USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 517 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 40 ASN : amide:sc= -3.45! K(o=-5.2!,f=-1.9) USER MOD Set 1.2: A 41 THR OG1 : rot 180:sc= -1.72! USER MOD Set 2.1: A 22 SER OG : rot 175:sc= -0.876! USER MOD Set 2.2: A 28 GLN : amide:sc= -1.28 K(o=-2.2,f=-10!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -2.74 K(o=-2.7,f=-0.48) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 147:sc= -0.0877 (180deg=-2.78!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -135:sc= -0.0262 (180deg=-0.23) USER MOD Single : A 62 HIS : no HD1:sc= -1.85 K(o=-1.9,f=-2.6) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -3.81! C(o=-3.8!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 13 -7.381 -4.231 -4.542 1.00 0.00 N ATOM 78 CA ILE A 13 -7.878 -2.884 -4.800 1.00 0.00 C ATOM 79 C ILE A 13 -9.257 -2.685 -4.174 1.00 0.00 C ATOM 80 O ILE A 13 -9.971 -3.651 -3.901 1.00 0.00 O ATOM 81 CB ILE A 13 -7.954 -2.582 -6.313 1.00 0.00 C ATOM 82 CG1 ILE A 13 -6.580 -2.743 -6.970 1.00 0.00 C ATOM 83 CG2 ILE A 13 -8.488 -1.174 -6.548 1.00 0.00 C ATOM 84 CD1 ILE A 13 -6.058 -4.164 -6.958 1.00 0.00 C ATOM 0 HA ILE A 13 -7.170 -2.192 -4.345 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.639 -3.298 -6.768 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.638 -2.396 -8.002 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.865 -2.099 -6.457 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.535 -0.977 -7.619 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.486 -1.087 -6.119 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.825 -0.450 -6.075 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.081 -4.197 -7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.966 -4.509 -5.928 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.751 -4.811 -7.496 1.00 0.00 H new ATOM 96 N GLY A 14 -9.626 -1.427 -3.948 1.00 0.00 N ATOM 97 CA GLY A 14 -10.916 -1.125 -3.355 1.00 0.00 C ATOM 98 C GLY A 14 -10.892 -1.193 -1.838 1.00 0.00 C ATOM 99 O GLY A 14 -11.934 -1.087 -1.190 1.00 0.00 O ATOM 0 H GLY A 14 -9.054 -0.611 -4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.230 -0.128 -3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.659 -1.826 -3.735 1.00 0.00 H new ATOM 103 N LEU A 15 -9.703 -1.374 -1.273 1.00 0.00 N ATOM 104 CA LEU A 15 -9.543 -1.462 0.172 1.00 0.00 C ATOM 105 C LEU A 15 -8.909 -0.192 0.729 1.00 0.00 C ATOM 106 O LEU A 15 -8.361 0.620 -0.018 1.00 0.00 O ATOM 107 CB LEU A 15 -8.670 -2.665 0.529 1.00 0.00 C ATOM 108 CG LEU A 15 -9.125 -3.998 -0.065 1.00 0.00 C ATOM 109 CD1 LEU A 15 -8.131 -5.096 0.277 1.00 0.00 C ATOM 110 CD2 LEU A 15 -10.515 -4.359 0.436 1.00 0.00 C ATOM 0 H LEU A 15 -8.833 -1.463 -1.798 1.00 0.00 H new ATOM 0 HA LEU A 15 -10.532 -1.582 0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.651 -2.466 0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.638 -2.761 1.614 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.168 -3.897 -1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.469 -6.039 -0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.153 -4.841 -0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.058 -5.196 1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.822 -5.311 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.500 -4.443 1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -11.221 -3.582 0.142 1.00 0.00 H new ATOM 122 N SER A 16 -8.974 -0.031 2.047 1.00 0.00 N ATOM 123 CA SER A 16 -8.393 1.133 2.703 1.00 0.00 C ATOM 124 C SER A 16 -6.977 0.815 3.173 1.00 0.00 C ATOM 125 O SER A 16 -6.622 -0.350 3.339 1.00 0.00 O ATOM 126 CB SER A 16 -9.255 1.568 3.889 1.00 0.00 C ATOM 127 OG SER A 16 -10.565 1.910 3.469 1.00 0.00 O ATOM 0 H SER A 16 -9.423 -0.692 2.681 1.00 0.00 H new ATOM 0 HA SER A 16 -8.354 1.952 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.303 0.763 4.622 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.794 2.423 4.384 1.00 0.00 H new ATOM 0 HG SER A 16 -11.097 2.183 4.246 1.00 0.00 H new ATOM 133 N VAL A 17 -6.167 1.848 3.376 1.00 0.00 N ATOM 134 CA VAL A 17 -4.792 1.652 3.813 1.00 0.00 C ATOM 135 C VAL A 17 -4.341 2.760 4.759 1.00 0.00 C ATOM 136 O VAL A 17 -4.779 3.904 4.647 1.00 0.00 O ATOM 137 CB VAL A 17 -3.831 1.597 2.608 1.00 0.00 C ATOM 138 CG1 VAL A 17 -2.424 1.236 3.059 1.00 0.00 C ATOM 139 CG2 VAL A 17 -4.340 0.612 1.566 1.00 0.00 C ATOM 0 H VAL A 17 -6.437 2.823 3.246 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.763 0.701 4.344 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.793 2.586 2.150 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.762 1.203 2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.064 1.986 3.763 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.437 0.260 3.544 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.650 0.586 0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.410 -0.382 2.008 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.325 0.925 1.219 1.00 0.00 H new ATOM 149 N ARG A 18 -3.459 2.408 5.689 1.00 0.00 N ATOM 150 CA ARG A 18 -2.940 3.368 6.658 1.00 0.00 C ATOM 151 C ARG A 18 -1.418 3.290 6.731 1.00 0.00 C ATOM 152 O ARG A 18 -0.856 2.251 7.079 1.00 0.00 O ATOM 153 CB ARG A 18 -3.546 3.109 8.039 1.00 0.00 C ATOM 154 CG ARG A 18 -3.062 4.079 9.105 1.00 0.00 C ATOM 155 CD ARG A 18 -3.692 3.800 10.465 1.00 0.00 C ATOM 156 NE ARG A 18 -5.149 3.937 10.444 1.00 0.00 N ATOM 157 CZ ARG A 18 -5.982 2.999 9.995 1.00 0.00 C ATOM 158 NH1 ARG A 18 -5.523 1.810 9.626 1.00 0.00 N ATOM 159 NH2 ARG A 18 -7.285 3.242 9.948 1.00 0.00 N ATOM 0 H ARG A 18 -3.088 1.464 5.792 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.220 4.369 6.331 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.632 3.172 7.968 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.305 2.092 8.348 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.977 4.013 9.188 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.297 5.099 8.800 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.429 2.791 10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.276 4.486 11.203 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.552 4.806 10.795 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.525 1.608 9.685 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.168 1.098 9.284 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.647 4.145 10.255 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.925 2.526 9.605 1.00 0.00 H new ATOM 173 N ILE A 19 -0.755 4.395 6.401 1.00 0.00 N ATOM 174 CA ILE A 19 0.703 4.451 6.426 1.00 0.00 C ATOM 175 C ILE A 19 1.222 4.714 7.837 1.00 0.00 C ATOM 176 O ILE A 19 0.931 5.750 8.432 1.00 0.00 O ATOM 177 CB ILE A 19 1.240 5.547 5.480 1.00 0.00 C ATOM 178 CG1 ILE A 19 0.727 5.317 4.057 1.00 0.00 C ATOM 179 CG2 ILE A 19 2.765 5.579 5.500 1.00 0.00 C ATOM 180 CD1 ILE A 19 1.144 3.979 3.471 1.00 0.00 C ATOM 0 H ILE A 19 -1.205 5.264 6.113 1.00 0.00 H new ATOM 0 HA ILE A 19 1.062 3.479 6.087 1.00 0.00 H new ATOM 0 HB ILE A 19 0.876 6.513 5.830 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.361 5.381 4.057 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.094 6.117 3.413 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.121 6.358 4.826 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.111 5.788 6.512 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.153 4.614 5.176 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.745 3.884 2.461 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.232 3.919 3.439 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.754 3.172 4.092 1.00 0.00 H new ATOM 192 N ALA A 20 1.999 