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 38 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 40 ASN : amide:sc= -4.69! K(o=-5.6!,f=-1.4) USER MOD Set 1.3: A 41 THR OG1 : rot 180:sc= -0.912 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -164:sc= -1.72! USER MOD Single : A 24 HIS : no HD1:sc= -0.897 K(o=-0.9,f=-3) USER MOD Single : A 28 GLN : amide:sc= -0.845 K(o=-0.85,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl -119:sc= -0.154 (180deg=-0.688) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 132:sc= -2.85! (180deg=-5.48!) USER MOD Single : A 62 HIS : no HD1:sc= 0 K(o=0,f=-1.8) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -0.879 K(o=-0.88,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 13 -8.418 -3.411 -5.329 1.00 0.00 N ATOM 78 CA ILE A 13 -8.741 -2.027 -5.657 1.00 0.00 C ATOM 79 C ILE A 13 -10.099 -1.631 -5.084 1.00 0.00 C ATOM 80 O ILE A 13 -11.061 -2.395 -5.155 1.00 0.00 O ATOM 81 CB ILE A 13 -8.750 -1.803 -7.182 1.00 0.00 C ATOM 82 CG1 ILE A 13 -7.418 -2.244 -7.791 1.00 0.00 C ATOM 83 CG2 ILE A 13 -9.028 -0.341 -7.512 1.00 0.00 C ATOM 84 CD1 ILE A 13 -6.224 -1.504 -7.229 1.00 0.00 C ATOM 0 HA ILE A 13 -7.967 -1.403 -5.210 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.548 -2.407 -7.613 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.286 -3.313 -7.622 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.453 -2.094 -8.870 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.030 -0.206 -8.594 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.000 -0.056 -7.109 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.254 0.286 -7.069 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.313 -1.867 -7.706 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.334 -0.437 -7.422 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.164 -1.674 -6.154 1.00 0.00 H new ATOM 96 N GLY A 14 -10.168 -0.431 -4.516 1.00 0.00 N ATOM 97 CA GLY A 14 -11.412 0.048 -3.939 1.00 0.00 C ATOM 98 C GLY A 14 -11.431 -0.042 -2.425 1.00 0.00 C ATOM 99 O GLY A 14 -12.481 0.121 -1.803 1.00 0.00 O ATOM 0 H GLY A 14 -9.385 0.219 -4.445 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.571 1.084 -4.239 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.242 -0.532 -4.343 1.00 0.00 H new ATOM 103 N LEU A 15 -10.271 -0.301 -1.828 1.00 0.00 N ATOM 104 CA LEU A 15 -10.164 -0.410 -0.377 1.00 0.00 C ATOM 105 C LEU A 15 -9.392 0.771 0.201 1.00 0.00 C ATOM 106 O LEU A 15 -8.739 1.516 -0.529 1.00 0.00 O ATOM 107 CB LEU A 15 -9.475 -1.721 0.006 1.00 0.00 C ATOM 108 CG LEU A 15 -10.184 -2.990 -0.471 1.00 0.00 C ATOM 109 CD1 LEU A 15 -9.413 -4.227 -0.041 1.00 0.00 C ATOM 110 CD2 LEU A 15 -11.609 -3.035 0.062 1.00 0.00 C ATOM 0 H LEU A 15 -9.392 -0.439 -2.327 1.00 0.00 H new ATOM 0 HA LEU A 15 -11.171 -0.401 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.464 -1.714 -0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.382 -1.761 1.091 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.224 -2.974 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.933 -5.119 -0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.412 -4.199 -0.471 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.340 -4.251 1.046 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -12.099 -3.944 -0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.590 -3.028 1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -12.159 -2.165 -0.297 1.00 0.00 H new ATOM 122 N SER A 16 -9.472 0.936 1.518 1.00 0.00 N ATOM 123 CA SER A 16 -8.778 2.027 2.194 1.00 0.00 C ATOM 124 C SER A 16 -7.421 1.561 2.715 1.00 0.00 C ATOM 125 O SER A 16 -7.195 0.364 2.899 1.00 0.00 O ATOM 126 CB SER A 16 -9.628 2.567 3.345 1.00 0.00 C ATOM 127 OG SER A 16 -10.861 3.082 2.871 1.00 0.00 O ATOM 0 H SER A 16 -10.009 0.329 2.137 1.00 0.00 H new ATOM 0 HA SER A 16 -8.615 2.828 1.473 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.816 1.772 4.067 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.081 3.350 3.869 1.00 0.00 H new ATOM 0 HG SER A 16 -11.387 3.419 3.626 1.00 0.00 H new ATOM 133 N VAL A 17 -6.518 2.510 2.940 1.00 0.00 N ATOM 134 CA VAL A 17 -5.182 2.191 3.428 1.00 0.00 C ATOM 135 C VAL A 17 -4.815 3.031 4.647 1.00 0.00 C ATOM 136 O VAL A 17 -5.330 4.133 4.839 1.00 0.00 O ATOM 137 CB VAL A 17 -4.123 2.419 2.334 1.00 0.00 C ATOM 138 CG1 VAL A 17 -2.753 1.953 2.804 1.00 0.00 C ATOM 139 CG2 VAL A 17 -4.526 1.714 1.048 1.00 0.00 C ATOM 0 H VAL A 17 -6.687 3.505 2.792 1.00 0.00 H new ATOM 0 HA VAL A 17 -5.196 1.138 3.710 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.062 3.488 2.131 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.020 2.124 2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.464 2.512 3.694 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.792 0.889 3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.766 1.886 0.285 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.619 0.644 1.233 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.482 2.106 0.702 1.00 0.00 H new ATOM 149 N ARG A 18 -3.910 2.500 5.462 1.00 0.00 N ATOM 150 CA ARG A 18 -3.450 3.189 6.664 1.00 0.00 C ATOM 151 C ARG A 18 -1.970 2.895 6.892 1.00 0.00 C ATOM 152 O ARG A 18 -1.612 1.868 7.468 1.00 0.00 O ATOM 153 CB ARG A 18 -4.276 2.744 7.876 1.00 0.00 C ATOM 154 CG ARG A 18 -4.135 3.646 9.098 1.00 0.00 C ATOM 155 CD ARG A 18 -2.717 3.653 9.648 1.00 0.00 C ATOM 156 NE ARG A 18 -2.621 4.397 10.903 1.00 0.00 N ATOM 157 CZ ARG A 18 -2.805 5.712 11.003 1.00 0.00 C ATOM 158 NH1 ARG A 18 -3.044 6.442 9.920 1.00 0.00 N ATOM 159 NH2 ARG A 18 -2.738 6.302 12.189 1.00 0.00 N ATOM 0 H ARG A 18 -3.478 1.589 5.311 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.580 4.263 6.533 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.327 2.702 7.589 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.980 1.731 8.150 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.424 4.663 8.832 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.822 3.312 9.875 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.385 2.627 9.808 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.045 4.094 8.912 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.400 3.878 11.753 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.088 5.996 9.004 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.184 7.449 10.004 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.546 5.748 13.024 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.879 7.309 12.266 1.00 0.00 H new ATOM 173 N ILE A 19 -1.115 3.797 6.421 1.00 0.00 N ATOM 174 CA ILE A 19 0.329 3.630 6.555 1.00 0.00 C ATOM 175 C ILE A 19 0.815 3.978 7.958 1.00 0.00 C ATOM 176 O ILE A 19 0.419 