USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 38 MET CE :methyl -158:sc= -1.42 (180deg=-2.62) USER MOD Set 1.2: A 46 CYS SG : rot 56:sc= -1.4 USER MOD Single : A 12 THR OG1 : rot -123:sc= -0.849! USER MOD Single : A 14 GLN : amide:sc= -2.09 K(o=-2.1,f=-1.5) USER MOD Single : A 17 MET CE :methyl -177:sc= 0 (180deg=-0.00631) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 167:sc= -3.79! USER MOD Single : A 30 ASN : amide:sc= -0.334 X(o=-0.33,f=-0.67) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -2.26! K(o=-2.3!,f=-1.2) USER MOD Single : A 37 GLN : amide:sc= -1.38 X(o=-1.4,f=-1.3) USER MOD Single : A 39 CYS SG : rot -93:sc= 0.814 USER MOD Single : A 40 THR OG1 : rot -26:sc= -1.2 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -159:sc= -0.0742 (180deg=-0.373) USER MOD Single : A 49 HIS : no HE2:sc=-0.00187 X(o=-0.0019,f=-0.1) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.539 -2.185 -2.838 1.00 0.00 N ATOM 128 CA THR A 12 8.827 -2.373 -4.254 1.00 0.00 C ATOM 129 C THR A 12 7.721 -1.785 -5.123 1.00 0.00 C ATOM 130 O THR A 12 6.605 -1.558 -4.655 1.00 0.00 O ATOM 131 CB THR A 12 8.996 -3.864 -4.600 1.00 0.00 C ATOM 132 OG1 THR A 12 7.746 -4.547 -4.454 1.00 0.00 O ATOM 133 CG2 THR A 12 10.040 -4.512 -3.703 1.00 0.00 C ATOM 0 HA THR A 12 9.762 -1.852 -4.458 1.00 0.00 H new ATOM 0 HB THR A 12 9.331 -3.938 -5.635 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.849 -5.284 -3.817 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.142 -5.565 -3.966 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.998 -4.010 -3.838 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.729 -4.426 -2.662 1.00 0.00 H new ATOM 141 N ALA A 13 8.037 -1.540 -6.390 1.00 0.00 N ATOM 142 CA ALA A 13 7.069 -0.981 -7.325 1.00 0.00 C ATOM 143 C ALA A 13 5.834 -1.868 -7.433 1.00 0.00 C ATOM 144 O ALA A 13 4.709 -1.374 -7.509 1.00 0.00 O ATOM 145 CB ALA A 13 7.706 -0.791 -8.694 1.00 0.00 C ATOM 0 H ALA A 13 8.957 -1.720 -6.793 1.00 0.00 H new ATOM 0 HA ALA A 13 6.754 -0.009 -6.945 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.971 -0.373 -9.382 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.553 -0.110 -8.610 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.050 -1.754 -9.072 1.00 0.00 H new ATOM 151 N GLN A 14 6.051 -3.179 -7.440 1.00 0.00 N ATOM 152 CA GLN A 14 4.954 -4.134 -7.540 1.00 0.00 C ATOM 153 C GLN A 14 3.982 -3.971 -6.376 1.00 0.00 C ATOM 154 O GLN A 14 2.766 -3.971 -6.567 1.00 0.00 O ATOM 155 CB GLN A 14 5.497 -5.564 -7.569 1.00 0.00 C ATOM 156 CG GLN A 14 6.275 -5.894 -8.833 1.00 0.00 C ATOM 157 CD GLN A 14 7.658 -5.273 -8.845 1.00 0.00 C ATOM 158 OE1 GLN A 14 8.579 -5.768 -8.195 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.810 -4.183 -9.588 1.00 0.00 N ATOM 0 H GLN A 14 6.976 -3.604 -7.378 1.00 0.00 H new ATOM 0 HA GLN A 14 4.417 -3.937 -8.468 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.143 -5.716 -6.704 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.665 -6.262 -7.472 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.366 -6.976 -8.927 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.716 -5.544 -9.701 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.019 -3.807 -10.110 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.718 -3.721 -9.636 1.00 0.00 H new ATOM 168 N GLU A 15 4.526 -3.832 -5.172 1.00 0.00 N ATOM 169 CA GLU A 15 3.706 -3.668 -3.977 1.00 0.00 C ATOM 170 C GLU A 15 2.859 -2.402 -4.068 1.00 0.00 C ATOM 171 O GLU A 15 1.694 -2.392 -3.672 1.00 0.00 O ATOM 172 CB GLU A 15 4.588 -3.617 -2.728 1.00 0.00 C ATOM 173 CG GLU A 15 4.923 -4.988 -2.163 1.00 0.00 C ATOM 174 CD GLU A 15 5.752 -5.825 -3.118 1.00 0.00 C ATOM 175 OE1 GLU A 15 5.312 -6.021 -4.270 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.841 -6.284 -2.713 1.00 0.00 O ATOM 0 H GLU A 15 5.531 -3.830 -4.998 1.00 0.00 H new ATOM 0 HA GLU A 15 3.038 -4.527 -3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.515 -3.096 -2.969 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.083 -3.030 -1.961 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.466 -4.868 -1.226 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.999 -5.517 -1.930 1.00 0.00 H new ATOM 183 N GLU A 16 3.456 -1.335 -4.591 1.00 0.00 N ATOM 184 CA GLU A 16 2.757 -0.063 -4.732 1.00 0.00 C ATOM 185 C GLU A 16 1.503 -0.222 -5.586 1.00 0.00 C ATOM 186 O GLU A 16 0.391 0.041 -5.130 1.00 0.00 O ATOM 187 CB GLU A 16 3.681 0.986 -5.355 1.00 0.00 C ATOM 188 CG GLU A 16 4.892 1.316 -4.498 1.00 0.00 C ATOM 189 CD GLU A 16 5.642 2.537 -4.994 1.00 0.00 C ATOM 190 OE1 GLU A 16 6.503 2.384 -5.885 1.00 0.00 O ATOM 191 OE2 GLU A 16 5.367 3.646 -4.490 1.00 0.00 O ATOM 0 H GLU A 16 4.420 -1.326 -4.923 1.00 0.00 H new ATOM 0 HA GLU A 16 2.459 0.270 -3.738 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.021 0.628 -6.327 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.113 1.899 -5.533 