USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot 180:sc=-0.000439 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.206 K(o=0.21,f=-3.6!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.293 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -179:sc= 1.24 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 170:sc= 1.07 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 138:sc= 1.18 (180deg=0.521) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 139:sc= 1 (180deg=-0.201!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0468 USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 1.05 (180deg=0.795) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.198 K(o=-0.2,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0218 K(o=-0.022,f=-1.7!) USER MOD Single : A 41 GLN : amide:sc= 0.472 K(o=0.47,f=-1.9!) 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 -53:sc= 0.876 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.176 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=-0.013) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 122:sc= 1.22 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.0758 F(o=-0.62,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.034 -4.560 -3.884 1.00 0.78 N ATOM 2 CA MET A 1 12.805 -5.242 -2.590 1.00 0.70 C ATOM 3 C MET A 1 11.358 -5.566 -2.448 1.00 0.62 C ATOM 4 O MET A 1 10.495 -5.162 -3.225 1.00 0.68 O ATOM 5 CB MET A 1 13.325 -4.334 -1.462 1.00 0.75 C ATOM 6 CG MET A 1 12.622 -2.981 -1.337 1.00 0.79 C ATOM 7 SD MET A 1 11.264 -2.854 -0.136 1.00 1.10 S ATOM 8 CE MET A 1 11.315 -1.050 0.063 1.00 0.84 C ATOM 0 H1 MET A 1 13.697 -3.770 -3.748 1.00 0.78 H new ATOM 0 H2 MET A 1 13.435 -5.235 -4.566 1.00 0.78 H new ATOM 0 H3 MET A 1 12.131 -4.195 -4.249 1.00 0.78 H new ATOM 0 HA MET A 1 13.347 -6.186 -2.538 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.226 -4.865 -0.515 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.389 -4.159 -1.620 1.00 0.75 H new ATOM 0 HG2 MET A 1 13.372 -2.234 -1.078 1.00 0.79 H new ATOM 0 HG3 MET A 1 12.231 -2.713 -2.318 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.548 -0.740 0.773 1.00 0.84 H new ATOM 0 HE2 MET A 1 12.295 -0.753 0.435 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.132 -0.572 -0.900 1.00 0.84 H new ATOM 20 N GLN A 2 11.054 -6.467 -1.497 1.00 0.59 N ATOM 21 CA GLN A 2 9.741 -7.009 -1.334 1.00 0.56 C ATOM 22 C GLN A 2 9.093 -6.390 -0.143 1.00 0.50 C ATOM 23 O GLN A 2 9.750 -6.101 0.856 1.00 0.60 O ATOM 24 CB GLN A 2 10.039 -8.509 -1.174 1.00 0.71 C ATOM 25 CG GLN A 2 8.818 -9.421 -1.039 1.00 1.15 C ATOM 26 CD GLN A 2 9.339 -10.847 -0.929 1.00 1.30 C ATOM 27 OE1 GLN A 2 10.068 -11.243 -0.020 1.00 1.87 O ATOM 28 NE2 GLN A 2 8.884 -11.734 -1.853 1.00 1.72 N ATOM 0 H GLN A 2 11.734 -6.826 -0.827 1.00 0.59 H new ATOM 0 HA GLN A 2 9.042 -6.822 -2.149 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.621 -8.838 -2.035 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.668 -8.643 -0.294 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.233 -9.155 -0.159 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.161 -9.316 -1.902 1.00 1.15 H new ATOM 0 HE21 GLN A 2 8.279 -11.416 -2.610 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.147 -12.717 -1.789 1.00 1.72 H new ATOM 37 N ILE A 3 7.778 -6.117 -0.211 1.00 0.44 N ATOM 38 CA ILE A 3 6.990 -5.629 0.878 1.00 0.42 C ATOM 39 C ILE A 3 5.752 -6.455 0.957 1.00 0.40 C ATOM 40 O ILE A 3 5.302 -7.002 -0.047 1.00 0.50 O ATOM 41 CB ILE A 3 6.634 -4.174 0.788 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.720 -3.699 -0.354 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.990 -3.453 0.709 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.125 -2.340 0.010 1.00 0.72 C ATOM 0 H ILE A 3 7.238 -6.243 -1.067 1.00 0.44 H new ATOM 0 HA ILE A 3 7.596 -5.716 1.780 1.00 0.42 H new ATOM 0 HB ILE A 3 6.014 -3.947 1.655 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.287 -3.624 -1.282 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.924 -4.424 -0.524 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.827 -2.377 0.640 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.573 -3.675 1.603 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.533 -3.795 -0.172 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.476 -1.999 -0.797 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.545 -2.431 0.928 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.929 -1.619 0.159 1.00 0.72 H new ATOM 56 N PHE A 4 5.155 -6.518 2.161 1.00 0.37 N ATOM 57 CA PHE A 4 3.936 -7.248 2.323 1.00 0.38 C ATOM 58 C PHE A 4 2.752 -6.365 2.526 1.00 0.39 C ATOM 59 O PHE A 4 2.757 -5.548 3.445 1.00 0.60 O ATOM 60 CB PHE A 4 4.246 -8.350 3.350 1.00 0.45 C ATOM 61 CG PHE A 4 5.410 -9.142 2.863 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.397 -10.013 1.800 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.472 -9.113 3.735 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.485 -10.800 1.500 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.531 -9.972 3.560 1.00 1.40 C ATOM 66 CZ PHE A 4 7.510 -10.729 2.412 1.00 0.85 C ATOM 0 H PHE A 4 5.508 -6.072 3.008 1.00 0.37 H new ATOM 0 HA PHE A 4 3.596 -7.753 1.419 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.469 -7.909 4.322 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.379 -8.996 3.484 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.512 -10.081 1.185 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.475 -8.415 4.559 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.530 -11.423 0.619 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.332 -10.048 4.281 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.386 -11.327 2.207 1.00 0.85 H new ATOM 76 N VAL A 5 1.691 -6.498 1.710 1.00 0.35 N ATOM 77 CA VAL A 5 0.482 -5.776 1.954 1.00 0.35 C ATOM 78 C VAL A 5 -0.554 -6.702 2.492 1.00 0.35 C ATOM 79 O VAL A 5 -0.883 -7.725 1.892 1.00 0.46 O ATOM 80 CB VAL A 5 -0.003 -5.003 0.763 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.022 -3.924 1.169 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.164 -4.345 0.007 1.00 0.56 C ATOM 0 H VAL A 5 1.670 -7.101 0.887 1.00 0.35 H new ATOM 0 HA VAL A 5 0.697 -5.015 2.705 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.492 -5.719 0.103 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.352 -3.383 0.282 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.880 -4.396 1.647 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.556 -3.227 1.866 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.777 -3.793 -0.850 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.689 -3.660 0.673 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.854 -5.115 -0.339 1.00 0.56 H new ATOM 92 N LYS A 6 -1.097 -6.398 3.684 1.00 0.36 N ATOM 93 CA LYS A 6 -2.153 -7.063 4.381 1.00 0.39 C ATOM 94 C LYS A 6 -3.453 -6.401 4.074 1.00 0.46 C ATOM 95 O LYS A 6 -3.664 -5.221 4.348 1.00 0.53 O ATOM 96 CB LYS A 6 -1.913 -6.968 5.897 1.00 0.54 C ATOM 97 CG LYS A 6 -0.505 -7.468 6.225 1.00 1.22 C ATOM 98 CD LYS A 6 -0.473 -8.998 6.178 1.00 1.37 C ATOM 99 CE LYS A 6 0.933 -9.600 6.174 1.00 1.93 C ATOM 100 NZ LYS A 6 0.956 -11.078 6.227 1.00 2.09 N ATOM 0 H LYS A 6 -0.756 -5.597 4.215 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.178 -8.106 4.067 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.031 -5.937 6.230 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.655 -7.562 6.431 1.00 0.54 H new ATOM 0 HG2 LYS A 6 0.211 -7.058 5.513 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.207 -7.119 7.214 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -1.019 -9.387 7.037 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.001 -9.333 5.285 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.455 -9.271 5.276 1.00 1.93 H new ATOM 0 HE3 LYS A 6 1.487 -9.208 7.027 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 1.942 -11.410 6.238 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.472 -11.402 7.089 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 0.471 -11.463 5.392 1.00 2.09 H new ATOM 114 N THR A 7 -4.426 -7.189 3.582 1.00 0.58 N ATOM 115 CA THR A 7 -5.743 -6.803 3.182 1.00 0.78 C ATOM 116 C THR A 7 -6.514 -6.640 4.447 1.00 0.94 C ATOM 117 O THR A 7 -5.935 -6.816 5.518 1.00 0.99 O ATOM 118 CB THR A 7 -6.561 -7.658 2.261 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.794 -8.990 2.698 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.746 -7.645 0.956 1.00 0.92 C ATOM 0 H THR A 7 -4.274 -8.189 3.453 1.00 0.58 H new ATOM 0 HA THR A 7 -5.572 -5.923 2.562 1.00 0.78 H new ATOM 0 HB THR A 7 -7.572 -7.260 2.179 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.336 -9.463 2.032 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.256 -8.246 0.203 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.649 -6.620 0.598 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.755 -8.060 1.142 1.00 0.92 H new ATOM 128 N LEU A 8 -7.835 -6.405 4.360 1.00 1.17 N ATOM 129 CA LEU A 8 -8.835 -6.408 5.383 1.00 1.39 C ATOM 130 C LEU A 8 -9.046 -7.669 6.146 1.00 1.44 C ATOM 131 O LEU A 8 -9.095 -7.723 7.375 1.00 1.60 O ATOM 132 CB LEU A 8 -10.222 -5.943 4.908 1.00 1.66 C ATOM 133 CG LEU A 8 -10.248 -4.550 4.256 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.698 -4.217 3.864 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.712 -3.353 5.061 1.00 2.43 C ATOM 0 H LEU A 8 -8.251 -6.185 3.455 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.378 -5.688 6.062 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.608 -6.670 4.194 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.901 -5.942 5.761 1.00 1.66 H new ATOM 0 HG LEU A 8 -9.553 -4.657 3.423 