3.772 8.362 1.00 0.00 N ATOM 193 CA ALA A 20 2.570 3.907 9.696 1.00 0.00 C ATOM 194 C ALA A 20 3.998 4.431 9.619 1.00 0.00 C ATOM 195 O ALA A 20 4.457 5.156 10.501 1.00 0.00 O ATOM 196 CB ALA A 20 2.525 2.576 10.431 1.00 0.00 C ATOM 0 H ALA A 20 2.247 2.906 7.883 1.00 0.00 H new ATOM 0 HA ALA A 20 1.973 4.628 10.254 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.955 2.695 11.425 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.490 2.245 10.520 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.097 1.834 9.874 1.00 0.00 H new ATOM 202 N ARG A 21 4.683 4.064 8.545 1.00 0.00 N ATOM 203 CA ARG A 21 6.053 4.491 8.316 1.00 0.00 C ATOM 204 C ARG A 21 6.321 4.620 6.820 1.00 0.00 C ATOM 205 O ARG A 21 5.781 3.857 6.019 1.00 0.00 O ATOM 206 CB ARG A 21 7.046 3.507 8.939 1.00 0.00 C ATOM 207 CG ARG A 21 6.957 3.411 10.455 1.00 0.00 C ATOM 208 CD ARG A 21 7.346 4.724 11.122 1.00 0.00 C ATOM 209 NE ARG A 21 7.414 4.606 12.578 1.00 0.00 N ATOM 210 CZ ARG A 21 6.363 4.367 13.359 1.00 0.00 C ATOM 211 NH1 ARG A 21 5.146 4.267 12.839 1.00 0.00 N ATOM 212 NH2 ARG A 21 6.526 4.243 14.669 1.00 0.00 N ATOM 0 H ARG A 21 4.305 3.464 7.812 1.00 0.00 H new ATOM 0 HA ARG A 21 6.188 5.463 8.791 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.877 2.518 8.513 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.058 3.805 8.663 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.941 3.142 10.744 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.611 2.614 10.809 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.313 5.051 10.740 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.622 5.494 10.855 1.00 0.00 H new ATOM 0 HE ARG A 21 8.325 4.714 13.024 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.011 4.373 11.834 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.346 4.084 13.445 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.456 4.331 15.078 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.721 4.060 15.268 1.00 0.00 H new ATOM 226 N SER A 22 7.151 5.588 6.445 1.00 0.00 N ATOM 227 CA SER A 22 7.472 5.803 5.039 1.00 0.00 C ATOM 228 C SER A 22 8.950 6.120 4.850 1.00 0.00 C ATOM 229 O SER A 22 9.652 6.459 5.803 1.00 0.00 O ATOM 230 CB SER A 22 6.623 6.939 4.470 1.00 0.00 C ATOM 231 OG SER A 22 5.242 6.676 4.636 1.00 0.00 O ATOM 0 H SER A 22 7.610 6.231 7.090 1.00 0.00 H new ATOM 0 HA SER A 22 7.249 4.881 4.502 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.881 7.874 4.968 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.847 7.069 3.411 1.00 0.00 H new ATOM 0 HG SER A 22 4.723 7.451 4.336 1.00 0.00 H new ATOM 237 N VAL A 23 9.415 6.011 3.610 1.00 0.00 N ATOM 238 CA VAL A 23 10.807 6.289 3.283 1.00 0.00 C ATOM 239 C VAL A 23 11.082 7.791 3.305 1.00 0.00 C ATOM 240 O VAL A 23 12.164 8.229 3.697 1.00 0.00 O ATOM 241 CB VAL A 23 11.179 5.720 1.898 1.00 0.00 C ATOM 242 CG1 VAL A 23 10.304 6.331 0.814 1.00 0.00 C ATOM 243 CG2 VAL A 23 12.655 5.953 1.600 1.00 0.00 C ATOM 0 H VAL A 23 8.844 5.731 2.812 1.00 0.00 H new ATOM 0 HA VAL A 23 11.421 5.802 4.040 1.00 0.00 H new ATOM 0 HB VAL A 23 11.002 4.645 1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.582 5.917 -0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.258 6.103 1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.444 7.412 0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.897 5.544 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 23 12.864 7.023 1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 23 13.262 5.459 2.359 1.00 0.00 H new ATOM 253 N HIS A 24 10.094 8.574 2.883 1.00 0.00 N ATOM 254 CA HIS A 24 10.224 10.028 2.856 1.00 0.00 C ATOM 255 C HIS A 24 9.223 10.679 3.805 1.00 0.00 C ATOM 256 O HIS A 24 8.058 10.282 3.865 1.00 0.00 O ATOM 257 CB HIS A 24 10.018 10.554 1.434 1.00 0.00 C ATOM 258 CG HIS A 24 11.056 10.084 0.464 1.00 0.00 C ATOM 259 ND1 HIS A 24 11.031 10.401 -0.878 1.00 0.00 N ATOM 260 CD2 HIS A 24 12.160 9.319 0.647 1.00 0.00 C ATOM 261 CE1 HIS A 24 12.072 9.850 -1.479 1.00 0.00 C ATOM 262 NE2 HIS A 24 12.771 9.190 -0.575 1.00 0.00 N ATOM 0 H HIS A 24 9.193 8.226 2.555 1.00 0.00 H new ATOM 0 HA HIS A 24 11.230 10.286 3.186 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.035 10.244 1.080 1.00 0.00 H new ATOM 0 HB3 HIS A 24 10.020 11.644 1.455 1.00 0.00 H new ATOM 0 HD2 HIS A 24 12.496 8.891 1.580 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.309 9.927 -2.530 1.00 0.00 H new ATOM 0 HE2 HIS A 24 13.628 8.668 -0.756 1.00 0.00 H new ATOM 271 N ARG A 25 9.684 11.681 4.547 1.00 0.00 N ATOM 272 CA ARG A 25 8.830 12.387 5.496 1.00 0.00 C ATOM 273 C ARG A 25 7.676 13.085 4.786 1.00 0.00 C ATOM 274 O ARG A 25 6.617 13.310 5.374 1.00 0.00 O ATOM 275 CB ARG A 25 9.652 13.407 6.288 1.00 0.00 C ATOM 276 CG ARG A 25 10.334 14.446 5.414 1.00 0.00 C ATOM 277 CD ARG A 25 11.151 15.424 6.245 1.00 0.00 C ATOM 278 NE ARG A 25 11.825 16.419 5.413 1.00 0.00 N ATOM 279 CZ ARG A 25 12.608 17.381 5.897 1.00 0.00 C ATOM 280 NH1 ARG A 25 12.817 17.481 7.203 1.00 0.00 N ATOM 281 NH2 ARG A 25 13.182 18.245 5.070 1.00 0.00 N ATOM 0 H ARG A 25 10.644 12.022 4.509 1.00 0.00 H new ATOM 0 HA ARG A 25 8.411 11.652 6.183 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.000 13.914 6.999 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.408 12.880 6.869 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.983 13.948 4.694 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.583 14.991 4.842 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.498 15.929 6.957 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.892 14.875 6.826 1.00 0.00 H new ATOM 0 HE ARG A 25 11.688 16.374 4.403 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.377 16.819 7.842 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.418 18.220 7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.023 18.172 4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.782 18.983 5.439 1.00 0.00 H new ATOM 295 N ASP A 26 7.888 13.427 3.524 1.00 0.00 N ATOM 296 CA ASP A 26 6.869 14.101 2.728 1.00 0.00 C ATOM 297 C ASP A 26 5.670 13.189 2.472 1.00 0.00 C ATOM 298 O ASP A 26 4.607 13.651 2.058 1.00 0.00 O ATOM 299 CB ASP A 26 7.460 14.570 1.399 1.00 0.00 C ATOM 300 CG ASP A 26 8.610 15.539 1.586 1.00 0.00 C ATOM 301 OD1 ASP A 26 8.391 16.610 2.190 1.00 0.00 O ATOM 302 OD2 ASP A 26 9.730 15.227 1.129 1.00 0.00 O ATOM 0 H ASP A 26 8.760 13.249 3.026 1.00 0.00 H new ATOM 0 HA ASP A 26 6.523 14.966 3.293 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.806 13.705 0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.680 15.047 0.806 1.00 0.00 H new ATOM 307 N ILE A 27 5.847 11.893 2.714 1.00 0.00 N ATOM 308 CA ILE A 27 4.786 10.923 2.504 1.00 0.00 C ATOM 309 C ILE A 27 4.500 10.122 3.773 1.00 0.00 C ATOM 310 O ILE A 27 3.951 9.022 3.713 1.00 0.00 O ATOM 311 CB ILE A 27 5.147 9.948 1.370 1.00 0.00 C ATOM 312 CG1 ILE A 27 6.467 9.242 1.688 1.00 0.00 C ATOM 313 CG2 ILE A 27 5.231 10.684 0.040 1.00 0.00 C ATOM 314 CD1 ILE A 27 6.908 8.263 0.620 1.00 0.00 C ATOM 0 H ILE A 27 6.720 11.493 3.057 1.00 0.00 H new ATOM 0 HA ILE A 27 3.893 11.486 2.231 1.00 0.00 H new ATOM 0 HB ILE A 27 4.363 9.195 1.288 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.246 9.992 1.824 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.366 8.712 2.635 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.487 9.979 -0.751 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.268 11.144 -0.182 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.998 11.457 0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.851 7.802 0.916 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.149 7.490 0.499 