USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -176:sc= 0 (180deg=-0.0299) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -163:sc= -0.0686 (180deg=-0.501) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 6 -28.637 7.264 0.227 1.00 0.51 N ATOM 53 CA VAL A 6 -28.484 6.272 -0.835 1.00 0.33 C ATOM 54 C VAL A 6 -27.042 6.281 -1.326 1.00 0.26 C ATOM 55 O VAL A 6 -26.380 5.246 -1.371 1.00 0.27 O ATOM 56 CB VAL A 6 -29.391 6.575 -2.051 1.00 0.44 C ATOM 57 CG1 VAL A 6 -29.133 5.580 -3.172 1.00 0.98 C ATOM 58 CG2 VAL A 6 -30.864 6.577 -1.675 1.00 1.25 C ATOM 0 HA VAL A 6 -28.765 5.306 -0.416 1.00 0.33 H new ATOM 0 HB VAL A 6 -29.140 7.576 -2.401 1.00 0.44 H new ATOM 0 HG11 VAL A 6 -29.780 5.810 -4.018 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -28.091 5.646 -3.484 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -29.343 4.571 -2.818 1.00 0.98 H new ATOM 0 HG21 VAL A 6 -31.465 6.794 -2.558 1.00 1.25 H new ATOM 0 HG22 VAL A 6 -31.140 5.599 -1.280 1.00 1.25 H new ATOM 0 HG23 VAL A 6 -31.045 7.339 -0.917 1.00 1.25 H new ATOM 68 N PHE A 7 -26.569 7.468 -1.691 1.00 0.25 N ATOM 69 CA PHE A 7 -25.206 7.643 -2.171 1.00 0.22 C ATOM 70 C PHE A 7 -24.204 7.250 -1.093 1.00 0.17 C ATOM 71 O PHE A 7 -23.172 6.654 -1.387 1.00 0.19 O ATOM 72 CB PHE A 7 -24.983 9.096 -2.592 1.00 0.28 C ATOM 73 CG PHE A 7 -23.661 9.339 -3.258 1.00 0.66 C ATOM 74 CD1 PHE A 7 -22.512 9.476 -2.502 1.00 0.65 C ATOM 75 CD2 PHE A 7 -23.569 9.435 -4.637 1.00 1.15 C ATOM 76 CE1 PHE A 7 -21.290 9.705 -3.106 1.00 1.10 C ATOM 77 CE2 PHE A 7 -22.351 9.661 -5.248 1.00 1.61 C ATOM 78 CZ PHE A 7 -21.209 9.797 -4.482 1.00 1.59 C ATOM 0 H PHE A 7 -27.116 8.329 -1.662 1.00 0.25 H new ATOM 0 HA PHE A 7 -25.056 6.995 -3.034 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -25.781 9.394 -3.272 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -25.058 9.735 -1.712 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -22.570 9.403 -1.426 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -24.459 9.332 -5.240 1.00 1.15 H new ATOM 0 HE1 PHE A 7 -20.400 9.812 -2.503 1.00 1.10 H new ATOM 0 HE2 PHE A 7 -22.291 9.731 -6.324 1.00 1.61 H new ATOM 0 HZ PHE A 7 -20.256 9.975 -4.958 1.00 1.59 H new ATOM 88 N THR A 8 -24.504 7.604 0.155 1.00 0.16 N ATOM 89 CA THR A 8 -23.627 7.274 1.268 1.00 0.16 C ATOM 90 C THR A 8 -23.615 5.771 1.490 1.00 0.14 C ATOM 91 O THR A 8 -22.648 5.213 1.987 1.00 0.17 O ATOM 92 CB THR A 8 -24.058 7.982 2.557 1.00 0.24 C ATOM 93 OG1 THR A 8 -24.026 9.401 2.372 1.00 0.38 O ATOM 94 CG2 THR A 8 -23.175 7.596 3.737 1.00 0.30 C ATOM 0 H THR A 8 -25.346 8.118 0.417 1.00 0.16 H new ATOM 0 HA THR A 8 -22.624 7.618 1.014 1.00 0.16 H new ATOM 0 HB THR A 8 -25.076 7.664 2.783 1.00 0.24 H new ATOM 0 HG1 THR A 8 -24.304 9.845 3.200 1.00 0.38 H new ATOM 0 HG21 THR A 8 -23.514 8.119 4.631 1.00 0.30 H new ATOM 0 HG22 THR A 8 -23.237 6.520 3.901 1.00 0.30 H new ATOM 0 HG23 THR A 8 -22.142 7.872 3.524 1.00 0.30 H new ATOM 102 N ASP A 9 -24.726 5.129 1.164 1.00 0.16 N ATOM 103 CA ASP A 9 -24.825 3.685 1.269 1.00 0.20 C ATOM 104 C ASP A 9 -23.898 3.095 0.233 1.00 0.18 C ATOM 105 O ASP A 9 -23.203 2.109 0.468 1.00 0.22 O ATOM 106 CB ASP A 9 -26.253 3.234 1.015 1.00 0.29 C ATOM 107 CG ASP A 9 -26.997 2.904 2.293 1.00 1.38 C ATOM 108 OD1 ASP A 9 -26.896 1.749 2.757 1.00 1.56 O ATOM 109 OD2 ASP A 9 -27.681 3.800 2.830 1.00 2.18 O ATOM 0 H ASP A 9 -25.572 5.587 0.824 1.00 0.16 H new ATOM 0 HA ASP A 9 -24.546 3.353 2.269 1.00 0.20 H new ATOM 0 HB2 ASP A 9 -26.788 4.019 0.480 1.00 0.29 H new ATOM 0 HB3 ASP A 9 -26.243 2.357 0.368 1.00 0.29 H new ATOM 114 N ILE A 10 -23.927 3.727 -0.929 1.00 0.17 N ATOM 115 CA ILE A 10 -23.083 3.362 -2.038 1.00 0.19 C ATOM 116 C ILE A 10 -21.639 3.640 -1.674 1.00 0.14 C ATOM 117 O ILE A 10 -20.726 2.913 -2.057 1.00 0.21 O ATOM 118 CB ILE A 10 -23.461 4.199 -3.268 1.00 0.23 C ATOM 119 CG1 ILE A 10 -24.862 3.820 -3.729 1.00 0.28 C ATOM 120 CG2 ILE A 10 -22.442 4.020 -4.382 1.00 0.29 C ATOM 121 CD1 ILE A 10 -25.368 4.645 -4.892 1.00 0.33 C ATOM 0 H ILE A 10 -24.546 4.514 -1.123 1.00 0.17 H new ATOM 0 HA ILE A 10 -23.214 2.303 -2.263 1.00 0.19 H new ATOM 0 HB ILE A 10 -23.457 5.255 -2.997 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -24.868 2.768 -4.013 1.00 0.28 H new ATOM 0 HG13 ILE A 10 -25.551 3.929 -2.892 1.00 0.28 H new ATOM 0 HG21 ILE A 10 -22.733 4.623 -5.242 