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+ -131:sc= 0.903 (180deg=0.0628) USER MOD Set 1.2: A 56 ASN : amide:sc= -3.39 K(o=-2.5,f=-24!) USER MOD Set 2.1: A 19 MET CE :methyl 176:sc= -0.0621 (180deg=-0.0721) USER MOD Set 2.2: A 42 MET CE :methyl -157:sc= -0.0829 (180deg=0) 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 -162:sc= 0 (180deg=-0.272) USER MOD Single : A 26 CYS SG : rot 140:sc= -3.29 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 30:sc= 0 USER MOD Single : A 33 THR OG1 : rot -78:sc= 0.538 USER MOD Single : A 35 ASN : amide:sc= -0.818 K(o=-0.82,f=-4.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.151 K(o=-0.15,f=-1.4!) USER MOD Single : A 46 MET CE :methyl -112:sc= -4.07 (180deg=-7.69!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -16.8! C(o=-17!,f=-18!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 4.035 12.447 1.936 1.00 0.00 N ATOM 67 CA LEU A 8 3.009 11.483 1.577 1.00 0.00 C ATOM 68 C LEU A 8 1.644 12.173 1.577 1.00 0.00 C ATOM 69 O LEU A 8 1.492 13.257 2.139 1.00 0.00 O ATOM 70 CB LEU A 8 3.079 10.260 2.494 1.00 0.00 C ATOM 71 CG LEU A 8 2.968 8.898 1.805 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.175 8.641 0.901 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.772 7.779 2.831 1.00 0.00 C ATOM 0 HA LEU A 8 3.177 11.107 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.022 10.293 3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.281 10.338 3.232 1.00 0.00 H new ATOM 0 HG LEU A 8 2.084 8.909 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.071 7.667 0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.228 9.416 0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.087 8.657 1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.696 6.822 2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.622 7.757 3.513 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.858 7.960 3.397 1.00 0.00 H new ATOM 85 N ASP A 9 0.685 11.518 0.940 1.00 0.00 N ATOM 86 CA ASP A 9 -0.663 12.055 0.859 1.00 0.00 C ATOM 87 C ASP A 9 -1.652 11.024 1.406 1.00 0.00 C ATOM 88 O ASP A 9 -1.847 9.967 0.807 1.00 0.00 O ATOM 89 CB ASP A 9 -1.049 12.358 -0.590 1.00 0.00 C ATOM 90 CG ASP A 9 -1.540 13.785 -0.844 1.00 0.00 C ATOM 91 OD1 ASP A 9 -1.426 14.600 0.098 1.00 0.00 O ATOM 92 OD2 ASP A 9 -2.018 14.028 -1.973 1.00 0.00 O ATOM 0 H ASP A 9 0.815 10.620 0.475 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.694 12.976 1.441 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.185 12.168 -1.227 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.830 11.661 -0.895 1.00 0.00 H new ATOM 97 N GLU A 10 -2.250 11.367 2.537 1.00 0.00 N ATOM 98 CA GLU A 10 -3.215 10.484 3.171 1.00 0.00 C ATOM 99 C GLU A 10 -4.506 10.433 2.353 1.00 0.00 C ATOM 100 O GLU A 10 -5.040 9.355 2.095 1.00 0.00 O ATOM 101 CB GLU A 10 -3.494 10.921 4.610 1.00 0.00 C ATOM 102 CG GLU A 10 -4.295 12.224 4.642 1.00 0.00 C ATOM 103 CD GLU A 10 -4.326 12.815 6.053 1.00 0.00 C ATOM 104 OE1 GLU A 10 -3.275 13.350 6.467 1.00 0.00 O ATOM 105 OE2 GLU A 10 -5.400 12.718 6.685 1.00 0.00 O ATOM 0 H GLU A 10 -2.085 12.244 3.031 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.792 9.480 3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.045 10.138 5.131 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.552 11.056 5.142 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.853 12.943 3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.313 12.038 4.300 1.00 0.00 H new ATOM 112 N SER A 11 -4.972 11.612 1.967 1.00 0.00 N ATOM 113 CA SER A 11 -6.191 11.715 1.183 1.00 0.00 C ATOM 114 C SER A 11 -6.213 10.630 0.105 1.00 0.00 C ATOM 115 O SER A 11 -7.264 10.061 -0.187 1.00 0.00 O ATOM 116 CB SER A 11 -6.320 13.100 0.545 1.00 0.00 C ATOM 117 OG SER A 11 -7.508 13.769 0.958 1.00 0.00 O ATOM 0 H SER A 11 -4.527 12.504 2.183 1.00 0.00 H new ATOM 0 HA SER A 11 -7.040 11.572 1.851 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.453 13.704 0.811 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.318 13.001 -0.540 1.00 0.00 H new ATOM 0 HG SER A 11 -7.553 14.650 0.531 1.00 0.00 H new ATOM 123 N VAL A 12 -5.041 10.376 -0.458 1.00 0.00 N ATOM 124 CA VAL A 12 -4.912 9.369 -1.498 1.00 0.00 C ATOM 125 C VAL A 12 -5.054 7.979 -0.876 1.00 0.00 C ATOM 126 O VAL A 12 -5.766 7.127 -1.406 1.00 0.00 O ATOM 127 CB VAL A 12 -3.592 9.557 -2.248 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.321 8.377 -3.184 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.581 10.880 -3.016 1.00 0.00 C ATOM 0 H VAL A 12 -4.172 10.850 -0.214 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.707 9.478 -2.236 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.790 9.591 -1.511 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.377 8.535 -3.705 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.265 7.457 -2.602 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.128 8.297 -3.912 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.631 10.989 -3.540 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.397 10.888 -3.738 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.706 11.707 -2.317 1.00 0.00 H new ATOM 139 N ILE A 13 -4.364 7.792 0.240 1.00 0.00 N ATOM 140 CA ILE A 13 -4.404 6.519 0.940 1.00 0.00 C ATOM 141 C ILE A 13 -5.852 6.187 1.304 1.00 0.00 C ATOM 142 O ILE A 13 -6.332 5.091 1.020 1.00 0.00 O ATOM 143 CB ILE A 13 -3.456 6.538 2.141 1.00 0.00 C ATOM 144 CG1 ILE A 13 -2.024 6.854 1.705 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.541 5.228 2.927 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.279 7.633 2.790 1.00 0.00 C ATOM 0 H ILE A 13 -3.774 8.501 0.677 