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.570 1.485 -3.470 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.567 0.460 -4.484 1.00 0.00 H new ATOM 198 N MET A 17 1.691 -0.655 -6.829 1.00 0.00 N ATOM 199 CA MET A 17 0.575 -0.850 -7.747 1.00 0.00 C ATOM 200 C MET A 17 -0.422 -1.858 -7.184 1.00 0.00 C ATOM 201 O MET A 17 -1.633 -1.655 -7.259 1.00 0.00 O ATOM 202 CB MET A 17 1.085 -1.325 -9.109 1.00 0.00 C ATOM 203 CG MET A 17 1.979 -2.552 -9.029 1.00 0.00 C ATOM 204 SD MET A 17 3.012 -2.755 -10.493 1.00 0.00 S ATOM 205 CE MET A 17 2.769 -4.495 -10.840 1.00 0.00 C ATOM 0 H MET A 17 2.605 -0.877 -7.223 1.00 0.00 H new ATOM 0 HA MET A 17 0.067 0.106 -7.871 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.232 -1.548 -9.750 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.637 -0.514 -9.584 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.616 -2.476 -8.148 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.360 -3.440 -8.900 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.387 -4.786 -11.689 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.051 -5.083 -9.967 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.720 -4.676 -11.076 1.00 0.00 H new ATOM 215 N ALA A 18 0.096 -2.945 -6.621 1.00 0.00 N ATOM 216 CA ALA A 18 -0.749 -3.983 -6.044 1.00 0.00 C ATOM 217 C ALA A 18 -1.590 -3.432 -4.898 1.00 0.00 C ATOM 218 O ALA A 18 -2.740 -3.833 -4.709 1.00 0.00 O ATOM 219 CB ALA A 18 0.102 -5.149 -5.564 1.00 0.00 C ATOM 0 H ALA A 18 1.097 -3.129 -6.552 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.428 -4.338 -6.820 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.542 -5.917 -5.135 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.655 -5.567 -6.406 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.804 -4.800 -4.807 1.00 0.00 H new ATOM 225 N LEU A 19 -1.012 -2.511 -4.135 1.00 0.00 N ATOM 226 CA LEU A 19 -1.709 -1.905 -3.006 1.00 0.00 C ATOM 227 C LEU A 19 -2.890 -1.066 -3.482 1.00 0.00 C ATOM 228 O LEU A 19 -3.995 -1.170 -2.948 1.00 0.00 O ATOM 229 CB LEU A 19 -0.747 -1.036 -2.194 1.00 0.00 C ATOM 230 CG LEU A 19 -1.315 -0.421 -0.914 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.805 -1.509 0.028 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.269 0.448 -0.231 1.00 0.00 C ATOM 0 H LEU A 19 -0.062 -2.167 -4.278 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.088 -2.707 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.121 -1.640 -1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.390 -0.229 -2.834 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.164 0.209 -1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.206 -1.053 0.933 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.586 -2.090 -0.462 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.975 -2.165 0.289 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.690 0.878 0.678 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.599 -0.160 0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.034 1.250 -0.905 1.00 0.00 H new ATOM 244 N LEU A 20 -2.651 -0.236 -4.492 1.00 0.00 N ATOM 245 CA LEU A 20 -3.696 0.620 -5.043 1.00 0.00 C ATOM 246 C LEU A 20 -4.844 -0.214 -5.604 1.00 0.00 C ATOM 247 O LEU A 20 -5.990 -0.073 -5.180 1.00 0.00 O ATOM 248 CB LEU A 20 -3.122 1.519 -6.138 1.00 0.00 C ATOM 249 CG LEU A 20 -2.254 2.685 -5.663 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.524 3.321 -6.837 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.101 3.719 -4.937 1.00 0.00 C ATOM 0 H LEU A 20 -1.743 -0.138 -4.946 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.084 1.243 -4.237 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.529 0.902 -6.813 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.950 1.923 -6.720 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.511 2.298 -4.966 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.912 4.149 -6.479 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.886 2.577 -7.315 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.251 3.693 -7.559 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.467 4.541 -4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.867 4.100 -5.612 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.577 3.257 -4.072 1.00 0.00 H new ATOM 263 N GLU A 21 -4.526 -1.084 -6.558 1.00 0.00 N ATOM 264 CA GLU A 21 -5.531 -1.941 -7.175 1.00 0.00 C ATOM 265 C GLU A 21 -6.329 -2.694 -6.114 1.00 0.00 C ATOM 266 O GLU A 21 -7.560 -2.683 -6.125 1.00 0.00 O ATOM 267 CB GLU A 21 -4.868 -2.935 -8.131 1.00 0.00 C ATOM 268 CG GLU A 21 -3.865 -3.854 -7.454 1.00 0.00 C ATOM 269 CD GLU A 21 -3.114 -4.726 -8.441 1.00 0.00 C ATOM 270 OE1 GLU A 21 -2.877 -4.266 -9.578 1.00 0.00 O ATOM 271 OE2 GLU A 21 -2.764 -5.868 -8.078 1.00 0.00 O ATOM 0 H GLU A 21 -3.581 -1.214 -6.920 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.216 -1.307 -7.739 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.640 -3.540 -8.605 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.364 -2.383 -8.924 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.152 -3.254 -6.889 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.386 -4.489 -6.737 1.00 0.00 H new ATOM 278 N ALA A 22 -5.619 -3.347 -5.200 1.00 0.00 N ATOM 279 CA ALA A 22 -6.260 -4.103 -4.132 1.00 0.00 C ATOM 280 C ALA A 22 -7.280 -3.248 -3.388 1.00 0.00 C ATOM 281 O ALA A 22 -8.423 -3.658 -3.190 1.00 0.00 O ATOM 282 CB ALA A 22 -5.215 -4.642 -3.166 1.00 0.00 C ATOM 0 H ALA A 22 -4.599 -3.367 -5.178 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.790 -4.942 -4.583 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.708 -5.205 -2.373 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.527 -5.296 -3.702 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.660 -3.811 -2.730 1.00 0.00 H new ATOM 288 N VAL A 23 -6.858 -2.056 -2.978 1.00 0.00 N ATOM 289 CA VAL A 23 -7.735 -1.141 -2.256 1.00 0.00 C ATOM 290 C VAL A 23 -8.953 -0.770 -3.096 1.00 0.00 C ATOM 291 O VAL A 23 -10.083 -0.789 -2.610 1.00 0.00 O ATOM 292 CB VAL A 23 -6.993 0.146 -1.851 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.945 1.121 -1.174 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.817 -0.182 -0.943 1.00 0.00 C ATOM 0 H VAL A 23 -5.914 -1.701 -3.133 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.062 -1.661 -1.356 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.606 0.621 -2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.403 2.024 -0.895 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.751 1.379 -1.861 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.364 0.659 -0.280 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.303 0.739 -0.666 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.179 -0.680 -0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.124 -0.840 -1.468 1.00 0.00 H new ATOM 304 N MET A 24 -8.713 -0.433 -4.359 1.00 0.00 N ATOM 305 CA MET A 24 -9.791 -0.058 -5.267 1.00 0.00 C ATOM 306 C MET A 24 -10.723 -1.238 -5.520 1.00 0.00 C ATOM 307 O MET A 24 -11.929 -1.062 -5.698 1.00 0.00 O ATOM 308 CB MET A 24 -9.217 0.446 -6.593 1.00 0.00 C ATOM 309 CG MET A 24 -8.222 1.584 -6.431 1.00 0.00 C ATOM 310 SD MET A 24 -9.009 3.206 -6.467 1.00 0.00 S ATOM 311 CE MET A 24 -8.114 4.046 -5.164 1.00 0.00 C ATOM 0 H MET A 24 -7.783 -0.412 -4.777 1.00 0.00 H new ATOM 0 HA MET A 24 -10.365 0.742 -4.800 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.729 -0.382 -7.106 1.00 0.00 H new ATOM 0 HB3 MET A 24 -10.036 0.778 -7.231 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.689 1.464 -5.488 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.479 1.527 -7.226 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.488 5.065 -5.064 1.00 0.00 H new ATOM 0 HE2 MET A 24 -8.256 3.514 -4.223 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.052 4.071 -5.410 1.00 0.00 H new ATOM 321 N ASP A 25 -10.159 -2.441 -5.534 1.00 0.00 N ATOM 322 CA ASP A 25 -10.940 -3.650 -5.763 1.00 0.00 C ATOM 323 C ASP A 25 -11.801 -3.980 -4.548 1.00 0.00 C ATOM 324 O ASP A 25 -13.017 -4.138 -4.660 1.00 0.00 O ATOM 325 CB ASP A 25 -10.017 -4.826 -6.085 1.00 0.00 C ATOM 326 CG ASP A 25 -10.668 -5.837 -7.009 1.00 0.00 C ATOM 327 OD1 ASP A 25 -11.684 -6.440 -6.606 1.00 0.00 O ATOM 328 OD2 ASP A 25 -10.160 -6.026 -8.134 1.00 0.00 O ATOM 0 H ASP A 25 -9.163 -2.604 -5.389 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.598 -3.472 -6.613 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.104 -4.451 -6.547 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.726 -5.320 -5.158 1.00 0.00 H new ATOM 333 N CYS A 26 -11.162 -4.085 -3.388 1.00 0.00 N ATOM 334 CA CYS A 26 -11.868 -4.399 -2.151 1.00 0.00 C ATOM 335 C CYS A 26 -12.404 -3.131 -1.494 1.00 0.00 C ATOM 336 O CYS A 26 -13.614 -2.925 -1.413 1.00 0.00 O ATOM 337 CB CYS A 26 -10.942 -5.137 -1.184 1.00 0.00 C ATOM 338 SG CYS A 26 -10.145 -6.596 -1.893 1.00 0.00 S ATOM 0 H CYS A 26 -10.156 -3.957 -3.278 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.712 -5.043 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.172 -4.448 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.516 -5.439 -0.308 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.184 -6.989 -1.110 1.00 0.00 H new ATOM 344 N GLY A 27 -11.493 -2.283 -1.026 1.00 0.00 N ATOM 345 CA GLY A 27 -11.893 -1.046 -0.380 1.00 0.00 C ATOM 346 C GLY A 27 -10.975 -0.666 0.764 1.00 0.00 C ATOM 347 O GLY A 27 -10.069 -1.420 1.120 1.00 0.00 O ATOM 0 H GLY A 27 -10.485 -2.430 -1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.903 -0.242 -1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.912 -1.148 -0.006 1.00 0.00 H new ATOM 351 N PHE A 28 -11.206 0.509 1.341 1.00 0.00 N ATOM 352 CA PHE A 28 -10.390 0.989 2.450 1.00 0.00 C ATOM 353 C PHE A 28 -10.794 0.312 3.756 1.00 0.00 C ATOM 354 O PHE A 28 -11.953 -0.053 