3.055 -2.067 1.00 0.67 C ATOM 625 O GLN A 40 -9.627 2.866 -0.887 1.00 0.80 O ATOM 626 CB GLN A 40 -10.892 2.020 -3.660 1.00 0.95 C ATOM 627 CG GLN A 40 -11.873 2.315 -4.796 1.00 1.32 C ATOM 628 CD GLN A 40 -12.630 1.059 -5.203 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.582 -0.071 -4.721 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.493 1.289 -6.228 1.00 2.02 N ATOM 0 H GLN A 40 -9.509 3.270 -4.955 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.136 3.973 -2.642 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.064 1.412 -4.025 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.386 1.448 -2.875 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.579 3.083 -4.481 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.332 2.712 -5.655 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.553 2.218 -6.646 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.081 0.533 -6.579 1.00 2.02 H new ATOM 639 N GLN A 41 -8.094 2.853 -2.556 1.00 0.56 N ATOM 640 CA GLN A 41 -7.080 2.384 -1.664 1.00 0.51 C ATOM 641 C GLN A 41 -6.554 3.320 -0.629 1.00 0.49 C ATOM 642 O GLN A 41 -6.194 4.459 -0.918 1.00 0.65 O ATOM 643 CB GLN A 41 -5.914 1.955 -2.572 1.00 0.67 C ATOM 644 CG GLN A 41 -6.333 0.784 -3.462 1.00 0.69 C ATOM 645 CD GLN A 41 -5.106 0.127 -4.078 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.984 0.035 -3.583 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.321 -0.206 -5.379 1.00 0.61 N ATOM 0 H GLN A 41 -7.804 3.005 -3.522 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.544 1.602 -1.063 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.599 2.795 -3.191 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.057 1.668 -1.963 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.890 0.053 -2.876 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.000 1.136 -4.249 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.256 -0.125 -5.778 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.547 -0.536 -5.955 1.00 0.61 H new ATOM 656 N ARG A 42 -6.320 2.803 0.591 1.00 0.47 N ATOM 657 CA ARG A 42 -5.667 3.590 1.591 1.00 0.55 C ATOM 658 C ARG A 42 -4.683 2.584 2.078 1.00 0.46 C ATOM 659 O ARG A 42 -5.013 1.417 2.290 1.00 0.52 O ATOM 660 CB ARG A 42 -6.590 4.057 2.730 1.00 0.73 C ATOM 661 CG ARG A 42 -7.350 5.344 2.401 1.00 1.04 C ATOM 662 CD ARG A 42 -8.006 5.969 3.633 1.00 1.28 C ATOM 663 NE ARG A 42 -8.893 7.092 3.223 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.674 7.898 4.000 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.992 7.490 5.265 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.213 9.060 3.531 1.00 2.78 N ATOM 0 H ARG A 42 -6.577 1.860 0.881 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.264 4.530 1.216 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.307 3.267 2.955 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.995 4.214 3.630 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.663 6.063 1.955 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.116 5.129 1.655 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.583 5.216 4.169 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.240 6.331 4.319 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.921 7.286 2.222 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.647 6.596 5.614 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.575 8.079 5.860 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.037 9.352 2.570 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.792 9.637 4.142 1.00 2.78 H new ATOM 680 N LEU A 43 -3.429 3.071 2.104 1.00 0.46 N ATOM 681 CA LEU A 43 -2.338 2.287 2.591 1.00 0.42 C ATOM 682 C LEU A 43 -1.892 2.912 3.869 1.00 0.43 C ATOM 683 O LEU A 43 -1.180 3.914 3.913 1.00 0.55 O ATOM 684 CB LEU A 43 -1.136 2.175 1.636 1.00 0.55 C ATOM 685 CG LEU A 43 -1.335 1.102 0.552 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.179 1.141 -0.463 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.513 -0.290 1.179 1.00 1.12 C ATOM 0 H LEU A 43 -3.172 4.006 1.788 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.699 