4.992 8.535 1.00 0.00 O ATOM 177 CB ILE A 19 1.085 4.500 5.528 1.00 0.00 C ATOM 178 CG1 ILE A 19 0.651 4.130 4.108 1.00 0.00 C ATOM 179 CG2 ILE A 19 2.594 4.345 5.691 1.00 0.00 C ATOM 180 CD1 ILE A 19 1.397 4.895 3.028 1.00 0.00 C ATOM 0 H ILE A 19 -1.397 4.652 5.942 1.00 0.00 H new ATOM 0 HA ILE A 19 0.539 2.577 6.366 1.00 0.00 H new ATOM 0 HB ILE A 19 0.836 5.546 5.708 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.804 3.061 3.957 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.418 4.317 4.003 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.105 4.967 4.957 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.885 4.655 6.695 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.871 3.302 5.538 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.039 4.582 2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.224 5.964 3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.464 4.688 3.107 1.00 0.00 H new ATOM 192 N ALA A 20 1.695 3.135 8.492 1.00 0.00 N ATOM 193 CA ALA A 20 2.264 3.349 9.816 1.00 0.00 C ATOM 194 C ALA A 20 3.714 3.810 9.702 1.00 0.00 C ATOM 195 O ALA A 20 4.226 4.513 10.574 1.00 0.00 O ATOM 196 CB ALA A 20 2.166 2.079 10.650 1.00 0.00 C ATOM 0 H ALA A 20 2.030 2.293 8.023 1.00 0.00 H new ATOM 0 HA ALA A 20 1.694 4.131 10.318 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.596 2.257 11.636 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.119 1.794 10.757 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.713 1.276 10.156 1.00 0.00 H new ATOM 202 N ARG A 21 4.358 3.421 8.608 1.00 0.00 N ATOM 203 CA ARG A 21 5.736 3.796 8.347 1.00 0.00 C ATOM 204 C ARG A 21 5.969 3.949 6.852 1.00 0.00 C ATOM 205 O ARG A 21 5.400 3.217 6.044 1.00 0.00 O ATOM 206 CB ARG A 21 6.706 2.765 8.919 1.00 0.00 C ATOM 207 CG ARG A 21 8.169 3.123 8.713 1.00 0.00 C ATOM 208 CD ARG A 21 9.088 2.061 9.294 1.00 0.00 C ATOM 209 NE ARG A 21 10.499 2.403 9.127 1.00 0.00 N ATOM 210 CZ ARG A 21 11.090 3.433 9.732 1.00 0.00 C ATOM 211 NH1 ARG A 21 10.411 4.194 10.580 1.00 0.00 N ATOM 212 NH2 ARG A 21 12.368 3.691 9.498 1.00 0.00 N ATOM 0 H ARG A 21 3.939 2.840 7.882 1.00 0.00 H new ATOM 0 HA ARG A 21 5.920 4.751 8.839 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.515 2.653 9.986 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.509 1.798 8.456 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.370 3.237 7.648 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.379 4.084 9.182 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.869 1.934 10.354 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.888 1.105 8.810 1.00 0.00 H new ATOM 0 HE ARG A 21 11.065 1.819 8.511 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.430 3.993 10.773 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.870 4.981 11.039 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.898 3.102 8.856 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.822 4.479 9.960 1.00 0.00 H new ATOM 226 N SER A 22 6.802 4.912 6.495 1.00 0.00 N ATOM 227 CA SER A 22 7.109 5.176 5.093 1.00 0.00 C ATOM 228 C SER A 22 8.589 5.493 4.900 1.00 0.00 C ATOM 229 O SER A 22 9.302 5.787 5.859 1.00 0.00 O ATOM 230 CB SER A 22 6.253 6.328 4.571 1.00 0.00 C ATOM 231 OG SER A 22 4.872 6.047 4.728 1.00 0.00 O ATOM 0 H SER A 22 7.280 5.526 7.155 1.00 0.00 H new ATOM 0 HA SER A 22 6.879 4.275 4.525 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.504 7.244 5.106 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.475 6.503 3.518 1.00 0.00 H new ATOM 0 HG SER A 22 4.348 6.664 4.176 1.00 0.00 H new ATOM 237 N VAL A 23 9.043 5.435 3.651 1.00 0.00 N ATOM 238 CA VAL A 23 10.436 5.719 3.329 1.00 0.00 C ATOM 239 C VAL A 23 10.828 7.129 3.762 1.00 0.00 C ATOM 240 O VAL A 23 11.769 7.313 4.533 1.00 0.00 O ATOM 241 CB VAL A 23 10.716 5.567 1.828 1.00 0.00 C ATOM 242 CG1 VAL A 23 12.194 5.793 1.524 1.00 0.00 C ATOM 243 CG2 VAL A 23 10.265 4.202 1.321 1.00 0.00 C ATOM 0 H VAL A 23 8.465 5.194 2.846 1.00 0.00 H new ATOM 0 HA VAL A 23 11.033 4.990 3.877 1.00 0.00 H new ATOM 0 HB VAL A 23 10.140 6.329 1.303 1.00 0.00 H new ATOM 0 HG11 VAL A 23 12.367 5.680 0.454 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.479 6.798 1.833 1.00 0.00 H new ATOM 0 HG13 VAL A 23 12.793 5.062 2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 23 10.476 4.122 0.255 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.802 3.419 1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.194 4.087 1.489 1.00 0.00 H new ATOM 253 N HIS A 24 10.105 8.123 3.254 1.00 0.00 N ATOM 254 CA HIS A 24 10.385 9.517 3.581 1.00 0.00 C ATOM 255 C HIS A 24 9.385 10.040 4.611 1.00 0.00 C ATOM 256 O HIS A 24 8.189 9.769 4.524 1.00 0.00 O ATOM 257 CB HIS A 24 10.335 10.378 2.317 1.00 0.00 C ATOM 258 CG HIS A 24 11.236 11.573 2.365 1.00 0.00 C ATOM 259 ND1 HIS A 24 11.219 12.497 3.390 1.00 0.00 N ATOM 260 CD2 HIS A 24 12.185 11.998 1.496 1.00 0.00 C ATOM 261 CE1 HIS A 24 12.116 13.436 3.151 1.00 0.00 C ATOM 262 NE2 HIS A 24 12.716 13.157 2.009 1.00 0.00 N ATOM 0 H HIS A 24 9.322 7.989 2.615 1.00 0.00 H new ATOM 0 HA HIS A 24 11.386 9.574 4.009 1.00 0.00 H new ATOM 0 HB2 HIS A 24 10.607 9.763 1.459 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.310 10.713 2.157 1.00 0.00 H new ATOM 0 HD2 HIS A 24 12.471 11.516 0.573 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.323 14.287 3.782 1.00 0.00 H new ATOM 0 HE2 HIS A 24 13.455 13.712 1.577 1.00 0.00 H new ATOM 271 N ARG A 25 9.886 10.786 5.589 1.00 0.00 N ATOM 272 CA ARG A 25 9.043 11.346 6.645 1.00 0.00 C ATOM 273 C ARG A 25 7.858 12.122 6.070 1.00 0.00 C ATOM 274 O ARG A 25 6.836 12.292 6.736 1.00 0.00 O ATOM 275 CB ARG A 25 9.874 12.259 7.548 1.00 0.00 C ATOM 276 CG ARG A 25 11.043 11.553 8.215 1.00 0.00 C ATOM 277 CD ARG A 25 11.889 12.519 9.027 1.00 0.00 C ATOM 278 NE ARG A 25 12.477 13.565 8.193 1.00 0.00 N ATOM 279 CZ ARG A 25 13.270 14.527 8.657 1.00 0.00 C ATOM 280 NH1 ARG A 25 13.573 14.580 9.949 1.00 0.00 N ATOM 281 NH2 ARG A 25 13.764 15.437 7.830 1.00 0.00 N ATOM 0 H ARG A 25 10.875 11.019 5.675 1.00 0.00 H new ATOM 0 HA ARG A 25 8.647 10.516 7.229 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.253 13.093 6.958 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.228 12.681 8.318 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.669 10.762 8.864 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.662 11.076 7.455 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.274 12.976 9.802 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.683 11.969 9.533 1.00 0.00 H new ATOM 0 HE ARG A 25 12.267 13.557 7.195 1.00 0.00 H new ATOM 0 HH11 ARG A 25 13.197 13.881 10.590 1.00 0.00 H new ATOM 0 HH12 ARG A 25 