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -21.460 4.338 -4.031 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -22.401 2.970 -4.673 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -26.371 4.316 -5.162 1.00 0.33 H new ATOM 0 HD12 ILE A 10 -25.396 5.697 -4.607 1.00 0.33 H new ATOM 0 HD13 ILE A 10 -24.702 4.518 -5.745 1.00 0.33 H new ATOM 133 N LEU A 11 -21.461 4.720 -0.929 1.00 0.08 N ATOM 134 CA LEU A 11 -20.167 5.151 -0.477 1.00 0.12 C ATOM 135 C LEU A 11 -19.669 4.184 0.566 1.00 0.12 C ATOM 136 O LEU A 11 -18.496 3.815 0.607 1.00 0.16 O ATOM 137 CB LEU A 11 -20.309 6.585 0.060 1.00 0.15 C ATOM 138 CG LEU A 11 -20.184 6.813 1.568 1.00 0.93 C ATOM 139 CD1 LEU A 11 -18.815 6.404 2.081 1.00 1.36 C ATOM 140 CD2 LEU A 11 -20.437 8.277 1.895 1.00 1.40 C ATOM 0 H LEU A 11 -22.226 5.322 -0.623 1.00 0.08 H new ATOM 0 HA LEU A 11 -19.433 5.161 -1.283 1.00 0.12 H new ATOM 0 HB2 LEU A 11 -19.556 7.200 -0.432 1.00 0.15 H new ATOM 0 HB3 LEU A 11 -21.283 6.962 -0.253 1.00 0.15 H new ATOM 0 HG LEU A 11 -20.931 6.192 2.062 1.00 0.93 H new ATOM 0 HD11 LEU A 11 -18.762 6.580 3.155 1.00 1.36 H new ATOM 0 HD12 LEU A 11 -18.652 5.346 1.878 1.00 1.36 H new ATOM 0 HD13 LEU A 11 -18.047 6.993 1.579 1.00 1.36 H new ATOM 0 HD21 LEU A 11 -20.346 8.431 2.970 1.00 1.40 H new ATOM 0 HD22 LEU A 11 -19.706 8.897 1.377 1.00 1.40 H new ATOM 0 HD23 LEU A 11 -21.441 8.554 1.573 1.00 1.40 H new ATOM 152 N ALA A 12 -20.595 3.798 1.410 1.00 0.11 N ATOM 153 CA ALA A 12 -20.322 2.865 2.490 1.00 0.14 C ATOM 154 C ALA A 12 -19.872 1.537 1.925 1.00 0.12 C ATOM 155 O ALA A 12 -18.806 1.030 2.267 1.00 0.14 O ATOM 156 CB ALA A 12 -21.560 2.677 3.354 1.00 0.17 C ATOM 0 H ALA A 12 -21.562 4.119 1.372 1.00 0.11 H new ATOM 0 HA ALA A 12 -19.525 3.273 3.112 1.00 0.14 H new ATOM 0 HB1 ALA A 12 -21.339 1.975 4.158 1.00 0.17 H new ATOM 0 HB2 ALA A 12 -21.856 3.636 3.780 1.00 0.17 H new ATOM 0 HB3 ALA A 12 -22.374 2.285 2.744 1.00 0.17 H new ATOM 162 N ALA A 13 -20.702 0.982 1.056 1.00 0.16 N ATOM 163 CA ALA A 13 -20.409 -0.285 0.421 1.00 0.18 C ATOM 164 C ALA A 13 -19.148 -0.181 -0.421 1.00 0.14 C ATOM 165 O ALA A 13 -18.249 -0.983 -0.271 1.00 0.14 O ATOM 166 CB ALA A 13 -21.595 -0.733 -0.418 1.00 0.24 C ATOM 0 H ALA A 13 -21.591 1.397 0.775 1.00 0.16 H new ATOM 0 HA ALA A 13 -20.232 -1.035 1.192 1.00 0.18 H new ATOM 0 HB1 ALA A 13 -21.366 -1.687 -0.892 1.00 0.24 H new ATOM 0 HB2 ALA A 13 -22.471 -0.847 0.221 1.00 0.24 H new ATOM 0 HB3 ALA A 13 -21.800 0.013 -1.185 1.00 0.24 H new ATOM 172 N ALA A 14 -19.073 0.808 -1.304 1.00 0.15 N ATOM 173 CA ALA A 14 -17.882 0.972 -2.130 1.00 0.17 C ATOM 174 C ALA A 14 -16.654 1.097 -1.253 1.00 0.17 C ATOM 175 O ALA A 14 -15.601 0.555 -1.562 1.00 0.21 O ATOM 176 CB ALA A 14 -17.985 2.186 -3.022 1.00 0.21 C ATOM 0 H ALA A 14 -19.808 1.497 -1.465 1.00 0.15 H new ATOM 0 HA ALA A 14 -17.798 0.089 -2.763 1.00 0.17 H new ATOM 0 HB1 ALA A 14 -17.079 2.275 -3.622 1.00 0.21 H new ATOM 0 HB2 ALA A 14 -18.847 2.082 -3.680 1.00 0.21 H new ATOM 0 HB3 ALA A 14 -18.103 3.079 -2.409 1.00 0.21 H new ATOM 182 N GLY A 15 -16.798 1.836 -0.165 1.00 0.16 N ATOM 183 CA GLY A 15 -15.703 2.013 0.755 1.00 0.17 C ATOM 184 C GLY A 15 -15.252 0.695 1.328 1.00 0.16 C ATOM 185 O GLY A 15 -14.068 0.374 1.301 1.00 0.17 O ATOM 0 H GLY A 15 -17.659 2.317 0.096 1.00 0.16 H new ATOM 0 HA2 GLY A 15 -14.869 2.494 0.243 1.00 0.17 H new ATOM 0 HA3 GLY A 15 -16.008 2.678 1.563 1.00 0.17 H new ATOM 189 N ARG A 16 -16.209 -0.064 1.850 1.00 0.19 N ATOM 190 CA ARG A 16 -15.937 -1.358 2.431 1.00 0.21 C ATOM 191 C ARG A 16 -15.595 -2.378 1.347 1.00 0.18 C ATOM 192 O ARG A 16 -14.857 -3.327 1.591 1.00 0.18 O ATOM 193 CB ARG A 16 -17.131 -1.818 3.264 1.00 0.31 C ATOM 194 CG ARG A 16 -18.425 -1.866 2.515 1.00 1.05 C ATOM 195 CD ARG A 16 -18.662 -3.252 1.969 1.00 1.55 C ATOM 196 NE ARG A 16 -19.478 -3.227 0.771 1.00 2.69 N ATOM 197 CZ ARG A 16 -20.459 -4.090 0.523 1.00 3.47 C ATOM 198 NH1 ARG A 16 -20.741 -5.047 1.397 1.00 3.40 N ATOM 199 NH2 ARG A 16 -21.159 -3.997 -0.600 1.00 4.53 N ATOM 0 H ARG A 16 -17.192 0.207 1.879 1.00 0.19 H new ATOM 0 HA ARG A 16 -15.071 -1.273 3.088 1.00 0.21 H new ATOM 0 HB2 ARG A 16 -16.919 -2.810 3.663 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -17.243 -1.148 4.117 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -19.245 -1.582 3.174 1.00 1.05 H new ATOM 0 HG3 ARG A 