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.732 -3.231 3.400 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -12.065 -4.963 3.159 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -12.326 -4.221 4.755 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.799 -2.445 4.464 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.292 -3.242 5.977 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.665 -3.523 5.312 1.00 2.43 H new ATOM 147 N THR A 9 -9.163 -8.769 5.380 1.00 1.41 N ATOM 148 CA THR A 9 -9.385 -10.135 5.740 1.00 1.51 C ATOM 149 C THR A 9 -8.118 -10.769 6.200 1.00 1.37 C ATOM 150 O THR A 9 -8.214 -11.819 6.835 1.00 1.62 O ATOM 151 CB THR A 9 -9.958 -11.045 4.693 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.301 -10.932 3.439 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.417 -10.602 4.495 1.00 2.08 C ATOM 0 H THR A 9 -9.091 -8.681 4.366 1.00 1.41 H new ATOM 0 HA THR A 9 -10.143 -10.042 6.518 1.00 1.51 H new ATOM 0 HB THR A 9 -9.847 -12.077 5.026 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.713 -11.547 2.797 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.889 -11.231 3.740 1.00 2.08 H new ATOM 0 HG22 THR A 9 -11.957 -10.698 5.437 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.440 -9.563 4.167 1.00 2.08 H new ATOM 161 N GLY A 10 -6.967 -10.134 5.919 1.00 1.18 N ATOM 162 CA GLY A 10 -5.652 -10.518 6.329 1.00 1.22 C ATOM 163 C GLY A 10 -4.985 -11.479 5.406 1.00 0.99 C ATOM 164 O GLY A 10 -4.341 -12.451 5.798 1.00 1.31 O ATOM 0 H GLY A 10 -6.957 -9.282 5.359 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.034 -9.624 6.415 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -5.708 -10.963 7.322 1.00 1.22 H new ATOM 168 N LYS A 11 -5.107 -11.181 4.100 1.00 0.73 N ATOM 169 CA LYS A 11 -4.465 -11.894 3.040 1.00 0.60 C ATOM 170 C LYS A 11 -3.222 -11.122 2.764 1.00 0.51 C ATOM 171 O LYS A 11 -3.202 -9.948 3.131 1.00 0.63 O ATOM 172 CB LYS A 11 -5.387 -11.920 1.809 1.00 0.75 C ATOM 173 CG LYS A 11 -5.168 -13.078 0.832 1.00 0.87 C ATOM 174 CD LYS A 11 -6.156 -13.085 -0.336 1.00 1.04 C ATOM 175 CE LYS A 11 -5.827 -12.060 -1.422 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.601 -12.181 -2.678 1.00 1.40 N ATOM 0 H LYS A 11 -5.681 -10.406 3.768 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.244 -12.931 3.293 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.420 -11.952 2.154 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.261 -10.983 1.266 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.153 -13.024 0.439 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -5.251 -14.020 1.373 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.173 -14.080 -0.781 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -7.158 -12.889 0.045 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.987 -11.062 -1.014 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.767 -12.140 -1.662 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.866 -11.234 -3.015 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.021 -12.655 -3.399 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.461 -12.740 -2.504 1.00 1.40 H new ATOM 190 N THR A 12 -2.174 -11.812 2.278 1.00 0.49 N ATOM 191 CA THR A 12 -0.925 -11.190 1.967 1.00 0.48 C ATOM 192 C THR A 12 -0.768 -10.949 0.505 1.00 0.52 C ATOM 193 O THR A 12 -0.780 -11.920 -0.250 1.00 0.72 O ATOM 194 CB THR A 12 0.233 -11.964 2.522 1.00 0.64 C ATOM 195 OG1 THR A 12 0.072 -12.263 3.902 1.00 0.77 O ATOM 196 CG2 THR A 12 1.405 -10.978 2.382 1.00 0.78 C ATOM 0 H THR A 12 -2.194 -12.816 2.099 1.00 0.49 H new ATOM 0 HA THR A 12 -0.930 -10.214 2.453 1.00 0.48 H new ATOM 0 HB THR A 12 0.357 -12.917 2.009 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.763 -12.900 4.182 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.317 -11.440 2.761 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.539 -10.719 1.332 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.191 -10.075 2.954 1.00 0.78 H new ATOM 204 N ILE A 13 -0.756 -9.684 0.047 1.00 0.48 N ATOM 205 CA ILE A 13 -0.450 -9.323 -1.303 1.00 0.55 C ATOM 206 C ILE A 13 1.004 -9.010 -1.245 1.00 0.51 C ATOM 207 O ILE A 13 1.462 -8.130 -0.516 1.00 0.56 O ATOM 208 CB ILE A 13 -1.209 -8.102 -1.732 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.700 -8.114 -1.357 1.00 1.15 C ATOM 210 CG2 ILE A 13 -1.059 -7.972 -3.257 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.466 -9.416 -1.582 1.00 1.55 C ATOM 0 H ILE A 13 -0.968 -8.882 0.640 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.712 -10.108 -2.012 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.786 -7.251 -1.199 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.785 -7.850 -0.303 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -3.197 -7.327 -1.924 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.601 -7.091 -3.602 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -0.004 -7.872 -3.512 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.466 -8.861 -3.740 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.504 -9.285 -1.276 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.430 -9.681 -2.639 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.012 -10.212 -0.992 1.00 1.55 H new ATOM 223 N THR A 14 1.864 -9.644 -2.064 1.00 0.55 N ATOM 224 CA THR A 14 3.271 -9.391 -2.029 1.00 0.54 C ATOM 225 C THR A 14 3.789 -8.595 -3.178 1.00 0.55 C ATOM 226 O THR A 14 3.612 -8.945 -4.344 1.00 0.72 O ATOM 227 CB THR A 14 4.114 -10.628 -1.936 1.00 0.67 C ATOM 228 OG1 THR A 14 3.607 -11.408 -0.863 1.00 1.08 O ATOM 229 CG2 THR A 14 5.586 -10.260 -1.688 1.00 1.03 C ATOM 0 H THR A 14 1.581 -10.338 -2.756 1.00 0.55 H new ATOM 0 HA THR A 14 3.364 -8.807 -1.113 1.00 0.54 H new ATOM 0 HB THR A 14 4.072 -11.190 -2.869 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.137 -12.228 -0.776 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.183 -11.170 -1.623 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.951 -9.645 -2.510 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.670 -9.704 -0.754 1.00 1.03 H new ATOM 237 N LEU A 15 4.305 -7.377 -2.937 1.00 0.50 N ATOM 238 CA LEU A 15 4.715 -6.594 -4.061 1.00 0.55 C ATOM 239 C LEU A 15 6.194 -6.420 -4.076 1.00 0.52 C ATOM 240 O LEU A 15 6.820 -6.077 -3.073 1.00 0.58 O ATOM 241 CB LEU A 15 4.188 -5.162 -3.859 1.00 0.69 C ATOM 242 CG LEU A 15 2.667 -5.021 -3.684 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.209 -3.553 -3.729 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.996 -5.791 -4.834 1.00 1.55 C ATOM 0 H LEU A 15 4.434 -6.952 -2.019 1.00 0.50 H new ATOM 0 HA LEU A 15 4.354 -7.090 -4.962 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.675 -4.737 -2.981 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.492 -4.560 -4.715 1.00 0.69 H new ATOM 0 HG LEU A 15 2.387 -5.418 -2.708 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.128 -3.505 -3.601 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.694 -2.996 -2.928 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.480 -3.117 -4.690 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.913 -5.712 -4.741 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.310 -5.367 -5.788 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.289 -6.840 -4.789 1.00 1.55 H new ATOM 256 N GLU A 16 6.811 -6.586 -5.258 1.00 0.59 N ATOM 257 CA GLU A 16 8.121 -6.102 -5.573 1.00 0.63 C ATOM 258 C GLU A 16 8.004 -4.634 -5.800 1.00 0.65 C ATOM 259 O GLU A 16 7.348 -4.153 -6.724 1.00 0.81 O ATOM 260 CB GLU A 16 8.657 -6.968 -6.725 1.00 0.76 C ATOM 261 CG GLU A 16 8.670 -8.490 -6.572 1.00 1.41 C ATOM 262 CD GLU A 16 9.668 -8.900 -5.497 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.851 -8.475 -5.438 1.00 1.95 O ATOM 264 OE2 GLU A 16 9.328 -9.808 -4.692 1.00 1.92 O ATOM 0 H GLU A 16 6.375 -7.083 -6.035 1.00 0.59 H new ATOM 0 HA GLU A 16 8.867 -6.199 -4.784 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.070 -6.733 -7.613 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.680 -6.650 -6.926 1.00 0.76 H new ATOM 0 HG2 GLU A 16 7.674 -8.845 -6.309 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.934 -8.956 -7.521 1.00 1.41 H new ATOM 271 N VAL A 17 8.666 -3.835 -4.946 1.00 0.61 N ATOM 272 CA VAL A 17 8.774 -2.414 -5.061 1.00 0.63 C ATOM 273 C VAL A 17 10.206 -2.010 -4.986 1.00 0.65 C ATOM 274 O VAL A 17 11.093 -2.812 -4.699 1.00 0.76 O ATOM 275 CB VAL A 17 7.960 -1.806 -3.957 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.478 -2.175 -4.137 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.404 -2.396 -2.608 1.00 0.92 C ATOM 0 H VAL A 17 9.154 -4.202 -4.129 1.00 0.61 H new ATOM 0 HA VAL A 17 8.394 -2.063 -6.020 1.00 0.63 H new ATOM 0 HB VAL A 17 8.099 -0.725 -3.983 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.892 -1.731 -3.332 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.123 -1.797 -5.096 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.367 -3.259 -4.111 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.813 -1.955 -1.806 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.255 -3.476 -2.617 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.459 -2.176 -2.444 1.00 0.92 H new ATOM 287 N GLU A 18 10.432 -0.697 -5.174 1.00 0.68 N ATOM 288 CA GLU A 18 11.643 0.015 -4.910 1.00 0.74 C ATOM 289 C GLU A 18 11.395 1.058 -3.875 1.00 0.71 C ATOM 290 O GLU A 18 10.282 1.464 -3.545 1.00 0.74 O ATOM 291 CB GLU A 18 12.111 0.663 -6.225 1.00 0.88 C ATOM 292 CG GLU A 18 12.744 -0.292 -7.238 1.00 1.16 C ATOM 293 CD GLU A 18 14.094 -0.899 -6.880 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.396 -1.089 -5.671 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.965 -0.994 -7.786 1.00 2.35 O ATOM 0 H