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.046 5.717 0.294 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.771 7.337 2.812 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.493 5.927 1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.041 7.434 0.782 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.858 5.268 3.775 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.560 5.086 3.288 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.267 4.396 2.278 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.264 7.844 2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.799 8.571 2.987 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.243 7.040 3.704 1.00 0.00 H new ATOM 158 N ILE A 14 -6.508 7.155 1.928 1.00 0.00 N ATOM 159 CA ILE A 14 -7.892 6.979 2.334 1.00 0.00 C ATOM 160 C ILE A 14 -8.698 6.425 1.157 1.00 0.00 C ATOM 161 O ILE A 14 -9.423 5.442 1.305 1.00 0.00 O ATOM 162 CB ILE A 14 -8.453 8.284 2.903 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.957 8.517 4.331 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.980 8.309 2.815 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.789 9.505 4.352 1.00 0.00 C ATOM 0 H ILE A 14 -6.107 8.063 2.162 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.963 6.249 3.141 1.00 0.00 H new ATOM 0 HB ILE A 14 -8.082 9.109 2.295 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.772 8.899 4.945 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.644 7.570 4.770 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.353 9.247 3.226 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.286 8.223 1.772 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.391 7.475 3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.456 9.653 5.379 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.966 9.108 3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.112 10.459 3.935 1.00 0.00 H new ATOM 177 N GLN A 15 -8.544 7.079 0.016 1.00 0.00 N ATOM 178 CA GLN A 15 -9.249 6.664 -1.186 1.00 0.00 C ATOM 179 C GLN A 15 -9.040 5.168 -1.433 1.00 0.00 C ATOM 180 O GLN A 15 -9.997 4.396 -1.437 1.00 0.00 O ATOM 181 CB GLN A 15 -8.803 7.487 -2.395 1.00 0.00 C ATOM 182 CG GLN A 15 -9.011 8.983 -2.147 1.00 0.00 C ATOM 183 CD GLN A 15 -9.939 9.590 -3.201 1.00 0.00 C ATOM 184 OE1 GLN A 15 -11.147 9.653 -3.039 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.310 10.030 -4.287 1.00 0.00 N ATOM 0 H GLN A 15 -7.942 7.893 -0.103 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.314 6.843 -1.040 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.751 7.292 -2.604 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.365 7.179 -3.276 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.434 9.135 -1.154 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.049 9.495 -2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.296 9.946 -4.358 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.842 10.451 -5.049 1.00 0.00 H new ATOM 194 N LEU A 16 -7.781 4.805 -1.634 1.00 0.00 N ATOM 195 CA LEU A 16 -7.434 3.416 -1.882 1.00 0.00 C ATOM 196 C LEU A 16 -8.071 2.535 -0.804 1.00 0.00 C ATOM 197 O LEU A 16 -8.748 1.557 -1.117 1.00 0.00 O ATOM 198 CB LEU A 16 -5.917 3.254 -1.992 1.00 0.00 C ATOM 199 CG LEU A 16 -5.241 4.018 -3.132 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.749 4.209 -2.855 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.492 3.331 -4.476 1.00 0.00 C ATOM 0 H LEU A 16 -6.990 5.448 -1.630 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.836 3.088 -2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.468 3.573 -1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.692 2.194 -2.109 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.687 5.011 -3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.293 4.755 -3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.620 4.773 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.270 3.235 -2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.001 3.894 -5.270 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.090 2.318 -4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.564 3.291 -4.670 1.00 0.00 H new ATOM 213 N VAL A 17 -7.830 2.914 0.442 1.00 0.00 N ATOM 214 CA VAL A 17 -8.371 2.171 1.568 1.00 0.00 C ATOM 215 C VAL A 17 -9.894 2.096 1.439 1.00 0.00 C ATOM 216 O VAL A 17 -10.497 1.074 1.761 1.00 0.00 O ATOM 217 CB VAL A 17 -7.913 2.806 2.882 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.638 2.180 4.075 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.395 2.697 3.044 1.00 0.00 C ATOM 0 H VAL A 17 -7.267 3.726 0.697 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.994 1.148 1.568 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.171 3.864 2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.294 2.649 4.997 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.712 2.333 3.969 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.425 1.112 4.110 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.096 3.156 3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.104 1.647 3.043 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.903 3.210 2.218 1.00 0.00 H new ATOM 229 N GLU A 18 -10.471 3.192 0.967 1.00 0.00 N ATOM 230 CA GLU A 18 -11.911 3.262 0.792 1.00 0.00 C ATOM 231 C GLU A 18 -12.378 2.195 -0.200 1.00 0.00 C ATOM 232 O GLU A 18 -13.409 1.558 0.008 1.00 0.00 O ATOM 233 CB GLU A 18 -12.340 4.659 0.338 1.00 0.00 C ATOM 234 CG GLU A 18 -13.299 5.294 1.347 1.00 0.00 C ATOM 235 CD GLU A 18 -14.500 4.384 1.609 1.00 0.00 C ATOM 236 OE1 GLU A 18 -15.082 3.909 0.610 1.00 0.00 O ATOM 237 OE2 GLU A 18 -14.810 4.183 2.804 1.00 0.00 O ATOM 0 H GLU A 18 -9.967 4.038 0.701 