3.946 1.00 0.00 O ATOM 355 CB PHE A 28 -10.523 2.508 2.588 1.00 0.00 C ATOM 356 CG PHE A 28 -9.351 3.152 3.271 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.091 3.114 2.696 1.00 0.00 C ATOM 358 CD2 PHE A 28 -9.509 3.796 4.487 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.010 3.707 3.322 1.00 0.00 C ATOM 360 CE2 PHE A 28 -8.432 4.391 5.117 1.00 0.00 C ATOM 361 CZ PHE A 28 -7.181 4.345 4.534 1.00 0.00 C ATOM 0 H PHE A 28 -11.951 1.146 1.059 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.350 0.739 2.238 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.642 2.946 1.597 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.430 2.736 3.148 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -7.952 2.616 1.748 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -10.485 3.834 4.948 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.033 3.671 2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -8.569 4.891 6.064 1.00 0.00 H new ATOM 0 HZ PHE A 28 -6.338 4.807 5.026 1.00 0.00 H new ATOM 371 N GLY A 29 -9.827 0.146 4.654 1.00 0.00 N ATOM 372 CA GLY A 29 -10.100 -0.488 5.930 1.00 0.00 C ATOM 373 C GLY A 29 -10.019 -2.000 5.856 1.00 0.00 C ATOM 374 O GLY A 29 -9.753 -2.663 6.857 1.00 0.00 O ATOM 0 H GLY A 29 -8.859 0.440 4.520 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.389 -0.125 6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.093 -0.197 6.272 1.00 0.00 H new ATOM 378 N ASN A 30 -10.250 -2.546 4.666 1.00 0.00 N ATOM 379 CA ASN A 30 -10.203 -3.989 4.466 1.00 0.00 C ATOM 380 C ASN A 30 -8.762 -4.475 4.342 1.00 0.00 C ATOM 381 O ASN A 30 -8.442 -5.285 3.472 1.00 0.00 O ATOM 382 CB ASN A 30 -10.993 -4.377 3.214 1.00 0.00 C ATOM 383 CG ASN A 30 -12.255 -3.552 3.048 1.00 0.00 C ATOM 384 OD1 ASN A 30 -12.883 -3.154 4.029 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.631 -3.292 1.802 1.00 0.00 N ATOM 0 H ASN A 30 -10.471 -2.011 3.826 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.655 -4.466 5.336 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.361 -4.250 2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.257 -5.433 3.267 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.472 -2.742 1.627 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.079 -3.643 1.019 1.00 0.00 H new ATOM 392 N TRP A 31 -7.898 -3.975 5.218 1.00 0.00 N ATOM 393 CA TRP A 31 -6.491 -4.359 5.207 1.00 0.00 C ATOM 394 C TRP A 31 -6.338 -5.862 5.003 1.00 0.00 C ATOM 395 O TRP A 31 -5.358 -6.320 4.416 1.00 0.00 O ATOM 396 CB TRP A 31 -5.816 -3.938 6.514 1.00 0.00 C ATOM 397 CG TRP A 31 -5.964 -2.477 6.815 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.413 -1.922 7.979 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.665 -1.387 5.937 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.410 -0.551 7.878 1.00 0.00 N ATOM 401 CE2 TRP A 31 -5.955 -0.198 6.635 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.179 -1.298 4.630 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.775 1.061 6.068 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.001 -0.048 4.069 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.298 1.118 4.787 1.00 0.00 C ATOM 0 H TRP A 31 -8.147 -3.303 5.944 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.007 -3.847 4.375 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.239 -4.516 7.336 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.756 -4.186 6.463 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.725 -2.478 8.851 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.700 0.098 8.610 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.947 -2.191 4.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.004 1.961 6.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.626 0.032 3.059 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.147 2.080 4.320 1.00 0.00 H new ATOM 416 N GLN A 32 -7.312 -6.623 5.490 1.00 0.00 N ATOM 417 CA GLN A 32 -7.284 -8.075 5.361 1.00 0.00 C ATOM 418 C GLN A 32 -7.369 -8.493 3.896 1.00 0.00 C ATOM 419 O GLN A 32 -6.480 -9.172 3.381 1.00 0.00 O ATOM 420 CB GLN A 32 -8.435 -8.702 6.149 1.00 0.00 C ATOM 421 CG GLN A 32 -8.612 -10.189 5.890 1.00 0.00 C ATOM 422 CD GLN A 32 -7.787 -11.047 6.830 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.233 -11.395 7.924 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.577 -11.394 6.407 1.00 0.00 N ATOM 0 H GLN A 32 -8.130 -6.258 5.978 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.338 -8.432 5.768 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.263 -8.545 7.214 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.361 -8.185 5.896 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.665 -10.450 5.996 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.331 -10.411 4.861 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.248 -11.083 5.493 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.977 -11.971 6.996 