14.181 15.319 10.300 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.536 15.400 6.836 1.00 0.00 H new ATOM 0 HH22 ARG A 25 14.372 16.174 8.187 1.00 0.00 H new ATOM 295 N ASP A 26 8.002 12.591 4.838 1.00 0.00 N ATOM 296 CA ASP A 26 6.949 13.353 4.177 1.00 0.00 C ATOM 297 C ASP A 26 5.803 12.450 3.724 1.00 0.00 C ATOM 298 O ASP A 26 4.738 12.934 3.341 1.00 0.00 O ATOM 299 CB ASP A 26 7.520 14.109 2.976 1.00 0.00 C ATOM 300 CG ASP A 26 8.605 15.092 3.372 1.00 0.00 C ATOM 301 OD1 ASP A 26 9.625 14.652 3.943 1.00 0.00 O ATOM 302 OD2 ASP A 26 8.432 16.303 3.113 1.00 0.00 O ATOM 0 H ASP A 26 8.841 12.457 4.274 1.00 0.00 H new ATOM 0 HA ASP A 26 6.552 14.066 4.900 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.925 13.394 2.260 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.716 14.644 2.472 1.00 0.00 H new ATOM 307 N ILE A 27 6.024 11.140 3.766 1.00 0.00 N ATOM 308 CA ILE A 27 5.014 10.179 3.358 1.00 0.00 C ATOM 309 C ILE A 27 4.675 9.194 4.478 1.00 0.00 C ATOM 310 O ILE A 27 3.885 8.271 4.281 1.00 0.00 O ATOM 311 CB ILE A 27 5.462 9.390 2.111 1.00 0.00 C ATOM 312 CG1 ILE A 27 6.896 8.886 2.289 1.00 0.00 C ATOM 313 CG2 ILE A 27 5.346 10.250 0.860 1.00 0.00 C ATOM 314 CD1 ILE A 27 7.401 8.073 1.115 1.00 0.00 C ATOM 0 H ILE A 27 6.899 10.721 4.081 1.00 0.00 H new ATOM 0 HA ILE A 27 4.121 10.756 3.119 1.00 0.00 H new ATOM 0 HB ILE A 27 4.805 8.529 1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.557 9.740 2.440 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.949 8.278 3.192 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.667 9.674 -0.008 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.310 10.560 0.727 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.978 11.132 0.965 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.423 7.749 1.310 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.764 7.200 0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.380 8.685 0.213 1.00 0.00 H new ATOM 326 N GLN A 28 5.275 9.392 5.649 1.00 0.00 N ATOM 327 CA GLN A 28 5.036 8.518 6.789 1.00 0.00 C ATOM 328 C GLN A 28 3.824 8.973 7.596 1.00 0.00 C ATOM 329 O GLN A 28 3.490 10.158 7.626 1.00 0.00 O ATOM 330 CB GLN A 28 6.275 8.478 7.689 1.00 0.00 C ATOM 331 CG GLN A 28 6.080 7.667 8.960 1.00 0.00 C ATOM 332 CD GLN A 28 7.310 7.665 9.846 1.00 0.00 C ATOM 333 OE1 GLN A 28 7.784 8.719 10.269 1.00 0.00 O ATOM 334 NE2 GLN A 28 7.830 6.478 10.136 1.00 0.00 N ATOM 0 H GLN A 28 5.931 10.152 5.831 1.00 0.00 H new ATOM 0 HA GLN A 28 4.831 7.518 6.407 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.109 8.060 7.126 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.551 9.498 7.958 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.236 8.071 9.518 1.00 0.00 H new ATOM 0 HG3 GLN A 28 5.826 6.641 8.696 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.404 5.630 9.763 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.656 6.415 10.732 1.00 0.00 H new ATOM 343 N GLY A 29 3.178 8.020 8.263 1.00 0.00 N ATOM 344 CA GLY A 29 2.017 8.331 9.078 1.00 0.00 C ATOM 345 C GLY A 29 0.867 8.912 8.279 1.00 0.00 C ATOM 346 O GLY A 29 -0.036 9.527 8.845 1.00 0.00 O ATOM 0 H GLY A 29 3.440 7.034 8.253 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.680 7.424 9.581 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.305 9.039 9.855 1.00 0.00 H new ATOM 350 N ILE A 30 0.895 8.724 6.964 1.00 0.00 N ATOM 351 CA ILE A 30 -0.151 9.240 6.103 1.00 0.00 C ATOM 352 C ILE A 30 -1.106 8.136 5.661 1.00 0.00 C ATOM 353 O ILE A 30 -0.680 7.094 5.164 1.00 0.00 O ATOM 354 CB ILE A 30 0.429 9.933 4.853 1.00 0.00 C ATOM 355 CG1 ILE A 30 1.417 11.027 5.267 1.00 0.00 C ATOM 356 CG2 ILE A 30 -0.688 10.518 3.995 1.00 0.00 C ATOM 357 CD1 ILE A 30 1.975 11.812 4.095 1.00 0.00 C ATOM 0 H ILE A 30 1.633 8.217 6.475 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.700 9.974 6.693 1.00 0.00 H new ATOM 0 HB ILE A 30 0.960 9.189 4.259 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.920 11.715 5.951 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.242 10.572 5.815 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.258 11.002 3.118 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.358 9.720 3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.248 11.251 4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.668 12.570 4.461 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.501 11.135 3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.158 12.296 3.559 1.00 0.00 H new ATOM 369 N SER A 31 -2.399 8.382 5.837 1.00 0.00 N ATOM 370 CA SER A 31 -3.422 7.420 5.447 1.00 0.00 C ATOM 371 C SER A 31 -4.048 7.831 4.121 1.00 0.00 C ATOM 372 O SER A 31 -3.963 8.993 3.725 1.00 0.00 O ATOM 373 CB SER A 31 -4.501 7.318 6.527 1.00 0.00 C ATOM 374 OG SER A 31 -5.128 8.571 6.740 1.00 0.00 O ATOM 0 H SER A 31 -2.764 9.241 6.248 1.00 0.00 H new ATOM 0 HA SER A 31 -2.953 6.443 5.331 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.247 6.580 6.232 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.056 6.967 7.458 1.00 0.00 H new ATOM 0 HG SER A 31 -5.815 8.480 7.433 1.00 0.00 H new ATOM 380 N GLY A 32 -4.669 6.880 3.432 1.00 0.00 N ATOM 381 CA GLY A 32 -5.285 7.194 2.157 1.00 0.00 C ATOM 382 C GLY A 32 -6.094 6.049 1.584 1.00 0.00 C ATOM 383 O GLY A 32 -6.476 5.125 2.298 1.00 0.00 O ATOM 0 H GLY A 32 -4.756 5.908 3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.933 8.062 2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.508 7.473 1.445 1.00 0.00 H new ATOM 387 N ARG A 33 -6.359 6.127 0.285 1.00 0.00 N ATOM 388 CA ARG A 33 -7.133 5.112 -0.419 1.00 0.00 C ATOM 389 C ARG A 33 -6.304 4.409 -1.487 1.00 0.00 C ATOM 390 O ARG A 33 -5.145 4.727 -1.704 1.00 0.00 O ATOM 391 CB ARG A 33 -8.450 5.651 -0.951 1.00 0.00 C ATOM 392 CG ARG A 33 -9.456 5.880 0.162 1.00 0.00 C ATOM 393 CD ARG A 33 -10.881 6.018 -0.351 1.00 0.00 C ATOM 394 NE ARG A 33 -11.314 4.832 -1.085 1.00 0.00 N ATOM 395 CZ ARG A 33 -12.558 4.642 -1.519 1.00 0.00 C ATOM 396 NH1 ARG A 33 -13.498 5.547 -1.278 1.00 0.00 N ATOM 397 NH2 ARG A 33 -12.864 3.541 -2.193 1.00 0.00 N ATOM 0 H ARG A 33 -6.044 6.894 -0.309 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.401 4.351 0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.273 6.588 -1.479 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.863 4.950 -1.676 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.407 5.050 0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.184 6.781 0.712 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.554 6.191 0.489 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.950 6.891 -0.999 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.623 4.107 -1.276 