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.385 3.067 1.754 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.461 5.292 0.219 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.822 4.596 -0.637 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.773 5.487 2.282 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.643 6.257 0.971 1.00 0.00 H new ATOM 244 N MET A 19 -11.597 2.034 -1.258 1.00 0.00 N ATOM 245 CA MET A 19 -11.918 1.055 -2.282 1.00 0.00 C ATOM 246 C MET A 19 -11.904 -0.364 -1.709 1.00 0.00 C ATOM 247 O MET A 19 -12.437 -1.289 -2.320 1.00 0.00 O ATOM 248 CB MET A 19 -10.900 1.155 -3.421 1.00 0.00 C ATOM 249 CG MET A 19 -11.471 1.949 -4.597 1.00 0.00 C ATOM 250 SD MET A 19 -10.833 1.305 -6.135 1.00 0.00 S ATOM 251 CE MET A 19 -9.139 1.853 -6.023 1.00 0.00 C ATOM 0 H MET A 19 -10.743 2.565 -1.428 1.00 0.00 H new ATOM 0 HA MET A 19 -12.920 1.265 -2.657 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.991 1.636 -3.060 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.621 0.155 -3.754 1.00 0.00 H new ATOM 0 HG2 MET A 19 -12.559 1.890 -4.592 1.00 0.00 H new ATOM 0 HG3 MET A 19 -11.208 3.002 -4.497 1.00 0.00 H new ATOM 0 HE1 MET A 19 -8.576 1.472 -6.875 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.108 2.943 -6.025 1.00 0.00 H new ATOM 0 HE3 MET A 19 -8.696 1.479 -5.100 1.00 0.00 H new ATOM 261 N GLY A 20 -11.289 -0.490 -0.542 1.00 0.00 N ATOM 262 CA GLY A 20 -11.200 -1.780 0.120 1.00 0.00 C ATOM 263 C GLY A 20 -9.783 -2.350 0.021 1.00 0.00 C ATOM 264 O GLY A 20 -9.597 -3.488 -0.408 1.00 0.00 O ATOM 0 H GLY A 20 -10.848 0.280 -0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.481 -1.675 1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.908 -2.475 -0.332 1.00 0.00 H new ATOM 268 N PHE A 21 -8.821 -1.533 0.425 1.00 0.00 N ATOM 269 CA PHE A 21 -7.427 -1.942 0.387 1.00 0.00 C ATOM 270 C PHE A 21 -6.752 -1.715 1.741 1.00 0.00 C ATOM 271 O PHE A 21 -7.223 -0.913 2.547 1.00 0.00 O ATOM 272 CB PHE A 21 -6.736 -1.074 -0.667 1.00 0.00 C ATOM 273 CG PHE A 21 -6.899 -1.586 -2.099 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.201 -2.677 -2.516 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.743 -0.951 -2.956 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.353 -3.152 -3.845 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.895 -1.426 -4.286 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.197 -2.516 -4.702 1.00 0.00 C ATOM 0 H PHE A 21 -8.979 -0.590 0.780 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.356 -3.004 0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.134 -0.061 -0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.673 -1.013 -0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.531 -3.182 -1.836 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.298 -0.085 -2.625 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.799 -4.018 -4.176 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.565 -0.921 -4.967 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.313 -2.877 -5.713 1.00 0.00 H new ATOM 288 N PRO A 22 -5.631 -2.453 1.955 1.00 0.00 N ATOM 289 CA PRO A 22 -4.886 -2.340 3.198 1.00 0.00 C ATOM 290 C PRO A 22 -4.079 -1.041 3.237 1.00 0.00 C ATOM 291 O PRO A 22 -3.272 -0.780 2.346 1.00 0.00 O ATOM 292 CB PRO A 22 -4.013 -3.583 3.247 1.00 0.00 C ATOM 293 CG PRO A 22 -3.955 -4.110 1.822 1.00 0.00 C ATOM 294 CD PRO A 22 -5.044 -3.413 1.024 1.00 0.00 C ATOM 0 HA PRO A 22 -5.533 -2.289 4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.015 -3.345 3.616 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.433 -4.329 3.922 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.976 -3.916 1.383 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.103 -5.190 1.808 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.633 -2.913 0.147 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.789 -4.124 0.666 1.00 0.00 H new ATOM 302 N MET A 23 -4.326 -0.260 4.279 1.00 0.00 N ATOM 303 CA MET A 23 -3.632 1.006 4.446 1.00 0.00 C ATOM 304 C MET A 23 -2.128 0.841 4.218 1.00 0.00 C ATOM 305 O MET A 23 -1.564 1.452 3.312 1.00 0.00 O ATOM 306 CB MET A 23 -3.880 1.541 5.858 1.00 0.00 C ATOM 307 CG MET A 23 -3.969 3.068 5.857 1.00 0.00 C ATOM 308 SD MET A 23 -5.500 3.591 6.612 1.00 0.00 S ATOM 309 CE MET A 23 -5.407 5.349 6.317 1.00 0.00 C ATOM 0 H MET A 23 -4.997 -0.479 5.016 1.00 0.00 H new ATOM 0 HA MET A 23 -4.016 1.710 3.708 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.804 1.119 6.254 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.075 1.220 6.519 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.123 3.490 6.400 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.911 3.443 4.835 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.098 5.867 6.982 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.391 5.697 6.507 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.675 5.559 5.281 1.00 0.00 H new ATOM 319 N ASP A 24 -1.523 0.013 5.056 1.00 0.00 N ATOM 320 CA ASP A 24 -0.095 -0.240 4.957 1.00 0.00 C ATOM 321 C ASP A 24 0.298 -0.350 3.483 1.00 0.00 C ATOM 322 O ASP A 24 1.179 0.371 3.016 1.00 0.00 O ATOM 323 CB ASP A 24 0.281 -1.553 5.646 1.00 0.00 C ATOM 324 CG ASP A 24 -0.871 -2.546 5.819 1.00 0.00 C ATOM 325 OD1 ASP A 24 -1.576 -2.423 6.844 1.00 0.00 O ATOM 326 OD2 ASP A 24 -1.020 -3.404 4.922 1.00 0.00 O ATOM 0 H ASP A 24 -1.995 -0.491 5.807 1.00 0.00 H new ATOM 0 HA ASP A 24 0.428 0.584 5.442 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.072 -2.034 5.071 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.695 -1.325 6.628 1.00 0.00 H new ATOM 331 N ALA A 25 -0.373 -1.258 2.790 1.00 0.00 N ATOM 332 