USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 385 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 16 GLN : amide:sc= -0.0234 K(o=0.72,f=-0.24) USER MOD Set 1.2: A 24 THR OG1 : rot 85:sc= 0.74 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 77:sc= -2.45 USER MOD Single : A 18 LYS NZ :NH3+ 149:sc= -2.01! (180deg=-4.87!) USER MOD Single : A 19 SER OG : rot -37:sc= 0.67 USER MOD Single : A 25 MET CE :methyl -155:sc= -0.0427 (180deg=-1.06) USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= -0.0332 (180deg=-0.167) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.5! C(o=-1.5!,f=-6.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -33:sc= 0.174 USER MOD Single : A 38 ASN : amide:sc= 0.0784 K(o=0.078,f=-13!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= -0.34 (180deg=-0.34) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= 0.835 K(o=0.83,f=-0.44) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -162:sc= 2.4 (180deg=1.28) USER MOD ----------------------------------------------------------------- ATOM 81 N GLU A 7 9.762 4.612 -3.212 1.00 0.56 N ATOM 82 CA GLU A 7 8.807 5.653 -2.844 1.00 0.49 C ATOM 83 C GLU A 7 7.842 5.099 -1.798 1.00 0.37 C ATOM 84 O GLU A 7 7.154 4.106 -2.042 1.00 0.49 O ATOM 85 CB GLU A 7 8.045 6.140 -4.089 1.00 0.62 C ATOM 86 CG GLU A 7 7.052 7.259 -3.816 1.00 1.05 C ATOM 87 CD GLU A 7 7.695 8.514 -3.248 1.00 1.82 C ATOM 88 OE1 GLU A 7 8.252 8.439 -2.132 1.00 2.52 O ATOM 89 OE2 GLU A 7 7.686 9.558 -3.925 1.00 2.28 O ATOM 0 HA GLU A 7 9.338 6.506 -2.421 1.00 0.49 H new ATOM 0 HB2 GLU A 7 8.766 6.483 -4.831 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.512 5.296 -4.528 1.00 0.62 H new ATOM 0 HG2 GLU A 7 6.537 7.512 -4.743 1.00 1.05 H new ATOM 0 HG3 GLU A 7 6.295 6.900 -3.119 1.00 1.05 H new ATOM 94 N LEU A 8 7.817 5.715 -0.626 1.00 0.29 N ATOM 95 CA LEU A 8 7.059 5.176 0.492 1.00 0.21 C ATOM 96 C LEU A 8 5.762 5.932 0.732 1.00 0.19 C ATOM 97 O LEU A 8 5.609 7.101 0.358 1.00 0.25 O ATOM 98 CB LEU A 8 7.905 5.188 1.762 1.00 0.23 C ATOM 99 CG LEU A 8 9.141 4.292 1.711 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.025 4.509 2.930 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.744 2.826 1.599 1.00 0.28 C ATOM 0 H LEU A 8 8.311 6.585 -0.425 1.00 0.29 H new ATOM 0 HA LEU A 8 6.798 4.150 0.233 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.222 6.211 1.962 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.282 4.878 2.601 1.00 0.23 H new ATOM 0 HG LEU A 8 9.711 4.564 0.823 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.897 3.858 2.867 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.350 5.549 2.964 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.462 4.275 3.834 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.641 2.208 1.564 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.143 2.545 2.464 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.164 2.675 0.689 1.00 0.28 H new ATOM 112 N VAL A 9 4.837 5.245 1.377 1.00 0.14 N ATOM 113 CA VAL A 9 3.539 5.808 1.713 1.00 0.13 C ATOM 114 C VAL A 9 3.137 5.441 3.138 1.00 0.12 C ATOM 115 O VAL A 9 3.662 4.497 3.730 1.00 0.14 O ATOM 116 CB VAL A 9 2.424 5.351 0.748 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.441 6.175 -0.521 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.556 3.879 0.414 1.00 0.18 C ATOM 0 H VAL A 9 4.963 4.280 1.684 1.00 0.14 H new ATOM 0 HA VAL A 9 3.648 6.889 1.622 1.00 0.13 H new ATOM 0 HB VAL A 9 1.470 5.503 1.253 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.647 5.835 -1.186 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.284 7.225 -0.275 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.404 6.059 -1.017 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.757 3.587 -0.267 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.521 3.699 -0.060 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.486 3.291 1.329 1.00 0.18 H new ATOM 128 N LEU A 10 2.202 6.204 3.667 1.00 0.13 N ATOM 129 CA LEU A 10 1.690 6.020 5.013 1.00 0.14 C ATOM 130 C LEU A 10 0.289 5.425 4.925 1.00 0.12 C ATOM 131 O LEU A 10 -0.484 5.794 4.042 1.00 0.14 O ATOM 132 CB LEU A 10 1.670 7.395 5.715 1.00 0.19 C ATOM 133 CG LEU A 10 1.309 7.452 7.211 1.00 0.25 C ATOM 134 CD1 LEU A 10 -0.126 7.090 7.456 1.00 0.57 C ATOM 135 CD2 LEU A 10 2.238 6.585 8.054 1.00 0.59 C ATOM 0 H LEU A 10 1.769 6.981 3.168 1.00 0.13 H new ATOM 0 HA LEU A 10 2.318 5.340 5.588 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.657 7.843 5.595 1.00 0.19 H new ATOM 0 HB3 LEU A 10 0.964 8.030 5.179 1.00 0.19 H new ATOM 0 HG LEU A 10 1.447 8.487 7.523 1.00 0.25 H new ATOM 0 HD11 LEU A 10 -0.337 7.143 8.524 1.00 0.57 H new ATOM 0 HD12 LEU A 10 -0.773 7.787 6.923 1.00 0.57 H new ATOM 0 HD13 LEU A 10 -0.312 6.077 7.099 1.00 0.57 H new ATOM 0 HD21 LEU A 10 1.948 6.654 9.103 1.00 0.59 H new ATOM 0 HD22 LEU A 10 2.166 5.548 7.725 1.00 0.59 H new ATOM 0 HD23 LEU A 10 3.265 6.932 7.938 1.00 0.59 H new ATOM 146 N ALA A 11 -0.036 4.529 5.843 1.00 0.13 N ATOM 147 CA ALA A 11 -1.352 3.895 5.853 1.00 0.13 C ATOM 148 C ALA A 11 -2.302 4.648 6.778 1.00 0.12 C ATOM 149 O ALA A 11 -2.086 4.698 7.992 1.00 0.15 O ATOM 150 CB ALA A 11 -1.254 2.444 6.291 1.00 0.16 C ATOM 0 H ALA A 11 0.588 4.223 6.590 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.744 3.926 4.836 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.248 1.996 6.290 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.609 1.899 5.602 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.835 2.395 7.296 1.00 0.16 H new ATOM 156 N LEU A 12 -3.346 5.225 6.204 1.00 0.12 N ATOM 157 CA LEU A 12 -4.278 6.063 6.957 1.00 0.14 C ATOM 158 C LEU A 12 -5.367 5.246 7.628 1.00 0.15 C ATOM 159 O LEU A 12 -5.826 5.595 8.713 1.00 0.21 O ATOM 160 CB LEU A 12 -4.911 7.111 6.038 1.00 0.17 C ATOM 161 CG LEU A 12 -3.934 8.131 5.419 1.00 0.22 C ATOM 162 CD1 LEU A 12 -4.679 9.068 4.477 1.00 0.51 C ATOM 163 CD2 LEU A 12 -3.214 8.933 6.500 1.00 0.56 C ATOM 0 H LEU A 12 -3.573 5.130 5.214 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.704 6.559 7.740 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.429 6.594 5.230 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.667 7.656 6.604 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.184 7.579 4.853 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -3.978 9.783 4.046 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -5.143 8.488 3.679 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -5.450 9.604 5.031 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -2.532 9.644 6.033 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -3.946 9.473 7.100 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -2.649 8.255 7.140 1.00 0.56 H new ATOM 174 N TYR A 13 -5.789 4.166 6.998 1.00 0.13 N ATOM 175 CA TYR A 13 -6.885 3.382 7.537 1.00 0.14 C ATOM 176 C TYR A 13 -6.544 1.904 7.494 1.00 0.16 C ATOM 177 O TYR A 13 -5.646 1.486 6.762 1.00 0.20 O ATOM 178 CB TYR A 13 -8.178 3.653 6.757 1.00 0.15 C ATOM 179 CG TYR A 13 -8.367 5.109 6.383 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.654 6.056 7.354 