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.043 8.791 -0.324 1.00 0.00 H new ATOM 326 N GLN A 28 4.882 10.677 4.919 1.00 0.00 N ATOM 327 CA GLN A 28 4.678 10.015 6.197 1.00 0.00 C ATOM 328 C GLN A 28 3.300 10.331 6.776 1.00 0.00 C ATOM 329 O GLN A 28 2.760 11.416 6.563 1.00 0.00 O ATOM 330 CB GLN A 28 5.765 10.447 7.185 1.00 0.00 C ATOM 331 CG GLN A 28 5.675 9.764 8.540 1.00 0.00 C ATOM 332 CD GLN A 28 6.008 8.287 8.472 1.00 0.00 C ATOM 333 OE1 GLN A 28 5.331 7.515 7.792 1.00 0.00 O ATOM 334 NE2 GLN A 28 7.060 7.889 9.178 1.00 0.00 N ATOM 0 H GLN A 28 5.336 11.588 4.986 1.00 0.00 H new ATOM 0 HA GLN A 28 4.737 8.939 6.032 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.742 10.239 6.749 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.703 11.526 7.328 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.356 10.254 9.236 1.00 0.00 H new ATOM 0 HG3 GLN A 28 4.668 9.888 8.939 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.591 8.565 9.727 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.337 6.907 9.171 1.00 0.00 H new ATOM 343 N GLY A 29 2.748 9.379 7.523 1.00 0.00 N ATOM 344 CA GLY A 29 1.447 9.574 8.139 1.00 0.00 C ATOM 345 C GLY A 29 0.308 9.635 7.138 1.00 0.00 C ATOM 346 O GLY A 29 -0.779 10.116 7.462 1.00 0.00 O ATOM 0 H GLY A 29 3.179 8.474 7.713 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.260 8.761 8.841 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.462 10.498 8.717 1.00 0.00 H new ATOM 350 N ILE A 30 0.544 9.151 5.924 1.00 0.00 N ATOM 351 CA ILE A 30 -0.482 9.163 4.893 1.00 0.00 C ATOM 352 C ILE A 30 -1.531 8.081 5.145 1.00 0.00 C ATOM 353 O ILE A 30 -1.198 6.926 5.408 1.00 0.00 O ATOM 354 CB ILE A 30 0.120 8.968 3.485 1.00 0.00 C ATOM 355 CG1 ILE A 30 1.117 10.085 3.173 1.00 0.00 C ATOM 356 CG2 ILE A 30 -0.981 8.929 2.432 1.00 0.00 C ATOM 357 CD1 ILE A 30 1.725 9.982 1.787 1.00 0.00 C ATOM 0 H ILE A 30 1.434 8.747 5.632 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.957 10.143 4.938 1.00 0.00 H new ATOM 0 HB ILE A 30 0.648 8.015 3.465 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.615 11.047 3.270 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.916 10.066 3.914 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.537 8.791 1.446 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.658 8.102 2.644 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.537 9.867 2.452 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.422 10.806 1.633 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.256 9.035 1.692 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.934 10.032 1.038 1.00 0.00 H new ATOM 369 N SER A 31 -2.797 8.466 5.053 1.00 0.00 N ATOM 370 CA SER A 31 -3.899 7.535 5.261 1.00 0.00 C ATOM 371 C SER A 31 -4.956 7.719 4.180 1.00 0.00 C ATOM 372 O SER A 31 -5.412 8.835 3.935 1.00 0.00 O ATOM 373 CB SER A 31 -4.519 7.741 6.643 1.00 0.00 C ATOM 374 OG SER A 31 -5.591 6.842 6.862 1.00 0.00 O ATOM 0 H SER A 31 -3.087 9.419 4.835 1.00 0.00 H new ATOM 0 HA SER A 31 -3.509 6.519 5.202 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.758 7.598 7.411 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.876 8.767 6.735 1.00 0.00 H new ATOM 0 HG SER A 31 -5.968 6.994 7.754 1.00 0.00 H new ATOM 380 N GLY A 32 -5.340 6.624 3.530 1.00 0.00 N ATOM 381 CA GLY A 32 -6.335 6.710 2.482 1.00 0.00 C ATOM 382 C GLY A 32 -6.669 5.363 1.880 1.00 0.00 C ATOM 383 O GLY A 32 -6.395 4.325 2.473 1.00 0.00 O ATOM 0 H GLY A 32 -4.982 5.686 3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.243 7.158 2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.973 7.374 1.697 1.00 0.00 H new ATOM 387 N ARG A 33 -7.268 5.390 0.696 1.00 0.00 N ATOM 388 CA ARG A 33 -7.657 4.173 -0.004 1.00 0.00 C ATOM 389 C ARG A 33 -6.643 3.783 -1.079 1.00 0.00 C ATOM 390 O ARG A 33 -5.677 4.481 -1.326 1.00 0.00 O ATOM 391 CB ARG A 33 -9.081 4.252 -0.530 1.00 0.00 C ATOM 392 CG ARG A 33 -10.114 4.191 0.578 1.00 0.00 C ATOM 393 CD ARG A 33 -11.536 4.242 0.043 1.00 0.00 C ATOM 394 NE ARG A 33 -12.522 4.129 1.117 1.00 0.00 N ATOM 395 CZ ARG A 33 -13.839 4.096 0.920 1.00 0.00 C ATOM 396 NH1 ARG A 33 -14.335 4.150 -0.308 1.00 0.00 N ATOM 397 NH2 ARG A 33 -14.661 4.001 1.956 1.00 0.00 N ATOM 0 H ARG A 33 -7.496 6.250 0.197 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.649 3.363 0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.207 5.179 -1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.253 3.433 -1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.976 3.274 1.150 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.956 5.022 1.265 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.689 5.178 -0.495 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.684 3.434 -0.674 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.180 4.072 2.076 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.707 4.217 -1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.344 4.124 -0.452 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.285 3.953 2.903 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -15.670 3.976 1.806 1.00 0.00 H new ATOM 411 N VAL A 34 -6.840 2.610 -1.641 1.00 0.00 N ATOM 412 CA VAL A 34 -5.905 2.030 -2.624 1.00 0.00 C ATOM 413 C VAL A 34 -6.337 2.180 -4.083 1.00 0.00 C ATOM 414 O VAL A 34 -7.517 2.283 -4.375 1.00 0.00 O ATOM 415 CB VAL A 34 -5.681 0.530 -2.343 1.00 0.00 C ATOM 416 CG1 VAL A 34 -6.957 -0.261 -2.590 1.00 0.00 C ATOM 417 CG2 VAL A 34 -4.537 -0.010 -3.189 1.00 0.00 C ATOM 0 H VAL A 34 -7.647 2.020 -1.440 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.987 2.603 -2.498 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.410 0.416 -1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.776 -1.316 -2.386 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.745 0.106 -1.933 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.265 -0.140 -3.629 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.395 -1.070 -2.976 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.773 0.119 -4.245 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.622 0.533 -2.953 1.00 0.00 H new ATOM 427 N VAL A 35 -5.352 2.151 -4.994 1.00 0.00 N ATOM 428 CA VAL A 35 -5.621 2.214 -6.435 1.00 0.00 C ATOM 429 C VAL A 35 -4.949 1.024 -7.101 1.00 0.00 C ATOM 430 O VAL A 35 -5.558 0.293 -7.884 1.00 0.00 O ATOM 431 CB VAL A 35 -5.073 3.471 -7.155 1.00 0.00 C ATOM 432 CG1 VAL A 35 -6.065 3.992 -8.180 1.00 0.00 C ATOM 433 CG2 VAL A 35 -4.655 4.553 -6.182 1.00 0.00 C ATOM 0 H VAL A 35 -4.362 2.084 -4.756 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.707 2.230 -6.523 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.172 3.168 -7.688 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.653 4.875 -8.669 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.257 3.220 -8.925 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.998 4.256 -7.682 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.278 5.413 -6.735 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.514 4.855 -5.583 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.872 4.171 -5.527 1.00 0.00 H new ATOM 443 N ASP A 36 -3.670 0.848 -6.769 1.00 0.00 N ATOM 444 CA ASP A 36 -2.866 -0.237 -7.308 1.00 0.00 C ATOM 445 C ASP A 36 -1.652 -0.494 -6.415 1.00 0.00 C ATOM 446 O ASP A 36 -1.265 0.364 -5.621 1.00 0.00 O ATOM 447 CB ASP A 36 -2.423 0.099 -8.736 1.00 0.00 C ATOM 448 CG ASP A 36 -1.611 -1.008 -9.383 1.00 0.00 C ATOM 449 OD1 ASP A 36 -0.476 -1.261 -8.926 1.00 0.00 O ATOM 450 OD2 ASP A 36 -2.110 -1.623 -10.348 1.00 0.00 O ATOM 0 H ASP A 36 -3.168 1.454 -6.120 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.469 -1.144 -7.334 