CA ALA A 25 -0.105 -1.472 1.378 1.00 0.00 C ATOM 333 C ALA A 25 -0.342 -0.167 0.615 1.00 0.00 C ATOM 334 O ALA A 25 0.425 0.181 -0.281 1.00 0.00 O ATOM 335 CB ALA A 25 -0.977 -2.617 0.860 1.00 0.00 C ATOM 0 H ALA A 25 -1.102 -1.855 3.180 1.00 0.00 H new ATOM 0 HA ALA A 25 0.935 -1.760 1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.776 -2.777 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.749 -3.527 1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.028 -2.363 0.995 1.00 0.00 H new ATOM 341 N CYS A 26 -1.409 0.519 0.998 1.00 0.00 N ATOM 342 CA CYS A 26 -1.757 1.778 0.361 1.00 0.00 C ATOM 343 C CYS A 26 -0.603 2.760 0.575 1.00 0.00 C ATOM 344 O CYS A 26 -0.232 3.496 -0.338 1.00 0.00 O ATOM 345 CB CYS A 26 -3.082 2.331 0.889 1.00 0.00 C ATOM 346 SG CYS A 26 -4.483 1.442 0.117 1.00 0.00 S ATOM 0 H CYS A 26 -2.044 0.227 1.741 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.904 1.620 -0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.125 2.223 1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.153 3.397 0.672 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.405 1.228 1.008 1.00 0.00 H new ATOM 352 N ARG A 27 -0.068 2.739 1.787 1.00 0.00 N ATOM 353 CA ARG A 27 1.036 3.619 2.132 1.00 0.00 C ATOM 354 C ARG A 27 2.316 3.166 1.427 1.00 0.00 C ATOM 355 O ARG A 27 3.248 3.951 1.260 1.00 0.00 O ATOM 356 CB ARG A 27 1.274 3.637 3.644 1.00 0.00 C ATOM 357 CG ARG A 27 0.433 4.722 4.318 1.00 0.00 C ATOM 358 CD ARG A 27 0.303 4.461 5.820 1.00 0.00 C ATOM 359 NE ARG A 27 1.100 5.452 6.577 1.00 0.00 N ATOM 360 CZ ARG A 27 1.558 5.255 7.821 1.00 0.00 C ATOM 361 NH1 ARG A 27 1.301 4.103 8.456 1.00 0.00 N ATOM 362 NH2 ARG A 27 2.272 6.211 8.431 1.00 0.00 N ATOM 0 H ARG A 27 -0.378 2.127 2.542 1.00 0.00 H new ATOM 0 HA ARG A 27 0.773 4.625 1.805 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.025 2.664 4.067 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.330 3.812 3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.891 5.697 4.153 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.557 4.754 3.864 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.744 4.520 6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.645 3.453 6.053 1.00 0.00 H new ATOM 0 HE ARG A 27 1.314 6.340 6.124 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.757 3.376 7.992 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.650 3.954 9.403 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.467 7.088 7.949 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.621 6.061 9.378 1.00 0.00 H new ATOM 376 N LYS A 28 2.320 1.901 1.032 1.00 0.00 N ATOM 377 CA LYS A 28 3.470 1.335 0.348 1.00 0.00 C ATOM 378 C LYS A 28 3.528 1.879 -1.080 1.00 0.00 C ATOM 379 O LYS A 28 4.578 2.335 -1.533 1.00 0.00 O ATOM 380 CB LYS A 28 3.439 -0.193 0.423 1.00 0.00 C ATOM 381 CG LYS A 28 4.011 -0.689 1.753 1.00 0.00 C ATOM 382 CD LYS A 28 4.531 -2.122 1.625 1.00 0.00 C ATOM 383 CE LYS A 28 3.476 -3.034 0.997 1.00 0.00 C ATOM 384 NZ LYS A 28 4.084 -4.314 0.571 1.00 0.00 N ATOM 0 H LYS A 28 1.545 1.253 1.173 1.00 0.00 H new ATOM 0 HA LYS A 28 4.393 1.637 0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.414 -0.545 0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.013 -0.613 -0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.820 -0.032 2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.241 -0.645 2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.435 -2.132 1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.806 -2.502 2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.678 -3.225 1.715 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.022 -2.537 0.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.799 -4.525 -0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.120 -4.240 0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.761 -5.078 1.199 1.00 0.00 H new ATOM 398 N ALA A 29 2.388 1.814 -1.751 1.00 0.00 N ATOM 399 CA ALA A 29 2.296 2.295 -3.119 1.00 0.00 C ATOM 400 C ALA A 29 2.768 3.749 -3.177 1.00 0.00 C ATOM 401 O ALA A 29 3.804 4.046 -3.770 1.00 0.00 O ATOM 402 CB ALA A 29 0.861 2.128 -3.624 1.00 0.00 C ATOM 0 H ALA A 29 1.520 1.435 -1.373 1.00 0.00 H new ATOM 0 HA ALA A 29 2.943 1.712 -3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.792 2.489 -4.650 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.584 1.074 -3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.184 2.702 -2.991 1.00 0.00 H new ATOM 408 N VAL A 30 1.986 4.618 -2.553 1.00 0.00 N ATOM 409 CA VAL A 30 2.312 6.034 -2.526 1.00 0.00 C ATOM 410 C VAL A 30 3.804 6.204 -2.236 1.00 0.00 C ATOM 411 O VAL A 30 4.512 6.879 -2.983 1.00 0.00 O ATOM 412 CB VAL A 30 1.420 6.756 -1.514 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.787 8.239 -1.421 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.059 6.578 -1.861 1.00 0.00 C ATOM 0 H VAL A 30 1.127 4.369 -2.062 1.00 0.00 H new ATOM 0 HA VAL A 30 2.116 6.490 -3.496 1.00 0.00 H new ATOM 0 HB VAL A 30 1.590 6.306 -0.536 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.138 8.729 -0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.825 8.338 -1.105 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.659 8.707 -2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.671 7.101 -1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.252 6.989 -2.852 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.310 5.517 -1.853 1.00 0.00 H new ATOM 424 N TYR A 31 4.239 5.580 -1.151 1.00 0.00 N ATOM 425 CA TYR A 31 5.634 5.654 -0.754 1.00 0.00 C ATOM 426 C TYR A 31 6.557 5.301 -1.923 1.00 0.00 C ATOM 427 O TYR A 31 7.233 6.171 -2.469 1.00 0.00 O ATOM 428 CB TYR A 31 5.813 