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.269 6.394 -0.758 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.449 5.396 -1.613 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.146 2.840 -2.378 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.817 3.395 -2.526 1.00 0.00 H new ATOM 411 N VAL A 34 -6.877 3.384 -2.079 1.00 0.00 N ATOM 412 CA VAL A 34 -6.155 2.558 -3.054 1.00 0.00 C ATOM 413 C VAL A 34 -6.468 2.895 -4.505 1.00 0.00 C ATOM 414 O VAL A 34 -7.560 3.339 -4.827 1.00 0.00 O ATOM 415 CB VAL A 34 -6.456 1.062 -2.835 1.00 0.00 C ATOM 416 CG1 VAL A 34 -5.631 0.196 -3.777 1.00 0.00 C ATOM 417 CG2 VAL A 34 -6.204 0.669 -1.387 1.00 0.00 C ATOM 0 H VAL A 34 -7.840 3.093 -1.910 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.102 2.778 -2.881 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.510 0.895 -3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.862 -0.855 -3.602 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.869 0.453 -4.809 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.570 0.369 -3.595 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.423 -0.391 -1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.161 0.859 -1.135 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -6.848 1.257 -0.733 1.00 0.00 H new ATOM 427 N VAL A 35 -5.492 2.645 -5.381 1.00 0.00 N ATOM 428 CA VAL A 35 -5.664 2.859 -6.814 1.00 0.00 C ATOM 429 C VAL A 35 -5.038 1.705 -7.600 1.00 0.00 C ATOM 430 O VAL A 35 -5.655 1.153 -8.509 1.00 0.00 O ATOM 431 CB VAL A 35 -5.099 4.205 -7.311 1.00 0.00 C ATOM 432 CG1 VAL A 35 -3.598 4.223 -7.304 1.00 0.00 C ATOM 433 CG2 VAL A 35 -5.630 4.528 -8.700 1.00 0.00 C ATOM 0 H VAL A 35 -4.572 2.293 -5.118 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.739 2.893 -6.990 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.436 4.974 -6.616 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.244 5.190 -7.662 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.237 4.057 -6.289 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.222 3.435 -7.956 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.220 5.481 -9.034 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.333 3.742 -9.395 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.718 4.592 -8.668 1.00 0.00 H new ATOM 443 N ASP A 36 -3.798 1.351 -7.234 1.00 0.00 N ATOM 444 CA ASP A 36 -3.083 0.269 -7.896 1.00 0.00 C ATOM 445 C ASP A 36 -1.967 -0.259 -6.995 1.00 0.00 C ATOM 446 O ASP A 36 -1.560 0.410 -6.046 1.00 0.00 O ATOM 447 CB ASP A 36 -2.503 0.757 -9.227 1.00 0.00 C ATOM 448 CG ASP A 36 -1.973 -0.374 -10.090 1.00 0.00 C ATOM 449 OD1 ASP A 36 -2.144 -1.550 -9.705 1.00 0.00 O ATOM 450 OD2 ASP A 36 -1.398 -0.084 -11.161 1.00 0.00 O ATOM 0 H ASP A 36 -3.276 1.802 -6.483 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.783 -0.543 -8.094 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.274 1.297 -9.777 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.698 1.464 -9.029 1.00 0.00 H new ATOM 455 N GLU A 37 -1.472 -1.455 -7.297 1.00 0.00 N ATOM 456 CA GLU A 37 -0.399 -2.058 -6.511 1.00 0.00 C ATOM 457 C GLU A 37 0.739 -2.527 -7.414 1.00 0.00 C ATOM 458 O GLU A 37 0.510 -3.229 -8.398 1.00 0.00 O ATOM 459 CB GLU A 37 -0.930 -3.240 -5.693 1.00 0.00 C ATOM 460 CG GLU A 37 -2.004 -2.861 -4.685 1.00 0.00 C ATOM 461 CD GLU A 37 -3.276 -2.361 -5.341 1.00 0.00 C ATOM 462 OE1 GLU A 37 -3.879 -3.124 -6.125 1.00 0.00 O ATOM 463 OE2 GLU A 37 -3.670 -1.208 -5.068 1.00 0.00 O ATOM 0 H GLU A 37 -1.795 -2.025 -8.078 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.016 -1.298 -5.830 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.334 -3.988 -6.375 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.098 -3.706 -5.165 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.236 -3.727 -4.066 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.616 -2.089 -4.020 1.00 0.00 H new ATOM 470 N THR A 38 1.967 -2.141 -7.073 1.00 0.00 N ATOM 471 CA THR A 38 3.132 -2.532 -7.854 1.00 0.00 C ATOM 472 C THR A 38 4.121 -3.296 -6.983 1.00 0.00 C ATOM 473 O THR A 38 4.207 -3.061 -5.779 1.00 0.00 O ATOM 474 CB THR A 38 3.804 -1.297 -8.458 1.00 0.00 C ATOM 475 OG1 THR A 38 2.873 -0.533 -9.200 1.00 0.00 O ATOM 476 CG2 THR A 38 4.957 -1.632 -9.380 1.00 0.00 C ATOM 0 H THR A 38 2.178 -1.559 -6.262 1.00 0.00 H new ATOM 0 HA THR A 38 2.805 -3.184 -8.664 1.00 0.00 H new ATOM 0 HB THR A 38 4.190 -0.735 -7.608 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.321 0.253 -9.577 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.388 -0.711 -9.773 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.718 -2.181 -8.826 1.00 0.00 H new ATOM 0 HG23 THR A 38 4.596 -2.245 -10.206 1.00 0.00 H new ATOM 484 N ARG A 39 4.858 -4.218 -7.591 1.00 0.00 N ATOM 485 CA ARG A 39 5.834 -5.026 -6.864 1.00 0.00 C ATOM 486 C ARG A 39 6.867 -4.171 -6.136 1.00 0.00 C ATOM 487 O ARG A 39 7.556 -4.661 -5.240 1.00 0.00 O ATOM 488 CB ARG A 39 6.535 -5.990 -7.820 1.00 0.00 C ATOM 489 CG ARG A 39 5.681 -7.184 -8.200 1.00 0.00 C ATOM 490 CD ARG A 39 6.363 -8.049 -9.247 1.00 0.00 C ATOM 491 NE ARG A 39 6.574 -7.328 -10.500 1.00 0.00 N ATOM 492 CZ ARG A 39 5.588 -6.914 -11.295 1.00 0.00 C ATOM 493 NH1 ARG A 39 4.325 -7.190 -10.996 1.00 0.00 N ATOM 494 NH2 ARG A 39 5.868 -6.235 -12.399 1.00 0.00 N ATOM 0 H ARG A 39 4.799 -4.426 -8.588 1.00 0.00 H new ATOM 0 HA ARG A 39 5.287 -5.590 -6.108 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.818 -5.452 -8.725 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.457 -6.344 -7.358 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.474 -7.781 -7.312 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.721 -6.838 -8.582 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.322 -8.395 -8.862 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.757 -8.935 -9.436 1.00 0.00 H new ATOM 0 HE ARG A 39 7.534 -7.130 -10.783 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.105 -7.722 -10.154 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.574 -6.870 -11.608 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.838 -6.030 -12.639 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.114 -5.918 -13.008 1.00 0.00 H new ATOM 508 N ASN A 40 6.986 -2.904 -6.514 1.00 0.00 N ATOM 509 CA ASN A 40 7.956 -2.023 -5.869 1.00 0.00 C ATOM 510 C ASN A 40 7.367 -0.657 -5.514 1.00 0.00 C ATOM 511 O ASN A 40 8.102 0.246 -5.115 1.00 0.00 O ATOM 512 CB ASN A 40 9.204 -1.855 -6.747 1.00 0.00 C ATOM 513 CG ASN A 40 8.941 -1.258 -8.128 1.00 0.00 C ATOM 514 OD1 ASN A 40 9.864 -1.132 -8.933 1.00 0.00 O ATOM 515 ND2 ASN A 40 7.698 -0.877 -8.422 1.00 0.00 N ATOM 0 H ASN A 40 6.433 -2.467 -7.252 1.00 0.00 H new ATOM 0 HA