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.284 5.529 5.061 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.856 7.381 7.023 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.481 6.853 4.721 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.661 7.784 5.689 1.00 0.20 C ATOM 185 OH TYR A 13 -8.970 9.093 5.369 1.00 0.25 O ATOM 0 H TYR A 13 -5.396 3.815 6.125 1.00 0.13 H new ATOM 0 HA TYR A 13 -7.042 3.676 8.575 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.178 3.050 5.849 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -9.029 3.327 7.356 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.721 5.752 8.388 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -8.062 4.809 4.287 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.158 8.095 7.774 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.492 7.147 3.682 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.791 9.248 4.418 1.00 0.25 H new ATOM 194 N ASP A 14 -7.268 1.123 8.273 1.00 0.17 N ATOM 195 CA ASP A 14 -7.027 -0.309 8.355 1.00 0.21 C ATOM 196 C ASP A 14 -7.756 -1.012 7.228 1.00 0.22 C ATOM 197 O ASP A 14 -8.976 -1.182 7.279 1.00 0.38 O ATOM 198 CB ASP A 14 -7.503 -0.870 9.699 1.00 0.30 C ATOM 199 CG ASP A 14 -6.780 -0.261 10.885 1.00 1.23 C ATOM 200 OD1 ASP A 14 -5.565 -0.512 11.035 1.00 1.92 O ATOM 201 OD2 ASP A 14 -7.408 0.490 11.659 1.00 1.78 O ATOM 0 H ASP A 14 -8.032 1.456 8.861 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.954 -0.482 8.269 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -8.573 -0.692 9.802 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -7.358 -1.950 9.708 1.00 0.30 H new ATOM 205 N TYR A 15 -7.019 -1.402 6.202 1.00 0.22 N ATOM 206 CA TYR A 15 -7.625 -2.036 5.048 1.00 0.20 C ATOM 207 C TYR A 15 -7.434 -3.546 5.106 1.00 0.22 C ATOM 208 O TYR A 15 -6.372 -4.033 5.492 1.00 0.29 O ATOM 209 CB TYR A 15 -7.047 -1.477 3.744 1.00 0.23 C ATOM 210 CG TYR A 15 -7.614 -2.143 2.509 1.00 0.20 C ATOM 211 CD1 TYR A 15 -8.958 -2.008 2.186 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.816 -2.924 1.682 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.490 -2.628 1.074 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.342 -3.548 0.566 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.679 -3.397 0.268 1.00 0.29 C ATOM 216 OH TYR A 15 -9.206 -4.019 -0.840 1.00 0.37 O ATOM 0 H TYR A 15 -6.007 -1.291 6.146 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.693 -1.817 5.068 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.245 -0.406 3.695 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -5.964 -1.601 3.751 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.598 -1.408 2.816 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.768 -3.046 1.915 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.537 -2.511 0.836 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.709 -4.150 -0.069 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.334 -3.361 -1.555 1.00 0.37 H new ATOM 225 N GLN A 16 -8.466 -4.274 4.715 1.00 0.21 N ATOM 226 CA GLN A 16 -8.435 -5.725 4.716 1.00 0.27 C ATOM 227 C GLN A 16 -8.584 -6.231 3.286 1.00 0.25 C ATOM 228 O GLN A 16 -9.550 -5.886 2.604 1.00 0.27 O ATOM 229 CB GLN A 16 -9.571 -6.261 5.593 1.00 0.40 C ATOM 230 CG GLN A 16 -9.571 -7.773 5.757 1.00 0.73 C ATOM 231 CD GLN A 16 -8.392 -8.278 6.565 1.00 0.69 C ATOM 232 OE1 GLN A 16 -7.884 -7.588 7.451 1.00 1.44 O ATOM 233 NE2 GLN A 16 -7.959 -9.491 6.273 1.00 1.35 N ATOM 0 H GLN A 16 -9.347 -3.876 4.389 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.485 -6.076 5.120 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.503 -5.800 6.578 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.524 -5.953 5.162 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.497 -8.081 6.243 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.557 -8.240 4.772 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -8.409 -10.028 5.532 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.175 -9.891 6.789 1.00 1.35 H new ATOM 240 N GLU A 17 -7.625 -7.029 2.833 1.00 0.24 N ATOM 241 CA GLU A 17 -7.631 -7.531 1.463 1.00 0.25 C ATOM 242 C GLU A 17 -8.919 -8.291 1.165 1.00 0.30 C ATOM 243 O GLU A 17 -9.354 -9.138 1.945 1.00 0.36 O ATOM 244 CB GLU A 17 -6.407 -8.421 1.216 1.00 0.28 C ATOM 245 CG GLU A 17 -6.346 -9.654 2.100 1.00 0.35 C ATOM 246 CD GLU A 17 -4.961 -10.264 2.152 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.054 -9.661 2.762 1.00 1.23 O ATOM 248 OE2 GLU A 17 -4.769 -11.343 1.556 1.00 0.86 O ATOM 0 H GLU A 17 -6.833 -7.343 3.394 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.582 -6.678 0.787 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.405 -8.735 0.172 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.504 -7.830 1.373 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.661 -9.389 3.109 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.053 -10.397 1.731 1.00 0.35 H new ATOM 253 N LYS A 18 -9.535 -7.964 0.041 1.00 0.41 N ATOM 254 CA LYS A 18 -10.795 -8.579 -0.337 1.00 0.51 C ATOM 255 C LYS A 18 -10.524 -9.798 -1.204 1.00 0.55 C ATOM 256 O LYS A 18 -11.079 -10.873 -0.983 1.00 0.68 O ATOM 257 CB LYS A 18 -11.686 -7.585 -1.094 1.00 0.64 C ATOM 258 CG LYS A 18 -12.015 -6.314 -0.312 1.00 0.96 C ATOM 259 CD LYS A 18 -12.839 -5.330 -1.139 1.00 1.03 C ATOM 260 CE LYS A 18 -12.029 -4.667 -2.255 1.00 1.00 C ATOM 261 NZ LYS A 18 -11.629 -5.622 -3.328 1.00 1.48 N ATOM 0 H LYS A 18 -9.183 -7.276 -0.625 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.320 -8.883 0.569 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.191 -7.307 -2.025 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.617 -8.083 -1.364 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.564 -6.577 0.592 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -11.089 -5.834 0.006 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.690 -5.853 -1.576 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.242 -4.559 -0.482 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -12.617 -3.861 -2.694 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.135 -4.213 -1.828 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.575 -5.120 -4.237 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -10.699 -6.029 -3.102 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -12.333 -6.384 -3.395 1.00 1.48 H new ATOM 271 N SER A 19 -9.643 -9.625 -2.175 1.00 0.60 N ATOM 272 CA SER A 19 -9.267 -10.697 -3.072 1.00 0.70 C ATOM 273 C SER A 19 -7.744 -10.808 -3.107 1.00 0.63 C ATOM 274 O SER A 19 -7.056 -9.896 -2.643 1.00 0.52 O ATOM 275 CB SER A 19 -9.851 -10.439 -4.468 1.00 0.85 C ATOM 276 OG SER A 19 -9.527 -9.141 -4.939 1.00 1.32 O ATOM 0 H SER A 19 -9.172 -8.740 -2.361 1.00 0.60 H new ATOM 0 HA SER A 19 -9.672 -11.645 -2.718 1.00 0.70 H new ATOM 0 HB2 SER A 19 -9.470 -11.185 -5.166 1.00 0.85 H new ATOM 0 HB3 SER A 19 -10.934 -10.555 -4.437 1.00 0.85 H new ATOM 0 HG SER A 19 -9.544 -8.508 -4.191 1.00 1.32 H new ATOM 281 N PRO A 20 -7.200 -11.920 -3.634 1.00 0.75 N ATOM 282 CA PRO A 20 -5.747 -12.179 -3.659 1.00 0.76 C ATOM 283 C PRO A 20 -4.919 -11.070 -4.320 1.00 0.63 C ATOM 284 O PRO A 20 -3.697 -11.053 -4.195 1.00 0.67 O ATOM 285 CB PRO A 20 -5.648 -13.471 -4.473 1.00 0.95 C ATOM 286 CG PRO A 20 -6.939 -14.151 -4.220 1.00 1.06 C ATOM 287 CD PRO A 20 -7.951 -13.049 -4.221 1.00 0.94 C ATOM 0 HA PRO A 20 -5.341 -12.237 -2.649 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -5.506 -13.265 -5.534 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -4.805 -14.082 -4.151 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -7.156 -14.890 -4.992 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -6.929 -14.679 -3.267 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -8.302 -12.822 -5.228 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.829 -13.304 -3.627 1.00 0.94 H new ATOM 292 N ALA A 21 -5.573 -10.146 -5.014 1.00 0.54 N ATOM 293 CA ALA A 21 -4.866 -9.042 -5.656 1.00 0.43 C ATOM 294 C ALA A 21 -4.545 -7.941 -4.651 1.00 0.29 C ATOM 295 O ALA A 21 -3.602 -7.173 -4.839 1.00 0.25 O ATOM 296 CB ALA A 21 -5.673 -8.479 -6.815 1.00 0.47 C ATOM 0 H ALA A 21 -6.584 -10.138 -5.147 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.928 -9.434 -6.048 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -5.124 -7.658 -7.276 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.843 -9.262 -7.554 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.632 -8.113 -6.447 1.00 0.47 H new ATOM 302 N GLU A 22 -5.317 -7.875 -3.574 1.00 0.28 N ATOM 303 CA GLU A 22 -5.110 -6.854 -2.552 1.00 0.22 C ATOM 304 C GLU A 22 -4.252 -7.395 -1.412 1.00 0.20 C ATOM 305 O GLU A 22 -4.120 -8.608 -1.242 1.00 0.25 O ATOM 306 CB GLU A 22 -6.444 -6.350 -1.975 1.00 0.26 C ATOM 307 CG GLU A 22 -7.320 -5.598 -2.967 1.00 0.35 C ATOM 308 CD GLU A 22 -8.219 -6.513 -3.765 1.00 0.92 C ATOM 309 OE1 GLU A 22 -9.131 -7.126 -3.163 1.00 1.41 O ATOM 310 OE2 GLU A 22 -8.027 -6.620 -4.992 1.00 1.28 O ATOM 0 H GLU A 22 -6.090 -8.513 -3.385 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.598 -6.022 -3.035 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -7.003 -7.203 -1.590 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.235 -5.697 -1.128 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.932 -4.874 -2.429 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.685 -5.033 -3.650 1.00 0.35 H new ATOM 315 N VAL A 23 -3.663 -6.489 -0.643 1.00 0.16 N ATOM 316 CA VAL A 23 -2.962 -6.859 0.576 1.00 0.17 C ATOM 317 C VAL A 23 -3.575 -6.146 1.769 1.00 0.16 C ATOM 318 O VAL A 23 -4.225 -5.109 1.620 1.00 0.21 O ATOM 319 CB VAL A 23 -1.450 -6.541 0.520 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.713 -7.552 -0.341 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.210 -5.128 0.012 1.00 0.20 C ATOM 0 H VAL A 23 -3.658 -5.489 -0.844 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.069 -7.939 0.680 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.057 -6.609 1.534 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.349 -7.305 -0.364 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -0.845 -8.550 0.076 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.113 -7.527 -1.355 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.139 -4.929 -0.018 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.626 -5.026 -0.990 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.693 -4.414 0.680 1.00 0.20 H new ATOM 331 N THR A 24 -3.381 -6.712 2.940 1.00 0.18 N ATOM 332 CA THR A 24 -3.896 -6.127 4.162 1.00 0.20 C ATOM 333 C THR A 24 -2.851 -5.221 4.804 1.00 0.25 C ATOM 334 O THR A 24 -1.707 -5.629 5.010 1.00 0.36 O ATOM 335 CB THR A 24 -4.322 -7.224 5.155 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.319 -8.059 4.555 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.862 -6.633 6.444 1.00 0.29 C ATOM 0 H THR A 24 -2.867 -7.583 3.074 1.00 0.18 H new ATOM 0 HA THR A 24 -4.771 -5.529 3.907 1.00 0.20 H new ATOM 0 HB THR A 24 -3.439 -7.815 5.399 1.00 0.26 H new ATOM 0 HG1 THR A 24 -4.884 -8.756 4.021 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.152 -7.438 7.120 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.091 -6.023 6.916 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.731 -6.013 6.224 1.00 0.29 H new ATOM 345 N MET A 25 -3.251 -3.992 5.105 1.00 0.24 N ATOM 346 CA MET A 25 -2.371 -3.032 5.756 1.00 0.28 C ATOM 347 C MET A 25 -3.133 -2.322 6.864 1.00 0.21 C ATOM 348 O MET A 25 -4.336 -2.087 6.744 1.00 0.28 O ATOM 349 CB MET A 25 -1.827 -2.003 4.752 1.00 0.37 C ATOM 350 CG MET A 25 -2.888 -1.072 4.186 1.00 0.38 C ATOM 351 SD MET A 25 -2.202 0.184 3.086 1.00 0.60 S ATOM 352 CE MET A 25 -3.634 1.225 2.797 1.00 1.10 C ATOM 0 H MET A 25 -4.186 -3.636 4.907 1.00 0.24 H new ATOM 0 HA MET A 25 -1.522 -3.571 6.176 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.057 -1.406 5.240 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.346 -2.532 3.929 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.628 -1.660 3.642 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.411 -0.582 5.008 1.00 0.38 H new ATOM 0 HE1 MET A 25 -3.520 1.745 1.846 1.00 1.10 H new ATOM 0 HE2 MET A 25 -4.532 0.608 2.768 1.00 1.10 H new ATOM 0 HE3 MET A 25 -3.721 1.955 3.602 1.00 1.10 H new ATOM 360 N LYS A 26 -2.442 -1.993 7.939 1.00 0.24 N ATOM 361 CA LYS A 26 -3.090 -1.355 9.079 1.00 0.24 C ATOM 362 C LYS A 26 -2.616 0.076 9.245 1.00 0.14 C ATOM 363 O LYS A 26 -1.511 0.432 8.832 1.00 0.17 O ATOM 364 CB LYS A 26 -2.862 -2.138 10.390 1.00 0.42 C ATOM 365 CG LYS A 26 -3.566 -3.486 10.441 1.00 0.72 C ATOM 366 CD LYS A 26 -2.848 -4.537 9.610 1.00 0.82 C ATOM 367 CE LYS A 26 -3.608 -5.851 9.597 1.00 1.86 C ATOM 368 NZ LYS A 26 -3.817 -6.402 10.962 1.00 2.97 N ATOM 0 H LYS A 26 -1.441 -2.153 8.051 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.160 -1.354 8.870 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.792 -2.294 10.526 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -3.204 -1.530 11.228 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -3.629 -3.823 11.476 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -4.588 -3.375 10.080 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -2.728 -4.175 8.589 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.847 -4.698 10.011 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -4.575 -5.703 9.117 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -3.061 -6.577 8.995 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -4.186 -7.372 10.892 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -2.912 -6.412 11.475 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -4.500 -5.808 11.475 1.00 2.97 H new ATOM 378 N LYS A 27 -3.474 0.891 9.842 1.00 0.17 N ATOM 379 CA LYS A 27 -3.149 2.276 10.151 1.00 0.21 C ATOM 380 C LYS A 27 -1.894 2.339 11.017 1.00 0.18 C ATOM 381 O LYS A 27 -1.830 1.724 12.084 1.00 0.24 O ATOM 382 CB LYS A 27 -4.343 2.933 10.867 1.00 0.34 C ATOM 383 CG LYS A 27 -4.009 4.193 11.660 1.00 0.76 C ATOM 384 CD LYS A 27 -3.592 5.351 10.772 1.00 1.95 C ATOM 385 CE LYS A 27 -3.393 6.616 11.589 1.00 2.75 C ATOM 386 NZ LYS A 27 -3.086 7.795 10.739 1.00 3.98 N ATOM 0 H LYS A 27 -4.413 0.611 10.125 