USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 333 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 48 GLN : amide:sc= 0.57 K(o=-3.6,f=-5.2) USER MOD Set 1.2: A 49 GLN : amide:sc= -4.16! C(o=-3.6!,f=-7.1!) USER MOD Set 2.1: A 17 THR OG1 : rot -108:sc= -0.157 USER MOD Set 2.2: A 50 GLN : amide:sc= -5.09! C(o=-5.2!,f=-9.3!) USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= -2.82! (180deg=-2.88!) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc=-0.00254 (180deg=-0.129) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -155:sc= -0.0384 (180deg=-0.269) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.222 USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 37 ASN : amide:sc= -2.98 X(o=-3,f=-2.7!) USER MOD Single : A 40 SER OG : rot -21:sc= 1.09 USER MOD Single : A 41 THR OG1 : rot -55:sc= 0.577 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -6.05! C(o=-6!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -12.875 14.675 1.203 1.00 0.45 N ATOM 66 CA VAL A 6 -11.674 13.862 1.169 1.00 0.31 C ATOM 67 C VAL A 6 -11.936 12.535 1.878 1.00 0.33 C ATOM 68 O VAL A 6 -11.299 12.227 2.879 1.00 0.55 O ATOM 69 CB VAL A 6 -10.486 14.563 1.857 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.996 15.728 1.019 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.873 15.029 3.254 1.00 1.06 C ATOM 0 HA VAL A 6 -11.418 13.698 0.122 1.00 0.31 H new ATOM 0 HB VAL A 6 -9.672 13.844 1.952 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -9.157 16.210 1.521 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -9.674 15.364 0.043 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.804 16.448 0.889 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -10.021 15.521 3.723 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -11.705 15.730 3.186 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -11.171 14.170 3.855 1.00 1.06 H new ATOM 81 N ILE A 7 -12.882 11.753 1.355 1.00 0.27 N ATOM 82 CA ILE A 7 -13.255 10.491 1.977 1.00 0.39 C ATOM 83 C ILE A 7 -13.808 9.513 0.944 1.00 0.46 C ATOM 84 O ILE A 7 -15.018 9.360 0.792 1.00 0.96 O ATOM 85 CB ILE A 7 -14.280 10.718 3.115 1.00 0.68 C ATOM 86 CG1 ILE A 7 -14.501 9.432 3.925 1.00 1.30 C ATOM 87 CG2 ILE A 7 -15.597 11.250 2.567 1.00 1.34 C ATOM 88 CD1 ILE A 7 -15.350 8.391 3.226 1.00 1.92 C ATOM 0 H ILE A 7 -13.400 11.974 0.505 1.00 0.27 H new ATOM 0 HA ILE A 7 -12.355 10.054 2.410 1.00 0.39 H new ATOM 0 HB ILE A 7 -13.869 11.470 3.788 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -13.531 8.994 4.160 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -14.972 9.691 4.873 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -16.298 11.400 3.388 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -15.423 12.199 2.060 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -16.014 10.532 1.861 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -15.455 7.516 3.868 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -16.335 8.807 3.015 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -14.872 8.099 2.291 1.00 1.92 H new ATOM 100 N GLY A 8 -12.917 8.878 0.203 1.00 0.32 N ATOM 101 CA GLY A 8 -13.348 7.918 -0.793 1.00 0.59 C ATOM 102 C GLY A 8 -12.558 6.624 -0.744 1.00 0.39 C ATOM 103 O GLY A 8 -11.360 6.603 -1.008 1.00 0.45 O ATOM 0 H GLY A 8 -11.908 9.007 0.271 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -14.405 7.698 -0.645 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.250 8.361 -1.784 1.00 0.59 H new ATOM 107 N LYS A 9 -13.256 5.546 -0.422 1.00 0.38 N ATOM 108 CA LYS A 9 -12.683 4.219 -0.309 1.00 0.33 C ATOM 109 C LYS A 9 -13.583 3.238 -1.043 1.00 0.38 C ATOM 110 O LYS A 9 -14.766 3.517 -1.236 1.00 0.47 O ATOM 111 CB LYS A 9 -12.616 3.805 1.169 1.00 0.47 C ATOM 112 CG LYS A 9 -11.259 3.993 1.823 1.00 0.90 C ATOM 113 CD LYS A 9 -10.908 5.465 1.984 1.00 0.62 C ATOM 114 CE LYS A 9 -11.879 6.162 2.918 1.00 1.13 C ATOM 115 NZ LYS A 9 -11.928 5.506 4.252 1.00 1.60 N ATOM 0 H LYS A 9 -14.257 5.573 -0.228 1.00 0.38 H new ATOM 0 HA LYS A 9 -11.680 4.218 -0.736 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.355 4.380 1.727 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -12.901 2.756 1.251 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.256 3.510 2.800 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -10.495 3.501 1.222 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -9.894 5.559 2.373 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -10.922 5.954 1.010 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.585 7.205 3.036 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -12.875 6.160 2.475 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -12.590 6.021 4.868 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -12.249 4.523 4.144 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -10.980 5.515 4.678 1.00 1.60 H new ATOM 129 N ARG A 10 -13.051 2.098 -1.454 1.00 0.41 N ATOM 130 CA ARG A 10 -13.894 1.115 -2.114 1.00 0.57 C ATOM 131 C ARG A 10 -14.530 0.177 -1.081 1.00 0.63 C ATOM 132 O ARG A 10 -15.175 -0.814 -1.424 1.00 0.82 O ATOM 133 CB ARG A 10 -13.129 0.323 -3.155 1.00 0.61 C ATOM 134 CG ARG A 10 -13.937 -0.794 -3.792 1.00 1.08 C ATOM 135 CD ARG A 10 -13.607 -0.947 -5.268 1.00 1.40 C ATOM 