1.265 2.710 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.966 3.140 1.159 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.240 1.942 2.212 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.254 1.321 0.008 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.336 0.375 -1.223 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.145 2.122 -0.938 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.763 0.954 0.052 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.652 -1.029 0.390 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.627 -0.543 1.761 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.387 -0.286 1.831 1.00 1.12 H new ATOM 699 N ILE A 44 -2.200 2.218 4.979 1.00 0.42 N ATOM 700 CA ILE A 44 -1.780 2.631 6.282 1.00 0.46 C ATOM 701 C ILE A 44 -0.546 1.879 6.647 1.00 0.42 C ATOM 702 O ILE A 44 -0.430 0.687 6.365 1.00 0.53 O ATOM 703 CB ILE A 44 -2.764 2.265 7.353 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.233 2.474 6.948 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.498 3.052 8.648 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.587 3.895 6.511 1.00 1.27 C ATOM 0 H ILE A 44 -2.748 1.358 4.972 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.653 3.712 6.232 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.613 1.198 7.515 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.470 1.790 6.133 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.869 2.200 7.790 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.228 2.764 9.405 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.494 2.830 9.009 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.584 4.120 8.449 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.643 3.942 6.245 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.388 4.587 7.329 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.983 4.171 5.647 1.00 1.27 H new ATOM 718 N PHE A 45 0.488 2.555 7.178 1.00 0.42 N ATOM 719 CA PHE A 45 1.743 2.073 7.665 1.00 0.46 C ATOM 720 C PHE A 45 1.732 2.564 9.072 1.00 0.68 C ATOM 721 O PHE A 45 1.996 3.727 9.372 1.00 1.50 O ATOM 722 CB PHE A 45 2.988 2.611 6.941 1.00 0.56 C ATOM 723 CG PHE A 45 4.277 1.915 7.221 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.339 0.543 7.155 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.350 2.629 7.701 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.482 -0.132 7.513 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.542 1.994 7.957 1.00 1.33 C ATOM 728 CZ PHE A 45 6.578 0.623 7.859 1.00 1.02 C ATOM 0 H PHE A 45 0.432 3.569 7.276 1.00 0.42 H new ATOM 0 HA PHE A 45 1.823 0.995 7.524 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.803 2.567 5.868 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.105 3.663 7.201 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.477 -0.013 6.817 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.256 3.690 7.877 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.518 -1.211 7.522 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.424 2.555 8.227 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.509 0.116 8.063 1.00 1.02 H new ATOM 738 N ALA A 46 1.401 1.632 9.983 1.00 0.81 N ATOM 739 CA ALA A 46 1.457 1.790 11.403 1.00 0.96 C ATOM 740 C ALA A 46 0.201 2.505 11.768 1.00 0.97 C ATOM 741 O ALA A 46 -0.864 1.896 11.867 1.00 1.21 O ATOM 742 CB ALA A 46 2.731 2.417 11.993 1.00 1.20 C ATOM 0 H ALA A 46 1.072 0.706 9.708 1.00 0.81 H new ATOM 0 HA ALA A 46 1.524 0.805 11.865 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.638 2.477 13.077 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.593 1.801 11.736 1.00 1.20 H new ATOM 0 HB3 ALA A 46 2.866 3.418 11.585 1.00 1.20 H new ATOM 748 N GLY A 47 0.304 3.826 11.998 1.00 0.99 N ATOM 749 CA GLY A 47 -0.814 4.646 12.342 1.00 1.10 C ATOM 750 C GLY A 47 -0.927 5.694 11.289 1.00 1.03 C ATOM 751 O GLY A 47 -1.920 6.418 11.247 1.00 1.30 O ATOM 0 H GLY A 47 1.186 4.336 11.943 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.726 4.052 12.394 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.672 