1.00 0.00 H new ATOM 433 N ASP A 33 -8.443 -8.083 3.231 1.00 0.00 N ATOM 434 CA ASP A 33 -8.644 -8.414 1.825 1.00 0.00 C ATOM 435 C ASP A 33 -7.472 -7.926 0.979 1.00 0.00 C ATOM 436 O ASP A 33 -6.961 -8.655 0.129 1.00 0.00 O ATOM 437 CB ASP A 33 -9.948 -7.798 1.315 1.00 0.00 C ATOM 438 CG ASP A 33 -10.584 -8.620 0.212 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.842 -9.312 -0.515 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.825 -8.570 0.075 1.00 0.00 O ATOM 0 H ASP A 33 -9.188 -7.521 3.643 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.705 -9.499 1.738 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.650 -7.702 2.144 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.751 -6.791 0.946 1.00 0.00 H new ATOM 445 N VAL A 34 -7.051 -6.688 1.217 1.00 0.00 N ATOM 446 CA VAL A 34 -5.939 -6.103 0.478 1.00 0.00 C ATOM 447 C VAL A 34 -4.681 -6.953 0.613 1.00 0.00 C ATOM 448 O VAL A 34 -3.927 -7.120 -0.345 1.00 0.00 O ATOM 449 CB VAL A 34 -5.634 -4.673 0.962 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.460 -4.088 0.192 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.865 -3.790 0.826 1.00 0.00 C ATOM 0 H VAL A 34 -7.464 -6.071 1.916 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.239 -6.068 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.361 -4.716 2.016 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.259 -3.077 0.547 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.578 -4.709 0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.701 -4.058 -0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.631 -2.783 1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.172 -3.752 -0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.676 -4.201 1.427 1.00 0.00 H new ATOM 461 N ALA A 35 -4.462 -7.490 1.809 1.00 0.00 N ATOM 462 CA ALA A 35 -3.296 -8.326 2.069 1.00 0.00 C ATOM 463 C ALA A 35 -3.175 -9.437 1.032 1.00 0.00 C ATOM 464 O ALA A 35 -2.114 -10.039 0.875 1.00 0.00 O ATOM 465 CB ALA A 35 -3.371 -8.915 3.470 1.00 0.00 C ATOM 0 H ALA A 35 -5.076 -7.361 2.613 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.407 -7.699 1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.494 -9.537 3.651 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.401 -8.108 4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.272 -9.522 3.562 1.00 0.00 H new ATOM 471 N ASN A 36 -4.270 -9.704 0.326 1.00 0.00 N ATOM 472 CA ASN A 36 -4.286 -10.744 -0.695 1.00 0.00 C ATOM 473 C ASN A 36 -3.116 -10.578 -1.660 1.00 0.00 C ATOM 474 O ASN A 36 -2.257 -11.453 -1.765 1.00 0.00 O ATOM 475 CB ASN A 36 -5.606 -10.710 -1.467 1.00 0.00 C ATOM 476 CG ASN A 36 -6.717 -11.451 -0.748 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.356 -12.337 -1.315 1.00 0.00 O ATOM 478 ND2 ASN A 36 -6.951 -11.090 0.509 1.00 0.00 N ATOM 0 H ASN A 36 -5.157 -9.214 0.443 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.189 -11.708 -0.196 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.906 -9.674 -1.623 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.458 -11.151 -2.453 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.686 -11.553 1.044 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.396 -10.350 0.939 1.00 0.00 H new ATOM 485 N GLN A 37 -3.089 -9.449 -2.360 1.00 0.00 N ATOM 486 CA GLN A 37 -2.024 -9.168 -3.316 1.00 0.00 C ATOM 487 C GLN A 37 -0.833 -8.510 -2.626 1.00 0.00 C ATOM 488 O GLN A 37 0.271 -8.481 -3.167 1.00 0.00 O ATOM 489 CB GLN A 37 -2.541 -8.266 -4.438 1.00 0.00 C ATOM 490 CG GLN A 37 -3.458 -8.980 -5.418 1.00 0.00 C ATOM 491 CD GLN A 37 -3.638 -8.212 -6.713 1.00 0.00 C ATOM 492 OE1 GLN A 37 -2.877 -8.389 -7.664 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.650 -7.354 -6.756 1.00 0.00 N ATOM 0 H GLN A 37 -3.792 -8.714 -2.283 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.695 -10.115 -3.744 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.077 -7.424 -3.999 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.691 -7.854 -4.982 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.050 -9.967 -5.639 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.432 -9.134 -4.953 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.256 -7.239 -5.944 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.821 -6.810 -7.601 1.00 0.00 H new ATOM 502 N MET A 38 -1.067 -7.981 -1.429 1.00 0.00 N ATOM 503 CA MET A 38 -0.013 -7.324 -0.666 1.00 0.00 C ATOM 504 C MET A 38 0.675 -8.311 0.272 1.00 0.00 C ATOM 505 O MET A 38 1.624 -7.957 0.973 1.00 0.00 O ATOM 506 CB MET A 38 -0.588 -6.156 0.138 1.00 0.00 C ATOM 507 CG MET A 38 -1.257 -5.097 -0.724 1.00 0.00 C ATOM 508 SD MET A 38 -0.130 -4.367 -1.927 1.00 0.00 S ATOM 509 CE MET A 38 1.379 -4.278 -0.967 1.00 0.00 C ATOM 0 H MET A 38 -1.976 -7.995 -0.967 1.00 0.00 H new ATOM 0 HA MET A 38 0.726 -6.942 -1.370 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.313 -6.541 0.855 