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.304 0.299 -9.346 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.831 1.014 -8.721 1.00 0.00 H new ATOM 455 N GLU A 37 -1.043 -1.665 -6.560 1.00 0.00 N ATOM 456 CA GLU A 37 0.137 -2.014 -5.774 1.00 0.00 C ATOM 457 C GLU A 37 1.259 -2.498 -6.687 1.00 0.00 C ATOM 458 O GLU A 37 1.103 -3.491 -7.396 1.00 0.00 O ATOM 459 CB GLU A 37 -0.202 -3.091 -4.742 1.00 0.00 C ATOM 460 CG GLU A 37 0.981 -3.500 -3.881 1.00 0.00 C ATOM 461 CD GLU A 37 0.620 -4.560 -2.859 1.00 0.00 C ATOM 462 OE1 GLU A 37 -0.253 -4.291 -2.009 1.00 0.00 O ATOM 463 OE2 GLU A 37 1.211 -5.660 -2.908 1.00 0.00 O ATOM 0 H GLU A 37 -1.345 -2.388 -7.213 1.00 0.00 H new ATOM 0 HA GLU A 37 0.473 -1.121 -5.247 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.001 -2.726 -4.097 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.586 -3.970 -5.259 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.779 -3.875 -4.522 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.371 -2.622 -3.366 1.00 0.00 H new ATOM 470 N THR A 38 2.391 -1.794 -6.673 1.00 0.00 N ATOM 471 CA THR A 38 3.522 -2.166 -7.507 1.00 0.00 C ATOM 472 C THR A 38 4.767 -2.400 -6.662 1.00 0.00 C ATOM 473 O THR A 38 4.858 -1.938 -5.525 1.00 0.00 O ATOM 474 CB THR A 38 3.792 -1.080 -8.548 1.00 0.00 C ATOM 475 OG1 THR A 38 2.657 -0.882 -9.372 1.00 0.00 O ATOM 476 CG2 THR A 38 4.966 -1.393 -9.453 1.00 0.00 C ATOM 0 H THR A 38 2.544 -0.968 -6.095 1.00 0.00 H new ATOM 0 HA THR A 38 3.275 -3.096 -8.019 1.00 0.00 H new ATOM 0 HB THR A 38 4.026 -0.184 -7.974 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.849 -0.182 -10.031 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.101 -0.581 -10.167 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.869 -1.502 -8.853 1.00 0.00 H new ATOM 0 HG23 THR A 38 4.773 -2.321 -9.991 1.00 0.00 H new ATOM 484 N ARG A 39 5.720 -3.126 -7.231 1.00 0.00 N ATOM 485 CA ARG A 39 6.968 -3.440 -6.546 1.00 0.00 C ATOM 486 C ARG A 39 7.589 -2.192 -5.920 1.00 0.00 C ATOM 487 O ARG A 39 7.951 -2.195 -4.743 1.00 0.00 O ATOM 488 CB ARG A 39 7.948 -4.080 -7.537 1.00 0.00 C ATOM 489 CG ARG A 39 9.163 -4.743 -6.897 1.00 0.00 C ATOM 490 CD ARG A 39 10.090 -3.734 -6.233 1.00 0.00 C ATOM 491 NE ARG A 39 11.368 -4.333 -5.849 1.00 0.00 N ATOM 492 CZ ARG A 39 11.499 -5.271 -4.914 1.00 0.00 C ATOM 493 NH1 ARG A 39 10.442 -5.688 -4.226 1.00 0.00 N ATOM 494 NH2 ARG A 39 12.693 -5.785 -4.653 1.00 0.00 N ATOM 0 H ARG A 39 5.652 -3.512 -8.173 1.00 0.00 H new ATOM 0 HA ARG A 39 6.752 -4.141 -5.740 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.413 -4.825 -8.125 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.293 -3.314 -8.231 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.829 -5.469 -6.156 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.715 -5.295 -7.657 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.270 -2.903 -6.915 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.603 -3.321 -5.349 1.00 0.00 H new ATOM 0 HE ARG A 39 12.210 -4.012 -6.327 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.522 -5.289 -4.413 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.550 -6.407 -3.511 1.00 0.00 H new ATOM 0 HH21 ARG A 39 13.511 -5.462 -5.169 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.793 -6.504 -3.936 1.00 0.00 H new ATOM 508 N ASN A 40 7.733 -1.135 -6.714 1.00 0.00 N ATOM 509 CA ASN A 40 8.345 0.098 -6.221 1.00 0.00 C ATOM 510 C ASN A 40 7.351 1.249 -6.045 1.00 0.00 C ATOM 511 O ASN A 40 7.764 2.405 -5.952 1.00 0.00 O ATOM 512 CB ASN A 40 9.480 0.536 -7.157 1.00 0.00 C ATOM 513 CG ASN A 40 9.037 0.851 -8.586 1.00 0.00 C ATOM 514 OD1 ASN A 40 9.870 1.171 -9.433 1.00 0.00 O ATOM 515 ND2 ASN A 40 7.737 0.774 -8.873 1.00 0.00 N ATOM 0 H ASN A 40 7.439 -1.105 -7.690 1.00 0.00 H new ATOM 0 HA ASN A 40 8.736 -0.133 -5.230 1.00 0.00 H new ATOM 0 HB2 ASN A 40 9.961 1.419 -6.736 1.00 0.00 H new ATOM 0 HB3 ASN A 40 10.232 -0.252 -7.189 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.410 0.983 -9.816 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.070 0.506 -8.149 1.00 0.00 H new ATOM 522 N THR A 41 6.053 0.953 -5.985 1.00 0.00 N ATOM 523 CA THR A 41 5.066 2.015 -5.805 1.00 0.00 C ATOM 524 C THR A 41 3.759 1.485 -5.238 1.00 0.00 C ATOM 525 O THR A 41 3.440 0.303 -5.365 1.00 0.00 O ATOM 526 CB THR A 41 4.808 2.750 -7.121 1.00 0.00 C ATOM 527 OG1 THR A 41 4.621 1.839 -8.188 1.00 0.00 O ATOM 528 CG2 THR A 41 5.925 3.694 -7.505 1.00 0.00 C ATOM 0 H THR A 41 5.668 0.011 -6.056 1.00 0.00 H new ATOM 0 HA THR A 41 5.483 2.718 -5.084 1.00 0.00 H new ATOM 0 HB THR A 41 3.903 3.333 -6.949 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.456 2.335 -9.017 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.680 4.183 -8.448 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.049 4.447 -6.727 1.00 0.00 H new ATOM 0 HG23 THR A 41 6.853 3.133 -7.618 1.00 0.00 H new ATOM 536 N LEU A 42 3.007 2.382 -4.611 1.00 0.00 N ATOM 537 CA LEU A 42 1.725 2.030 -4.015 1.00 0.00 C ATOM 538 C LEU A 42 0.686 3.095 -4.335 1.00 0.00 C ATOM 539 O LEU A 42 0.705 4.188 -3.770 1.00 0.00 O ATOM 540 CB LEU A 42 1.881 1.871 -2.500 1.00 0.00 C ATOM 541 CG LEU A 42 0.646 1.365 -1.743 1.00 0.00 C ATOM 542 CD1 LEU A 42 -0.482 2.389 -1.794 1.00 0.00 C ATOM 543 CD2 LEU A 42 0.180 0.027 -2.309 1.00 0.00 C ATOM 0 H LEU A 42 3.265 3.363 -4.502 1.00 0.00 H new ATOM 0 HA LEU A 42 1.387 1.082 -4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.705 1.183 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.168 2.836 -2.082 1.00 0.00 H new ATOM 0 HG LEU A 42 0.926 1.220 -0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.346 2.006 -1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.149 3.321 -1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.759 2.573 -2.832 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.697 -0.315 -1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.076 0.147 -3.362 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.979 -0.708 -2.211 1.00 0.00 H new ATOM 555 N ARG A 43 -0.218 2.764 -5.244 1.00 0.00 N ATOM 556 CA ARG A 43 -1.270 3.685 -5.646 1.00 0.00 C ATOM 557 C ARG A 43 -2.390 3.715 -4.603 1.00 0.00 C ATOM 558 O ARG A 43 -2.930 2.672 -4.230 1.00 0.00 O ATOM 559 CB ARG A 43 -1.819 3.273 -7.011 1.00 0.00 C ATOM 560 CG ARG A 43 -1.455 4.217 -8.150 1.00 0.00 C ATOM 561 CD ARG A 43 -1.825 5.665 -7.849 1.00 0.00 C ATOM 562 NE ARG A 43 -1.409 6.569 -8.918 1.00 0.00 N ATOM 563 CZ ARG A 43 -1.924 6.557 -10.148 1.00 0.00 C ATOM 564 NH1 ARG A 43 -2.910 5.722 -10.454 1.00 0.00 N ATOM 565 NH2 ARG A 43 -1.462 7.391 -11.067 1.00 0.00 N ATOM 0 H ARG A 43 -0.244 1.862 -5.719 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.852 4.689 -5.719 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.450 2.276 -7.251 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.905 3.204 -6.946 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.384 4.152 -8.344 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.963 3.897 -9.059 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.903 5.742 -7.708 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.358 5.971 -6.913 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.680 7.251 -8.711 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.277 5.085 -9.747 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.300 5.717 -11.396 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.712 8.042 -10.834 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.856 7.382 -12.008 1.00 0.00 H new ATOM 579 N ILE A 44 -2.717 4.925 -4.135 1.00 0.00 N ATOM 580 CA ILE A 44 -3.754 5.127 -3.115 1.00 0.00 C ATOM 581 C ILE