USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 355 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 28 LYS NZ :NH3+ -161:sc= -0.273 (180deg=-0.578) USER MOD Set 1.2: A 56 ASN : amide:sc= -4.43! C(o=-4.7!,f=-7.8!) USER MOD Set 2.1: A 19 MET CE :methyl -137:sc= -0.0353 (180deg=-0.00274) USER MOD Set 2.2: A 42 MET CE :methyl -117:sc= -0.015 (180deg=-0.725) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl -157:sc= 0 (180deg=-0.612) USER MOD Single : A 26 CYS SG : rot 150:sc= -4.3 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -2:sc= 0.298 USER MOD Single : A 35 ASN : amide:sc= -1.1 X(o=-1.1,f=-1.3) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.0182 X(o=-0.018,f=-0.27) USER MOD Single : A 46 MET CE :methyl 172:sc= -0.342 (180deg=-0.422) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -15.1! C(o=-15!,f=-16!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 4.133 12.769 1.415 1.00 0.00 N ATOM 67 CA LEU A 8 3.087 11.775 1.236 1.00 0.00 C ATOM 68 C LEU A 8 1.721 12.453 1.349 1.00 0.00 C ATOM 69 O LEU A 8 1.629 13.610 1.757 1.00 0.00 O ATOM 70 CB LEU A 8 3.280 10.613 2.213 1.00 0.00 C ATOM 71 CG LEU A 8 3.353 9.218 1.590 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.682 9.013 0.860 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.103 8.134 2.640 1.00 0.00 C ATOM 0 HA LEU A 8 3.144 11.336 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.197 10.786 2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.459 10.627 2.930 1.00 0.00 H new ATOM 0 HG LEU A 8 2.560 9.134 0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.708 8.013 0.426 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.780 9.755 0.068 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.506 9.124 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.161 7.152 2.170 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.857 8.206 3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.113 8.270 3.075 1.00 0.00 H new ATOM 85 N ASP A 9 0.692 11.704 0.979 1.00 0.00 N ATOM 86 CA ASP A 9 -0.666 12.219 1.034 1.00 0.00 C ATOM 87 C ASP A 9 -1.607 11.113 1.518 1.00 0.00 C ATOM 88 O ASP A 9 -1.819 10.124 0.818 1.00 0.00 O ATOM 89 CB ASP A 9 -1.140 12.670 -0.349 1.00 0.00 C ATOM 90 CG ASP A 9 -1.691 14.096 -0.410 1.00 0.00 C ATOM 91 OD1 ASP A 9 -1.976 14.641 0.678 1.00 0.00 O ATOM 92 OD2 ASP A 9 -1.814 14.609 -1.544 1.00 0.00 O ATOM 0 H ASP A 9 0.771 10.745 0.640 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.677 13.070 1.715 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.307 12.588 -1.047 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.913 11.983 -0.694 1.00 0.00 H new ATOM 97 N GLU A 10 -2.144 11.318 2.711 1.00 0.00 N ATOM 98 CA GLU A 10 -3.057 10.352 3.297 1.00 0.00 C ATOM 99 C GLU A 10 -4.366 10.310 2.505 1.00 0.00 C ATOM 100 O GLU A 10 -4.943 9.241 2.309 1.00 0.00 O ATOM 101 CB GLU A 10 -3.318 10.667 4.771 1.00 0.00 C ATOM 102 CG GLU A 10 -4.021 12.017 4.927 1.00 0.00 C ATOM 103 CD GLU A 10 -4.411 12.267 6.385 1.00 0.00 C ATOM 104 OE1 GLU A 10 -5.262 11.499 6.884 1.00 0.00 O ATOM 105 OE2 GLU A 10 -3.850 13.220 6.967 1.00 0.00 O ATOM 0 H GLU A 10 -1.964 12.139 3.288 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.593 9.367 3.247 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.931 9.881 5.212 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.374 10.679 5.317 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.364 12.815 4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.912 12.042 4.299 1.00 0.00 H new ATOM 112 N SER A 11 -4.796 11.486 2.072 1.00 0.00 N ATOM 113 CA SER A 11 -6.026 11.597 1.306 1.00 0.00 C ATOM 114 C SER A 11 -6.048 10.545 0.196 1.00 0.00 C ATOM 115 O SER A 11 -7.087 9.945 -0.076 1.00 0.00 O ATOM 116 CB SER A 11 -6.180 12.998 0.712 1.00 0.00 C ATOM 117 OG SER A 11 -7.338 13.664 1.210 1.00 0.00 O ATOM 0 H SER A 11 -4.315 12.370 2.237 1.00 0.00 H new ATOM 0 HA SER A 11 -6.865 11.423 1.980 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.294 13.589 0.943 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.241 12.927 -0.374 1.00 0.00 H new ATOM 0 HG SER A 11 -7.400 14.556 0.809 1.00 0.00 H new ATOM 123 N VAL A 12 -4.888 10.352 -0.416 1.00 0.00 N ATOM 124 CA VAL A 12 -4.761 9.382 -1.491 1.00 0.00 C ATOM 125 C VAL A 12 -4.908 7.971 -0.919 1.00 0.00 C ATOM 126 O VAL A 12 -5.618 7.139 -1.483 1.00 0.00 O ATOM 127 CB VAL A 12 -3.439 9.593 -2.232 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.144 8.421 -3.170 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.444 10.919 -2.995 1.00 0.00 C ATOM 0 H VAL A 12 -4.028 10.851 -0.188 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.555 9.519 -2.225 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.642 9.637 -1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.199 8.596 -3.685 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.077 7.500 -2.591 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.945 8.331 -3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.493 11.044 -3.513 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.256 10.917 -3.722 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.587 11.742 -2.294 1.00 0.00 H new ATOM 139 N ILE A 13 -4.226 7.744 0.194 1.00 0.00 N ATOM 140 CA ILE A 13 -4.271 6.448 0.848 1.00 0.00 C ATOM 141 C ILE A 13 -5.721 6.110 1.202 1.00 0.00 C ATOM 142 O ILE A 13 -6.215 5.038 0.856 1.00 0.00 O ATOM 143 CB ILE A 13 -3.323 6.420 2.049 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.876 6.656 1.610 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.477 5.120 2.840 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.098 7.427 2.679 1.00 0.00 C ATOM 0 H ILE