136 NE ARG A 10 -13.990 0.231 -6.037 1.00 2.08 N ATOM 137 CZ ARG A 10 -13.801 0.350 -7.346 1.00 2.76 C ATOM 138 NH1 ARG A 10 -13.232 -0.637 -8.028 1.00 3.07 N ATOM 139 NH2 ARG A 10 -14.182 1.451 -7.976 1.00 3.63 N ATOM 0 H ARG A 10 -12.071 1.835 -1.347 1.00 0.41 H new ATOM 0 HA ARG A 10 -14.685 1.656 -2.634 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.787 1.002 -3.936 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -12.239 -0.104 -2.692 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -13.736 -1.732 -3.274 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -15.001 -0.587 -3.675 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -12.538 -1.124 -5.384 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -14.120 -1.822 -5.666 1.00 1.40 H new ATOM 0 HE ARG A 10 -14.428 1.008 -5.542 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -12.940 -1.487 -7.546 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -13.087 -0.545 -9.033 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -14.622 2.210 -7.456 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -14.036 1.540 -8.982 1.00 3.63 H new ATOM 153 N VAL A 11 -14.324 0.519 0.186 1.00 0.56 N ATOM 154 CA VAL A 11 -14.848 -0.223 1.322 1.00 0.69 C ATOM 155 C VAL A 11 -14.914 0.705 2.536 1.00 0.70 C ATOM 156 O VAL A 11 -15.062 1.918 2.383 1.00 0.76 O ATOM 157 CB VAL A 11 -13.971 -1.449 1.654 1.00 0.80 C ATOM 158 CG1 VAL A 11 -14.838 -2.581 2.191 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.173 -1.919 0.447 1.00 1.06 C ATOM 0 H VAL A 11 -13.777 1.337 0.455 1.00 0.56 H new ATOM 0 HA VAL A 11 -15.843 -0.586 1.066 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.256 -1.148 2.420 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.210 -3.442 2.422 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.349 -2.251 3.096 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -15.576 -2.862 1.440 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -12.569 -2.783 0.724 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -13.856 -2.196 -0.356 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -12.520 -1.115 0.107 1.00 1.06 H new ATOM 169 N GLY A 12 -14.811 0.146 3.732 1.00 0.78 N ATOM 170 CA GLY A 12 -14.858 0.957 4.934 1.00 0.98 C ATOM 171 C GLY A 12 -13.487 1.141 5.555 1.00 0.78 C ATOM 172 O GLY A 12 -12.477 0.744 4.976 1.00 1.06 O ATOM 0 H GLY A 12 -14.696 -0.855 3.894 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.281 1.933 4.695 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.524 0.490 5.660 1.00 0.98 H new ATOM 176 N ASP A 13 -13.452 1.747 6.737 1.00 0.82 N ATOM 177 CA ASP A 13 -12.196 1.979 7.439 1.00 0.83 C ATOM 178 C ASP A 13 -12.000 0.948 8.545 1.00 0.82 C ATOM 179 O ASP A 13 -11.272 1.186 9.508 1.00 1.06 O ATOM 180 CB ASP A 13 -12.163 3.387 8.033 1.00 1.20 C ATOM 181 CG ASP A 13 -12.246 4.465 6.971 1.00 1.80 C ATOM 182 OD1 ASP A 13 -13.368 4.758 6.506 1.00 2.47 O ATOM 183 OD2 ASP A 13 -11.187 5.017 6.606 1.00 2.26 O ATOM 0 H ASP A 13 -14.279 2.086 7.228 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.384 1.881 6.718 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -12.992 3.504 8.730 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -11.245 3.515 8.606 1.00 1.20 H new ATOM 188 N ASP A 14 -12.659 -0.196 8.399 1.00 0.89 N ATOM 189 CA ASP A 14 -12.563 -1.262 9.383 1.00 1.16 C ATOM 190 C ASP A 14 -11.310 -2.108 9.145 1.00 0.89 C ATOM 191 O ASP A 14 -10.234 -1.782 9.645 1.00 1.09 O ATOM 192 CB ASP A 14 -13.827 -2.125 9.343 1.00 1.77 C ATOM 193 CG ASP A 14 -13.713 -3.374 10.195 1.00 2.51 C ATOM 194 OD1 ASP A 14 -14.064 -3.311 11.392 1.00 2.64 O ATOM 195 OD2 ASP A 14 -13.272 -4.416 9.664 1.00 3.29 O ATOM 0 H ASP A 14 -13.266 -0.407 7.607 1.00 0.89 H new ATOM 0 HA ASP A 14 -12.479 -0.819 10.375 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -14.676 -1.534 9.685 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -14.033 -2.412 8.312 1.00 1.77 H new ATOM 200 N GLY A 15 -11.449 -3.192 8.383 1.00 0.88 N ATOM 201 CA GLY A 15 -10.312 -4.045 8.107 1.00 1.20 C ATOM 202 C GLY A 15 -10.436 -4.765 6.780 1.00 1.08 C ATOM 203 O GLY A 15 -10.084 -5.939 6.669 1.00 1.44 O ATOM 0 H GLY A 15 -12.326 -3.491 7.955 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -9.403 -3.444 8.107 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -10.210 -4.779 8.907 1.00 1.20 H new ATOM 207 N LYS A 16 -10.936 -4.065 5.766 1.00 0.67 N ATOM 208 CA LYS A 16 -11.111 -4.662 4.451 1.00 0.55 C ATOM 209 C LYS A 16 -11.369 -3.595 3.394 1.00 0.43 C ATOM 210 O LYS A 16 -12.458 -3.512 2.838 1.00 0.44 O ATOM 211 CB LYS A 16 -12.267 -5.663 4.475 1.00 0.64 C ATOM 212 CG LYS A 16 -12.400 -6.475 3.197 1.00 1.62 C ATOM 213 CD LYS A 16 -13.540 -7.477 3.289 1.00 1.99 C ATOM 214 CE LYS A 16 -13.614 -8.356 2.051 1.00 2.62 C ATOM 215 NZ LYS A 16 -13.844 -7.558 0.815 1.00 3.40 N ATOM 0 H LYS A 16 -11.225 -3.089 5.831 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.190 -5.184 4.192 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -12.129 -6.344 5.315 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -13.198 -5.125 4.651 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -12.571 -5.804 2.355 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -11.466 -7.002 3.001 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -13.406 -8.102 4.172 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -14.483 -6.945 3.415 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -12.687 -8.921 1.951 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -14.418 -9.082 2.169 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -14.040 -8.199 0.020 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -14.656 -6.924 0.957 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -12.997 -6.993 0.604 1.00 3.40 H new ATOM 229 N THR A 17 -10.350 -2.795 3.111 1.00 0.36 N ATOM 230 CA THR A 17 -10.454 -1.740 2.112 1.00 0.27 C ATOM 231 C THR A 17 -10.148 -2.279 0.730 1.00 0.26 C ATOM 232 O THR A 17 -9.744 -3.433 0.585 1.00 0.33 O ATOM 233 CB THR A 17 -9.484 -0.596 2.411 1.00 0.26 C ATOM 234 OG1 THR A 17 -9.706 0.473 1.492 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.038 -1.071 2.330 1.00 0.32 C ATOM 0 H THR A 17 -9.437 -2.857 3.562 1.00 0.36 H new ATOM 0 HA THR A 17 -11.477 -1.366 2.147 1.00 0.27 H new ATOM 0 HB THR A 17 -9.665 -0.243 3.426 1.00 0.26 H new ATOM 0 HG1 THR A 17 -8.965 0.513 0.852 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.369 -0.238 2.547 1.00 0.32 H new ATOM 0 HG22 THR A 17 -7.875 -1.866 3.057 1.00 0.32 H new ATOM 0 HG23 THR A 17 -7.835 -1.449 1.328 1.00 0.32 H new ATOM 243 N ILE A 18 -10.324 -1.446 -0.290 1.00 0.22 N ATOM 244 CA ILE A 18 -10.081 -1.900 -1.646 1.00 0.26 C ATOM 245 C ILE A 18 -9.536 -0.818 -2.583 1.00 0.19 C ATOM 246 O ILE A 18 -8.608 -1.097 -3.343 1.00 0.20 O ATOM 247 CB ILE A 18 -11.370 -2.534 -2.233 1.00 0.40 C ATOM 248 CG1 ILE A 18 -11.625 -3.900 -1.591 1.00 0.50 C ATOM 249 CG2 ILE A 18 -11.301 -2.683 -3.753 1.00 0.46 C ATOM 250 CD1 ILE A 18 -12.973 -4.493 -1.944 1.00 1.17 C ATOM 0 H ILE A 18 -10.627 -0.476 -0.204 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.293 -2.650 -1.578 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.194 -1.858 -2.005 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -10.841 -4.590 -1.902 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -11.553 -3.802 -0.508 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -12.226 -3.131 -4.117 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.169 -1.702 -4.209 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -10.459 -3.322 -4.018 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -13.084 -5.460 -1.454 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -13.764 -3.823 -1.608 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -13.042 -4.623 -3.024 1.00 1.17 H new ATOM 262 N GLU A 19 -10.074 0.399 -2.562 1.00 0.17 N ATOM 263 CA GLU A 19 -9.573 1.389 -3.509 1.00 0.15 C ATOM 264 C GLU A 19 -9.706 2.835 -3.064 1.00 0.17 C ATOM 265 O GLU A 19 -10.514 3.190 -2.215 1.00 0.29 O ATOM 266 CB GLU A 19 -10.244 1.208 -4.867 1.00 0.23 C ATOM 267 CG GLU A 19 -9.573 1.974 -5.993 1.00 0.78 C ATOM 268 CD GLU A 19 -9.871 1.388 -7.359 1.00 1.29 C ATOM 269 OE1 GLU A 19 -10.936 1.718 -7.927 1.00 1.92 O ATOM 270 OE2 GLU A 19 -9.043 0.600 -7.862 1.00 1.76 O ATOM 0 H GLU A 19 -10.816 0.712 -1.936 1.00 0.17 H new ATOM 0 HA GLU A 19 -8.502 1.199 -3.573 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -10.253 0.147 -5.118 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.284 1.527 -4.793 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -9.904 3.012 -5.968 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -8.495 1.979 -5.832 1.00 0.78 H new ATOM 277 N TYR A 20 -8.876 3.643 -3.711 1.00 0.13 N ATOM 278 CA TYR A 20 -8.777 5.088 -3.479 1.00 0.13 C ATOM 279 C TYR A 20 -9.755 5.951 -4.290 1.00 0.13 C ATOM 280 O TYR A 20 -10.013 5.704 -5.468 1.00 0.17 O ATOM 281 CB TYR A 20 -7.340 5.559 -3.754 1.00 0.14 C ATOM 282 CG TYR A 20 -6.755 5.176 -5.122 1.00 0.17 C ATOM 283 CD1 TYR A 20 -7.543 4.520 -6.058 1.00 0.20 C ATOM 284 CD2 TYR A 20 -5.436 5.451 -5.475 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.047 4.157 -7.296 1.00 0.20 C ATOM 286 CE2 TYR A 20 -4.932 5.094 -6.712 1.00 0.47 C ATOM 287 CZ TYR A 20 -5.643 4.515 -7.595 1.00 0.31 C ATOM 288 OH TYR A 20 -5.245 4.094 -8.851 1.00 0.38 O ATOM 0 H TYR A 20 -8.235 3.309 -4.430 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.055 5.229 -2.435 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.310 6.645 -3.660 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -6.691 5.154 -2.977 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -8.569 4.288 -5.813 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -4.793 5.954 -4.767 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -7.659 3.634 -8.015 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -3.899 5.314 -6.937 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.312 4.354 -9.003 1.00 0.38 H new ATOM 298 N LEU A 21 -10.305 6.970 -3.624 1.00 0.13 N ATOM 299 CA LEU A 21 -11.214 7.915 -4.248 1.00 0.15 C ATOM 300 C LEU A 21 -11.128 9.267 -3.524 1.00 0.18 C ATOM 301 O LEU A 21 -11.494 9.370 -2.357 1.00 0.25 O ATOM 302 CB LEU A 21 -12.642 7.364 -4.222 1.00 0.20 C ATOM 303 CG LEU A 21 -13.708 8.271 -4.832 1.00 0.80 C ATOM 304 CD1 LEU A 21 -13.431 8.498 -6.311 1.00 1.67 C ATOM 305 CD2 LEU A 21 -15.090 7.669 -4.632 1.00 1.26 C ATOM 0 H LEU A 21 -10.128 