GLU A 18 9.704 -0.084 -5.542 1.00 0.68 H new ATOM 0 HA GLU A 18 12.412 -0.661 -4.536 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.256 1.150 -6.695 1.00 0.88 H new ATOM 0 HB3 GLU A 18 12.833 1.445 -5.988 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.044 -1.108 -7.414 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.855 0.243 -8.181 1.00 1.16 H new ATOM 302 N PRO A 19 12.354 1.534 -3.138 1.00 0.74 N ATOM 303 CA PRO A 19 12.132 2.471 -2.076 1.00 0.74 C ATOM 304 C PRO A 19 11.778 3.822 -2.596 1.00 0.70 C ATOM 305 O PRO A 19 11.130 4.636 -1.941 1.00 0.74 O ATOM 306 CB PRO A 19 13.487 2.507 -1.373 1.00 0.86 C ATOM 307 CG PRO A 19 14.576 2.107 -2.383 1.00 0.95 C ATOM 308 CD PRO A 19 13.743 1.106 -3.199 1.00 0.82 C ATOM 0 HA PRO A 19 11.303 2.186 -1.428 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.683 3.505 -0.981 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.490 1.824 -0.523 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.936 2.947 -2.977 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.448 1.653 -1.913 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.088 1.074 -4.232 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.851 0.099 -2.795 1.00 0.82 H new ATOM 316 N SER A 20 12.136 4.041 -3.875 1.00 0.70 N ATOM 317 CA SER A 20 11.900 5.160 -4.732 1.00 0.74 C ATOM 318 C SER A 20 10.618 5.137 -5.492 1.00 0.71 C ATOM 319 O SER A 20 10.410 5.901 -6.433 1.00 0.80 O ATOM 320 CB SER A 20 13.049 5.321 -5.742 1.00 0.89 C ATOM 321 OG SER A 20 13.383 4.074 -6.333 1.00 1.45 O ATOM 0 H SER A 20 12.667 3.326 -4.372 1.00 0.70 H new ATOM 0 HA SER A 20 11.837 6.003 -4.044 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.760 6.030 -6.518 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.923 5.736 -5.241 1.00 0.89 H new ATOM 0 HG SER A 20 14.114 4.201 -6.973 1.00 1.45 H new ATOM 327 N ASP A 21 9.749 4.131 -5.277 1.00 0.70 N ATOM 328 CA ASP A 21 8.462 4.001 -5.887 1.00 0.73 C ATOM 329 C ASP A 21 7.530 4.831 -5.071 1.00 0.64 C ATOM 330 O ASP A 21 7.730 5.023 -3.873 1.00 0.66 O ATOM 331 CB ASP A 21 8.061 2.517 -5.888 1.00 0.87 C ATOM 332 CG ASP A 21 8.748 1.765 -7.020 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.478 2.391 -7.834 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.437 0.562 -7.225 1.00 1.50 O ATOM 0 H ASP A 21 9.959 3.363 -4.639 1.00 0.70 H new ATOM 0 HA ASP A 21 8.447 4.339 -6.923 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.327 2.065 -4.933 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.980 2.429 -5.992 1.00 0.87 H new ATOM 339 N THR A 22 6.488 5.395 -5.708 1.00 0.63 N ATOM 340 CA THR A 22 5.564 6.246 -5.026 1.00 0.58 C ATOM 341 C THR A 22 4.449 5.408 -4.502 1.00 0.53 C ATOM 342 O THR A 22 4.234 4.326 -5.047 1.00 0.58 O ATOM 343 CB THR A 22 5.001 7.406 -5.792 1.00 0.63 C ATOM 344 OG1 THR A 22 4.390 6.993 -7.004 1.00 0.70 O ATOM 345 CG2 THR A 22 6.197 8.317 -6.118 1.00 0.75 C ATOM 0 H THR A 22 6.285 5.261 -6.699 1.00 0.63 H new ATOM 0 HA THR A 22 6.153 6.720 -4.241 1.00 0.58 H new ATOM 0 HB THR A 22 4.234 7.908 -5.202 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.034 7.776 -7.474 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.851 9.185 -6.679 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.666 8.647 -5.191 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.923 7.765 -6.715 1.00 0.75 H new ATOM 353 N ILE A 23 3.602 5.977 -3.625 1.00 0.51 N ATOM 354 CA ILE A 23 2.430 5.306 -3.160 1.00 0.48 C ATOM 355 C ILE A 23 1.403 5.056 -4.211 1.00 0.48 C ATOM 356 O ILE A 23 0.663 4.074 -4.177 1.00 0.51 O ATOM 357 CB ILE A 23 1.929 5.868 -1.863 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.987 5.638 -0.771 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.535 5.393 -1.420 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.359 4.211 -0.370 1.00 0.73 C ATOM 0 H ILE A 23 3.732 6.911 -3.236 1.00 0.51 H new ATOM 0 HA ILE A 23 2.734 4.289 -2.911 1.00 0.48 H new ATOM 0 HB ILE A 23 1.781 6.934 -2.034 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.902 6.135 -1.093 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.645 6.151 0.128 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.275 5.862 -0.471 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.201 5.670 -2.175 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.541 4.310 -1.299 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.118 4.239 0.411 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.474 3.695 0.002 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.750 3.680 -1.237 1.00 0.73 H new ATOM 372 N GLU A 24 1.405 5.869 -5.282 1.00 0.50 N ATOM 373 CA GLU A 24 0.750 5.619 -6.529 1.00 0.53 C ATOM 374 C GLU A 24 1.316 4.522 -7.363 1.00 0.50 C ATOM 375 O GLU A 24 0.463 3.828 -7.915 1.00 0.55 O ATOM 376 CB GLU A 24 0.897 6.974 -7.243 1.00 0.64 C ATOM 377 CG GLU A 24 -0.093 7.202 -8.387 1.00 0.95 C ATOM 378 CD GLU A 24 0.222 8.462 -9.180 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.370 8.750 -9.616 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.694 9.315 -9.313 1.00 1.56 O ATOM 0 H GLU A 24 1.898 6.762 -5.276 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.269 5.271 -6.363 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.775 7.771 -6.510 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.911 7.055 -7.636 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.077 6.341 -9.055 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.103 7.273 -7.982 1.00 0.95 H new ATOM 387 N ASN A 25 2.627 4.223 -7.325 1.00 0.51 N ATOM 388 CA ASN A 25 3.070 3.037 -7.990 1.00 0.52 C ATOM 389 C ASN A 25 2.707 1.859 -7.153 1.00 0.47 C ATOM 390 O ASN A 25 2.489 0.792 -7.725 1.00 0.53 O ATOM 391 CB ASN A 25 4.603 2.961 -8.081 1.00 0.64 C ATOM 392 CG ASN A 25 5.073 4.019 -9.070 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.993 4.776 -8.763 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.652 4.030 -10.364 1.00 1.57 N ATOM 0 H ASN A 25 3.350 4.771 -6.859 1.00 0.51 H new ATOM 0 HA ASN A 25 2.616 3.048 -8.981 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.051 3.130 -7.102 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.916 1.969 -8.408 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.097 4.651 -11.040 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.892 3.417 -10.658 1.00 1.57 H new ATOM 401 N VAL A 26 2.548 1.956 -5.821 1.00 0.45 N ATOM 402 CA VAL A 26 2.014 0.873 -5.056 1.00 0.44 C ATOM 403 C VAL A 26 0.615 0.497 -5.407 1.00 0.40 C ATOM 404 O VAL A 26 0.247 -0.667 -5.560 1.00 0.44 O ATOM 405 CB VAL A 26 2.283 1.131 -3.604 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.695 0.009 -2.731 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.782 1.340 -3.330 1.00 0.62 C ATOM 0 H VAL A 26 2.789 2.783 -5.275 1.00 0.45 H new ATOM 0 HA VAL A 26 2.537 -0.045 -5.324 1.00 0.44 H new ATOM 0 HB VAL A 26 1.782 2.060 -3.333 1.00 0.50 H new ATOM 0 HG11 VAL A 26 1.903 0.218 -1.682 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.617 -0.044 -2.884 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.148 -0.943 -3.008 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.935 1.524 -2.267 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.334 0.448 -3.627 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.141 2.196 -3.902 1.00 0.62 H new ATOM 417 N LYS A 27 -0.280 1.499 -5.456 1.00 0.40 N ATOM 418 CA LYS A 27 -1.646 1.233 -5.790 1.00 0.41 C ATOM 419 C LYS A 27 -1.959 0.744 -7.162 1.00 0.38 C ATOM 420 O LYS A 27 -2.913 -0.003 -7.372 1.00 0.42 O ATOM 421 CB LYS A 27 -2.453 2.495 -5.442 1.00 0.51 C ATOM 422 CG LYS A 27 -2.450 2.947 -3.981 1.00 0.76 C ATOM 423 CD LYS A 27 -3.110 4.324 -3.884 1.00 0.82 C ATOM 424 CE LYS A 27 -3.331 4.525 -2.383 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.805 5.902 -2.118 1.00 1.11 N ATOM 0 H LYS A 27 -0.065 2.478 -5.268 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.928 0.362 -5.198 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.074 3.316 -6.050 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.488 2.327 -5.741 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.988 2.228 -3.363 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.429 2.992 -3.603 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.471 5.103 -4.301 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.051 4.355 -4.433 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -4.061 3.804 -2.015 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.402 4.342 -1.843 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.758 6.095 -1.097 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.203 6.580 -2.627 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.788 6.000 -2.444 1.00 1.11 H new ATOM 439 N ALA A 28 -1.227 1.195 -8.196 1.00 0.39 N ATOM 440 CA ALA A 28 -1.196 0.708 -9.540 1.00 0.39 C ATOM 441 C ALA A 28 -0.839 -0.737 -9.595 1.00 0.36 C ATOM 442 O ALA A 28 -1.545 -1.402 -10.352 1.00 0.42 O ATOM 443 CB ALA A 28 -0.280 1.545 -10.449 1.00 0.51 C ATOM 0 H ALA A 28 -0.591 1.983 -8.075 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.209 0.814 -9.929 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.293 1.132 -11.458 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.635 2.575 -10.474 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.738 1.521 -10.060 1.00 0.51 H new ATOM 449 N LYS A 29 0.093 -1.246 -8.770 1.00 0.39 N ATOM 450 CA LYS A 29 0.382 -2.645 -8.705 1.00 0.43 C ATOM 451 C LYS A 29 -0.734 -3.470 -8.164 1.00 0.44 C ATOM 452 O LYS A 29 -1.091 -4.515 -8.705 1.00 0.54 O ATOM 453 CB LYS A 29 1.694 -2.844 -7.927 1.00 0.54 C ATOM 454 CG LYS A 29 2.934 -2.320 -8.654 1.00 0.65 C ATOM 455 CD LYS A 29 4.210 -2.350 -7.811 1.00 1.08 C ATOM 456 CE LYS A 29 5.434 -1.578 -8.306 1.00 1.24 C ATOM 457 NZ LYS A 29 5.894 -2.078 -9.621 1.00 1.44 N ATOM 0 H LYS A 29 0.655 -0.677 -8.137 1.00 0.39 H new ATOM 0 HA LYS A 29 0.504 -3.010 -9.725 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.612 -2.343 -6.962 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.826 -3.907 -7.724 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.092 -2.913 -9.555 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.748 -1.295 -8.976 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.960 -1.973 -6.819 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.503 -3.393 -7.691 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.191 -0.518 -8.383 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.241 -1.668 -7.579 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.725 -1.533 -9.928 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.149 -3.083 -9.540 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.131 -1.969 -10.320 1.00 1.44 H new ATOM 471 N ILE A 30 -1.485 -2.934 -7.186 1.00 0.41 N ATOM 472 CA ILE A 30 -2.659 -3.602 -6.718 1.00 0.44 C ATOM 473 C ILE A 30 -3.821 -3.552 -7.651 1.00 0.45 C ATOM 474 O ILE A 30 -4.626 -4.481 -7.631 1.00 0.56 O ATOM 475 CB ILE A 30 -2.945 -3.148 -5.318 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.920 -3.740 -4.336 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.382 -3.452 -4.863 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.772 -3.057 -2.977 1.00 1.32 C ATOM 0 H ILE A 30 -1.283 -2.048 -6.723 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.461 -4.673 -6.692 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.850 -2.062 -5.319 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -2.184 -4.783 -4.162 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.945 -3.735 -4.823 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.523 -3.098 -3.842 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.087 -2.946 -5.523 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.556 -4.527 -4.902 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.017 -3.578 -2.388 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.468 -2.020 -3.122 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.726 -3.085 -2.450 1.00 1.32 H new ATOM 490 N GLN A 31 -3.937 -2.571 -8.563 1.00 0.41 N ATOM 491 CA GLN A 31 -4.976 -2.668 -9.541 1.00 0.48 C ATOM 492 C GLN A 31 -4.647 -3.663 -10.600 1.00 0.52 C ATOM 493 O GLN A 31 -5.513 -4.380 -11.097 1.00 0.66 O ATOM 494 CB GLN A 31 -5.111 -1.295 -10.222 1.00 0.52 C ATOM 495 CG GLN A 31 -6.248 -1.124 -11.230 1.00 0.70 C ATOM 496 CD GLN A 31 -6.244 0.304 -11.759 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.208 0.967 -11.775 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.399 0.786 -12.288 1.00 1.43 N ATOM 0 H GLN A 31 -3.341 -1.745 -8.626 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.893 -2.980 -9.040 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.234 -0.542 -9.443 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.172 -1.077 -10.731 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.128 -1.829 -12.053 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.205 -1.346 -10.757 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -8.247 0.219 -12.264 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -7.418 1.715 -12.709 1.00 1.43 H new ATOM 507 N ASP A 32 -3.336 -3.816 -10.861 1.00 0.50 N ATOM 508 CA ASP A 32 -2.920 -4.813 -11.798 1.00 0.60 C ATOM 509 C ASP A 32 -3.062 -6.201 -11.273 1.00 0.65 C ATOM 510 O ASP A 32 -3.572 -7.106 -11.930 1.00 0.81 O ATOM 511 CB ASP A 32 -1.482 -4.431 -12.187 1.00 0.67 C ATOM 512 CG ASP A 32 -0.824 -5.386 -13.174 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.091 -5.296 -14.401 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.135 -6.330 -12.705 1.00 1.51 O ATOM 0 H ASP A 32 -2.585 -3.269 -10.439 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.561 -4.830 -12.679 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.489 -3.430 -12.618 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.874 -4.385 -11.284 1.00 0.67 H new ATOM 519 N LYS A 33 -2.607 -6.420 -10.026 1.00 0.62 N ATOM 520 CA LYS A 33 -2.619 -7.670 -9.330 1.00 0.73 C ATOM 521 C LYS A 33 -4.005 -8.142 -9.058 1.00 0.69 C ATOM 522 O LYS A 33 -4.482 -9.108 -9.653 1.00 0.83 O ATOM 523 CB LYS A 33 -1.711 -7.425 -8.113 1.00 0.85 C ATOM 524 CG LYS A 33 -1.378 -8.640 -7.246 1.00 1.31 C ATOM 525 CD LYS A 33 -0.439 -9.641 -7.923 1.00 1.71 C ATOM 526 CE LYS A 33 0.882 -9.143 -8.510 1.00 2.26 C ATOM 527 NZ LYS A 33 1.709 -10.286 -8.960 1.00 2.62 N ATOM 0 H LYS A 33 -2.202 -5.670 -9.465 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.229 -8.511 -9.903 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.775 -6.995 -8.469 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.186 -6.676 -7.480 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.921 -8.298 -6.317 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.304 -9.148 -6.978 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.203 -10.415 -7.193 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.996 -10.121 -8.728 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.686 -8.475 -9.349 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.425 -8.565 -7.762 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.603 -9.933 -9.356 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.911 -10.908 -8.151 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.195 -10.821 -9.689 1.00 2.62 H new ATOM 541 N GLU A 34 -4.671 -7.521 -8.067 1.00 0.63 N ATOM 542 CA GLU A 34 -5.913 -7.909 -7.474 1.00 0.67 C ATOM 543 C GLU A 34 -7.126 -7.396 -8.171 1.00 0.69 C ATOM 544 O GLU A 34 -8.132 -8.073 -8.373 1.00 0.95 O ATOM 545 CB GLU A 34 -5.951 -7.568 -5.974 1.00 0.73 C ATOM 546 CG GLU A 34 -5.041 -8.370 -5.044 1.00 0.83 C ATOM 547 CD GLU A 34 -5.583 -9.701 -4.543 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.627 -9.613 -3.843 1.00 1.48 O ATOM 549 OE2 GLU A 34 -5.016 -10.810 -4.734 1.00 1.37 O ATOM 0 H GLU A 34 -4.304 -6.669 -7.644 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.952 -8.992 -7.593 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.700 -6.513 -5.863 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.977 -7.690 -5.627 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.102 -8.559 -5.565 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.806 -7.750 -4.179 1.00 0.83 H new ATOM 556 N GLY A 35 -7.041 -6.113 -8.570 1.00 0.63 N ATOM 557 CA GLY A 35 -8.111 -5.574 -9.350 1.00 0.68 C ATOM 558 C GLY A 35 -8.847 -4.503 -8.621 1.00 0.76 C ATOM 559 O GLY A 35 -10.073 -4.444 -8.713 1.00 1.12 O ATOM 0 H GLY A 35 -6.271 -5.476 -8.365 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.714 -5.171 -10.282 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.803 -6.372 -9.617 1.00 0.68 H new ATOM 563 N ILE A 36 -8.200 -3.716 -7.746 1.00 0.70 N ATOM 564 CA ILE A 36 -8.866 -2.734 -6.947 1.00 0.76 C ATOM 565 C ILE A 36 -8.701 -1.344 -7.457 1.00 0.71 C ATOM 566 O ILE A 36 -7.533 -0.990 -7.610 1.00 0.73 O ATOM 567 CB ILE A 36 -8.339 -2.765 -5.543 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.294 -4.193 -4.972 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.134 -1.837 -4.610 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.731 -4.165 -3.552 1.00 1.16 C ATOM 0 H ILE A 36 -7.193 -3.762 -7.589 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.924 -2.992 -6.987 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.315 -2.394 -5.594 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.295 -4.624 -4.968 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.676 -4.829 -5.606 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.719 -1.890 -3.604 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.070 -0.812 -4.975 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.178 -2.150 -4.589 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.701 -5.179 -3.152 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.723 -3.752 -3.569 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.367 -3.545 -2.921 1.00 1.16 H new ATOM 582 N PRO A 37 -9.697 -0.558 -7.737 1.00 0.75 N ATOM 583 CA PRO A 37 -9.452 0.741 -8.290 1.00 0.79 C ATOM 584 C PRO A 37 -8.643 1.638 -7.418 1.00 0.75 C ATOM 585 O PRO A 37 -8.885 1.522 -6.218 1.00 0.75 O ATOM 586 CB PRO A 37 -10.863 1.310 -8.433 1.00 0.95 C ATOM 587 CG PRO A 37 -11.659 0.092 -8.930 1.00 1.02 C ATOM 588 CD PRO A 37 -11.112 -0.874 -7.866 1.00 0.85 C ATOM 0 HA PRO A 37 -8.873 0.670 -9.211 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -11.247 1.688 -7.485 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.898 2.136 -9.143 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.740 0.227 -8.884 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.418 -0.201 -9.952 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.630 -0.744 -6.916 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.256 -1.911 -8.168 1.00 0.85 H new ATOM 596 N PRO A 38 -7.687 2.444 -7.779 1.00 0.81 N ATOM 597 CA PRO A 38 -6.804 3.187 -6.928 1.00 0.85 C ATOM 598 C PRO A 38 -7.486 4.190 -6.065 1.00 0.89 C ATOM 599 O PRO A 38 -7.011 4.503 -4.975 1.00 0.99 O ATOM 600 CB PRO A 38 -5.726 3.745 -7.855 1.00 1.01 C ATOM 601 CG PRO A 38 -6.299 3.571 -9.271 1.00 1.25 C ATOM 602 CD PRO A 38 -7.191 2.327 -9.141 1.00 0.98 C ATOM 0 HA PRO A 38 -6.353 2.549 -6.168 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.520 4.793 -7.637 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.786 3.205 -7.739 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.871 4.445 -9.584 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.510 