4.614 0.354 1.00 0.00 C ATOM 429 CG TYR A 31 7.267 4.408 0.785 1.00 0.00 C ATOM 430 CD1 TYR A 31 8.022 5.485 1.202 1.00 0.00 C ATOM 431 CD2 TYR A 31 7.823 3.145 0.758 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.389 5.292 1.609 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.190 2.951 1.164 1.00 0.00 C ATOM 434 CZ TYR A 31 9.906 4.034 1.569 1.00 0.00 C ATOM 435 OH TYR A 31 11.198 3.852 1.953 1.00 0.00 O ATOM 0 H TYR A 31 3.649 5.021 -0.535 1.00 0.00 H new ATOM 0 HA TYR A 31 5.886 6.662 -0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.227 4.918 1.222 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.407 3.661 0.013 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.587 6.473 1.223 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.232 2.302 0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.990 6.126 1.939 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.637 1.968 1.147 1.00 0.00 H new ATOM 0 HH TYR A 31 11.432 2.904 1.874 1.00 0.00 H new ATOM 445 N TYR A 32 6.554 4.023 -2.272 1.00 0.00 N ATOM 446 CA TYR A 32 7.382 3.544 -3.366 1.00 0.00 C ATOM 447 C TYR A 32 7.298 4.485 -4.569 1.00 0.00 C ATOM 448 O TYR A 32 8.316 4.996 -5.034 1.00 0.00 O ATOM 449 CB TYR A 32 6.812 2.180 -3.760 1.00 0.00 C ATOM 450 CG TYR A 32 7.179 1.050 -2.796 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.501 0.822 -2.471 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.188 0.258 -2.252 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.846 -0.241 -1.564 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.534 -0.805 -1.344 1.00 0.00 C ATOM 455 CZ TYR A 32 7.846 -1.002 -1.045 1.00 0.00 C ATOM 456 OH TYR A 32 8.172 -2.007 -0.188 1.00 0.00 O ATOM 0 H TYR A 32 5.991 3.304 -1.817 1.00 0.00 H new ATOM 0 HA TYR A 32 8.427 3.488 -3.061 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.726 2.255 -3.819 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.169 1.923 -4.757 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.276 1.441 -2.897 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.154 0.435 -2.507 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.876 -0.430 -1.302 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.769 -1.432 -0.910 1.00 0.00 H new ATOM 0 HH TYR A 32 8.988 -1.769 0.300 1.00 0.00 H new ATOM 466 N THR A 33 6.076 4.686 -5.039 1.00 0.00 N ATOM 467 CA THR A 33 5.847 5.557 -6.180 1.00 0.00 C ATOM 468 C THR A 33 6.360 6.968 -5.885 1.00 0.00 C ATOM 469 O THR A 33 6.702 7.712 -6.802 1.00 0.00 O ATOM 470 CB THR A 33 4.355 5.511 -6.517 1.00 0.00 C ATOM 471 OG1 THR A 33 3.726 6.120 -5.392 1.00 0.00 O ATOM 472 CG2 THR A 33 3.801 4.085 -6.528 1.00 0.00 C ATOM 0 H THR A 33 5.234 4.261 -4.651 1.00 0.00 H new ATOM 0 HA THR A 33 6.403 5.219 -7.054 1.00 0.00 H new ATOM 0 HB THR A 33 4.188 5.972 -7.490 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.693 5.481 -4.650 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.739 4.109 -6.772 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.332 3.494 -7.274 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.937 3.634 -5.545 1.00 0.00 H new ATOM 480 N GLY A 34 6.398 7.293 -4.601 1.00 0.00 N ATOM 481 CA GLY A 34 6.863 8.602 -4.174 1.00 0.00 C ATOM 482 C GLY A 34 5.779 9.662 -4.375 1.00 0.00 C ATOM 483 O GLY A 34 6.053 10.745 -4.892 1.00 0.00 O ATOM 0 H GLY A 34 6.114 6.673 -3.843 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.150 8.565 -3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.754 8.877 -4.738 1.00 0.00 H new ATOM 487 N ASN A 35 4.571 9.315 -3.957 1.00 0.00 N ATOM 488 CA ASN A 35 3.445 10.223 -4.086 1.00 0.00 C ATOM 489 C ASN A 35 3.418 10.800 -5.502 1.00 0.00 C ATOM 490 O ASN A 35 4.086 11.794 -5.784 1.00 0.00 O ATOM 491 CB ASN A 35 3.563 11.390 -3.103 1.00 0.00 C ATOM 492 CG ASN A 35 2.182 11.882 -2.667 1.00 0.00 C ATOM 493 OD1 ASN A 35 1.158 11.295 -2.978 1.00 0.00 O ATOM 494 ND2 ASN A 35 2.210 12.991 -1.932 1.00 0.00 N ATOM 0 H ASN A 35 4.348 8.417 -3.528 1.00 0.00 H new ATOM 0 HA ASN A 35 2.535 9.662 -3.874 1.00 0.00 H new ATOM 0 HB2 ASN A 35 4.134 11.077 -2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.114 12.207 -3.568 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.339 13.400 -1.593 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.102 13.432 -1.708 1.00 0.00 H new ATOM 501 N SER A 36 2.641 10.151 -6.357 1.00 0.00 N ATOM 502 CA SER A 36 2.519 10.586 -7.738 1.00 0.00 C ATOM 503 C SER A 36 1.087 10.369 -8.230 1.00 0.00 C ATOM 504 O SER A 36 0.870 9.713 -9.248 1.00 0.00 O ATOM 505 CB SER A 36 3.509 9.844 -8.638 1.00 0.00 C ATOM 506 OG SER A 36 4.713 10.581 -8.829 1.00 0.00 O ATOM 0 H SER A 36 2.089 9.327 -6.120 1.00 0.00 H new ATOM 0 HA SER A 36 2.754 11.649 -7.785 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.743 8.875 -8.197 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.045 9.651 -9.605 1.00 0.00 H new ATOM 0 HG SER A 36 5.319 10.073 -9.408 1.00 0.00 H new ATOM 512 N GLY A 37 0.148 10.934 -7.486 1.00 0.00 N ATOM 513 CA GLY A 37 -1.258 10.810 -7.835 1.00 0.00 C ATOM 514 C GLY A 37 -1.810 9.448 -7.411 1.00 0.00 C ATOM 515 O GLY A 37 -1.048 8.541 -7.081 1.00 0.00 O ATOM 0 H GLY A 37 0.332 11.479 -6.643 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.828 11.604 -7.352 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.382 10.938 -8.910 1.00 0.00 H new ATOM 519 N ALA A 38 -3.131 9.347 -7.435 1.00 0.00 N ATOM 520 CA ALA A 38 -3.794 8.111 -7.058 1.00 0.00 C ATOM 521 C ALA A 38 -3.651 7.094 -8.192 1.00 0.00 C ATOM 522 O ALA A 38 -3.186 5.976 -7.973 1.00 0.00 O ATOM 523 CB ALA A 38 -5.257 8.400 -6.715 1.00 0.00 C ATOM 0 H ALA A 38 -3.760 10.102 -7.710 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.330 7.682 -6.170 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.754 7.472 -6.432 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.304 9.105 -5.885 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.756 8.829 -7.584 1.00 0.00 H new ATOM 529 N GLU A 39 -4.059 7.518 -9.379 1.00 0.00 N ATOM 530 CA GLU A 39 -3.982 6.658 -10.548 1.00 0.00 C ATOM 531 C GLU A 39 -2.616 5.971 -10.612 1.00 0.00 C ATOM 532 O GLU A 39 -2.534 4.744 -10.611 1.00 0.00 O ATOM 533 CB GLU A 39 -4.260 7.447 -11.828 1.00 0.00 C ATOM 534 CG GLU A 39 -4.937 6.565 -12.880 1.00 0.00 C ATOM 535 CD GLU A 39 -4.904 7.230 -14.257 1.00 0.00 C ATOM 536 OE1 GLU A 39 -5.195 8.445 -14.308 1.00 0.00 O ATOM 537 OE2 GLU A 39 -4.588 6.510 -15.228 1.00 0.00 O ATOM 0 H GLU A 39 -4.444 8.446 -9.557 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.750 5.889 -10.461 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.896 8.302 -11.601 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.325 7.842 -12.226 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -4.435 5.599 -12.927 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.970 6.374 -12.589 1.00 0.00 H new ATOM 544 N ALA A 40 -1.579 6.793 -10.667 1.00 0.00 N ATOM 545 CA ALA A 40 -0.221 6.281 -10.732 1.00 0.00 C ATOM 546 C ALA A 40 -0.002 5.282 -9.594 1.00 0.00 C ATOM 547 O ALA A 40 0.253 4.103 -9.838 1.00 0.00 O ATOM 548 CB ALA A 40 0.768 7.447 -10.683 1.00 0.00 C ATOM 0 H ALA A 40 -1.652 7.810 -10.668 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.055 5.753 -11.671 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.787 7.062 -10.732 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.590 8.111 -11.529 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.633 8.000 -9.753 1.00 0.00 H new ATOM 554 N ALA A 41 -0.110 5.790 -8.375 1.00 0.00 N ATOM 555 CA ALA A 41 0.073 4.957 -7.199 1.00 0.00 C ATOM 556 C ALA A 41 -0.707 3.653 -7.376 1.00 0.00 C ATOM 557 O ALA A 41 -0.153 2.567 -7.212 1.00 0.00 O ATOM 558 CB ALA A 41 -0.361 5.731 -5.952 1.00 0.00 C ATOM 0 H ALA A 41 -0.322 6.768 -8.177 1.00 0.00 H new ATOM 0 HA ALA A 41 1.124 4.698 -7.073 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.224 5.106 -5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.243 6.633 -5.855 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.412 6.006 -6.042 1.00 0.00 H new ATOM 564 N MET A 42 -1.980 3.803 -7.709 1.00 0.00 N ATOM 565 CA MET A 42 -2.842 2.650 -7.911 1.00 0.00 C ATOM 566 C MET A 42 -2.126 1.564 -8.717 1.00 0.00 C ATOM 567 O MET A 42 -2.058 0.413 -8.290 1.00 0.00 O ATOM 568 CB MET A 42 -4.109 3.083 -8.651 1.00 0.00 C ATOM 569 CG MET A 42 -5.362 2.725 -7.849 1.00 0.00 C ATOM 570 SD MET A 42 -6.709 2.347 -8.958 1.00 0.00 S ATOM 571 CE MET A 42 -7.760 3.759 -8.662 1.00 0.00 C ATOM 0 H MET A 42 -2.436 4.705 -7.844 1.00 0.00 H new ATOM 0 HA MET A 42 -3.102 2.240 -6.935 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.081 4.158 -8.828 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.147 2.600 -9.627 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.159 1.869 -7.205 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.637 3.555 -7.199 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.787 3.511 -8.932 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.717 4.030 -7.607 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.419 4.600 -9.266 1.00 0.00 H new ATOM 581 N ASN A 43 -1.611 1.970 -9.868 1.00 0.00 N ATOM 582 CA ASN A 43 -0.902 1.046 -10.737 1.00 0.00 C ATOM 583 C ASN A 43 -0.007 0.140 -9.890 1.00 0.00 C ATOM 584 O ASN A 43 -0.124 -1.083 -9.946 1.00 0.00 O ATOM 585 CB ASN A 43 -0.012 1.796 -11.730 1.00 0.00 C ATOM 586 CG ASN A 43 -0.155 1.219 -13.140 1.00 0.00 C ATOM 587 OD1 ASN A 43 -0.626 0.112 -13.340 1.00 0.00 O ATOM 588 ND2 ASN A 43 0.277 2.029 -14.102 1.00 0.00 N ATOM 0 H ASN A 43 -1.670 2.926 -10.219 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.643 0.464 -11.285 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.279 2.853 -11.737 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.028 1.732 -11.411 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.225 1.736 -15.077 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.661 2.944 -13.864 1.00 0.00 H new ATOM 595 N TRP A 44 0.868 0.775 -9.125 1.00 0.00 N ATOM 596 CA TRP A 44 1.783 0.042 -8.267 1.00 0.00 C ATOM 597 C TRP A 44 0.974 -1.000 -7.493 1.00 0.00 C ATOM 598 O TRP A 44 1.387 -2.153 -7.379 1.00 0.00 O ATOM 599 CB TRP A 44 2.561 0.993 -7.354 1.00 0.00 C ATOM 600 CG TRP A 44 3.543 0.290 -6.415 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.870 0.168 -6.550 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.219 -0.386 -5.182 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.423 -0.535 -5.499 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.387 -0.883 -4.641 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.979 -0.573 -4.545 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.432 -1.598 -3.438 1.00 0.00 C ATOM 607 CZ3 TRP A 44 2.041 -1.290 -3.344 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.209 -1.796 -2.786 1.00 0.00 C ATOM 0 H TRP A 44 0.963 1.790 -9.081 1.00 0.00 H new ATOM 0 HA TRP A 44 2.538 -0.474 -8.861 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.110 1.704 -7.971 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.853 1.568 -6.758 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.436 0.569 -7.377 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.411 -0.758 -5.375 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.053 -0.194 -4.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.360 -1.976 -3.