7.157 -2.637 1.00 0.13 H new ATOM 0 HA LEU A 21 -10.929 8.063 -5.290 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -12.655 6.411 -4.751 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -12.914 7.158 -3.187 1.00 0.20 H new ATOM 0 HG LEU A 21 -13.675 9.236 -4.326 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -14.200 9.147 -6.730 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -12.455 8.969 -6.430 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -13.439 7.541 -6.834 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -15.840 8.326 -5.072 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -15.135 6.693 -5.115 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -15.287 7.556 -3.566 1.00 1.26 H new ATOM 317 N VAL A 22 -10.618 10.301 -4.197 1.00 0.18 N ATOM 318 CA VAL A 22 -10.512 11.621 -3.572 1.00 0.23 C ATOM 319 C VAL A 22 -11.596 12.547 -4.133 1.00 0.27 C ATOM 320 O VAL A 22 -11.946 12.470 -5.311 1.00 0.51 O ATOM 321 CB VAL A 22 -9.103 12.279 -3.768 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.154 13.808 -3.810 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.167 11.845 -2.658 1.00 0.55 C ATOM 0 H VAL A 22 -10.278 10.253 -5.157 1.00 0.18 H new ATOM 0 HA VAL A 22 -10.651 11.478 -2.500 1.00 0.23 H new ATOM 0 HB VAL A 22 -8.736 11.937 -4.736 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.147 14.202 -3.948 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -9.785 14.128 -4.639 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -9.566 14.184 -2.874 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.191 12.308 -2.804 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -8.575 12.154 -1.696 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.061 10.760 -2.675 1.00 0.55 H new ATOM 333 N LYS A 23 -12.115 13.416 -3.284 1.00 0.37 N ATOM 334 CA LYS A 23 -13.113 14.388 -3.697 1.00 0.43 C ATOM 335 C LYS A 23 -12.886 15.673 -2.914 1.00 0.50 C ATOM 336 O LYS A 23 -12.435 15.636 -1.770 1.00 0.69 O ATOM 337 CB LYS A 23 -14.538 13.859 -3.503 1.00 0.52 C ATOM 338 CG LYS A 23 -14.749 12.449 -4.030 1.00 0.58 C ATOM 339 CD LYS A 23 -14.213 11.409 -3.062 1.00 1.00 C ATOM 340 CE LYS A 23 -15.238 10.316 -2.802 1.00 1.90 C ATOM 341 NZ LYS A 23 -16.454 10.844 -2.120 1.00 1.88 N ATOM 0 H LYS A 23 -11.860 13.469 -2.298 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.005 14.584 -4.764 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -14.781 13.879 -2.441 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -15.236 14.531 -4.003 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -15.812 12.277 -4.199 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -14.252 12.341 -4.994 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -13.302 10.968 -3.467 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -13.944 11.889 -2.121 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.524 9.854 -3.747 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -14.788 9.535 -2.189 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -16.917 10.077 -1.593 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -16.181 11.601 -1.461 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -17.113 11.223 -2.830 1.00 1.88 H new ATOM 355 N TRP A 24 -13.182 16.809 -3.524 1.00 0.52 N ATOM 356 CA TRP A 24 -12.946 18.092 -2.872 1.00 0.60 C ATOM 357 C TRP A 24 -14.229 18.887 -2.669 1.00 0.73 C ATOM 358 O TRP A 24 -14.213 20.118 -2.666 1.00 1.03 O ATOM 359 CB TRP A 24 -11.986 18.902 -3.726 1.00 0.74 C ATOM 360 CG TRP A 24 -10.601 18.375 -3.640 1.00 0.73 C ATOM 361 CD1 TRP A 24 -9.810 17.911 -4.652 1.00 0.80 C ATOM 362 CD2 TRP A 24 -9.861 18.225 -2.441 1.00 0.75 C ATOM 363 NE1 TRP A 24 -8.605 17.487 -4.139 1.00 0.88 N ATOM 364 CE2 TRP A 24 -8.617 17.672 -2.779 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.139 18.517 -1.108 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -7.650 17.398 -1.819 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.184 18.244 -0.161 1.00 0.84 C ATOM 368 CH2 TRP A 24 -7.958 17.693 -0.517 1.00 0.98 C ATOM 0 H TRP A 24 -13.582 16.872 -4.460 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.527 17.894 -1.885 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -12.319 18.885 -4.764 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -12.001 19.943 -3.403 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -10.087 17.881 -5.695 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -7.832 17.100 -4.680 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.087 18.950 -0.825 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -6.696 16.970 -2.088 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.388 18.461 0.877 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.229 17.492 0.254 1.00 0.98 H new ATOM 433 N ASP A 29 -14.972 14.030 -7.598 1.00 0.58 N ATOM 434 CA ASP A 29 -13.900 13.094 -7.908 1.00 0.43 C ATOM 435 C ASP A 29 -12.668 13.817 -8.447 1.00 0.38 C ATOM 436 O ASP A 29 -12.603 14.157 -9.630 1.00 0.52 O ATOM 437 CB ASP A 29 -14.382 12.057 -8.923 1.00 0.61 C ATOM 438 CG ASP A 29 -13.288 11.087 -9.324 1.00 1.33 C ATOM 439 OD1 ASP A 29 -13.097 10.081 -8.610 1.00 1.36 O ATOM 440 OD2 ASP A 29 -12.621 11.336 -10.350 1.00 2.22 O ATOM 0 HA ASP A 29 -13.619 12.590 -6.983 