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.950 2.820 9.228 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -5.101 3.181 10.124 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.787 2.203 11.544 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.877 4.487 12.250 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -3.206 3.972 12.363 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.668 5.101 10.251 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.352 5.522 10.009 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -4.293 6.815 12.171 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.581 6.462 12.300 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -2.959 8.633 11.341 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -2.213 7.618 10.202 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -3.871 7.960 10.077 1.00 3.98 H new ATOM 396 N GLY A 28 -0.901 3.072 10.543 1.00 0.21 N ATOM 397 CA GLY A 28 0.358 3.161 11.259 1.00 0.26 C ATOM 398 C GLY A 28 1.408 2.223 10.694 1.00 0.25 C ATOM 399 O GLY A 28 2.192 1.635 11.444 1.00 0.40 O ATOM 0 H GLY A 28 -0.941 3.608 9.676 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.727 4.186 11.215 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.193 2.927 12.311 1.00 0.26 H new ATOM 403 N ASP A 29 1.416 2.066 9.375 1.00 0.23 N ATOM 404 CA ASP A 29 2.406 1.234 8.708 1.00 0.24 C ATOM 405 C ASP A 29 3.027 2.001 7.555 1.00 0.20 C ATOM 406 O ASP A 29 2.411 2.924 7.011 1.00 0.20 O ATOM 407 CB ASP A 29 1.772 -0.053 8.173 1.00 0.29 C ATOM 408 CG ASP A 29 2.617 -1.277 8.466 1.00 0.66 C ATOM 409 OD1 ASP A 29 3.652 -1.461 7.790 1.00 1.08 O ATOM 410 OD2 ASP A 29 2.250 -2.064 9.363 1.00 1.39 O ATOM 0 H ASP A 29 0.745 2.507 8.746 1.00 0.23 H new ATOM 0 HA ASP A 29 3.173 0.969 9.436 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.785 -0.181 8.618 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.627 0.036 7.096 1.00 0.29 H new ATOM 414 N ILE A 30 4.245 1.634 7.192 1.00 0.22 N ATOM 415 CA ILE A 30 4.918 2.247 6.060 1.00 0.20 C ATOM 416 C ILE A 30 4.861 1.307 4.860 1.00 0.21 C ATOM 417 O ILE A 30 5.463 0.233 4.860 1.00 0.28 O ATOM 418 CB ILE A 30 6.399 2.620 6.379 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.496 3.900 7.228 1.00 0.31 C ATOM 420 CG2 ILE A 30 7.201 2.802 5.098 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.829 3.809 8.583 1.00 0.28 C ATOM 0 H ILE A 30 4.788 0.913 7.666 1.00 0.22 H new ATOM 0 HA ILE A 30 4.396 3.176 5.831 1.00 0.20 H new ATOM 0 HB ILE A 30 6.816 1.793 6.953 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.548 4.146 7.371 1.00 0.31 H new ATOM 0 HG13 ILE A 30 6.049 4.724 6.672 1.00 0.31 H new ATOM 0 HG21 ILE A 30 8.230 3.062 5.347 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.189 1.874 4.526 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.759 3.601 4.502 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.947 4.755 9.111 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.768 3.596 8.453 1.00 0.28 H new ATOM 0 HD13 ILE A 30 6.291 3.010 9.163 1.00 0.28 H new ATOM 432 N LEU A 31 4.106 1.711 3.853 1.00 0.18 N ATOM 433 CA LEU A 31 3.944 0.918 2.647 1.00 0.25 C ATOM 434 C LEU A 31 4.957 1.346 1.598 1.00 0.17 C ATOM 435 O LEU A 31 5.364 2.505 1.552 1.00 0.17 O ATOM 436 CB LEU A 31 2.527 1.067 2.086 1.00 0.40 C ATOM 437 CG LEU A 31 1.454 0.161 2.697 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.725 -1.284 2.331 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.376 0.330 4.209 1.00 0.38 C ATOM 0 H LEU A 31 3.591 2.592 3.848 1.00 0.18 H new ATOM 0 HA LEU A 31 4.111 -0.128 2.903 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.215 2.103 2.217 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.563 0.879 1.013 1.00 0.40 H new ATOM 0 HG LEU A 31 0.488 0.454 2.286 1.00 0.30 H new ATOM 0 HD11 LEU A 31 0.957 -1.921 2.770 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.711 -1.393 1.247 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.702 -1.579 2.713 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.604 -0.328 4.609 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.338 0.074 4.654 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.130 1.365 4.447 1.00 0.38 H new ATOM 450 N THR A 32 5.369 0.407 0.768 1.00 0.18 N ATOM 451 CA THR A 32 6.296 0.695 -0.311 1.00 0.17 C ATOM 452 C THR A 32 5.568 0.693 -1.649 1.00 0.15 C ATOM 453 O THR A 32 4.932 -0.293 -2.005 1.00 0.23 O ATOM 454 CB THR A 32 7.432 -0.337 -0.342 1.00 0.24 C ATOM 455 OG1 THR A 32 8.066 -0.380 0.943 1.00 0.37 O ATOM 456 CG2 THR A 32 8.451 0.016 -1.415 1.00 0.27 C ATOM 0 H THR A 32 5.074 -0.568 0.821 1.00 0.18 H new ATOM 0 HA THR A 32 6.723 1.683 -0.135 1.00 0.17 H new ATOM 0 HB THR A 32 7.015 -1.316 -0.579 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.791 -1.039 0.928 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.247 -0.728 -1.420 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.963 0.031 -2.389 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.874 0.999 -1.206 1.00 0.27 H new ATOM 464 N LEU A 33 5.658 1.796 -2.381 1.00 0.15 N ATOM 465 CA LEU A 33 4.962 1.917 -3.654 1.00 0.17 C ATOM 466 C LEU A 33 5.668 1.143 -4.751 1.00 0.18 C ATOM 467 O LEU A 33 6.871 1.291 -4.971 1.00 0.26 O ATOM 468 CB LEU A 33 4.803 3.378 -4.061 1.00 0.22 C ATOM 469 CG LEU A 33 3.530 4.051 -3.552 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.518 5.518 -3.936 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.302 3.347 -4.107 1.00 0.23 C ATOM 0 H LEU A 33 6.204 2.616 -2.116 1.00 0.15 H new ATOM 0 HA LEU A 33 3.970 1.486 -3.517 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.664 3.938 -3.696 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.820 3.441 -5.149 1.00 0.22 H new ATOM 0 HG LEU A 33 3.510 3.978 -2.465 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.604 5.983 -3.566 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.382 6.016 -3.497 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.558 5.610 -5.021 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.402 3.838 -3.736 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.317 3.393 -5.196 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.305 2.305 -3.788 1.00 0.23 H new ATOM 482 N LEU A 34 4.900 0.311 -5.425 1.00 0.17 N ATOM 483 CA LEU A 34 5.391 -0.489 -6.528 1.00 0.18 C ATOM 484 C LEU A 34 4.840 0.054 -7.840 1.00 0.21 C ATOM 485 O LEU A 34 5.529 0.073 -8.860 1.00 0.27 O ATOM 486 CB LEU A 34 4.943 -1.938 -6.342 1.00 0.18 C ATOM 487 CG LEU A 34 5.204 -2.534 -4.959 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.602 -3.924 -4.874 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.697 -2.571 -4.650 1.00 0.20 C ATOM 0 H LEU A 34 3.911 0.170 -5.221 1.00 0.17 H new ATOM 0 HA LEU A 34 6.480 -0.446 -6.552 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.875 -1.999 -6.549 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.448 -2.555 -7.086 1.00 0.18 H new ATOM 0 HG LEU A 34 4.729 -1.898 -4.212 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.792 -4.343 -3.886 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.527 -3.866 -5.043 