A 44 -5.009 5.797 -3.688 1.00 0.00 C ATOM 582 O ILE A 44 -5.025 7.005 -3.922 1.00 0.00 O ATOM 583 CB ILE A 44 -3.181 6.002 -1.965 1.00 0.00 C ATOM 584 CG1 ILE A 44 -2.010 5.283 -1.293 1.00 0.00 C ATOM 585 CG2 ILE A 44 -4.235 6.383 -0.931 1.00 0.00 C ATOM 586 CD1 ILE A 44 -1.369 6.079 -0.176 1.00 0.00 C ATOM 0 H ILE A 44 -2.273 5.788 -4.450 1.00 0.00 H new ATOM 0 HA ILE A 44 -4.046 4.146 -2.741 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.832 6.932 -2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.360 4.331 -0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.255 5.055 -2.045 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.777 6.993 -0.153 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.031 6.949 -1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.651 5.479 -0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.547 5.507 0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.988 7.020 -0.572 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.110 6.284 0.596 1.00 0.00 H new ATOM 598 N GLU A 45 -6.067 5.002 -3.906 1.00 0.00 N ATOM 599 CA GLU A 45 -7.315 5.522 -4.438 1.00 0.00 C ATOM 600 C GLU A 45 -8.461 5.252 -3.485 1.00 0.00 C ATOM 601 O GLU A 45 -8.526 4.178 -2.839 1.00 0.00 O ATOM 602 CB GLU A 45 -7.653 4.919 -5.811 1.00 0.00 C ATOM 603 CG GLU A 45 -9.046 5.298 -6.314 1.00 0.00 C ATOM 604 CD GLU A 45 -9.539 4.421 -7.452 1.00 0.00 C ATOM 605 OE1 GLU A 45 -8.928 3.361 -7.698 1.00 0.00 O ATOM 606 OE2 GLU A 45 -10.555 4.782 -8.078 1.00 0.00 O ATOM 0 H GLU A 45 -6.074 3.999 -3.719 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.179 6.597 -4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.910 5.249 -6.537 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.579 3.833 -5.751 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.752 5.236 -5.486 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.034 6.336 -6.645 1.00 0.00 H new ATOM 613 N MET A 46 -9.355 6.249 -3.441 1.00 0.00 N ATOM 614 CA MET A 46 -10.558 6.239 -2.620 1.00 0.00 C ATOM 615 C MET A 46 -11.800 6.307 -3.508 1.00 0.00 C ATOM 616 O MET A 46 -11.894 7.154 -4.400 1.00 0.00 O ATOM 617 CB MET A 46 -10.526 7.426 -1.653 1.00 0.00 C ATOM 618 CG MET A 46 -9.408 7.345 -0.625 1.00 0.00 C ATOM 619 SD MET A 46 -9.032 8.927 0.151 1.00 0.00 S ATOM 620 CE MET A 46 -7.762 9.551 -0.949 1.00 0.00 C ATOM 0 H MET A 46 -9.253 7.102 -3.991 1.00 0.00 H new ATOM 0 HA MET A 46 -10.596 5.314 -2.045 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.416 8.347 -2.225 1.00 0.00 H new ATOM 0 HB3 MET A 46 -11.482 7.486 -1.133 1.00 0.00 H new ATOM 0 HG2 MET A 46 -9.686 6.627 0.147 1.00 0.00 H new ATOM 0 HG3 MET A 46 -8.508 6.962 -1.107 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.831 10.637 -1.006 1.00 0.00 H new ATOM 0 HE2 MET A 46 -6.780 9.269 -0.568 1.00 0.00 H new ATOM 0 HE3 MET A 46 -7.901 9.126 -1.943 1.00 0.00 H new ATOM 630 N ASP A 47 -12.735 5.391 -3.261 1.00 0.00 N ATOM 631 CA ASP A 47 -13.976 5.295 -4.033 1.00 0.00 C ATOM 632 C ASP A 47 -14.608 6.656 -4.318 1.00 0.00 C ATOM 633 O ASP A 47 -15.316 6.819 -5.311 1.00 0.00 O ATOM 634 CB ASP A 47 -14.981 4.404 -3.301 1.00 0.00 C ATOM 635 CG ASP A 47 -16.268 4.213 -4.082 1.00 0.00 C ATOM 636 OD1 ASP A 47 -16.202 3.688 -5.214 1.00 0.00 O ATOM 637 OD2 ASP A 47 -17.338 4.587 -3.561 1.00 0.00 O ATOM 0 H ASP A 47 -12.655 4.694 -2.521 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.713 4.855 -4.995 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.528 3.431 -3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -15.211 4.843 -2.330 1.00 0.00 H new ATOM 642 N ASP A 48 -14.360 7.628 -3.452 1.00 0.00 N ATOM 643 CA ASP A 48 -14.926 8.960 -3.639 1.00 0.00 C ATOM 644 C ASP A 48 -14.325 9.654 -4.866 1.00 0.00 C ATOM 645 O ASP A 48 -14.786 10.722 -5.269 1.00 0.00 O ATOM 646 CB ASP A 48 -14.727 9.817 -2.385 1.00 0.00 C ATOM 647 CG ASP A 48 -13.275 10.148 -2.119 1.00 0.00 C ATOM 648 OD1 ASP A 48 -12.454 9.213 -2.059 1.00 0.00 O ATOM 649 OD2 ASP A 48 -12.961 11.346 -1.959 1.00 0.00 O ATOM 0 H ASP A 48 -13.778 7.524 -2.621 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.996 8.843 -3.811 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -15.291 10.743 -2.492 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -15.138 9.291 -1.523 1.00 0.00 H new ATOM 654 N GLY A 49 -13.307 9.035 -5.467 1.00 0.00 N ATOM 655 CA GLY A 49 -12.679 9.603 -6.647 1.00 0.00 C ATOM 656 C GLY A 49 -11.372 10.304 -6.347 1.00 0.00 C ATOM 657 O GLY A 49 -10.906 11.128 -7.135 1.00 0.00 O ATOM 0 H GLY A 49 -12.908 8.150 -5.155 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.500 8.810 -7.373 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.366 10.311 -7.111 1.00 0.00 H new ATOM 661 N ARG A 50 -10.773 9.975 -5.210 1.00 0.00 N ATOM 662 CA ARG A 50 -9.502 10.579 -4.816 1.00 0.00 C ATOM 663 C ARG A 50 -8.346 9.604 -5.007 1.00 0.00 C ATOM 664 O ARG A 50 -8.342 8.515 -4.436 1.00 0.00 O ATOM 665 CB ARG A 50 -9.566 11.051 -3.365 1.00 0.00 C ATOM 666 CG ARG A 50 -10.589 12.150 -3.135 1.00 0.00 C ATOM 667 CD ARG A 50 -10.221 13.421 -3.884 1.00 0.00 C ATOM 668 NE ARG A 50 -11.201 14.485 -3.669 1.00 0.00 N ATOM 669 CZ ARG A 50 -11.112 15.696 -4.215 1.00 0.00 C ATOM 670 NH1 ARG A 50 -10.090 16.002 -5.005 1.00 0.00 N ATOM 671 NH2 ARG A 50 -12.046 16.603 -3.969 1.00 0.00 N ATOM 0 H ARG A 50 -11.143 9.296 -4.545 1.00 0.00 H new ATOM 0 HA ARG A 50 -9.324 11.441 -5.459 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.805 10.202 -2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.582 11.411 -3.064 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -11.572 11.807 -3.459 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.662 12.363 -2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.238 13.762 -3.559 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -10.147 13.206 -4.950 1.00 0.00 H new ATOM 0 HE ARG A 50 -11.999 14.288 -3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.368 15.308 -5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -10.027 16.931 -5.421 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -12.833 16.373 -3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.978 17.531 -4.387 1.00 0.00 H new ATOM 685 N GLU A 51 -7.364 9.995 -5.813 1.00 0.00 N ATOM 686 CA GLU A 51 -6.210 9.140 -6.073 1.00 0.00 C ATOM 687 C GLU A 51 -4.900 9.841 -5.718 1.00 0.00 C ATOM 688 O GLU A 51 -4.742 11.040 -5.951 1.00 0.00 O ATOM 689 CB GLU A 51 -6.183 8.721 -7.544 1.00 0.00 C ATOM 690 CG GLU A 51 -7.392 7.904 -7.969 1.00 0.00 C ATOM 691 CD GLU A 51 -7.371 7.548 -9.444 1.00 0.00 C ATOM 692 OE1 GLU A 51 -6.414 7.948 -10.138 1.00 0.00 O ATOM 693 OE2 GLU A 51 -8.314 6.872 -9.904 1.00 0.00 O ATOM 0 H GLU A 51 -7.343 10.893 -6.295 1.00 0.00 H new ATOM 0 HA GLU A 51 -6.307 8.257 -5.442 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.122 9.614 -8.166 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.279 8.141 -7.731 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.432 6.988 -7.379 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.300 8.465 -7.748 1.00 0.00 H new ATOM 700 N ILE A 52 -3.960 9.079 -5.164 1.00 0.00 N ATOM 701 CA ILE A 52 -2.655 9.614 -4.784 1.00 0.00 C ATOM 702 C ILE A 52 -1.604 8.503 -4.750 1.00 0.00 C ATOM 703 O ILE A 52 -1.866 7.409 -4.259 1.00 0.00 O ATOM 704 CB ILE A 52 -2.711 10.312 -3.411 1.00 0.00 C ATOM 705 CG1 ILE A 52 -1.350 10.917 -3.059 1.00 0.00 C ATOM 706 CG2 ILE A 52 -3.159 9.337 -2.333 1.00 0.00 C ATOM 707 CD1 ILE A 52 -0.871 11.955 -4.061 1.00 0.00 C ATOM 0 H ILE A 52 -4.079 8.085 -4.968 1.00 0.00 H new ATOM 0 HA ILE A 52 -2.375 10.351 -5.537 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.441 