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.219 11.501 -8.501 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -14.754 12.568 -9.811 1.00 0.61 H new ATOM 445 N ALA A 30 -11.690 14.046 -7.573 1.00 0.32 N ATOM 446 CA ALA A 30 -10.452 14.714 -7.960 1.00 0.35 C ATOM 447 C ALA A 30 -9.388 13.697 -8.327 1.00 0.37 C ATOM 448 O ALA A 30 -9.153 13.406 -9.501 1.00 0.71 O ATOM 449 CB ALA A 30 -9.970 15.627 -6.843 1.00 0.40 C ATOM 0 H ALA A 30 -11.733 13.777 -6.590 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.649 15.327 -8.840 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.046 16.118 -7.148 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -10.730 16.381 -6.636 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -9.789 15.038 -5.944 1.00 0.40 H new ATOM 455 N THR A 31 -8.758 13.167 -7.307 1.00 0.31 N ATOM 456 CA THR A 31 -7.718 12.156 -7.462 1.00 0.29 C ATOM 457 C THR A 31 -8.116 10.882 -6.698 1.00 0.20 C ATOM 458 O THR A 31 -9.161 10.303 -6.991 1.00 0.19 O ATOM 459 CB THR A 31 -6.347 12.688 -6.989 1.00 0.38 C ATOM 460 OG1 THR A 31 -5.402 11.614 -6.910 1.00 1.31 O ATOM 461 CG2 THR A 31 -6.467 13.369 -5.634 1.00 1.25 C ATOM 0 H THR A 31 -8.947 13.420 -6.337 1.00 0.31 H new ATOM 0 HA THR A 31 -7.620 11.913 -8.520 1.00 0.29 H new ATOM 0 HB THR A 31 -5.999 13.422 -7.716 1.00 0.38 H new ATOM 0 HG1 THR A 31 -4.536 11.962 -6.611 1.00 1.31 H new ATOM 0 HG21 THR A 31 -5.489 13.735 -5.323 1.00 1.25 H new ATOM 0 HG22 THR A 31 -7.161 14.206 -5.708 1.00 1.25 H new ATOM 0 HG23 THR A 31 -6.838 12.654 -4.899 1.00 1.25 H new ATOM 469 N TRP A 32 -7.315 10.438 -5.717 1.00 0.18 N ATOM 470 CA TRP A 32 -7.666 9.250 -4.949 1.00 0.16 C ATOM 471 C TRP A 32 -7.088 9.309 -3.536 1.00 0.21 C ATOM 472 O TRP A 32 -5.993 9.832 -3.330 1.00 0.29 O ATOM 473 CB TRP A 32 -7.172 8.001 -5.654 1.00 0.17 C ATOM 474 CG TRP A 32 -7.077 8.133 -7.147 1.00 0.22 C ATOM 475 CD1 TRP A 32 -5.951 8.355 -7.886 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.161 8.056 -8.080 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.269 8.421 -9.220 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.620 8.239 -9.365 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.538 7.847 -7.951 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.408 8.221 -10.514 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.318 7.831 -9.090 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.752 8.015 -10.357 1.00 0.44 C ATOM 0 H TRP A 32 -6.437 10.880 -5.446 1.00 0.18 H new ATOM 0 HA TRP A 32 -8.753 9.215 -4.872 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.190 7.740 -5.260 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -7.841 7.174 -5.416 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -4.956 8.463 -7.481 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.607 8.580 -9.980 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -9.983 7.701 -6.978 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.974 8.364 -11.493 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.383 7.674 -9.002 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.389 7.994 -11.229 1.00 0.44 H new ATOM 493 N GLU A 33 -7.828 8.773 -2.559 1.00 0.20 N ATOM 494 CA GLU A 33 -7.367 8.784 -1.173 1.00 0.26 C ATOM 495 C GLU A 33 -6.569 7.498 -0.839 1.00 0.26 C ATOM 496 O GLU A 33 -5.343 7.503 -0.945 1.00 0.30 O ATOM 497 CB GLU A 33 -8.532 9.016 -0.202 1.00 0.30 C ATOM 498 CG GLU A 33 -8.853 10.481 0.039 1.00 0.47 C ATOM 499 CD GLU A 33 -9.451 10.724 1.406 1.00 0.93 C ATOM 500 OE1 GLU A 33 -10.287 9.905 1.839 1.00 1.06 O ATOM 501 OE2 GLU A 33 -9.084 11.732 2.044 1.00 1.98 O ATOM 0 H GLU A 33 -8.737 8.332 -2.703 1.00 0.20 H new ATOM 0 HA GLU A 33 -6.682 9.623 -1.050 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -9.421 8.519 -0.592 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -8.296 8.545 0.752 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -7.943 11.071 -0.066 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -9.548 10.828 -0.725 1.00 0.47 H new ATOM 508 N PRO A 34 -7.239 6.380 -0.445 1.00 0.25 N ATOM 509 CA PRO A 34 -6.592 5.102 -0.117 1.00 0.28 C ATOM 510 C PRO A 34 -5.222 4.871 -0.780 1.00 0.30 C ATOM 511 O PRO A 34 -4.221 5.374 -0.292 1.00 0.60 O ATOM 512 CB PRO A 34 -7.668 4.128 -0.575 1.00 0.30 C ATOM 513 CG PRO A 34 -8.895 4.771 -0.072 1.00 0.28 C ATOM 514 CD PRO A 34 -8.695 6.249 -0.260 1.00 0.24 C ATOM 0 HA PRO A 34 -6.309 5.015 0.932 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -7.681 4.015 -1.659 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -7.525 3.134 -0.152 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -9.771 4.423 -0.620 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.059 4.530 0.978 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.244 6.621 -1.125 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.042 6.814 0.605 1.00 0.24 H new ATOM 522 N GLN A 35 -5.141 4.112 -1.870 1.00 0.28 N ATOM 523 CA GLN A 35 -3.851 3.875 -2.518 1.00 0.26 C ATOM 524 C GLN A 35 -3.268 5.141 -3.170 1.00 0.23 C ATOM 525 O GLN A 35 -2.883 5.121 -4.338 1.00 0.26 O ATOM 526 CB GLN A 35 -3.985 2.759 -3.553 1.00 0.40 C ATOM 527 CG GLN A 35 -2.655 2.272 -4.111 1.00 0.84 C ATOM 528 CD GLN A 35 -2.823 1.153 -5.121 1.00 1.32 