USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 474 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 23 GLN : amide:sc= 0.521 K(o=1.3,f=-6.8!) USER MOD Set 1.2: A 35 TYR OH : rot 97:sc= 0.796 USER MOD Single : A 8 GLN : amide:sc= -4.37! C(o=-4.4!,f=-4.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= -0.14 (180deg=-0.528) USER MOD Single : A 18 TYR OH : rot 90:sc= -2.25! USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -170:sc= -0.132 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -174:sc= -0.121 (180deg=-0.258) USER MOD Single : A 48 GLN : amide:sc= -1.06 K(o=-1.1,f=-2.6!) USER MOD Single : A 49 MET CE :methyl 150:sc= -4.18! (180deg=-6.28!) USER MOD Single : A 50 TYR OH : rot 79:sc= 0.64 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 163:sc= 0 (180deg=-0.0622) USER MOD Single : A 56 ASN : amide:sc= -2.7 K(o=-2.7,f=-8.7!) USER MOD Single : A 57 THR OG1 : rot -91:sc= 1.08 USER MOD Single : A 60 ASN : amide:sc= -1.71 K(o=-1.7,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -13.995 -5.147 3.360 1.00 0.00 N ATOM 54 CA LEU A 4 -12.737 -5.862 3.549 1.00 0.00 C ATOM 55 C LEU A 4 -12.735 -6.621 4.872 1.00 0.00 C ATOM 56 O LEU A 4 -12.896 -7.842 4.900 1.00 0.00 O ATOM 57 CB LEU A 4 -11.552 -4.887 3.504 1.00 0.00 C ATOM 58 CG LEU A 4 -11.843 -3.471 4.019 1.00 0.00 C ATOM 59 CD1 LEU A 4 -10.907 -3.111 5.165 1.00 0.00 C ATOM 60 CD2 LEU A 4 -11.720 -2.456 2.892 1.00 0.00 C ATOM 0 HA LEU A 4 -12.635 -6.581 2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.735 -5.308 4.091 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.201 -4.816 2.474 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.866 -3.449 4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.131 -2.103 5.515 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.045 -3.818 5.983 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.874 -3.154 4.819 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.930 -1.458 3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.709 -2.483 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.433 -2.699 2.104 1.00 0.00 H new ATOM 72 N ASP A 5 -12.550 -5.890 5.967 1.00 0.00 N ATOM 73 CA ASP A 5 -12.522 -6.480 7.299 1.00 0.00 C ATOM 74 C ASP A 5 -12.099 -5.435 8.330 1.00 0.00 C ATOM 75 O ASP A 5 -11.787 -4.298 7.975 1.00 0.00 O ATOM 76 CB ASP A 5 -11.563 -7.676 7.337 1.00 0.00 C ATOM 77 CG ASP A 5 -12.275 -8.981 7.639 1.00 0.00 C ATOM 78 OD1 ASP A 5 -13.380 -8.935 8.217 1.00 0.00 O ATOM 79 OD2 ASP A 5 -11.726 -10.049 7.294 1.00 0.00 O ATOM 0 H ASP A 5 -12.416 -4.879 5.956 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.525 -6.831 7.543 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.051 -7.758 6.378 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.797 -7.500 8.093 1.00 0.00 H new ATOM 84 N PRO A 6 -12.085 -5.801 9.622 1.00 0.00 N ATOM 85 CA PRO A 6 -11.701 -4.885 10.695 1.00 0.00 C ATOM 86 C PRO A 6 -10.190 -4.822 10.910 1.00 0.00 C ATOM 87 O PRO A 6 -9.724 -4.690 12.042 1.00 0.00 O ATOM 88 CB PRO A 6 -12.387 -5.499 11.911 1.00 0.00 C ATOM 89 CG PRO A 6 -12.378 -6.966 11.643 1.00 0.00 C ATOM 90 CD PRO A 6 -12.449 -7.133 10.144 1.00 0.00 C ATOM 0 HA PRO A 6 -11.989 -3.856 10.482 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.853 -5.260 12.831 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.403 -5.123 12.026 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.474 -7.427 12.041 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.224 -7.453 12.127 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.760 -7.901 9.794 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.447 -7.430 9.822 1.00 0.00 H new ATOM 98 N VAL A 7 -9.426 -4.914 9.823 1.00 0.00 N ATOM 99 CA VAL A 7 -7.971 -4.864 9.909 1.00 0.00 C ATOM 100 C VAL A 7 -7.344 -4.439 8.585 1.00 0.00 C ATOM 101 O VAL A 7 -6.417 -3.630 8.560 1.00 0.00 O ATOM 102 CB VAL A 7 -7.383 -6.227 10.322 1.00 0.00 C ATOM 103 CG1 VAL A 7 -7.814 -6.594 11.734 1.00 0.00 C ATOM 104 CG2 VAL A 7 -7.792 -7.307 9.334 1.00 0.00 C ATOM 0 H VAL A 7 -9.790 -5.023 8.877 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.734 -4.123 10.672 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.296 -6.149 10.310 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.388 -7.560 12.005 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.462 -5.833 12.431 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.902 -6.652 11.779 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.367 -8.262 9.643 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.879 -7.384 9.309 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.424 -7.050 8.341 1.00 0.00 H new ATOM 114 N GLN A 8 -7.850 -4.989 7.484 1.00 0.00 N ATOM 115 CA GLN A 8 -7.328 -4.663 6.158 1.00 0.00 C ATOM 116 C GLN A 8 -7.277 -3.152 5.947 1.00 0.00 C ATOM 117 O GLN A 8 -6.418 -2.644 5.227 1.00 0.00 O ATOM 118 CB GLN A 8 -8.178 -5.309 5.058 1.00 0.00 C ATOM 119 CG GLN A 8 -8.700 -6.698 5.403 1.00 0.00 C ATOM 120 CD GLN A 8 -7.630 -7.600 5.987 1.00 0.00 C ATOM 121 OE1 GLN A 8 -6.441 -7.428 5.720 1.00 0.00 O ATOM 122 NE2 GLN A 8 -8.051 -8.571 6.788 1.00 0.00 N ATOM 0 H GLN A 8 -8.618 -5.660 7.483 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.315 -5.061 6.099 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -9.025 -4.659 4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.584 -5.373 4.146 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.520 -6.606 6.115 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -9.108 -7.161 4.505 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.047 -8.677 6.982 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.379 -9.212 7.210 1.00 0.00 H new ATOM 131 N LYS A 9 -8.202 -2.439 6.582 1.00 0.00 N ATOM 132 CA LYS A 9 -8.259 -0.987 6.464 1.00 0.00 C ATOM 133 C LYS A 9 -7.039 -0.342 7.111 1.00 0.00 C ATOM 134 O LYS A 9 -6.385 0.511 6.511 1.00 0.00 O ATOM 135 CB LYS A 9 -9.539 -0.448 7.108 1.00 0.00 C ATOM 136 CG LYS A 9 -9.679 -0.804 8.579 1.00 0.00 C ATOM 137 CD LYS A 9 -11.135 -0.806 9.016 1.00 0.00 C ATOM 138 CE LYS A 9 -11.759 0.572 8.880 1.00 0.00 C ATOM 139 NZ LYS A 9 -13.034 0.683 9.640 1.00 0.00 N ATOM 0 H LYS A 9 -8.921 -2.843 7.182 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.263 -0.734 5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.560 0.637 7.002 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.400 -0.838 6.565 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.243 -1.786 8.760 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.118 -0.090 9.182 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.696 -1.521 8.414 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.205 -1.137 10.052 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.057 1.325 9.238 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.945 0.784 7.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.427 1.638 9.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.714 -0.018 9.