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.054 -4.563 -5.632 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.853 -3.000 -3.660 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.208 -3.182 -5.395 1.00 0.20 H new ATOM 0 HD23 LEU A 34 7.099 -1.558 -4.674 1.00 0.20 H new ATOM 500 N ASN A 35 3.588 0.493 -7.793 1.00 0.24 N ATOM 501 CA ASN A 35 2.905 1.029 -8.965 1.00 0.27 C ATOM 502 C ASN A 35 1.799 1.979 -8.521 1.00 0.22 C ATOM 503 O ASN A 35 1.030 1.658 -7.612 1.00 0.25 O ATOM 504 CB ASN A 35 2.305 -0.110 -9.796 1.00 0.35 C ATOM 505 CG ASN A 35 1.726 0.368 -11.115 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.574 0.795 -11.184 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.514 0.273 -12.174 1.00 0.82 N ATOM 0 H ASN A 35 3.020 0.488 -6.946 1.00 0.24 H new ATOM 0 HA ASN A 35 3.625 1.570 -9.578 1.00 0.27 H new ATOM 0 HB2 ASN A 35 3.075 -0.856 -9.991 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.523 -0.603 -9.218 1.00 0.35 H new ATOM 0 HD21 ASN A 35 2.172 0.559 -13.091 1.00 0.82 H new ATOM 0 HD22 ASN A 35 3.463 -0.087 -12.073 1.00 0.82 H new ATOM 513 N SER A 36 1.717 3.141 -9.153 1.00 0.23 N ATOM 514 CA SER A 36 0.739 4.145 -8.772 1.00 0.22 C ATOM 515 C SER A 36 0.123 4.806 -10.003 1.00 0.26 C ATOM 516 O SER A 36 -0.298 5.963 -9.953 1.00 0.31 O ATOM 517 CB SER A 36 1.402 5.194 -7.873 1.00 0.29 C ATOM 518 OG SER A 36 2.579 5.712 -8.472 1.00 0.64 O ATOM 0 H SER A 36 2.317 3.410 -9.932 1.00 0.23 H new ATOM 0 HA SER A 36 -0.065 3.657 -8.221 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.701 6.006 -7.680 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.647 4.748 -6.909 1.00 0.29 H new ATOM 0 HG SER A 36 2.981 6.380 -7.879 1.00 0.64 H new ATOM 523 N THR A 37 0.043 4.062 -11.106 1.00 0.28 N ATOM 524 CA THR A 37 -0.522 4.598 -12.342 1.00 0.35 C ATOM 525 C THR A 37 -2.049 4.700 -12.246 1.00 0.30 C ATOM 526 O THR A 37 -2.707 5.259 -13.129 1.00 0.36 O ATOM 527 CB THR A 37 -0.124 3.740 -13.570 1.00 0.44 C ATOM 528 OG1 THR A 37 -0.428 4.436 -14.787 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.840 2.394 -13.566 1.00 0.46 C ATOM 0 H THR A 37 0.360 3.094 -11.168 1.00 0.28 H new ATOM 0 HA THR A 37 -0.110 5.598 -12.478 1.00 0.35 H new ATOM 0 HB THR A 37 0.950 3.562 -13.509 1.00 0.44 H new ATOM 0 HG1 THR A 37 -1.227 4.988 -14.657 1.00 0.54 H new ATOM 0 HG21 THR A 37 -0.538 1.818 -14.441 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.577 1.845 -12.662 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.918 2.555 -13.592 1.00 0.46 H new ATOM 537 N ASN A 38 -2.593 4.163 -11.165 1.00 0.25 N ATOM 538 CA ASN A 38 -4.021 4.218 -10.894 1.00 0.25 C ATOM 539 C ASN A 38 -4.253 5.242 -9.783 1.00 0.27 C ATOM 540 O ASN A 38 -3.375 5.454 -8.957 1.00 0.39 O ATOM 541 CB ASN A 38 -4.512 2.821 -10.480 1.00 0.30 C ATOM 542 CG ASN A 38 -6.028 2.688 -10.391 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.742 3.643 -10.092 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.531 1.487 -10.628 1.00 0.32 N ATOM 0 H ASN A 38 -2.055 3.675 -10.449 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.580 4.520 -11.780 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -4.137 2.090 -11.196 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -4.080 2.569 -9.512 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.537 1.334 -10.565 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.912 0.714 -10.874 1.00 0.32 H new ATOM 550 N LYS A 39 -5.408 5.891 -9.769 1.00 0.26 N ATOM 551 CA LYS A 39 -5.669 6.933 -8.781 1.00 0.32 C ATOM 552 C LYS A 39 -6.541 6.417 -7.640 1.00 0.29 C ATOM 553 O LYS A 39 -6.695 7.090 -6.619 1.00 0.38 O ATOM 554 CB LYS A 39 -6.323 8.171 -9.420 1.00 0.47 C ATOM 555 CG LYS A 39 -7.726 7.938 -9.989 1.00 1.09 C ATOM 556 CD LYS A 39 -7.699 7.143 -11.287 1.00 1.58 C ATOM 557 CE LYS A 39 -6.905 7.865 -12.363 1.00 2.48 C ATOM 558 NZ LYS A 39 -6.897 7.112 -13.642 1.00 3.29 N ATOM 0 H LYS A 39 -6.173 5.719 -10.422 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.702 7.226 -8.373 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.377 8.962 -8.672 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.678 8.532 -10.221 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -8.330 7.407 -9.253 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.209 8.899 -10.164 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -7.260 6.162 -11.105 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -8.719 6.977 -11.635 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -7.331 8.855 -12.527 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -5.880 8.012 -12.021 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -6.345 7.637 -14.350 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -6.467 6.177 -13.492 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -7.873 6.994 -13.981 1.00 3.29 H new ATOM 568 N ASP A 40 -7.125 5.236 -7.810 1.00 0.25 N ATOM 569 CA ASP A 40 -7.956 4.649 -6.762 1.00 0.26 C ATOM 570 C ASP A 40 -7.256 3.476 -6.100 1.00 0.19 C ATOM 571 O ASP A 40 -7.494 3.181 -4.929 1.00 0.21 O ATOM 572 CB ASP A 40 -9.311 4.189 -7.308 1.00 0.33 C ATOM 573 CG ASP A 40 -10.243 5.343 -7.598 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.615 6.062 -6.644 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.614 5.532 -8.776 1.00 1.47 O ATOM 0 H ASP A 40 -7.041 4.670 -8.654 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.125 5.430 -6.020 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.155 3.615 -8.221 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.781 3.520 -6.587 1.00 0.33 H new ATOM 579 N TRP A 41 -6.382 2.816 -6.844 1.00 0.15 N ATOM 580 CA TRP A 41 -5.688 1.645 -6.334 1.00 0.13 C ATOM 581 C TRP A 41 -4.187 1.768 -6.547 1.00 0.12 C ATOM 582 O TRP A 41 -3.728 2.021 -7.659 1.00 0.15 O ATOM 583 CB TRP A 41 -6.207 0.374 -7.010 1.00 0.16 C ATOM 584 CG TRP A 41 -7.653 0.095 -6.735 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.722 0.489 -7.487 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.192 -0.636 -5.625 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.889 0.046 -6.915 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.591 -0.645 -5.773 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.628 -1.284 -4.525 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.431 -1.277 -4.861 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.463 -1.909 -3.620 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.851 -1.902 -3.792 1.00 0.26 C ATOM 0 H TRP A 41 -6.137 3.071 -7.801 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.883 1.581 -5.264 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.061 0.460 -8.087 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.612 -0.475 -6.674 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.659 1.065 -8.398 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.827 0.206 -7.283 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.557 -1.296 -4.384 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.503 -1.274 -4.993 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.037 -2.412 -2.765 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.477 -2.400 -3.066 1.00 0.26 H new ATOM 602 N TRP A 42 -3.432 1.589 -5.476 1.00 0.10 N ATOM 603 CA TRP A 42 -1.979 1.648 -5.538 1.00 0.11 C ATOM 604 C TRP A 42 -1.383 0.297 -5.171 1.00 0.12 C ATOM 605 O TRP A 42 -1.781 -0.323 -4.184 1.00 0.17 O ATOM 606 CB TRP A 42 -1.433 2.750 -4.613 1.00 0.12 C ATOM 607 CG TRP A 42 -1.518 4.124 -5.213 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.110 4.449 -6.392 1.00 0.13 C ATOM 609 CD2 TRP A 42 -0.990 5.350 -4.679 1.00 0.16 C ATOM 610 NE1 TRP A 42 -1.984 5.791 -6.634 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.304 6.367 -5.599 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.288 5.694 -3.521 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -0.941 7.694 -5.398 1.00 0.24 C ATOM 614 CZ3 TRP A 42 0.075 7.019 -3.325 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.255 8.001 -4.259 1.00 0.26 C ATOM 0 H TRP A 42 -3.804 1.400 -4.545 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.688 1.893 -6.560 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -1.988 2.736 -3.675 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.393 2.530 -4.372 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.609 3.749 -7.045 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.340 6.281 -7.454 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.032 4.941 -2.790 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.194 8.457 -6.120 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.622 7.294 -2.435 1.00 0.24 H new ATOM 0 HH2 TRP A 42 0.038 9.024 -4.077 1.00 0.26 H new ATOM 625 N LYS A 43 -0.448 -0.168 -5.985 1.00 0.14 N ATOM 626 CA LYS A 43 0.224 -1.433 -5.731 1.00 0.17 C ATOM 627 C LYS A 43 1.385 -1.192 -4.782 1.00 0.13 C ATOM 628 O LYS A 43 2.298 -0.432 -5.097 1.00 0.16 O ATOM 629 CB LYS A 43 0.735 -2.038 -7.042 1.00 0.27 C ATOM 630 CG LYS A 43 1.245 -3.469 -6.907 1.00 0.29 C ATOM 631 CD LYS A 43 1.883 -3.947 -8.204 1.00 0.47 C ATOM 632 CE LYS A 43 2.174 -5.445 -8.191 1.00 0.94 C ATOM 633 NZ LYS A 43 2.960 -5.866 -7.005 1.00 1.75 N ATOM 0 H LYS A 43 -0.137 0.313 -6.829 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.480 -2.134 -5.282 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.069 -2.018 -7.778 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.538 -1.412 -7.430 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.973 -3.524 -6.098 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.420 -4.129 -6.639 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.221 -3.715 -9.038 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.811 -3.401 -8.372 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.233 -5.994 -8.211 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.719 -5.713 -9.096 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 3.129 -6.891 -7.047 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.871 -5.365 -6.997 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 2.431 -5.637 -6.139 1.00 1.75 H new ATOM 643 N VAL A 44 1.343 -1.821 -3.622 1.00 0.13 N ATOM 644 CA VAL A 44 2.337 -1.591 -2.589 1.00 0.12 C ATOM 645 C VAL A 44 2.837 -2.897 -1.983 1.00 0.12 C ATOM 646 O VAL A 44 2.254 -3.962 -2.189 1.00 0.16 O ATOM 647 CB VAL A 44 1.772 -0.708 -1.456 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.506 0.708 -1.943 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.500 -1.321 -0.892 1.00 0.17 C ATOM 0 H VAL A 44 0.625 -2.500 -3.370 1.00 0.13 H new ATOM 0 HA VAL A 44 3.169 -1.080 -3.073 1.00 0.12 H new ATOM 0 HB VAL A 44 2.520 -0.657 -0.664 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.109 1.306 -1.123 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.436 1.151 -2.298 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.782 0.683 -2.758 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.113 -0.687 -0.094 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.246 -1.404 -1.683 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.719 -2.312 -0.494 1.00 0.17 H new ATOM 659 N GLU A 45 3.932 -2.795 -1.246 1.00 0.16 N ATOM 660 CA GLU A 45 4.506 -3.928 -0.536 1.00 0.24 C ATOM 661 C GLU A 45 4.493 -3.673 0.970 1.00 0.25 C ATOM 662 O GLU A 45 4.984 -2.641 1.437 1.00 0.27 O ATOM 663 CB GLU A 45 5.946 -4.169 -1.017 1.00 0.39 C ATOM 664 CG GLU A 45 6.671 -5.290 -0.281 1.00 0.58 C ATOM 665 CD GLU A 45 8.054 -5.559 -0.843 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.958 -4.724 -0.623 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.244 -6.603 -1.502 1.00 0.94 O ATOM 0 H GLU A 45 4.448 -1.924 -1.123 1.00 0.16 H new ATOM 0 HA GLU A 45 3.906 -4.814 -0.744 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.927 -4.401 -2.082 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.515 -3.246 -0.902 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.756 -5.031 0.774 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.076 -6.201 -0.339 1.00 0.58 H new ATOM 672 N VAL A 46 3.909 -4.604 1.721 1.00 0.29 N ATOM 673 CA VAL A 46 3.926 -4.539 3.179 1.00 0.36 C ATOM 674 C VAL A 46 4.758 -5.668 3.737 1.00 0.47 C ATOM 675 O VAL A 46 4.330 -6.820 3.700 1.00 0.62 O ATOM 676 CB VAL A 46 2.535 -4.654 3.834 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.244 -3.431 4.686 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.452 -4.885 2.798 1.00 0.40 C ATOM 0 H VAL A 46 3.417 -5.414 1.342 1.00 0.29 H new ATOM 0 HA VAL A 46 4.337 -3.556 3.411 1.00 0.36 H new ATOM 0 HB VAL A 46 2.539 -5.525 4.489 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.258 -3.530 5.140 1.00 0.42 H new ATOM 0 HG12 VAL A 46 2.997 -3.346 5.469 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.267 -2.538 4.061 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.484 -4.961 3.294 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.435 -4.051 2.097 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.657 -5.809 2.258 1.00 0.40 H new ATOM 688 N ASN A 47 5.934 -5.325 4.244 1.00 0.64 N ATOM 689 CA ASN A 47 6.849 -6.284 4.877 1.00 0.80 C ATOM 690 C ASN A 47 7.441 -7.272 3.866 1.00 0.79 C ATOM 691 O ASN A 47 8.656 -7.471 3.814 1.00 1.08 O ATOM 692 CB ASN A 47 6.146 -7.048 6.012 1.00 0.94 C ATOM 693 CG ASN A 47 5.673 -6.144 7.138 1.00 1.34 C ATOM 694 OD1 ASN A 47 6.418 -5.861 8.080 1.00 2.23 O ATOM 695 ND2 ASN A 47 4.425 -5.697 7.055 1.00 1.20 N ATOM 0 H ASN A 47 6.289 -4.369 4.231 1.00 0.64 H new ATOM 0 HA ASN A 47 7.672 -5.705 5.295 1.00 0.80 H new ATOM 0 HB2 ASN A 47 5.291 -7.587 5.604 1.00 0.94 H new ATOM 0 HB3 ASN A 47 6.829 -7.795 6.417 1.00 0.94 H new ATOM 0 HD21 ASN A 47 4.049 -5.095 7.788 1.00 1.20 H new ATOM 0 HD22 ASN A 47 3.843 -5.955 6.258 1.00 1.20 H new ATOM 701 N ASP A 48 6.573 -7.892 3.081 1.00 0.75 N ATOM 702 CA ASP A 48 6.955 -8.897 2.106 1.00 0.75 C ATOM 703 C ASP A 48 5.832 -9.141 1.107 1.00 0.61 C ATOM 704 O ASP A 48 6.062 -9.692 0.032 1.00 0.73 O ATOM 705 CB ASP A 48 7.298 -10.222 2.782 1.00 0.89 C ATOM 706 CG ASP A 48 6.268 -10.666 3.797 1.00 1.66 C ATOM 707 OD1 ASP A 48 6.368 -10.261 4.973 1.00 2.20 O ATOM 708 OD2 ASP A 48 5.359 -11.431 3.423 1.00 2.11 O ATOM 0 H ASP A 48 5.570 -7.707 3.105 1.00 0.75 H new ATOM 