5.099 13.323 1.00 1.10 H new ATOM 755 N LYS A 48 0.059 5.848 10.385 1.00 0.98 N ATOM 756 CA LYS A 48 0.069 6.921 9.440 1.00 1.05 C ATOM 757 C LYS A 48 -0.398 6.408 8.122 1.00 0.84 C ATOM 758 O LYS A 48 -0.156 5.258 7.758 1.00 0.81 O ATOM 759 CB LYS A 48 1.522 7.428 9.441 1.00 1.42 C ATOM 760 CG LYS A 48 1.735 8.744 8.690 1.00 1.61 C ATOM 761 CD LYS A 48 3.220 9.107 8.742 1.00 1.87 C ATOM 762 CE LYS A 48 3.678 9.656 10.094 1.00 2.22 C ATOM 763 NZ LYS A 48 3.032 10.943 10.441 1.00 2.55 N ATOM 0 H LYS A 48 0.859 5.220 10.310 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.603 7.745 9.681 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.848 7.556 10.473 1.00 1.42 H new ATOM 0 HB3 LYS A 48 2.160 6.664 8.998 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.407 8.645 7.655 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.137 9.536 9.140 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.809 8.222 8.502 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.430 9.848 7.970 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.459 8.924 10.871 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.760 9.790 10.079 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.520 11.368 11.255 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 3.087 11.590 9.628 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 2.034 10.776 10.683 1.00 2.55 H new ATOM 777 N GLN A 49 -1.054 7.337 7.404 1.00 0.84 N ATOM 778 CA GLN A 49 -1.581 7.133 6.090 1.00 0.80 C ATOM 779 C GLN A 49 -0.784 7.792 5.017 1.00 0.72 C ATOM 780 O GLN A 49 -0.426 8.951 5.220 1.00 0.83 O ATOM 781 CB GLN A 49 -2.972 7.789 6.056 1.00 1.03 C ATOM 782 CG GLN A 49 -3.622 7.815 4.670 1.00 1.67 C ATOM 783 CD GLN A 49 -5.041 8.363 4.672 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.830 8.013 5.550 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.379 9.263 3.709 1.00 2.48 N ATOM 0 H GLN A 49 -1.225 8.278 7.758 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.580 6.059 5.903 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.629 7.256 6.743 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -2.888 8.811 6.424 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.009 8.420 4.002 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.633 6.803 4.264 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.698 9.529 2.998 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.313 9.672 3.699 1.00 2.48 H new ATOM 794 N LEU A 50 -0.410 7.048 3.961 1.00 0.69 N ATOM 795 CA LEU A 50 0.576 7.549 3.055 1.00 0.66 C ATOM 796 C LEU A 50 -0.089 8.259 1.927 1.00 0.72 C ATOM 797 O LEU A 50 -1.201 7.853 1.591 1.00 0.90 O ATOM 798 CB LEU A 50 1.257 6.319 2.431 1.00 0.65 C ATOM 799 CG LEU A 50 1.872 5.309 3.415 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.696 4.195 2.747 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.670 6.081 4.478 1.00 0.74 C ATOM 0 H LEU A 50 -0.779 6.124 3.738 1.00 0.69 H new ATOM 0 HA LEU A 50 1.262 8.215 3.579 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.523 5.796 1.818 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.043 6.666 1.761 1.00 0.65 H new ATOM 0 HG LEU A 50 1.055 4.767 3.892 1.00 0.64 H new ATOM 0 HD11 LEU A 50 3.093 3.528 3.512 1.00 0.77 H new ATOM 0 HD12 LEU A 50 2.059 3.629 2.067 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.521 4.638 2.188 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.112 5.377 5.183 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.460 6.655 3.994 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.004 6.759 5.012 1.00 0.74 H new ATOM 813 N GLU A 51 0.605 9.307 1.449 1.00 0.70 N ATOM 814 CA GLU A 51 0.165 10.031 0.297 1.00 0.76 C ATOM 815 C GLU A 51 0.718 9.628 -1.026 1.00 0.77 C ATOM 816 O GLU A 51 1.792 9.034 -1.117 1.00 1.23 O ATOM 817 CB GLU A 51 0.428 11.523 0.567 1.00 0.88 C ATOM 818 CG GLU A 51 -0.217 12.074 1.840 1.00 1.35 C ATOM 819 CD GLU A 51 0.189 13.512 2.130 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.287 14.370 1.213 1.00 1.94 O ATOM 821 OE2 GLU A 51 0.301 13.840 3.342 1.00 1.89 O ATOM 0 