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.853 0.506 10.649 1.00 0.00 H new ATOM 153 N LEU A 10 -6.732 -0.760 8.335 1.00 0.00 N ATOM 154 CA LEU A 10 -5.584 -0.226 9.057 1.00 0.00 C ATOM 155 C LEU A 10 -4.297 -0.507 8.290 1.00 0.00 C ATOM 156 O LEU A 10 -3.389 0.323 8.251 1.00 0.00 O ATOM 157 CB LEU A 10 -5.503 -0.840 10.456 1.00 0.00 C ATOM 158 CG LEU A 10 -4.721 -0.017 11.481 1.00 0.00 C ATOM 159 CD1 LEU A 10 -3.281 0.170 11.028 1.00 0.00 C ATOM 160 CD2 LEU A 10 -5.390 1.331 11.704 1.00 0.00 C ATOM 0 H LEU A 10 -7.262 -1.466 8.846 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.708 0.853 9.152 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.516 -0.989 10.830 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.044 -1.825 10.377 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.716 -0.559 12.427 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.740 0.758 11.769 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.804 -0.804 10.919 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.265 0.691 10.071 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.820 1.903 12.436 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.426 1.880 10.763 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.404 1.177 12.073 1.00 0.00 H new ATOM 172 N PHE A 11 -4.231 -1.683 7.678 1.00 0.00 N ATOM 173 CA PHE A 11 -3.063 -2.084 6.903 1.00 0.00 C ATOM 174 C PHE A 11 -2.953 -1.254 5.632 1.00 0.00 C ATOM 175 O PHE A 11 -1.895 -0.707 5.331 1.00 0.00 O ATOM 176 CB PHE A 11 -3.156 -3.575 6.558 1.00 0.00 C ATOM 177 CG PHE A 11 -1.963 -4.131 5.823 1.00 0.00 C ATOM 178 CD1 PHE A 11 -0.720 -3.515 5.891 1.00 0.00 C ATOM 179 CD2 PHE A 11 -2.089 -5.286 5.068 1.00 0.00 C ATOM 180 CE1 PHE A 11 0.367 -4.043 5.220 1.00 0.00 C ATOM 181 CE2 PHE A 11 -1.004 -5.817 4.397 1.00 0.00 C ATOM 182 CZ PHE A 11 0.225 -5.195 4.473 1.00 0.00 C ATOM 0 H PHE A 11 -4.976 -2.379 7.704 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.169 -1.912 7.502 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.291 -4.139 7.481 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.047 -3.738 5.951 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.602 -2.614 6.474 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.048 -5.778 5.003 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.328 -3.554 5.280 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.118 -6.719 3.813 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.074 -5.608 3.949 1.00 0.00 H new ATOM 192 N VAL A 12 -4.053 -1.159 4.895 1.00 0.00 N ATOM 193 CA VAL A 12 -4.075 -0.388 3.660 1.00 0.00 C ATOM 194 C VAL A 12 -3.993 1.108 3.948 1.00 0.00 C ATOM 195 O VAL A 12 -3.551 1.888 3.104 1.00 0.00 O ATOM 196 CB VAL A 12 -5.345 -0.673 2.837 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.274 0.020 1.485 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.547 -2.172 2.666 1.00 0.00 C ATOM 0 H VAL A 12 -4.939 -1.605 5.131 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.204 -0.695 3.081 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.202 -0.274 3.379 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.180 -0.194 0.919 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.183 1.096 1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.407 -0.345 0.934 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.449 -2.353 2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.688 -2.598 2.148 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.649 -2.639 3.645 1.00 0.00 H new ATOM 208 N ASP A 13 -4.418 1.503 5.145 1.00 0.00 N ATOM 209 CA ASP A 13 -4.386 2.907 5.536 1.00 0.00 C ATOM 210 C ASP A 13 -3.137 3.230 6.353 1.00 0.00 C ATOM 211 O ASP A 13 -2.948 4.367 6.784 1.00 0.00 O ATOM 212 CB ASP A 13 -5.642 3.269 6.332 1.00 0.00 C ATOM 213 CG ASP A 13 -5.935 4.756 6.303 1.00 0.00 C ATOM 214 OD1 ASP A 13 -5.010 5.539 6.000 1.00 0.00 O ATOM 215 OD2 ASP A 13 -7.091 5.138 6.584 1.00 0.00 O ATOM 0 H ASP A 13 -4.787 0.873 5.857 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.357 3.504 4.624 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.495 2.725 5.927 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.520 2.945 7.366 1.00 0.00 H new ATOM 220 N LYS A 14 -2.272 2.238 6.536 1.00 0.00 N ATOM 221 CA LYS A 14 -1.031 2.437 7.264 1.00 0.00 C ATOM 222 C LYS A 14 0.120 2.279 6.301 1.00 0.00 C ATOM 223 O LYS A 14 1.171 2.904 6.451 1.00 0.00 O ATOM 224 CB LYS A 14 -0.906 1.446 8.423 1.00 0.00 C ATOM 225 CG LYS A 14 0.369 1.618 9.233 1.00 0.00 C ATOM 226 CD LYS A 14 0.132 1.339 10.709 1.00 0.00 C ATOM 227 CE LYS A 14 -0.694 2.438 11.357 1.00 0.00 C ATOM 228 NZ LYS A 14 -0.873 2.210 12.818 1.00 0.00 N ATOM 0 H LYS A 14 -2.411 1.289 6.189 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.020 3.439 7.694 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.765 1.562 9.084 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.942 0.431 8.028 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.137 0.944 8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.746 2.633 9.109 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.379 0.383 10.822 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.090 1.251 11.222 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.208 3.400 11.197 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.670 2.490 10.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.700 2.744 13.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.020 1.196 12.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.024 2.531 13.326 1.00 0.00 H new ATOM 242 N ILE A 15 -0.106 1.464 5.281 1.00 0.00 N ATOM 243 CA ILE A 15 0.883 1.251 4.261 1.00 0.00 C ATOM 244 C ILE A 15 0.903 2.451 3.318 1.00 0.00 C ATOM 245 O ILE A 15 1.862 2.677 2.581 1.00 0.00 O ATOM 246 CB ILE A 15 0.601 -0.032 3.471 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.723 0.087 2.724 1.00 0.00 C ATOM 248 CG2 ILE A 15 0.587 -1.231 4.404 1.00 0.00 C ATOM 249 CD1 ILE A 15 -1.050 -1.140 1.918 1.00 0.00 C ATOM 0 H ILE A 15 -0.972 0.942 5.147 1.00 0.00 H new ATOM 0 HA ILE A 15 1.856 1.141 4.740 1.00 0.00 H new ATOM 0 HB ILE A 15 1.395 -0.176 2.739 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.524 0.270 3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.685 0.952 2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.386 -2.136 3.831 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.556 -1.321 4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.190 -1.098 5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.003 -0.997 1.409 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.266 -1.310 1.180 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.118 -2.003 2.580 1.00 0.00 H new ATOM 261 N ARG A 16 -0.151 3.251 3.366 1.00 0.00 N ATOM 262 CA ARG A 16 -0.205 4.440 2.546 1.00 0.00 C ATOM 263 C ARG A 16 0.474 5.584 3.287 1.00 0.00 C ATOM 264 O ARG A 16 0.496 6.719 2.811 1.00 0.00 O ATOM 265 CB ARG A 16 -1.652 4.799 2.200 1.00 0.00 C ATOM 266 CG ARG A 16 -2.466 5.275 3.394 1.00 0.00 C ATOM 267 CD ARG A 16 -3.816 5.828 2.964 1.00 0.00 C ATOM 268 NE ARG A 16 -3.680 7.039 2.159 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.402 8.239 2.664 1.00 0.00 C ATOM 270 NH1 ARG A 16 -3.230 8.392 3.971 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.295 9.288 1.860 1.00 0.00 N ATOM 0 H ARG A 16 -0.968 3.098 3.957 1.00 0.00 H new ATOM 0 HA ARG A 16 0.319 4.255 