ASN A 40 8.239 -2.502 -4.932 1.00 0.00 H new ATOM 0 HB2 ASN A 40 9.917 -1.220 -6.222 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.677 -2.829 -6.872 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.492 -0.469 -9.334 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.953 -0.994 -7.735 1.00 0.00 H new ATOM 522 N THR A 41 6.048 -0.501 -5.641 1.00 0.00 N ATOM 523 CA THR A 41 5.415 0.771 -5.305 1.00 0.00 C ATOM 524 C THR A 41 3.932 0.614 -5.008 1.00 0.00 C ATOM 525 O THR A 41 3.276 -0.308 -5.492 1.00 0.00 O ATOM 526 CB THR A 41 5.604 1.790 -6.428 1.00 0.00 C ATOM 527 OG1 THR A 41 5.281 1.230 -7.688 1.00 0.00 O ATOM 528 CG2 THR A 41 7.011 2.338 -6.501 1.00 0.00 C ATOM 0 H THR A 41 5.409 -1.226 -5.968 1.00 0.00 H new ATOM 0 HA THR A 41 5.906 1.132 -4.401 1.00 0.00 H new ATOM 0 HB THR A 41 4.926 2.610 -6.190 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.409 1.904 -8.388 1.00 0.00 H new ATOM 0 HG21 THR A 41 7.080 3.056 -7.318 1.00 0.00 H new ATOM 0 HG22 THR A 41 7.258 2.833 -5.562 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.711 1.521 -6.676 1.00 0.00 H new ATOM 536 N LEU A 42 3.410 1.550 -4.223 1.00 0.00 N ATOM 537 CA LEU A 42 1.996 1.555 -3.867 1.00 0.00 C ATOM 538 C LEU A 42 1.289 2.734 -4.513 1.00 0.00 C ATOM 539 O LEU A 42 1.763 3.868 -4.444 1.00 0.00 O ATOM 540 CB LEU A 42 1.796 1.625 -2.351 1.00 0.00 C ATOM 541 CG LEU A 42 1.851 0.290 -1.609 1.00 0.00 C ATOM 542 CD1 LEU A 42 1.476 0.484 -0.145 1.00 0.00 C ATOM 543 CD2 LEU A 42 0.924 -0.728 -2.264 1.00 0.00 C ATOM 0 H LEU A 42 3.947 2.318 -3.820 1.00 0.00 H new ATOM 0 HA LEU A 42 1.570 0.621 -4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.558 2.283 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.830 2.090 -2.152 1.00 0.00 H new ATOM 0 HG LEU A 42 2.871 -0.092 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.519 -0.475 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.175 1.179 0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.465 0.887 -0.079 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.978 -1.671 -1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.100 -0.355 -2.242 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.230 -0.887 -3.298 1.00 0.00 H new ATOM 555 N ARG A 43 0.145 2.469 -5.125 1.00 0.00 N ATOM 556 CA ARG A 43 -0.631 3.511 -5.758 1.00 0.00 C ATOM 557 C ARG A 43 -1.905 3.726 -4.935 1.00 0.00 C ATOM 558 O ARG A 43 -2.616 2.770 -4.616 1.00 0.00 O ATOM 559 CB ARG A 43 -0.909 3.115 -7.214 1.00 0.00 C ATOM 560 CG ARG A 43 -0.779 4.269 -8.199 1.00 0.00 C ATOM 561 CD ARG A 43 -1.053 3.817 -9.627 1.00 0.00 C ATOM 562 NE ARG A 43 -0.925 4.915 -10.584 1.00 0.00 N ATOM 563 CZ ARG A 43 0.225 5.527 -10.863 1.00 0.00 C ATOM 564 NH1 ARG A 43 1.356 5.125 -10.297 1.00 0.00 N ATOM 565 NH2 ARG A 43 0.245 6.538 -11.723 1.00 0.00 N ATOM 0 H ARG A 43 -0.263 1.537 -5.194 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.093 4.459 -5.788 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.219 2.323 -7.504 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.915 2.702 -7.283 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.476 5.061 -7.927 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.224 4.691 -8.136 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.359 3.020 -9.894 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.057 3.398 -9.688 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.766 5.231 -11.067 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.349 4.342 -9.643 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.232 5.599 -10.516 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.619 6.845 -12.169 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.125 7.008 -11.938 1.00 0.00 H new ATOM 579 N ILE A 44 -2.142 4.973 -4.526 1.00 0.00 N ATOM 580 CA ILE A 44 -3.277 5.312 -3.655 1.00 0.00 C ATOM 581 C ILE A 44 -4.355 6.177 -4.318 1.00 0.00 C ATOM 582 O ILE A 44 -4.105 7.324 -4.670 1.00 0.00 O ATOM 583 CB ILE A 44 -2.737 6.072 -2.408 1.00 0.00 C ATOM 584 CG1 ILE A 44 -1.933 5.119 -1.521 1.00 0.00 C ATOM 585 CG2 ILE A 44 -3.842 6.755 -1.600 1.00 0.00 C ATOM 586 CD1 ILE A 44 -1.342 5.783 -0.296 1.00 0.00 C ATOM 0 H ILE A 44 -1.562 5.771 -4.784 1.00 0.00 H new ATOM 0 HA ILE A 44 -3.755 4.367 -3.397 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.087 6.866 -2.775 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.579 4.300 -1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.128 4.680 -2.110 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.403 7.268 -0.744 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.359 7.478 -2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.552 6.006 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.786 5.047 0.285 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.670 6.584 -0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.143 6.197 0.316 1.00 0.00 H new ATOM 598 N GLU A 45 -5.586 5.657 -4.401 1.00 0.00 N ATOM 599 CA GLU A 45 -6.697 6.440 -4.924 1.00 0.00 C ATOM 600 C GLU A 45 -7.883 6.344 -3.981 1.00 0.00 C ATOM 601 O GLU A 45 -8.170 5.262 -3.411 1.00 0.00 O ATOM 602 CB GLU A 45 -7.137 6.018 -6.331 1.00 0.00 C ATOM 603 CG GLU A 45 -8.410 6.714 -6.802 1.00 0.00 C ATOM 604 CD GLU A 45 -8.864 6.255 -8.175 1.00 0.00 C ATOM 605 OE1 GLU A 45 -8.203 5.372 -8.756 1.00 0.00 O ATOM 606 OE2 GLU A 45 -9.884 6.781 -8.666 1.00 0.00 O ATOM 0 H GLU A 45 -5.830 4.709 -4.115 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.339 7.467 -4.997 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.333 6.233 -7.035 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.295 4.940 -6.346 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.207 6.529 -6.081 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.242 7.791 -6.822 1.00 0.00 H new ATOM 613 N MET A 46 -8.557 7.488 -3.841 1.00 0.00 N ATOM 614 CA MET A 46 -9.738 7.613 -3.001 1.00 0.00 C ATOM 615 C MET A 46 -10.946 8.020 -3.842 1.00 0.00 C ATOM 616 O MET A 46 -10.845 8.905 -4.705 1.00 0.00 O ATOM 617 CB MET A 46 -9.495 8.618 -1.866 1.00 0.00 C ATOM 618 CG MET A 46 -9.073 9.996 -2.334 1.00 0.00 C ATOM 619 SD MET A 46 -7.972 10.806 -1.158 1.00 0.00 S ATOM 620 CE MET A 46 -6.510 9.779 -1.308 1.00 0.00 C ATOM 0 H MET A 46 -8.293 8.354 -4.311 1.00 0.00 H new ATOM 0 HA MET A 46 -9.946 6.643 -2.549 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.407 8.711 -1.277 1.00 0.00 H new ATOM 0 HB3 MET A 46 -8.726 8.221 -1.203 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.573 9.913 -3.299 1.00 0.00 H new ATOM 0 HG3 MET A 46 -9.958 10.614 -2.485 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.288 9.319 -0.345 1.00 0.00 H new ATOM 0 HE2 MET A 46 -6.687 9.000 -2.050 1.00 