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.213 -5.692 0.713 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.103 -5.542 -1.248 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.656 -4.311 -0.083 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.039 -3.524 -1.396 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.140 -4.008 0.062 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.877 -5.247 -0.981 1.00 0.00 H new ATOM 519 N CYS A 39 0.192 -9.548 0.280 1.00 0.00 N ATOM 520 CA CYS A 39 0.761 -10.586 1.133 1.00 0.00 C ATOM 521 C CYS A 39 2.258 -10.371 1.325 1.00 0.00 C ATOM 522 O CYS A 39 2.818 -10.716 2.366 1.00 0.00 O ATOM 523 CB CYS A 39 0.504 -11.968 0.530 1.00 0.00 C ATOM 524 SG CYS A 39 0.742 -12.047 -1.261 1.00 0.00 S ATOM 0 H CYS A 39 -0.592 -9.857 -0.294 1.00 0.00 H new ATOM 0 HA CYS A 39 0.277 -10.528 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.168 -12.690 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.517 -12.271 0.764 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.392 -11.832 -1.859 1.00 0.00 H new ATOM 530 N THR A 40 2.904 -9.800 0.313 1.00 0.00 N ATOM 531 CA THR A 40 4.337 -9.542 0.369 1.00 0.00 C ATOM 532 C THR A 40 4.722 -8.860 1.677 1.00 0.00 C ATOM 533 O THR A 40 5.899 -8.798 2.033 1.00 0.00 O ATOM 534 CB THR A 40 4.796 -8.663 -0.810 1.00 0.00 C ATOM 535 OG1 THR A 40 4.281 -7.335 -0.661 1.00 0.00 O ATOM 536 CG2 THR A 40 4.329 -9.247 -2.135 1.00 0.00 C ATOM 0 H THR A 40 2.457 -9.507 -0.556 1.00 0.00 H new ATOM 0 HA THR A 40 4.835 -10.509 0.307 1.00 0.00 H new ATOM 0 HB THR A 40 5.886 -8.632 -0.808 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.463 -7.360 -0.122 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.665 -8.609 -2.952 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.746 -10.246 -2.259 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.241 -9.305 -2.144 1.00 0.00 H new ATOM 544 N LYS A 41 3.724 -8.350 2.389 1.00 0.00 N ATOM 545 CA LYS A 41 3.957 -7.674 3.659 1.00 0.00 C ATOM 546 C LYS A 41 2.812 -7.935 4.633 1.00 0.00 C ATOM 547 O LYS A 41 1.900 -8.709 4.342 1.00 0.00 O ATOM 548 CB LYS A 41 4.117 -6.168 3.437 1.00 0.00 C ATOM 549 CG LYS A 41 4.814 -5.816 2.134 1.00 0.00 C ATOM 550 CD LYS A 41 5.598 -4.520 2.253 1.00 0.00 C ATOM 551 CE LYS A 41 7.027 -4.772 2.708 1.00 0.00 C ATOM 552 NZ LYS A 41 7.570 -3.629 3.493 1.00 0.00 N ATOM 0 H LYS A 41 2.744 -8.392 2.108 1.00 0.00 H new ATOM 0 HA LYS A 41 4.876 -8.072 4.090 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.132 -5.701 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.682 -5.745 4.267 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.487 -6.625 1.851 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.075 -5.723 1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.607 -4.009 1.290 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.101 -3.857 2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.061 -5.677 3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.659 -4.948 1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.546 -3.840 3.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.562 -2.770 2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.982 -3.477 4.337 1.00 0.00 H new ATOM 566 N THR A 42 2.866 -7.284 5.791 1.00 0.00 N ATOM 567 CA THR A 42 1.834 -7.446 6.808 1.00 0.00 C ATOM 568 C THR A 42 0.723 -6.417 6.632 1.00 0.00 C ATOM 569 O THR A 42 0.987 -5.229 6.444 1.00 0.00 O ATOM 570 CB THR A 42 2.418 -7.318 8.227 1.00 0.00 C ATOM 571 OG1 THR A 42 3.008 -6.024 8.399 1.00 0.00 O ATOM 572 CG2 THR A 42 3.462 -8.395 8.482 1.00 0.00 C ATOM 0 H THR A 42 3.614 -6.639 6.048 1.00 0.00 H new ATOM 0 HA THR A 42 1.421 -8.447 6.683 1.00 0.00 H new ATOM 0 HB THR A 42 1.606 -7.445 8.943 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.376 -5.950 9.304 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.860 -8.284 9.491 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.003 -9.378 8.379 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.272 -8.295 7.759 1.00 0.00 H new ATOM 580 N LYS A 43 -0.521 -6.880 6.696 1.00 0.00 N ATOM 581 CA LYS A 43 -1.673 -5.999 6.547 1.00 0.00 C ATOM 582 C LYS A 43 -1.453 -4.683 7.287 1.00 0.00 C ATOM 583 O LYS A 43 -1.933 -3.634 6.860 1.00 0.00 O ATOM 584 CB LYS A 43 -2.937 -6.685 7.071 1.00 0.00 C ATOM 585 CG LYS A 43 -3.077 -6.629 8.583 1.00 0.00 C ATOM 586 CD LYS A 43 -4.492 -6.961 9.024 1.00 0.00 C ATOM 587 CE LYS A 43 -4.509 -7.621 10.394 1.00 0.00 C ATOM 588 NZ LYS A 43 -5.711 -8.478 10.583 1.00 0.00 N ATOM 0 H LYS A 43 -0.757 -7.860 6.850 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.797 -5.782 5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.810 -6.217 6.616 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.933 -7.728 6.753 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.378 -7.330 9.040 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.808 -5.634 8.938 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.089 -6.049 9.051 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.956 -7.624 8.294 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.610 -8.225 10.517 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.486 -6.853 11.