1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.651 5.578 1.438 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.139 3.927 1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.615 4.447 4.087 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.911 6.044 3.931 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.352 5.071 2.392 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.417 6.045 3.847 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.805 6.961 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.311 7.588 4.594 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.017 9.314 4.353 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.426 9.175 0.855 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.082 10.207 2.247 1.00 0.00 H new ATOM 285 N GLU A 17 1.024 5.272 4.466 1.00 0.00 N ATOM 286 CA GLU A 17 1.701 6.264 5.281 1.00 0.00 C ATOM 287 C GLU A 17 3.206 6.008 5.333 1.00 0.00 C ATOM 288 O GLU A 17 3.992 6.928 5.560 1.00 0.00 O ATOM 289 CB GLU A 17 1.126 6.261 6.694 1.00 0.00 C ATOM 290 CG GLU A 17 -0.376 6.026 6.741 1.00 0.00 C ATOM 291 CD GLU A 17 -1.170 7.229 6.271 1.00 0.00 C ATOM 292 OE1 GLU A 17 -0.925 7.695 5.138 1.00 0.00 O ATOM 293 OE2 GLU A 17 -2.036 7.705 7.034 1.00 0.00 O ATOM 0 H GLU A 17 1.009 4.336 4.870 1.00 0.00 H new ATOM 0 HA GLU A 17 1.539 7.240 4.825 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.625 5.488 7.278 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.351 7.215 7.171 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.625 5.166 6.120 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.669 5.778 7.761 1.00 0.00 H new ATOM 300 N TYR A 18 3.598 4.767 5.105 1.00 0.00 N ATOM 301 CA TYR A 18 5.008 4.401 5.103 1.00 0.00 C ATOM 302 C TYR A 18 5.533 4.349 3.667 1.00 0.00 C ATOM 303 O TYR A 18 6.720 4.562 3.424 1.00 0.00 O ATOM 304 CB TYR A 18 5.208 3.041 5.790 1.00 0.00 C ATOM 305 CG TYR A 18 4.991 1.894 4.844 1.00 0.00 C ATOM 306 CD1 TYR A 18 3.840 1.851 4.101 1.00 0.00 C ATOM 307 CD2 TYR A 18 5.930 0.890 4.662 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.600 0.860 3.206 1.00 0.00 C ATOM 309 CE2 TYR A 18 5.705 -0.127 3.753 1.00 0.00 C ATOM 310 CZ TYR A 18 4.534 -0.138 3.021 1.00 0.00 C ATOM 311 OH TYR A 18 4.301 -1.146 2.115 1.00 0.00 O ATOM 0 H TYR A 18 2.961 3.993 4.918 1.00 0.00 H new ATOM 0 HA TYR A 18 5.567 5.155 5.657 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.217 2.987 6.200 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.518 2.954 6.629 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.102 2.629 4.232 1.00 0.00 H new ATOM 0 HD2 TYR A 18 6.845 0.903 5.235 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.680 0.853 2.640 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.439 -0.907 3.616 1.00 0.00 H new ATOM 0 HH TYR A 18 4.649 -0.884 1.237 1.00 0.00 H new ATOM 321 N ARG A 19 4.634 4.080 2.715 1.00 0.00 N ATOM 322 CA ARG A 19 5.013 4.023 1.310 1.00 0.00 C ATOM 323 C ARG A 19 5.011 5.429 0.743 1.00 0.00 C ATOM 324 O ARG A 19 5.795 5.764 -0.146 1.00 0.00 O ATOM 325 CB ARG A 19 4.046 3.134 0.526 1.00 0.00 C ATOM 326 CG ARG A 19 4.512 2.830 -0.890 1.00 0.00 C ATOM 327 CD ARG A 19 4.851 1.359 -1.064 1.00 0.00 C ATOM 328 NE ARG A 19 6.274 1.095 -0.853 1.00 0.00 N ATOM 329 CZ ARG A 19 7.240 1.571 -1.633 1.00 0.00 C ATOM 330 NH1 ARG A 19 6.943 2.336 -2.677 1.00 0.00 N ATOM 331 NH2 ARG A 19 8.507 1.283 -1.369 1.00 0.00 N ATOM 0 H ARG A 19 3.646 3.900 2.895 1.00 0.00 H new ATOM 0 HA ARG A 19 6.011 3.593 1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.910 2.196 1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.072 3.621 0.483 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.732 3.110 -1.598 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.388 3.436 -1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.265 0.766 -0.362 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.568 1.038 -2.066 1.00 0.00 H new ATOM 0 HE ARG A 19 6.541 0.511 -0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.970 2.561 -2.884 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.688 2.698 -3.272 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.740 0.696 -0.568 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.248 1.648 -1.967 1.00 0.00 H new ATOM 345 N THR A 20 4.132 6.253 1.297 1.00 0.00 N ATOM 346 CA THR A 20 4.015 7.644 0.897 1.00 0.00 C ATOM 347 C THR A 20 5.348 8.359 1.089 1.00 0.00 C ATOM 348 O THR A 20 5.735 9.205 0.282 1.00 0.00 O ATOM 349 CB THR A 20 2.941 8.312 1.747 1.00 0.00 C ATOM 350 OG1 THR A 20 3.111 9.718 1.782 1.00 0.00 O ATOM 351 CG2 THR A 20 2.952 7.805 3.161 1.00 0.00 C ATOM 0 H THR A 20 3.483 5.975 2.033 1.00 0.00 H new ATOM 0 HA THR A 20 3.740 7.700 -0.156 1.00 0.00 H new ATOM 0 HB THR A 20 1.988 8.064 1.280 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.407 10.119 2.333 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.172 8.306 3.733 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.770 6.730 3.164 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.922 8.010 3.613 1.00 0.00 H new ATOM 359 N LYS A 21 6.048 8.011 2.171 1.00 0.00 N ATOM 360 CA LYS A 21 7.338 8.620 2.472 1.00 0.00 C ATOM 361 C LYS A 21 8.386 8.212 1.442 1.00 0.00 C ATOM 362 O LYS A 21 9.309 8.972 1.146 1.00 0.00 O ATOM 363 CB LYS A 21 7.801 8.216 3.874 1.00 0.00 C ATOM 364 CG LYS A 21 7.247 9.104 4.976 1.00 0.00 C ATOM 365 CD LYS A 21 7.606 8.571 6.353 1.00 0.00 C ATOM 366 CE LYS A 21 6.595 9.007 7.401 1.00 0.00 C ATOM 367 NZ LYS A 21 7.013 8.616 8.775 1.00 0.00 N ATOM 0 H LYS A 21 5.742 7.313 2.849 1.00 0.00 H new ATOM 0 HA LYS A 21 7.218 9.703 2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.501 7.185 4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.890 8.243 3.910 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.639 10.115 4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.163 9.170 4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.653 7.482 6.322 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.598 8.925 6.634 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.468 10.089 7.355 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.625 8.562 7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.296 8.932 9.