A 13 -3.639 8.436 0.659 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.917 5.669 0.173 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.595 7.237 2.718 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.389 5.699 1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.863 7.213 0.673 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.792 5.127 3.688 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.501 5.034 3.202 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.248 4.272 2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.073 7.582 2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.574 8.393 2.849 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.093 6.856 3.608 1.00 0.00 H new ATOM 158 N ILE A 14 -6.362 7.046 1.887 1.00 0.00 N ATOM 159 CA ILE A 14 -7.746 6.861 2.292 1.00 0.00 C ATOM 160 C ILE A 14 -8.557 6.351 1.099 1.00 0.00 C ATOM 161 O ILE A 14 -9.221 5.319 1.191 1.00 0.00 O ATOM 162 CB ILE A 14 -8.300 8.147 2.908 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.856 8.293 4.365 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.822 8.212 2.764 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.650 9.227 4.479 1.00 0.00 C ATOM 0 H ILE A 14 -5.949 7.934 2.172 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.817 6.105 3.074 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.888 8.994 2.359 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.680 8.682 4.963 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.602 7.314 4.772 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.191 9.136 3.210 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.089 8.187 1.707 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.272 7.359 3.272 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.354 9.314 5.525 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.820 8.822 3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.915 10.212 4.094 1.00 0.00 H new ATOM 177 N GLN A 15 -8.477 7.097 0.007 1.00 0.00 N ATOM 178 CA GLN A 15 -9.196 6.733 -1.202 1.00 0.00 C ATOM 179 C GLN A 15 -8.964 5.258 -1.534 1.00 0.00 C ATOM 180 O GLN A 15 -9.916 4.491 -1.669 1.00 0.00 O ATOM 181 CB GLN A 15 -8.788 7.629 -2.373 1.00 0.00 C ATOM 182 CG GLN A 15 -9.002 9.106 -2.033 1.00 0.00 C ATOM 183 CD GLN A 15 -9.947 9.768 -3.037 1.00 0.00 C ATOM 184 OE1 GLN A 15 -11.073 10.122 -2.728 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.428 9.917 -4.253 1.00 0.00 N ATOM 0 H GLN A 15 -7.925 7.952 -0.066 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.261 6.882 -1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.740 7.457 -2.620 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.371 7.367 -3.256 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.413 9.196 -1.028 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.044 9.625 -2.033 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.478 9.598 -4.445 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.980 10.350 -4.994 1.00 0.00 H new ATOM 194 N LEU A 16 -7.692 4.905 -1.657 1.00 0.00 N ATOM 195 CA LEU A 16 -7.323 3.535 -1.970 1.00 0.00 C ATOM 196 C LEU A 16 -7.970 2.591 -0.955 1.00 0.00 C ATOM 197 O LEU A 16 -8.591 1.599 -1.333 1.00 0.00 O ATOM 198 CB LEU A 16 -5.802 3.397 -2.056 1.00 0.00 C ATOM 199 CG LEU A 16 -5.100 4.311 -3.062 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.622 4.484 -2.708 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.291 3.801 -4.492 1.00 0.00 C ATOM 0 H LEU A 16 -6.905 5.544 -1.546 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.702 3.254 -2.952 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.384 3.589 -1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.565 2.363 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.561 5.297 -3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.147 5.138 -3.439 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.535 4.926 -1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.129 3.512 -2.717 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.782 4.469 -5.187 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.873 2.798 -4.580 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.355 3.772 -4.729 1.00 0.00 H new ATOM 213 N VAL A 17 -7.804 2.934 0.314 1.00 0.00 N ATOM 214 CA VAL A 17 -8.364 2.130 1.386 1.00 0.00 C ATOM 215 C VAL A 17 -9.880 2.029 1.204 1.00 0.00 C ATOM 216 O VAL A 17 -10.462 0.964 1.400 1.00 0.00 O ATOM 217 CB VAL A 17 -7.963 2.714 2.743 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.709 2.017 3.882 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.449 2.633 2.948 1.00 0.00 C ATOM 0 H VAL A 17 -7.289 3.758 0.624 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.964 1.117 1.352 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.247 3.766 2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.406 2.451 4.835 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.783 2.149 3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.471 0.953 3.876 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.190 3.054 3.919 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.132 1.591 2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.945 3.196 2.162 1.00 0.00 H new ATOM 229 N GLU A 18 -10.475 3.152 0.830 1.00 0.00 N ATOM 230 CA GLU A 18 -11.911 3.204 0.619 1.00 0.00 C ATOM 231 C GLU A 18 -12.342 2.118 -0.370 1.00 0.00 C ATOM 232 O GLU A 18 -13.406 1.520 -0.217 1.00 0.00 O ATOM 233 CB GLU A 18 -12.345 4.589 0.135 1.00 0.00 C ATOM 234 CG GLU A 18 -13.316 5.236 1.125 1.00 0.00 C ATOM 235 CD GLU A 18 -14.166 6.307 0.438 1.00 0.00 C ATOM 236 OE1 GLU A 18 -15.212 5.924 -0.129 1.00 0.00 O ATOM 237 OE2 GLU A 18 -13.750 