H GLU A 51 1.472 9.653 1.861 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.892 9.791 0.182 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.505 11.682 0.626 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.067 12.100 -0.284 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.302 12.019 1.746 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.062 11.445 2.685 1.00 1.35 H new ATOM 828 N ASP A 52 -0.168 9.843 -2.014 1.00 0.66 N ATOM 829 CA ASP A 52 -0.210 9.463 -3.393 1.00 0.65 C ATOM 830 C ASP A 52 0.968 9.936 -4.170 1.00 0.60 C ATOM 831 O ASP A 52 1.776 9.103 -4.581 1.00 0.62 O ATOM 832 CB ASP A 52 -1.538 10.032 -3.922 1.00 0.81 C ATOM 833 CG ASP A 52 -2.732 9.411 -3.211 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.859 9.711 -1.994 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.513 8.727 -3.923 1.00 1.56 O ATOM 0 H ASP A 52 -1.005 10.383 -1.796 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.162 8.380 -3.504 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.553 11.113 -3.784 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.614 9.846 -4.993 1.00 0.81 H new ATOM 840 N GLY A 53 1.256 11.246 -4.274 1.00 0.68 N ATOM 841 CA GLY A 53 2.454 11.637 -4.950 1.00 0.73 C ATOM 842 C GLY A 53 3.690 11.711 -4.123 1.00 0.72 C ATOM 843 O GLY A 53 4.390 12.715 -4.250 1.00 0.97 O ATOM 0 H GLY A 53 0.686 12.008 -3.907 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.630 10.935 -5.765 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.287 12.615 -5.402 1.00 0.73 H new ATOM 847 N ARG A 54 4.008 10.714 -3.278 1.00 0.64 N ATOM 848 CA ARG A 54 5.313 10.644 -2.699 1.00 0.63 C ATOM 849 C ARG A 54 5.943 9.309 -2.900 1.00 0.59 C ATOM 850 O ARG A 54 5.359 8.457 -3.567 1.00 0.62 O ATOM 851 CB ARG A 54 5.424 10.939 -1.194 1.00 0.69 C ATOM 852 CG ARG A 54 4.619 12.199 -0.877 1.00 0.82 C ATOM 853 CD ARG A 54 4.895 12.666 0.554 1.00 1.18 C ATOM 854 NE ARG A 54 3.932 13.737 0.937 1.00 1.50 N ATOM 855 CZ ARG A 54 4.112 14.623 1.959 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.194 14.571 2.790 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.096 15.519 2.125 1.00 2.49 N ATOM 0 H ARG A 54 3.372 9.967 -2.999 1.00 0.64 H new ATOM 0 HA ARG A 54 5.823 11.444 -3.235 1.00 0.63 H new ATOM 0 HB2 ARG A 54 5.047 10.095 -0.616 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.468 11.078 -0.913 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.879 12.990 -1.580 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.555 11.999 -1.001 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.809 11.825 1.242 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.916 13.039 0.633 1.00 1.18 H new ATOM 0 HE ARG A 54 3.072 13.814 0.393 1.00 1.50 H new ATOM 0 HH11 ARG A 54 5.904 13.851 2.658 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.292 15.252 3.543 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.284 15.490 1.508 1.00 2.49 H new ATOM 0 HH22 ARG A 54 3.148 16.218 2.866 1.00 2.49 H new ATOM 871 N THR A 55 7.166 8.972 -2.453 1.00 0.63 N ATOM 872 CA THR A 55 7.823 7.709 -2.585 1.00 0.61 C ATOM 873 C THR A 55 7.896 6.834 -1.382 1.00 0.59 C ATOM 874 O THR A 55 7.570 7.271 -0.279 1.00 0.64 O ATOM 875 CB THR A 55 9.230 7.818 -3.093 1.00 0.68 C ATOM 876 OG1 THR A 55 10.170 8.413 -2.210 1.00 0.75 O ATOM 877 CG2 THR A 55 9.213 8.691 -4.359 1.00 0.76 C ATOM 0 H THR A 55 7.746 9.647 -1.954 1.00 0.63 H new ATOM 0 HA THR A 55 7.150 7.239 -3.302 1.00 0.61 H new ATOM 0 HB THR A 55 9.554 6.789 -3.248 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.769 9.201 -1.788 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.226 8.786 -4.749 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.576 8.227 -5.112 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.824 9.679 -4.114 1.00 0.76 H new ATOM 885 N LEU A 56 8.363 5.575 -1.466 1.00 0.58 N ATOM 886 CA LEU A 56 8.577 4.769 -0.304 1.00 0.59 C ATOM 887 C LEU A 56 9.674 5.325 0.537 1.00 0.64 C ATOM 888 O LEU A 56 9.701 5.122 1.750 1.00 0.70 O ATOM 889 CB LEU A 56 8.817 3.310 -0.726 1.00 0.60 C ATOM 890 CG LEU A 