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.109 7.582 8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.926 9.061 9.000 1.00 0.00 H new ATOM 381 N ARG A 22 8.238 7.009 0.898 1.00 0.00 N ATOM 382 CA ARG A 22 9.171 6.499 -0.100 1.00 0.00 C ATOM 383 C ARG A 22 8.975 7.202 -1.440 1.00 0.00 C ATOM 384 O ARG A 22 9.912 7.324 -2.230 1.00 0.00 O ATOM 385 CB ARG A 22 8.993 4.991 -0.271 1.00 0.00 C ATOM 386 CG ARG A 22 9.066 4.217 1.036 1.00 0.00 C ATOM 387 CD ARG A 22 9.547 2.792 0.816 1.00 0.00 C ATOM 388 NE ARG A 22 10.473 2.360 1.861 1.00 0.00 N ATOM 389 CZ ARG A 22 11.745 2.749 1.932 1.00 0.00 C ATOM 390 NH1 ARG A 22 12.244 3.576 1.023 1.00 0.00 N ATOM 391 NH2 ARG A 22 12.518 2.309 2.915 1.00 0.00 N ATOM 0 H ARG A 22 7.480 6.368 1.132 1.00 0.00 H new ATOM 0 HA ARG A 22 10.183 6.701 0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.030 4.799 -0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.761 4.617 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.740 4.727 1.724 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.083 4.201 1.506 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.689 2.120 0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.037 2.720 -0.155 1.00 0.00 H new ATOM 0 HE ARG A 22 10.125 1.723 2.578 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.653 3.917 0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.219 3.871 1.082 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.139 1.673 3.616 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.492 2.606 2.970 1.00 0.00 H new ATOM 405 N GLN A 23 7.754 7.663 -1.691 1.00 0.00 N ATOM 406 CA GLN A 23 7.438 8.353 -2.937 1.00 0.00 C ATOM 407 C GLN A 23 8.302 9.599 -3.103 1.00 0.00 C ATOM 408 O GLN A 23 8.909 9.811 -4.153 1.00 0.00 O ATOM 409 CB GLN A 23 5.957 8.737 -2.974 1.00 0.00 C ATOM 410 CG GLN A 23 5.020 7.605 -2.582 1.00 0.00 C ATOM 411 CD GLN A 23 5.289 6.328 -3.356 1.00 0.00 C ATOM 412 OE1 GLN A 23 4.927 6.210 -4.526 1.00 0.00 O ATOM 413 NE2 GLN A 23 5.928 5.364 -2.704 1.00 0.00 N ATOM 0 H GLN A 23 6.967 7.571 -1.048 1.00 0.00 H new ATOM 0 HA GLN A 23 7.649 7.673 -3.762 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.793 9.581 -2.304 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.704 9.075 -3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.123 7.407 -1.515 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.989 7.917 -2.751 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.210 5.505 -1.734 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.137 4.483 -3.173 1.00 0.00 H new ATOM 422 N THR A 24 8.352 10.421 -2.060 1.00 0.00 N ATOM 423 CA THR A 24 9.141 11.647 -2.090 1.00 0.00 C ATOM 424 C THR A 24 10.624 11.337 -2.263 1.00 0.00 C ATOM 425 O THR A 24 11.349 12.074 -2.930 1.00 0.00 O ATOM 426 CB THR A 24 8.923 12.450 -0.806 1.00 0.00 C ATOM 427 OG1 THR A 24 9.814 13.549 -0.745 1.00 0.00 O ATOM 428 CG2 THR A 24 9.117 11.631 0.452 1.00 0.00 C ATOM 0 H THR A 24 7.856 10.260 -1.184 1.00 0.00 H new ATOM 0 HA THR A 24 8.811 12.240 -2.943 1.00 0.00 H new ATOM 0 HB THR A 24 7.886 12.784 -0.846 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.658 14.051 0.082 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.948 12.260 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.409 10.802 0.459 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.134 11.240 0.478 1.00 0.00 H new ATOM 436 N SER A 25 11.069 10.240 -1.658 1.00 0.00 N ATOM 437 CA SER A 25 12.467 9.832 -1.746 1.00 0.00 C ATOM 438 C SER A 25 12.869 9.581 -3.195 1.00 0.00 C ATOM 439 O SER A 25 13.688 10.309 -3.757 1.00 0.00 O ATOM 440 CB SER A 25 12.705 8.572 -0.913 1.00 0.00 C ATOM 441 OG SER A 25 11.821 8.516 0.193 1.00 0.00 O ATOM 0 H SER A 25 10.482 9.618 -1.102 1.00 0.00 H new ATOM 0 HA SER A 25 13.082 10.641 -1.352 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.568 7.689 -1.537 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.736 8.556 -0.559 1.00 0.00 H new ATOM 0 HG SER A 25 12.094 7.791 0.794 1.00 0.00 H new ATOM 447 N GLY A 26 12.290 8.547 -3.794 1.00 0.00 N ATOM 448 CA GLY A 26 12.600 8.217 -5.173 1.00 0.00 C ATOM 449 C GLY A 26 11.386 7.735 -5.942 1.00 0.00 C ATOM 450 O GLY A 26 11.156 8.150 -7.078 1.00 0.00 O ATOM 0 H GLY A 26 11.610 7.930 -3.349 1.00 0.00 H new ATOM 0 HA2 GLY A 26 13.015 9.095 -5.669 1.00 0.00 H new ATOM 0 HA3 GLY A 26 13.369 7.445 -5.194 1.00 0.00 H new ATOM 454 N GLY A 27 10.606 6.857 -5.320 1.00 0.00 N ATOM 455 CA GLY A 27 9.418 6.331 -5.967 1.00 0.00 C ATOM 456 C GLY A 27 9.547 4.858 -6.312 1.00 0.00 C ATOM 457 O GLY A 27 10.643 4.384 -6.609 1.00 0.00 O ATOM 0 H GLY A 27 10.775 6.500 -4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.558 6.473 -5.312 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.223 6.898 -6.877 1.00 0.00 H new ATOM 461 N PRO A 28 8.435 4.103 -6.280 1.00 0.00 N ATOM 462 CA PRO A 28 8.445 2.673 -6.595 1.00 0.00 C ATOM 463 C PRO A 28 8.535 2.411 -8.094 1.00 0.00 C ATOM 464 O PRO A 28 9.275 1.532 -8.538 1.00 0.00 O ATOM 465 CB PRO A 28 7.103 2.190 -6.047 1.00 0.00 C ATOM 466 CG PRO A 28 6.208 3.376 -6.152 1.00 0.00 C ATOM 467 CD PRO A 28 7.084 4.584 -5.936 1.00 0.00 C ATOM 0 HA PRO A 28 9.308 2.163 -6.167 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.718 1.350 -6.625 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.194 1.852 -5.015 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.726 3.414 -7.129 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.414 3.332 -5.406 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.782 5.416 -6.571 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.035 4.935 -4.905 1.00 0.00 H new ATOM 475 N VAL A 29 7.776 3.178 -8.868 1.00 0.00 N ATOM 476 CA VAL A 29 7.768 3.032 -10.318 1.00 0.00 C ATOM 477 C VAL A 29 8.532 4.166 -11.001 1.00 0.00 C ATOM 478 O VAL A 29 8.836 4.090 -12.191 1.00 0.00 O ATOM 479 CB VAL A 29 6.330 2.997 -10.868 1.00 0.00 C ATOM 480 CG1 VAL A 29 5.670 1.663 -10.557 1.00 0.00 C ATOM 481 CG2 VAL A 29 5.513 4.150 -10.303 1.00 0.00 C ATOM 0 H VAL A 29 7.158 3.908 -8.515 1.00 0.00 H new ATOM 0 HA VAL A 29 8.263 2.086 -10.538 1.00 0.00 H new ATOM 0 HB VAL A 29 6.373 3.110 -11.951 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.655 1.658 -10.954 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.243 0.858 -11.016 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.638 1.516 -9.477 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.500 4.108 -10.703 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.477 4.073 -9.216 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.976 5.096 -10.584 1.00 0.00 H new ATOM 491 N ASP A 30 8.837 5.218 -10.243 1.00 0.00 N ATOM 492 CA ASP A 30 9.561 6.362 -10.785 1.00 0.00 C ATOM 493 C ASP A 30 8.742 7.057 -11.867 1.00 0.00 C ATOM 494 O ASP A 30 9.293 7.608 -12.821 1.00 0.00 O ATOM 495 CB ASP A 30 10.911 5.919 -11.354 1.00 0.00 C ATOM 496 CG ASP A 30 11.709 5.089 -10.368 1.00 0.00 C ATOM 497 OD1 ASP A 30 11.255 3.978 -10.022 1.00 0.00 O ATOM 498 OD2 ASP A 30 12.790 5.550 -9.942 1.00 0.00 O ATOM 0 H ASP A 30 8.594 5.300 -9.256 1.00 0.00 H new ATOM 0 HA ASP A 30 9.734 7.069 -9.973 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.747 5.340 -12.263 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.490 6.799 -11.636 1.00 0.00 H new ATOM 503 N ALA A 31 7.423 7.024 -11.712 1.00 0.00 N ATOM 504 CA ALA A 31 6.523 7.648 -12.674 1.00 0.00 C ATOM 505 C ALA A 31 6.522 9.167 -12.530 1.00 0.00 C ATOM 506 O ALA A 31 6.186 9.889 -13.469 1.00 0.00 O ATOM 507 CB ALA A 31 5.114 7.100 -12.506 1.00 0.00 C ATOM 0 H ALA A 31 6.953 6.571 -10.928 1.00 0.00 H new ATOM 0 HA ALA A 31 6.881 7.408 -13.675 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.451 7.573 -13.230 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.121 6.023 -12.670 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.760 7.311 -11.497 1.00 0.00 H new ATOM 513 N GLY A 32 6.895 9.646 -11.347 1.00 0.00 N ATOM 514 CA GLY A 32 6.925 11.077 -11.102 1.00 0.00 C ATOM 515 C GLY A 32 5.842 11.515 -10.134 1.00 0.00 C ATOM 516 O GLY A 32 4.977 10.720 -9.771 1.00 0.00 O ATOM 0 H GLY A 32 7.177 9.069 -10.554 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.901 