0 HA ASP A 48 7.834 -8.516 1.586 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.401 -10.994 2.019 1.00 0.89 H new ATOM 0 HB3 ASP A 48 8.266 -10.130 3.275 1.00 0.89 H new ATOM 712 N ARG A 49 4.616 -8.745 1.460 1.00 0.47 N ATOM 713 CA ARG A 49 3.468 -9.015 0.610 1.00 0.43 C ATOM 714 C ARG A 49 3.218 -7.852 -0.335 1.00 0.32 C ATOM 715 O ARG A 49 3.132 -6.703 0.094 1.00 0.35 O ATOM 716 CB ARG A 49 2.216 -9.284 1.450 1.00 0.55 C ATOM 717 CG ARG A 49 2.299 -10.519 2.343 1.00 0.70 C ATOM 718 CD ARG A 49 2.548 -11.794 1.548 1.00 0.82 C ATOM 719 NE ARG A 49 3.956 -11.965 1.182 1.00 1.03 N ATOM 720 CZ ARG A 49 4.371 -12.734 0.177 1.00 1.69 C ATOM 721 NH1 ARG A 49 3.496 -13.417 -0.551 1.00 2.15 N ATOM 722 NH2 ARG A 49 5.666 -12.826 -0.094 1.00 2.06 N ATOM 0 H ARG A 49 4.402 -8.241 2.320 1.00 0.47 H new ATOM 0 HA ARG A 49 3.689 -9.906 0.023 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.021 -8.413 2.075 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.363 -9.393 0.781 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.100 -10.385 3.070 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.371 -10.620 2.906 1.00 0.70 H new ATOM 0 HD2 ARG A 49 2.222 -12.653 2.135 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.941 -11.778 0.643 1.00 0.82 H new ATOM 0 HE ARG A 49 4.659 -11.467 1.728 1.00 1.03 H new ATOM 0 HH11 ARG A 49 2.500 -13.355 -0.342 1.00 2.15 H new ATOM 0 HH12 ARG A 49 3.820 -14.004 -1.319 1.00 2.15 H new ATOM 0 HH21 ARG A 49 6.342 -12.308 0.467 1.00 2.06 H new ATOM 0 HH22 ARG A 49 5.985 -13.415 -0.863 1.00 2.06 H new ATOM 733 N GLN A 50 3.096 -8.158 -1.613 1.00 0.29 N ATOM 734 CA GLN A 50 2.890 -7.139 -2.626 1.00 0.25 C ATOM 735 C GLN A 50 1.485 -7.253 -3.194 1.00 0.23 C ATOM 736 O GLN A 50 1.113 -8.290 -3.738 1.00 0.38 O ATOM 737 CB GLN A 50 3.914 -7.271 -3.758 1.00 0.36 C ATOM 738 CG GLN A 50 5.365 -7.267 -3.299 1.00 0.44 C ATOM 739 CD GLN A 50 6.324 -6.982 -4.428 1.00 0.65 C ATOM 740 OE1 GLN A 50 6.042 -7.272 -5.590 1.00 1.43 O ATOM 741 NE2 GLN A 50 7.472 -6.424 -4.097 1.00 1.40 N ATOM 0 H GLN A 50 3.136 -9.110 -1.976 1.00 0.29 H new ATOM 0 HA GLN A 50 3.019 -6.163 -2.157 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.720 -8.196 -4.300 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.766 -6.452 -4.462 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.494 -6.518 -2.518 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.606 -8.233 -2.856 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.667 -6.199 -3.121 1.00 1.40 H new ATOM 0 HE22 GLN A 50 8.165 -6.217 -4.817 1.00 1.40 H new ATOM 748 N GLY A 51 0.705 -6.195 -3.063 1.00 0.15 N ATOM 749 CA GLY A 51 -0.659 -6.216 -3.548 1.00 0.17 C ATOM 750 C GLY A 51 -1.208 -4.825 -3.747 1.00 0.18 C ATOM 751 O GLY A 51 -0.483 -3.848 -3.605 1.00 0.30 O ATOM 0 H GLY A 51 0.992 -5.318 -2.628 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.700 -6.761 -4.491 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.288 -6.756 -2.840 1.00 0.17 H new ATOM 755 N PHE A 52 -2.480 -4.733 -4.076 1.00 0.12 N ATOM 756 CA PHE A 52 -3.125 -3.448 -4.279 1.00 0.12 C ATOM 757 C PHE A 52 -3.843 -2.992 -3.022 1.00 0.12 C ATOM 758 O PHE A 52 -4.403 -3.804 -2.281 1.00 0.11 O ATOM 759 CB PHE A 52 -4.127 -3.525 -5.432 1.00 0.12 C ATOM 760 CG PHE A 52 -3.499 -3.577 -6.794 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.030 -4.773 -7.312 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.387 -2.427 -7.560 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.456 -4.823 -8.567 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.816 -2.469 -8.818 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.349 -3.669 -9.323 1.00 0.15 C ATOM 0 H PHE A 52 -3.093 -5.537 -4.210 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.346 -2.725 -4.523 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.750 -4.409 -5.298 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.788 -2.659 -5.382 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.114 -5.677 -6.727 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.750 -1.488 -7.169 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.091 -5.761 -8.958 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.735 -1.566 -9.406 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.902 -3.705 -10.305 1.00 0.15 H new ATOM 774 N VAL A 53 -3.794 -1.693 -2.779 1.00 0.13 N ATOM 775 CA VAL A 53 -4.567 -1.066 -1.724 1.00 0.15 C ATOM 776 C VAL A 53 -5.230 0.194 -2.265 1.00 0.14 C ATOM 777 O VAL A 53 -4.810 0.726 -3.293 1.00 0.13 O ATOM 778 CB VAL A 53 -3.693 -0.684 -0.508 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.011 -1.905 0.079 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.672 0.377 -0.892 1.00 0.16 C ATOM 0 H VAL A 53 -3.215 -1.043 -3.310 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.313 -1.788 -1.391 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.346 -0.267 0.259 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.403 -1.607 0.933 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.765 -2.622 0.403 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.374 -2.365 -0.677 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.067 0.632 -0.022 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.027 -0.008 -1.682 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.189 1.268 -1.248 1.00 0.16 H new ATOM 790 N PRO A 54 -6.284 0.674 -1.605 1.00 0.15 N ATOM 791 CA PRO A 54 -6.914 1.944 -1.959 1.00 0.13 C ATOM 792 C PRO A 54 -5.943 3.110 -1.804 1.00 0.12 C ATOM 793 O PRO A 54 -5.371 3.309 -0.733 1.00 0.12 O ATOM 794 CB PRO A 54 -8.058 2.076 -0.951 1.00 0.14 C ATOM 795 CG PRO A 54 -8.298 0.692 -0.457 1.00 0.18 C ATOM 796 CD PRO A 54 -6.962 0.015 -0.483 1.00 0.19 C ATOM 0 HA PRO A 54 -7.246 1.963 -2.997 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.789 2.746 -0.134 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -8.952 2.488 -1.420 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.712 0.702 0.551 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.014 0.169 -1.090 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.421 0.152 0.453 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.056 -1.059 -0.642 1.00 0.19 H new ATOM 801 N ALA A 55 -5.765 3.872 -2.873 1.00 0.13 N ATOM 802 CA ALA A 55 -4.881 5.033 -2.855 1.00 0.13 C ATOM 803 C ALA A 55 -5.377 6.072 -1.854 1.00 0.14 C ATOM 804 O ALA A 55 -4.597 6.840 -1.300 1.00 0.18 O ATOM 805 CB ALA A 55 -4.796 5.646 -4.241 1.00 0.15 C ATOM 0 H ALA A 55 -6.223 3.708 -3.770 1.00 0.13 H new ATOM 0 HA ALA A 55 -3.888 4.705 -2.549 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.134 6.511 -4.216 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.403 4.909 -4.941 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -5.790 5.958 -4.562 1.00 0.15 H new ATOM 811 N ALA A 56 -6.686 6.076 -1.617 1.00 0.12 N ATOM 812 CA ALA A 56 -7.300 7.010 -0.680 1.00 0.13 C ATOM 813 C ALA A 56 -7.058 6.582 0.764 1.00 0.13 C ATOM 814 O ALA A 56 -7.400 7.301 1.701 1.00 0.20 O ATOM 815 CB ALA A 56 -8.791 7.119 -0.955 1.00 0.16 C ATOM 0 H ALA A 56 -7.345 5.438 -2.064 1.00 0.12 