USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 31 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.0941 X(o=1,f=0.91) USER MOD Set 2.2: A 14 THR OG1 : rot 94:sc= 1.14 USER MOD Single : A 7 MET CE :methyl -140:sc= -0.903 (180deg=-4.18!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 22 SER OG : rot -70:sc= 1.24 USER MOD Single : A 24 MET CE :methyl -167:sc= -0.709 (180deg=-1.03) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0399 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -26:sc= 0.0555 USER MOD Single : A 53 HIS :FLIP no HE2:sc= -1.03 F(o=-1.6,f=-1) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.056 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.269 X(o=-0.27,f=-0.051) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.860 -0.969 -1.445 1.00 13.30 N ATOM 88 CA MET A 7 16.562 -0.528 -0.953 1.00 12.42 C ATOM 89 C MET A 7 15.496 -1.601 -1.218 1.00 33.14 C ATOM 90 O MET A 7 15.742 -2.562 -1.955 1.00 74.22 O ATOM 91 CB MET A 7 16.199 0.826 -1.588 1.00 2.23 C ATOM 92 CG MET A 7 15.985 0.778 -3.109 1.00 51.34 C ATOM 93 SD MET A 7 15.072 2.176 -3.799 1.00 64.34 S ATOM 94 CE MET A 7 13.518 2.037 -2.878 1.00 50.11 C ATOM 0 HA MET A 7 16.608 -0.386 0.127 1.00 12.42 H new ATOM 0 HB2 MET A 7 15.291 1.202 -1.117 1.00 2.23 H new ATOM 0 HB3 MET A 7 16.992 1.541 -1.367 1.00 2.23 H new ATOM 0 HG2 MET A 7 16.959 0.724 -3.596 1.00 51.34 H new ATOM 0 HG3 MET A 7 15.454 -0.141 -3.357 1.00 51.34 H new ATOM 0 HE1 MET A 7 12.681 2.247 -3.544 1.00 50.11 H new ATOM 0 HE2 MET A 7 13.420 1.027 -2.479 1.00 50.11 H new ATOM 0 HE3 MET A 7 13.517 2.753 -2.056 1.00 50.11 H new ATOM 102 N LYS A 8 14.306 -1.430 -0.631 1.00 4.33 N ATOM 103 CA LYS A 8 13.158 -2.325 -0.840 1.00 3.34 C ATOM 104 C LYS A 8 12.634 -2.211 -2.277 1.00 23.12 C ATOM 105 O LYS A 8 13.094 -1.378 -3.065 1.00 21.43 O ATOM 106 CB LYS A 8 12.035 -2.050 0.182 1.00 74.13 C ATOM 107 CG LYS A 8 12.547 -1.944 1.624 1.00 61.11 C ATOM 108 CD LYS A 8 11.424 -1.911 2.659 1.00 60.13 C ATOM 109 CE LYS A 8 11.980 -1.471 4.022 1.00 1.44 C ATOM 110 NZ LYS A 8 10.931 -1.469 5.061 1.00 51.24 N ATOM 0 H LYS A 8 14.109 -0.660 0.009 1.00 4.33 H new ATOM 0 HA LYS A 8 13.501 -3.348 -0.683 1.00 3.34 H new ATOM 0 HB2 LYS A 8 11.527 -1.124 -0.086 1.00 74.13 H new ATOM 0 HB3 LYS A 8 11.295 -2.848 0.123 1.00 74.13 H new ATOM 0 HG2 LYS A 8 13.201 -2.790 1.834 1.00 61.11 H new ATOM 0 HG3 LYS A 8 13.151 -1.042 1.723 1.00 61.11 H new ATOM 0 HD2 LYS A 8 10.641 -1.224 2.337 1.00 60.13 H new ATOM 0 HD3 LYS A 8 10.967 -2.897 2.744 1.00 60.13 H new ATOM 0 HE2 LYS A 8 12.787 -2.141 4.320 1.00 1.44 H new ATOM 0 HE3 LYS A 8 12.409 -0.473 3.936 1.00 1.44 H new ATOM 0 HZ1 LYS A 8 11.341 -1.167 5.968 1.00 51.24 H new ATOM 0 HZ2 LYS A 8 10.173 -0.811 4.788 1.00 51.24 H new ATOM 0 HZ3 LYS A 8 10.539 -2.427 5.160 1.00 51.24 H new ATOM 120 N THR A 9 11.645 -3.028 -2.636 1.00 52.14 N ATOM 121 CA THR A 9 11.097 -3.068 -3.989 1.00 62.41 C ATOM 122 C THR A 9 9.577 -2.939 -3.961 1.00 32.11 C ATOM 123 O THR A 9 8.959 -2.958 -2.893 1.00 72.53 O ATOM 124 CB THR A 9 11.577 -4.339 -4.710 1.00 22.24 C ATOM 125 OG1 THR A 9 11.203 -5.503 -4.005 1.00 32.22 O ATOM 126 CG2 THR A 9 13.092 -4.350 -4.902 1.00 2.01 C ATOM 0 H THR A 9 11.200 -3.683 -1.993 1.00 52.14 H new ATOM 0 HA THR A 9 11.466 -2.215 -4.558 1.00 62.41 H new ATOM 0 HB THR A 9 11.095 -4.332 -5.688 1.00 22.24 H new ATOM 0 HG1 THR A 9 11.520 -6.294 -4.488 1.00 32.22 H new ATOM 0 HG21 THR A 9 13.387 -5.265 -5.415 1.00 2.01 H new ATOM 0 HG22 THR A 9 13.389 -3.488 -5.499 1.00 2.01 H new ATOM 0 HG23 THR A 9 13.582 -4.305 -3.930 1.00 2.01 H new ATOM 134 N GLN A 10 8.978 -2.844 -5.151 1.00 62.42 N ATOM 135 CA GLN A 10 7.536 -2.823 -5.363 1.00 32.22 C ATOM 136 C GLN A 10 6.878 -4.054 -4.729 1.00 62.43 C ATOM 137 O GLN A 10 5.738 -3.976 -4.276 1.00 41.23 O ATOM 138 CB GLN A 10 7.301 -2.796 -6.883 1.00 32.22 C ATOM 139 CG GLN A 10 6.072 -2.018 -7.346 1.00 72.23 C ATOM 140 CD GLN A 10 4.771 -2.813 -7.321 1.00 4.34 C ATOM 141 OE1 GLN A 10 4.701 -3.969 -7.732 1.00 20.42 O ATOM 142 NE2 GLN A 10 3.712 -2.194 -6.844 1.00 42.11 N ATOM 0 H GLN A 10 9.506 -2.777 -6.021 1.00 62.42 H new ATOM 0 HA GLN A 10 7.090 -1.947 -4.893 1.00 32.22 H new ATOM 0 HB2 GLN A 10 8.182 -2.367 -7.361 1.00 32.22 H new ATOM 0 HB3 GLN A 10 7.214 -3.823 -7.238 1.00 32.22 H new ATOM 0 HG2 GLN A 10 5.956 -1.137 -6.714 1.00 72.23 H new ATOM 0 HG3 GLN A 10 6.245 -1.661 -8.361 1.00 72.23 H new ATOM 0 HE21 GLN A 10 3.791 -1.234 -6.508 1.00 42.11 H new ATOM 0 HE22 GLN A 10 2.813 -2.674 -6.811 1.00 42.11 H new ATOM 149 N GLU A 11 7.618 -5.168 -4.691 1.00 54.13 N ATOM 150 CA GLU A 11 7.242 -6.438 -4.106 1.00 51.44 C ATOM 151 C GLU A 11 6.886 -6.262 -2.636 1.00 35.54 C ATOM 152 O GLU A 11 5.769 -6.597 -2.248 1.00 41.24 O ATOM 153 CB GLU A 11 8.423 -7.404 -4.278 1.00 22.53 C ATOM 154 CG GLU A 11 7.950 -8.854 -4.279 1.00 64.12 C ATOM 155 CD GLU A 11 9.112 -9.850 -4.259 1.00 41.20 C ATOM 156 OE1 GLU A 11 10.202 -9.569 -4.810 1.00 42.00 O ATOM 157 OE2 GLU A 11 8.954 -10.946 -3.671 1.00 21.51 O ATOM 0 H GLU A 11 8.553 -5.197 -5.097 1.00 54.13 H new ATOM 0 HA GLU A 11 6.360 -6.841 -4.604 1.00 51.44 H new ATOM 0 HB2 GLU A 11 8.942 -7.187 -5.212 1.00 22.53 H new ATOM 0 HB3 GLU A 11 9.141 -7.253 -3.472 1.00 22.53 H new ATOM 0 HG2 GLU A 11 7.314 -9.026 -3.411 1.00 64.12 H new ATOM 0 HG3 GLU A 11 7.338 -9.032 -5.163 1.00 64.12 H new ATOM 162 N GLU A 12 7.820 -5.718 -1.846 1.00 24.12 N ATOM 163 CA GLU A 12 7.644 -5.477 -0.420 1.00 41.30 C ATOM 164 C GLU A 12 6.427 -4.585 -0.220 1.00 24.33 C ATOM 165 O GLU A 12 5.466 -4.995 0.419 1.00 33.34 O ATOM 166 CB GLU A 12 8.904 -4.829 0.186 1.00 61.12 C ATOM 167 CG GLU A 12 9.998 -5.846 0.551 1.00 52.23 C ATOM 168 CD GLU A 12 10.572 -5.584 1.953 1.00 23.02 C ATOM 169 OE1 GLU A 12 9.830 -5.677 2.960 1.00 3.43 O ATOM 170 OE2 GLU A 12 11.782 -5.283 2.057 1.00 40.53 O ATOM 0 H GLU A 12 8.735 -5.430 -2.193 1.00 24.12 H new ATOM 0 HA GLU A 12 7.487 -6.426 0.092 1.00 41.30 H new ATOM 0 HB2 GLU A 12 9.310 -4.109 -0.524 1.00 61.12 H new ATOM 0 HB3 GLU A 12 8.623 -4.272 1.080 1.00 61.12 H new ATOM 0 HG2 GLU A 12 9.586 -6.854 0.509 1.00 52.23 H new ATOM 0 HG3 GLU A 12 10.800 -5.798 -0.186 1.00 52.23 H new ATOM 175 N LEU A 13 6.447 -3.385 -0.803 1.00 44.30 N ATOM 176 CA LEU A 13 5.441 -2.352 -0.561 1.00 55.21 C ATOM 177 C LEU A 13 4.042 -2.897 -0.875 1.00 0.43 C ATOM 178 O LEU A 13 3.090 -2.589 -0.158 1.00 62.03 O ATOM 179 CB LEU A 13 5.767 -1.114 -1.433 1.00 43.31 C ATOM 180 CG LEU A 13 6.977 -0.235 -1.029 1.00 60.42 C ATOM 181 CD1 LEU A 13 8.084 -0.889 -0.192 1.00 2.34 C ATOM 182 CD2 LEU A 13 7.601 0.344 -2.311 1.00 63.31 C ATOM 0 H LEU A 13 7.171 -3.101 -1.464 1.00 44.30 H new ATOM 0 HA LEU A 13 5.456 -2.057 0.488 1.00 55.21 H new ATOM 0 HB2 LEU A 13 5.932 -1.459 -2.454 1.00 43.31 H new ATOM 0 HB3 LEU A 13 4.883 -0.477 -1.451 1.00 43.31 H new ATOM 0 HG LEU A 13 