11.355 -10.703 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.803 11.608 -12.046 1.00 0.00 H new ATOM 520 N PRO A 33 5.863 12.782 -9.692 1.00 0.00 N ATOM 521 CA PRO A 33 4.864 13.303 -8.753 1.00 0.00 C ATOM 522 C PRO A 33 3.490 13.458 -9.393 1.00 0.00 C ATOM 523 O PRO A 33 2.954 14.563 -9.484 1.00 0.00 O ATOM 524 CB PRO A 33 5.430 14.668 -8.354 1.00 0.00 C ATOM 525 CG PRO A 33 6.283 15.076 -9.505 1.00 0.00 C ATOM 526 CD PRO A 33 6.857 13.804 -10.068 1.00 0.00 C ATOM 0 HA PRO A 33 4.707 12.630 -7.910 1.00 0.00 H new ATOM 0 HB2 PRO A 33 4.633 15.390 -8.176 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.011 14.602 -7.434 1.00 0.00 H new ATOM 0 HG2 PRO A 33 5.697 15.606 -10.256 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.075 15.752 -9.183 1.00 0.00 H new ATOM 0 HD2 PRO A 33 6.982 13.864 -11.149 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.838 13.585 -9.646 1.00 0.00 H new ATOM 534 N GLU A 34 2.918 12.339 -9.820 1.00 0.00 N ATOM 535 CA GLU A 34 1.600 12.339 -10.436 1.00 0.00 C ATOM 536 C GLU A 34 1.182 10.925 -10.812 1.00 0.00 C ATOM 537 O GLU A 34 1.227 10.532 -11.977 1.00 0.00 O ATOM 538 CB GLU A 34 1.571 13.250 -11.665 1.00 0.00 C ATOM 539 CG GLU A 34 0.254 13.986 -11.845 1.00 0.00 C ATOM 540 CD GLU A 34 0.133 14.639 -13.209 1.00 0.00 C ATOM 541 OE1 GLU A 34 1.163 15.113 -13.733 1.00 0.00 O ATOM 542 OE2 GLU A 34 -0.991 14.675 -13.752 1.00 0.00 O ATOM 0 H GLU A 34 3.349 11.417 -9.750 1.00 0.00 H new ATOM 0 HA GLU A 34 0.888 12.727 -9.707 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.377 13.979 -11.586 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.768 12.652 -12.555 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -0.571 13.287 -11.706 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.159 14.748 -11.072 1.00 0.00 H new ATOM 549 N TYR A 35 0.802 10.166 -9.796 1.00 0.00 N ATOM 550 CA TYR A 35 0.395 8.777 -9.965 1.00 0.00 C ATOM 551 C TYR A 35 0.022 8.180 -8.610 1.00 0.00 C ATOM 552 O TYR A 35 0.222 6.990 -8.373 1.00 0.00 O ATOM 553 CB TYR A 35 1.554 7.978 -10.550 1.00 0.00 C ATOM 554 CG TYR A 35 2.645 7.808 -9.534 1.00 0.00 C ATOM 555 CD1 TYR A 35 3.172 8.917 -8.903 1.00 0.00 C ATOM 556 CD2 TYR A 35 3.106 6.557 -9.167 1.00 0.00 C ATOM 557 CE1 TYR A 35 4.132 8.799 -7.938 1.00 0.00 C ATOM 558 CE2 TYR A 35 4.077 6.421 -8.200 1.00 0.00 C ATOM 559 CZ TYR A 35 4.589 7.546 -7.581 1.00 0.00 C ATOM 560 OH TYR A 35 5.556 7.418 -6.610 1.00 0.00 O ATOM 0 H TYR A 35 0.767 10.494 -8.831 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.464 8.736 -10.634 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.200 7.001 -10.878 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.946 8.487 -11.430 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.818 9.899 -9.178 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.700 5.677 -9.644 1.00 0.00 H new ATOM 0 HE1 TYR A 35 4.531 9.680 -7.458 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.437 5.440 -7.927 1.00 0.00 H new ATOM 0 HH TYR A 35 5.131 7.229 -5.748 1.00 0.00 H new ATOM 570 N GLN A 36 -0.503 9.013 -7.716 1.00 0.00 N ATOM 571 CA GLN A 36 -0.886 8.565 -6.377 1.00 0.00 C ATOM 572 C GLN A 36 -1.773 7.320 -6.427 1.00 0.00 C ATOM 573 O GLN A 36 -2.011 6.678 -5.404 1.00 0.00 O ATOM 574 CB GLN A 36 -1.609 9.687 -5.630 1.00 0.00 C ATOM 575 CG GLN A 36 -0.710 10.862 -5.280 1.00 0.00 C ATOM 576 CD GLN A 36 -1.006 11.430 -3.905 1.00 0.00 C ATOM 577 OE1 GLN A 36 -2.150 11.754 -3.587 1.00 0.00 O ATOM 578 NE2 GLN A 36 0.029 11.558 -3.082 1.00 0.00 N ATOM 0 H GLN A 36 -0.674 10.003 -7.893 1.00 0.00 H new ATOM 0 HA GLN A 36 0.029 8.304 -5.845 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.438 10.044 -6.241 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.039 9.284 -4.713 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.332 10.543 -5.322 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.834 11.645 -6.028 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.961 11.277 -3.387 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.108 11.938 -2.145 1.00 0.00 H new ATOM 587 N GLN A 37 -2.251 6.980 -7.618 1.00 0.00 N ATOM 588 CA GLN A 37 -3.100 5.810 -7.794 1.00 0.00 C ATOM 589 C GLN A 37 -2.274 4.593 -8.197 1.00 0.00 C ATOM 590 O GLN A 37 -2.726 3.455 -8.070 1.00 0.00 O ATOM 591 CB GLN A 37 -4.174 6.086 -8.848 1.00 0.00 C ATOM 592 CG GLN A 37 -5.321 6.943 -8.339 1.00 0.00 C ATOM 593 CD GLN A 37 -6.535 6.122 -7.953 1.00 0.00 C ATOM 594 OE1 GLN A 37 -6.413 5.058 -7.346 1.00 0.00 O ATOM 595 NE2 GLN A 37 -7.719 6.613 -8.305 1.00 0.00 N ATOM 0 H GLN A 37 -2.065 7.499 -8.476 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.584 5.597 -6.841 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.713 6.581 -9.703 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -4.572 5.137 -9.206 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.985 7.517 -7.475 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.603 7.661 -9.109 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.775 7.499 -8.807 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.572 6.104 -8.073 1.00 0.00 H new ATOM 604 N ASP A 38 -1.057 4.836 -8.679 1.00 0.00 N ATOM 605 CA ASP A 38 -0.171 3.758 -9.092 1.00 0.00 C ATOM 606 C ASP A 38 0.673 3.273 -7.916 1.00 0.00 C ATOM 607 O ASP A 38 1.197 2.158 -7.936 1.00 0.00 O ATOM 608 CB ASP A 38 0.730 4.228 -10.235 1.00 0.00 C ATOM 609 CG ASP A 38 0.404 3.541 -11.548 1.00 0.00 C ATOM 610 OD1 ASP A 38 -0.505 4.020 -12.259 1.00 0.00 O ATOM 611 OD2 ASP A 38 1.058 2.526 -11.865 1.00 0.00 O ATOM 0 H ASP A 38 -0.665 5.771 -8.792 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.780 2.924 -9.442 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.626 5.306 -10.356 1.00 0.00 H new ATOM 0 HB3 ASP A 38 1.771 4.036 -9.976 1.00 0.00 H new ATOM 616 N LEU A 39 0.797 4.111 -6.889 1.00 0.00 N ATOM 617 CA LEU A 39 1.572 3.754 -5.707 1.00 0.00 C ATOM 618 C LEU A 39 0.733 2.911 -4.751 1.00 0.00 C ATOM 619 O LEU A 39 1.261 2.063 -4.031 1.00 0.00 O ATOM 620 CB LEU A 39 2.078 5.016 -4.998 1.00 0.00 C ATOM 621 CG LEU A 39 1.028 5.777 -4.183 1.00 0.00 C ATOM 622 CD1 LEU A 39 0.881 5.168 -2.796 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.398 7.250 -4.085 1.00 0.00 C ATOM 0 H LEU A 39 0.372 5.038 -6.853 1.00 0.00 H new ATOM 0 HA LEU A 39 2.432 3.164 -6.025 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.896 4.736 -4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.492 5.692 -5.747 1.00 0.00 H new ATOM 0 HG LEU A 39 0.069 5.695 -4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.131 5.723 -2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.571 4.127 -2.887 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.836 5.217 -2.274 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.642 7.777 -3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.367 7.350 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.450 7.679 -5.085 1.00 0.00 H new ATOM 635 N ASP A 40 -0.575 3.150 -4.752 1.00 0.00 N ATOM 636 CA ASP A 40 -1.486 2.410 -3.888 1.00 0.00 C ATOM 637 C ASP A 40 -1.683 0.987 -4.401 1.00 0.00 C ATOM 638 O ASP A 40 -1.820 0.048 -3.616 1.00 0.00 O ATOM 639 CB ASP A 40 -2.836 3.126 -3.803 1.00 0.00 C ATOM 640 CG ASP A 40 -3.601 2.770 -2.544 1.00 0.00 C ATOM 641 OD1 ASP A 40 -2.964 2.650 -1.476 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.837 2.612 -2.625 1.00 0.00 O ATOM 0 H ASP A 40 -1.026 3.850 -5.341 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.046 2.361 -2.892 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.675 4.204 -3.835 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.437 2.868 -4.675 1.00 0.00 H new ATOM 647 N ARG A 41 -1.693 0.835 -5.721 1.00 0.00 N ATOM 648 CA ARG A 41 -1.870 -0.475 -6.336 1.00 0.00 C ATOM 649 C ARG A 41 -0.674 -1.375 -6.047 1.00 0.00 C ATOM 650 O ARG A 41 -0.816 -2.589 -5.907 1.00 0.00 O ATOM 651 CB ARG A 41 -2.068 -0.333 -7.847 1.00 0.00 C ATOM 652 CG ARG A 41 -0.845 0.199 -8.576 1.00 0.00 C ATOM 653 CD ARG A 41 -0.936 -0.050 -10.072 1.00 0.00 C ATOM 654 NE ARG A 41 0.353 0.128 -10.737 1.00 0.00 N ATOM 655 CZ ARG A 41 1.348 -0.753 -10.673 1.00 0.00 C ATOM 656 NH1 ARG A 41 1.208 -1.875 -9.976 1.00 0.00 N ATOM 657 NH2 ARG A 41 2.487 -0.513 -11.306 1.00 0.00 N ATOM 0 H ARG A 41 -1.581 1.602 -6.384 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.760 -0.934 -5.905 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.334 -1.305 -8.263 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.910 0.334 -8.033 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.746 1.268 -8.390 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.052 -0.278 -8.181 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.298 -1.063 -10.249 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.666 0.631 -10.509 1.00 0.00 H new ATOM 0 HE ARG A 41 0.499 0.978 -11.282 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.334 -2.065 -9.486 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.975 -2.546 -9.931 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.601 0.347 -11.842 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.250 -1.188 -11.257 1.00 0.00 H new ATOM 671 N GLU A 42 0.507 -0.770 -5.951 1.00 0.00 N ATOM 672 CA GLU A 42 1.725 -1.519 -5.672 1.00 0.00 C ATOM 673 C GLU A 42 1.673 -2.127 -4.276 1.00 0.00 C ATOM 674 O GLU A 42 2.215 -3.204 -4.036 1.00 0.00 O ATOM 675 CB GLU A 42 2.951 -0.613 -5.803 1.00 0.00 C ATOM 676 CG GLU A 42 4.175 -1.323 -6.357 1.00 0.00 C ATOM 677 CD GLU A 42 4.404 -1.030 -7.827 1.00 0.00 C ATOM 678 OE1 GLU A 42 3.442 -0.614 -8.506 1.00 0.00 O ATOM 679 OE2 GLU A 42 5.545 -1.217 -8.300 1.00 0.00 O ATOM 0 H GLU A 42 0.645 0.235 -6.062 1.00 0.00 H new ATOM 0 HA GLU A 42 1.804 -2.326 -6.401 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.704 0.227 -6.452 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.193 -0.199 -4.824 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.054 -1.020 -5.789 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.061 -2.398 -6.218 1.00 0.00 H new ATOM 686 N LEU A 43 1.009 -1.430 -3.359 1.00 0.00 N ATOM 687 CA LEU A 43 0.878 -1.905 -1.989 1.00 0.00 C ATOM 688 C LEU A 43 0.119 -3.224 -1.952 1.00 0.00 C ATOM 689 O LEU A 43 0.566 -4.192 -1.339 1.00 0.00 O ATOM 690 CB LEU A 43 0.160 -0.864 -1.129 1.00 0.00 C ATOM 691 CG LEU A 43 1.073 0.016 -0.272 1.00 0.00 C ATOM 692 CD1 LEU A 43 2.086 -0.830 0.486 1.00 0.00 C ATOM 693 CD2 LEU A 43 1.780 1.047 -1.138 1.00 0.00 C ATOM 0 H LEU A 43 0.554 -0.535 -3.541 1.00 0.00 H new ATOM 0 HA LEU A 43 1.878 -2.065 -1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.429 -0.220 -1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.541 -1.380 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 43 0.456 0.540 0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.723 -0.182 1.088 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.561 -1.529 1.137 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.700 -1.385 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.426 1.665 -0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.382 0.538 -1.891 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.040 1.678 -1.631 1.00 0.00 H new ATOM 705 N PHE A 44 -1.031 -3.263 -2.618 1.00 0.00 N ATOM 706 CA PHE A 44 -1.845 -4.473 -2.663 1.00 0.00 C ATOM 707 C PHE A 44 -0.994 -5.673 -3.079 1.00 0.00 C ATOM 708 O PHE A 44 -1.288 -6.812 -2.716 1.00 0.00 O ATOM 709 CB PHE A 44 -3.037 -4.276 -3.617 1.00 0.00 C ATOM 710 CG PHE A 44 -3.121 -5.278 -4.738 1.00 0.00 C ATOM 711 CD1 PHE A 44 -3.457 -6.598 -4.483 1.00 0.00 C ATOM 712 CD2 PHE A 44 -2.864 -4.896 -6.045 1.00 0.00 C ATOM 713 CE1 PHE A 44 -3.536 -7.518 -5.512 1.00 0.00 C ATOM 714 CE2 PHE A 44 -2.941 -5.812 -7.076 1.00 0.00 C ATOM 715 CZ PHE A 44 -3.277 -7.125 -6.810 1.00 0.00 C ATOM 0 H PHE A 44 -1.420 -2.473 -3.133 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.239 -4.673 -1.666 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.959 -4.322 -3.038 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.979 -3.276 -4.046 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.659 -6.911 -3.469 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.601 -3.871 -6.260 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.800 -8.544 -5.301 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.738 -5.501 -8.090 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.337 -7.842 -7.615 1.00 0.00 H new ATOM 725 N LYS A 45 0.068 -5.405 -3.835 1.00 0.00 N ATOM 726 CA LYS A 45 0.963 -6.459 -4.287 1.00 0.00 C ATOM 727 C LYS A 45 1.624 -7.153 -3.099 1.00 0.00 C ATOM 728 O LYS A 45 2.019 -8.316 -3.191 1.00 0.00 O ATOM 729 CB LYS A 45 2.031 -5.885 -5.222 1.00 0.00 C ATOM 730 CG LYS A 45 2.188 -6.667 -6.517 1.00 0.00 C ATOM 731 CD LYS A 45 1.536 -5.948 -7.686 1.00 0.00 C ATOM 732 CE LYS A 45 2.530 -5.060 -8.419 1.00 0.00 C ATOM 733 NZ LYS A 45 3.129 -5.749 -9.595 1.00 0.00 N ATOM 0 H LYS A 45 0.327 -4.468 -4.145 1.00 0.00 H new ATOM 0 HA LYS A 45 0.374 -7.196 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.777 -4.852 -5.459 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.988 -5.866 -4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.247 -6.817 -6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.743 -7.655 -6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.121 -6.680 -8.379 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.704 -5.343 -7.324 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.029 -4.150 -8.748 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.322 -4.758 -7.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.800 -5.110 -10.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.629 -6.604 -9.