16 -18.408 -1.144 1.699 1.00 1.05 H new ATOM 0 HD2 ARG A 16 -17.705 -3.724 1.747 1.00 1.55 H new ATOM 0 HD3 ARG A 16 -19.150 -3.863 2.728 1.00 1.55 H new ATOM 0 HE ARG A 16 -19.288 -2.504 0.077 1.00 2.69 H new ATOM 0 HH11 ARG A 16 -20.205 -5.122 2.262 1.00 3.40 H new ATOM 0 HH12 ARG A 16 -21.494 -5.708 1.205 1.00 3.40 H new ATOM 0 HH21 ARG A 16 -20.945 -3.263 -1.275 1.00 4.53 H new ATOM 0 HH22 ARG A 16 -21.911 -4.660 -0.789 1.00 4.53 H new ATOM 213 N ILE A 17 -16.138 -2.175 0.146 1.00 0.17 N ATOM 214 CA ILE A 17 -15.863 -3.064 -0.971 1.00 0.18 C ATOM 215 C ILE A 17 -14.409 -2.897 -1.308 1.00 0.15 C ATOM 216 O ILE A 17 -13.611 -3.824 -1.267 1.00 0.15 O ATOM 217 CB ILE A 17 -16.713 -2.722 -2.222 1.00 0.21 C ATOM 218 CG1 ILE A 17 -18.160 -3.202 -2.032 1.00 0.23 C ATOM 219 CG2 ILE A 17 -16.084 -3.329 -3.473 1.00 0.23 C ATOM 220 CD1 ILE A 17 -18.890 -3.545 -3.318 1.00 0.28 C ATOM 0 H ILE A 17 -16.768 -1.404 -0.073 1.00 0.17 H new ATOM 0 HA ILE A 17 -16.113 -4.086 -0.686 1.00 0.18 H new ATOM 0 HB ILE A 17 -16.734 -1.640 -2.351 1.00 0.21 H new ATOM 0 HG12 ILE A 17 -18.155 -4.081 -1.388 1.00 0.23 H new ATOM 0 HG13 ILE A 17 -18.720 -2.427 -1.509 1.00 0.23 H new ATOM 0 HG21 ILE A 17 -16.692 -3.081 -4.343 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -15.079 -2.928 -3.606 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -16.031 -4.412 -3.365 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -19.903 -3.874 -3.085 1.00 0.28 H new ATOM 0 HD12 ILE A 17 -18.933 -2.664 -3.958 1.00 0.28 H new ATOM 0 HD13 ILE A 17 -18.359 -4.344 -3.836 1.00 0.28 H new ATOM 232 N PHE A 18 -14.106 -1.666 -1.634 1.00 0.15 N ATOM 233 CA PHE A 18 -12.774 -1.238 -1.961 1.00 0.15 C ATOM 234 C PHE A 18 -11.830 -1.596 -0.824 1.00 0.12 C ATOM 235 O PHE A 18 -10.694 -2.002 -1.048 1.00 0.12 O ATOM 236 CB PHE A 18 -12.826 0.268 -2.177 1.00 0.16 C ATOM 237 CG PHE A 18 -11.497 0.931 -2.333 1.00 0.19 C ATOM 238 CD1 PHE A 18 -10.806 1.322 -1.212 1.00 0.19 C ATOM 239 CD2 PHE A 18 -10.953 1.182 -3.582 1.00 0.26 C ATOM 240 CE1 PHE A 18 -9.585 1.959 -1.316 1.00 0.24 C ATOM 241 CE2 PHE A 18 -9.729 1.813 -3.700 1.00 0.30 C ATOM 242 CZ PHE A 18 -9.043 2.203 -2.564 1.00 0.28 C ATOM 0 H PHE A 18 -14.797 -0.917 -1.680 1.00 0.15 H new ATOM 0 HA PHE A 18 -12.406 -1.730 -2.861 1.00 0.15 H new ATOM 0 HB2 PHE A 18 -13.423 0.472 -3.066 1.00 0.16 H new ATOM 0 HB3 PHE A 18 -13.345 0.723 -1.333 1.00 0.16 H new ATOM 0 HD1 PHE A 18 -11.224 1.128 -0.235 1.00 0.19 H new ATOM 0 HD2 PHE A 18 -11.489 0.882 -4.470 1.00 0.26 H new ATOM 0 HE1 PHE A 18 -9.056 2.265 -0.426 1.00 0.24 H new ATOM 0 HE2 PHE A 18 -9.309 2.001 -4.677 1.00 0.30 H new ATOM 0 HZ PHE A 18 -8.087 2.697 -2.652 1.00 0.28 H new ATOM 252 N GLU A 19 -12.323 -1.442 0.403 1.00 0.11 N ATOM 253 CA GLU A 19 -11.539 -1.747 1.595 1.00 0.11 C ATOM 254 C GLU A 19 -11.131 -3.209 1.617 1.00 0.10 C ATOM 255 O GLU A 19 -9.961 -3.531 1.804 1.00 0.12 O ATOM 256 CB GLU A 19 -12.322 -1.409 2.862 1.00 0.14 C ATOM 257 CG GLU A 19 -11.662 -0.342 3.720 1.00 0.25 C ATOM 258 CD GLU A 19 -12.410 -0.091 5.016 1.00 1.27 C ATOM 259 OE1 GLU A 19 -12.122 -0.788 6.010 1.00 1.38 O ATOM 260 OE2 GLU A 19 -13.283 0.802 5.034 1.00 2.30 O ATOM 0 H GLU A 19 -13.266 -1.106 0.597 1.00 0.11 H new ATOM 0 HA GLU A 19 -10.639 -1.133 1.564 1.00 0.11 H new ATOM 0 HB2 GLU A 19 -13.320 -1.072 2.583 1.00 0.14 H new ATOM 0 HB3 GLU A 19 -12.445 -2.315 3.455 1.00 0.14 H new ATOM 0 HG2 GLU A 19 -10.640 -0.645 3.947 1.00 0.25 H new ATOM 0 HG3 GLU A 19 -11.601 0.588 3.154 1.00 0.25 H new ATOM 267 N VAL A 20 -12.106 -4.093 1.433 1.00 0.10 N ATOM 268 CA VAL A 20 -11.828 -5.520 1.427 1.00 0.12 C ATOM 269 C VAL A 20 -11.014 -5.860 0.186 1.00 0.10 C ATOM 270 O VAL A 20 -10.234 -6.811 0.171 1.00 0.12 O ATOM 271 CB VAL A 20 -13.124 -6.364 1.472 1.00 0.14 C ATOM 272 CG1 VAL A 20 -13.974 -5.985 2.679 1.00 0.16 C ATOM 273 CG2 VAL A 20 -13.925 -6.204 0.193 1.00 0.14 C ATOM 0 H VAL A 20 -13.085 -3.848 1.288 1.00 0.10 H new ATOM 0 HA VAL A 20 -11.260 -5.764 2.325 1.00 0.12 H new ATOM 0 HB VAL A 20 -12.835 -7.411 1.565 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -14.880 -6.591 2.691 1.00 0.16 H new ATOM 0 HG12 VAL A 20 -13.407 -6.162 3.593 1.00 0.16 H new ATOM 0 HG13 VAL A 20 -14.243 -4.931 2.618 1.00 0.16 H new ATOM 0 HG21 VAL A 20 -14.830 -6.808 0.253 1.00 0.14 H new ATOM 0 HG22 VAL A 20 -14.196 -5.156 0.062 1.00 0.14 