C ATOM 529 OE1 GLN A 35 -3.762 0.361 -5.039 1.00 2.07 O ATOM 530 NE2 GLN A 35 -1.910 1.083 -6.083 1.00 1.84 N ATOM 0 H GLN A 35 -5.937 3.657 -2.318 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.151 3.574 -1.738 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -4.508 1.917 -3.099 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -4.605 3.113 -4.376 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.135 3.106 -4.581 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.026 1.926 -3.291 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -1.148 1.760 -6.113 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -1.971 0.352 -6.792 1.00 1.84 H new ATOM 539 N ASP A 36 -3.204 6.239 -2.414 1.00 0.25 N ATOM 540 CA ASP A 36 -2.678 7.500 -2.915 1.00 0.29 C ATOM 541 C ASP A 36 -2.115 8.330 -1.764 1.00 0.34 C ATOM 542 O ASP A 36 -2.772 9.243 -1.281 1.00 0.51 O ATOM 543 CB ASP A 36 -3.779 8.291 -3.637 1.00 0.34 C ATOM 544 CG ASP A 36 -3.485 8.464 -5.114 1.00 0.53 C ATOM 545 OD1 ASP A 36 -3.764 7.528 -5.890 1.00 0.83 O ATOM 546 OD2 ASP A 36 -2.972 9.539 -5.494 1.00 0.83 O ATOM 0 H ASP A 36 -3.515 6.274 -1.443 1.00 0.25 H new ATOM 0 HA ASP A 36 -1.878 7.283 -3.623 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -4.732 7.777 -3.516 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -3.884 9.271 -3.172 1.00 0.34 H new ATOM 551 N ASN A 37 -0.887 8.046 -1.348 1.00 0.29 N ATOM 552 CA ASN A 37 -0.275 8.763 -0.232 1.00 0.34 C ATOM 553 C ASN A 37 0.474 10.009 -0.705 1.00 0.48 C ATOM 554 O ASN A 37 1.546 10.336 -0.201 1.00 0.58 O ATOM 555 CB ASN A 37 0.664 7.833 0.542 1.00 0.34 C ATOM 556 CG ASN A 37 1.322 8.510 1.729 1.00 0.67 C ATOM 557 OD1 ASN A 37 2.434 9.027 1.628 1.00 1.41 O ATOM 558 ND2 ASN A 37 0.636 8.510 2.866 1.00 1.45 N ATOM 0 H ASN A 37 -0.295 7.327 -1.764 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.074 9.094 0.431 1.00 0.34 H new ATOM 0 HB2 ASN A 37 0.102 6.966 0.890 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.436 7.462 -0.132 1.00 0.34 H new ATOM 0 HD21 ASN A 37 1.028 8.950 3.698 1.00 1.45 H new ATOM 0 HD22 ASN A 37 -0.283 8.070 2.907 1.00 1.45 H new ATOM 565 N VAL A 38 -0.103 10.697 -1.682 1.00 0.54 N ATOM 566 CA VAL A 38 0.486 11.922 -2.217 1.00 0.71 C ATOM 567 C VAL A 38 0.056 13.140 -1.390 1.00 0.76 C ATOM 568 O VAL A 38 -0.393 14.151 -1.929 1.00 1.43 O ATOM 569 CB VAL A 38 0.094 12.128 -3.694 1.00 0.94 C ATOM 570 CG1 VAL A 38 -1.406 12.347 -3.833 1.00 1.55 C ATOM 571 CG2 VAL A 38 0.872 13.285 -4.305 1.00 1.64 C ATOM 0 H VAL A 38 -0.982 10.427 -2.123 1.00 0.54 H new ATOM 0 HA VAL A 38 1.569 11.819 -2.156 1.00 0.71 H new ATOM 0 HB VAL A 38 0.353 11.222 -4.241 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -1.657 12.490 -4.884 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -1.938 11.477 -3.448 1.00 1.55 H new ATOM 0 HG13 VAL A 38 -1.699 13.231 -3.267 1.00 1.55 H new ATOM 0 HG21 VAL A 38 0.578 13.411 -5.347 1.00 1.64 H new ATOM 0 HG22 VAL A 38 0.656 14.200 -3.754 1.00 1.64 H new ATOM 0 HG23 VAL A 38 1.940 13.074 -4.252 1.00 1.64 H new ATOM 581 N ASP A 39 0.205 13.027 -0.071 1.00 0.68 N ATOM 582 CA ASP A 39 -0.158 14.097 0.857 1.00 0.69 C ATOM 583 C ASP A 39 0.316 13.734 2.253 1.00 0.71 C ATOM 584 O ASP A 39 0.939 14.531 2.956 1.00 1.42 O ATOM 585 CB ASP A 39 -1.670 14.330 0.844 1.00 0.74 C ATOM 586 CG ASP A 39 -2.086 15.477 1.744 1.00 1.27 C ATOM 587 OD1 ASP A 39 -1.706 16.629 1.451 1.00 1.35 O ATOM 588 OD2 ASP A 39 -2.795 15.223 2.741 1.00 2.06 O ATOM 0 H ASP A 39 0.579 12.194 0.383 1.00 0.68 H new ATOM 0 HA ASP A 39 0.326 15.023 0.545 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -1.994 14.536 -0.176 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.178 13.420 1.162 1.00 0.74 H new ATOM 593 N SER A 40 0.005 12.511 2.625 1.00 0.43 N ATOM 594 CA SER A 40 0.407 11.934 3.904 1.00 0.32 C ATOM 595 C SER A 40 -0.316 12.528 5.115 1.00 0.26 C ATOM 596 O SER A 40 0.012 12.186 6.251 1.00 0.31 O ATOM 597 CB SER A 40 1.917 12.074 4.090 1.00 0.41 C ATOM 598 OG SER A 40 2.335 11.495 5.314 1.00 1.39 O ATOM 0 H SER A 40 -0.542 11.875 2.044 1.00 0.43 H new ATOM 0 HA SER A 40 0.118 10.884 3.860 1.00 0.32 H new ATOM 0 HB2 SER A 40 2.435 11.593 3.261 1.00 0.41 H new ATOM 0 HB3 SER A 40 2.193 13.128 4.070 1.00 0.41 H new ATOM 0 HG SER A 40 1.569 11.426 5.922 1.00 1.39 H new ATOM 604 N THR A 41 -1.285 13.402 4.894 1.00 0.25 N ATOM 605 CA THR A 41 -2.013 13.996 6.011 1.00 0.26 C ATOM 606 C THR A 41 -3.503 13.701 5.930 1.00 0.24 C ATOM 607 O THR A 41 -4.068 13.047 6.807 1.00 0.27 O ATOM 608 CB THR A 41 -1.802 15.520 6.083 1.00 0.37 C ATOM 609 OG1 THR A 41 -2.401 16.153 4.947 1.00 1.39 O ATOM 610 CG2 THR A 41 -0.320 15.861 6.134 1.00 1.35 C ATOM 0 H THR A 41 -1.584 13.714 3.970 1.00 0.25 H new ATOM 0 HA THR A 41 -1.610 13.541 6.916 1.00 0.26 H new ATOM 0 HB THR A 41 -2.275 15.885 6.995 1.00 0.37 H new ATOM 0 HG1 THR A 41 -2.046 15.754 4.125 1.00 1.39 H new ATOM 0 HG21 THR A 41 -0.197 16.943 6.184 1.00 1.35 H new ATOM 0 HG22 THR A 41 0.129 15.403 7.016 1.00 1.35 H new ATOM 0 HG23 THR A 41 0.172 15.481 5.238 1.00 1.35 H new ATOM 618 N LEU A 42 -4.134 14.190 4.874 1.00 0.29 N ATOM 619 CA LEU A 42 -5.561 13.988 4.683 1.00 0.32 C ATOM 620 C LEU A 42 -5.840 12.666 4.002 1.00 0.26 C