6.556 0.517 -0.361 1.00 60.42 H new ATOM 0 HD11 LEU A 13 8.864 -0.157 0.015 1.00 2.34 H new ATOM 0 HD12 LEU A 13 7.665 -1.249 0.748 1.00 2.34 H new ATOM 0 HD13 LEU A 13 8.510 -1.727 -0.744 1.00 2.34 H new ATOM 0 HD21 LEU A 13 8.456 0.967 -2.050 1.00 63.31 H new ATOM 0 HD22 LEU A 13 7.929 -0.471 -2.956 1.00 63.31 H new ATOM 0 HD23 LEU A 13 6.860 0.946 -2.836 1.00 63.31 H new ATOM 193 N THR A 14 3.912 -3.718 -1.921 1.00 4.55 N ATOM 194 CA THR A 14 2.653 -4.357 -2.268 1.00 33.15 C ATOM 195 C THR A 14 2.309 -5.483 -1.288 1.00 35.12 C ATOM 196 O THR A 14 1.177 -5.497 -0.810 1.00 53.10 O ATOM 197 CB THR A 14 2.678 -4.849 -3.722 1.00 55.41 C ATOM 198 OG1 THR A 14 3.067 -3.791 -4.566 1.00 63.32 O ATOM 199 CG2 THR A 14 1.299 -5.314 -4.197 1.00 31.33 C ATOM 0 H THR A 14 4.681 -3.954 -2.548 1.00 4.55 H new ATOM 0 HA THR A 14 1.860 -3.614 -2.185 1.00 33.15 H new ATOM 0 HB THR A 14 3.376 -5.685 -3.763 1.00 55.41 H new ATOM 0 HG1 THR A 14 4.035 -3.828 -4.711 1.00 63.32 H new ATOM 0 HG21 THR A 14 1.366 -5.653 -5.231 1.00 31.33 H new ATOM 0 HG22 THR A 14 0.955 -6.135 -3.567 1.00 31.33 H new ATOM 0 HG23 THR A 14 0.593 -4.486 -4.132 1.00 31.33 H new ATOM 207 N GLU A 15 3.211 -6.430 -0.992 1.00 42.23 N ATOM 208 CA GLU A 15 2.912 -7.552 -0.096 1.00 51.54 C ATOM 209 C GLU A 15 2.548 -7.060 1.302 1.00 33.01 C ATOM 210 O GLU A 15 1.645 -7.628 1.907 1.00 62.42 O ATOM 211 CB GLU A 15 4.077 -8.556 -0.005 1.00 31.44 C ATOM 212 CG GLU A 15 4.136 -9.548 -1.176 1.00 2.21 C ATOM 213 CD GLU A 15 2.882 -10.429 -1.278 1.00 11.15 C ATOM 214 OE1 GLU A 15 2.713 -11.367 -0.464 1.00 40.30 O ATOM 215 OE2 GLU A 15 2.051 -10.155 -2.176 1.00 12.23 O ATOM 0 H GLU A 15 4.160 -6.439 -1.365 1.00 42.23 H new ATOM 0 HA GLU A 15 2.055 -8.069 -0.528 1.00 51.54 H new ATOM 0 HB2 GLU A 15 5.016 -8.005 0.039 1.00 31.44 H new ATOM 0 HB3 GLU A 15 3.991 -9.114 0.927 1.00 31.44 H new ATOM 0 HG2 GLU A 15 4.262 -8.996 -2.107 1.00 2.21 H new ATOM 0 HG3 GLU A 15 5.013 -10.185 -1.062 1.00 2.21 H new ATOM 220 N ILE A 16 3.181 -5.991 1.793 1.00 51.43 N ATOM 221 CA ILE A 16 2.839 -5.353 3.059 1.00 4.55 C ATOM 222 C ILE A 16 1.361 -4.968 2.998 1.00 23.14 C ATOM 223 O ILE A 16 0.552 -5.492 3.761 1.00 4.51 O ATOM 224 CB ILE A 16 3.769 -4.140 3.332 1.00 61.13 C ATOM 225 CG1 ILE A 16 5.242 -4.581 3.501 1.00 51.31 C ATOM 226 CG2 ILE A 16 3.317 -3.380 4.598 1.00 2.44 C ATOM 227 CD1 ILE A 16 6.265 -3.468 3.279 1.00 43.50 C ATOM 0 H ILE A 16 3.958 -5.540 1.311 1.00 51.43 H new ATOM 0 HA ILE A 16 2.992 -6.034 3.896 1.00 4.55 H new ATOM 0 HB ILE A 16 3.699 -3.481 2.467 1.00 61.13 H new ATOM 0 HG12 ILE A 16 5.375 -4.984 4.505 1.00 51.31 H new ATOM 0 HG13 ILE A 16 5.448 -5.392 2.802 1.00 51.31 H new ATOM 0 HG21 ILE A 16 3.982 -2.534 4.771 1.00 2.44 H new ATOM 0 HG22 ILE A 16 2.298 -3.018 4.461 1.00 2.44 H new ATOM 0 HG23 ILE A 16 3.352 -4.050 5.457 1.00 2.44 H new ATOM 0 HD11 ILE A 16 7.271 -3.865 3.417 1.00 43.50 H new ATOM 0 HD12 ILE A 16 6.165 -3.079 2.266 1.00 43.50 H new ATOM 0 HD13 ILE A 16 6.090 -2.665 3.995 1.00 43.50 H new ATOM 238 N VAL A 17 0.997 -4.078 2.072 1.00 63.40 N ATOM 239 CA VAL A 17 -0.360 -3.569 1.916 1.00 12.32 C ATOM 240 C VAL A 17 -1.382 -4.686 1.689 1.00 51.40 C ATOM 241 O VAL A 17 -2.498 -4.627 2.211 1.00 71.32 O ATOM 242 CB VAL A 17 -0.339 -2.494 0.808 1.00 3.51 C ATOM 243 CG1 VAL A 17 -1.725 -2.130 0.259 1.00 72.40 C ATOM 244 CG2 VAL A 17 0.362 -1.239 1.363 1.00 15.44 C ATOM 0 H VAL A 17 1.654 -3.685 1.398 1.00 63.40 H new ATOM 0 HA VAL A 17 -0.698 -3.103 2.841 1.00 12.32 H new ATOM 0 HB VAL A 17 0.204 -2.912 -0.039 1.00 3.51 H new ATOM 0 HG11 VAL A 17 -1.622 -1.369 -0.514 1.00 72.40 H new ATOM 0 HG12 VAL A 17 -2.193 -3.018 -0.166 1.00 72.40 H new ATOM 0 HG13 VAL A 17 -2.347 -1.744 1.067 1.00 72.40 H new ATOM 0 HG21 VAL A 17 0.387 -0.466 0.594 1.00 15.44 H new ATOM 0 HG22 VAL A 17 -0.185 -0.870 2.230 1.00 15.44 H new ATOM 0 HG23 VAL A 17 1.381 -1.491 1.657 1.00 15.44 H new ATOM 254 N ARG A 18 -1.020 -5.711 0.925 1.00 72.13 N ATOM 255 CA ARG A 18 -1.831 -6.895 0.698 1.00 4.32 C ATOM 256 C ARG A 18 -2.123 -7.580 2.017 1.00 54.32 C ATOM 257 O ARG A 18 -3.287 -7.687 2.402 1.00 43.11 O ATOM 258 CB ARG A 18 -1.054 -7.815 -0.239 1.00 62.22 C ATOM 259 CG ARG A 18 -1.900 -8.927 -0.851 1.00 34.13 C ATOM 260 CD ARG A 18 -0.950 -9.869 -1.591 1.00 20.15 C ATOM 261 NE ARG A 18 -1.687 -10.894 -2.328 1.00 12.43 N ATOM 262 CZ ARG A 18 -1.149 -11.834 -3.102 1.00 72.10 C ATOM 263 NH1 ARG A 18 0.168 -11.902 -3.267 1.00 42.20 N ATOM 264 NH2 ARG A 18 -1.961 -12.696 -3.702 1.00 43.50 N ATOM 0 H ARG A 18 -0.127 -5.739 0.433 1.00 72.13 H new ATOM 0 HA ARG A 18 -2.788 -6.632 0.246 1.00 4.32 H new ATOM 0 HB2 ARG A 18 -0.620 -7.218 -1.041 1.00 62.22 H new ATOM 0 HB3 ARG A 18 -0.225 -8.262 0.310 1.00 62.22 H new ATOM 0 HG2 ARG A 18 -2.447 -9.464 -0.076 1.00 34.13 H new ATOM 0 HG3 ARG A 18 -2.641 -8.513 -1.535 1.00 34.13 H new ATOM 0 HD2 ARG A 18 -0.331 -9.296 -2.281 1.00 20.15 H new ATOM 0 HD3 ARG A 18 -0.277 -10.344 -0.878 1.00 20.15 H new ATOM 0 HE ARG A 18 -2.703 -10.888 -2.242 1.00 12.43 H new ATOM 0 HH11 ARG A 18 0.776 -11.230 -2.799 1.00 42.20 H new ATOM 0 HH12 ARG A 18 0.571 -12.626 -3.862 1.00 42.20 H new ATOM 0 HH21 ARG A 18 -2.969 -12.628 -3.564 1.00 43.50 H new ATOM 0 HH22 ARG A 18 -1.577 -13.427 -4.301 1.00 43.50 H new ATOM 275 N ASP A 19 -1.074 -8.024 2.704 1.00 23.31 N ATOM 276 CA ASP A 19 -1.182 -8.829 3.907 1.00 24.31 C ATOM 277 C ASP A 19 -1.963 -8.064 4.962 1.00 22.31 C ATOM 278 O ASP A 19 -2.827 -8.649 5.613 1.00 33.04 O ATOM 279 CB ASP A 19 0.208 -9.214 4.426 1.00 55.24 C ATOM 280 CG ASP A 19 0.140 -10.435 5.341 1.00 62.20 C ATOM 281 OD1 ASP A 19 0.039 -11.556 4.790 1.00 43.54 O ATOM 282 OD2 ASP A 19 0.306 -10.294 6.576 1.00 71.01 O ATOM 0 H ASP A 19 -0.111 -7.829 2.432 1.00 23.31 H new ATOM 0 HA ASP A 19 -1.715 -9.750 3.674 1.00 24.31 H new ATOM 0 HB2 ASP A 19 0.868 -9.424 3.584 1.00 55.24 H new ATOM 0 HB3 ASP A 19 0.642 -8.374 4.969 1.00 55.24 H new ATOM 286 N HIS A 20 -1.742 -6.746 5.032 1.00 0.33 N ATOM 287 CA HIS A 20 -2.363 -5.846 6.009 1.00 20.34 C ATOM 288 C HIS A 20 -3.855 -5.597 5.764 1.00 23.15 C ATOM 289 O HIS A 20 -4.516 -5.006 6.620 1.00 23.01 O ATOM 290 CB HIS A 20 -1.617 -4.503 6.071 1.00 71.41 C ATOM 291 CG HIS A 20 -0.735 -4.346 7.279 1.00 21.43 C ATOM 292 ND1 HIS A 20 -0.909 -3.386 8.243 1.00 74.34 N ATOM 293 CD2 HIS A 20 0.357 -5.096 7.628 1.00 75.44 C ATOM 294 CE1 HIS A 20 0.077 -3.526 9.136 1.00 52.53 C ATOM 295 NE2 HIS A 20 0.856 -4.579 8.836 1.00 60.34 N ATOM 0 H HIS A 20 -1.109 -6.264 4.393 1.00 0.33 H new ATOM 0 HA HIS A 20 -2.284 -6.361 6.967 1.00 20.34 H new ATOM 0 HB2 HIS A 20 -1.008 -4.396 5.173 1.00 71.41 H new ATOM 0 HB3 HIS A 20 -2.347 -3.693 6.059 1.00 71.41 H new ATOM 0 HD2 HIS A 20 0.761 -5.932 7.076 1.00 75.44 H new ATOM 0 HE1 HIS A 20 0.227 -2.878 9.987 1.00 52.53 H new ATOM 0 HE2 HIS A 20 1.647 -4.931 9.375 1.00 60.34 H new ATOM 302 N