3.425 -10.009 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -8.001 2.329 -9.871 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.629 1.405 -9.292 1.00 0.98 H new ATOM 610 N ASP A 39 -8.630 4.773 -6.466 1.00 0.96 N ATOM 611 CA ASP A 39 -9.372 5.625 -5.589 1.00 1.11 C ATOM 612 C ASP A 39 -9.868 4.896 -4.388 1.00 1.00 C ATOM 613 O ASP A 39 -9.941 5.522 -3.333 1.00 1.14 O ATOM 614 CB ASP A 39 -10.502 6.409 -6.276 1.00 1.39 C ATOM 615 CG ASP A 39 -9.851 7.426 -7.202 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.565 8.546 -6.700 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.818 7.237 -8.448 1.00 2.23 O ATOM 0 H ASP A 39 -9.040 4.655 -7.393 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.655 6.376 -5.257 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.149 5.736 -6.839 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.128 6.908 -5.536 1.00 1.39 H new ATOM 622 N GLN A 40 -10.134 3.579 -4.461 1.00 0.87 N ATOM 623 CA GLN A 40 -10.593 2.836 -3.330 1.00 0.84 C ATOM 624 C GLN A 40 -9.575 2.482 -2.301 1.00 0.67 C ATOM 625 O GLN A 40 -9.846 2.127 -1.155 1.00 0.80 O ATOM 626 CB GLN A 40 -11.318 1.551 -3.768 1.00 0.95 C ATOM 627 CG GLN A 40 -12.609 1.876 -4.522 1.00 1.32 C ATOM 628 CD GLN A 40 -13.547 0.677 -4.525 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.604 -0.089 -5.485 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.361 0.490 -3.451 1.00 2.02 N ATOM 0 H GLN A 40 -10.030 3.026 -5.312 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.270 3.537 -2.841 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.661 0.958 -4.404 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.548 0.943 -2.893 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.103 2.729 -4.057 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.375 2.163 -5.547 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.311 1.127 -2.656 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.021 -0.288 -3.441 1.00 2.02 H new ATOM 639 N GLN A 41 -8.272 2.630 -2.603 1.00 0.56 N ATOM 640 CA GLN A 41 -7.222 2.171 -1.748 1.00 0.51 C ATOM 641 C GLN A 41 -6.659 3.197 -0.825 1.00 0.49 C ATOM 642 O GLN A 41 -6.162 4.241 -1.243 1.00 0.65 O ATOM 643 CB GLN A 41 -6.034 1.583 -2.529 1.00 0.67 C ATOM 644 CG GLN A 41 -6.393 0.334 -3.337 1.00 0.69 C ATOM 645 CD GLN A 41 -5.213 0.048 -4.255 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.108 -0.052 -3.726 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.381 -0.080 -5.599 1.00 0.61 N ATOM 0 H GLN A 41 -7.942 3.077 -3.458 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.728 1.408 -1.156 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.642 2.343 -3.205 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.236 1.336 -1.829 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.583 -0.512 -2.676 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.302 0.496 -3.916 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.312 0.008 -6.007 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.576 -0.264 -6.198 1.00 0.61 H new ATOM 656 N ARG A 42 -6.781 3.011 0.502 1.00 0.47 N ATOM 657 CA ARG A 42 -6.138 3.752 1.541 1.00 0.55 C ATOM 658 C ARG A 42 -5.083 2.885 2.138 1.00 0.46 C ATOM 659 O ARG A 42 -5.393 1.763 2.536 1.00 0.52 O ATOM 660 CB ARG A 42 -7.151 4.274 2.575 1.00 0.73 C ATOM 661 CG ARG A 42 -7.649 5.678 2.227 1.00 1.04 C ATOM 662 CD ARG A 42 -8.355 5.906 0.890 1.00 1.28 C ATOM 663 NE ARG A 42 -9.193 7.135 0.985 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.277 8.031 -0.041 1.00 2.19 C ATOM 665 NH1 ARG A 42 -8.830 7.793 -1.309 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.785 9.277 0.190 1.00 2.78 N ATOM 0 H ARG A 42 -7.382 2.278 0.877 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.667 4.647 1.135 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.999 3.591 2.629 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.688 4.287 3.562 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -8.333 5.989 3.017 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.791 6.350 2.265 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.622 6.012 0.091 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.976 5.046 0.641 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.719 7.311 1.841 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.400 6.897 -1.538 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -8.926 8.511 -2.027 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.099 9.534 1.126 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -9.850 9.951 -0.573 1.00 2.78 H new ATOM 680 N LEU A 43 -3.840 3.395 2.210 1.00 0.46 N ATOM 681 CA LEU A 43 -2.720 2.640 2.678 1.00 0.42 C ATOM 682 C LEU A 43 -2.373 3.232 4.001 1.00 0.43 C ATOM 683 O LEU A 43 -2.427 4.437 4.245 1.00 0.55 O ATOM 684 CB LEU A 43 -1.544 2.416 1.713 1.00 0.55 C ATOM 685 CG LEU A 43 -1.918 1.672 0.419 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.817 1.664 -0.655 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.249 0.192 0.675 1.00 1.12 C ATOM 0 H LEU A 43 -3.609 4.350 1.938 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.008 1.593 2.768 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.115 3.383 1.451 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.767 1.853 2.230 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.781 2.233 0.060 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.167 1.118 -1.531 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.577 2.689 -0.938 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.075 1.179 -0.258 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.507 -0.291 -0.267 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.383 -0.304 1.112 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.093 0.121 1.362 1.00 1.12 H new ATOM 699 N ILE A 44 -2.074 2.252 4.873 1.00 0.42 N ATOM 700 CA ILE A 44 -1.705 2.592 6.212 1.00 0.46 C ATOM 701 C ILE A 44 -0.354 2.015 6.460 1.00 0.42 C ATOM 702 O ILE A 44 -0.164 0.800 6.410 1.00 0.53 O ATOM 703 CB ILE A 44 -2.680 2.183 7.275 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.102 2.737 7.087 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.134 2.519 8.673 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.202 4.260 7.157 1.00 1.27 C ATOM 0 H ILE A 44 -2.086 1.254 4.661 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.703 3.679 6.286 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.782 1.102 7.176 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.483 2.404 6.122 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.750 2.307 7.851 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.857 2.214 9.429 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.195 1.989 8.834 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.962 3.593 8.748 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.239 4.563 7.014 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.854 4.603 8.131 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.584 4.702 6.375 1.00 1.27 H new ATOM 718 N PHE A 45 0.552 2.907 6.898 1.00 0.42 N ATOM 719 CA PHE A 45 1.828 2.420 7.323 1.00 0.46 C ATOM 720 C PHE A 45 1.963 2.836 8.747 1.00 0.68 C ATOM 721 O PHE A 45 2.286 3.986 9.042 1.00 1.50 O ATOM 722 CB PHE A 45 3.042 2.909 6.514 1.00 0.56 C ATOM 723 CG PHE A 45 4.306 2.273 6.984 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.394 0.922 6.745 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.362 2.921 7.579 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.493 0.192 7.133 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.445 2.185 7.995 1.00 1.33 C ATOM 728 CZ PHE A 45 6.522 0.828 7.787 1.00 1.02 C ATOM 0 H PHE A 45 0.415 3.916 6.958 1.00 0.42 H new ATOM 0 HA PHE A 45 1.842 1.341 7.170 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.891 2.684 5.458 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.125 3.992 6.600 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.581 0.422 6.240 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.341 3.992 7.717 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.547 -0.867 6.927 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.258 2.686 8.499 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.379 0.269 8.133 1.00 1.02 H new ATOM 738 N ALA A 46 1.881 1.831 9.638 1.00 0.81 N ATOM 739 CA ALA A 46 1.965 1.946 11.060 1.00 0.96 C ATOM 740 C ALA A 46 0.752 2.649 11.565 1.00 0.97 C ATOM 741 O ALA A 46 -0.079 2.067 12.261 1.00 1.21 O ATOM 742 CB ALA A 46 3.263 2.589 11.578 1.00 1.20 C ATOM 0 H ALA A 46 1.746 0.865 9.339 1.00 0.81 H new ATOM 0 HA ALA A 46 2.001 0.933 11.460 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.237 2.634 12.667 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.117 1.991 11.260 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.355 3.598 11.175 1.00 1.20 H new ATOM 748 N GLY A 47 0.713 3.969 11.314 1.00 0.99 N ATOM 749 CA GLY A 47 -0.337 4.773 11.859 1.00 1.10 C ATOM 750 C GLY A 47 -0.544 6.082 11.177 1.00 1.03 C ATOM 751 O GLY A 47 -1.289 6.974 11.578 1.00 1.30 O ATOM 0 H GLY A 47 1.394 4.473 10.745 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.267 4.207 11.817 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.124 4.958 12.912 1.00 1.10 H new ATOM 755 N LYS A 48 0.199 6.181 10.060 1.00 0.98 N ATOM 756 CA LYS A 48 0.215 7.267 9.130 1.00 1.05 C ATOM 757 C LYS A 48 -0.521 6.784 7.928 1.00 0.84 C ATOM 758 O LYS A 48 -0.155 5.802 7.284 1.00 0.81 O ATOM 759 CB LYS A 48 1.660 7.761 8.951 1.00 1.42 C ATOM 760 CG LYS A 48 1.821 8.987 8.050 1.00 1.61 C ATOM 761 CD LYS A 48 1.126 10.265 8.524 1.00 1.87 C ATOM 762 CE LYS A 48 1.276 10.648 9.998 1.00 2.22 C ATOM 763 NZ LYS A 