H new ATOM 0 HG23 VAL A 20 -13.325 -6.532 -0.656 1.00 0.14 H new ATOM 283 N MET A 21 -11.220 -5.061 -0.857 1.00 0.10 N ATOM 284 CA MET A 21 -10.502 -5.214 -2.109 1.00 0.11 C ATOM 285 C MET A 21 -9.069 -4.767 -1.908 1.00 0.12 C ATOM 286 O MET A 21 -8.149 -5.225 -2.586 1.00 0.16 O ATOM 287 CB MET A 21 -11.152 -4.364 -3.202 1.00 0.15 C ATOM 288 CG MET A 21 -12.522 -4.863 -3.634 1.00 0.16 C ATOM 289 SD MET A 21 -12.535 -5.477 -5.328 1.00 0.28 S ATOM 290 CE MET A 21 -14.262 -5.915 -5.515 1.00 1.66 C ATOM 0 H MET A 21 -11.889 -4.291 -0.854 1.00 0.10 H new ATOM 0 HA MET A 21 -10.531 -6.259 -2.416 1.00 0.11 H new ATOM 0 HB2 MET A 21 -11.245 -3.339 -2.845 1.00 0.15 H new ATOM 0 HB3 MET A 21 -10.494 -4.340 -4.070 1.00 0.15 H new ATOM 0 HG2 MET A 21 -12.844 -5.658 -2.961 1.00 0.16 H new ATOM 0 HG3 MET A 21 -13.246 -4.053 -3.540 1.00 0.16 H new ATOM 0 HE1 MET A 21 -14.417 -6.378 -6.490 1.00 1.66 H new ATOM 0 HE2 MET A 21 -14.546 -6.617 -4.731 1.00 1.66 H new ATOM 0 HE3 MET A 21 -14.875 -5.017 -5.438 1.00 1.66 H new ATOM 300 N VAL A 22 -8.904 -3.854 -0.956 1.00 0.11 N ATOM 301 CA VAL A 22 -7.607 -3.294 -0.646 1.00 0.14 C ATOM 302 C VAL A 22 -6.817 -4.188 0.298 1.00 0.13 C ATOM 303 O VAL A 22 -5.620 -4.394 0.105 1.00 0.17 O ATOM 304 CB VAL A 22 -7.736 -1.883 -0.040 1.00 0.19 C ATOM 305 CG1 VAL A 22 -6.516 -1.525 0.800 1.00 0.22 C ATOM 306 CG2 VAL A 22 -7.928 -0.869 -1.150 1.00 0.22 C ATOM 0 H VAL A 22 -9.665 -3.488 -0.384 1.00 0.11 H new ATOM 0 HA VAL A 22 -7.063 -3.224 -1.588 1.00 0.14 H new ATOM 0 HB VAL A 22 -8.605 -1.870 0.618 1.00 0.19 H new ATOM 0 HG11 VAL A 22 -6.639 -0.524 1.213 1.00 0.22 H new ATOM 0 HG12 VAL A 22 -6.411 -2.242 1.614 1.00 0.22 H new ATOM 0 HG13 VAL A 22 -5.623 -1.552 0.175 1.00 0.22 H new ATOM 0 HG21 VAL A 22 -8.019 0.128 -0.720 1.00 0.22 H new ATOM 0 HG22 VAL A 22 -7.070 -0.898 -1.821 1.00 0.22 H new ATOM 0 HG23 VAL A 22 -8.833 -1.108 -1.708 1.00 0.22 H new ATOM 316 N GLU A 23 -7.482 -4.713 1.321 1.00 0.18 N ATOM 317 CA GLU A 23 -6.818 -5.574 2.278 1.00 0.24 C ATOM 318 C GLU A 23 -6.210 -6.770 1.567 1.00 0.25 C ATOM 319 O GLU A 23 -5.095 -7.189 1.876 1.00 0.30 O ATOM 320 CB GLU A 23 -7.783 -6.012 3.373 1.00 0.35 C ATOM 321 CG GLU A 23 -8.757 -7.092 2.944 1.00 1.22 C ATOM 322 CD GLU A 23 -9.589 -7.623 4.094 1.00 2.02 C ATOM 323 OE1 GLU A 23 -10.674 -7.062 4.352 1.00 2.64 O ATOM 324 OE2 GLU A 23 -9.154 -8.602 4.739 1.00 2.29 O ATOM 0 H GLU A 23 -8.473 -4.556 1.504 1.00 0.18 H new ATOM 0 HA GLU A 23 -6.014 -5.015 2.756 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -7.208 -6.374 4.226 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -8.347 -5.144 3.714 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -9.420 -6.693 2.176 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -8.204 -7.915 2.491 1.00 1.22 H new ATOM 331 N GLY A 24 -6.950 -7.311 0.610 1.00 0.26 N ATOM 332 CA GLY A 24 -6.447 -8.427 -0.157 1.00 0.33 C ATOM 333 C GLY A 24 -5.244 -8.003 -0.960 1.00 0.33 C ATOM 334 O GLY A 24 -4.310 -8.781 -1.159 1.00 0.43 O ATOM 0 H GLY A 24 -7.886 -6.997 0.353 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -6.178 -9.246 0.511 1.00 0.33 H new ATOM 0 HA3 GLY A 24 -7.225 -8.801 -0.823 1.00 0.33 H new ATOM 338 N HIS A 25 -5.271 -6.757 -1.435 1.00 0.27 N ATOM 339 CA HIS A 25 -4.154 -6.219 -2.192 1.00 0.35 C ATOM 340 C HIS A 25 -2.932 -6.195 -1.295 1.00 0.43 C ATOM 341 O HIS A 25 -1.828 -6.542 -1.708 1.00 0.57 O ATOM 342 CB HIS A 25 -4.456 -4.804 -2.688 1.00 0.35 C ATOM 343 CG HIS A 25 -3.401 -4.259 -3.601 1.00 0.48 C ATOM 344 ND1 HIS A 25 -3.257 -4.659 -4.911 1.00 0.64 N ATOM 345 CD2 HIS A 25 -2.427 -3.345 -3.378 1.00 0.52 C ATOM 346 CE1 HIS A 25 -2.239 -4.017 -5.455 1.00 0.74 C ATOM 347 NE2 HIS A 25 -1.720 -3.212 -4.547 1.00 0.67 N ATOM 0 H HIS A 25 -6.050 -6.111 -1.307 1.00 0.27 H new ATOM 0 HA HIS A 25 -3.977 -6.850 -3.063 1.00 0.35 H new ATOM 0 HB2 HIS A 25 -5.413 -4.806 -3.210 1.00 0.35 H new ATOM 0 HB3 HIS A 25 -4.562 -4.140 -1.830 1.00 0.35 H new ATOM 0 HD2 HIS A 25 -2.241 -2.819 -2.453 1.00 0.52 H new ATOM 0 HE1 HIS A 25 -1.890 -4.131 -6.471 1.00 0.74 H new ATOM 0 HE2 HIS A 25 -0.923 -2.592 -4.691 1.00 0.67 H new ATOM 356 N TRP A 26 -3.164 -5.789 -0.050 1.00 0.38 N ATOM 357 CA TRP A 26 -2.131 -5.700 0.949 1.00 0.50 C ATOM 358 C TRP A 26 -1.735 -7.078 1.443 1.00 0.51 C ATOM 359 O TRP A 26 -0.739 -7.239 2.142 1.00 0.61 O ATOM 360 CB TRP A 