56 7.630 2.717 -1.503 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.112 1.445 -2.220 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.464 2.389 -0.553 1.00 1.03 C ATOM 0 H LEU A 56 8.594 5.113 -2.345 1.00 0.58 H new ATOM 0 HA LEU A 56 7.686 4.784 0.323 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.714 3.257 -1.343 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.005 2.705 0.161 1.00 0.60 H new ATOM 0 HG LEU A 56 7.266 3.443 -2.230 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.285 1.007 -2.779 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.920 1.698 -2.907 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.473 0.727 -1.484 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.636 1.971 -1.125 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.794 1.664 0.191 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.136 3.300 -0.052 1.00 1.03 H new ATOM 904 N SER A 57 10.691 6.020 -0.004 1.00 0.68 N ATOM 905 CA SER A 57 11.808 6.654 0.624 1.00 0.75 C ATOM 906 C SER A 57 11.543 7.892 1.409 1.00 0.76 C ATOM 907 O SER A 57 12.226 8.149 2.400 1.00 0.84 O ATOM 908 CB SER A 57 12.871 6.966 -0.442 1.00 0.84 C ATOM 909 OG SER A 57 14.132 7.282 0.132 1.00 1.19 O ATOM 0 H SER A 57 10.730 6.151 -1.015 1.00 0.68 H new ATOM 0 HA SER A 57 12.137 5.929 1.368 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.981 6.108 -1.105 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.533 7.802 -1.055 1.00 0.84 H new ATOM 0 HG SER A 57 14.777 7.472 -0.581 1.00 1.19 H new ATOM 915 N ASP A 58 10.506 8.655 1.022 1.00 0.75 N ATOM 916 CA ASP A 58 10.079 9.732 1.862 1.00 0.78 C ATOM 917 C ASP A 58 9.569 9.265 3.181 1.00 0.77 C ATOM 918 O ASP A 58 9.817 9.945 4.175 1.00 0.86 O ATOM 919 CB ASP A 58 8.827 10.277 1.154 1.00 0.83 C ATOM 920 CG ASP A 58 9.209 11.028 -0.113 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.786 12.146 -0.038 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.884 10.534 -1.225 1.00 1.86 O ATOM 0 H ASP A 58 9.978 8.535 0.158 1.00 0.75 H new ATOM 0 HA ASP A 58 10.909 10.421 2.018 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.156 9.454 0.907 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.283 10.941 1.826 1.00 0.83 H new ATOM 927 N TYR A 59 8.873 8.113 3.204 1.00 0.72 N ATOM 928 CA TYR A 59 8.208 7.525 4.324 1.00 0.73 C ATOM 929 C TYR A 59 8.972 6.524 5.120 1.00 0.76 C ATOM 930 O TYR A 59 8.411 5.837 5.974 1.00 0.89 O ATOM 931 CB TYR A 59 6.907 6.770 4.000 1.00 0.73 C ATOM 932 CG TYR A 59 5.852 7.720 3.549 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.374 8.629 4.463 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.345 7.703 2.270 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.383 9.533 4.160 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.307 8.555 1.976 1.00 0.70 C ATOM 937 CZ TYR A 59 3.852 9.474 2.893 1.00 0.74 C ATOM 938 OH TYR A 59 2.994 10.417 2.292 1.00 0.86 O ATOM 0 H TYR A 59 8.768 7.546 2.363 1.00 0.72 H new ATOM 0 HA TYR A 59 8.046 8.444 4.887 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.094 6.029 3.223 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.564 6.228 4.882 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.793 8.633 5.458 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.750 7.040 1.520 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.038 10.256 4.884 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.839 8.502 1.004 1.00 0.70 H new ATOM 0 HH TYR A 59 3.088 10.370 1.318 1.00 0.86 H new ATOM 948 N ASN A 60 10.294 6.454 4.887 1.00 0.74 N ATOM 949 CA ASN A 60 11.173 5.494 5.481 1.00 0.79 C ATOM 950 C ASN A 60 10.786 4.057 5.423 1.00 0.75 C ATOM 951 O ASN A 60 11.075 3.346 6.385 1.00 0.86 O ATOM 952 CB ASN A 60 11.576 5.882 6.914 1.00 0.95 C ATOM 953 CG ASN A 60 11.693 7.390 7.088 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.535 8.175 6.657 1.00 1.84 O ATOM 955 ND2 ASN A 60 10.764 7.906 7.937 1.00 1.83 N ATOM 0 H ASN A 60 10.773 7.096 4.255 1.00 0.74 H new ATOM 0 HA ASN A 60 12.031 5.552 4.812 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.838 