48 0.762 12.027 10.160 1.00 2.55 N ATOM 0 H LYS A 48 0.842 5.438 9.786 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.300 8.171 9.454 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.072 7.995 9.933 1.00 1.42 H new ATOM 0 HB3 LYS A 48 2.257 6.947 8.540 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.885 9.195 7.941 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.442 8.737 7.059 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.499 11.093 7.922 1.00 1.87 H new ATOM 0 HD3 LYS A 48 0.062 10.168 8.309 1.00 1.87 H new ATOM 0 HE2 LYS A 48 0.721 9.956 10.631 1.00 2.22 H new ATOM 0 HE3 LYS A 48 2.321 10.591 10.303 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 0.851 12.316 11.155 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 1.312 12.675 9.561 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 -0.239 12.060 9.878 1.00 2.55 H new ATOM 777 N GLN A 49 -1.507 7.583 7.480 1.00 0.84 N ATOM 778 CA GLN A 49 -2.165 7.355 6.231 1.00 0.80 C ATOM 779 C GLN A 49 -1.314 7.864 5.118 1.00 0.72 C ATOM 780 O GLN A 49 -0.761 8.954 5.247 1.00 0.83 O ATOM 781 CB GLN A 49 -3.563 7.994 6.252 1.00 1.03 C ATOM 782 CG GLN A 49 -3.632 9.484 6.591 1.00 1.67 C ATOM 783 CD GLN A 49 -5.035 10.052 6.754 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.866 9.924 5.857 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.236 10.741 7.910 1.00 2.48 N ATOM 0 H GLN A 49 -1.851 8.396 7.990 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.307 6.287 6.067 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.019 7.846 5.273 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.174 7.452 6.974 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.079 9.655 7.515 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.121 10.042 5.806 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.492 10.799 8.605 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.131 11.200 8.081 1.00 2.48 H new ATOM 794 N LEU A 50 -1.174 7.181 3.967 1.00 0.69 N ATOM 795 CA LEU A 50 -0.165 7.461 2.993 1.00 0.66 C ATOM 796 C LEU A 50 -0.705 8.229 1.836 1.00 0.72 C ATOM 797 O LEU A 50 -1.751 7.901 1.278 1.00 0.90 O ATOM 798 CB LEU A 50 0.592 6.204 2.532 1.00 0.65 C ATOM 799 CG LEU A 50 1.048 5.279 3.673 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.636 3.973 3.110 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.019 6.060 4.574 1.00 0.74 C ATOM 0 H LEU A 50 -1.785 6.407 3.706 1.00 0.69 H new ATOM 0 HA LEU A 50 0.567 8.094 3.495 1.00 0.66 H new ATOM 0 HB2 LEU A 50 -0.048 5.637 1.856 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.467 6.512 1.959 1.00 0.65 H new ATOM 0 HG LEU A 50 0.202 4.972 4.288 1.00 0.64 H new ATOM 0 HD11 LEU A 50 1.953 3.332 3.933 1.00 0.77 H new ATOM 0 HD12 LEU A 50 0.878 3.458 2.520 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.494 4.203 2.478 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.353 5.419 5.390 1.00 0.74 H new ATOM 0 HD22 LEU A 50 2.880 6.381 3.988 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.512 6.934 4.983 1.00 0.74 H new ATOM 813 N GLU A 51 -0.074 9.373 1.513 1.00 0.70 N ATOM 814 CA GLU A 51 -0.499 10.167 0.403 1.00 0.76 C ATOM 815 C GLU A 51 0.232 9.647 -0.787 1.00 0.77 C ATOM 816 O GLU A 51 1.180 8.886 -0.605 1.00 1.23 O ATOM 817 CB GLU A 51 -0.189 11.621 0.797 1.00 0.88 C ATOM 818 CG GLU A 51 -1.095 12.346 1.793 1.00 1.35 C ATOM 819 CD GLU A 51 -0.371 13.540 2.399 1.00 1.46 C ATOM 820 OE1 GLU A 51 -0.389 14.655 1.813 1.00 1.89 O ATOM 821 OE2 GLU A 51 0.260 13.377 3.478 1.00 1.94 O ATOM 0 H GLU A 51 0.729 9.747 2.020 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.559 10.123 0.152 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.822 11.640 1.203 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.175 12.211 -0.120 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -2.003 12.680 1.291 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -1.401 11.659 2.582 1.00 1.35 H new ATOM 828 N ASP A 52 -0.304 9.858 -2.002 1.00 0.66 N ATOM 829 CA ASP A 52 0.126 9.244 -3.220 1.00 0.65 C ATOM 830 C ASP A 52 1.378 9.732 -3.866 1.00 0.60 C ATOM 831 O ASP A 52 2.161 8.923 -4.361 1.00 0.62 O ATOM 832 CB ASP A 52 -1.105 9.373 -4.133 1.00 0.81 C ATOM 833 CG ASP A 52 -2.337 8.758 -3.485 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.294 7.505 -3.362 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.243 9.549 -3.108 1.00 1.56 O ATOM 0 H ASP A 52 -1.086 10.497 -2.142 1.00 0.66 H new ATOM 0 HA ASP A 52 0.443 8.223 -3.007 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.292 10.425 -4.350 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.908 8.881 -5.086 1.00 0.81 H new ATOM 840 N GLY A 53 1.701 11.036 -3.928 1.00 0.68 N ATOM 841 CA GLY A 53 2.908 11.560 -4.489 1.00 0.73 C ATOM 842 C GLY A 53 4.039 11.574 -3.519 1.00 0.72 C ATOM 843 O GLY A 53 4.976 12.367 -3.597 1.00 0.97 O ATOM 0 H GLY A 53 1.086 11.765 -3.567 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.188 10.964 -5.357 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.727 12.575 -4.844 1.00 0.73 H new ATOM 847 N ARG A 54 4.044 10.749 -2.458 1.00 0.64 N ATOM 848 CA ARG A 54 5.193 10.461 -1.655 1.00 0.63 C ATOM 849 C ARG A 54 5.602 9.064 -1.969 1.00 0.59 C ATOM 850 O ARG A 54 4.809 8.320 -2.545 1.00 0.62 O ATOM 851 CB ARG A 54 4.859 10.680 -0.169 1.00 0.69 C ATOM 852 CG ARG A 54 4.491 12.119 0.199 1.00 0.82 C ATOM 853 CD ARG A 54 5.661 13.105 0.205 1.00 1.18 C ATOM 854 NE ARG A 54 5.421 14.377 0.942 1.00 1.50 N ATOM 855 CZ ARG A 54 6.269 15.444 1.006 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.194 15.656 0.025 1.00 2.48 N ATOM 857 NH2 ARG A 54 6.312 16.248 2.108 1.00 2.49 N ATOM 0 H ARG A 54 3.207 10.258 -2.144 1.00 0.64 H new ATOM 0 HA ARG A 54 6.028 11.127 -1.872 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.030 10.027 0.103 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.716 10.374 0.431 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.738 12.476 -0.503 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.031 12.119 1.187 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.529 12.610 0.641 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.917 13.345 -0.827 1.00 1.18 H new ATOM 0 HE ARG A 54 4.539 14.458 1.447 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.256 15.014 -0.765 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.823 16.457 0.082 1.00 2.48 H new ATOM 0 HH21 ARG A 54 5.703 16.056 2.903 1.00 2.49 H new ATOM 0 HH22 ARG A 54 6.953 17.041 2.136 1.00 2.49 H new ATOM 871 N THR A 55 6.840 8.724 -1.567 1.00 0.63 N ATOM 872 CA THR A 55 7.476 7.453 -1.722 1.00 0.61 C ATOM 873 C THR A 55 7.440 6.662 -0.459 1.00 0.59 C ATOM 874 O THR A 55 7.164 7.138 0.641 1.00 0.64 O ATOM 875 CB THR A 55 8.859 7.456 -2.306 1.00 0.68 C ATOM 876 OG1 THR A 55 9.810 8.043 -1.429 1.00 0.75 O ATOM 877 CG2 THR A 55 8.771 8.209 -3.644 1.00 0.76 C ATOM 0 H THR A 55 7.445 9.396 -1.094 1.00 0.63 H new ATOM 0 HA THR A 55 6.867 6.968 -2.485 1.00 0.61 H new ATOM 0 HB THR A 55 9.209 6.435 -2.460 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.499 8.931 -1.156 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.756 8.239 -4.110 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.072 7.696 -4.305 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.423 9.227 -3.467 1.00 0.76 H new ATOM 885 N LEU A 56 7.813 5.384 -0.651 1.00 0.58 N ATOM 886 CA LEU A 56 8.076 4.438 0.388 1.00 0.59 C ATOM 887 C LEU A 56 9.163 4.937 1.278 1.00 0.64 C ATOM 888 O LEU A 56 8.950 4.935 2.488 1.00 0.70 O ATOM 889 CB LEU A 56 8.597 3.076 -0.098 1.00 0.60 C ATOM 890 CG LEU A 56 7.493 2.065 -0.453 1.00 0.63 C ATOM 891 CD1 LEU A 56 6.875 2.435 -1.811 1.00 1.05 C ATOM 892 CD2 LEU A 56 8.122 0.662 -0.468 1.00 1.03 C ATOM 0 H LEU A 56 7.938 4.990 -1.583 1.00 0.58 H new ATOM 0 HA LEU A 56 7.109 4.317 0.876 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.225 3.233 -0.975 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.232 2.646 0.677 1.00 0.60 H new ATOM 0 HG LEU A 56 6.689 2.081 0.282 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.093 1.719 -2.062 1.00 1.05 H new ATOM 0 HD12 LEU A 56 6.446 3.436 -1.755 1.00 1.05 H new ATOM 0 HD13 LEU A 56 7.647 2.414 -2.580 1.00 1.05 H new ATOM 0 HD21 LEU A 56 7.360 -0.076 -0.718 1.00 1.03 H new ATOM 0 HD22 LEU A 56 8.917 0.628 -1.212 1.00 1.03 H new ATOM 0 HD23 LEU A 56 8.536 0.438 0.515 1.00 1.03 H new ATOM 904 N SER A 57 10.268 5.520 0.779 1.00 0.68 N ATOM 905 CA SER A 57 11.380 6.017 1.528 1.00 0.75 C ATOM 906 C SER A 57 11.018 7.153 2.422 1.00 0.76 C ATOM 907 O SER A 57 11.460 7.193 3.570 1.00 0.84 O ATOM 908 CB SER A 57 12.703 6.170 0.760 1.00 0.84 C ATOM 909 OG SER A 57 13.843 6.254 1.603 1.00 1.19 O ATOM 0 H SER A 57 10.392 5.653 -0.225 1.00 0.68 H new ATOM 0 HA SER A 57 11.635 5.199 2.202 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.822 5.322 0.085 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.653 7.066 0.141 1.00 0.84 H new ATOM 0 HG SER A 57 14.649 6.348 1.054 1.00 1.19 H new ATOM 915 N ASP A 58 10.063 8.012 2.025 1.00 0.75 N ATOM 916 CA ASP A 58 9.602 9.057 2.887 1.00 0.78 C ATOM 917 C ASP A 58 8.964 8.716 4.190 1.00 0.77 C ATOM 918 O ASP A 58 9.210 9.345 5.217 1.00 0.86 O ATOM 919 CB ASP A 58 8.727 9.953 1.995 1.00 0.83 C ATOM 920 CG ASP A 58 9.498 10.412 0.765 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.629 10.958 0.858 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.901 10.417 -0.344 1.00 1.86 O ATOM 0 H ASP A 58 9.611 7.984 1.111 1.00 0.75 H new ATOM 0 HA ASP A 58 10.486 9.550 3.291 1.00 0.78 H new ATOM 0 HB2 ASP A 58 7.835 9.407 1.687 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.390 10.820 2.563 1.00 0.83 H new ATOM 927 