7.484 0.496 1.00 0.00 O ATOM 0 H GLU A 18 -9.988 4.033 0.668 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.405 3.017 1.572 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.469 5.226 0.010 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.819 4.504 -0.843 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.964 4.473 1.556 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.758 5.682 1.948 1.00 0.00 H new ATOM 244 N MET A 19 -11.492 1.896 -1.362 1.00 0.00 N ATOM 245 CA MET A 19 -11.771 0.892 -2.376 1.00 0.00 C ATOM 246 C MET A 19 -11.758 -0.514 -1.773 1.00 0.00 C ATOM 247 O MET A 19 -12.200 -1.470 -2.409 1.00 0.00 O ATOM 248 CB MET A 19 -10.722 0.982 -3.486 1.00 0.00 C ATOM 249 CG MET A 19 -10.774 2.344 -4.180 1.00 0.00 C ATOM 250 SD MET A 19 -10.175 2.198 -5.855 1.00 0.00 S ATOM 251 CE MET A 19 -9.395 3.793 -6.046 1.00 0.00 C ATOM 0 H MET A 19 -10.610 2.394 -1.486 1.00 0.00 H new ATOM 0 HA MET A 19 -12.763 1.082 -2.786 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.729 0.821 -3.067 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.891 0.191 -4.216 1.00 0.00 H new ATOM 0 HG2 MET A 19 -11.797 2.722 -4.182 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.169 3.065 -3.630 1.00 0.00 H new ATOM 0 HE1 MET A 19 -9.641 4.203 -7.026 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.753 4.469 -5.269 1.00 0.00 H new ATOM 0 HE3 MET A 19 -8.314 3.682 -5.960 1.00 0.00 H new ATOM 261 N GLY A 20 -11.248 -0.596 -0.553 1.00 0.00 N ATOM 262 CA GLY A 20 -11.171 -1.869 0.142 1.00 0.00 C ATOM 263 C GLY A 20 -9.740 -2.408 0.144 1.00 0.00 C ATOM 264 O GLY A 20 -9.526 -3.615 0.040 1.00 0.00 O ATOM 0 H GLY A 20 -10.884 0.199 -0.028 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.519 -1.749 1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.834 -2.589 -0.337 1.00 0.00 H new ATOM 268 N PHE A 21 -8.795 -1.487 0.265 1.00 0.00 N ATOM 269 CA PHE A 21 -7.389 -1.854 0.282 1.00 0.00 C ATOM 270 C PHE A 21 -6.774 -1.604 1.660 1.00 0.00 C ATOM 271 O PHE A 21 -7.272 -0.781 2.426 1.00 0.00 O ATOM 272 CB PHE A 21 -6.683 -0.970 -0.748 1.00 0.00 C ATOM 273 CG PHE A 21 -6.847 -1.444 -2.193 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.551 -2.730 -2.524 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.288 -0.581 -3.146 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.703 -3.170 -3.865 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.440 -1.022 -4.488 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.144 -2.307 -4.819 1.00 0.00 C ATOM 0 H PHE A 21 -8.976 -0.487 0.352 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.278 -2.914 0.052 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.068 0.046 -0.664 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.620 -0.929 -0.509 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.201 -3.416 -1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.523 0.440 -2.883 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.468 -4.191 -4.128 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.791 -0.336 -5.245 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.259 -2.642 -5.839 1.00 0.00 H new ATOM 288 N PRO A 22 -5.670 -2.347 1.940 1.00 0.00 N ATOM 289 CA PRO A 22 -4.981 -2.214 3.213 1.00 0.00 C ATOM 290 C PRO A 22 -4.164 -0.921 3.261 1.00 0.00 C ATOM 291 O PRO A 22 -3.327 -0.679 2.394 1.00 0.00 O ATOM 292 CB PRO A 22 -4.123 -3.463 3.328 1.00 0.00 C ATOM 293 CG PRO A 22 -4.006 -4.020 1.918 1.00 0.00 C ATOM 294 CD PRO A 22 -5.051 -3.331 1.057 1.00 0.00 C ATOM 0 HA PRO A 22 -5.667 -2.139 4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.141 -3.226 3.737 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.580 -4.191 3.999 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.007 -3.844 1.520 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.163 -5.099 1.919 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.596 -2.853 0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.786 -4.043 0.681 1.00 0.00 H new ATOM 302 N MET A 23 -4.438 -0.125 4.284 1.00 0.00 N ATOM 303 CA MET A 23 -3.739 1.138 4.457 1.00 0.00 C ATOM 304 C MET A 23 -2.228 0.954 4.298 1.00 0.00 C ATOM 305 O MET A 23 -1.616 1.553 3.414 1.00 0.00 O ATOM 306 CB MET A 23 -4.041 1.702 5.846 1.00 0.00 C ATOM 307 CG MET A 23 -4.082 3.232 5.820 1.00 0.00 C ATOM 308 SD MET A 23 -5.619 3.814 6.514 1.00 0.00 S ATOM 309 CE MET A 23 -5.566 5.521 5.998 1.00 0.00 C ATOM 0 H MET A 23 -5.134 -0.330 5.001 1.00 0.00 H new ATOM 0 HA MET A 23 -4.085 1.832 3.690 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.997 1.315 6.200 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.281 1.367 6.552 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.242 3.636 6.385 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.978 3.589 4.796 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.197 6.119 6.655 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.540 5.885 6.050 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.928 5.603 4.973 1.00 0.00 H new ATOM 319 N ASP A 24 -1.670 0.124 5.167 1.00 0.00 N ATOM 320 CA ASP A 24 -0.243 -0.145 5.133 1.00 0.00 C ATOM 321 C ASP A 24 0.215 -0.269 3.679 1.00 0.00 C ATOM 322 O ASP A 24 1.121 0.441 3.247 1.00 0.00 O ATOM 323 CB ASP A 24 0.086 -1.459 5.846 1.00 0.00 C ATOM 324 CG ASP A 24 0.491 -1.314 7.315 1.00 0.00 C ATOM 325 OD1 ASP A 24 1.421 -0.519 7.572 1.00 0.00 O ATOM 326 OD2 ASP A 24 -0.140 -2.001 8.147 1.00 0.00 O ATOM 0 H ASP A 24 -2.180 -0.371 5.899 1.00 0.00 H new ATOM 0 HA ASP A 24 0.267 0.677 5.636 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.783 -2.114 5.787 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.895 -1.954 5.309 1.00 