PHE A 21 -4.400 -6.054 4.635 1.00 4.41 N ATOM 303 CA PHE A 21 -5.831 -6.064 4.375 1.00 31.02 C ATOM 304 C PHE A 21 -6.396 -7.477 4.215 1.00 23.11 C ATOM 305 O PHE A 21 -7.614 -7.664 4.249 1.00 32.43 O ATOM 306 CB PHE A 21 -6.109 -5.228 3.125 1.00 12.15 C ATOM 307 CG PHE A 21 -7.178 -4.185 3.321 1.00 11.11 C ATOM 308 CD1 PHE A 21 -8.443 -4.547 3.813 1.00 2.32 C ATOM 309 CD2 PHE A 21 -6.894 -2.843 3.042 1.00 62.14 C ATOM 310 CE1 PHE A 21 -9.408 -3.560 4.078 1.00 34.13 C ATOM 311 CE2 PHE A 21 -7.866 -1.862 3.286 1.00 11.25 C ATOM 312 CZ PHE A 21 -9.118 -2.212 3.815 1.00 35.13 C ATOM 0 H PHE A 21 -3.846 -6.432 3.867 1.00 4.41 H new ATOM 0 HA PHE A 21 -6.335 -5.633 5.240 1.00 31.02 H new ATOM 0 HB2 PHE A 21 -5.187 -4.737 2.814 1.00 12.15 H new ATOM 0 HB3 PHE A 21 -6.406 -5.892 2.313 1.00 12.15 H new ATOM 0 HD1 PHE A 21 -8.675 -5.587 3.988 1.00 2.32 H new ATOM 0 HD2 PHE A 21 -5.931 -2.564 2.641 1.00 62.14 H new ATOM 0 HE1 PHE A 21 -10.370 -3.838 4.483 1.00 34.13 H new ATOM 0 HE2 PHE A 21 -7.649 -0.827 3.065 1.00 11.25 H new ATOM 0 HZ PHE A 21 -9.854 -1.448 4.019 1.00 35.13 H new ATOM 321 N SER A 22 -5.553 -8.489 4.024 1.00 33.23 N ATOM 322 CA SER A 22 -5.996 -9.839 3.709 1.00 1.35 C ATOM 323 C SER A 22 -6.876 -10.447 4.816 1.00 55.34 C ATOM 324 O SER A 22 -7.710 -11.308 4.532 1.00 21.31 O ATOM 325 CB SER A 22 -4.761 -10.689 3.417 1.00 64.30 C ATOM 326 OG SER A 22 -4.001 -10.926 4.594 1.00 14.51 O ATOM 0 H SER A 22 -4.539 -8.392 4.084 1.00 33.23 H new ATOM 0 HA SER A 22 -6.637 -9.811 2.828 1.00 1.35 H new ATOM 0 HB2 SER A 22 -5.068 -11.641 2.983 1.00 64.30 H new ATOM 0 HB3 SER A 22 -4.139 -10.186 2.676 1.00 64.30 H new ATOM 0 HG SER A 22 -3.571 -10.093 4.879 1.00 14.51 H new ATOM 331 N ASP A 23 -6.750 -9.946 6.048 1.00 53.43 N ATOM 332 CA ASP A 23 -7.429 -10.425 7.257 1.00 60.02 C ATOM 333 C ASP A 23 -8.534 -9.437 7.667 1.00 44.42 C ATOM 334 O ASP A 23 -9.171 -9.589 8.711 1.00 35.32 O ATOM 335 CB ASP A 23 -6.371 -10.666 8.350 1.00 24.03 C ATOM 336 CG ASP A 23 -6.909 -11.142 9.698 1.00 4.13 C ATOM 337 OD1 ASP A 23 -7.783 -12.033 9.759 1.00 21.34 O ATOM 338 OD2 ASP A 23 -6.460 -10.593 10.736 1.00 0.34 O ATOM 0 H ASP A 23 -6.139 -9.152 6.240 1.00 53.43 H new ATOM 0 HA ASP A 23 -7.933 -11.375 7.079 1.00 60.02 H new ATOM 0 HB2 ASP A 23 -5.658 -11.404 7.983 1.00 24.03 H new ATOM 0 HB3 ASP A 23 -5.819 -9.739 8.506 1.00 24.03 H new ATOM 342 N MET A 24 -8.795 -8.423 6.825 1.00 2.44 N ATOM 343 CA MET A 24 -9.827 -7.410 7.034 1.00 44.44 C ATOM 344 C MET A 24 -10.966 -7.531 6.007 1.00 54.12 C ATOM 345 O MET A 24 -11.871 -6.697 6.004 1.00 3.12 O ATOM 346 CB MET A 24 -9.243 -5.982 7.121 1.00 72.13 C ATOM 347 CG MET A 24 -7.899 -5.880 7.861 1.00 51.33 C ATOM 348 SD MET A 24 -7.414 -4.224 8.454 1.00 23.25 S ATOM 349 CE MET A 24 -7.418 -3.250 6.924 1.00 40.24 C ATOM 0 H MET A 24 -8.276 -8.287 5.958 1.00 2.44 H new ATOM 0 HA MET A 24 -10.272 -7.607 8.010 1.00 44.44 H new ATOM 0 HB2 MET A 24 -9.116 -5.594 6.110 1.00 72.13 H new ATOM 0 HB3 MET A 24 -9.967 -5.338 7.621 1.00 72.13 H new ATOM 0 HG2 MET A 24 -7.931 -6.553 8.718 1.00 51.33 H new ATOM 0 HG3 MET A 24 -7.116 -6.246 7.197 1.00 51.33 H new ATOM 0 HE1 MET A 24 -6.924 -2.295 7.100 1.00 40.24 H new ATOM 0 HE2 MET A 24 -6.887 -3.796 6.144 1.00 40.24 H new ATOM 0 HE3 MET A 24 -8.446 -3.074 6.608 1.00 40.24 H new ATOM 357 N GLY A 25 -10.968 -8.548 5.134 1.00 42.40 N ATOM 358 CA GLY A 25 -12.071 -8.840 4.218 1.00 62.43 C ATOM 359 C GLY A 25 -11.556 -9.305 2.858 1.00 64.23 C ATOM 360 O GLY A 25 -10.646 -10.143 2.801 1.00 74.42 O ATOM 0 H GLY A 25 -10.188 -9.200 5.046 1.00 42.40 H new ATOM 0 HA2 GLY A 25 -12.710 -9.610 4.650 1.00 62.43 H new ATOM 0 HA3 GLY A 25 -12.686 -7.949 4.091 1.00 62.43 H new ATOM 364 N GLU A 26 -12.113 -8.773 1.769 1.00 32.11 N ATOM 365 CA GLU A 26 -11.725 -9.051 0.389 1.00 4.45 C ATOM 366 C GLU A 26 -11.680 -7.755 -0.407 1.00 64.20 C ATOM 367 O GLU A 26 -12.721 -7.165 -0.706 1.00 75.23 O ATOM 368 CB GLU A 26 -12.704 -10.001 -0.298 1.00 60.22 C ATOM 369 CG GLU A 26 -12.367 -11.474 -0.099 1.00 35.31 C ATOM 370 CD GLU A 26 -13.130 -12.277 -1.145 1.00 41.21 C ATOM 371 OE1 GLU A 26 -14.320 -12.592 -0.920 1.00 54.14 O ATOM 372 OE2 GLU A 26 -12.560 -12.563 -2.225 1.00 4.13 O ATOM 0 H GLU A 26 -12.882 -8.106 1.830 1.00 32.11 H new ATOM 0 HA GLU A 26 -10.742 -9.522 0.420 1.00 4.45 H new ATOM 0 HB2 GLU A 26 -13.708 -9.812 0.082 1.00 60.22 H new ATOM 0 HB3 GLU A 26 -12.721 -9.782 -1.366 1.00 60.22 H new ATOM 0 HG2 GLU A 26 -11.294 -11.637 -0.202 1.00 35.31 H new ATOM 0 HG3 GLU A 26 -12.644 -11.796 0.905 1.00 35.31 H new ATOM 377 N ILE A 27 -10.478 -7.338 -0.789 1.00 1.23 N ATOM 378 CA ILE A 27 -10.296 -6.340 -1.828 1.00 55.13 C ATOM 379 C ILE A 27 -10.761 -6.959 -3.149 1.00 32.31 C ATOM 380 O ILE A 27 -10.485 -8.125 -3.425 1.00 33.13 O ATOM 381 CB ILE A 27 -8.824 -5.889 -1.925 1.00 12.12 C ATOM 382 CG1 ILE A 27 -8.096 -5.778 -0.563 1.00 61.31 C ATOM 383 CG2 ILE A 27 -8.755 -4.545 -2.659 1.00 71.03 C ATOM 384 CD1 ILE A 27 -7.075 -6.920 -0.433 1.00 3.32 C ATOM 0 H ILE A 27 -9.607 -7.683 -0.386 1.00 1.23 H new ATOM 0 HA ILE A 27 -10.881 -5.450 -1.594 1.00 55.13 H new ATOM 0 HB ILE A 27 -8.301 -6.670 -2.477 1.00 12.12 H new ATOM 0 HG12 ILE A 27 -7.592 -4.815 -0.485 1.00 61.31 H new ATOM 0 HG13 ILE A 27 -8.818 -5.827 0.252 1.00 61.31 H new ATOM 0 HG21 ILE A 27 -7.716 -4.222 -2.730 1.00 71.03 H new ATOM 0 HG22 ILE A 27 -9.170 -4.656 -3.661 1.00 71.03 H new ATOM 0 HG23 ILE A 27 -9.330 -3.800 -2.109 1.00 71.03 H new ATOM 0 HD11 ILE A 27 -6.562 -6.842 0.526 1.00 3.32 H new ATOM 0 HD12 ILE A 27 -7.591 -7.878 -0.492 1.00 3.32 H new ATOM 0 HD13 ILE A 27 -6.346 -6.850 -1.241 1.00 3.32 H new ATOM 395 N ALA A 28 -11.417 -6.151 -3.975 1.00 40.13 N ATOM 396 CA ALA A 28 -11.681 -6.438 -5.371 1.00 74.03 C ATOM 397 C ALA A 28 -10.461 -5.990 -6.172 1.00 4.15 C ATOM 398 O ALA A 28 -9.702 -6.823 -6.667 1.00 2.22 O ATOM 399 CB ALA A 28 -12.946 -5.707 -5.842 1.00 32.01 C ATOM 0 H ALA A 28 -11.790 -5.250 -3.676 1.00 40.13 H new ATOM 0 HA ALA A 28 -11.854 -7.504 -5.516 1.00 74.03 H new ATOM 0 HB1 ALA A 28 -13.128 -5.935 -6.892 1.00 32.01 H new ATOM 0 HB2 ALA A 28 -13.798 -6.034 -5.247 1.00 32.01 H new ATOM 0 HB3 ALA A 28 -12.811 -4.632 -5.722 1.00 32.01 H new ATOM 405 N THR A 29 -10.249 -4.676 -6.274 1.00 13.55 N ATOM 406 CA THR A 29 -9.176 -4.079 -7.055 1.00 42.54 C ATOM 407 C THR A 29 -8.101 -3.571 -6.092 1.00 33.02 C ATOM 408 O THR A 29 -8.357 -2.710 -5.244 1.00 13.11 O ATOM 409 CB THR A 29 -9.719 -2.973 -7.977 1.00 73.30 C ATOM 410 OG1 THR A 29 -10.716 -3.464 -8.866 1.00 20.11 O ATOM 411 CG2 THR A 29 -8.603 -2.357 -8.826 1.00 13.33 C ATOM 0 H THR A 29 -10.835 -3.986 -5.803 1.00 13.55 H new ATOM 0 HA THR A 29 -8.726 -4.822 -7.713 1.00 42.54 H new ATOM 0 HB THR A 29 -10.152 -2.221 -7.318 1.00 73.30 H new ATOM 0 HG1 THR A 29 -11.037 -2.732 -9.433 1.00 20.11 H new ATOM 0 HG21 THR A 29 -9.020 -1.579 -9.466 