N TYR A 59 8.247 7.580 4.117 1.00 0.72 N ATOM 928 CA TYR A 59 7.614 6.960 5.240 1.00 0.73 C ATOM 929 C TYR A 59 8.463 5.958 5.942 1.00 0.76 C ATOM 930 O TYR A 59 8.029 5.258 6.857 1.00 0.89 O ATOM 931 CB TYR A 59 6.278 6.321 4.826 1.00 0.73 C ATOM 932 CG TYR A 59 5.403 7.315 4.143 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.804 8.197 5.011 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.118 7.341 2.798 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.984 9.206 4.560 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.286 8.355 2.386 1.00 0.70 C ATOM 937 CZ TYR A 59 3.633 9.221 3.230 1.00 0.74 C ATOM 938 OH TYR A 59 2.763 10.159 2.635 1.00 0.86 O ATOM 0 H TYR A 59 8.103 7.074 3.243 1.00 0.72 H new ATOM 0 HA TYR A 59 7.438 7.764 5.955 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.464 5.477 4.162 1.00 0.73 H new ATOM 0 HB3 TYR A 59 5.770 5.928 5.706 1.00 0.73 H new ATOM 0 HD1 TYR A 59 4.981 8.096 6.072 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.521 6.613 2.110 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.624 9.969 5.235 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.135 8.480 1.324 1.00 0.70 H new ATOM 0 HH TYR A 59 3.041 11.066 2.883 1.00 0.86 H new ATOM 948 N ASN A 60 9.777 5.785 5.715 1.00 0.74 N ATOM 949 CA ASN A 60 10.689 4.853 6.301 1.00 0.79 C ATOM 950 C ASN A 60 10.416 3.420 5.998 1.00 0.75 C ATOM 951 O ASN A 60 10.765 2.591 6.836 1.00 0.86 O ATOM 952 CB ASN A 60 10.975 4.969 7.807 1.00 0.95 C ATOM 953 CG ASN A 60 11.417 6.369 8.211 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.532 6.739 7.851 1.00 1.84 O ATOM 955 ND2 ASN A 60 10.562 7.053 9.020 1.00 1.83 N ATOM 0 H ASN A 60 10.256 6.375 5.034 1.00 0.74 H new ATOM 0 HA ASN A 60 11.588 5.185 5.782 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.079 4.699 8.365 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.750 4.253 8.083 1.00 0.95 H new ATOM 0 HD21 ASN A 60 10.829 7.966 9.388 1.00 1.83 H new ATOM 0 HD22 ASN A 60 9.655 6.652 9.258 1.00 1.83 H new ATOM 962 N ILE A 61 9.679 3.121 4.913 1.00 0.67 N ATOM 963 CA ILE A 61 9.309 1.798 4.518 1.00 0.65 C ATOM 964 C ILE A 61 10.442 1.056 3.895 1.00 0.66 C ATOM 965 O ILE A 61 10.917 1.484 2.844 1.00 0.75 O ATOM 966 CB ILE A 61 8.152 1.713 3.567 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.973 2.404 4.273 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.785 0.300 3.082 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.775 2.669 3.362 1.00 0.82 C ATOM 0 H ILE A 61 9.324 3.838 4.280 1.00 0.67 H new ATOM 0 HA ILE A 61 9.007 1.346 5.463 1.00 0.65 H new ATOM 0 HB ILE A 61 8.432 2.207 2.636 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.650 1.785 5.110 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.316 3.351 4.690 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.936 0.358 2.400 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.637 -0.140 2.564 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.521 -0.321 3.938 1.00 0.72 H new ATOM 0 HD11 ILE A 61 4.985 3.158 3.932 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.080 3.314 2.538 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.404 1.724 2.965 1.00 0.82 H new ATOM 981 N GLN A 62 11.017 0.081 4.621 1.00 0.67 N ATOM 982 CA GLN A 62 12.229 -0.618 4.326 1.00 0.70 C ATOM 983 C GLN A 62 11.830 -1.907 3.694 1.00 0.62 C ATOM 984 O GLN A 62 10.665 -2.122 3.359 1.00 0.64 O ATOM 985 CB GLN A 62 13.109 -0.819 5.571 1.00 0.85 C ATOM 986 CG GLN A 62 13.503 0.569 6.084 1.00 1.27 C ATOM 987 CD GLN A 62 14.492 0.618 7.239 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.189 -0.298 7.670 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.638 1.877 7.735 1.00 2.16 N ATOM 0 H GLN A 62 10.595 -0.245 5.490 1.00 0.67 H new ATOM 0 HA GLN A 62 12.852 -0.036 3.647 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.567 -1.372 6.338 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.996 -1.403 5.324 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.925 1.132 5.251 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.595 1.088 6.392 1.00 1.27 H new ATOM 0 HE21 GLN A 62 14.059 2.637 7.377 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.326 2.061 8.465 1.00 2.16 H new ATOM 998 N LYS A 63 12.727 -2.903 3.583 1.00 0.64 N ATOM 999 CA LYS A 63 12.499 -4.237 3.123 1.00 0.62 C ATOM 1000 C LYS A 63 11.734 -5.023 4.132 1.00 0.59 C ATOM 1001 O LYS A 63 12.018 -4.858 5.318 1.00 0.66 O ATOM 1002 CB LYS A 63 13.908 -4.850 3.045 1.00 0.74 C ATOM 1003 CG LYS A 63 15.032 -4.182 2.250 1.00 0.89 C ATOM 1004 CD LYS A 63 16.314 -5.014 2.172 1.00 1.11 C ATOM 1005 CE LYS A 63 17.358 -4.587 1.139 1.00 1.47 C ATOM 1006 NZ LYS A 63 18.243 -3.484 1.579 1.00 2.12 N ATOM 0 H LYS A 63 13.703 -2.758 3.840 1.00 0.64 H new ATOM 0 HA LYS A 63 11.943 -4.244 2.185 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.264 -4.954 4.070 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.793 -5.857 2.644 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.679 -3.981 1.239 1.00 0.89 H new ATOM 0 HG3 LYS A 63 15.263 -3.219 2.705 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.786 -5.002 3.155 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.035 -6.047 1.964 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.973 -5.450 0.885 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.845 -4.282 0.227 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.919 -3.258 0.821 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.670 -2.643 1.794 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.763 -3.775 2.431 1.00 2.12 H new ATOM 1020 N GLU A 64 10.803 -5.867 3.653 1.00 0.57 N ATOM 1021 CA GLU A 64 10.075 -6.821 4.431 1.00 0.58 C ATOM 1022 C GLU A 64 9.024 -6.194 5.281 1.00 0.56 C ATOM 1023 O GLU A 64 8.455 -6.803 6.186 1.00 0.70 O ATOM 1024 CB GLU A 64 10.984 -7.824 5.162 1.00 0.72 C ATOM 1025 CG GLU A 64 12.017 -8.589 4.332 1.00 0.96 C ATOM 1026 CD GLU A 64 13.044 -9.302 5.203 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.641 -10.036 6.144 1.00 1.71 O ATOM 1028 OE2 GLU A 64 14.276 -9.200 4.963 1.00 1.69 O ATOM 0 H GLU A 64 10.544 -5.884 2.667 1.00 0.57 H new ATOM 0 HA GLU A 64 9.519 -7.436 3.724 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.517 -7.284 5.944 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.345 -8.555 5.658 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.507 -9.319 3.704 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.529 -7.896 3.664 1.00 0.96 H new ATOM 1035 N SER A 65 8.626 -4.931 5.046 1.00 0.51 N ATOM 1036 CA SER A 65 7.754 -4.130 5.847 1.00 0.51 C ATOM 1037 C SER A 65 6.327 -4.416 5.525 1.00 0.43 C ATOM 1038 O SER A 65 5.965 -4.629 4.369 1.00 0.50 O ATOM 1039 CB SER A 65 7.884 -2.670 5.376 1.00 0.65 C ATOM 1040 OG SER A 65 9.209 -2.167 5.463 1.00 1.04 O ATOM 0 H SER A 65 8.945 -4.427 4.219 1.00 0.51 H new ATOM 0 HA SER A 65 8.007 -4.319 6.890 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.542 -2.597 4.344 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.225 -2.042 5.975 1.00 0.65 H new ATOM 0 HG SER A 65 9.506 -1.872 4.577 1.00 1.04 H new ATOM 1046 N THR A 66 5.473 -4.340 6.561 1.00 0.45 N ATOM 1047 CA THR A 66 4.077 -4.649 6.554 1.00 0.45 C ATOM 1048 C THR A 66 3.366 -3.350 6.387 1.00 0.43 C ATOM 1049 O THR A 66 3.348 -2.473 7.248 1.00 0.58 O ATOM 1050 CB THR A 66 3.531 -5.303 7.788 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.296 -6.404 8.255 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.091 -5.822 7.632 1.00 0.78 C ATOM 0 H THR A 66 5.788 -4.036 7.482 1.00 0.45 H new ATOM 0 HA THR A 66 3.926 -5.376 5.756 1.00 0.45 H new ATOM 0 HB THR A 66 3.571 -4.485 8.508 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.878 -6.774 9.061 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.767 -6.281 8.566 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.429 -4.991 7.387 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.055 -6.562 6.832 1.00 0.78 H new ATOM 1060 N LEU A 67 2.615 -3.275 5.274 1.00 0.38 N ATOM 1061 CA LEU A 67 1.693 -2.249 4.896 1.00 0.38 C ATOM 1062 C LEU A 67 0.279 -2.701 5.020 1.00 0.37 C ATOM 1063 O LEU A 67 0.017 -3.895 4.892 1.00 0.50 O ATOM 1064 CB LEU A 67 1.914 -1.814 3.437 1.00 0.46 C ATOM 1065 CG LEU A 67 2.938 -0.683 3.247 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.386 -1.108 3.542 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.856 -0.041 1.852 1.00 1.31 C ATOM 0 H LEU A 67 2.660 -4.010 4.568 1.00 0.38 H new ATOM 0 HA LEU A 67 1.875 -1.416 5.575 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.239 -2.680 2.860 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.959 -1.494 3.020 1.00 0.46 H new ATOM 0 HG LEU A 67 2.659 0.064 3.990 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.053 -0.260 3.387 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.463 -1.446 4.575 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.670 -1.920 2.873 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.600 0.751 1.772 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.048 -0.798 1.091 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.861 0.379 1.703 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.670 -1.824 5.394 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.017 -2.245 5.626 1.00 0.37 C ATOM 1081 C HIS A 68 -2.844 -1.485 4.649 1.00 0.35 C ATOM 1082 O HIS A 68 -2.522 -0.384 4.205 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.553 -1.865 7.017 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.919 -2.858 7.945 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -2.320 -4.144 8.134 1.00 1.35 N flip ATOM 1086 CD2 HIS A 68 -0.950 -2.664 8.909 1.00 1.48 C flip ATOM 