0.00 H new ATOM 331 N ALA A 25 -0.433 -1.177 2.963 1.00 0.00 N ATOM 332 CA ALA A 25 -0.104 -1.403 1.566 1.00 0.00 C ATOM 333 C ALA A 25 -0.330 -0.112 0.778 1.00 0.00 C ATOM 334 O ALA A 25 0.509 0.281 -0.031 1.00 0.00 O ATOM 335 CB ALA A 25 -0.937 -2.568 1.028 1.00 0.00 C ATOM 0 H ALA A 25 -1.184 -1.765 3.325 1.00 0.00 H new ATOM 0 HA ALA A 25 0.946 -1.675 1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.691 -2.738 -0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.718 -3.468 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.997 -2.329 1.117 1.00 0.00 H new ATOM 341 N CYS A 26 -1.468 0.514 1.042 1.00 0.00 N ATOM 342 CA CYS A 26 -1.815 1.753 0.368 1.00 0.00 C ATOM 343 C CYS A 26 -0.693 2.764 0.613 1.00 0.00 C ATOM 344 O CYS A 26 -0.416 3.609 -0.237 1.00 0.00 O ATOM 345 CB CYS A 26 -3.174 2.286 0.826 1.00 0.00 C ATOM 346 SG CYS A 26 -4.519 1.371 -0.011 1.00 0.00 S ATOM 0 H CYS A 26 -2.162 0.186 1.714 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.912 1.572 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.270 2.181 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.251 3.350 0.601 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.563 1.330 0.763 1.00 0.00 H new ATOM 352 N ARG A 27 -0.077 2.645 1.780 1.00 0.00 N ATOM 353 CA ARG A 27 1.008 3.538 2.149 1.00 0.00 C ATOM 354 C ARG A 27 2.303 3.116 1.450 1.00 0.00 C ATOM 355 O ARG A 27 3.222 3.919 1.303 1.00 0.00 O ATOM 356 CB ARG A 27 1.231 3.539 3.663 1.00 0.00 C ATOM 357 CG ARG A 27 0.455 4.676 4.330 1.00 0.00 C ATOM 358 CD ARG A 27 0.324 4.442 5.836 1.00 0.00 C ATOM 359 NE ARG A 27 1.274 5.310 6.568 1.00 0.00 N ATOM 360 CZ ARG A 27 1.278 5.464 7.899 1.00 0.00 C ATOM 361 NH1 ARG A 27 0.384 4.810 8.652 1.00 0.00 N ATOM 362 NH2 ARG A 27 2.177 6.273 8.476 1.00 0.00 N ATOM 0 H ARG A 27 -0.309 1.943 2.483 1.00 0.00 H new ATOM 0 HA ARG A 27 0.731 4.544 1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.915 2.584 4.081 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.294 3.645 3.878 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.963 5.623 4.149 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.536 4.755 3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.696 4.653 6.158 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.522 3.396 6.068 1.00 0.00 H new ATOM 0 HE ARG A 27 1.969 5.823 6.025 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.300 4.194 8.212 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.387 4.927 9.665 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.857 6.771 7.902 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.181 6.391 9.489 1.00 0.00 H new ATOM 376 N LYS A 28 2.333 1.857 1.039 1.00 0.00 N ATOM 377 CA LYS A 28 3.499 1.319 0.360 1.00 0.00 C ATOM 378 C LYS A 28 3.546 1.862 -1.070 1.00 0.00 C ATOM 379 O LYS A 28 4.578 2.363 -1.513 1.00 0.00 O ATOM 380 CB LYS A 28 3.508 -0.209 0.439 1.00 0.00 C ATOM 381 CG LYS A 28 3.983 -0.685 1.813 1.00 0.00 C ATOM 382 CD LYS A 28 4.569 -2.096 1.732 1.00 0.00 C ATOM 383 CE LYS A 28 3.574 -3.067 1.092 1.00 0.00 C ATOM 384 NZ LYS A 28 4.122 -3.613 -0.169 1.00 0.00 N ATOM 0 H LYS A 28 1.568 1.194 1.163 1.00 0.00 H new ATOM 0 HA LYS A 28 4.413 1.645 0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.507 -0.593 0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.161 -0.613 -0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.734 0.003 2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.149 -0.674 2.514 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.491 -2.078 1.150 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.830 -2.443 2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.355 -3.881 1.783 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.632 -2.555 0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.347 -3.999 -0.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.601 -2.855 -0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.803 -4.369 0.047 1.00 0.00 H new ATOM 398 N ALA A 29 2.417 1.742 -1.752 1.00 0.00 N ATOM 399 CA ALA A 29 2.316 2.215 -3.122 1.00 0.00 C ATOM 400 C ALA A 29 2.742 3.683 -3.183 1.00 0.00 C ATOM 401 O ALA A 29 3.781 4.009 -3.754 1.00 0.00 O ATOM 402 CB ALA A 29 0.891 1.999 -3.634 1.00 0.00 C ATOM 0 H ALA A 29 1.564 1.324 -1.381 1.00 0.00 H new ATOM 0 HA ALA A 29 2.984 1.651 -3.773 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.816 2.354 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.649 0.937 -3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.191 2.552 -3.007 1.00 0.00 H new ATOM 408 N VAL A 30 1.916 4.531 -2.587 1.00 0.00 N ATOM 409 CA VAL A 30 2.193 5.957 -2.567 1.00 0.00 C ATOM 410 C VAL A 30 3.685 6.178 -2.312 1.00 0.00 C ATOM 411 O VAL A 30 4.367 6.820 -3.109 1.00 0.00 O ATOM 412 CB VAL A 30 1.301 6.649 -1.534 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.737 8.099 -1.318 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.171 6.574 -1.944 1.00 0.00 C ATOM 0 H VAL A 30 1.055 4.257 -2.114 1.00 0.00 H new ATOM 0 HA VAL A 30 1.958 6.406 -3.532 1.00 0.00 H new ATOM 0 HB VAL A 30 1.412 6.121 -0.587 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.087 8.568 -0.579 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.767 8.120 -0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.669 8.644 -2.260 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.784 7.073 -1.193 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.306 7.065 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.474 5.530 -2.024 1.00 0.00 H new ATOM 424 N TYR A 31 4.150 5.633 -1.197 1.00 0.00 N ATOM 425 CA TYR A 31 5.548 5.763 -0.826 1.00 0.00 C ATOM 426 C TYR A 31 6.462 5.434 -2.009 1.00 0.00 C ATOM 