26 -2.644 -4.864 2.106 1.00 0.60 C ATOM 361 CG TRP A 26 -2.266 -3.418 2.036 1.00 0.59 C ATOM 362 CD1 TRP A 26 -3.076 -2.369 1.707 1.00 0.57 C ATOM 363 CD2 TRP A 26 -0.982 -2.863 2.310 1.00 0.87 C ATOM 364 NE1 TRP A 26 -2.367 -1.192 1.764 1.00 0.80 N ATOM 365 CE2 TRP A 26 -1.078 -1.471 2.133 1.00 0.99 C ATOM 366 CE3 TRP A 26 0.240 -3.411 2.690 1.00 1.12 C ATOM 367 CZ2 TRP A 26 0.009 -0.620 2.327 1.00 1.35 C ATOM 368 CZ3 TRP A 26 1.315 -2.573 2.882 1.00 1.45 C ATOM 369 CH2 TRP A 26 1.197 -1.188 2.702 1.00 1.56 C ATOM 0 H TRP A 26 -4.087 -5.512 0.286 1.00 0.38 H new ATOM 0 HA TRP A 26 -1.248 -5.234 0.511 1.00 0.50 H new ATOM 0 HB2 TRP A 26 -3.731 -4.942 2.142 1.00 0.60 H new ATOM 0 HB3 TRP A 26 -2.264 -5.282 3.038 1.00 0.60 H new ATOM 0 HD1 TRP A 26 -4.120 -2.452 1.441 1.00 0.57 H new ATOM 0 HE1 TRP A 26 -2.740 -0.264 1.564 1.00 0.80 H new ATOM 0 HE3 TRP A 26 0.343 -4.477 2.832 1.00 1.12 H new ATOM 0 HZ2 TRP A 26 -0.083 0.447 2.187 1.00 1.35 H new ATOM 0 HZ3 TRP A 26 2.267 -2.990 3.177 1.00 1.45 H new ATOM 0 HH2 TRP A 26 2.059 -0.557 2.862 1.00 1.56 H new ATOM 380 N GLU A 27 -2.555 -8.065 1.150 1.00 0.50 N ATOM 381 CA GLU A 27 -2.238 -9.418 1.539 1.00 0.61 C ATOM 382 C GLU A 27 -1.147 -9.968 0.645 1.00 0.73 C ATOM 383 O GLU A 27 -0.211 -10.623 1.107 1.00 0.86 O ATOM 384 CB GLU A 27 -3.488 -10.295 1.479 1.00 0.64 C ATOM 385 CG GLU A 27 -4.409 -10.127 2.675 1.00 0.62 C ATOM 386 CD GLU A 27 -3.823 -10.707 3.947 1.00 0.71 C ATOM 387 OE1 GLU A 27 -3.976 -11.927 4.169 1.00 0.83 O ATOM 388 OE2 GLU A 27 -3.213 -9.942 4.724 1.00 0.70 O ATOM 0 H GLU A 27 -3.437 -7.956 0.649 1.00 0.50 H new ATOM 0 HA GLU A 27 -1.876 -9.418 2.567 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -4.042 -10.062 0.570 1.00 0.64 H new ATOM 0 HB3 GLU A 27 -3.185 -11.340 1.409 1.00 0.64 H new ATOM 0 HG2 GLU A 27 -4.615 -9.067 2.824 1.00 0.62 H new ATOM 0 HG3 GLU A 27 -5.363 -10.611 2.465 1.00 0.62 H new ATOM 395 N THR A 28 -1.278 -9.690 -0.640 1.00 0.72 N ATOM 396 CA THR A 28 -0.313 -10.156 -1.617 1.00 0.85 C ATOM 397 C THR A 28 0.962 -9.327 -1.570 1.00 0.93 C ATOM 398 O THR A 28 2.015 -9.784 -2.009 1.00 1.10 O ATOM 399 CB THR A 28 -0.887 -10.148 -3.048 1.00 0.84 C ATOM 400 OG1 THR A 28 -0.321 -11.224 -3.804 1.00 1.49 O ATOM 401 CG2 THR A 28 -0.598 -8.832 -3.751 1.00 1.30 C ATOM 0 H THR A 28 -2.045 -9.143 -1.031 1.00 0.72 H new ATOM 0 HA THR A 28 -0.077 -11.187 -1.353 1.00 0.85 H new ATOM 0 HB THR A 28 -1.968 -10.271 -2.977 1.00 0.84 H new ATOM 0 HG1 THR A 28 -0.690 -11.216 -4.712 1.00 1.49 H new ATOM 0 HG21 THR A 28 -1.015 -8.858 -4.758 1.00 1.30 H new ATOM 0 HG22 THR A 28 -1.051 -8.013 -3.191 1.00 1.30 H new ATOM 0 HG23 THR A 28 0.480 -8.679 -3.809 1.00 1.30 H new ATOM 409 N VAL A 29 0.871 -8.101 -1.046 1.00 0.82 N ATOM 410 CA VAL A 29 2.047 -7.248 -0.985 1.00 0.92 C ATOM 411 C VAL A 29 3.122 -7.883 -0.141 1.00 1.02 C ATOM 412 O VAL A 29 4.301 -7.752 -0.433 1.00 1.19 O ATOM 413 CB VAL A 29 1.771 -5.834 -0.465 1.00 0.81 C ATOM 414 CG1 VAL A 29 0.823 -5.101 -1.398 1.00 0.82 C ATOM 415 CG2 VAL A 29 1.256 -5.887 0.949 1.00 0.65 C ATOM 0 H VAL A 29 0.017 -7.691 -0.669 1.00 0.82 H new ATOM 0 HA VAL A 29 2.379 -7.146 -2.018 1.00 0.92 H new ATOM 0 HB VAL A 29 2.703 -5.270 -0.447 1.00 0.81 H new ATOM 0 HG11 VAL A 29 0.637 -4.098 -1.014 1.00 0.82 H new ATOM 0 HG12 VAL A 29 1.269 -5.033 -2.390 1.00 0.82 H new ATOM 0 HG13 VAL A 29 -0.119 -5.645 -1.461 1.00 0.82 H new ATOM 0 HG21 VAL A 29 1.065 -4.875 1.305 1.00 0.65 H new ATOM 0 HG22 VAL A 29 0.331 -6.463 0.978 1.00 0.65 H new ATOM 0 HG23 VAL A 29 1.999 -6.362 1.589 1.00 0.65 H new ATOM 425 N GLY A 30 2.717 -8.569 0.915 1.00 0.97 N ATOM 426 CA GLY A 30 3.690 -9.253 1.749 1.00 1.12 C ATOM 427 C GLY A 30 4.653 -10.073 0.904 1.00 1.36 C ATOM 428 O GLY A 30 5.667 -10.571 1.393 1.00 1.52 O ATOM 0 H GLY A 30 1.745 -8.666 1.210 1.00 0.97 H new ATOM 0 HA2 GLY A 30 4.247 -8.523 2.337 1.00 1.12 H new ATOM 0 HA3 GLY A 30 3.175 -9.904 2.455 1.00 1.12 H new ATOM 432 N MET A 31 4.309 -10.208 -0.378 1.00 1.40 N ATOM 433 CA MET A 31 5.112 -10.932 -1.348 1.00 1.65 C ATOM 434 C MET A 31 5.899 -9.964 -2.229 1.00 1.73 C ATOM 435 O MET A 31 7.126 -9.900 -2.160 1.00 1.88 O ATOM 436 CB MET A 31 4.204 -11.773 -2.236 1.00 1.76 C ATOM 437 CG MET A 31 3.315 -12.733 -1.468 1.00 1.61 C ATOM 438 SD MET A 31 4.222 -13.708 -0.253 1.00 2.26 S ATOM 439 CE MET A 31 2.908 -14.730 0.409 1.00 