11.120 -3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.410 11.376 -2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.612 10.118 -2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.192 9.848 -1.371 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.151 8.956 -2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.455 8.507 -2.278 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.099 12.341 -3.749 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.779 11.495 -5.045 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.589 12.773 -4.109 1.00 0.00 H new ATOM 719 N THR A 53 -0.420 8.783 -5.290 1.00 0.00 N ATOM 720 CA THR A 53 0.656 7.792 -5.334 1.00 0.00 C ATOM 721 C THR A 53 1.616 7.936 -4.152 1.00 0.00 C ATOM 722 O THR A 53 1.915 9.046 -3.713 1.00 0.00 O ATOM 723 CB THR A 53 1.431 7.917 -6.645 1.00 0.00 C ATOM 724 OG1 THR A 53 2.456 6.942 -6.718 1.00 0.00 O ATOM 725 CG2 THR A 53 2.074 9.273 -6.832 1.00 0.00 C ATOM 0 H THR A 53 -0.180 9.685 -5.702 1.00 0.00 H new ATOM 0 HA THR A 53 0.194 6.807 -5.270 1.00 0.00 H new ATOM 0 HB THR A 53 0.691 7.771 -7.432 1.00 0.00 H new ATOM 0 HG1 THR A 53 2.939 7.038 -7.565 1.00 0.00 H new ATOM 0 HG21 THR A 53 2.608 9.295 -7.782 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.304 10.044 -6.831 1.00 0.00 H new ATOM 0 HG23 THR A 53 2.774 9.459 -6.018 1.00 0.00 H new ATOM 733 N VAL A 54 2.102 6.800 -3.651 1.00 0.00 N ATOM 734 CA VAL A 54 3.036 6.786 -2.528 1.00 0.00 C ATOM 735 C VAL A 54 3.935 5.542 -2.575 1.00 0.00 C ATOM 736 O VAL A 54 3.440 4.419 -2.641 1.00 0.00 O ATOM 737 CB VAL A 54 2.292 6.817 -1.178 1.00 0.00 C ATOM 738 CG1 VAL A 54 3.279 6.871 -0.018 1.00 0.00 C ATOM 739 CG2 VAL A 54 1.335 8.000 -1.125 1.00 0.00 C ATOM 0 H VAL A 54 1.862 5.875 -4.008 1.00 0.00 H new ATOM 0 HA VAL A 54 3.652 7.681 -2.615 1.00 0.00 H new ATOM 0 HB VAL A 54 1.711 5.899 -1.086 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.732 6.892 0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.921 5.991 -0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.891 7.769 -0.103 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.818 8.007 -0.165 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.896 8.927 -1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.605 7.914 -1.930 1.00 0.00 H new ATOM 749 N PRO A 55 5.271 5.722 -2.546 1.00 0.00 N ATOM 750 CA PRO A 55 6.225 4.600 -2.587 1.00 0.00 C ATOM 751 C PRO A 55 6.116 3.689 -1.363 1.00 0.00 C ATOM 752 O PRO A 55 6.271 4.138 -0.230 1.00 0.00 O ATOM 753 CB PRO A 55 7.599 5.285 -2.612 1.00 0.00 C ATOM 754 CG PRO A 55 7.330 6.698 -3.002 1.00 0.00 C ATOM 755 CD PRO A 55 5.961 7.019 -2.480 1.00 0.00 C ATOM 0 HA PRO A 55 6.039 3.953 -3.445 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.082 5.232 -1.636 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.266 4.801 -3.325 1.00 0.00 H new ATOM 0 HG2 PRO A 55 8.077 7.369 -2.577 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.373 6.819 -4.084 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.998 7.406 -1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.463 7.773 -3.090 1.00 0.00 H new ATOM 763 N LYS A 56 5.849 2.405 -1.603 1.00 0.00 N ATOM 764 CA LYS A 56 5.722 1.430 -0.520 1.00 0.00 C ATOM 765 C LYS A 56 6.986 0.591 -0.348 1.00 0.00 C ATOM 766 O LYS A 56 7.048 -0.261 0.538 1.00 0.00 O ATOM 767 CB LYS A 56 4.533 0.500 -0.760 1.00 0.00 C ATOM 768 CG LYS A 56 4.622 -0.276 -2.066 1.00 0.00 C ATOM 769 CD LYS A 56 3.479 -1.269 -2.207 1.00 0.00 C ATOM 770 CE LYS A 56 3.506 -2.316 -1.104 1.00 0.00 C ATOM 771 NZ LYS A 56 4.783 -3.081 -1.093 1.00 0.00 N ATOM 0 H LYS A 56 5.717 2.016 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 56 5.563 2.002 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 56 4.461 -0.205 0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.616 1.089 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.606 0.420 -2.905 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.573 -0.807 -2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.528 -0.736 -2.180 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.542 -1.761 -3.178 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.366 -1.829 -0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.672 -3.005 -1.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.579 -4.095 -0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 5.290 -2.923 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 5.373 -2.760 -0.299 1.00 0.00 H new ATOM 785 N GLY A 57 7.987 0.814 -1.198 1.00 0.00 N ATOM 786 CA GLY A 57 9.217 0.040 -1.107 1.00 0.00 C ATOM 787 C GLY A 57 9.772 -0.019 0.303 1.00 0.00 C ATOM 788 O GLY A 57 10.492 -0.954 0.654 1.00 0.00 O ATOM 0 H GLY A 57 7.970 1.511 -1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 57 9.030 -0.974 -1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 57 9.965 0.476 -1.769 1.00 0.00 H new ATOM 792 N ILE A 58 9.421 0.967 1.117 1.00 0.00 N ATOM 793 CA ILE A 58 9.864 1.017 2.495 1.00 0.00 C ATOM 794 C ILE A 58 8.819 1.727 3.344 1.00 0.00 C ATOM 795 O ILE A 58 9.092 2.769 3.942 1.00 0.00 O ATOM 796 CB ILE A 58 11.220 1.744 2.654 1.00 0.00 C ATOM 797 CG1 ILE A 58 12.268 1.173 1.690 1.00 0.00 C ATOM 798 CG2 ILE A 58 11.707 1.644 4.095 1.00 0.00 C ATOM 799 CD1 ILE A 58 12.101 1.646 0.262 1.00 0.00 C ATOM 0 H ILE A 58 8.826 1.747 0.839 1.00 0.00 H new ATOM 0 HA ILE A 58 9.996 -0.013 2.827 1.00 0.00 H new ATOM 0 HB ILE A 58 11.074 2.795 2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 58 13.262 1.450 2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.214 0.085 1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 58 12.662 2.160 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 58 10.976 2.105 4.759 1.00 0.00 H new ATOM 0 HG23 ILE A 58 11.832 0.595 4.365 1.00 0.00 H new ATOM 0 HD11 ILE A 58 12.877 1.202 -0.362 1.00 0.00 H new ATOM 0 HD12 ILE A 58 11.121 1.345 -0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.185 2.732 0.226 1.00 0.00 H new ATOM 811 N ALA A 59 7.608 1.179 3.375 1.00 0.00 N ATOM 812 CA ALA A 59 6.529 1.802 4.138 1.00 0.00 C ATOM 813 C ALA A 59 5.554 0.801 4.761 1.00 0.00 C ATOM 814 O ALA A 59 4.762 0.172 4.061 1.00 0.00 O ATOM 815 CB ALA A 59 5.769 2.779 3.252 1.00 0.00 C ATOM 0 H ALA A 59 7.350 0.319 2.890 1.00 0.00 H new ATOM 0 HA ALA A 59 7.003 2.325 4.969 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.965 3.241 3.826 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.450 3.551 2.894 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.347 2.245 2.401 1.00 0.00 H new ATOM 821 N VAL A 60 5.581 0.696 6.090 1.00 0.00 N ATOM 822 CA VAL A 60 4.666 -0.192 6.805 1.00 0.00 C ATOM 823 C VAL A 60 3.262 0.396 6.805 1.00 0.00 C ATOM 824 O VAL A 60 3.081 1.578 7.095 1.00 0.00 O ATOM 825 CB VAL A 60 5.108 -0.428 8.263 1.00 0.00 C ATOM 826 CG1 VAL A 60 5.133 0.882 9.039 1.00 0.00 C ATOM 827 CG2 VAL A 60 4.191 -1.438 8.940 1.00 0.00 C ATOM 0 H VAL A 60 6.224 1.213 6.690 1.00 0.00 H new ATOM 0 HA VAL A 60 4.677 -1.150 6.285 1.00 0.00 H new ATOM 0 HB VAL A 60 6.120 -0.834 8.253 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.448 0.691 10.065 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.833 1.571 8.567 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.136 1.323 9.041 1.00 0.00 H new ATOM 0 HG21 VAL A 60 4.517 -1.593 9.968 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.168 -1.061 8.936 1.00 0.00 H new ATOM 0 HG23 VAL A 60 4.230 -2.384 8.400 1.00 0.00 H new ATOM 837 N PHE A 61 2.269 -0.422 6.477 1.00 0.00 N ATOM 838 CA PHE A 61 0.895 0.054 6.444 1.00 0.00 C ATOM 839 C PHE A 61 -0.098 -1.085 6.627 1.00 0.00 C ATOM 840 O PHE A 61 