427 O TYR A 31 7.135 6.314 -2.542 1.00 0.00 O ATOM 428 CB TYR A 31 5.787 4.741 0.287 1.00 0.00 C ATOM 429 CG TYR A 31 7.243 4.651 0.748 1.00 0.00 C ATOM 430 CD1 TYR A 31 7.885 5.774 1.230 1.00 0.00 C ATOM 431 CD2 TYR A 31 7.914 3.447 0.683 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.255 5.689 1.664 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.285 3.363 1.117 1.00 0.00 C ATOM 434 CZ TYR A 31 9.887 4.488 1.586 1.00 0.00 C ATOM 435 OH TYR A 31 11.182 4.408 1.996 1.00 0.00 O ATOM 0 H TYR A 31 3.582 5.100 -0.538 1.00 0.00 H new ATOM 0 HA TYR A 31 5.768 6.783 -0.511 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.161 4.997 1.142 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.465 3.759 -0.060 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.360 6.716 1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.412 2.568 0.307 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.769 6.560 2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.822 2.427 1.071 1.00 0.00 H new ATOM 0 HH TYR A 31 11.504 3.489 1.884 1.00 0.00 H new ATOM 445 N TYR A 32 6.456 4.163 -2.384 1.00 0.00 N ATOM 446 CA TYR A 32 7.275 3.706 -3.493 1.00 0.00 C ATOM 447 C TYR A 32 7.107 4.618 -4.710 1.00 0.00 C ATOM 448 O TYR A 32 8.070 4.883 -5.429 1.00 0.00 O ATOM 449 CB TYR A 32 6.766 2.307 -3.845 1.00 0.00 C ATOM 450 CG TYR A 32 7.195 1.221 -2.857 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.525 1.089 -2.511 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.253 0.374 -2.310 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.929 0.068 -1.580 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.657 -0.647 -1.379 1.00 0.00 C ATOM 455 CZ TYR A 32 7.975 -0.750 -1.060 1.00 0.00 C ATOM 456 OH TYR A 32 8.357 -1.715 -0.181 1.00 0.00 O ATOM 0 H TYR A 32 5.896 3.435 -1.939 1.00 0.00 H new ATOM 0 HA TYR A 32 8.330 3.710 -3.218 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.677 2.330 -3.894 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.124 2.041 -4.839 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.263 1.752 -2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.212 0.477 -2.580 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.966 -0.046 -1.301 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.930 -1.316 -0.944 1.00 0.00 H new ATOM 0 HH TYR A 32 7.571 -2.223 0.109 1.00 0.00 H new ATOM 466 N THR A 33 5.878 5.074 -4.904 1.00 0.00 N ATOM 467 CA THR A 33 5.572 5.950 -6.021 1.00 0.00 C ATOM 468 C THR A 33 5.746 7.415 -5.613 1.00 0.00 C ATOM 469 O THR A 33 5.145 8.305 -6.213 1.00 0.00 O ATOM 470 CB THR A 33 4.161 5.619 -6.510 1.00 0.00 C ATOM 471 OG1 THR A 33 3.311 6.115 -5.479 1.00 0.00 O ATOM 472 CG2 THR A 33 3.886 4.114 -6.527 1.00 0.00 C ATOM 0 H THR A 33 5.082 4.853 -4.306 1.00 0.00 H new ATOM 0 HA THR A 33 6.263 5.791 -6.849 1.00 0.00 H new ATOM 0 HB THR A 33 4.019 6.026 -7.511 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.857 6.486 -4.755 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.871 3.934 -6.882 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.596 3.622 -7.192 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.995 3.713 -5.519 1.00 0.00 H new ATOM 480 N GLY A 34 6.571 7.619 -4.597 1.00 0.00 N ATOM 481 CA GLY A 34 6.831 8.960 -4.102 1.00 0.00 C ATOM 482 C GLY A 34 5.567 9.820 -4.158 1.00 0.00 C ATOM 483 O GLY A 34 5.642 11.025 -4.390 1.00 0.00 O ATOM 0 H GLY A 34 7.068 6.878 -4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.195 8.908 -3.076 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.618 9.425 -4.696 1.00 0.00 H new ATOM 487 N ASN A 35 4.435 9.166 -3.940 1.00 0.00 N ATOM 488 CA ASN A 35 3.156 9.856 -3.963 1.00 0.00 C ATOM 489 C ASN A 35 3.083 10.744 -5.206 1.00 0.00 C ATOM 490 O ASN A 35 3.440 11.920 -5.155 1.00 0.00 O ATOM 491 CB ASN A 35 2.991 10.750 -2.732 1.00 0.00 C ATOM 492 CG ASN A 35 1.764 11.653 -2.871 1.00 0.00 C ATOM 493 OD1 ASN A 35 0.807 11.342 -3.562 1.00 0.00 O ATOM 494 ND2 ASN A 35 1.844 12.785 -2.178 1.00 0.00 N ATOM 0 H ASN A 35 4.377 8.166 -3.747 1.00 0.00 H new ATOM 0 HA ASN A 35 2.367 9.104 -3.971 1.00 0.00 H new ATOM 0 HB2 ASN A 35 2.893 10.132 -1.840 1.00 0.00 H new ATOM 0 HB3 ASN A 35 3.884 11.361 -2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.075 13.455 -2.205 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.674 12.983 -1.620 1.00 0.00 H new ATOM 501 N SER A 36 2.617 10.148 -6.293 1.00 0.00 N ATOM 502 CA SER A 36 2.492 10.870 -7.548 1.00 0.00 C ATOM 503 C SER A 36 1.098 10.653 -8.140 1.00 0.00 C ATOM 504 O SER A 36 0.965 10.173 -9.265 1.00 0.00 O ATOM 505 CB SER A 36 3.566 10.432 -8.545 1.00 0.00 C ATOM 506 OG SER A 36 4.683 11.317 -8.551 1.00 0.00 O ATOM 0 H SER A 36 2.321 9.173 -6.331 1.00 0.00 H new ATOM 0 HA SER A 36 2.633 11.932 -7.347 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.902 9.426 -8.296 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.135 10.386 -9.545 1.00 0.00 H new ATOM 0 HG SER A 36 5.347 11.002 -9.199 1.00 0.00 H new ATOM 512 N GLY A 37 0.094 11.018 -7.356 1.00 0.00 N ATOM 513 CA GLY A 37 -1.285 10.869 -7.789 1.00 0.00 C ATOM 514 C GLY A 37 -1.846 9.508 -7.375 1.00 0.00 C ATOM 515 O GLY A 37 -1.092 8.606 -7.011 1.00 0.00 O ATOM 0 H GLY A 37 0.208 11.416 -6.424 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.893 11.664 -7.357 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.343 10.976 -8.872 1.00 0.00 H new ATOM 519 N ALA A 38 -3.165 9.401 -7.444 1.00 0.00 N ATOM 520 CA ALA A 38 -3.836 8.164 -7.081 1.00 0.00 C ATOM 521 C ALA A 38 -3.680 7.151 -8.217 1.00 0.00 C ATOM 522 O ALA A 38 -3.202 6.038 -8.000 1.00 0.00 O ATOM 523 CB ALA A 38 -5.302 8.454 -6.756 1.00 0.00 C ATOM 0 H