1087 CE1 HIS A 68 -1.574 -4.788 9.099 1.00 1.41 C flip ATOM 1088 NE2 HIS A 68 -0.735 -3.860 9.521 1.00 1.51 N flip ATOM 0 H HIS A 68 -0.506 -0.827 5.535 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.056 -3.331 5.538 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.281 -0.843 7.282 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.641 -1.925 7.054 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -0.453 -1.732 9.136 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -1.657 -5.812 9.432 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.012 -4.021 10.222 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.822 -2.214 4.082 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.658 -1.732 3.027 1.00 0.38 C ATOM 1098 C LEU A 69 -6.014 -1.483 3.592 1.00 0.41 C ATOM 1099 O LEU A 69 -6.551 -2.385 4.234 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.531 -2.645 1.796 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.297 -2.232 0.527 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.544 -2.814 -0.681 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.794 -2.581 0.544 1.00 1.14 C ATOM 0 H LEU A 69 -4.038 -3.169 4.367 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.351 -0.766 2.626 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.474 -2.722 1.541 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.864 -3.643 2.081 1.00 0.48 H new ATOM 0 HG LEU A 69 -5.314 -1.144 0.464 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.062 -2.539 -1.600 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -3.529 -2.416 -0.704 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.506 -3.900 -0.597 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -7.254 -2.254 -0.388 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -6.915 -3.659 0.650 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -7.275 -2.078 1.382 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.626 -0.290 3.492 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.964 0.007 3.901 1.00 0.56 C ATOM 1117 C VAL A 70 -8.677 0.381 2.648 1.00 0.55 C ATOM 1118 O VAL A 70 -8.272 1.038 1.690 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.043 1.121 4.901 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.507 1.517 5.158 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.349 0.714 6.212 1.00 0.97 C ATOM 0 H VAL A 70 -6.153 0.523 3.098 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.406 -0.853 4.404 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.525 1.989 4.493 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.542 2.327 5.887 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.964 1.848 4.225 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.054 0.657 5.545 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.415 1.533 6.928 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.839 -0.168 6.624 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.301 0.488 6.014 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.867 -0.229 2.501 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.763 0.045 1.420 1.00 0.84 C ATOM 1133 C LEU A 71 -11.743 1.080 1.853 1.00 0.85 C ATOM 1134 O LEU A 71 -12.342 0.954 2.920 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.569 -1.141 0.864 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.783 -2.313 0.253 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.767 -3.436 -0.112 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.091 -1.842 -1.038 1.00 2.78 C ATOM 0 H LEU A 71 -10.216 -0.932 3.152 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.106 0.362 0.610 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.186 -1.535 1.671 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.247 -0.758 0.102 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.043 -2.669 0.970 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.220 -4.272 -0.546 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.287 -3.770 0.786 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.493 -3.063 -0.835 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.533 -2.670 -1.474 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.842 -1.497 -1.748 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.407 -1.025 -0.807 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.978 2.080 0.985 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.935 3.137 1.088 1.00 1.10 C ATOM 1152 C ARG A 72 -14.048 3.016 0.104 1.00 1.35 C ATOM 1153 O ARG A 72 -13.989 3.065 -1.124 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.303 4.531 0.936 1.00 1.34 C ATOM 1155 CG ARG A 72 -13.195 5.773 0.984 1.00 1.65 C ATOM 1156 CD ARG A 72 -13.991 5.871 2.287 1.00 1.99 C ATOM 1157 NE ARG A 72 -14.927 7.020 2.126 1.00 2.54 N ATOM 1158 CZ ARG A 72 -15.989 7.295 2.938 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -16.460 6.397 3.852 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -16.744 8.402 2.680 1.00 3.75 N ATOM 0 H ARG A 72 -11.440 2.153 0.122 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.339 3.033 2.095 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.554 4.637 1.720 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.772 4.547 -0.016 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.578 6.664 0.871 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.885 5.754 0.141 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -14.539 4.948 2.477 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -13.327 6.028 3.137 1.00 1.99 H new ATOM 0 HE ARG A 72 -14.760 7.653 1.344 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -16.015 5.484 3.946 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -17.256 6.639 4.441 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -16.510 9.006 1.892 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -17.542 8.625 3.275 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.244 2.835 0.690 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.460 3.034 -0.036 1.00 1.93 C ATOM 1176 C LEU A 73 -16.833 4.475 -0.090 1.00 2.13 C ATOM 1177 O LEU A 73 -17.425 5.019 0.841 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.649 2.264 0.561 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.336 0.759 0.498 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.460 0.030 1.251 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -17.364 0.345 -0.984 1.00 3.14 C ATOM 0 H LEU A 73 -15.370 2.552 1.662 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.258 2.653 -1.037 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.821 2.572 1.592 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.561 2.485 0.006 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.367 0.520 0.937 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.275 -1.044 1.230 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.487 0.373 2.285 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.416 0.243 0.773 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -17.146 -0.720 -1.069 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.351 0.547 -1.400 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.615 0.914 -1.535 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.553 5.166 -1.210 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.066 6.464 -1.525 1.00 2.55 C ATOM 1195 C ARG A 74 -18.514 6.391 -1.866 1.00 2.58 C ATOM 1196 O ARG A 74 -19.447 7.036 -1.389 1.00 3.08 O ATOM 1197 CB ARG A 74 -16.245 6.968 -2.722 1.00 3.29 C ATOM 1198 CG ARG A 74 -16.572 8.445 -2.953 1.00 4.01 C ATOM 1199 CD ARG A 74 -15.860 9.078 -4.151 1.00 4.67 C ATOM 1200 NE ARG A 74 -16.113 10.544 -4.072 1.00 5.36 N ATOM 1201 CZ ARG A 74 -16.054 11.401 -5.132 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -16.028 10.961 -6.423 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.137 12.733 -4.846 1.00 6.80 N ATOM 0 H ARG A 74 -15.936 4.799 -1.934 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.980 7.141 -0.675 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -15.180 6.842 -2.529 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -16.479 6.385 -3.613 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.648 8.547 -3.092 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -16.312 9.005 -2.055 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -14.791 8.867 -4.122 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -16.240 8.669 -5.087 1.00 4.67 H new ATOM 0 HE ARG A 74 -16.347 10.935 -3.160 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -16.053 9.961 -6.622 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -15.984 11.632 -7.190 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -16.238 13.042 -3.879 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -16.098 13.420 -5.599 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.845 5.441 -2.759 1.00 2.73 N ATOM 1218 CA GLY A 75 -20.117 5.187 -3.363 1.00 3.22 C ATOM 1219 C GLY A 75 -20.359 3.724 -3.224 1.00 3.16 C ATOM 1220 O GLY A 75 -20.967 3.254 -2.263 1.00 3.57 O ATOM 0 H GLY A 75 -18.143 4.781 -3.092 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -20.903 5.760 -2.871 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -20.116 5.483 -4.412 1.00 3.22 H new ATOM 1224 N GLY A 76 -19.676 3.009 -4.137 1.00 3.14 N ATOM 1225 CA GLY A 76 -19.757 1.581 -4.138 1.00 3.37 C ATOM 1226 C GLY A 76 -18.457 1.091 -4.758 1.00 3.48 C ATOM 1227 O GLY A 76 -18.561 0.699 -5.951 1.00 3.87 O ATOM 1228 OXT GLY A 76 -17.325 1.138 -4.207 1.00 3.70 O ATOM 0 H GLY A 76 -19.079 3.410 -4.861 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -19.877 1.196 -3.125 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -20.617 1.239 -4.713 1.00 3.37 H new TER 1232 GLY A 76