0.142 -2.215 6.202 1.00 0.00 O ATOM 841 CB PHE A 61 0.621 0.789 5.128 1.00 0.00 C ATOM 842 CG PHE A 61 0.839 -0.050 3.899 1.00 0.00 C ATOM 843 CD1 PHE A 61 0.042 -1.154 3.639 1.00 0.00 C ATOM 844 CD2 PHE A 61 1.850 0.266 3.004 1.00 0.00 C ATOM 845 CE1 PHE A 61 0.245 -1.923 2.510 1.00 0.00 C ATOM 846 CE2 PHE A 61 2.059 -0.500 1.874 1.00 0.00 C ATOM 847 CZ PHE A 61 1.256 -1.597 1.626 1.00 0.00 C ATOM 0 H PHE A 61 2.388 -1.405 6.233 1.00 0.00 H new ATOM 0 HA PHE A 61 0.763 0.746 7.276 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -0.408 1.148 5.132 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.264 1.667 5.074 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.747 -1.416 4.328 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.482 1.121 3.193 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -0.386 -2.778 2.318 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.849 -0.242 1.185 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.418 -2.198 0.744 1.00 0.00 H new ATOM 857 N HIS A 62 -1.221 -0.767 7.259 1.00 0.00 N ATOM 858 CA HIS A 62 -2.271 -1.744 7.503 1.00 0.00 C ATOM 859 C HIS A 62 -3.486 -1.407 6.644 1.00 0.00 C ATOM 860 O HIS A 62 -3.984 -0.282 6.684 1.00 0.00 O ATOM 861 CB HIS A 62 -2.655 -1.739 8.984 1.00 0.00 C ATOM 862 CG HIS A 62 -1.483 -1.839 9.911 1.00 0.00 C ATOM 863 ND1 HIS A 62 -0.615 -2.911 9.922 1.00 0.00 N ATOM 864 CD2 HIS A 62 -1.035 -0.986 10.864 1.00 0.00 C ATOM 865 CE1 HIS A 62 0.313 -2.714 10.842 1.00 0.00 C ATOM 866 NE2 HIS A 62 0.081 -1.553 11.425 1.00 0.00 N ATOM 0 H HIS A 62 -1.427 0.167 7.613 1.00 0.00 H new ATOM 0 HA HIS A 62 -1.910 -2.738 7.240 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -3.204 -0.824 9.205 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -3.332 -2.571 9.177 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.475 -0.037 11.132 1.00 0.00 H new ATOM 0 HE1 HIS A 62 1.123 -3.388 11.077 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.641 -1.143 12.172 1.00 0.00 H new ATOM 875 N PHE A 63 -3.960 -2.370 5.857 1.00 0.00 N ATOM 876 CA PHE A 63 -5.110 -2.125 4.991 1.00 0.00 C ATOM 877 C PHE A 63 -6.357 -2.835 5.506 1.00 0.00 C ATOM 878 O PHE A 63 -6.310 -4.001 5.899 1.00 0.00 O ATOM 879 CB PHE A 63 -4.801 -2.546 3.546 1.00 0.00 C ATOM 880 CG PHE A 63 -4.697 -4.029 3.324 1.00 0.00 C ATOM 881 CD1 PHE A 63 -5.826 -4.832 3.365 1.00 0.00 C ATOM 882 CD2 PHE A 63 -3.472 -4.616 3.049 1.00 0.00 C ATOM 883 CE1 PHE A 63 -5.736 -6.191 3.139 1.00 0.00 C ATOM 884 CE2 PHE A 63 -3.376 -5.975 2.819 1.00 0.00 C ATOM 885 CZ PHE A 63 -4.508 -6.765 2.866 1.00 0.00 C ATOM 0 H PHE A 63 -3.573 -3.312 5.801 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.311 -1.054 5.002 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.580 -2.150 2.894 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -3.863 -2.082 3.241 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -6.788 -4.389 3.576 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -2.583 -4.004 3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -6.624 -6.805 3.175 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -2.416 -6.420 2.602 1.00 0.00 H new ATOM 0 HZ PHE A 63 -4.434 -7.828 2.690 1.00 0.00 H new ATOM 895 N ARG A 64 -7.472 -2.110 5.510 1.00 0.00 N ATOM 896 CA ARG A 64 -8.743 -2.648 5.981 1.00 0.00 C ATOM 897 C ARG A 64 -9.611 -3.102 4.814 1.00 0.00 C ATOM 898 O ARG A 64 -9.452 -2.632 3.687 1.00 0.00 O ATOM 899 CB ARG A 64 -9.495 -1.591 6.793 1.00 0.00 C ATOM 900 CG ARG A 64 -8.784 -1.168 8.066 1.00 0.00 C ATOM 901 CD ARG A 64 -8.709 -2.311 9.065 1.00 0.00 C ATOM 902 NE ARG A 64 -10.034 -2.801 9.440 1.00 0.00 N ATOM 903 CZ ARG A 64 -10.926 -2.086 10.122 1.00 0.00 C ATOM 904 NH1 ARG A 64 -10.623 -0.868 10.553 1.00 0.00 N ATOM 905 NH2 ARG A 64 -12.120 -2.597 10.388 1.00 0.00 N ATOM 0 H ARG A 64 -7.520 -1.143 5.190 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.529 -3.510 6.613 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -9.653 -0.712 6.168 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.480 -1.979 7.051 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.777 -0.826 7.826 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -9.309 -0.324 8.515 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.128 -3.128 8.637 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.180 -1.977 9.958 1.00 0.00 H new ATOM 0 HE ARG A 64 -10.291 -3.748 9.162 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -9.702 -0.474 10.362 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -11.311 -0.326 11.075 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -12.355 -3.537 10.070 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -12.804 -2.050 10.911 1.00 0.00 H new ATOM 919 N THR A 65 -10.542 -4.007 5.096 1.00 0.00 N ATOM 920 CA THR A 65 -11.451 -4.514 4.077 1.00 0.00 C ATOM 921 C THR A 65 -12.886 -4.117 4.406 1.00 0.00 C ATOM 922 O THR A 65 -13.306 -4.205 5.562 1.00 0.00 O ATOM 923 CB THR A 65 -11.343 -6.034 3.967 1.00 0.00 C ATOM 924 OG1 THR A 65 -10.009 -6.427 3.700 1.00 0.00 O ATOM 925 CG2 THR A 65 -12.218 -6.618 2.880 1.00 0.00 C ATOM 0 H THR A 65 -10.686 -4.405 6.024 1.00 0.00 H new ATOM 0 HA THR A 65 -11.171 -4.075 3.119 1.00 0.00 H new ATOM 0 HB THR A 65 -11.681 -6.416 4.930 1.00 0.00 H new ATOM 0 HG1 THR A 65 -9.962 -7.404 3.635 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.094 -7.701 2.855 1.00 0.00 H new ATOM 0 HG22 THR A 65 -13.261 -6.377 3.084 1.00 0.00 H new ATOM 0 HG23 THR A 65 -11.930 -6.198 1.916 1.00 0.00 H new ATOM 933 N PRO A 66 -13.658 -3.668 3.395 1.00 0.00 N ATOM 934 CA PRO A 66 -15.052 -3.246 3.578 1.00 0.00 C ATOM 935 C PRO A 66 -15.859 -4.212 4.439 1.00 0.00 C ATOM 936 O PRO A 66 -16.694 -3.793 5.239 1.00 0.00 O ATOM 937 CB PRO A 66 -15.595 -3.221 2.151 1.00 0.00 C ATOM 938 CG PRO A 66 -14.411 -2.895 1.309 1.00 0.00 C ATOM 939 CD PRO A 66 -13.225 -3.529 1.988 1.00 0.00 C ATOM 0 HA PRO A 66 -15.120 -2.292 4.100 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -16.027 -4.182 1.874 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -16.381 -2.474 2.038 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -14.534 -3.283 0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -14.280 -1.816 1.223 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -12.981 -4.495 1.547 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -12.335 -2.906 1.903 1.00 0.00 H new ATOM 947 N GLN A 67 -15.602 -5.506 4.275 1.00 0.00 N ATOM 948 CA GLN A 67 -16.307 -6.523 5.048 1.00 0.00 C ATOM 949 C GLN A 67 -15.996 -6.392 6.538 1.00 0.00 C ATOM 950 O GLN A 67 -16.699 -6.952 7.379 1.00 0.00 O ATOM 951 CB GLN A 67 -15.937 -7.925 4.556 1.00 0.00 C ATOM 952 CG GLN A 67 -16.481 -8.256 3.174 1.00 0.00 C ATOM 953 CD GLN A 67 -15.961 -7.323 2.097 1.00 0.00 C ATOM 954 OE1 GLN A 67 -14.756 -7.249 1.854 1.00 0.00 O ATOM 955 NE2 GLN A 67 -16.870 -6.608 1.445 1.00 0.00 N ATOM 0 H GLN A 67 -14.915 -5.874 3.617 1.00 0.00 H new ATOM 0 HA GLN A 67 -17.377 -6.370 4.905 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -14.851 -8.019 4.541 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -16.311 -8.660 5.269 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -16.213 -9.282 2.920 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -17.570 -8.207 3.196 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -17.858 -6.702 1.681 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -16.580 -5.964 0.708 1.00 0.00 H new ATOM 964 N GLY A 68 -14.940 -5.648 6.856 1.00 0.00 N ATOM 965 CA GLY A 68 -14.554 -5.457 8.241 1.00 0.00 C ATOM 966 C GLY A 68 -13.362 -6.307 8.625 1.00 0.00 C ATOM 967 O GLY A 68 -13.393 -7.009 9.635 1.00 0.00 O ATOM 0 