3.02 C ATOM 0 H MET A 31 3.455 -9.811 -0.770 1.00 1.40 H new ATOM 0 HA MET A 31 5.810 -11.571 -0.806 1.00 1.65 H new ATOM 0 HB2 MET A 31 3.577 -11.109 -2.831 1.00 1.76 H new ATOM 0 HB3 MET A 31 4.819 -12.341 -2.934 1.00 1.76 H new ATOM 0 HG2 MET A 31 2.531 -12.169 -0.962 1.00 1.61 H new ATOM 0 HG3 MET A 31 2.822 -13.405 -2.171 1.00 1.61 H new ATOM 0 HE1 MET A 31 3.312 -15.391 1.176 1.00 3.02 H new ATOM 0 HE2 MET A 31 2.138 -14.094 0.847 1.00 3.02 H new ATOM 0 HE3 MET A 31 2.473 -15.327 -0.392 1.00 3.02 H new ATOM 449 N LEU A 32 5.172 -9.211 -3.060 1.00 1.67 N ATOM 450 CA LEU A 32 5.789 -8.247 -3.968 1.00 1.80 C ATOM 451 C LEU A 32 6.589 -7.210 -3.193 1.00 1.77 C ATOM 452 O LEU A 32 7.663 -6.788 -3.620 1.00 1.92 O ATOM 453 CB LEU A 32 4.722 -7.566 -4.835 1.00 1.76 C ATOM 454 CG LEU A 32 3.739 -6.669 -4.086 1.00 1.52 C ATOM 455 CD1 LEU A 32 4.225 -5.228 -4.079 1.00 1.59 C ATOM 456 CD2 LEU A 32 2.353 -6.767 -4.705 1.00 1.43 C ATOM 0 H LEU A 32 4.155 -9.253 -3.121 1.00 1.67 H new ATOM 0 HA LEU A 32 6.474 -8.786 -4.623 1.00 1.80 H new ATOM 0 HB2 LEU A 32 5.224 -6.969 -5.596 1.00 1.76 H new ATOM 0 HB3 LEU A 32 4.157 -8.338 -5.357 1.00 1.76 H new ATOM 0 HG LEU A 32 3.679 -7.011 -3.053 1.00 1.52 H new ATOM 0 HD11 LEU A 32 3.510 -4.606 -3.540 1.00 1.59 H new ATOM 0 HD12 LEU A 32 5.196 -5.174 -3.587 1.00 1.59 H new ATOM 0 HD13 LEU A 32 4.317 -4.870 -5.104 1.00 1.59 H new ATOM 0 HD21 LEU A 32 1.664 -6.122 -4.159 1.00 1.43 H new ATOM 0 HD22 LEU A 32 2.397 -6.452 -5.747 1.00 1.43 H new ATOM 0 HD23 LEU A 32 2.003 -7.798 -4.652 1.00 1.43 H new ATOM 468 N PHE A 33 6.052 -6.808 -2.052 1.00 1.58 N ATOM 469 CA PHE A 33 6.704 -5.827 -1.196 1.00 1.55 C ATOM 470 C PHE A 33 7.993 -6.406 -0.644 1.00 1.67 C ATOM 471 O PHE A 33 9.008 -5.723 -0.551 1.00 1.79 O ATOM 472 CB PHE A 33 5.773 -5.411 -0.044 1.00 1.32 C ATOM 473 CG PHE A 33 6.382 -4.441 0.937 1.00 1.38 C ATOM 474 CD1 PHE A 33 7.357 -3.539 0.541 1.00 1.60 C ATOM 475 CD2 PHE A 33 5.965 -4.429 2.259 1.00 1.38 C ATOM 476 CE1 PHE A 33 7.907 -2.646 1.443 1.00 1.70 C ATOM 477 CE2 PHE A 33 6.512 -3.540 3.166 1.00 1.50 C ATOM 478 CZ PHE A 33 7.483 -2.647 2.758 1.00 1.60 C ATOM 0 H PHE A 33 5.159 -7.148 -1.694 1.00 1.58 H new ATOM 0 HA PHE A 33 6.933 -4.941 -1.788 1.00 1.55 H new ATOM 0 HB2 PHE A 33 4.873 -4.964 -0.465 1.00 1.32 H new ATOM 0 HB3 PHE A 33 5.462 -6.306 0.495 1.00 1.32 H new ATOM 0 HD1 PHE A 33 7.692 -3.533 -0.486 1.00 1.60 H new ATOM 0 HD2 PHE A 33 5.204 -5.122 2.585 1.00 1.38 H new ATOM 0 HE1 PHE A 33 8.666 -1.949 1.120 1.00 1.70 H new ATOM 0 HE2 PHE A 33 6.180 -3.544 4.194 1.00 1.50 H new ATOM 0 HZ PHE A 33 7.910 -1.951 3.465 1.00 1.60 H new ATOM 488 N ASP A 34 7.938 -7.683 -0.296 1.00 1.68 N ATOM 489 CA ASP A 34 9.082 -8.382 0.264 1.00 1.83 C ATOM 490 C ASP A 34 10.260 -8.377 -0.701 1.00 2.12 C ATOM 491 O ASP A 34 11.411 -8.245 -0.286 1.00 2.24 O ATOM 492 CB ASP A 34 8.680 -9.813 0.597 1.00 1.89 C ATOM 493 CG ASP A 34 9.349 -10.328 1.858 1.00 2.14 C ATOM 494 OD1 ASP A 34 10.457 -10.895 1.753 1.00 2.48 O ATOM 495 OD2 ASP A 34 8.764 -10.164 2.949 1.00 2.18 O ATOM 0 H ASP A 34 7.103 -8.260 -0.394 1.00 1.68 H new ATOM 0 HA ASP A 34 9.397 -7.866 1.171 1.00 1.83 H new ATOM 0 HB2 ASP A 34 7.598 -9.864 0.717 1.00 1.89 H new ATOM 0 HB3 ASP A 34 8.939 -10.463 -0.239 1.00 1.89 H new ATOM 500 N SER A 35 9.963 -8.529 -1.988 1.00 2.27 N ATOM 501 CA SER A 35 10.999 -8.538 -3.015 1.00 2.60 C ATOM 502 C SER A 35 11.862 -7.287 -2.909 1.00 2.71 C ATOM 503 O SER A 35 13.041 -7.298 -3.267 1.00 3.04 O ATOM 504 CB SER A 35 10.368 -8.624 -4.406 1.00 2.65 C ATOM 505 OG SER A 35 11.361 -8.619 -5.418 1.00 3.17 O ATOM 0 H SER A 35 9.015 -8.647 -2.344 1.00 2.27 H new ATOM 0 HA SER A 35 11.630 -9.413 -2.861 1.00 2.60 H new ATOM 0 HB2 SER A 35 9.771 -9.533 -4.482 1.00 2.65 H new ATOM 0 HB3 SER A 35 9.690 -7.784 -4.554 1.00 2.65 H new ATOM 0 HG SER A 35 10.932 -8.676 -6.297 1.00 3.17 H new ATOM 511 N LEU A 36 11.261 -6.211 -2.415 1.00 2.48 N ATOM 512 CA LEU A 36 11.963 -4.947 -2.247 1.00 2.64 C ATOM 513 C LEU A 36 11.536 -4.261 -0.955 1.00 2.36 C ATOM 514 O LEU A 36 11.362 -3.043 -0.909 1.00 2.41 O ATOM 515 CB LEU A 36 11.708 -4.029 -3.445 1.00 2.80 C ATOM 516 CG LEU A 36 10.238 -3.832 -3.816 1.00 2.42 C ATOM 517 CD1 LEU A 36 10.033 -2.477 -4.474 1.00 2.53 C ATOM 518 CD2 LEU A 36 9.769 -4.946 -4.740 1.00 2.66 C ATOM 0 H LEU A 36 10.284 -6.190 -2.123 