0.00 H new ATOM 0 HE3 MET A 46 -5.665 10.392 -1.621 1.00 0.00 H new ATOM 630 N ASP A 47 -12.076 7.351 -3.591 1.00 0.00 N ATOM 631 CA ASP A 47 -13.324 7.589 -4.319 1.00 0.00 C ATOM 632 C ASP A 47 -13.593 9.071 -4.548 1.00 0.00 C ATOM 633 O ASP A 47 -14.256 9.444 -5.515 1.00 0.00 O ATOM 634 CB ASP A 47 -14.499 6.954 -3.572 1.00 0.00 C ATOM 635 CG ASP A 47 -15.823 7.154 -4.286 1.00 0.00 C ATOM 636 OD1 ASP A 47 -16.223 8.322 -4.477 1.00 0.00 O ATOM 637 OD2 ASP A 47 -16.458 6.143 -4.652 1.00 0.00 O ATOM 0 H ASP A 47 -12.150 6.628 -2.875 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.216 7.125 -5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.313 5.887 -3.451 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.562 7.382 -2.571 1.00 0.00 H new ATOM 642 N ASP A 48 -13.065 9.913 -3.675 1.00 0.00 N ATOM 643 CA ASP A 48 -13.245 11.351 -3.817 1.00 0.00 C ATOM 644 C ASP A 48 -12.690 11.828 -5.161 1.00 0.00 C ATOM 645 O ASP A 48 -12.973 12.941 -5.603 1.00 0.00 O ATOM 646 CB ASP A 48 -12.551 12.092 -2.672 1.00 0.00 C ATOM 647 CG ASP A 48 -13.086 11.690 -1.310 1.00 0.00 C ATOM 648 OD1 ASP A 48 -13.994 10.833 -1.256 1.00 0.00 O ATOM 649 OD2 ASP A 48 -12.597 12.234 -0.297 1.00 0.00 O ATOM 0 H ASP A 48 -12.512 9.630 -2.866 1.00 0.00 H new ATOM 0 HA ASP A 48 -14.312 11.569 -3.780 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.480 11.893 -2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -12.681 13.166 -2.807 1.00 0.00 H new ATOM 654 N GLY A 49 -11.894 10.972 -5.801 1.00 0.00 N ATOM 655 CA GLY A 49 -11.300 11.308 -7.079 1.00 0.00 C ATOM 656 C GLY A 49 -9.874 11.783 -6.931 1.00 0.00 C ATOM 657 O GLY A 49 -9.318 12.402 -7.837 1.00 0.00 O ATOM 0 H GLY A 49 -11.651 10.045 -5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.326 10.435 -7.732 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -11.893 12.085 -7.562 1.00 0.00 H new ATOM 661 N ARG A 50 -9.283 11.492 -5.779 1.00 0.00 N ATOM 662 CA ARG A 50 -7.906 11.895 -5.505 1.00 0.00 C ATOM 663 C ARG A 50 -6.949 10.712 -5.582 1.00 0.00 C ATOM 664 O ARG A 50 -7.146 9.697 -4.917 1.00 0.00 O ATOM 665 CB ARG A 50 -7.807 12.574 -4.141 1.00 0.00 C ATOM 666 CG ARG A 50 -8.574 13.884 -4.054 1.00 0.00 C ATOM 667 CD ARG A 50 -8.492 14.485 -2.660 1.00 0.00 C ATOM 668 NE ARG A 50 -7.113 14.742 -2.253 1.00 0.00 N ATOM 669 CZ ARG A 50 -6.773 15.255 -1.073 1.00 0.00 C ATOM 670 NH1 ARG A 50 -7.705 15.564 -0.181 1.00 0.00 N ATOM 671 NH2 ARG A 50 -5.494 15.456 -0.782 1.00 0.00 N ATOM 0 H ARG A 50 -9.733 10.980 -5.020 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.613 12.609 -6.275 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.182 11.892 -3.377 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.758 12.762 -3.914 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.173 14.591 -4.780 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -9.618 13.714 -4.317 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.057 15.417 -2.634 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.960 13.808 -1.946 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.368 14.515 -2.911 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.690 15.409 -0.398 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.437 15.957 0.721 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.773 15.217 -1.462 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.232 15.849 0.122 1.00 0.00 H new ATOM 685 N GLU A 51 -5.910 10.850 -6.395 1.00 0.00 N ATOM 686 CA GLU A 51 -4.925 9.792 -6.551 1.00 0.00 C ATOM 687 C GLU A 51 -3.533 10.275 -6.136 1.00 0.00 C ATOM 688 O GLU A 51 -3.182 11.437 -6.340 1.00 0.00 O ATOM 689 CB GLU A 51 -4.903 9.318 -8.003 1.00 0.00 C ATOM 690 CG GLU A 51 -4.417 10.375 -8.982 1.00 0.00 C ATOM 691 CD GLU A 51 -4.408 9.880 -10.415 1.00 0.00 C ATOM 692 OE1 GLU A 51 -3.699 8.892 -10.698 1.00 0.00 O ATOM 693 OE2 GLU A 51 -5.113 10.481 -11.255 1.00 0.00 O ATOM 0 H GLU A 51 -5.729 11.683 -6.955 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.204 8.961 -5.903 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.261 8.441 -8.080 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.907 9.004 -8.289 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -5.057 11.255 -8.909 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.411 10.689 -8.703 1.00 0.00 H new ATOM 700 N ILE A 52 -2.747 9.373 -5.556 1.00 0.00 N ATOM 701 CA ILE A 52 -1.394 9.695 -5.110 1.00 0.00 C ATOM 702 C ILE A 52 -0.555 8.425 -4.966 1.00 0.00 C ATOM 703 O ILE A 52 -1.083 7.362 -4.656 1.00 0.00 O ATOM 704 CB ILE A 52 -1.414 10.446 -3.765 1.00 0.00 C ATOM 705 CG1 ILE A 52 0.002 10.860 -3.358 1.00 0.00 C ATOM 706 CG2 ILE A 52 -2.051 9.584 -2.684 1.00 0.00 C ATOM 707 CD1 ILE A 52 0.662 11.807 -4.347 1.00 0.00 C ATOM 0 H ILE A 52 -3.026 8.407 -5.383 1.00 0.00 H new ATOM 0 HA ILE A 52 -0.947 10.340 -5.867 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.013 11.349 -3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -0.034 11.337 -2.379 1.00 0.00 H new ATOM 0 HG13 ILE A 52 0.618 9.967 -3.255 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.057 10.129 -1.740 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -3.074 9.340 -2.969 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.478 8.664 -2.568 1.00 0.00 H new ATOM 0 HD11 ILE A 52 1.663 12.059 -3.997 1.00 0.00 H new ATOM 0 HD12 ILE A 52 0.730 11.325 -5.322 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.067 12.716 -4.432 1.00 0.00 H new ATOM 719 N THR A 53 0.751 8.539 -5.198 1.00 0.00 N ATOM 720 CA THR A 53 1.649 7.389 -5.100 1.00 0.00 C ATOM 721 C THR A 53 2.379 7.356 -3.756 1.00 0.00 C ATOM 722 O THR A 53 2.574 8.392 -3.119 1.00 0.00 O ATOM 723 CB THR A 53 2.665 7.423 -6.239 1.00 0.00 C ATOM 724 OG1 THR A 53 3.506 6.284 -6.198 1.00 0.00 O ATOM 725 CG2 THR A 53 3.552 8.648 -6.213 1.00 0.00 C ATOM 0 H THR A 53 1.210 9.413 -5.454 1.00 0.00 H new ATOM 0 HA THR A 53 1.043 6.486 -5.175 1.00 0.00 H new ATOM 0 HB THR A 53 2.071 7.442 -7.153 1.00 0.00 H new ATOM 0 HG1 THR A 53 4.148 6.325 -6.937 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.250 8.609 -7.049 1.00 0.00 H new ATOM 0 HG22 THR A 53 2.937 9.544 -6.295 1.00 0.00 H new ATOM 0 HG23 THR A 53 4.109 8.674 -5.276 1.00 0.00 H new ATOM 733 N VAL A 54 2.782 6.156 -3.333 1.00 0.00 N ATOM 734 CA VAL A 54 3.493 5.984 -2.068 1.00 0.00 C ATOM 735 C VAL A 54 4.483 4.813 -2.143 1.00 0.00 C ATOM 736 O VAL A 54 4.120 3.715 -2.563 1.00 0.00 O ATOM 737 CB VAL A 54 2.514 5.742 -0.902 1.00 0.00 C ATOM 738 CG1 VAL A 54 3.264 5.640 0.418 1.00 0.00 C ATOM 739 CG2 VAL A 54 1.471 6.851 -0.843 1.00 0.00 C ATOM 0 H VAL A 54 2.627 5.290 -3.849 1.00 0.00 H new ATOM 0 HA VAL A 54 4.042 6.908 -1.886 1.00 0.00 H