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.116 -1.462 -2.814 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.173 -2.340 -1.853 1.00 0.00 H new ATOM 619 N VAL A 45 -0.165 -0.557 -6.981 1.00 0.00 N ATOM 620 CA VAL A 45 -1.037 -1.438 -6.221 1.00 0.00 C ATOM 621 C VAL A 45 -1.600 -2.516 -7.149 1.00 0.00 C ATOM 622 O VAL A 45 -1.571 -3.701 -6.820 1.00 0.00 O ATOM 623 CB VAL A 45 -2.126 -0.621 -5.524 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.017 -1.518 -4.662 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.516 0.509 -4.691 1.00 0.00 C ATOM 0 H VAL A 45 -0.504 0.400 -7.077 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.477 -1.946 -5.436 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.751 -0.169 -6.295 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.783 -0.912 -4.178 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.493 -2.270 -5.291 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.410 -2.011 -3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.312 1.074 -4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.857 0.087 -3.932 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -0.944 1.172 -5.340 1.00 0.00 H new ATOM 635 N MET A 46 -2.099 -2.067 -8.292 1.00 0.00 N ATOM 636 CA MET A 46 -2.667 -2.978 -9.270 1.00 0.00 C ATOM 637 C MET A 46 -1.713 -4.139 -9.558 1.00 0.00 C ATOM 638 O MET A 46 -2.145 -5.218 -9.961 1.00 0.00 O ATOM 639 CB MET A 46 -2.956 -2.221 -10.567 1.00 0.00 C ATOM 640 CG MET A 46 -3.995 -1.121 -10.340 1.00 0.00 C ATOM 641 SD MET A 46 -5.502 -1.829 -9.695 1.00 0.00 S ATOM 642 CE MET A 46 -5.913 -0.608 -8.459 1.00 0.00 C ATOM 0 H MET A 46 -2.121 -1.084 -8.562 1.00 0.00 H new ATOM 0 HA MET A 46 -3.593 -3.385 -8.863 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.034 -1.782 -10.949 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.317 -2.916 -11.325 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.605 -0.379 -9.644 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.199 -0.603 -11.277 1.00 0.00 H new ATOM 0 HE1 MET A 46 -5.806 -1.045 -7.466 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.242 0.246 -8.554 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.942 -0.278 -8.602 1.00 0.00 H new ATOM 652 N SER A 47 -0.432 -3.878 -9.340 1.00 0.00 N ATOM 653 CA SER A 47 0.587 -4.887 -9.571 1.00 0.00 C ATOM 654 C SER A 47 0.856 -5.664 -8.281 1.00 0.00 C ATOM 655 O SER A 47 0.792 -6.892 -8.267 1.00 0.00 O ATOM 656 CB SER A 47 1.880 -4.255 -10.090 1.00 0.00 C ATOM 657 OG SER A 47 1.911 -4.192 -11.513 1.00 0.00 O ATOM 0 H SER A 47 -0.077 -2.982 -9.006 1.00 0.00 H new ATOM 0 HA SER A 47 0.220 -5.576 -10.332 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.982 -3.250 -9.681 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.734 -4.832 -9.734 1.00 0.00 H new ATOM 0 HG SER A 47 2.752 -3.781 -11.804 1.00 0.00 H new ATOM 663 N HIS A 48 1.152 -4.916 -7.228 1.00 0.00 N ATOM 664 CA HIS A 48 1.431 -5.519 -5.936 1.00 0.00 C ATOM 665 C HIS A 48 0.244 -6.383 -5.506 1.00 0.00 C ATOM 666 O HIS A 48 0.423 -7.524 -5.083 1.00 0.00 O ATOM 667 CB HIS A 48 1.790 -4.449 -4.903 1.00 0.00 C ATOM 668 CG HIS A 48 3.261 -4.110 -4.857 1.00 0.00 C ATOM 669 ND1 HIS A 48 4.097 -4.534 -3.838 1.00 0.00 N ATOM 670 CD2 HIS A 48 4.036 -3.385 -5.714 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.317 -4.078 -4.081 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.277 -3.366 -5.243 1.00 0.00 N ATOM 0 H HIS A 48 1.205 -3.897 -7.243 1.00 0.00 H new ATOM 0 HA HIS A 48 2.301 -6.171 -6.015 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.225 -3.543 -5.122 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.475 -4.790 -3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.697 -2.908 -6.622 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.190 -4.242 -3.466 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.070 -2.896 -5.679 1.00 0.00 H new ATOM 680 N MET A 49 -0.943 -5.806 -5.629 1.00 0.00 N ATOM 681 CA MET A 49 -2.159 -6.509 -5.258 1.00 0.00 C ATOM 682 C MET A 49 -2.146 -7.944 -5.788 1.00 0.00 C ATOM 683 O MET A 49 -2.809 -8.820 -5.235 1.00 0.00 O ATOM 684 CB MET A 49 -3.371 -5.766 -5.824 1.00 0.00 C ATOM 685 CG MET A 49 -3.498 -5.993 -7.331 1.00 0.00 C ATOM 686 SD MET A 49 -5.036 -5.307 -7.924 1.00 0.00 S ATOM 687 CE MET A 49 -5.774 -6.768 -8.635 1.00 0.00 C ATOM 0 H MET A 49 -1.088 -4.860 -5.980 1.00 0.00 H new ATOM 0 HA MET A 49 -2.219 -6.544 -4.170 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.277 -6.107 -5.324 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.276 -4.699 -5.620 1.00 0.00 H new ATOM 0 HG2 MET A 49 -2.659 -5.528 -7.849 1.00 0.00 H new ATOM 0 HG3 MET A 49 -3.457 -7.060 -7.551 1.00 0.00 H new ATOM 0 HE1 MET A 49 -6.748 -6.516 -9.054 1.00 0.00 H new ATOM 0 HE2 MET A 49 -5.129 -7.155 -9.424 1.00 0.00 H new ATOM 0 HE3 MET A 49 -5.897 -7.527 -7.862 1.00 0.00 H new ATOM 697 N ASP A 50 -1.385 -8.140 -6.855 1.00 0.00 N ATOM 698 CA ASP A 50 -1.278 -9.453 -7.467 1.00 0.00 C ATOM 699 C ASP A 50 -0.137 -10.228 -6.803 1.00 0.00 C ATOM 700 O ASP A 50 0.664 -10.865 -7.485 1.00 0.00 O ATOM 701 CB ASP A 50 -0.967 -9.342 -8.961 1.00 0.00 C ATOM 702 CG ASP A 50 -1.001 -10.665 -9.728 1.00 0.00 C ATOM 703 OD1 ASP A 50 -2.069 -11.312 -9.697 1.00 0.00 O ATOM 704 OD2 ASP A 50 0.043 -10.998 -10.330 1.00 0.00 O ATOM 0 H ASP A 50 -0.837 -7.411 -7.311 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.231 -9.965 -7.335 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.683 -8.657 -9.416 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.021 -8.896 -9.079 1.00 0.00 H new ATOM 709 N ASP A 51 -0.101 -10.148 -5.481 1.00 0.00 N ATOM 710 