ALA A 38 -3.787 10.151 -7.746 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.384 7.731 -6.189 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.805 7.526 -6.484 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.358 9.155 -5.923 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.789 8.888 -7.629 1.00 0.00 H new ATOM 529 N GLU A 39 -4.091 7.573 -9.403 1.00 0.00 N ATOM 530 CA GLU A 39 -4.003 6.717 -10.574 1.00 0.00 C ATOM 531 C GLU A 39 -2.645 6.014 -10.616 1.00 0.00 C ATOM 532 O GLU A 39 -2.576 4.787 -10.564 1.00 0.00 O ATOM 533 CB GLU A 39 -4.247 7.516 -11.857 1.00 0.00 C ATOM 534 CG GLU A 39 -5.669 7.295 -12.378 1.00 0.00 C ATOM 535 CD GLU A 39 -6.250 8.589 -12.950 1.00 0.00 C ATOM 536 OE1 GLU A 39 -5.591 9.160 -13.846 1.00 0.00 O ATOM 537 OE2 GLU A 39 -7.340 8.979 -12.478 1.00 0.00 O ATOM 0 H GLU A 39 -4.486 8.497 -9.579 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.782 5.957 -10.504 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.087 8.577 -11.665 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.526 7.217 -12.618 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.662 6.524 -13.148 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.304 6.933 -11.570 1.00 0.00 H new ATOM 544 N ALA A 40 -1.599 6.821 -10.711 1.00 0.00 N ATOM 545 CA ALA A 40 -0.247 6.291 -10.760 1.00 0.00 C ATOM 546 C ALA A 40 -0.064 5.266 -9.639 1.00 0.00 C ATOM 547 O ALA A 40 0.084 4.074 -9.901 1.00 0.00 O ATOM 548 CB ALA A 40 0.757 7.442 -10.668 1.00 0.00 C ATOM 0 H ALA A 40 -1.660 7.838 -10.755 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.070 5.779 -11.706 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.771 7.044 -10.705 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.605 8.125 -11.504 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.611 7.978 -9.730 1.00 0.00 H new ATOM 554 N ALA A 41 -0.080 5.769 -8.413 1.00 0.00 N ATOM 555 CA ALA A 41 0.082 4.912 -7.251 1.00 0.00 C ATOM 556 C ALA A 41 -0.733 3.632 -7.448 1.00 0.00 C ATOM 557 O ALA A 41 -0.195 2.530 -7.356 1.00 0.00 O ATOM 558 CB ALA A 41 -0.330 5.677 -5.991 1.00 0.00 C ATOM 0 H ALA A 41 -0.203 6.759 -8.199 1.00 0.00 H new ATOM 0 HA ALA A 41 1.126 4.623 -7.131 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.209 5.034 -5.119 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.298 6.561 -5.880 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.373 5.981 -6.075 1.00 0.00 H new ATOM 564 N MET A 42 -2.016 3.821 -7.716 1.00 0.00 N ATOM 565 CA MET A 42 -2.911 2.696 -7.927 1.00 0.00 C ATOM 566 C MET A 42 -2.212 1.579 -8.706 1.00 0.00 C ATOM 567 O MET A 42 -2.139 0.444 -8.239 1.00 0.00 O ATOM 568 CB MET A 42 -4.146 3.162 -8.700 1.00 0.00 C ATOM 569 CG MET A 42 -5.426 2.879 -7.912 1.00 0.00 C ATOM 570 SD MET A 42 -6.813 2.748 -9.027 1.00 0.00 S ATOM 571 CE MET A 42 -7.221 4.476 -9.217 1.00 0.00 C ATOM 0 H MET A 42 -2.458 4.737 -7.792 1.00 0.00 H new ATOM 0 HA MET A 42 -3.208 2.305 -6.954 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.070 4.230 -8.905 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.189 2.655 -9.664 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.317 1.955 -7.344 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.603 3.677 -7.191 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.223 4.658 -8.828 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.502 5.082 -8.666 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.188 4.744 -10.273 1.00 0.00 H new ATOM 581 N ASN A 43 -1.716 1.941 -9.880 1.00 0.00 N ATOM 582 CA ASN A 43 -1.026 0.985 -10.729 1.00 0.00 C ATOM 583 C ASN A 43 -0.133 0.094 -9.863 1.00 0.00 C ATOM 584 O ASN A 43 -0.236 -1.131 -9.915 1.00 0.00 O ATOM 585 CB ASN A 43 -0.137 1.695 -11.750 1.00 0.00 C ATOM 586 CG ASN A 43 -0.351 1.125 -13.154 1.00 0.00 C ATOM 587 OD1 ASN A 43 -0.576 -0.059 -13.344 1.00 0.00 O ATOM 588 ND2 ASN A 43 -0.268 2.031 -14.124 1.00 0.00 N ATOM 0 H ASN A 43 -1.778 2.884 -10.263 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.778 0.397 -11.255 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.358 2.762 -11.750 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.909 1.586 -11.465 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.395 1.750 -15.096 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.077 3.007 -13.896 1.00 0.00 H new ATOM 595 N TRP A 44 0.723 0.743 -9.088 1.00 0.00 N ATOM 596 CA TRP A 44 1.634 0.025 -8.213 1.00 0.00 C ATOM 597 C TRP A 44 0.815 -0.984 -7.405 1.00 0.00 C ATOM 598 O TRP A 44 1.192 -2.150 -7.298 1.00 0.00 O ATOM 599 CB TRP A 44 2.426 0.993 -7.332 1.00 0.00 C ATOM 600 CG TRP A 44 3.409 0.308 -6.381 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.737 0.190 -6.512 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.085 -0.354 -5.140 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.291 -0.496 -5.450 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.254 -0.837 -4.590 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.845 -0.537 -4.503 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.299 -1.536 -3.377 1.00 0.00 C ATOM 607 CZ3 TRP A 44 1.906 -1.237 -3.293 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.075 -1.731 -2.725 1.00 0.00 C ATOM 0 H TRP A 44 0.805 1.759 -9.048 1.00 0.00 H new ATOM 0 HA TRP A 44 2.380 -0.517 -8.794 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.976 1.683 -7.972 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.727 1.590 -6.747 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.303 0.582 -7.344 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.279 -0.713 -5.320 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.918 -0.166 -4.