H GLY A 68 -14.345 -5.174 6.177 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -14.318 -4.406 8.409 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -15.396 -5.702 8.888 1.00 0.00 H new ATOM 971 N GLU A 69 -12.306 -6.248 7.816 1.00 0.00 N ATOM 972 CA GLU A 69 -11.104 -7.034 8.087 1.00 0.00 C ATOM 973 C GLU A 69 -9.869 -6.143 8.206 1.00 0.00 C ATOM 974 O GLU A 69 -9.832 -5.036 7.669 1.00 0.00 O ATOM 975 CB GLU A 69 -10.887 -8.077 6.990 1.00 0.00 C ATOM 976 CG GLU A 69 -12.071 -9.008 6.792 1.00 0.00 C ATOM 977 CD GLU A 69 -12.409 -9.795 8.042 1.00 0.00 C ATOM 978 OE1 GLU A 69 -11.537 -10.550 8.523 1.00 0.00 O ATOM 979 OE2 GLU A 69 -13.545 -9.655 8.543 1.00 0.00 O ATOM 0 H GLU A 69 -12.257 -5.671 6.976 1.00 0.00 H new ATOM 0 HA GLU A 69 -11.252 -7.541 9.040 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -10.677 -7.566 6.051 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.006 -8.670 7.234 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -12.940 -8.425 6.488 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -11.852 -9.701 5.979 1.00 0.00 H new ATOM 986 N LEU A 70 -8.860 -6.644 8.913 1.00 0.00 N ATOM 987 CA LEU A 70 -7.614 -5.911 9.110 1.00 0.00 C ATOM 988 C LEU A 70 -6.419 -6.739 8.651 1.00 0.00 C ATOM 989 O LEU A 70 -6.274 -7.902 9.031 1.00 0.00 O ATOM 990 CB LEU A 70 -7.451 -5.531 10.584 1.00 0.00 C ATOM 991 CG LEU A 70 -6.104 -4.901 10.952 1.00 0.00 C ATOM 992 CD1 LEU A 70 -5.863 -3.637 10.141 1.00 0.00 C ATOM 993 CD2 LEU A 70 -6.049 -4.598 12.443 1.00 0.00 C ATOM 0 H LEU A 70 -8.882 -7.560 9.361 1.00 0.00 H new ATOM 0 HA LEU A 70 -7.655 -5.002 8.510 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -8.245 -4.834 10.853 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -7.593 -6.425 11.191 1.00 0.00 H new ATOM 0 HG LEU A 70 -5.315 -5.614 10.715 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -4.901 -3.205 10.418 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -5.859 -3.881 9.079 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -6.656 -2.917 10.345 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -5.086 -4.151 12.688 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -6.848 -3.904 12.703 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -6.174 -5.522 13.007 1.00 0.00 H new ATOM 1005 N VAL A 71 -5.565 -6.138 7.828 1.00 0.00 N ATOM 1006 CA VAL A 71 -4.385 -6.826 7.319 1.00 0.00 C ATOM 1007 C VAL A 71 -3.131 -5.973 7.494 1.00 0.00 C ATOM 1008 O VAL A 71 -3.195 -4.743 7.465 1.00 0.00 O ATOM 1009 CB VAL A 71 -4.542 -7.181 5.831 1.00 0.00 C ATOM 1010 CG1 VAL A 71 -3.348 -7.986 5.339 1.00 0.00 C ATOM 1011 CG2 VAL A 71 -5.840 -7.937 5.594 1.00 0.00 C ATOM 0 H VAL A 71 -5.668 -5.178 7.500 1.00 0.00 H new ATOM 0 HA VAL A 71 -4.281 -7.744 7.897 1.00 0.00 H new ATOM 0 HB VAL A 71 -4.581 -6.253 5.261 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.481 -8.226 4.284 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -2.437 -7.401 5.466 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -3.270 -8.909 5.914 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -5.932 -8.179 4.535 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -5.837 -8.858 6.178 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.683 -7.317 5.899 1.00 0.00 H new ATOM 1021 N GLU A 72 -1.994 -6.637 7.672 1.00 0.00 N ATOM 1022 CA GLU A 72 -0.723 -5.944 7.851 1.00 0.00 C ATOM 1023 C GLU A 72 0.230 -6.232 6.696 1.00 0.00 C ATOM 1024 O GLU A 72 0.382 -7.379 6.272 1.00 0.00 O ATOM 1025 CB GLU A 72 -0.078 -6.361 9.176 1.00 0.00 C ATOM 1026 CG GLU A 72 1.265 -5.698 9.436 1.00 0.00 C ATOM 1027 CD GLU A 72 1.895 -6.151 10.738 1.00 0.00 C ATOM 1028 OE1 GLU A 72 2.145 -7.366 10.886 1.00 0.00 O ATOM 1029 OE2 GLU A 72 2.140 -5.292 11.610 1.00 0.00 O ATOM 0 H GLU A 72 -1.926 -7.654 7.696 1.00 0.00 H new ATOM 0 HA GLU A 72 -0.923 -4.873 7.868 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -0.757 -6.118 9.993 1.00 0.00 H new ATOM 0 HB3 GLU A 72 0.054 -7.443 9.181 1.00 0.00 H new ATOM 0 HG2 GLU A 72 1.942 -5.921 8.612 1.00 0.00 H new ATOM 0 HG3 GLU A 72 1.134 -4.616 9.457 1.00 0.00 H new ATOM 1036 N ILE A 73 0.876 -5.183 6.200 1.00 0.00 N ATOM 1037 CA ILE A 73 1.825 -5.310 5.101 1.00 0.00 C ATOM 1038 C ILE A 73 2.977 -4.334 5.296 1.00 0.00 C ATOM 1039 O ILE A 73 2.833 -3.135 5.063 1.00 0.00 O ATOM 1040 CB ILE A 73 1.148 -5.039 3.739 1.00 0.00 C ATOM 1041 CG1 ILE A 73 -0.029 -5.994 3.530 1.00 0.00 C ATOM 1042 CG2 ILE A 73 2.151 -5.174 2.600 1.00 0.00 C ATOM 1043 CD1 ILE A 73 0.379 -7.453 3.447 1.00 0.00 C ATOM 0 H ILE A 73 0.759 -4.230 6.544 1.00 0.00 H new ATOM 0 HA ILE A 73 2.201 -6.333 5.100 1.00 0.00 H new ATOM 0 HB ILE A 73 0.771 -4.016 3.742 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -0.737 -5.870 4.350 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -0.551 -5.719 2.614 1.00 0.00 H new ATOM 0 HG21 ILE A 73 1.652 -4.979 1.651 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.959 -4.456 2.740 1.00 0.00 H new ATOM 0 HG23 ILE A 73 2.561 -6.184 2.594 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -0.507 -8.071 3.299 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.063 -7.592 2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.874 -7.746 4.373 1.00 0.00 H new ATOM 1055 N ASP A 74 4.119 -4.848 5.743 1.00 0.00 N ATOM 1056 CA ASP A 74 5.280 -4.004 5.983 1.00 0.00 C ATOM 1057 C ASP A 74 5.973 -3.607 4.682 1.00 0.00 C ATOM 1058 O ASP A 74 6.766 -4.361 4.124 1.00 0.00 O ATOM 1059 CB ASP A 74 6.261 -4.698 6.935 1.00 0.00 C ATOM 1060 CG ASP A 74 6.627 -6.103 6.492 1.00 0.00 C ATOM 1061 OD1 ASP A 74 7.303 -6.244 5.452 1.00 0.00 O ATOM 1062 OD2 ASP A 74 6.238 -7.063 7.187 1.00 0.00 O ATOM 0 H ASP A 74 4.263 -5.837 5.944 1.00 0.00 H new ATOM 0 HA ASP A 74 4.928 -3.086 6.454 1.00 0.00 H new ATOM 0 HB2 ASP A 74 7.169 -4.099 7.012 1.00 0.00 H new ATOM 0 HB3 ASP A 74 5.822 -4.740 7.932 1.00 0.00 H new ATOM 1067 N GLY A 75 5.673 -2.396 4.225 1.00 0.00 N ATOM 1068 CA GLY A 75 6.266 -1.868 3.013 1.00 0.00 C ATOM 1069 C GLY A 75 7.781 -1.885 3.040 1.00 0.00 C ATOM 1070 O GLY A 75 8.415 -1.639 2.020 1.00 0.00 O ATOM 0 H GLY A 75 5.018 -1.762 4.683 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.917 -2.450 2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.922 -0.845 2.863 1.00 0.00 H new ATOM 1074 N ARG A 76 8.365 -2.119 4.211 1.00 0.00 N ATOM 1075 CA ARG A 76 9.811 -2.132 4.350 1.00 0.00 C ATOM 1076 C ARG A 76 10.409 -3.373 3.701 1.00 0.00 C ATOM 1077 O ARG A 76 11.169 -3.281 2.737 1.00 0.00 O ATOM 1078 CB ARG A 76 10.196 -2.068 5.834 1.00 0.00 C ATOM 1079 CG ARG A 76 11.668 -1.773 6.095 1.00 0.00 C ATOM 1080 CD ARG A 76 12.575 -2.909 5.647 1.00 0.00 C ATOM 1081 NE ARG A 76 13.958 -2.705 6.072 1.00 0.00 N ATOM 1082 CZ ARG A 76 14.946 -3.560 5.818 1.00 0.00 C ATOM 1083 NH1 ARG A 76 14.707 -4.678 5.143 1.00 0.00 N ATOM 1084 NH2 ARG A 76 16.175 -3.298 6.240 1.00 0.00 N ATOM 0 H ARG A 76 7.856 -2.302 5.076 1.00 0.00 H new ATOM 0 HA ARG A 76 10.214 -1.257 3.840 1.00 0.00 H new ATOM 0 HB2 ARG A 76 9.593 -1.300 6.319 1.00 0.00 H new ATOM 0 HB3 ARG A 76 9.940 -3.018 6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 76 11.951 -0.859 5.573 1.00 0.00 H new ATOM 0 HG3 ARG A 76 11.816 -1.591 7.159 1.00 0.00 H new ATOM 0 HD2 ARG A 76 12.206 -3.850 6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 76 12.538 -2.995 4.561 1.00 0.00 H new ATOM 0 HE ARG A 76 14.179 -1.857 6.594 1.00 0.00 H new ATOM 0 HH11 ARG A 76 13.763 -4.885 4.817 1.00 0.00 H new ATOM 0 HH12 ARG A 76 15.467 -5.330 4.951 1.00 0.00 H new ATOM 0 HH21 ARG A 76 16.364 -2.441 6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 76 16.932 -3.954 6.045 1.00 0.00 H new