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.685 -8.909 11.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.569 -7.898 10.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.720 -9.227 9.861 1.00 0.00 H new ATOM 602 N GLU A 44 -0.722 -4.748 8.395 1.00 0.00 N ATOM 603 CA GLU A 44 -0.438 -3.561 9.193 1.00 0.00 C ATOM 604 C GLU A 44 0.443 -2.584 8.419 1.00 0.00 C ATOM 605 O GLU A 44 0.230 -1.373 8.462 1.00 0.00 O ATOM 606 CB GLU A 44 0.246 -3.952 10.504 1.00 0.00 C ATOM 607 CG GLU A 44 -0.710 -4.503 11.549 1.00 0.00 C ATOM 608 CD GLU A 44 -0.068 -4.634 12.916 1.00 0.00 C ATOM 609 OE1 GLU A 44 0.595 -5.662 13.165 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.229 -3.706 13.737 1.00 0.00 O ATOM 0 H GLU A 44 -0.316 -5.609 8.760 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.385 -3.071 9.418 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.012 -4.698 10.296 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.754 -3.079 10.913 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.579 -3.849 11.621 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.071 -5.479 11.226 1.00 0.00 H new ATOM 617 N GLU A 45 1.433 -3.120 7.712 1.00 0.00 N ATOM 618 CA GLU A 45 2.346 -2.296 6.930 1.00 0.00 C ATOM 619 C GLU A 45 1.651 -1.737 5.692 1.00 0.00 C ATOM 620 O GLU A 45 1.835 -0.573 5.335 1.00 0.00 O ATOM 621 CB GLU A 45 3.574 -3.109 6.515 1.00 0.00 C ATOM 622 CG GLU A 45 4.661 -3.155 7.576 1.00 0.00 C ATOM 623 CD GLU A 45 5.630 -1.993 7.469 1.00 0.00 C ATOM 624 OE1 GLU A 45 6.185 -1.784 6.371 1.00 0.00 O ATOM 625 OE2 GLU A 45 5.833 -1.294 8.484 1.00 0.00 O ATOM 0 H GLU A 45 1.623 -4.121 7.665 1.00 0.00 H new ATOM 0 HA GLU A 45 2.665 -1.461 7.554 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.263 -4.127 6.281 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.988 -2.684 5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.200 -3.149 8.564 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.211 -4.092 7.487 1.00 0.00 H new ATOM 632 N CYS A 46 0.851 -2.575 5.041 1.00 0.00 N ATOM 633 CA CYS A 46 0.129 -2.167 3.842 1.00 0.00 C ATOM 634 C CYS A 46 -0.678 -0.898 4.099 1.00 0.00 C ATOM 635 O CYS A 46 -0.858 -0.074 3.203 1.00 0.00 O ATOM 636 CB CYS A 46 -0.799 -3.289 3.373 1.00 0.00 C ATOM 637 SG CYS A 46 0.025 -4.883 3.153 1.00 0.00 S ATOM 0 H CYS A 46 0.686 -3.541 5.324 1.00 0.00 H new ATOM 0 HA CYS A 46 0.860 -1.960 3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.605 -3.406 4.097 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.258 -2.996 2.429 1.00 0.00 H new ATOM 0 HG CYS A 46 0.621 -5.220 4.258 1.00 0.00 H new ATOM 643 N GLU A 47 -1.163 -0.750 5.328 1.00 0.00 N ATOM 644 CA GLU A 47 -1.953 0.417 5.702 1.00 0.00 C ATOM 645 C GLU A 47 -1.069 1.655 5.827 1.00 0.00 C ATOM 646 O GLU A 47 -1.194 2.603 5.052 1.00 0.00 O ATOM 647 CB GLU A 47 -2.685 0.165 7.021 1.00 0.00 C ATOM 648 CG GLU A 47 -3.104 1.437 7.738 1.00 0.00 C ATOM 649 CD GLU A 47 -3.613 1.174 9.142 1.00 0.00 C ATOM 650 OE1 GLU A 47 -2.854 0.597 9.949 1.00 0.00 O ATOM 651 OE2 GLU A 47 -4.769 1.546 9.434 1.00 0.00 O ATOM 0 H GLU A 47 -1.023 -1.423 6.081 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.687 0.593 4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.570 -0.440 6.825 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.040 -0.417 7.679 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.255 2.120 7.785 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.883 1.936 7.161 1.00 0.00 H new ATOM 658 N LYS A 48 -0.174 1.639 6.810 1.00 0.00 N ATOM 659 CA LYS A 48 0.732 2.758 7.038 1.00 0.00 C ATOM 660 C LYS A 48 1.350 3.234 5.728 1.00 0.00 C ATOM 661 O LYS A 48 1.256 4.410 5.376 1.00 0.00 O ATOM 662 CB LYS A 48 1.836 2.355 8.019 1.00 0.00 C ATOM 663 CG LYS A 48 1.312 1.870 9.359 1.00 0.00 C ATOM 664 CD LYS A 48 0.768 3.017 10.194 1.00 0.00 C ATOM 665 CE LYS A 48 1.887 3.779 10.889 1.00 0.00 C ATOM 666 NZ LYS A 48 2.565 2.948 11.922 1.00 0.00 N ATOM 0 H LYS A 48 -0.057 0.863 7.461 1.00 0.00 H new ATOM 0 HA LYS A 48 0.156 3.578 7.466 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.441 1.568 7.569 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.494 3.208 8.183 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.526 1.132 9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.112 1.370 9.904 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.204 3.698 9.556 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.073 2.629 10.939 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.618 4.106 10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.480 4.677 11.