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.377 -6.014 -10.262 1.00 0.00 H new ATOM 747 N LEU A 46 1.737 -6.437 -1.982 1.00 0.00 N ATOM 748 CA LEU A 46 2.345 -6.996 -0.784 1.00 0.00 C ATOM 749 C LEU A 46 1.530 -8.174 -0.275 1.00 0.00 C ATOM 750 O LEU A 46 2.053 -9.275 -0.112 1.00 0.00 O ATOM 751 CB LEU A 46 2.468 -5.933 0.311 1.00 0.00 C ATOM 752 CG LEU A 46 3.834 -5.254 0.398 1.00 0.00 C ATOM 753 CD1 LEU A 46 4.108 -4.444 -0.857 1.00 0.00 C ATOM 754 CD2 LEU A 46 3.910 -4.373 1.635 1.00 0.00 C ATOM 0 H LEU A 46 1.416 -5.474 -1.885 1.00 0.00 H new ATOM 0 HA LEU A 46 3.345 -7.343 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.709 -5.169 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.247 -6.396 1.273 1.00 0.00 H new ATOM 0 HG LEU A 46 4.600 -6.025 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.085 -3.968 -0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.096 -5.103 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.340 -3.679 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.889 -3.896 1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.136 -3.607 1.585 1.00 0.00 H new ATOM 0 HD23 LEU A 46 3.760 -4.983 2.526 1.00 0.00 H new ATOM 766 N LYS A 47 0.245 -7.945 -0.025 1.00 0.00 N ATOM 767 CA LYS A 47 -0.631 -9.003 0.465 1.00 0.00 C ATOM 768 C LYS A 47 -0.460 -10.274 -0.362 1.00 0.00 C ATOM 769 O LYS A 47 -0.613 -11.384 0.146 1.00 0.00 O ATOM 770 CB LYS A 47 -2.091 -8.548 0.438 1.00 0.00 C ATOM 771 CG LYS A 47 -2.473 -7.658 1.608 1.00 0.00 C ATOM 772 CD LYS A 47 -3.578 -6.684 1.230 1.00 0.00 C ATOM 773 CE LYS A 47 -3.028 -5.294 0.959 1.00 0.00 C ATOM 774 NZ LYS A 47 -3.143 -4.408 2.150 1.00 0.00 N ATOM 0 H LYS A 47 -0.211 -7.042 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.353 -9.222 1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.278 -8.011 -0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.736 -9.426 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.801 -8.275 2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.597 -7.103 1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.099 -7.049 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.312 -6.635 2.034 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.982 -5.369 0.663 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.565 -4.848 0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.852 -3.443 1.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.129 -4.396 2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.529 -4.765 2.909 1.00 0.00 H new ATOM 788 N GLN A 48 -0.119 -10.100 -1.634 1.00 0.00 N ATOM 789 CA GLN A 48 0.098 -11.230 -2.527 1.00 0.00 C ATOM 790 C GLN A 48 1.522 -11.749 -2.376 1.00 0.00 C ATOM 791 O GLN A 48 1.786 -12.939 -2.546 1.00 0.00 O ATOM 792 CB GLN A 48 -0.163 -10.823 -3.980 1.00 0.00 C ATOM 793 CG GLN A 48 -1.613 -10.985 -4.405 1.00 0.00 C ATOM 794 CD GLN A 48 -2.572 -10.232 -3.506 1.00 0.00 C ATOM 795 OE1 GLN A 48 -2.308 -9.097 -3.108 1.00 0.00 O ATOM 796 NE2 GLN A 48 -3.694 -10.861 -3.179 1.00 0.00 N ATOM 0 H GLN A 48 0.013 -9.187 -2.069 1.00 0.00 H new ATOM 0 HA GLN A 48 -0.599 -12.024 -2.259 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.133 -9.783 -4.116 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.468 -11.422 -4.636 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.729 -10.632 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.873 -12.044 -4.401 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.873 -11.801 -3.531 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.378 -10.404 -2.575 1.00 0.00 H new ATOM 805 N MET A 49 2.437 -10.842 -2.042 1.00 0.00 N ATOM 806 CA MET A 49 3.837 -11.196 -1.852 1.00 0.00 C ATOM 807 C MET A 49 4.035 -11.898 -0.511 1.00 0.00 C ATOM 808 O MET A 49 4.839 -12.822 -0.399 1.00 0.00 O ATOM 809 CB MET A 49 4.721 -9.938 -1.950 1.00 0.00 C ATOM 810 CG MET A 49 5.101 -9.312 -0.611 1.00 0.00 C ATOM 811 SD MET A 49 6.374 -8.043 -0.771 1.00 0.00 S ATOM 812 CE MET A 49 5.736 -7.069 -2.134 1.00 0.00 C ATOM 0 H MET A 49 2.231 -9.854 -1.897 1.00 0.00 H new ATOM 0 HA MET A 49 4.134 -11.887 -2.641 1.00 0.00 H new ATOM 0 HB2 MET A 49 5.634 -10.195 -2.486 1.00 0.00 H new ATOM 0 HB3 MET A 49 4.199 -9.191 -2.548 1.00 0.00 H new ATOM 0 HG2 MET A 49 4.213 -8.875 -0.154 1.00 0.00 H new ATOM 0 HG3 MET A 49 5.455 -10.092 0.063 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.056 -6.033 -2.022 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.116 -7.467 -3.075 1.00 0.00 H new ATOM 0 HE3 MET A 49 4.647 -7.114 -2.135 1.00 0.00 H new ATOM 822 N TYR A 50 3.298 -11.452 0.503 1.00 0.00 N ATOM 823 CA TYR A 50 3.402 -12.041 1.831 1.00 0.00 C ATOM 824 C TYR A 50 2.798 -13.441 1.853 1.00 0.00 C ATOM 825 O TYR A 50 3.199 -14.288 2.652 1.00 0.00 O ATOM 826 CB TYR A 50 2.714 -11.150 2.865 1.00 0.00 C ATOM 827 CG TYR A 50 3.540 -9.945 3.249 1.00 0.00 C ATOM 828 CD1 TYR A 50 4.490 -10.023 4.259 1.00 0.00 C ATOM 829 CD2 TYR A 50 3.377 -8.733 2.594 1.00 0.00 C ATOM 830 CE1 TYR A 50 5.254 -8.925 4.605 1.00 0.00 C ATOM 831 CE2 TYR A 50 4.135 -7.633 2.933 1.00 0.00 C ATOM 832 CZ TYR A 50 5.072 -7.732 3.939 1.00 0.00 C ATOM 833 OH TYR A 50 5.827 -6.634 4.280 1.00 0.00 O ATOM 0 H TYR A 50 2.626 -10.688 0.429 1.00 0.00 H new ATOM 0 HA TYR A 50 4.459 -12.121 2.085 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.756 -10.815 2.468 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.501 -11.737 3.758 1.00 0.00 H new ATOM 0 HD1 TYR A 50 4.634 -10.957 4.782 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.644 -8.650 1.805 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.989 -9.001 5.392 1.00 0.00 H new ATOM 0 HE2 TYR A 50 3.995 -6.697 2.412 1.00 0.00 H new ATOM 0 HH TYR A 50 6.719 -6.714 3.881 1.00 0.00 H new ATOM 843 N GLY A 51 1.838 -13.681 0.965 1.00 0.00 N ATOM 844 CA GLY A 51 1.204 -14.984 0.896 1.00 0.00 C ATOM 845 C GLY A 51 2.111 -16.031 0.278 1.00 0.00 C ATOM 846 O GLY A 51 1.939 -17.227 0.513 1.00 0.00 O ATOM 0 H GLY A 51 1.489 -12.997 0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.918 -15.300 1.899 1.00 0.00 H new ATOM 0 HA3 GLY A 51 0.287 -14.909 0.311 1.00 0.00 H new ATOM 850 N LYS A 52 3.080 -15.579 -0.515 1.00 0.00 N ATOM 851 CA LYS A 52 4.018 -16.485 -1.168 1.00 0.00 C ATOM 852 C LYS A 52 5.460 -16.119 -0.826 1.00 0.00 C ATOM 853 O LYS A 52 6.381 -16.406 -1.591 1.00 0.00 O ATOM 854 CB LYS A 52 3.818 -16.448 -2.685 1.00 0.00 C ATOM 855 CG LYS A 52 2.522 -17.094 -3.143 1.00 0.00 C ATOM 856 CD LYS A 52 2.561 -18.603 -2.972 1.00 0.00 C ATOM 857 CE LYS A 52 1.202 -19.154 -2.571 1.00 0.00 C ATOM 858 NZ LYS A 52 0.225 -19.092 -3.693 1.00 0.00 N ATOM 0 H LYS A 52 3.235 -14.592 -0.720 1.00 0.00 H new ATOM 0 HA LYS A 52 3.823 -17.494 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.836 -15.411 -3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.656 -16.953 -3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.688 -16.684 -2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.343 -16.850 -4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.882 -19.068 -3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.299 -18.865 -2.214 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.312 -20.187 -2.242 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.817 -18.588 -1.