5.493 7.616 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.529 5.414 7.161 1.00 0.95 H new ATOM 0 HD21 ASN A 60 10.792 8.895 8.183 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.040 7.303 8.328 1.00 1.83 H new ATOM 962 N ILE A 61 10.095 3.590 4.367 1.00 0.67 N ATOM 963 CA ILE A 61 9.639 2.244 4.213 1.00 0.65 C ATOM 964 C ILE A 61 10.671 1.419 3.523 1.00 0.66 C ATOM 965 O ILE A 61 11.090 1.688 2.398 1.00 0.75 O ATOM 966 CB ILE A 61 8.337 2.159 3.474 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.300 2.912 4.326 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.970 0.692 3.193 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.873 3.007 3.790 1.00 0.82 C ATOM 0 H ILE A 61 9.841 4.185 3.578 1.00 0.67 H new ATOM 0 HA ILE A 61 9.470 1.852 5.216 1.00 0.65 H new ATOM 0 HB ILE A 61 8.387 2.624 2.489 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.259 2.433 5.305 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.668 3.926 4.482 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.022 0.650 2.656 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.751 0.231 2.588 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.877 0.153 4.136 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.256 3.564 4.495 1.00 0.82 H new ATOM 0 HD12 ILE A 61 5.879 3.520 2.828 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.464 2.004 3.664 1.00 0.82 H new ATOM 981 N GLN A 62 11.236 0.485 4.309 1.00 0.67 N ATOM 982 CA GLN A 62 12.335 -0.324 3.886 1.00 0.70 C ATOM 983 C GLN A 62 11.832 -1.670 3.491 1.00 0.62 C ATOM 984 O GLN A 62 10.628 -1.882 3.350 1.00 0.64 O ATOM 985 CB GLN A 62 13.447 -0.287 4.949 1.00 0.85 C ATOM 986 CG GLN A 62 14.041 1.098 5.213 1.00 1.27 C ATOM 987 CD GLN A 62 15.221 1.212 6.169 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.440 0.313 6.980 1.00 2.08 O ATOM 989 NE2 GLN A 62 16.028 2.284 5.949 1.00 2.16 N ATOM 0 H GLN A 62 10.922 0.288 5.259 1.00 0.67 H new ATOM 0 HA GLN A 62 12.813 0.066 2.987 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.048 -0.679 5.884 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.249 -0.957 4.638 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.350 1.515 4.254 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.242 1.734 5.595 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.768 2.984 5.255 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.894 2.388 6.478 1.00 2.16 H new ATOM 998 N LYS A 63 12.722 -2.667 3.343 1.00 0.64 N ATOM 999 CA LYS A 63 12.323 -3.990 2.973 1.00 0.62 C ATOM 1000 C LYS A 63 11.552 -4.676 4.048 1.00 0.59 C ATOM 1001 O LYS A 63 11.839 -4.640 5.243 1.00 0.66 O ATOM 1002 CB LYS A 63 13.449 -4.867 2.398 1.00 0.74 C ATOM 1003 CG LYS A 63 14.519 -5.366 3.371 1.00 0.89 C ATOM 1004 CD LYS A 63 15.614 -6.055 2.553 1.00 1.11 C ATOM 1005 CE LYS A 63 16.521 -7.001 3.343 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.944 -8.344 3.574 1.00 2.12 N ATOM 0 H LYS A 63 13.726 -2.556 3.481 1.00 0.64 H new ATOM 0 HA LYS A 63 11.641 -3.844 2.135 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.991 -5.736 1.926 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.947 -4.302 1.610 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.934 -4.535 3.941 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.086 -6.061 4.091 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.143 -6.618 1.747 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.233 -5.289 2.087 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.465 -7.111 2.810 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.750 -6.546 4.307 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 16.710 -9.043 3.647 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.395 -8.339 4.457 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 15.321 -8.595 2.780 1.00 2.12 H new ATOM 1020 N GLU A 64 10.648 -5.566 3.602 1.00 0.57 N ATOM 1021 CA GLU A 64 9.881 -6.465 4.408 1.00 0.58 C ATOM 1022 C GLU A 64 8.878 -5.843 5.317 1.00 0.56 C ATOM 1023 O GLU A 64 8.490 -6.314 6.386 1.00 0.70 O ATOM 1024 CB GLU A 64 10.765 -7.536 5.068 1.00 0.72 C ATOM 1025 CG GLU A 64 11.928 -8.184 4.314 1.00 0.96 C ATOM 1026 CD GLU A 64 12.840 -9.029 5.192 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.460 -10.108 5.719 1.00 1.69 O ATOM 1028 OE2 GLU A 64 14.025 -8.633 5.362 1.00 1.71 O ATOM 0 H GLU A 64 10.439 -5.664 2.608 1.00 0.57 H new ATOM 0 HA GLU A 64 9.232 -6.983 3.702 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.181 -7.091 5.972 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.104 -8.342 5.385 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.527 -8.809 3.516 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.520 -7.402 3.839 1.00 0.96 H new ATOM 1035 N SER A 65 8.347 -4.685 4.887 1.00 0.51 N ATOM 1036 CA SER A 65 7.513 -3.787 5.624 1.00 0.51 C ATOM 1037 C SER A 65 6.097 -4.205 5.421 1.00 0.43 C ATOM 1038 O SER A 65 5.680 -4.477 4.296 1.00 0.50 O ATOM 1039 CB SER A 65 7.630 -2.320 5.179 1.00 0.65 C ATOM 1040 OG SER A 65 8.899 -1.747 5.459 1.00 1.04 O ATOM 0 H SER A 65 8.518 -4.349 3.939 1.00 0.51 H new ATOM 0 HA SER A 65 7.835 -3.838 6.664 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.439 -2.256 4.108 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.857 -1.734 5.676 1.00 0.65 H new ATOM 0 HG SER A 65 9.475 -1.826 4.670 1.00 1.04 H new ATOM 1046 N THR A 66 5.245 -4.258 6.461 1.00 0.45 N ATOM 1047 CA THR A 66 3.892 -4.707 6.358 1.00 0.45 C ATOM 1048 C THR A 66 2.987 -3.524 6.417 1.00 0.43 C ATOM 1049 O THR A 66 2.807 -2.872 7.444 1.00 0.58 O ATOM 1050 CB THR A 66 3.363 -5.741 7.308 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.182 -6.895 7.434 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.992 -6.224 6.808 1.00 0.78 C ATOM 0 H THR A 66 5.508 -3.978 7.406 1.00 0.45 H new ATOM 0 HA THR A 66 3.909 -5.241 5.408 1.00 0.45 H new ATOM 0 HB THR A 66 3.321 -5.252 8.281 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.773 -7.519 8.069 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.599 -6.976 7.492 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.303 -5.380 6.762 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.100 -6.659 5.814 1.00 0.78 H new ATOM 1060 N LEU A 67 2.396 -3.133 5.273 1.00 0.38 N ATOM 1061 CA LEU A 67 1.382 -2.127 5.224 1.00 0.38 C ATOM 1062 C LEU A 67 0.038 -2.772 5.218 1.00 0.37 C ATOM 1063 O LEU A 67 -0.155 -3.970 5.017 1.00 0.50 O ATOM 1064 CB LEU A 67 1.634 -1.365 3.912 1.00 0.46 C ATOM 1065 CG LEU A 67 2.921 -0.576 3.618 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.149 -1.500 3.547 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.757 0.224 2.315 1.00 1.31 C ATOM 0 H LEU A 67 2.629 -3.526 4.361 1.00 0.38 H new ATOM 0 HA LEU A 67 1.411 -1.457 6.083 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.533 -2.096 3.109 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.811 -0.659 3.805 1.00 0.46 H new ATOM 0 HG LEU A 67 3.091 0.119 4.440 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.039 -0.907 3.338 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.272 -2.015 4.500 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.007 -2.234 2.753 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.672 0.781 2.112 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.558 -0.461 1.490 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.924 0.920 2.418 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.974 -1.914 5.445 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.331 -2.291 5.686 1.00 0.37 C ATOM 1081 C HIS A 68 -3.236 -1.737 4.641 1.00 0.35 C ATOM 1082 O HIS A 68 -3.297 -0.531 4.405 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.784 -1.661 7.013 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.748 -1.695 8.097 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.146 -2.868 8.501 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.282 -0.709 8.910 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.309 -2.526 9.516 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.366 -1.237 9.797 1.00 1.51 N ATOM 0 H HIS A 68 -0.836 -0.903 5.461 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.380 -3.380 5.693 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -3.069 -0.625 6.831 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.676 -2.180 7.363 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -1.298 -3.801 8.117 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -1.583 0.327 8.868 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.329 -3.228 10.033 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.972 -2.612 3.932 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.819 -2.147 2.878 1.00 0.38 C ATOM 1098 C LEU A 69 -6.135 -1.817 3.496 1.00 0.41 C ATOM 1099 O LEU A 69 -6.753 -2.744 4.018 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.889 -3.162 1.725 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.774 -2.752 0.536 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.301 -1.557 -0.310 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.133 -3.892 -0.431 1.00 1.14 C ATOM 0 H LEU A 69 -3.982 -3.621 4.084 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.424 -1.248 2.405 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.878 -3.340 1.359 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.256 -4.109 2.120 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.659 -2.437 1.089 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.015 -1.375 -1.113 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.230 -0.671 0.320 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.323 -1.778 -0.737 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.759 -3.504 -1.235 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -5.220 -4.313 -0.852 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.675 -4.669 0.108 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.626 -0.572 3.379 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.879 -0.133 3.912 1.00 0.56 C ATOM 1117 C VAL A 70 -8.743 0.197 2.744 1.00 0.55 C ATOM 1118 O VAL A 70 -8.428 1.060 1.927 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.698 1.044 4.824 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.969 1.838 5.167 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.124 0.461 6.127 1.00 0.97 C ATOM 0 H VAL A 70 -6.124 0.167 2.887 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.342 -0.910 4.521 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.060 1.763 4.311 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.714 2.663 5.832 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.410 2.232 4.251 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.685 1.182 5.661 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.964 1.265 6.846 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.826 -0.263 6.542 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.175 -0.033 5.918 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.951 -0.370 2.578 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.787 -0.052 1.463 1.00 0.84 C ATOM 1133 C LEU A 71 -12.043 0.627 1.890 1.00 0.85 C ATOM 1134 O LEU A 71 -12.216 1.098 3.013 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.095 -1.410 0.810 1.00 1.26 C ATOM 1136 CG LEU A 71 -9.780 -2.081 0.380 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.035 -3.515 -0.112 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.105 -1.303 -0.764 1.00 2.78 C ATOM 0 H LEU A 71 -10.351 -1.053 3.221 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.298 0.641 0.778 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.630 -2.050 1.512 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.745 -1.271 -0.054 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.130 -2.091 1.255 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.091 -3.970 -0.411 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.482 -4.101 0.691 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.713 -3.492 -0.965 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.178 -1.802 -1.046 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.774 -1.267 -1.624 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.885 -0.288 -0.433 1.00 2.78 H new