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.228 -1.905 -2.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.980 -1.405 -2.763 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.039 -2.263 -1.786 1.00 0.00 H new ATOM 619 N VAL A 45 -0.289 -0.499 -6.857 1.00 0.00 N ATOM 620 CA VAL A 45 -1.164 -1.345 -6.062 1.00 0.00 C ATOM 621 C VAL A 45 -1.706 -2.476 -6.937 1.00 0.00 C ATOM 622 O VAL A 45 -1.800 -3.619 -6.492 1.00 0.00 O ATOM 623 CB VAL A 45 -2.269 -0.500 -5.424 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.205 -1.369 -4.581 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.677 0.637 -4.589 1.00 0.00 C ATOM 0 H VAL A 45 -0.598 0.469 -6.947 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.611 -1.805 -5.243 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.857 -0.055 -6.227 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.981 -0.745 -4.139 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.666 -2.127 -5.214 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.635 -1.855 -3.789 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.484 1.222 -4.147 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.054 0.221 -3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.071 1.280 -5.227 1.00 0.00 H new ATOM 635 N MET A 46 -2.047 -2.119 -8.166 1.00 0.00 N ATOM 636 CA MET A 46 -2.577 -3.090 -9.108 1.00 0.00 C ATOM 637 C MET A 46 -1.528 -4.148 -9.453 1.00 0.00 C ATOM 638 O MET A 46 -1.870 -5.268 -9.829 1.00 0.00 O ATOM 639 CB MET A 46 -3.020 -2.374 -10.385 1.00 0.00 C ATOM 640 CG MET A 46 -4.094 -1.327 -10.083 1.00 0.00 C ATOM 641 SD MET A 46 -5.464 -2.086 -9.227 1.00 0.00 S ATOM 642 CE MET A 46 -5.713 -0.895 -7.922 1.00 0.00 C ATOM 0 H MET A 46 -1.967 -1.170 -8.532 1.00 0.00 H new ATOM 0 HA MET A 46 -3.430 -3.588 -8.646 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.161 -1.894 -10.854 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.407 -3.102 -11.098 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.673 -0.527 -9.474 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.441 -0.872 -11.011 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.623 -1.140 -7.375 1.00 0.00 H new ATOM 0 HE2 MET A 46 -4.863 -0.919 -7.241 1.00 0.00 H new ATOM 0 HE3 MET A 46 -5.805 0.102 -8.352 1.00 0.00 H new ATOM 652 N SER A 47 -0.270 -3.756 -9.313 1.00 0.00 N ATOM 653 CA SER A 47 0.832 -4.657 -9.606 1.00 0.00 C ATOM 654 C SER A 47 1.221 -5.434 -8.347 1.00 0.00 C ATOM 655 O SER A 47 1.836 -6.496 -8.434 1.00 0.00 O ATOM 656 CB SER A 47 2.039 -3.891 -10.151 1.00 0.00 C ATOM 657 OG SER A 47 2.032 -3.826 -11.574 1.00 0.00 O ATOM 0 H SER A 47 0.011 -2.826 -9.001 1.00 0.00 H new ATOM 0 HA SER A 47 0.505 -5.360 -10.373 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.042 -2.881 -9.742 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.957 -4.374 -9.815 1.00 0.00 H new ATOM 0 HG SER A 47 2.817 -3.328 -11.883 1.00 0.00 H new ATOM 663 N HIS A 48 0.846 -4.875 -7.205 1.00 0.00 N ATOM 664 CA HIS A 48 1.147 -5.503 -5.930 1.00 0.00 C ATOM 665 C HIS A 48 -0.016 -6.406 -5.515 1.00 0.00 C ATOM 666 O HIS A 48 0.172 -7.599 -5.283 1.00 0.00 O ATOM 667 CB HIS A 48 1.487 -4.450 -4.873 1.00 0.00 C ATOM 668 CG HIS A 48 2.960 -4.128 -4.778 1.00 0.00 C ATOM 669 ND1 HIS A 48 3.750 -4.540 -3.720 1.00 0.00 N ATOM 670 CD2 HIS A 48 3.776 -3.432 -5.621 1.00 0.00 C ATOM 671 CE1 HIS A 48 4.985 -4.105 -3.926 1.00 0.00 C ATOM 672 NE2 HIS A 48 4.998 -3.418 -5.104 1.00 0.00 N ATOM 0 H HIS A 48 0.336 -3.994 -7.137 1.00 0.00 H new ATOM 0 HA HIS A 48 2.031 -6.132 -6.030 1.00 0.00 H new ATOM 0 HB2 HIS A 48 0.939 -3.535 -5.097 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.139 -4.800 -3.901 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.478 -2.971 -6.551 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.832 -4.266 -3.275 1.00 0.00 H new ATOM 0 HE2 HIS A 48 5.813 -2.967 -5.519 1.00 0.00 H new ATOM 680 N MET A 49 -1.192 -5.802 -5.434 1.00 0.00 N ATOM 681 CA MET A 49 -2.386 -6.536 -5.050 1.00 0.00 C ATOM 682 C MET A 49 -2.424 -7.910 -5.723 1.00 0.00 C ATOM 683 O MET A 49 -3.012 -8.850 -5.191 1.00 0.00 O ATOM 684 CB MET A 49 -3.628 -5.737 -5.449 1.00 0.00 C ATOM 685 CG MET A 49 -3.822 -5.748 -6.967 1.00 0.00 C ATOM 686 SD MET A 49 -5.392 -5.008 -7.386 1.00 0.00 S ATOM 687 CE MET A 49 -6.184 -6.394 -8.185 1.00 0.00 C ATOM 0 H MET A 49 -1.344 -4.812 -5.628 1.00 0.00 H new ATOM 0 HA MET A 49 -2.369 -6.681 -3.970 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.508 -6.159 -4.963 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.532 -4.709 -5.098 1.00 0.00 H new ATOM 0 HG2 MET A 49 -3.012 -5.201 -7.450 1.00 0.00 H new ATOM 0 HG3 MET A 49 -3.782 -6.771 -7.340 1.00 0.00 H new ATOM 0 HE1 MET A 49 -7.183 -6.104 -8.512 1.00 0.00 H new ATOM 0 HE2 MET A 49 -5.595 -6.701 -9.049 1.00 0.00 H new ATOM 0 HE3 MET A 49 -6.259 -7.224 -7.483 1.00 0.00 H new ATOM 697 N ASP A 50 -1.790 -7.982 -6.884 1.00 0.00 N ATOM 698 CA ASP A 50 -1.744 -9.225 -7.636 1.00 0.00 C ATOM 699 C ASP A 50 -1.216 -10.343 -6.734 1.00 0.00 C ATOM 700 O ASP A 50 -1.689 -11.476 -6.803 1.00 0.00 O ATOM 701 CB ASP A 50 -0.807 -9.107 -8.839 1.00 0.00 C ATOM 702 CG ASP A 50 -1.355 -9.685 -10.145 1.00 0.00 C ATOM 703 OD1 ASP A 50 -2.099 -10.686 -10.055 1.00 0.00 O ATOM 704 OD2 ASP A 50 -1.018 -9.113 -11.205 1.00 0.00 O ATOM 0 H ASP A 50 -1.304 -7.200 -7.323 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.753 -9.445 -7.985 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.572 -8.054 -8.996 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.130 -9.611 -8.601 1.00 0.00 H new ATOM 709 N ASP A 51 -0.245 -9.984 -5.908 1.00 0.00 N ATOM 710 CA ASP A 51 0.352 -10.942 -4.993 1.00 0.00 C ATOM 