1.00 13.33 H new ATOM 0 HG22 THR A 29 -7.846 -1.922 -8.173 1.00 13.33 H new ATOM 0 HG23 THR A 29 -8.147 -3.130 -9.444 1.00 13.33 H new ATOM 419 N LEU A 30 -6.899 -4.126 -6.235 1.00 61.43 N ATOM 420 CA LEU A 30 -5.679 -3.804 -5.508 1.00 61.23 C ATOM 421 C LEU A 30 -4.673 -3.374 -6.573 1.00 15.14 C ATOM 422 O LEU A 30 -4.358 -4.151 -7.478 1.00 61.40 O ATOM 423 CB LEU A 30 -5.236 -5.054 -4.721 1.00 3.14 C ATOM 424 CG LEU A 30 -4.067 -4.928 -3.721 1.00 21.15 C ATOM 425 CD1 LEU A 30 -2.689 -4.696 -4.346 1.00 73.23 C ATOM 426 CD2 LEU A 30 -4.316 -3.847 -2.671 1.00 52.42 C ATOM 0 H LEU A 30 -6.744 -4.870 -6.916 1.00 61.43 H new ATOM 0 HA LEU A 30 -5.795 -3.004 -4.776 1.00 61.23 H new ATOM 0 HB2 LEU A 30 -6.102 -5.422 -4.171 1.00 3.14 H new ATOM 0 HB3 LEU A 30 -4.969 -5.823 -5.446 1.00 3.14 H new ATOM 0 HG LEU A 30 -4.041 -5.913 -3.254 1.00 21.15 H new ATOM 0 HD11 LEU A 30 -1.940 -4.622 -3.558 1.00 73.23 H new ATOM 0 HD12 LEU A 30 -2.443 -5.530 -5.004 1.00 73.23 H new ATOM 0 HD13 LEU A 30 -2.702 -3.771 -4.922 1.00 73.23 H new ATOM 0 HD21 LEU A 30 -3.465 -3.797 -1.991 1.00 52.42 H new ATOM 0 HD22 LEU A 30 -4.443 -2.883 -3.164 1.00 52.42 H new ATOM 0 HD23 LEU A 30 -5.217 -4.088 -2.107 1.00 52.42 H new ATOM 437 N TYR A 31 -4.262 -2.109 -6.566 1.00 0.45 N ATOM 438 CA TYR A 31 -3.234 -1.585 -7.460 1.00 52.30 C ATOM 439 C TYR A 31 -2.569 -0.386 -6.785 1.00 73.05 C ATOM 440 O TYR A 31 -2.918 -0.042 -5.651 1.00 22.34 O ATOM 441 CB TYR A 31 -3.832 -1.230 -8.836 1.00 62.22 C ATOM 442 CG TYR A 31 -4.443 0.152 -8.995 1.00 34.31 C ATOM 443 CD1 TYR A 31 -5.277 0.695 -8.002 1.00 53.54 C ATOM 444 CD2 TYR A 31 -4.167 0.907 -10.151 1.00 31.30 C ATOM 445 CE1 TYR A 31 -5.882 1.940 -8.198 1.00 20.42 C ATOM 446 CE2 TYR A 31 -4.771 2.161 -10.352 1.00 24.21 C ATOM 447 CZ TYR A 31 -5.673 2.663 -9.389 1.00 12.30 C ATOM 448 OH TYR A 31 -6.336 3.828 -9.623 1.00 31.20 O ATOM 0 H TYR A 31 -4.640 -1.408 -5.929 1.00 0.45 H new ATOM 0 HA TYR A 31 -2.474 -2.344 -7.647 1.00 52.30 H new ATOM 0 HB2 TYR A 31 -3.046 -1.339 -9.584 1.00 62.22 H new ATOM 0 HB3 TYR A 31 -4.600 -1.967 -9.070 1.00 62.22 H new ATOM 0 HD1 TYR A 31 -5.451 0.149 -7.086 1.00 53.54 H new ATOM 0 HD2 TYR A 31 -3.484 0.519 -10.892 1.00 31.30 H new ATOM 0 HE1 TYR A 31 -6.517 2.352 -7.428 1.00 20.42 H new ATOM 0 HE2 TYR A 31 -4.546 2.737 -11.238 1.00 24.21 H new ATOM 0 HH TYR A 31 -6.066 4.189 -10.493 1.00 31.20 H new ATOM 457 N VAL A 32 -1.641 0.265 -7.479 1.00 55.21 N ATOM 458 CA VAL A 32 -0.897 1.408 -6.982 1.00 13.40 C ATOM 459 C VAL A 32 -1.044 2.508 -8.033 1.00 14.32 C ATOM 460 O VAL A 32 -0.971 2.251 -9.240 1.00 15.22 O ATOM 461 CB VAL A 32 0.576 0.992 -6.759 1.00 4.42 C ATOM 462 CG1 VAL A 32 1.410 2.032 -6.010 1.00 43.13 C ATOM 463 CG2 VAL A 32 0.710 -0.332 -5.984 1.00 52.45 C ATOM 0 H VAL A 32 -1.381 0.001 -8.429 1.00 55.21 H new ATOM 0 HA VAL A 32 -1.269 1.772 -6.024 1.00 13.40 H new ATOM 0 HB VAL A 32 0.958 0.885 -7.774 1.00 4.42 H new ATOM 0 HG11 VAL A 32 2.430 1.665 -5.894 1.00 43.13 H new ATOM 0 HG12 VAL A 32 1.422 2.964 -6.575 1.00 43.13 H new ATOM 0 HG13 VAL A 32 0.974 2.209 -5.027 1.00 43.13 H new ATOM 0 HG21 VAL A 32 1.765 -0.574 -5.857 1.00 52.45 H new ATOM 0 HG22 VAL A 32 0.241 -0.230 -5.005 1.00 52.45 H new ATOM 0 HG23 VAL A 32 0.219 -1.130 -6.540 1.00 52.45 H new ATOM 473 N GLN A 33 -1.255 3.754 -7.605 1.00 61.34 N ATOM 474 CA GLN A 33 -1.213 4.895 -8.525 1.00 25.22 C ATOM 475 C GLN A 33 0.175 5.537 -8.579 1.00 5.32 C ATOM 476 O GLN A 33 0.439 6.350 -9.470 1.00 22.54 O ATOM 477 CB GLN A 33 -2.304 5.915 -8.174 1.00 22.30 C ATOM 478 CG GLN A 33 -3.701 5.369 -8.513 1.00 45.34 C ATOM 479 CD GLN A 33 -4.653 6.472 -8.968 1.00 24.21 C ATOM 480 OE1 GLN A 33 -4.516 6.996 -10.076 1.00 64.24 O ATOM 481 NE2 GLN A 33 -5.628 6.844 -8.161 1.00 34.11 N ATOM 0 H GLN A 33 -1.455 3.999 -6.635 1.00 61.34 H new ATOM 0 HA GLN A 33 -1.417 4.521 -9.528 1.00 25.22 H new ATOM 0 HB2 GLN A 33 -2.252 6.157 -7.112 1.00 22.30 H new ATOM 0 HB3 GLN A 33 -2.130 6.842 -8.721 1.00 22.30 H new ATOM 0 HG2 GLN A 33 -3.616 4.618 -9.298 1.00 45.34 H new ATOM 0 HG3 GLN A 33 -4.117 4.870 -7.638 1.00 45.34 H new ATOM 0 HE21 GLN A 33 -5.730 6.402 -7.247 1.00 34.11 H new ATOM 0 HE22 GLN A 33 -6.280 7.573 -8.451 1.00 34.11 H new ATOM 488 N VAL A 34 1.076 5.168 -7.671 1.00 13.24 N ATOM 489 CA VAL A 34 2.330 5.862 -7.405 1.00 23.40 C ATOM 490 C VAL A 34 3.328 4.879 -6.769 1.00 25.30 C ATOM 491 O VAL A 34 3.396 4.774 -5.550 1.00 43.15 O ATOM 492 CB VAL A 34 2.071 7.107 -6.506 1.00 31.32 C ATOM 493 CG1 VAL A 34 1.515 8.305 -7.290 1.00 50.43 C ATOM 494 CG2 VAL A 34 1.088 6.864 -5.342 1.00 32.12 C ATOM 0 H VAL A 34 0.946 4.347 -7.080 1.00 13.24 H new ATOM 0 HA VAL A 34 2.765 6.226 -8.336 1.00 23.40 H new ATOM 0 HB VAL A 34 3.064 7.318 -6.109 1.00 31.32 H new ATOM 0 HG11 VAL A 34 1.355 9.142 -6.610 1.00 50.43 H new ATOM 0 HG12 VAL A 34 2.227 8.596 -8.063 1.00 50.43 H new ATOM 0 HG13 VAL A 34 0.568 8.028 -7.754 1.00 50.43 H new ATOM 0 HG21 VAL A 34 0.967 7.784 -4.770 1.00 32.12 H new ATOM 0 HG22 VAL A 34 0.122 6.555 -5.740 1.00 32.12 H new ATOM 0 HG23 VAL A 34 1.480 6.081 -4.693 1.00 32.12 H new ATOM 504 N TYR A 35 4.076 4.096 -7.548 1.00 10.41 N ATOM 505 CA TYR A 35 5.225 3.339 -7.045 1.00 61.52 C ATOM 506 C TYR A 35 6.339 4.310 -6.694 1.00 31.10 C ATOM 507 O TYR A 35 6.874 5.024 -7.551 1.00 52.23 O ATOM 508 CB TYR A 35 5.637 2.255 -8.050 1.00 21.32 C ATOM 509 CG TYR A 35 6.945 1.515 -7.782 1.00 71.53 C ATOM 510 CD1 TYR A 35 7.363 1.205 -6.470 1.00 40.11 C ATOM 511 CD2 TYR A 35 7.733 1.085 -8.869 1.00 73.25 C ATOM 512 CE1 TYR A 35 8.562 0.505 -6.245 1.00 13.00 C ATOM 513 CE2 TYR A 35 8.918 0.358 -8.654 1.00 0.10 C ATOM 514 CZ TYR A 35 9.344 0.072 -7.338 1.00 73.11 C ATOM 515 OH TYR A 35 10.507 -0.610 -7.137 1.00 20.21 O ATOM 0 H TYR A 35 3.903 3.968 -8.545 1.00 10.41 H new ATOM 0 HA TYR A 35 4.966 2.804 -6.132 1.00 61.52 H new ATOM 0 HB2 TYR A 35 4.836 1.518 -8.099 1.00 21.32 H new ATOM 0 HB3 TYR A 35 5.706 2.716 -9.035 1.00 21.32 H new ATOM 0 HD1 TYR A 35 6.756 1.508 -5.630 1.00 40.11 H new ATOM 0 HD2 TYR A 35 7.424 1.316 -9.878 1.00 73.25 H new ATOM 0 HE1 TYR A 35 8.885 0.298 -5.235 1.00 13.00 H new ATOM 0 HE2 TYR A 35 9.503 0.018 -9.496 1.00 0.10 H new ATOM 0 HH TYR A 35 10.912 -0.829 -8.002 1.00 20.21 H new ATOM 524 N GLU A 36 6.663 4.354 -5.403 1.00 3.32 N ATOM 525 CA GLU A 36 7.879 4.993 -4.937 1.00 4.33 C ATOM 526 C GLU A 36 9.037 4.062 -5.300 1.00 30.43 C ATOM 527 O GLU A 36 9.367 3.159 -4.539 1.00 45.44 O ATOM 528 CB GLU A 36 7.765 5.294 -3.432 1.00 12.12 C ATOM 529 CG GLU A 36 7.626 6.799 -3.168 1.00 65.11 C ATOM 530 CD GLU A 36 6.428 7.424 -3.884 1.00 70.21 C ATOM 531 OE1 GLU A 36 5.298 7.266 -3.365 1.00 70.43 O ATOM 532 OE2 GLU A 36 6.654 8.117 -4.906 1.00 33.11 O ATOM 0 H GLU A 36 6.092 3.950 -4.661 1.00 3.32 H new ATOM 0 HA GLU A 36 8.055 5.959 -5.411 1.00 4.33 H new ATOM 0 HB2 GLU A 36 6.903 4.770 -3.020 