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.053 3.567 12.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.858 2.373 12.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.258 2.322 11.464 1.00 0.00 H new ATOM 680 N HIS A 49 1.983 2.313 5.008 1.00 0.00 N ATOM 681 CA HIS A 49 2.615 2.638 3.734 1.00 0.00 C ATOM 682 C HIS A 49 1.652 3.401 2.829 1.00 0.00 C ATOM 683 O HIS A 49 2.039 4.363 2.165 1.00 0.00 O ATOM 684 CB HIS A 49 3.089 1.364 3.035 1.00 0.00 C ATOM 685 CG HIS A 49 3.748 1.615 1.714 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.058 2.027 1.593 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.270 1.508 0.452 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.358 2.165 0.314 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.290 1.856 -0.400 1.00 0.00 N ATOM 0 H HIS A 49 2.072 1.335 5.285 1.00 0.00 H new ATOM 0 HA HIS A 49 3.477 3.274 3.936 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.788 0.841 3.687 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.236 0.702 2.886 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.696 2.199 2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.273 1.206 0.168 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.314 2.477 -0.081 1.00 0.00 H new ATOM 698 N TYR A 50 0.398 2.965 2.807 1.00 0.00 N ATOM 699 CA TYR A 50 -0.620 3.604 1.981 1.00 0.00 C ATOM 700 C TYR A 50 -0.928 5.010 2.487 1.00 0.00 C ATOM 701 O TYR A 50 -0.705 5.997 1.786 1.00 0.00 O ATOM 702 CB TYR A 50 -1.898 2.764 1.968 1.00 0.00 C ATOM 703 CG TYR A 50 -3.006 3.361 1.129 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.761 4.428 1.600 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.298 2.857 -0.132 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.775 4.976 0.838 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.309 3.399 -0.901 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.044 4.459 -0.412 1.00 0.00 C ATOM 709 OH TYR A 50 -6.053 5.001 -1.175 1.00 0.00 O ATOM 0 H TYR A 50 0.061 2.171 3.352 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.232 3.679 0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.665 1.768 1.591 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.253 2.642 2.991 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.552 4.836 2.578 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.725 2.027 -0.518 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.354 5.804 1.219 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.523 2.995 -1.880 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.111 4.522 -2.028 1.00 0.00 H new ATOM 719 N MET A 51 -1.440 5.093 3.711 1.00 0.00 N ATOM 720 CA MET A 51 -1.777 6.377 4.313 1.00 0.00 C ATOM 721 C MET A 51 -0.538 7.257 4.447 1.00 0.00 C ATOM 722 O MET A 51 -0.642 8.467 4.651 1.00 0.00 O ATOM 723 CB MET A 51 -2.421 6.169 5.685 1.00 0.00 C ATOM 724 CG MET A 51 -3.826 5.595 5.617 1.00 0.00 C ATOM 725 SD MET A 51 -4.857 6.113 7.002 1.00 0.00 S ATOM 726 CE MET A 51 -5.375 7.737 6.450 1.00 0.00 C ATOM 0 H MET A 51 -1.630 4.286 4.305 1.00 0.00 H new ATOM 0 HA MET A 51 -2.489 6.880 3.659 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.793 5.501 6.274 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.453 7.123 6.211 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.296 5.905 4.684 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.769 4.507 5.599 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.021 8.188 7.203 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.498 8.367 6.300 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.921 7.645 5.511 1.00 0.00 H new ATOM 736 N LYS A 52 0.634 6.641 4.333 1.00 0.00 N ATOM 737 CA LYS A 52 1.894 7.367 4.441 1.00 0.00 C ATOM 738 C LYS A 52 2.058 8.346 3.282 1.00 0.00 C ATOM 739 O LYS A 52 2.166 9.555 3.489 1.00 0.00 O ATOM 740 CB LYS A 52 3.070 6.388 4.467 1.00 0.00 C ATOM 741 CG LYS A 52 4.427 7.067 4.435 1.00 0.00 C ATOM 742 CD LYS A 52 5.517 6.163 4.987 1.00 0.00 C ATOM 743 CE LYS A 52 6.634 6.966 5.634 1.00 0.00 C ATOM 744 NZ LYS A 52 7.574 7.525 4.623 1.00 0.00 N ATOM 0 H LYS A 52 0.737 5.640 4.166 1.00 0.00 H new ATOM 0 HA LYS A 52 1.881 7.933 5.373 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.001 5.774 5.365 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.990 5.714 3.614 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.670 7.348 3.410 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.388 7.988 5.017 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.088 5.480 5.720 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.926 5.552 4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.204 7.779 6.219 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.183 6.330 6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.321 8.065 5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.004 6.748 4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.055 8.152 3.976 1.00 0.00 H new