ATOM 621 O LEU A 42 -6.896 12.071 4.202 1.00 0.29 O ATOM 622 CB LEU A 42 -6.140 15.128 3.848 1.00 0.46 C ATOM 623 CG LEU A 42 -5.799 15.076 2.355 1.00 0.95 C ATOM 624 CD1 LEU A 42 -6.871 14.319 1.584 1.00 1.83 C ATOM 625 CD2 LEU A 42 -5.629 16.482 1.798 1.00 1.60 C ATOM 0 H LEU A 42 -3.680 14.729 4.137 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.035 13.975 5.664 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -7.224 15.124 3.958 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -5.782 16.074 4.254 1.00 0.46 H new ATOM 0 HG LEU A 42 -4.856 14.543 2.237 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -6.609 14.294 0.526 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -6.942 13.300 1.964 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -7.831 14.820 1.708 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -5.387 16.426 0.737 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -6.556 17.040 1.930 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -4.822 16.988 2.328 1.00 1.60 H new ATOM 637 N VAL A 43 -4.895 12.203 3.199 1.00 0.25 N ATOM 638 CA VAL A 43 -5.076 10.958 2.485 1.00 0.27 C ATOM 639 C VAL A 43 -4.543 9.782 3.285 1.00 0.24 C ATOM 640 O VAL A 43 -5.235 8.786 3.471 1.00 0.29 O ATOM 641 CB VAL A 43 -4.390 10.987 1.117 1.00 0.36 C ATOM 642 CG1 VAL A 43 -4.774 9.752 0.333 1.00 0.53 C ATOM 643 CG2 VAL A 43 -4.759 12.252 0.357 1.00 0.49 C ATOM 0 H VAL A 43 -4.004 12.669 3.029 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.149 10.836 2.338 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.309 10.992 1.259 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.285 9.773 -0.641 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -4.459 8.862 0.878 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -5.855 9.729 0.196 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.261 12.252 -0.612 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -5.839 12.286 0.210 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.442 13.125 0.928 1.00 0.49 H new ATOM 653 N LEU A 44 -3.306 9.911 3.753 1.00 0.20 N ATOM 654 CA LEU A 44 -2.655 8.861 4.547 1.00 0.22 C ATOM 655 C LEU A 44 -3.640 8.206 5.521 1.00 0.25 C ATOM 656 O LEU A 44 -3.589 7.000 5.747 1.00 0.38 O ATOM 657 CB LEU A 44 -1.447 9.439 5.298 1.00 0.23 C ATOM 658 CG LEU A 44 -1.056 8.742 6.609 1.00 0.37 C ATOM 659 CD1 LEU A 44 -0.597 7.317 6.343 1.00 1.13 C ATOM 660 CD2 LEU A 44 0.029 9.528 7.328 1.00 1.29 C ATOM 0 H LEU A 44 -2.726 10.736 3.598 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.306 8.086 3.865 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -0.587 9.415 4.629 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -1.651 10.487 5.517 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.936 8.703 7.252 1.00 0.37 H new ATOM 0 HD11 LEU A 44 -0.324 6.841 7.285 1.00 1.13 H new ATOM 0 HD12 LEU A 44 -1.405 6.756 5.873 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.268 7.331 5.680 1.00 1.13 H new ATOM 0 HD21 LEU A 44 0.293 9.019 8.255 1.00 1.29 H new ATOM 0 HD22 LEU A 44 0.910 9.600 6.690 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -0.337 10.529 7.556 1.00 1.29 H new ATOM 672 N LEU A 45 -4.527 9.010 6.098 1.00 0.22 N ATOM 673 CA LEU A 45 -5.520 8.495 7.031 1.00 0.27 C ATOM 674 C LEU A 45 -6.475 7.569 6.309 1.00 0.25 C ATOM 675 O LEU A 45 -6.614 6.407 6.688 1.00 0.29 O ATOM 676 CB LEU A 45 -6.273 9.645 7.699 1.00 0.32 C ATOM 677 CG LEU A 45 -5.385 10.666 8.416 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.234 11.755 9.053 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.524 9.977 9.463 1.00 0.37 C ATOM 0 H LEU A 45 -4.578 10.016 5.936 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.013 7.928 7.812 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -6.860 10.164 6.942 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -6.978 9.229 8.419 1.00 0.32 H new ATOM 0 HG LEU A 45 -4.727 11.130 7.681 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.587 12.472 9.558 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -6.809 12.266 8.281 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -6.915 11.308 9.777 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -3.899 10.716 9.964 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.165 9.487 10.196 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -3.890 9.233 8.981 1.00 0.37 H new ATOM 691 N TYR A 46 -7.137 8.064 5.279 1.00 0.28 N ATOM 692 CA TYR A 46 -8.023 7.208 4.506 1.00 0.27 C ATOM 693 C TYR A 46 -7.196 6.146 3.782 1.00 0.23 C ATOM 694 O TYR A 46 -7.730 5.162 3.277 1.00 0.24 O ATOM 695 CB TYR A 46 -8.882 8.043 3.558 1.00 0.30 C ATOM 696 CG TYR A 46 -9.757 9.025 4.304 1.00 0.39 C ATOM 697 CD1 TYR A 46 -10.923 8.607 4.925 1.00 0.73 C ATOM 698 CD2 TYR A 46 -9.428 10.373 4.364 1.00 0.59 C ATOM 699 CE1 TYR A 46 -11.739 9.503 5.590 1.00 0.81 C ATOM 700 CE2 TYR A 46 -10.236 11.274 5.031 1.00 0.69 C ATOM 701 CZ TYR A 46 -11.344 10.824 5.709 1.00 0.63 C ATOM 702 OH TYR A 46 -12.198 11.730 6.303 1.00 0.76 O ATOM 0 H TYR A 46 -7.082 9.032 4.962 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.716 6.689 5.169 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.237 8.585 2.866 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.508 