1.00 2.48 H new ATOM 0 HA LEU A 36 13.031 -5.156 -2.189 1.00 2.64 H new ATOM 0 HB2 LEU A 36 12.146 -3.054 -3.234 1.00 2.80 H new ATOM 0 HB3 LEU A 36 12.233 -4.434 -4.310 1.00 2.80 H new ATOM 0 HG LEU A 36 9.644 -3.867 -2.903 1.00 2.42 H new ATOM 0 HD11 LEU A 36 8.981 -2.353 -4.732 1.00 2.53 H new ATOM 0 HD12 LEU A 36 10.333 -1.688 -3.784 1.00 2.53 H new ATOM 0 HD13 LEU A 36 10.638 -2.417 -5.379 1.00 2.53 H new ATOM 0 HD21 LEU A 36 8.721 -4.791 -4.994 1.00 2.66 H new ATOM 0 HD22 LEU A 36 10.368 -4.940 -5.651 1.00 2.66 H new ATOM 0 HD23 LEU A 36 9.882 -5.907 -4.238 1.00 2.66 H new ATOM 530 N GLY A 37 11.331 -5.068 0.078 1.00 2.15 N ATOM 531 CA GLY A 37 10.968 -4.552 1.384 1.00 1.97 C ATOM 532 C GLY A 37 11.935 -5.060 2.419 1.00 2.17 C ATOM 533 O GLY A 37 12.257 -4.379 3.393 1.00 2.46 O ATOM 0 H GLY A 37 11.411 -6.084 0.033 1.00 2.15 H new ATOM 0 HA2 GLY A 37 10.976 -3.462 1.370 1.00 1.97 H new ATOM 0 HA3 GLY A 37 9.954 -4.860 1.638 1.00 1.97 H new ATOM 621 N ILE A 43 17.707 0.733 2.889 1.00 4.83 N ATOM 622 CA ILE A 43 17.352 2.000 2.270 1.00 5.13 C ATOM 623 C ILE A 43 16.509 2.832 3.222 1.00 5.47 C ATOM 624 O ILE A 43 16.691 4.043 3.333 1.00 6.14 O ATOM 625 CB ILE A 43 16.564 1.770 0.967 1.00 4.73 C ATOM 626 CG1 ILE A 43 17.313 0.789 0.062 1.00 4.70 C ATOM 627 CG2 ILE A 43 16.322 3.092 0.252 1.00 5.16 C ATOM 628 CD1 ILE A 43 16.538 0.382 -1.175 1.00 4.63 C ATOM 0 HA ILE A 43 18.275 2.531 2.039 1.00 5.13 H new ATOM 0 HB ILE A 43 15.595 1.336 1.214 1.00 4.73 H new ATOM 0 HG12 ILE A 43 18.257 1.240 -0.244 1.00 4.70 H new ATOM 0 HG13 ILE A 43 17.558 -0.105 0.636 1.00 4.70 H new ATOM 0 HG21 ILE A 43 15.764 2.912 -0.667 1.00 5.16 H new ATOM 0 HG22 ILE A 43 15.750 3.757 0.900 1.00 5.16 H new ATOM 0 HG23 ILE A 43 17.279 3.556 0.011 1.00 5.16 H new ATOM 0 HD11 ILE A 43 17.134 -0.314 -1.765 1.00 4.63 H new ATOM 0 HD12 ILE A 43 15.606 -0.100 -0.878 1.00 4.63 H new ATOM 0 HD13 ILE A 43 16.315 1.266 -1.772 1.00 4.63 H new ATOM 640 N ASN A 44 15.580 2.167 3.899 1.00 5.18 N ATOM 641 CA ASN A 44 14.710 2.829 4.860 1.00 5.77 C ATOM 642 C ASN A 44 15.525 3.446 5.990 1.00 6.52 C ATOM 643 O ASN A 44 15.228 4.547 6.445 1.00 7.25 O ATOM 644 CB ASN A 44 13.692 1.838 5.421 1.00 5.52 C ATOM 645 CG ASN A 44 12.363 1.902 4.697 1.00 5.43 C ATOM 646 OD1 ASN A 44 11.455 2.627 5.106 1.00 6.04 O ATOM 647 ND2 ASN A 44 12.245 1.147 3.613 1.00 4.85 N ATOM 0 H ASN A 44 15.411 1.166 3.799 1.00 5.18 H new ATOM 0 HA ASN A 44 14.176 3.629 4.346 1.00 5.77 H new ATOM 0 HB2 ASN A 44 14.094 0.828 5.347 1.00 5.52 H new ATOM 0 HB3 ASN A 44 13.536 2.043 6.480 1.00 5.52 H new ATOM 0 HD21 ASN A 44 11.375 1.151 3.081 1.00 4.85 H new ATOM 0 HD22 ASN A 44 13.024 0.562 3.312 1.00 4.85 H new ATOM 654 N ARG A 45 16.541 2.719 6.450 1.00 6.45 N ATOM 655 CA ARG A 45 17.406 3.204 7.522 1.00 7.27 C ATOM 656 C ARG A 45 18.150 4.457 7.090 1.00 7.88 C ATOM 657 O ARG A 45 18.111 5.479 7.774 1.00 8.68 O ATOM 658 CB ARG A 45 18.418 2.137 7.928 1.00 7.14 C ATOM 659 CG ARG A 45 17.820 0.756 8.095 1.00 7.36 C ATOM 660 CD ARG A 45 18.838 -0.222 8.654 1.00 7.91 C ATOM 661 NE ARG A 45 20.110 -0.155 7.939 1.00 8.42 N ATOM 662 CZ ARG A 45 21.085 -1.048 8.083 1.00 9.23 C ATOM 663 NH1 ARG A 45 20.932 -2.073 8.910 1.00 9.60 N ATOM 664 NH2 ARG A 45 22.214 -0.915 7.400 1.00 9.82 N ATOM 0 H ARG A 45 16.785 1.793 6.098 1.00 6.45 H new ATOM 0 HA ARG A 45 16.770 3.439 8.375 1.00 7.27 H new ATOM 0 HB2 ARG A 45 19.206 2.093 7.176 1.00 7.14 H new ATOM 0 HB3 ARG A 45 18.888 2.434 8.865 1.00 7.14 H new ATOM 0 HG2 ARG A 45 16.959 0.808 8.761 1.00 7.36 H new ATOM 0 HG3 ARG A 45 17.457 0.396 7.132 1.00 7.36 H new ATOM 0 HD2 ARG A 45 19.004 -0.009 9.710 1.00 7.91 H new ATOM 0 HD3 ARG A 45 18.440 -1.235 8.592 1.00 7.91 H new ATOM 0 HE ARG A 45 20.259 0.620 7.293 1.00 8.42 H new ATOM 0 HH11 ARG A 45 20.065 -2.178 9.437 1.00 9.60 H new ATOM 0 HH12 ARG A 45 21.681 -2.757 9.019 1.00 9.60 H new ATOM 0 HH21 ARG A 45 22.335 -0.127 6.764 1.00 9.82 H new ATOM 0 HH22 ARG A 45 22.961 -1.600 7.511 1.00 9.82 H new ATOM 678 N ASN A 46 18.829 4.370 5.949 1.00 7.60 N ATOM 679 CA ASN A 46 19.581 5.501 5.442 1.00 8.22 C ATOM 680 C ASN A 46 18.635 6.662 5.199 1.00 8.45 C ATOM 681 O ASN A 46 18.978 7.824 5.418 1.00 9.20 O ATOM 682 CB ASN A 46 20.311 5.128 4.149 1.00 7.95 C ATOM 683 CG ASN A 46 21.391 4.090 4.372 1.00 8.02 C ATOM 684 OD1 ASN A 46 22.524 4.422 4.722 1.00 8.72 O