CA ASP A 51 0.928 -10.834 -4.718 1.00 0.00 C ATOM 711 C ASP A 51 0.506 -10.904 -3.249 1.00 0.00 C ATOM 712 O ASP A 51 -0.241 -10.051 -2.773 1.00 0.00 O ATOM 713 CB ASP A 51 2.260 -10.085 -4.792 1.00 0.00 C ATOM 714 CG ASP A 51 3.473 -10.955 -5.124 1.00 0.00 C ATOM 715 OD1 ASP A 51 3.291 -11.906 -5.915 1.00 0.00 O ATOM 716 OD2 ASP A 51 4.557 -10.650 -4.580 1.00 0.00 O ATOM 0 H ASP A 51 -0.768 -9.619 -4.919 1.00 0.00 H new ATOM 0 HA ASP A 51 1.051 -11.832 -5.139 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.177 -9.301 -5.545 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.436 -9.592 -3.836 1.00 0.00 H new ATOM 721 N PRO A 52 1.016 -11.956 -2.554 1.00 0.00 N ATOM 722 CA PRO A 52 0.699 -12.149 -1.149 1.00 0.00 C ATOM 723 C PRO A 52 1.465 -11.155 -0.273 1.00 0.00 C ATOM 724 O PRO A 52 1.163 -11.004 0.910 1.00 0.00 O ATOM 725 CB PRO A 52 1.061 -13.597 -0.859 1.00 0.00 C ATOM 726 CG PRO A 52 1.994 -14.025 -1.980 1.00 0.00 C ATOM 727 CD PRO A 52 1.903 -12.986 -3.085 1.00 0.00 C ATOM 0 HA PRO A 52 -0.351 -11.962 -0.925 1.00 0.00 H new ATOM 0 HB2 PRO A 52 1.548 -13.691 0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.170 -14.224 -0.831 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.018 -14.105 -1.615 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.712 -15.008 -2.357 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.884 -12.577 -3.326 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.503 -13.418 -4.003 1.00 0.00 H new ATOM 735 N ASP A 53 2.441 -10.503 -0.888 1.00 0.00 N ATOM 736 CA ASP A 53 3.252 -9.527 -0.180 1.00 0.00 C ATOM 737 C ASP A 53 2.639 -8.137 -0.356 1.00 0.00 C ATOM 738 O ASP A 53 3.349 -7.133 -0.320 1.00 0.00 O ATOM 739 CB ASP A 53 4.677 -9.490 -0.734 1.00 0.00 C ATOM 740 CG ASP A 53 5.615 -10.565 -0.180 1.00 0.00 C ATOM 741 OD1 ASP A 53 6.199 -10.310 0.895 1.00 0.00 O ATOM 742 OD2 ASP A 53 5.726 -11.618 -0.844 1.00 0.00 O ATOM 0 H ASP A 53 2.688 -10.632 -1.869 1.00 0.00 H new ATOM 0 HA ASP A 53 3.282 -9.812 0.872 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.632 -9.592 -1.818 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.107 -8.511 -0.524 1.00 0.00 H new ATOM 747 N PHE A 54 1.327 -8.122 -0.543 1.00 0.00 N ATOM 748 CA PHE A 54 0.611 -6.871 -0.725 1.00 0.00 C ATOM 749 C PHE A 54 0.024 -6.377 0.599 1.00 0.00 C ATOM 750 O PHE A 54 0.085 -5.187 0.904 1.00 0.00 O ATOM 751 CB PHE A 54 -0.531 -7.148 -1.705 1.00 0.00 C ATOM 752 CG PHE A 54 -1.433 -5.940 -1.965 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.886 -4.742 -2.304 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.784 -6.065 -1.859 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.723 -3.621 -2.545 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.621 -4.944 -2.101 1.00 0.00 C ATOM 757 CZ PHE A 54 -3.074 -3.746 -2.439 1.00 0.00 C ATOM 0 H PHE A 54 0.741 -8.957 -0.572 1.00 0.00 H new ATOM 0 HA PHE A 54 1.290 -6.104 -1.098 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.110 -7.485 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.139 -7.966 -1.318 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.186 -4.643 -2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.219 -7.016 -1.591 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.288 -2.669 -2.812 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.693 -5.043 -2.017 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.711 -2.894 -2.623 1.00 0.00 H new ATOM 767 N ALA A 55 -0.531 -7.317 1.350 1.00 0.00 N ATOM 768 CA ALA A 55 -1.129 -6.993 2.634 1.00 0.00 C ATOM 769 C ALA A 55 -0.080 -7.157 3.736 1.00 0.00 C ATOM 770 O ALA A 55 -0.423 -7.282 4.910 1.00 0.00 O ATOM 771 CB ALA A 55 -2.358 -7.875 2.862 1.00 0.00 C ATOM 0 H ALA A 55 -0.579 -8.303 1.094 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.465 -5.956 2.651 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.807 -7.632 3.825 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.084 -7.699 2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -2.060 -8.923 2.855 1.00 0.00 H new ATOM 777 N ASN A 56 1.177 -7.150 3.317 1.00 0.00 N ATOM 778 CA ASN A 56 2.278 -7.296 4.254 1.00 0.00 C ATOM 779 C ASN A 56 2.745 -5.911 4.706 1.00 0.00 C ATOM 780 O ASN A 56 2.522 -4.920 4.012 1.00 0.00 O ATOM 781 CB ASN A 56 3.466 -8.006 3.601 1.00 0.00 C ATOM 782 CG ASN A 56 3.941 -7.250 2.358 1.00 0.00 C ATOM 783 OD1 ASN A 56 3.341 -6.282 1.922 1.00 0.00 O ATOM 784 ND2 ASN A 56 5.048 -7.746 1.814 1.00 0.00 N ATOM 0 H ASN A 56 1.457 -7.046 2.342 1.00 0.00 H new ATOM 0 HA ASN A 56 1.925 -7.886 5.100 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.284 -8.087 4.317 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.181 -9.022 3.327 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.445 -7.313 0.980 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.500 -8.560 2.230 1.00 0.00 H new ATOM 791 N PRO A 57 3.401 -5.886 5.897 1.00 0.00 N ATOM 792 CA PRO A 57 3.902 -4.639 6.449 1.00 0.00 C ATOM 793 C PRO A 57 5.157 -4.175 5.708 1.00 0.00 C ATOM 794 O PRO A 57 5.877 -4.988 5.130 1.00 0.00 O ATOM 795 CB PRO A 57 4.154 -4.933 7.919 1.00 0.00 C ATOM 796 CG PRO A 57 4.229 -6.447 8.034 1.00 0.00 C ATOM 797 CD PRO A 57 3.684 -7.040 6.745 1.00 0.00 C ATOM 0 HA PRO A 57 3.196 -3.816 6.336 1.00 0.00 H new ATOM 0 HB2 PRO A 57 5.081 -4.469 8.257 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.353 -4.533 8.540 1.00 0.00 H new ATOM 0 HG2 PRO A 57 5.258 -6.767 8.196 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.649 -6.794 8.889 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.409 -7.706 6.278 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.784 -7.627 6.929 1.00 0.00 H new