7.382 2.959 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -11.199 7.563 4.889 1.00 0.73 H new ATOM 0 HD2 TYR A 46 -8.527 10.722 3.882 1.00 0.59 H new ATOM 0 HE1 TYR A 46 -12.677 9.175 6.013 1.00 0.81 H new ATOM 0 HE2 TYR A 46 -9.998 12.327 5.020 1.00 0.69 H new ATOM 0 HH TYR A 46 -11.779 12.616 6.314 1.00 0.76 H new ATOM 712 N GLN A 47 -5.888 6.382 3.712 1.00 0.23 N ATOM 713 CA GLN A 47 -4.964 5.434 3.152 1.00 0.22 C ATOM 714 C GLN A 47 -4.420 4.550 4.253 1.00 0.23 C ATOM 715 O GLN A 47 -3.673 3.627 3.986 1.00 0.23 O ATOM 716 CB GLN A 47 -3.850 6.123 2.377 1.00 0.32 C ATOM 717 CG GLN A 47 -2.655 5.235 2.067 1.00 0.32 C ATOM 718 CD GLN A 47 -1.606 5.260 3.166 1.00 0.48 C ATOM 719 OE1 GLN A 47 -1.922 5.458 4.339 1.00 1.12 O ATOM 720 NE2 GLN A 47 -0.350 5.059 2.792 1.00 1.11 N ATOM 0 H GLN A 47 -5.451 7.241 4.046 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.494 4.810 2.433 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.257 6.502 1.440 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.507 6.986 2.948 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -2.997 4.211 1.920 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.201 5.557 1.130 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.130 4.898 1.809 1.00 1.11 H new ATOM 0 HE22 GLN A 47 0.396 5.065 3.487 1.00 1.11 H new ATOM 729 N GLN A 48 -4.791 4.813 5.516 1.00 0.27 N ATOM 730 CA GLN A 48 -4.388 3.912 6.598 1.00 0.30 C ATOM 731 C GLN A 48 -4.834 2.529 6.134 1.00 0.26 C ATOM 732 O GLN A 48 -4.244 1.494 6.448 1.00 0.28 O ATOM 733 CB GLN A 48 -5.059 4.296 7.926 1.00 0.35 C ATOM 734 CG GLN A 48 -6.537 3.940 8.003 1.00 0.35 C ATOM 735 CD GLN A 48 -7.214 4.512 9.233 1.00 0.61 C ATOM 736 OE1 GLN A 48 -6.582 4.697 10.274 1.00 1.28 O ATOM 737 NE2 GLN A 48 -8.506 4.799 9.120 1.00 1.42 N ATOM 0 H GLN A 48 -5.351 5.616 5.804 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.316 3.956 6.789 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.534 3.800 8.742 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.947 5.369 8.080 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -7.042 4.309 7.111 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.646 2.855 8.005 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -8.991 4.630 8.239 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -9.013 5.189 9.915 1.00 1.42 H new ATOM 746 N GLN A 49 -5.924 2.588 5.363 1.00 0.23 N ATOM 747 CA GLN A 49 -6.492 1.467 4.682 1.00 0.21 C ATOM 748 C GLN A 49 -5.466 0.907 3.700 1.00 0.20 C ATOM 749 O GLN A 49 -5.151 -0.283 3.718 1.00 0.25 O ATOM 750 CB GLN A 49 -7.731 1.944 3.902 1.00 0.22 C ATOM 751 CG GLN A 49 -8.788 2.694 4.714 1.00 0.30 C ATOM 752 CD GLN A 49 -8.837 2.296 6.179 1.00 0.49 C ATOM 753 OE1 GLN A 49 -8.993 3.146 7.059 1.00 1.19 O ATOM 754 NE2 GLN A 49 -8.741 1.000 6.449 1.00 1.37 N ATOM 0 H GLN A 49 -6.437 3.455 5.204 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.773 0.694 5.397 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.398 2.592 3.091 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.203 1.075 3.443 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.593 3.764 4.645 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -9.767 2.519 4.267 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -8.612 0.329 5.691 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -8.796 0.675 7.414 1.00 1.37 H new ATOM 763 N GLN A 50 -4.950 1.789 2.839 1.00 0.19 N ATOM 764 CA GLN A 50 -3.988 1.386 1.808 1.00 0.25 C ATOM 765 C GLN A 50 -2.507 1.529 2.157 1.00 0.36 C ATOM 766 O GLN A 50 -2.079 2.488 2.788 1.00 0.49 O ATOM 767 CB GLN A 50 -4.302 2.106 0.519 1.00 0.24 C ATOM 768 CG GLN A 50 -5.711 1.789 0.111 1.00 0.21 C ATOM 769 CD GLN A 50 -5.942 0.320 -0.214 1.00 0.25 C ATOM 770 OE1 GLN A 50 -7.032 -0.204 0.017 1.00 0.92 O ATOM 771 NE2 GLN A 50 -4.937 -0.353 -0.764 1.00 1.06 N ATOM 0 H GLN A 50 -5.181 2.783 2.835 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.122 0.309 1.709 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.181 3.181 0.650 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -3.606 1.800 -0.262 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.387 2.084 0.914 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -5.970 2.389 -0.761 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -4.047 0.113 -0.941 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -5.055 -1.336 -1.009 1.00 1.06 H new ATOM 780 N PRO A 51 -1.689 0.554 1.731 1.00 0.64 N ATOM 781 CA PRO A 51 -0.252 0.614 1.933 1.00 0.78 C ATOM 782 C PRO A 51 0.403 1.462 0.841 1.00 0.62 C ATOM 783 O PRO A 51 1.625 1.607 0.798 1.00 1.00 O ATOM 784 CB PRO A 51 0.173 -0.847 1.818 1.00 1.17 C ATOM 785 CG PRO A 51 -0.805 -1.450 0.868 1.00 1.36 C ATOM 786 CD PRO A 51 -2.093 -0.678 1.025 1.00 0.98 C ATOM 0 HA PRO A 51 0.037 1.068 2.881 1.00 0.78 H new ATOM 0 HB2 PRO A 51 1.193 -0.935 1.445 1.00 1.17 H new ATOM 0 HB3 PRO A 51 0.144 -1.346 2.787 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -0.439 -1.387 -0.157 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -0.958 -2.507 1.088 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.544 -0.454 0.058 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -2.829 -1.243 1.597 1.00 0.98 H new