1.00 12.12 H new ATOM 0 HB3 GLU A 36 8.646 4.913 -2.916 1.00 12.12 H new ATOM 0 HG2 GLU A 36 7.529 6.966 -2.095 1.00 65.11 H new ATOM 0 HG3 GLU A 36 8.537 7.304 -3.488 1.00 65.11 H new ATOM 537 N SER A 37 9.627 4.234 -6.485 1.00 10.23 N ATOM 538 CA SER A 37 10.699 3.369 -6.961 1.00 51.04 C ATOM 539 C SER A 37 12.010 3.600 -6.204 1.00 54.15 C ATOM 540 O SER A 37 12.851 2.699 -6.163 1.00 44.02 O ATOM 541 CB SER A 37 10.868 3.530 -8.479 1.00 44.13 C ATOM 542 OG SER A 37 10.805 4.886 -8.887 1.00 24.41 O ATOM 0 H SER A 37 9.373 4.976 -7.137 1.00 10.23 H new ATOM 0 HA SER A 37 10.418 2.336 -6.757 1.00 51.04 H new ATOM 0 HB2 SER A 37 11.825 3.106 -8.783 1.00 44.13 H new ATOM 0 HB3 SER A 37 10.091 2.962 -8.991 1.00 44.13 H new ATOM 0 HG SER A 37 10.919 4.941 -9.859 1.00 24.41 H new ATOM 547 N SER A 38 12.173 4.775 -5.586 1.00 73.35 N ATOM 548 CA SER A 38 13.377 5.165 -4.863 1.00 44.11 C ATOM 549 C SER A 38 13.185 5.191 -3.343 1.00 21.51 C ATOM 550 O SER A 38 14.171 5.319 -2.620 1.00 61.42 O ATOM 551 CB SER A 38 13.808 6.554 -5.344 1.00 44.32 C ATOM 552 OG SER A 38 13.967 6.602 -6.752 1.00 72.23 O ATOM 0 H SER A 38 11.451 5.495 -5.578 1.00 73.35 H new ATOM 0 HA SER A 38 14.141 4.416 -5.071 1.00 44.11 H new ATOM 0 HB2 SER A 38 13.065 7.291 -5.038 1.00 44.32 H new ATOM 0 HB3 SER A 38 14.747 6.829 -4.863 1.00 44.32 H new ATOM 0 HG SER A 38 14.240 7.504 -7.020 1.00 72.23 H new ATOM 557 N LEU A 39 11.944 5.113 -2.855 1.00 10.02 N ATOM 558 CA LEU A 39 11.550 5.145 -1.456 1.00 74.44 C ATOM 559 C LEU A 39 10.789 3.850 -1.140 1.00 43.32 C ATOM 560 O LEU A 39 10.799 2.922 -1.941 1.00 1.41 O ATOM 561 CB LEU A 39 10.708 6.397 -1.182 1.00 2.13 C ATOM 562 CG LEU A 39 11.536 7.682 -1.156 1.00 51.43 C ATOM 563 CD1 LEU A 39 11.956 8.203 -2.529 1.00 33.44 C ATOM 564 CD2 LEU A 39 10.735 8.769 -0.442 1.00 2.21 C ATOM 0 H LEU A 39 11.139 5.020 -3.474 1.00 10.02 H new ATOM 0 HA LEU A 39 12.422 5.201 -0.805 1.00 74.44 H new ATOM 0 HB2 LEU A 39 9.937 6.484 -1.948 1.00 2.13 H new ATOM 0 HB3 LEU A 39 10.197 6.282 -0.226 1.00 2.13 H new ATOM 0 HG LEU A 39 12.459 7.434 -0.632 1.00 51.43 H new ATOM 0 HD11 LEU A 39 12.538 9.117 -2.409 1.00 33.44 H new ATOM 0 HD12 LEU A 39 12.561 7.450 -3.034 1.00 33.44 H new ATOM 0 HD13 LEU A 39 11.068 8.414 -3.125 1.00 33.44 H new ATOM 0 HD21 LEU A 39 11.315 9.691 -0.417 1.00 2.21 H new ATOM 0 HD22 LEU A 39 9.801 8.943 -0.976 1.00 2.21 H new ATOM 0 HD23 LEU A 39 10.517 8.450 0.577 1.00 2.21 H new ATOM 575 N GLU A 40 10.108 3.758 0.002 1.00 21.32 N ATOM 576 CA GLU A 40 9.411 2.557 0.425 1.00 72.15 C ATOM 577 C GLU A 40 7.956 2.936 0.743 1.00 53.54 C ATOM 578 O GLU A 40 7.587 2.991 1.915 1.00 30.40 O ATOM 579 CB GLU A 40 10.126 1.884 1.613 1.00 4.44 C ATOM 580 CG GLU A 40 11.645 1.677 1.469 1.00 4.31 C ATOM 581 CD GLU A 40 12.485 2.888 1.892 1.00 73.03 C ATOM 582 OE1 GLU A 40 12.102 3.607 2.844 1.00 5.22 O ATOM 583 OE2 GLU A 40 13.604 3.071 1.367 1.00 45.23 O ATOM 0 H GLU A 40 10.028 4.530 0.664 1.00 21.32 H new ATOM 0 HA GLU A 40 9.414 1.815 -0.374 1.00 72.15 H new ATOM 0 HB2 GLU A 40 9.946 2.484 2.505 1.00 4.44 H new ATOM 0 HB3 GLU A 40 9.663 0.912 1.784 1.00 4.44 H new ATOM 0 HG2 GLU A 40 11.942 0.816 2.067 1.00 4.31 H new ATOM 0 HG3 GLU A 40 11.871 1.437 0.430 1.00 4.31 H new ATOM 588 N SER A 41 7.126 3.306 -0.243 1.00 1.33 N ATOM 589 CA SER A 41 5.804 3.905 0.013 1.00 3.30 C ATOM 590 C SER A 41 4.759 3.098 -0.756 1.00 24.43 C ATOM 591 O SER A 41 5.147 2.313 -1.621 1.00 12.14 O ATOM 592 CB SER A 41 5.901 5.374 -0.418 1.00 44.45 C ATOM 593 OG SER A 41 5.280 6.271 0.476 1.00 2.14 O ATOM 0 H SER A 41 7.348 3.201 -1.233 1.00 1.33 H new ATOM 0 HA SER A 41 5.502 3.880 1.060 1.00 3.30 H new ATOM 0 HB2 SER A 41 6.952 5.645 -0.519 1.00 44.45 H new ATOM 0 HB3 SER A 41 5.448 5.485 -1.403 1.00 44.45 H new ATOM 0 HG SER A 41 4.569 5.806 0.965 1.00 2.14 H new ATOM 598 N LEU A 42 3.460 3.224 -0.472 1.00 34.10 N ATOM 599 CA LEU A 42 2.415 2.545 -1.248 1.00 24.40 C ATOM 600 C LEU A 42 1.113 3.321 -1.092 1.00 54.24 C ATOM 601 O LEU A 42 0.594 3.413 0.023 1.00 45.35 O ATOM 602 CB LEU A 42 2.262 1.078 -0.789 1.00 54.51 C ATOM 603 CG LEU A 42 1.489 0.127 -1.735 1.00 54.43 C ATOM 604 CD1 LEU A 42 0.059 0.559 -2.084 1.00 34.44 C ATOM 605 CD2 LEU A 42 2.258 -0.165 -3.016 1.00 34.22 C ATOM 0 H LEU A 42 3.104 3.794 0.295 1.00 34.10 H new ATOM 0 HA LEU A 42 2.690 2.520 -2.303 1.00 24.40 H new ATOM 0 HB2 LEU A 42 3.259 0.665 -0.633 1.00 54.51 H new ATOM 0 HB3 LEU A 42 1.761 1.076 0.179 1.00 54.51 H new ATOM 0 HG LEU A 42 1.396 -0.783 -1.143 1.00 54.43 H new ATOM 0 HD11 LEU A 42 -0.391 -0.177 -2.751 1.00 34.44 H new ATOM 0 HD12 LEU A 42 -0.532 0.631 -1.171 1.00 34.44 H new ATOM 0 HD13 LEU A 42 0.083 1.530 -2.578 1.00 34.44 H new ATOM 0 HD21 LEU A 42 1.674 -0.836 -3.646 1.00 34.22 H new ATOM 0 HD22 LEU A 42 2.441 0.767 -3.551 1.00 34.22 H new ATOM 0 HD23 LEU A 42 3.210 -0.635 -2.770 1.00 34.22 H new ATOM 616 N VAL A 43 0.592 3.895 -2.183 1.00 31.02 N ATOM 617 CA VAL A 43 -0.660 4.650 -2.180 1.00 10.30 C ATOM 618 C VAL A 43 -1.447 4.350 -3.471 1.00 61.12 C ATOM 619 O VAL A 43 -0.860 3.960 -4.494 1.00 12.41 O ATOM 620 CB VAL A 43 -0.357 6.161 -2.002 1.00 4.33 C ATOM 621 CG1 VAL A 43 -1.618 6.947 -1.606 1.00 24.34 C ATOM 622 CG2 VAL A 43 0.754 6.474 -0.983 1.00 22.21 C ATOM 0 H VAL A 43 1.035 3.846 -3.101 1.00 31.02 H new ATOM 0 HA VAL A 43 -1.286 4.346 -1.341 1.00 10.30 H new ATOM 0 HB VAL A 43 0.001 6.477 -2.982 1.00 4.33 H new ATOM 0 HG11 VAL A 43 -1.368 8.002 -1.490 1.00 24.34 H new ATOM 0 HG12 VAL A 43 -2.374 6.837 -2.383 1.00 24.34 H new ATOM 0 HG13 VAL A 43 -2.007 6.561 -0.664 1.00 24.34 H new ATOM 0 HG21 VAL A 43 0.899 7.553 -0.923 1.00 22.21 H new ATOM 0 HG22 VAL A 43 0.468 6.091 -0.003 1.00 22.21 H new ATOM 0 HG23 VAL A 43 1.683 6.000 -1.300 1.00 22.21 H new ATOM 632 N GLY A 44 -2.769 4.554 -3.449 1.00 33.42 N ATOM 633 CA GLY A 44 -3.643 4.361 -4.605 1.00 41.11 C ATOM 634 C GLY A 44 -5.051 3.856 -4.265 1.00 12.54 C ATOM 635 O GLY A 44 -5.773 3.448 -5.177 1.00 23.24 O ATOM 0 H GLY A 44 -3.266 4.862 -2.614 1.00 33.42 H new ATOM 0 HA2 GLY A 44 -3.730 5.307 -5.140 1.00 41.11 H new ATOM 0 HA3 GLY A 44 -3.172 3.652 -5.286 1.00 41.11 H new ATOM 639 N GLY A 45 -5.459 3.842 -2.989 1.00 25.11 N ATOM 640 CA GLY A 45 -6.726 3.272 -2.550 1.00 30.13 C ATOM 641 C GLY A 45 -6.828 1.759 -2.729 1.00 5.34 C ATOM 642 O GLY A 45 -5.961 1.113 -3.322 1.00 23.04 O ATOM 0 H GLY A 45 -4.905 4.234 -2.227 1.00 25.11 H new ATOM 0 HA2 GLY A 45 -6.874 3.513 -1.497 1.00 30.13 H new ATOM 0 HA3 GLY A 45 -7.536 3.747 -3.103 1.00 30.13 H new ATOM 646 N VAL A 46 -7.903 1.194 -2.188 1.00 65.13 N ATOM 647 CA VAL A 46 -8.316 -0.184 -2.385 1.00 35.04 C ATOM 648 C VAL A 46 -9.827 -0.228 -2.466 1.00 42.14 C ATOM 649 O VAL A 46 -10.509 0.417 -1.672 1.00 51.31 O ATOM 650 CB VAL A 46 -7.830 -1.104 -1.252 1.00 63.41 C ATOM 651 CG1 VAL A 46 -6.388 -1.538 -1.477 1.00 41.23 C ATOM 652 CG2 