711 C ASP A 51 -0.222 -10.727 -3.591 1.00 0.00 C ATOM 712 O ASP A 51 -0.620 -9.617 -3.242 1.00 0.00 O ATOM 713 CB ASP A 51 1.869 -10.759 -4.916 1.00 0.00 C ATOM 714 CG ASP A 51 2.377 -9.380 -5.343 1.00 0.00 C ATOM 715 OD1 ASP A 51 2.427 -9.148 -6.570 1.00 0.00 O ATOM 716 OD2 ASP A 51 2.702 -8.588 -4.432 1.00 0.00 O ATOM 0 H ASP A 51 0.144 -9.043 -5.853 1.00 0.00 H new ATOM 0 HA ASP A 51 0.128 -11.944 -5.360 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.191 -10.947 -3.892 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.343 -11.514 -5.543 1.00 0.00 H new ATOM 721 N PRO A 52 -0.246 -11.837 -2.804 1.00 0.00 N ATOM 722 CA PRO A 52 -0.764 -11.781 -1.448 1.00 0.00 C ATOM 723 C PRO A 52 0.230 -11.094 -0.509 1.00 0.00 C ATOM 724 O PRO A 52 -0.047 -10.926 0.678 1.00 0.00 O ATOM 725 CB PRO A 52 -1.035 -13.228 -1.071 1.00 0.00 C ATOM 726 CG PRO A 52 -0.229 -14.071 -2.045 1.00 0.00 C ATOM 727 CD PRO A 52 0.218 -13.168 -3.183 1.00 0.00 C ATOM 0 HA PRO A 52 -1.674 -11.186 -1.369 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.735 -13.426 -0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.098 -13.458 -1.143 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.634 -14.511 -1.545 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -0.832 -14.895 -2.426 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.301 -13.190 -3.304 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.215 -13.483 -4.132 1.00 0.00 H new ATOM 735 N ASP A 53 1.366 -10.716 -1.076 1.00 0.00 N ATOM 736 CA ASP A 53 2.402 -10.052 -0.304 1.00 0.00 C ATOM 737 C ASP A 53 2.232 -8.537 -0.428 1.00 0.00 C ATOM 738 O ASP A 53 3.196 -7.786 -0.281 1.00 0.00 O ATOM 739 CB ASP A 53 3.795 -10.416 -0.824 1.00 0.00 C ATOM 740 CG ASP A 53 4.464 -11.593 -0.111 1.00 0.00 C ATOM 741 OD1 ASP A 53 3.947 -11.975 0.961 1.00 0.00 O ATOM 742 OD2 ASP A 53 5.477 -12.083 -0.654 1.00 0.00 O ATOM 0 H ASP A 53 1.592 -10.857 -2.061 1.00 0.00 H new ATOM 0 HA ASP A 53 2.309 -10.374 0.733 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.720 -10.649 -1.886 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.440 -9.542 -0.734 1.00 0.00 H new ATOM 747 N PHE A 54 1.000 -8.132 -0.698 1.00 0.00 N ATOM 748 CA PHE A 54 0.691 -6.719 -0.844 1.00 0.00 C ATOM 749 C PHE A 54 0.140 -6.141 0.461 1.00 0.00 C ATOM 750 O PHE A 54 0.585 -5.088 0.914 1.00 0.00 O ATOM 751 CB PHE A 54 -0.379 -6.605 -1.931 1.00 0.00 C ATOM 752 CG PHE A 54 -1.191 -5.310 -1.872 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.565 -4.109 -1.998 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.538 -5.359 -1.692 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.318 -2.906 -1.943 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.291 -4.156 -1.637 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.666 -2.956 -1.763 1.00 0.00 C ATOM 0 H PHE A 54 0.203 -8.757 -0.820 1.00 0.00 H new ATOM 0 HA PHE A 54 1.594 -6.165 -1.103 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.100 -6.677 -2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.059 -7.452 -1.847 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.505 -4.070 -2.140 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.035 -6.312 -1.591 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.821 -1.952 -2.044 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.361 -4.195 -1.495 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.239 -2.042 -1.720 1.00 0.00 H new ATOM 767 N ALA A 55 -0.821 -6.855 1.028 1.00 0.00 N ATOM 768 CA ALA A 55 -1.438 -6.426 2.271 1.00 0.00 C ATOM 769 C ALA A 55 -0.370 -6.342 3.363 1.00 0.00 C ATOM 770 O ALA A 55 -0.496 -5.555 4.301 1.00 0.00 O ATOM 771 CB ALA A 55 -2.571 -7.387 2.637 1.00 0.00 C ATOM 0 H ALA A 55 -1.188 -7.728 0.649 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.875 -5.434 2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.034 -7.065 3.570 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.318 -7.389 1.843 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -2.170 -8.393 2.759 1.00 0.00 H new ATOM 777 N ASN A 56 0.658 -7.162 3.205 1.00 0.00 N ATOM 778 CA ASN A 56 1.748 -7.190 4.166 1.00 0.00 C ATOM 779 C ASN A 56 2.148 -5.756 4.519 1.00 0.00 C ATOM 780 O ASN A 56 1.895 -4.830 3.750 1.00 0.00 O ATOM 781 CB ASN A 56 2.976 -7.894 3.585 1.00 0.00 C ATOM 782 CG ASN A 56 3.461 -7.193 2.315 1.00 0.00 C ATOM 783 OD1 ASN A 56 2.864 -6.245 1.832 1.00 0.00 O ATOM 784 ND2 ASN A 56 4.574 -7.709 1.803 1.00 0.00 N ATOM 0 H ASN A 56 0.760 -7.812 2.426 1.00 0.00 H new ATOM 0 HA ASN A 56 1.406 -7.731 5.048 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.776 -7.907 4.325 1.00 0.00 H new ATOM 0 HB3 ASN A 56 2.732 -8.932 3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.978 -7.310 0.956 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.024 -8.504 2.258 1.00 0.00 H new ATOM 791 N PRO A 57 2.783 -5.614 5.713 1.00 0.00 N ATOM 792 CA PRO A 57 3.220 -4.308 6.177 1.00 0.00 C ATOM 793 C PRO A 57 4.467 -3.847 5.420 1.00 0.00 C ATOM 794 O PRO A 57 4.980 -4.566 4.565 1.00 0.00 O ATOM 795 CB PRO A 57 3.460 -4.481 7.668 1.00 0.00 C ATOM 796 CG PRO A 57 3.598 -5.978 7.898 1.00 0.00 C ATOM 797 CD PRO A 57 3.100 -6.688 6.650 1.00 0.00 C ATOM 0 HA PRO A 57 2.482 -3.527 5.994 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.360 -3.953 7.982 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.632 -4.072 8.247 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.637 -6.240 8.097 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.019 -6.286 8.769 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.860 -7.356 6.244 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.222 -7.298 6.865 1.00 0.00 H new