H new ATOM 0 HA ALA A 56 -6.838 7.987 -0.822 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.241 7.819 -0.250 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -8.948 7.477 -1.972 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.255 6.139 -0.840 1.00 0.16 H new ATOM 821 N TYR A 57 -6.464 5.412 0.936 1.00 0.10 N ATOM 822 CA TYR A 57 -6.169 4.889 2.267 1.00 0.10 C ATOM 823 C TYR A 57 -4.697 5.070 2.578 1.00 0.12 C ATOM 824 O TYR A 57 -4.203 4.623 3.616 1.00 0.15 O ATOM 825 CB TYR A 57 -6.528 3.403 2.371 1.00 0.10 C ATOM 826 CG TYR A 57 -7.999 3.120 2.551 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.940 3.694 1.704 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.451 2.295 3.572 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.288 3.451 1.869 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.795 2.048 3.747 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.704 2.573 2.874 1.00 0.17 C ATOM 832 OH TYR A 57 -12.053 2.384 3.078 1.00 0.22 O ATOM 0 H TYR A 57 -6.175 4.803 0.171 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.772 5.443 2.986 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.182 2.896 1.470 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.983 2.970 3.210 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.611 4.340 0.904 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.736 1.839 4.241 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.013 3.933 1.230 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -10.129 1.439 4.574 1.00 0.15 H new ATOM 0 HH TYR A 57 -12.187 1.745 3.809 1.00 0.22 H new ATOM 841 N VAL A 58 -4.004 5.734 1.674 1.00 0.15 N ATOM 842 CA VAL A 58 -2.570 5.877 1.764 1.00 0.17 C ATOM 843 C VAL A 58 -2.162 7.317 1.448 1.00 0.23 C ATOM 844 O VAL A 58 -2.842 8.005 0.688 1.00 0.30 O ATOM 845 CB VAL A 58 -1.881 4.868 0.810 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.966 5.553 -0.187 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.119 3.822 1.604 1.00 0.19 C ATOM 0 H VAL A 58 -4.420 6.187 0.860 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.246 5.657 2.781 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.667 4.376 0.238 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.507 4.805 -0.833 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.545 6.250 -0.793 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.188 6.098 0.348 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.641 3.122 0.919 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.358 4.310 2.213 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.810 3.282 2.251 1.00 0.19 H new ATOM 857 N LYS A 59 -1.082 7.781 2.058 1.00 0.23 N ATOM 858 CA LYS A 59 -0.599 9.137 1.824 1.00 0.29 C ATOM 859 C LYS A 59 0.893 9.124 1.516 1.00 0.22 C ATOM 860 O LYS A 59 1.649 8.378 2.127 1.00 0.19 O ATOM 861 CB LYS A 59 -0.865 10.016 3.052 1.00 0.40 C ATOM 862 CG LYS A 59 -0.454 11.472 2.875 1.00 0.59 C ATOM 863 CD LYS A 59 -0.442 12.219 4.198 1.00 0.75 C ATOM 864 CE LYS A 59 0.678 11.738 5.108 1.00 0.83 C ATOM 865 NZ LYS A 59 0.705 12.485 6.391 1.00 1.14 N ATOM 0 H LYS A 59 -0.523 7.241 2.718 1.00 0.23 H new ATOM 0 HA LYS A 59 -1.134 9.549 0.968 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.928 9.976 3.291 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.331 9.600 3.906 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.537 11.518 2.423 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.142 11.963 2.186 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.326 13.287 4.012 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.401 12.086 4.700 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.551 10.674 5.309 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.635 11.854 4.599 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.482 12.129 6.984 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.851 13.497 6.201 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.199 12.353 6.888 1.00 1.14 H new ATOM 875 N LYS A 60 1.308 9.943 0.563 1.00 0.29 N ATOM 876 CA LYS A 60 2.719 10.060 0.219 1.00 0.28 C ATOM 877 C LYS A 60 3.548 10.522 1.410 1.00 0.28 C ATOM 878 O LYS A 60 3.252 11.551 2.018 1.00 0.32 O ATOM 879 CB LYS A 60 2.909 11.057 -0.917 1.00 0.35 C ATOM 880 CG LYS A 60 2.357 10.568 -2.237 1.00 0.65 C ATOM 881 CD LYS A 60 3.043 9.283 -2.676 1.00 0.52 C ATOM 882 CE LYS A 60 4.571 9.421 -2.684 1.00 1.02 C ATOM 883 NZ LYS A 60 5.055 10.505 -3.582 1.00 1.62 N ATOM 0 H LYS A 60 0.689 10.538 0.013 1.00 0.29 H new ATOM 0 HA LYS A 60 3.057 9.070 -0.088 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.423 11.996 -0.653 1.00 0.35 H new ATOM 0 HB3 LYS A 60 3.972 11.270 -1.031 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.284 10.398 -2.145 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.494 11.336 -2.999 1.00 0.65 H new ATOM 0 HD2 LYS A 60 2.756 8.472 -2.007 1.00 0.52 H new ATOM 0 HD3 LYS A 60 2.698 9.011 -3.674 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.917 9.616 -1.669 1.00 1.02 H new ATOM 0 HE3 LYS A 60 5.014 8.475 -2.995 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 6.065 10.362 -3.786 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.516 10.486 -4.471 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 4.923 11.426 -3.117 1.00 1.62 H new ATOM 893 N LEU A 61 4.579 9.761 1.743 1.00 0.32 N ATOM 894 CA LEU A 61 5.531 10.201 2.747 1.00 0.41 C ATOM 895 C LEU A 61 6.493 11.194 2.116 1.00 0.65 C ATOM 896 O LEU A 61 6.915 12.155 2.758 1.00 0.95 O ATOM 897 CB LEU A 61 6.297 9.012 3.338 1.00 0.39 C ATOM 898 CG LEU A 61 5.454 8.004 4.131 1.00 0.37 C ATOM 899 CD1 LEU A 61 6.272 6.770 4.469 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.920 8.629 5.408 1.00 0.46 C ATOM 0 H LEU A 61 4.776 8.846 1.337 1.00 0.32 H new ATOM 0 HA LEU A 61 4.991 10.682 3.563 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.793 8.482 2.524 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.080 9.397 3.992 1.00 0.39 H new ATOM 0 HG LEU A 61 4.611 7.711 3.505 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.656 6.068 5.031 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.614 6.297 3.549 1.00 0.50 H new ATOM 0 HD13 LEU A 61 7.134 7.058 5.070 1.00 0.50 H new ATOM 0 HD21 LEU A 61 4.326 7.894 5.952 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.754 8.954 6.030 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.296 9.488 5.160 1.00 0.46 H new ATOM 911 N ASP A 62 6.793 10.952 0.839 1.00 0.65 N ATOM 912 CA ASP A 62 7.634 11.842 0.028 1.00 0.91 C ATOM 913 C ASP A 62 8.948 12.176 0.724 1.00 1.30 C ATOM 914 O ASP A 62 9.050 13.266 1.329 1.00 1.77 O ATOM 915 CB ASP A 62 6.879 13.128 -0.315 1.00 1.59 C ATOM 916 CG ASP A 62 6.563 13.231 -1.791 1.00 2.26 C ATOM 917 OD1 ASP A 62 7.393 13.778 -2.551 1.00 2.71 O ATOM 918 OD2 ASP A 62 5.474 12.773 -2.199 1.00 2.89 O ATOM 919 OXT ASP A 62 9.877 11.347 0.665 1.00 2.09 O ATOM 0 H ASP A 62 6.460 10.131 0.334 1.00 0.65 H new ATOM 0 HA ASP A 62 7.873 11.310 -0.893 1.00 0.91 H new ATOM 0 HB2 ASP A 62 5.952 13.166 0.256 1.00 1.59 H new ATOM 0 HB3 ASP A 62 7.475 13.989 -0.012 1.00 1.59 H new