VAL A 46 -7.964 -0.517 0.153 1.00 73.33 C ATOM 0 H VAL A 46 -8.534 1.709 -1.575 1.00 65.13 H new ATOM 0 HA VAL A 46 -7.867 -0.547 -3.309 1.00 35.04 H new ATOM 0 HB VAL A 46 -8.500 -1.963 -1.295 1.00 63.41 H new ATOM 0 HG11 VAL A 46 -6.072 -2.187 -0.661 1.00 41.23 H new ATOM 0 HG12 VAL A 46 -6.314 -2.079 -2.420 1.00 41.23 H new ATOM 0 HG13 VAL A 46 -5.745 -0.659 -1.511 1.00 41.23 H new ATOM 0 HG21 VAL A 46 -7.597 -1.237 0.885 1.00 73.33 H new ATOM 0 HG22 VAL A 46 -7.379 0.400 0.221 1.00 73.33 H new ATOM 0 HG23 VAL A 46 -9.012 -0.296 0.356 1.00 73.33 H new ATOM 662 N ILE A 47 -10.329 -0.990 -3.430 1.00 42.32 N ATOM 663 CA ILE A 47 -11.737 -1.067 -3.776 1.00 24.03 C ATOM 664 C ILE A 47 -12.148 -2.459 -3.350 1.00 22.24 C ATOM 665 O ILE A 47 -11.619 -3.431 -3.886 1.00 23.11 O ATOM 666 CB ILE A 47 -11.890 -0.846 -5.292 1.00 73.20 C ATOM 667 CG1 ILE A 47 -11.406 0.564 -5.684 1.00 3.25 C ATOM 668 CG2 ILE A 47 -13.327 -1.062 -5.792 1.00 35.02 C ATOM 669 CD1 ILE A 47 -10.965 0.642 -7.139 1.00 44.53 C ATOM 0 H ILE A 47 -9.744 -1.591 -4.011 1.00 42.32 H new ATOM 0 HA ILE A 47 -12.360 -0.314 -3.293 1.00 24.03 H new ATOM 0 HB ILE A 47 -11.267 -1.599 -5.775 1.00 73.20 H new ATOM 0 HG12 ILE A 47 -12.208 1.282 -5.511 1.00 3.25 H new ATOM 0 HG13 ILE A 47 -10.576 0.853 -5.039 1.00 3.25 H new ATOM 0 HG21 ILE A 47 -13.368 -0.891 -6.868 1.00 35.02 H new ATOM 0 HG22 ILE A 47 -13.638 -2.084 -5.575 1.00 35.02 H new ATOM 0 HG23 ILE A 47 -13.996 -0.364 -5.288 1.00 35.02 H new ATOM 0 HD11 ILE A 47 -10.633 1.655 -7.365 1.00 44.53 H new ATOM 0 HD12 ILE A 47 -10.144 -0.055 -7.308 1.00 44.53 H new ATOM 0 HD13 ILE A 47 -11.802 0.381 -7.787 1.00 44.53 H new ATOM 680 N PHE A 48 -13.014 -2.560 -2.352 1.00 41.10 N ATOM 681 CA PHE A 48 -13.617 -3.825 -1.931 1.00 13.22 C ATOM 682 C PHE A 48 -14.702 -4.238 -2.937 1.00 11.14 C ATOM 683 O PHE A 48 -15.252 -3.387 -3.639 1.00 60.40 O ATOM 684 CB PHE A 48 -14.235 -3.676 -0.526 1.00 52.23 C ATOM 685 CG PHE A 48 -13.404 -4.245 0.609 1.00 43.51 C ATOM 686 CD1 PHE A 48 -12.007 -4.072 0.640 1.00 22.23 C ATOM 687 CD2 PHE A 48 -14.031 -4.991 1.626 1.00 43.42 C ATOM 688 CE1 PHE A 48 -11.245 -4.700 1.639 1.00 60.44 C ATOM 689 CE2 PHE A 48 -13.269 -5.616 2.625 1.00 3.45 C ATOM 690 CZ PHE A 48 -11.870 -5.484 2.624 1.00 42.20 C ATOM 0 H PHE A 48 -13.324 -1.758 -1.803 1.00 41.10 H new ATOM 0 HA PHE A 48 -12.845 -4.594 -1.896 1.00 13.22 H new ATOM 0 HB2 PHE A 48 -14.408 -2.617 -0.333 1.00 52.23 H new ATOM 0 HB3 PHE A 48 -15.210 -4.164 -0.522 1.00 52.23 H new ATOM 0 HD1 PHE A 48 -11.522 -3.457 -0.104 1.00 22.23 H new ATOM 0 HD2 PHE A 48 -15.107 -5.083 1.637 1.00 43.42 H new ATOM 0 HE1 PHE A 48 -10.172 -4.580 1.650 1.00 60.44 H new ATOM 0 HE2 PHE A 48 -13.757 -6.197 3.393 1.00 3.45 H new ATOM 0 HZ PHE A 48 -11.278 -5.983 3.377 1.00 42.20 H new ATOM 699 N GLU A 49 -15.075 -5.519 -2.946 1.00 24.33 N ATOM 700 CA GLU A 49 -16.269 -6.011 -3.645 1.00 44.13 C ATOM 701 C GLU A 49 -17.524 -5.492 -2.934 1.00 12.51 C ATOM 702 O GLU A 49 -18.502 -5.105 -3.563 1.00 3.11 O ATOM 703 CB GLU A 49 -16.270 -7.552 -3.686 1.00 11.52 C ATOM 704 CG GLU A 49 -15.933 -8.162 -5.055 1.00 42.34 C ATOM 705 CD GLU A 49 -17.050 -7.999 -6.088 1.00 53.53 C ATOM 706 OE1 GLU A 49 -17.234 -6.885 -6.635 1.00 64.01 O ATOM 707 OE2 GLU A 49 -17.704 -9.015 -6.427 1.00 73.13 O ATOM 0 H GLU A 49 -14.554 -6.252 -2.465 1.00 24.33 H new ATOM 0 HA GLU A 49 -16.262 -5.645 -4.672 1.00 44.13 H new ATOM 0 HB2 GLU A 49 -15.552 -7.921 -2.953 1.00 11.52 H new ATOM 0 HB3 GLU A 49 -17.253 -7.909 -3.377 1.00 11.52 H new ATOM 0 HG2 GLU A 49 -15.025 -7.697 -5.437 1.00 42.34 H new ATOM 0 HG3 GLU A 49 -15.718 -9.223 -4.928 1.00 42.34 H new ATOM 712 N ASP A 50 -17.474 -5.416 -1.602 1.00 41.44 N ATOM 713 CA ASP A 50 -18.564 -5.054 -0.692 1.00 53.24 C ATOM 714 C ASP A 50 -18.734 -3.527 -0.619 1.00 35.42 C ATOM 715 O ASP A 50 -19.184 -2.969 0.381 1.00 12.43 O ATOM 716 CB ASP A 50 -18.278 -5.697 0.670 1.00 51.14 C ATOM 717 CG ASP A 50 -19.431 -5.582 1.664 1.00 34.41 C ATOM 718 OD1 ASP A 50 -20.592 -5.887 1.305 1.00 34.25 O ATOM 719 OD2 ASP A 50 -19.161 -5.194 2.823 1.00 63.31 O ATOM 0 H ASP A 50 -16.612 -5.620 -1.096 1.00 41.44 H new ATOM 0 HA ASP A 50 -19.518 -5.434 -1.058 1.00 53.24 H new ATOM 0 HB2 ASP A 50 -18.044 -6.751 0.521 1.00 51.14 H new ATOM 0 HB3 ASP A 50 -17.392 -5.232 1.101 1.00 51.14 H new ATOM 723 N GLY A 51 -18.319 -2.838 -1.678 1.00 52.32 N ATOM 724 CA GLY A 51 -18.491 -1.421 -1.927 1.00 73.30 C ATOM 725 C GLY A 51 -17.773 -0.514 -0.947 1.00 42.22 C ATOM 726 O GLY A 51 -18.394 0.413 -0.416 1.00 61.00 O ATOM 0 H GLY A 51 -17.816 -3.296 -2.438 1.00 52.32 H new ATOM 0 HA2 GLY A 51 -18.138 -1.197 -2.934 1.00 73.30 H new ATOM 0 HA3 GLY A 51 -19.556 -1.188 -1.903 1.00 73.30 H new ATOM 730 N ARG A 52 -16.488 -0.756 -0.674 1.00 41.42 N ATOM 731 CA ARG A 52 -15.722 0.023 0.286 1.00 71.12 C ATOM 732 C ARG A 52 -14.443 0.496 -0.388 1.00 12.21 C ATOM 733 O ARG A 52 -13.497 -0.287 -0.487 1.00 32.22 O ATOM 734 CB ARG A 52 -15.501 -0.732 1.604 1.00 71.22 C ATOM 735 CG ARG A 52 -16.741 -1.491 2.079 1.00 54.14 C ATOM 736 CD ARG A 52 -16.533 -2.225 3.402 1.00 54.11 C ATOM 737 NE ARG A 52 -17.764 -2.944 3.758 1.00 15.22 N ATOM 738 CZ ARG A 52 -18.811 -2.460 4.428 1.00 71.33 C ATOM 739 NH1 ARG A 52 -18.750 -1.281 5.040 1.00 54.44 N ATOM 740 NH2 ARG A 52 -19.905 -3.200 4.488 1.00 22.21 N ATOM 0 H ARG A 52 -15.953 -1.502 -1.118 1.00 41.42 H new ATOM 0 HA ARG A 52 -16.286 0.906 0.587 1.00 71.12 H new ATOM 0 HB2 ARG A 52 -14.678 -1.436 1.478 1.00 71.22 H new ATOM 0 HB3 ARG A 52 -15.199 -0.023 2.375 1.00 71.22 H new ATOM 0 HG2 ARG A 52 -17.568 -0.789 2.187 1.00 54.14 H new ATOM 0 HG3 ARG A 52 -17.032 -2.211 1.314 1.00 54.14 H new ATOM 0 HD2 ARG A 52 -15.702 -2.925 3.316 1.00 54.11 H new ATOM 0 HD3 ARG A 52 -16.273 -1.516 4.188 1.00 54.11 H new ATOM 0 HE ARG A 52 -17.824 -3.918 3.461 1.00 15.22 H new ATOM 0 HH11 ARG A 52 -17.892 -0.730 5.002 1.00 54.44 H new ATOM 0 HH12 ARG A 52 -19.561 -0.927 5.548 1.00 54.44 H new ATOM 0 HH21 ARG A 52 -19.930 -4.111 4.030 1.00 22.21 H new ATOM 0 HH22 ARG A 52 -20.724 -2.860 4.992 1.00 22.21 H new ATOM 751 N HIS A 53 -14.437 1.710 -0.943 1.00 54.11 N ATOM 752 CA HIS A 53 -13.214 2.308 -1.465 1.00 52.14 C ATOM 753 C HIS A 53 -12.547 3.085 -0.340 1.00 72.42 C ATOM 754 O HIS A 53 -13.026 4.150 0.050 1.00 70.34 O ATOM 755 CB HIS A 53 -13.447 3.198 -2.692 1.00 74.33 C ATOM 756 CG HIS A 53 -12.209 3.474 -3.522 1.00 74.24 C ATOM 757 ND1 HIS A 53 -10.905 3.143 -3.248 1.00 32.44 N flip ATOM 758 CD2 HIS A 53 -12.219 4.127 -4.732 1.00 24.00 C flip ATOM 759 CE1 HIS A 53 -10.109 3.592 -4.304 1.00 63.44 C flip ATOM 760 NE2 HIS A 53 -10.956 4.167 -5.180 1.00 10.11 N flip ATOM 0 H HIS A 53 -15.267 2.295 -1.041 1.00 54.11 H new ATOM 0 HA HIS A 53 -12.564 1.506 -1.815 1.00 52.14 H new ATOM 0 HB2 HIS A 53 -14.196 2.727 -3.328 1.00 74.33 H new ATOM 0 HB3 HIS A 53 -13.864 4.149 -2.360 1.00 74.33 H new ATOM 0 HD1 HIS A 53 -10.575 2.653 -2.416 1.00 32.44 H new ATOM 0 HD2 HIS A 53 -13.086 4.534 -5.231 1.00 24.00 H new ATOM 0 HE1 HIS A 53 -9.037 3.498 -4.399 1.00 63.44 H new ATOM 767 N TYR A 54 -11.430 2.577 0.174 1.00 22.12 N ATOM 768 CA TYR A 54 -10.670 3.269 1.203 1.00 24.23 C ATOM 769 C TYR A 54 -9.296 3.638 0.646 1.00 13.52 C ATOM 770 O TYR A 54 -8.567 2.776 0.151 1.00 61.21 O ATOM 771 CB TYR A 54 -10.595 2.398 2.466 1.00 3.43 C ATOM 772 CG TYR A 54 -11.920 2.083 3.124 1.00 73.44 C ATOM 773 CD1 TYR A 54 -12.682 3.152 3.596 1.00 52.42 C ATOM 774 CD2 TYR A 54 -12.380 0.771 3.323 1.00 34.13 C ATOM 775 CE1 TYR A 54 -13.906 2.965 4.242 1.00 10.54 C ATOM 776 CE2 TYR A 54 -13.598 0.556 4.003 1.00 13.13 C ATOM 777 CZ TYR A 54 -14.386 1.652 4.444 1.00 42.40 C ATOM 778 OH TYR A 54 -15.602 1.452 5.035 1.00 25.03 O ATOM 0 H TYR A 54 -11.032 1.682 -0.110 1.00 22.12 H new ATOM 0 HA TYR A 54 -11.163 4.197 1.492 1.00 24.23 H new ATOM 0 HB2 TYR A 54 -10.105 1.459 2.209 1.00 3.43 H new ATOM 0 HB3 TYR A 54 -9.959 2.900 3.194 1.00 3.43 H new ATOM 0 HD1 TYR A 54 -12.313 4.158 3.457 1.00 52.42 H new ATOM 0 HD2 TYR A 54 -11.806 -0.068 2.958 1.00 34.13 H new ATOM 0 HE1 TYR A 54 -14.479 3.815 4.583 1.00 10.54 H new ATOM 0 HE2 TYR A 54 -13.934 -0.453 4.190 1.00 13.13 H new ATOM 0 HH TYR A 54 -15.781 0.491 5.097 1.00 25.03 H new ATOM 787 N THR A 55 -8.910 4.908 0.760 1.00 3.51 N ATOM 788 CA THR A 55 -7.568 5.409 0.460 1.00 10.30 C ATOM 789 C THR A 55 -6.594 4.703 1.399 1.00 45.41 C ATOM 790 O THR A 55 -6.707 4.871 2.609 1.00 14.54 O ATOM 791 CB THR A 55 -7.550 6.941 0.620 1.00 62.25 C ATOM 792 OG1 THR A 55 -8.350 7.379 1.708 1.00 33.41 O ATOM 793 CG2 THR A 55 -8.137 7.578 -0.636 1.00 44.45 C ATOM 0 H THR A 55 -9.544 5.642 1.075 1.00 3.51 H new ATOM 0 HA THR A 55 -7.271 5.198 -0.567 1.00 10.30 H new ATOM 0 HB THR A 55 -6.514 7.231 0.794 1.00 62.25 H new ATOM 0 HG1 THR A 55 -8.308 8.356 1.773 1.00 33.41 H new ATOM 0 HG21 THR A 55 -8.128 8.663 -0.532 1.00 44.45 H new ATOM 0 HG22 THR A 55 -7.540 7.292 -1.502 1.00 44.45 H new ATOM 0 HG23 THR A 55 -9.162 7.235 -0.773 1.00 44.45 H new ATOM 801 N PHE A 56 -5.740 3.802 0.899 1.00 12.13 N ATOM 802 CA PHE A 56 -4.693 3.180 1.705 1.00 70.41 C ATOM 803 C PHE A 56 -3.454 3.991 1.392 1.00 50.11 C ATOM 804 O PHE A 56 -3.112 4.141 0.215 1.00 63.13 O ATOM 805 CB PHE A 56 -4.516 1.675 1.383 1.00 31.03 C ATOM 806 CG PHE A 56 -4.177 0.701 2.507 1.00 11.10 C ATOM 807 CD1 PHE A 56 -5.148 0.327 3.455 1.00 52.31 C ATOM 808 CD2 PHE A 56 -2.935 0.046 2.539 1.00 14.41 C ATOM 809 CE1 PHE A 56 -4.898 -0.647 4.430 1.00 21.35 C ATOM 810 CE2 PHE A 56 -2.695 -0.963 3.493 1.00 1.23 C ATOM 811 CZ PHE A 56 -3.670 -1.313 4.439 1.00 5.35 C ATOM 0 H PHE A 56 -5.758 3.488 -0.071 1.00 12.13 H new ATOM 0 HA PHE A 56 -4.931 3.191 2.769 1.00 70.41 H new ATOM 0 HB2 PHE A 56 -5.440 1.329 0.919 1.00 31.03 H new ATOM 0 HB3 PHE A 56 -3.731 1.592 0.631 1.00 31.03 H new ATOM 0 HD1 PHE A 56 -6.116 0.806 3.430 1.00 52.31 H new ATOM 0 HD2 PHE A 56 -2.164 0.316 1.832 1.00 14.41 H new ATOM 0 HE1 PHE A 56 -5.649 -0.881 5.170 1.00 21.35 H new ATOM 0 HE2 PHE A 56 -1.744 -1.476 3.496 1.00 1.23 H new ATOM 0 HZ PHE A 56 -3.474 -2.088 5.165 1.00 5.35 H new ATOM 820 N VAL A 57 -2.835 4.553 2.422 1.00 10.31 N ATOM 821 CA VAL A 57 -1.592 5.282 2.313 1.00 70.44 C ATOM 822 C VAL A 57 -0.661 4.687 3.361 1.00 41.45 C ATOM 823 O VAL A 57 -0.963 4.657 4.554 1.00 50.53 O ATOM 824 CB VAL A 57 -1.826 6.805 2.402 1.00 62.01 C ATOM 825 CG1 VAL A 57 -2.679 7.271 3.583 1.00 10.43 C ATOM 826 CG2 VAL A 57 -0.494 7.557 2.459 1.00 1.53 C ATOM 0 H VAL A 57 -3.197 4.510 3.375 1.00 10.31 H new ATOM 0 HA VAL A 57 -1.117 5.173 1.338 1.00 70.44 H new ATOM 0 HB VAL A 57 -2.386 7.035 1.495 1.00 62.01 H new ATOM 0 HG11 VAL A 57 -2.782 8.356 3.552 1.00 10.43 H new ATOM 0 HG12 VAL A 57 -3.665 6.811 3.523 1.00 10.43 H new ATOM 0 HG13 VAL A 57 -2.198 6.979 4.517 1.00 10.43 H new ATOM 0 HG21 VAL A 57 -0.684 8.629 2.521 1.00 1.53 H new ATOM 0 HG22 VAL A 57 0.068 7.236 3.336 1.00 1.53 H new ATOM 0 HG23 VAL A 57 0.084 7.342 1.560 1.00 1.53 H new ATOM 836 N TYR A 58 0.431 4.122 2.869 1.00 71.24 N ATOM 837 CA TYR A 58 1.586 3.729 3.651 1.00 3.31 C ATOM 838 C TYR A 58 2.616 4.858 3.526 1.00 14.13 C ATOM 839 O TYR A 58 2.890 5.333 2.419 1.00 34.20 O ATOM 840 CB TYR A 58 2.086 2.372 3.125 1.00 45.52 C ATOM 841 CG TYR A 58 3.135 1.642 3.949 1.00 11.30 C ATOM 842 CD1 TYR A 58 3.100 1.653 5.358 1.00 1.40 C ATOM 843 CD2 TYR A 58 4.116 0.874 3.294 1.00 31.41 C ATOM 844 CE1 TYR A 58 4.059 0.956 6.110 1.00 34.42 C ATOM 845 CE2 TYR A 58 5.050 0.133 4.037 1.00 22.03 C ATOM 846 CZ TYR A 58 5.028 0.172 5.450 1.00 62.01 C ATOM 847 OH TYR A 58 5.909 -0.578 6.168 1.00 62.35 O ATOM 0 H TYR A 58 0.538 3.918 1.875 1.00 71.24 H new ATOM 0 HA TYR A 58 1.367 3.591 4.710 1.00 3.31 H new ATOM 0 HB2 TYR A 58 1.224 1.714 3.020 1.00 45.52 H new ATOM 0 HB3 TYR A 58 2.492 2.528 2.126 1.00 45.52 H new ATOM 0 HD1 TYR A 58 2.324 2.206 5.867 1.00 1.40 H new ATOM 0 HD2 TYR A 58 4.151 0.854 2.215 1.00 31.41 H new ATOM 0 HE1 TYR A 58 4.055 1.020 7.188 1.00 34.42 H new ATOM 0 HE2 TYR A 58 5.788 -0.469 3.527 1.00 22.03 H new ATOM 0 HH TYR A 58 6.506 -1.057 5.556 1.00 62.35 H new ATOM 856 N GLU A 59 3.139 5.336 4.652 1.00 11.54 N ATOM 857 CA GLU A 59 4.250 6.285 4.763 1.00 53.33 C ATOM 858 C GLU A 59 5.513 5.493 5.093 1.00 13.52 C ATOM 859 O GLU A 59 5.575 4.315 4.738 1.00 52.43 O ATOM 860 CB GLU A 59 3.921 7.430 5.741 1.00 12.51 C ATOM 861 CG GLU A 59 3.885 7.009 7.218 1.00 10.10 C ATOM 862 CD GLU A 59 5.092 7.478 8.024 1.00 3.51 C ATOM 863 OE1 GLU A 59 5.241 8.710 8.213 1.00 1.54 O ATOM 864 OE2 GLU A 59 5.911 6.619 8.414 1.00 24.21 O ATOM 0 H GLU A 59 2.780 5.057 5.565 1.00 11.54 H new ATOM 0 HA GLU A 59 4.426 6.801 3.819 1.00 53.33 H new ATOM 0 HB2 GLU A 59 4.661 8.221 5.619 1.00 12.51 H new ATOM 0 HB3 GLU A 59 2.954 7.855 5.473 1.00 12.51 H new ATOM 0 HG2 GLU A 59 2.979 7.404 7.676 1.00 10.10 H new ATOM 0 HG3 GLU A 59 3.823 5.922 7.274 1.00 10.10 H new ATOM 869 N ASN A 60 6.593 6.131 5.566 1.00 54.45 N ATOM 870 CA ASN A 60 7.879 5.464 5.770 1.00 23.42 C ATOM 871 C ASN A 60 7.703 4.117 6.460 1.00 1.11 C ATOM 872 O ASN A 60 8.265 3.134 5.980 1.00 62.45 O ATOM 873 CB ASN A 60 8.876 6.345 6.545 1.00 12.34 C ATOM 874 CG ASN A 60 10.330 5.847 6.560 1.00 10.52 C ATOM 875 OD1 ASN A 60 11.222 6.574 6.992 1.00 50.54 O ATOM 876 ND2 ASN A 60 10.649 4.656 6.082 1.00 62.42 N ATOM 0 H ASN A 60 6.596 7.120 5.816 1.00 54.45 H new ATOM 0 HA ASN A 60 8.300 5.289 4.780 1.00 23.42 H new ATOM 0 HB2 ASN A 60 8.858 7.347 6.115 1.00 12.34 H new ATOM 0 HB3 ASN A 60 8.531 6.434 7.575 1.00 12.34 H new ATOM 0 HD21 ASN A 60 11.623 4.353 6.076 1.00 62.42 H new ATOM 0 HD22 ASN A 60 9.921 4.040 5.720 1.00 62.42 H new ATOM 882 N GLU A 61 6.954 4.077 7.560 1.00 61.41 N ATOM 883 CA GLU A 61 6.768 2.896 8.394 1.00 34.24 C ATOM 884 C GLU