ATOM 685 ND2 ASN A 46 21.047 2.826 4.165 1.00 7.37 N ATOM 0 H ASN A 46 18.871 3.534 5.367 1.00 7.60 H new ATOM 0 HA ASN A 46 20.330 5.792 6.179 1.00 8.22 H new ATOM 0 HB2 ASN A 46 19.590 4.748 3.425 1.00 7.95 H new ATOM 0 HB3 ASN A 46 20.756 6.024 3.715 1.00 7.95 H new ATOM 0 HD21 ASN A 46 21.733 2.083 4.295 1.00 7.37 H new ATOM 0 HD22 ASN A 46 20.096 2.597 3.876 1.00 7.37 H new ATOM 692 N ALA A 47 17.439 6.324 4.741 1.00 7.85 N ATOM 693 CA ALA A 47 16.408 7.317 4.486 1.00 8.12 C ATOM 694 C ALA A 47 15.978 7.972 5.793 1.00 8.87 C ATOM 695 O ALA A 47 15.839 9.189 5.878 1.00 9.50 O ATOM 696 CB ALA A 47 15.213 6.673 3.796 1.00 7.44 C ATOM 0 H ALA A 47 17.158 5.365 4.538 1.00 7.85 H new ATOM 0 HA ALA A 47 16.814 8.085 3.827 1.00 8.12 H new ATOM 0 HB1 ALA A 47 14.449 7.428 3.611 1.00 7.44 H new ATOM 0 HB2 ALA A 47 15.531 6.239 2.848 1.00 7.44 H new ATOM 0 HB3 ALA A 47 14.803 5.890 4.434 1.00 7.44 H new ATOM 702 N TYR A 48 15.785 7.142 6.814 1.00 8.85 N ATOM 703 CA TYR A 48 15.369 7.604 8.132 1.00 9.62 C ATOM 704 C TYR A 48 16.433 8.499 8.752 1.00 10.45 C ATOM 705 O TYR A 48 16.154 9.274 9.667 1.00 11.25 O ATOM 706 CB TYR A 48 15.105 6.408 9.045 1.00 9.38 C ATOM 707 CG TYR A 48 13.732 6.421 9.679 1.00 9.74 C ATOM 708 CD1 TYR A 48 12.600 6.091 8.942 1.00 9.60 C ATOM 709 CD2 TYR A 48 13.567 6.767 11.014 1.00 10.35 C ATOM 710 CE1 TYR A 48 11.345 6.106 9.519 1.00 10.10 C ATOM 711 CE2 TYR A 48 12.316 6.784 11.598 1.00 10.80 C ATOM 712 CZ TYR A 48 11.207 6.452 10.847 1.00 10.68 C ATOM 713 OH TYR A 48 9.958 6.468 11.424 1.00 11.26 O ATOM 0 H TYR A 48 15.913 6.132 6.750 1.00 8.85 H new ATOM 0 HA TYR A 48 14.452 8.182 8.018 1.00 9.62 H new ATOM 0 HB2 TYR A 48 15.221 5.490 8.469 1.00 9.38 H new ATOM 0 HB3 TYR A 48 15.859 6.389 9.832 1.00 9.38 H new ATOM 0 HD1 TYR A 48 12.704 5.819 7.902 1.00 9.60 H new ATOM 0 HD2 TYR A 48 14.432 7.027 11.606 1.00 10.35 H new ATOM 0 HE1 TYR A 48 10.475 5.848 8.933 1.00 10.10 H new ATOM 0 HE2 TYR A 48 12.206 7.056 12.637 1.00 10.80 H new ATOM 0 HH TYR A 48 10.036 6.732 12.365 1.00 11.26 H new ATOM 723 N GLY A 49 17.658 8.372 8.249 1.00 10.32 N ATOM 724 CA GLY A 49 18.764 9.176 8.747 1.00 11.16 C ATOM 725 C GLY A 49 18.480 10.671 8.714 1.00 11.87 C ATOM 726 O GLY A 49 19.283 11.470 9.199 1.00 12.64 O ATOM 0 H GLY A 49 17.906 7.724 7.502 1.00 10.32 H new ATOM 0 HA2 GLY A 49 18.989 8.878 9.771 1.00 11.16 H new ATOM 0 HA3 GLY A 49 19.653 8.968 8.151 1.00 11.16 H new ATOM 730 N SER A 50 17.338 11.050 8.145 1.00 11.66 N ATOM 731 CA SER A 50 16.949 12.453 8.059 1.00 12.32 C ATOM 732 C SER A 50 15.471 12.581 7.701 1.00 12.14 C ATOM 733 O SER A 50 14.789 13.501 8.153 1.00 12.80 O ATOM 734 CB SER A 50 17.802 13.183 7.020 1.00 12.35 C ATOM 735 OG SER A 50 17.444 14.551 6.936 1.00 12.96 O ATOM 0 H SER A 50 16.665 10.402 7.736 1.00 11.66 H new ATOM 0 HA SER A 50 17.113 12.911 9.035 1.00 12.32 H new ATOM 0 HB2 SER A 50 18.856 13.095 7.284 1.00 12.35 H new ATOM 0 HB3 SER A 50 17.677 12.711 6.046 1.00 12.35 H new ATOM 0 HG SER A 50 18.005 14.995 6.266 1.00 12.96 H new ATOM 741 N MET A 51 14.985 11.649 6.887 1.00 11.31 N ATOM 742 CA MET A 51 13.587 11.647 6.469 1.00 11.18 C ATOM 743 C MET A 51 12.677 11.208 7.611 1.00 11.47 C ATOM 744 O MET A 51 11.495 11.551 7.645 1.00 11.79 O ATOM 745 CB MET A 51 13.394 10.718 5.269 1.00 10.23 C ATOM 746 CG MET A 51 14.215 11.117 4.052 1.00 10.00 C ATOM 747 SD MET A 51 13.832 12.779 3.468 1.00 10.24 S ATOM 748 CE MET A 51 12.110 12.589 3.013 1.00 10.49 C ATOM 0 H MET A 51 15.540 10.884 6.503 1.00 11.31 H new ATOM 0 HA MET A 51 13.319 12.664 6.183 1.00 11.18 H new ATOM 0 HB2 MET A 51 13.661 9.702 5.560 1.00 10.23 H new ATOM 0 HB3 MET A 51 12.339 10.705 4.997 1.00 10.23 H new ATOM 0 HG2 MET A 51 15.275 11.059 4.299 1.00 10.00 H new ATOM 0 HG3 MET A 51 14.035 10.403 3.248 1.00 10.00 H new ATOM 0 HE1 MET A 51 11.811 13.414 2.366 1.00 10.49 H new ATOM 0 HE2 MET A 51 11.976 11.646 2.483 1.00 10.49 H new ATOM 0 HE3 MET A 51 11.494 12.591 3.912 1.00 10.49 H new ATOM 758 N GLY A 52 13.236 10.446 8.546 1.00 11.45 N ATOM 759 CA GLY A 52 12.460 9.969 9.676 1.00 11.79 C ATOM 760 C GLY A 52 12.734 10.755 10.943 1.00 12.77 C ATOM 761 O GLY A 52 13.023 10.174 11.991 1.00 12.99 O ATOM 0 H GLY A 52 14.212 10.150 8.541 1.00 11.45 H new ATOM 0 HA2 GLY A 52 11.399 10.032 9.436 1.00 11.79 H new ATOM 0 HA3 GLY A 52 12.686 8.917 9.849 1.00 11.79 H new