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.689 -19.477 -3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.100 -18.103 -3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.580 -19.653 -4.494 1.00 0.00 H new ATOM 872 N ALA A 53 5.652 -15.484 0.327 1.00 0.00 N ATOM 873 CA ALA A 53 6.983 -15.082 0.766 1.00 0.00 C ATOM 874 C ALA A 53 7.421 -15.871 1.996 1.00 0.00 C ATOM 875 O ALA A 53 8.613 -16.090 2.211 1.00 0.00 O ATOM 876 CB ALA A 53 7.013 -13.589 1.059 1.00 0.00 C ATOM 0 H ALA A 53 4.902 -15.237 0.973 1.00 0.00 H new ATOM 0 HA ALA A 53 7.683 -15.299 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.013 -13.302 1.386 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.754 -13.036 0.156 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.294 -13.358 1.845 1.00 0.00 H new ATOM 882 N ASP A 54 6.452 -16.293 2.802 1.00 0.00 N ATOM 883 CA ASP A 54 6.740 -17.056 4.012 1.00 0.00 C ATOM 884 C ASP A 54 7.517 -16.211 5.017 1.00 0.00 C ATOM 885 O ASP A 54 8.303 -16.733 5.806 1.00 0.00 O ATOM 886 CB ASP A 54 7.533 -18.320 3.670 1.00 0.00 C ATOM 887 CG ASP A 54 6.858 -19.155 2.599 1.00 0.00 C ATOM 888 OD1 ASP A 54 7.004 -18.820 1.405 1.00 0.00 O ATOM 889 OD2 ASP A 54 6.184 -20.144 2.955 1.00 0.00 O ATOM 0 H ASP A 54 5.460 -16.120 2.639 1.00 0.00 H new ATOM 0 HA ASP A 54 5.790 -17.343 4.463 1.00 0.00 H new ATOM 0 HB2 ASP A 54 8.531 -18.039 3.333 1.00 0.00 H new ATOM 0 HB3 ASP A 54 7.658 -18.921 4.570 1.00 0.00 H new ATOM 894 N MET A 55 7.287 -14.901 4.982 1.00 0.00 N ATOM 895 CA MET A 55 7.964 -13.983 5.891 1.00 0.00 C ATOM 896 C MET A 55 9.477 -14.045 5.706 1.00 0.00 C ATOM 897 O MET A 55 10.219 -14.318 6.651 1.00 0.00 O ATOM 898 CB MET A 55 7.598 -14.308 7.341 1.00 0.00 C ATOM 899 CG MET A 55 6.284 -13.692 7.790 1.00 0.00 C ATOM 900 SD MET A 55 4.880 -14.798 7.548 1.00 0.00 S ATOM 901 CE MET A 55 4.096 -14.044 6.126 1.00 0.00 C ATOM 0 H MET A 55 6.638 -14.453 4.335 1.00 0.00 H new ATOM 0 HA MET A 55 7.633 -12.971 5.658 1.00 0.00 H new ATOM 0 HB2 MET A 55 7.541 -15.390 7.459 1.00 0.00 H new ATOM 0 HB3 MET A 55 8.396 -13.958 7.996 1.00 0.00 H new ATOM 0 HG2 MET A 55 6.354 -13.425 8.845 1.00 0.00 H new ATOM 0 HG3 MET A 55 6.113 -12.768 7.238 1.00 0.00 H new ATOM 0 HE1 MET A 55 3.407 -14.755 5.671 1.00 0.00 H new ATOM 0 HE2 MET A 55 3.546 -13.157 6.441 1.00 0.00 H new ATOM 0 HE3 MET A 55 4.857 -13.760 5.399 1.00 0.00 H new ATOM 911 N ASN A 56 9.930 -13.789 4.483 1.00 0.00 N ATOM 912 CA ASN A 56 11.356 -13.812 4.176 1.00 0.00 C ATOM 913 C ASN A 56 11.807 -12.486 3.567 1.00 0.00 C ATOM 914 O ASN A 56 12.814 -12.427 2.862 1.00 0.00 O ATOM 915 CB ASN A 56 11.673 -14.962 3.216 1.00 0.00 C ATOM 916 CG ASN A 56 10.998 -14.796 1.869 1.00 0.00 C ATOM 917 OD1 ASN A 56 10.109 -13.960 1.705 1.00 0.00 O ATOM 918 ND2 ASN A 56 11.418 -15.594 0.894 1.00 0.00 N ATOM 0 H ASN A 56 9.331 -13.563 3.689 1.00 0.00 H new ATOM 0 HA ASN A 56 11.899 -13.964 5.109 1.00 0.00 H new ATOM 0 HB2 ASN A 56 12.752 -15.025 3.073 1.00 0.00 H new ATOM 0 HB3 ASN A 56 11.356 -15.903 3.664 1.00 0.00 H new ATOM 0 HD21 ASN A 56 11.001 -15.528 -0.034 1.00 0.00 H new ATOM 0 HD22 ASN A 56 12.158 -16.273 1.074 1.00 0.00 H new ATOM 925 N THR A 57 11.055 -11.425 3.843 1.00 0.00 N ATOM 926 CA THR A 57 11.380 -10.101 3.320 1.00 0.00 C ATOM 927 C THR A 57 11.163 -9.025 4.382 1.00 0.00 C ATOM 928 O THR A 57 11.949 -8.084 4.495 1.00 0.00 O ATOM 929 CB THR A 57 10.532 -9.796 2.083 1.00 0.00 C ATOM 930 OG1 THR A 57 10.557 -8.411 1.787 1.00 0.00 O ATOM 931 CG2 THR A 57 9.081 -10.206 2.231 1.00 0.00 C ATOM 0 H THR A 57 10.218 -11.455 4.425 1.00 0.00 H new ATOM 0 HA THR A 57 12.433 -10.098 3.039 1.00 0.00 H new ATOM 0 HB THR A 57 10.977 -10.382 1.279 1.00 0.00 H new ATOM 0 HG1 THR A 57 9.810 -7.966 2.240 1.00 0.00 H new ATOM 0 HG21 THR A 57 8.539 -9.961 1.318 1.00 0.00 H new ATOM 0 HG22 THR A 57 9.023 -11.280 2.410 1.00 0.00 H new ATOM 0 HG23 THR A 57 8.636 -9.673 3.071 1.00 0.00 H new ATOM 939 N PHE A 58 10.094 -9.171 5.157 1.00 0.00 N ATOM 940 CA PHE A 58 9.771 -8.216 6.208 1.00 0.00 C ATOM 941 C PHE A 58 9.528 -8.941 7.529 1.00 0.00 C ATOM 942 O PHE A 58 9.385 -10.164 7.554 1.00 0.00 O ATOM 943 CB PHE A 58 8.537 -7.403 5.817 1.00 0.00 C ATOM 944 CG PHE A 58 8.658 -6.746 4.473 1.00 0.00 C ATOM 945 CD1 PHE A 58 8.250 -7.405 3.325 1.00 0.00 C ATOM 946 CD2 PHE A 58 9.181 -5.468 4.358 1.00 0.00 C ATOM 947 CE1 PHE A 58 8.362 -6.803 2.087 1.00 0.00 C ATOM 948 CE2 PHE A 58 9.297 -4.861 3.122 1.00 0.00 C ATOM 949 CZ PHE A 58 8.886 -5.529 1.984 1.00 0.00 C ATOM 0 H PHE A 58 9.435 -9.945 5.076 1.00 0.00 H new ATOM 0 HA PHE A 58 10.615 -7.538 6.335 1.00 0.00 H new ATOM 0 HB2 PHE A 58 7.665 -8.057 5.816 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.361 -6.638 6.573 1.00 0.00 H new ATOM 0 HD1 PHE A 58 7.840 -8.401 3.399 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.502 -4.940 5.244 1.00 0.00 H new ATOM 0 HE1 PHE A 58 8.040 -7.328 1.200 1.00 0.00 H new ATOM 0 HE2 PHE A 58 9.708 -3.865 3.045 1.00 0.00 H new ATOM 0 HZ PHE A 58 8.974 -5.056 1.017 1.00 0.00 H new ATOM 959 N PRO A 59 9.481 -8.203 8.652 1.00 0.00 N ATOM 960 CA PRO A 59 9.257 -8.797 9.973 1.00 0.00 C ATOM 961 C PRO A 59 8.094 -9.779 9.978 1.00 0.00 C ATOM 962 O PRO A 59 8.242 -10.937 10.370 1.00 0.00 O ATOM 963 CB PRO A 59 8.950 -7.587 10.852 1.00 0.00 C ATOM 964 CG PRO A 59 9.687 -6.464 10.207 1.00 0.00 C ATOM 965 CD PRO A 59 9.643 -6.736 8.727 1.00 0.00 C ATOM 0 HA PRO A 59 10.113 -9.380 10.313 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.879 -7.388 10.894 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.285 -7.745 11.877 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.222 -5.506 10.442 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.716 -6.416 10.565 1.00 0.00 H new ATOM 0 HD2 PRO A 59 8.814 -6.215 8.247 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.556 -6.407 8.231 1.00 0.00 H new ATOM 973 N ASN A 60 6.940 -9.307 9.533 1.00 0.00 N ATOM 974 CA ASN A 60 5.740 -10.134 9.475 1.00 0.00 C ATOM 975 C ASN A 60 4.539 -9.319 9.003 1.00 0.00 C ATOM 976 O ASN A 60 3.394 -9.674 9.278 1.00 0.00 O ATOM 977 CB ASN A 60 5.444 -10.746 10.846 1.00 0.00 C ATOM 978 CG ASN A 60 5.495 -9.720 11.961 1.00 0.00 C ATOM 979 OD1 ASN A 60 6.482 -9.001 12.114 1.00 0.00 O ATOM 980 ND2 ASN A 60 4.427 -9.648 12.747 1.00 0.00 N ATOM 0 H ASN A 60 6.807 -8.351 9.205 1.00 0.00 H new ATOM 0 HA ASN A 60 5.920 -10.936 8.759 1.00 0.00 H new ATOM 0 HB2 ASN A 60 4.458 -11.210 10.828 1.00 0.00 H new ATOM 0 HB3 ASN A 60 6.165 -11.537 11.051 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.403 -8.977 13.514 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.631 -10.264 12.583 1.00 0.00 H new ATOM 987 N PHE A 61 4.810 -8.223 8.293 1.00 0.00 N ATOM 988 CA PHE A 61 3.753 -7.346 7.782 1.00 0.00 C ATOM 989 C PHE A 61 3.156 -6.487 8.898 1.00 0.00 C ATOM 990 O PHE A 61 2.220 -5.722 8.664 1.00 0.00 O ATOM 991 CB PHE A 61 2.664 -8.180 7.070 1.00 0.00 C ATOM 992 CG PHE A 61 1.255 -7.998 7.591 1.00 0.00 C ATOM 993 CD1 PHE A 61 0.962 -8.139 8.943 1.00 0.00 C ATOM 994 CD2 PHE A 61 0.221 -7.698 6.717 1.00 0.00 C ATOM 995 CE1 PHE A 61 -0.330 -7.979 9.406 1.00 0.00 C ATOM 996 CE2 PHE A 61 -1.072 -7.541 7.177 1.00 0.00 C ATOM 997 CZ PHE A 61 -1.348 -7.682 8.522 1.00 0.00 C ATOM 0 H PHE A 61 5.755 -7.920 8.058 1.00 0.00 H new ATOM 0 HA PHE A 61 4.194 -6.666 7.053 1.00 0.00 H new ATOM 0 HB2 PHE A 61 2.675 -7.929 6.009 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.929 -9.234 7.151 1.00 0.00 H new ATOM 0 HD1 PHE A 61 1.753 -8.376 9.639 1.00 0.00 H new ATOM 0 HD2 PHE A 61 0.429 -7.586 5.663 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -0.543 -8.086 10.459 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -1.867 -7.308 6.484 1.00 0.00 H new ATOM 0 HZ PHE A 61 -2.359 -7.560 8.882 1.00 0.00 H new