A 61 5.367 2.870 9.043 1.00 11.20 C ATOM 885 O GLU A 61 5.155 2.103 9.987 1.00 42.42 O ATOM 886 CB GLU A 61 7.891 2.798 9.451 1.00 1.42 C ATOM 887 CG GLU A 61 9.312 2.842 8.856 1.00 52.23 C ATOM 888 CD GLU A 61 10.420 2.473 9.840 1.00 2.41 C ATOM 889 OE1 GLU A 61 10.711 3.288 10.750 1.00 23.42 O ATOM 890 OE2 GLU A 61 11.038 1.398 9.648 1.00 14.42 O ATOM 0 H GLU A 61 6.445 4.891 7.904 1.00 61.41 H new ATOM 0 HA GLU A 61 6.832 2.017 7.753 1.00 34.24 H new ATOM 0 HB2 GLU A 61 7.780 3.616 10.162 1.00 1.42 H new ATOM 0 HB3 GLU A 61 7.770 1.870 10.011 1.00 1.42 H new ATOM 0 HG2 GLU A 61 9.358 2.162 8.005 1.00 52.23 H new ATOM 0 HG3 GLU A 61 9.502 3.845 8.474 1.00 52.23 H new ATOM 895 N ASP A 62 4.403 3.684 8.591 1.00 3.50 N ATOM 896 CA ASP A 62 3.092 3.850 9.242 1.00 14.42 C ATOM 897 C ASP A 62 1.938 3.849 8.234 1.00 2.24 C ATOM 898 O ASP A 62 2.128 4.233 7.079 1.00 51.44 O ATOM 899 CB ASP A 62 3.065 5.156 10.052 1.00 12.11 C ATOM 900 CG ASP A 62 2.362 4.913 11.375 1.00 65.42 C ATOM 901 OD1 ASP A 62 1.125 4.751 11.389 1.00 33.21 O ATOM 902 OD2 ASP A 62 3.059 4.765 12.403 1.00 23.43 O ATOM 0 H ASP A 62 4.511 4.254 7.752 1.00 3.50 H new ATOM 0 HA ASP A 62 2.954 2.997 9.906 1.00 14.42 H new ATOM 0 HB2 ASP A 62 4.081 5.510 10.227 1.00 12.11 H new ATOM 0 HB3 ASP A 62 2.549 5.935 9.491 1.00 12.11 H new ATOM 906 N LEU A 63 0.734 3.443 8.644 1.00 54.13 N ATOM 907 CA LEU A 63 -0.372 3.124 7.744 1.00 74.01 C ATOM 908 C LEU A 63 -1.619 3.893 8.185 1.00 61.01 C ATOM 909 O LEU A 63 -2.146 3.682 9.283 1.00 62.41 O ATOM 910 CB LEU A 63 -0.608 1.596 7.731 1.00 11.20 C ATOM 911 CG LEU A 63 -0.654 0.955 6.331 1.00 45.41 C ATOM 912 CD1 LEU A 63 -0.912 -0.544 6.495 1.00 12.42 C ATOM 913 CD2 LEU A 63 -1.754 1.514 5.425 1.00 4.10 C ATOM 0 H LEU A 63 0.498 3.325 9.629 1.00 54.13 H new ATOM 0 HA LEU A 63 -0.132 3.428 6.725 1.00 74.01 H new ATOM 0 HB2 LEU A 63 0.183 1.117 8.307 1.00 11.20 H new ATOM 0 HB3 LEU A 63 -1.547 1.384 8.242 1.00 11.20 H new ATOM 0 HG LEU A 63 0.303 1.177 5.858 1.00 45.41 H new ATOM 0 HD11 LEU A 63 -0.948 -1.017 5.513 1.00 12.42 H new ATOM 0 HD12 LEU A 63 -0.109 -0.989 7.083 1.00 12.42 H new ATOM 0 HD13 LEU A 63 -1.863 -0.696 7.006 1.00 12.42 H new ATOM 0 HD21 LEU A 63 -1.720 1.011 4.458 1.00 4.10 H new ATOM 0 HD22 LEU A 63 -2.727 1.346 5.887 1.00 4.10 H new ATOM 0 HD23 LEU A 63 -1.600 2.584 5.283 1.00 4.10 H new ATOM 924 N VAL A 64 -2.117 4.792 7.340 1.00 62.45 N ATOM 925 CA VAL A 64 -3.264 5.648 7.643 1.00 44.43 C ATOM 926 C VAL A 64 -4.259 5.521 6.480 1.00 31.11 C ATOM 927 O VAL A 64 -3.857 5.193 5.367 1.00 62.34 O ATOM 928 CB VAL A 64 -2.755 7.090 7.889 1.00 14.52 C ATOM 929 CG1 VAL A 64 -3.872 8.009 8.408 1.00 65.23 C ATOM 930 CG2 VAL A 64 -1.594 7.165 8.907 1.00 44.42 C ATOM 0 H VAL A 64 -1.729 4.950 6.410 1.00 62.45 H new ATOM 0 HA VAL A 64 -3.788 5.351 8.551 1.00 44.43 H new ATOM 0 HB VAL A 64 -2.400 7.422 6.913 1.00 14.52 H new ATOM 0 HG11 VAL A 64 -3.474 9.011 8.568 1.00 65.23 H new ATOM 0 HG12 VAL A 64 -4.678 8.051 7.676 1.00 65.23 H new ATOM 0 HG13 VAL A 64 -4.257 7.617 9.349 1.00 65.23 H new ATOM 0 HG21 VAL A 64 -1.286 8.203 9.032 1.00 44.42 H new ATOM 0 HG22 VAL A 64 -1.925 6.767 9.866 1.00 44.42 H new ATOM 0 HG23 VAL A 64 -0.751 6.578 8.542 1.00 44.42 H new ATOM 940 N TYR A 65 -5.555 5.737 6.700 1.00 62.43 N ATOM 941 CA TYR A 65 -6.600 5.705 5.676 1.00 51.21 C ATOM 942 C TYR A 65 -7.714 6.655 6.091 1.00 73.25 C ATOM 943 O TYR A 65 -7.738 7.096 7.241 1.00 70.33 O ATOM 944 CB TYR A 65 -7.196 4.288 5.547 1.00 74.35 C ATOM 945 CG TYR A 65 -7.481 3.576 6.855 1.00 10.13 C ATOM 946 CD1 TYR A 65 -8.512 4.039 7.700 1.00 72.24 C ATOM 947 CD2 TYR A 65 -6.707 2.457 7.229 1.00 45.24 C ATOM 948 CE1 TYR A 65 -8.778 3.361 8.909 1.00 51.25 C ATOM 949 CE2 TYR A 65 -6.976 1.775 8.422 1.00 43.45 C ATOM 950 CZ TYR A 65 -8.025 2.212 9.257 1.00 2.23 C ATOM 951 OH TYR A 65 -8.291 1.524 10.400 1.00 64.22 O ATOM 0 H TYR A 65 -5.920 5.947 7.629 1.00 62.43 H new ATOM 0 HA TYR A 65 -6.165 5.998 4.720 1.00 51.21 H new ATOM 0 HB2 TYR A 65 -8.125 4.354 4.980 1.00 74.35 H new ATOM 0 HB3 TYR A 65 -6.509 3.676 4.963 1.00 74.35 H new ATOM 0 HD1 TYR A 65 -9.093 4.906 7.424 1.00 72.24 H new ATOM 0 HD2 TYR A 65 -5.902 2.124 6.591 1.00 45.24 H new ATOM 0 HE1 TYR A 65 -9.555 3.718 9.569 1.00 51.25 H new ATOM 0 HE2 TYR A 65 -6.382 0.917 8.702 1.00 43.45 H new ATOM 0 HH TYR A 65 -7.676 0.765 10.475 1.00 64.22 H new ATOM 960 N GLU A 66 -8.706 6.846 5.216 1.00 44.24 N ATOM 961 CA GLU A 66 -10.031 7.306 5.614 1.00 23.11 C ATOM 962 C GLU A 66 -11.086 6.667 4.706 1.00 25.44 C ATOM 963 O GLU A 66 -11.599 5.618 5.078 1.00 64.01 O ATOM 964 CB GLU A 66 -10.073 8.835 5.640 1.00 13.34 C ATOM 965 CG GLU A 66 -9.874 9.453 7.034 1.00 14.41 C ATOM 966 CD GLU A 66 -10.200 10.946 7.015 1.00 25.42 C ATOM 967 OE1 GLU A 66 -9.727 11.665 6.108 1.00 34.14 O ATOM 968 OE2 GLU A 66 -11.003 11.406 7.858 1.00 30.14 O ATOM 0 H GLU A 66 -8.609 6.685 4.214 1.00 44.24 H new ATOM 0 HA GLU A 66 -10.262 6.987 6.630 1.00 23.11 H new ATOM 0 HB2 GLU A 66 -9.302 9.219 4.972 1.00 13.34 H new ATOM 0 HB3 GLU A 66 -11.032 9.167 5.243 1.00 13.34 H new ATOM 0 HG2 GLU A 66 -10.513 8.945 7.757 1.00 14.41 H new ATOM 0 HG3 GLU A 66 -8.844 9.305 7.359 1.00 14.41 H new ATOM 973 N GLU A 67 -11.390 7.235 3.536 1.00 41.43 N ATOM 974 CA GLU A 67 -12.404 6.833 2.560 1.00 14.43 C ATOM 975 C GLU A 67 -12.130 7.596 1.265 1.00 42.13 C ATOM 976 O GLU A 67 -11.858 8.800 1.326 1.00 63.35 O ATOM 977 CB GLU A 67 -13.811 7.143 3.101 1.00 73.25 C ATOM 978 CG GLU A 67 -14.884 6.631 2.135 1.00 61.34 C ATOM 979 CD GLU A 67 -16.163 6.215 2.858 1.00 24.00 C ATOM 980 OE1 GLU A 67 -16.239 5.056 3.329 1.00 22.41 O ATOM 981 OE2 GLU A 67 -17.099 7.035 2.981 1.00 33.01 O ATOM 0 H GLU A 67 -10.886 8.064 3.220 1.00 41.43 H new ATOM 0 HA GLU A 67 -12.358 5.760 2.372 1.00 14.43 H new ATOM 0 HB2 GLU A 67 -13.942 6.678 4.078 1.00 73.25 H new ATOM 0 HB3 GLU A 67 -13.924 8.218 3.242 1.00 73.25 H new ATOM 0 HG2 GLU A 67 -15.117 7.409 1.408 1.00 61.34 H new ATOM 0 HG3 GLU A 67 -14.492 5.781 1.577 1.00 61.34 H new ATOM 986 N GLU A 68 -12.152 6.898 0.124 1.00 44.11 N ATOM 987 CA GLU A 68 -11.923 7.483 -1.189 1.00 1.31 C ATOM 988 C GLU A 68 -13.216 8.145 -1.644 1.00 63.31 C ATOM 989 O GLU A 68 -14.215 7.481 -1.939 1.00 54.54 O ATOM 990 CB GLU A 68 -11.431 6.438 -2.208 1.00 22.20 C ATOM 991 CG GLU A 68 -10.440 7.025 -3.243 1.00 10.40 C ATOM 992 CD GLU A 68 -11.003 7.240 -4.656 1.00 61.14 C ATOM 993 OE1 GLU A 68 -12.211 7.526 -4.801 1.00 32.20 O ATOM 994 OE2 GLU A 68 -10.207 7.111 -5.620 1.00 65.02 O ATOM 0 H GLU A 68 -12.333 5.895 0.094 1.00 44.11 H new ATOM 0 HA GLU A 68 -11.130 8.228 -1.122 1.00 1.31 H new ATOM 0 HB2 GLU A 68 -10.949 5.618 -1.676 1.00 22.20 H new ATOM 0 HB3 GLU A 68 -12.289 6.017 -2.732 1.00 22.20 H new ATOM 0 HG2 GLU A 68 -10.075 7.981 -2.868 1.00 10.40 H new ATOM 0 HG3 GLU A 68 -9.579 6.360 -3.312 1.00 10.40 H new