new ATOM 0 HB VAL A 54 2.001 4.796 -1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.554 5.469 1.227 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.969 4.810 0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.807 6.568 0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.788 6.664 -0.014 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.968 7.810 -0.695 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.910 6.873 -1.777 1.00 0.00 H new ATOM 749 N PRO A 55 5.752 5.034 -1.743 1.00 0.00 N ATOM 750 CA PRO A 55 6.796 3.993 -1.775 1.00 0.00 C ATOM 751 C PRO A 55 6.504 2.814 -0.845 1.00 0.00 C ATOM 752 O PRO A 55 6.260 2.993 0.349 1.00 0.00 O ATOM 753 CB PRO A 55 8.059 4.729 -1.309 1.00 0.00 C ATOM 754 CG PRO A 55 7.755 6.175 -1.486 1.00 0.00 C ATOM 755 CD PRO A 55 6.283 6.312 -1.242 1.00 0.00 C ATOM 0 HA PRO A 55 6.877 3.551 -2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.287 4.499 -0.268 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.927 4.434 -1.899 1.00 0.00 H new ATOM 0 HG2 PRO A 55 8.326 6.784 -0.785 1.00 0.00 H new ATOM 0 HG3 PRO A 55 8.019 6.511 -2.489 1.00 0.00 H new ATOM 0 HD2 PRO A 55 6.059 6.457 -0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.861 7.163 -1.777 1.00 0.00 H new ATOM 763 N LYS A 56 6.529 1.607 -1.409 1.00 0.00 N ATOM 764 CA LYS A 56 6.269 0.382 -0.653 1.00 0.00 C ATOM 765 C LYS A 56 7.560 -0.359 -0.289 1.00 0.00 C ATOM 766 O LYS A 56 7.513 -1.417 0.337 1.00 0.00 O ATOM 767 CB LYS A 56 5.370 -0.553 -1.458 1.00 0.00 C ATOM 768 CG LYS A 56 6.068 -1.169 -2.659 1.00 0.00 C ATOM 769 CD LYS A 56 5.149 -2.085 -3.454 1.00 0.00 C ATOM 770 CE LYS A 56 4.721 -3.309 -2.655 1.00 0.00 C ATOM 771 NZ LYS A 56 3.729 -2.979 -1.592 1.00 0.00 N ATOM 0 H LYS A 56 6.729 1.451 -2.397 1.00 0.00 H new ATOM 0 HA LYS A 56 5.774 0.679 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.010 -1.350 -0.807 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.495 -0.000 -1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 56 6.437 -0.375 -3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.937 -1.734 -2.321 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.264 -1.529 -3.764 1.00 0.00 H new ATOM 0 HD3 LYS A 56 5.658 -2.407 -4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.292 -4.048 -3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.599 -3.766 -2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 2.936 -3.650 -1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.185 -3.043 -0.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.373 -2.013 -1.737 1.00 0.00 H new ATOM 785 N GLY A 57 8.704 0.167 -0.720 1.00 0.00 N ATOM 786 CA GLY A 57 9.971 -0.503 -0.463 1.00 0.00 C ATOM 787 C GLY A 57 10.145 -0.944 0.979 1.00 0.00 C ATOM 788 O GLY A 57 10.520 -2.088 1.237 1.00 0.00 O ATOM 0 H GLY A 57 8.778 1.041 -1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.049 -1.375 -1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.788 0.168 -0.730 1.00 0.00 H new ATOM 792 N ILE A 58 9.875 -0.051 1.919 1.00 0.00 N ATOM 793 CA ILE A 58 10.000 -0.354 3.312 1.00 0.00 C ATOM 794 C ILE A 58 8.974 0.434 4.108 1.00 0.00 C ATOM 795 O ILE A 58 9.318 1.262 4.952 1.00 0.00 O ATOM 796 CB ILE A 58 11.412 -0.034 3.815 1.00 0.00 C ATOM 797 CG1 ILE A 58 11.941 1.271 3.203 1.00 0.00 C ATOM 798 CG2 ILE A 58 12.359 -1.195 3.543 1.00 0.00 C ATOM 799 CD1 ILE A 58 11.332 2.514 3.811 1.00 0.00 C ATOM 0 H ILE A 58 9.564 0.901 1.724 1.00 0.00 H new ATOM 0 HA ILE A 58 9.820 -1.420 3.450 1.00 0.00 H new ATOM 0 HB ILE A 58 11.358 0.111 4.894 1.00 0.00 H new ATOM 0 HG12 ILE A 58 13.023 1.308 3.327 1.00 0.00 H new ATOM 0 HG13 ILE A 58 11.743 1.266 2.131 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.355 -0.945 3.908 1.00 0.00 H new ATOM 0 HG22 ILE A 58 11.998 -2.087 4.055 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.403 -1.385 2.471 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.752 3.397 3.330 1.00 0.00 H new ATOM 0 HD12 ILE A 58 10.252 2.500 3.664 1.00 0.00 H new ATOM 0 HD13 ILE A 58 11.552 2.542 4.878 1.00 0.00 H new ATOM 811 N ALA A 59 7.704 0.194 3.808 1.00 0.00 N ATOM 812 CA ALA A 59 6.629 0.922 4.477 1.00 0.00 C ATOM 813 C ALA A 59 5.513 0.027 5.015 1.00 0.00 C ATOM 814 O ALA A 59 4.735 -0.543 4.253 1.00 0.00 O ATOM 815 CB ALA A 59 6.046 1.958 3.528 1.00 0.00 C ATOM 0 H ALA A 59 7.394 -0.489 3.116 1.00 0.00 H new ATOM 0 HA ALA A 59 7.079 1.402 5.346 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.244 2.500 4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.826 2.658 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.649 1.459 2.644 1.00 0.00 H new ATOM 821 N VAL A 60 5.406 -0.051 6.339 1.00 0.00 N ATOM 822 CA VAL A 60 4.351 -0.835 6.972 1.00 0.00 C ATOM 823 C VAL A 60 3.008 -0.139 6.779 1.00 0.00 C ATOM 824 O VAL A 60 2.843 1.018 7.170 1.00 0.00 O ATOM 825 CB VAL A 60 4.617 -1.034 8.479 1.00 0.00 C ATOM 826 CG1 VAL A 60 4.699 0.308 9.193 1.00 0.00 C ATOM 827 CG2 VAL A 60 3.543 -1.915 9.101 1.00 0.00 C ATOM 0 H VAL A 60 6.035 0.417 6.992 1.00 0.00 H new ATOM 0 HA VAL A 60 4.334 -1.817 6.499 1.00 0.00 H new ATOM 0 HB VAL A 60 5.577 -1.537 8.594 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.887 0.145 10.254 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.511 0.898 8.767 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.758 0.844 9.070 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.748 -2.043 10.164 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.568 -1.445 8.974 1.00 0.00 H new ATOM 0 HG23 VAL A 60 3.543 -2.889 8.611 1.00 0.00 H new ATOM 837 N PHE A 61 2.053 -0.828 6.160 1.00 0.00 N ATOM 838 CA PHE A 61 0.744 -0.235 5.908 1.00 0.00 C ATOM 839 C PHE A 61 -0.384 -1.244 6.096 1.00 0.00 C ATOM 840 O PHE A 61 -0.230 -2.432 5.810 1.00 0.00 O ATOM 841 CB PHE A 61 0.708 0.358 4.498 1.00 0.00 C ATOM 842 CG PHE A 61 1.267 -0.551 3.440 1.00 0.00 C ATOM 843 CD1 PHE A 61 0.589 -1.696 3.053 1.00 0.00 C ATOM 844 CD2 PHE A 61 2.474 -0.255 2.828 1.00 0.00 C ATOM 845 CE1 PHE A 61 1.107 -2.525 2.076 1.00 0.00 C ATOM 846 CE2 PHE A 61 2.997 -1.082 1.852 1.00 0.00 C ATOM 847 CZ PHE A 61 2.311 -2.219 1.477 1.00 0.00 C ATOM 0 H PHE A 61 2.159 -1.786 5.827 1.00 0.00 H new ATOM 0 HA PHE A 61 0.588 0.559 6.638 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -0.323 0.604 4.244 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.269 1.293 4.493 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.353 -1.943 3.519 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.014 0.634 3.118 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.568 -3.413 1.781 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.940 -0.839 1.384 1.00 0.00 H new ATOM 0 HZ PHE A 61 2.716 -2.869 0.715 1.00 0.00 H new ATOM 857 N HIS A 62 -1.521 -0.754 6.587 1.00 0.00 N ATOM 858 CA HIS A 62 -2.686 -1.597 6.827 1.00 0.00 C ATOM 859 C HIS A 62 -3.836 -1.201 5.902 1.00 0.00 C ATOM 860 O HIS A 62 -4.141 -0.019 5.754 1.00 0.00 O ATOM 861 CB HIS A 62 -3.132 -1.473 8.286 1.00 0.00 C ATOM 862 CG HIS A 62 -2.013 -1.622 9.272 1.00 0.00 C ATOM 863 ND1 HIS A 62 -1.232 -2.755 9.361 1.00 0.00 N ATOM 864 CD2 HIS A 62 -1.546 -0.770 10.214 1.00 0.00 C ATOM 865 CE1 HIS A 62 -0.334 -2.593 10.317 1.00 0.00 C ATOM 866 NE2 HIS A 62 -0.503 -1.397 10.849 1.00 0.00 N ATOM 0 H HIS A 62 -1.658 0.228 6.827 1.00 0.00 H new ATOM 0 HA HIS A 62 -2.410 -2.631 6.621 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -3.605 -0.502 8.431 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -3.889 -2.230 8.491 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.924 0.219 10.427 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.411 -3.316 10.613 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.052 -1.003 11.609 1.00 0.00 H new ATOM 875 N PHE A 63 -4.469 -2.191 5.280 1.00 0.00 N ATOM 876 CA PHE A 63 -5.583 -1.932 4.369 1.00 0.00 C ATOM 877 C PHE A 63 -6.927 -2.213 5.035 1.00 0.00 C ATOM 878 O PHE A 63 -7.226 -3.349 5.397 1.00 0.00 O ATOM 879 CB PHE A 63 -5.451 -2.787 3.106 1.00 0.00 C ATOM 880 CG PHE A 63 -4.432 -2.282 2.121 1.00 0.00 C ATOM 881 CD1 PHE A 63 -3.243 -1.711 2.548 1.00 0.00 C ATOM 882 CD2 PHE A 63 -4.668 -2.385 0.759 1.00 0.00 C ATOM 883 CE1 PHE A 63 -2.312 -1.252 1.637 1.00 0.00 C ATOM 884 CE2 PHE A 63 -3.740 -1.927 -0.156 1.00 0.00 C ATOM 885 CZ PHE A 63 -2.561 -1.361 0.283 1.00 0.00 C ATOM 0 H PHE A 63 -4.232 -3.177 5.388 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.546 -0.876 4.100 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.186 -3.804 3.396 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.422 -2.838 2.613 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -3.042 -1.624 3.606 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.588 -2.829 0.409 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -1.390 -0.808 1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.937 -2.012 -1.214 1.00 0.00 H new ATOM 0 HZ PHE A 63 -1.834 -1.004 -0.431 1.00 0.00 H new ATOM 895 N ARG A 64 -7.739 -1.171 5.180 1.00 0.00 N ATOM 896 CA ARG A 64 -9.060 -1.308 5.787 1.00 0.00 C ATOM 897 C ARG A 64 -10.089 -1.743 4.749 1.00 0.00 C ATOM 898 O ARG A 64 -10.116 -1.224 3.632 1.00 0.00 O ATOM 899 CB ARG A 64 -9.493 0.016 6.423 1.00 0.00 C ATOM 900 CG ARG A 64 -8.676 0.414 7.641 1.00 0.00 C ATOM 901 CD ARG A 64 -8.987 -0.475 8.835 1.00 0.00 C ATOM 902 NE ARG A 64 -8.210 -0.102 10.015 1.00 0.00 N ATOM 903 CZ ARG A 64 -8.354 1.052 10.666 1.00 0.00 C ATOM 904 NH1 ARG A 64 -9.278 1.927 10.289 1.00 0.00 N ATOM 905 NH2 ARG A 64 -7.581 1.324 11.709 1.00 0.00 N ATOM 0 H ARG A 64 -7.507 -0.222 4.886 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.000 -2.073 6.561 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -9.421 0.807 5.676 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.542 -0.057 6.710 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.614 0.350 7.405 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -8.883 1.453 7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -10.050 -0.411 9.067 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.778 -1.513 8.577 1.00 0.00 H new ATOM 0 HE ARG A 64 -7.516 -0.764 10.361 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -9.884 1.718 9.496 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -9.382 2.808 10.793 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -6.877 0.650 12.012 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -7.690 2.207 12.208 1.00 0.00 H new ATOM 919 N THR A 65 -10.939 -2.693 5.126 1.00 0.00 N ATOM 920 CA THR A 65 -11.972 -3.193 4.229 1.00 0.00 C ATOM 921 C THR A 65 -13.363 -2.859 4.770 1.00 0.00 C ATOM 922 O THR A 65 -13.686 -3.191 5.914 1.00 0.00 O ATOM 923 CB THR A 65 -11.833 -4.704 4.046 1.00 0.00 C ATOM 924 OG1 THR A 65 -10.558 -5.031 3.522 1.00 0.00 O ATOM 925 CG2 THR A 65 -12.873 -5.295 3.120 1.00 0.00 C ATOM 0 H THR A 65 -10.932 -3.131 6.047 1.00 0.00 H new ATOM 0 HA THR A 65 -11.847 -2.707 3.261 1.00 0.00 H new ATOM 0 HB THR A 65 -11.973 -5.127 5.041 1.00 0.00 H new ATOM 0 HG1 THR A 65 -10.488 -6.003 3.414 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.716 -6.370 3.035 1.00 0.00 H new ATOM 0 HG22 THR A 65 -13.868 -5.104 3.522 1.00 0.00 H new ATOM 0 HG23 THR A 65 -12.785 -4.837 2.135 1.00 0.00 H new ATOM 933 N PRO A 66 -14.203 -2.193 3.945 1.00 0.00 N ATOM 934 CA PRO A 66 -15.565 -1.802 4.330 1.00 0.00 C ATOM 935 C PRO A 66 -16.306 -2.885 5.105 1.00 0.00 C ATOM 936 O PRO A 66 -17.182 -2.587 5.917 1.00 0.00 O ATOM 937 CB PRO A 66 -16.238 -1.551 2.984 1.00 0.00 C ATOM 938 CG PRO A 66 -15.138 -1.063 2.105 1.00 0.00 C ATOM 939 CD PRO A 66 -13.887 -1.768 2.566 1.00 0.00 C ATOM 0 HA PRO A 66 -15.565 -0.944 5.002 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -16.688 -2.462 2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -17.035 -0.813 3.070 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -15.348 -1.286 1.059 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -15.027 0.018 2.184 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -13.652 -2.621 1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -13.023 -1.104 2.541 1.00 0.00 H new ATOM 947 N GLN A 67 -15.957 -4.142 4.853 1.00 0.00 N ATOM 948 CA GLN A 67 -16.596 -5.257 5.534 1.00 0.00 C ATOM 949 C GLN A 67 -16.385 -5.162 7.043 1.00 0.00 C ATOM 950 O GLN A 67 -17.088 -5.809 7.819 1.00 0.00 O ATOM 951 CB GLN A 67 -16.031 -6.577 5.010 1.00 0.00 C ATOM 952 CG GLN A 67 -16.818 -7.793 5.459 1.00 0.00 C ATOM 953 CD GLN A 67 -18.272 -7.714 5.046 1.00 0.00 C ATOM 954 OE1 GLN A 67 -19.053 -6.952 5.616 1.00 0.00 O ATOM 955 NE2 GLN A 67 -18.635 -8.480 4.028 1.00 0.00 N ATOM 0 H GLN A 67 -15.236 -4.412 4.183 1.00 0.00 H new ATOM 0 HA GLN A 67 -17.667 -5.218 5.333 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -16.013 -6.548 3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -14.998 -6.679 5.344 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -16.369 -8.691 5.035 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -16.754 -7.886 6.543 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -17.954 -9.097 3.586 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -19.596 -8.453 3.687 1.00 0.00 H new ATOM 964 N GLY A 68 -15.412 -4.353 7.452 1.00 0.00 N ATOM 965 CA GLY A 68 -15.125 -4.185 8.861 1.00 0.00 C ATOM 966 C GLY A 68 -13.892 -4.953 9.287 1.00 0.00 C ATOM 967 O GLY A 68 -13.775 -5.358 10.445 1.00 0.00 O ATOM 0 H GLY A 68 -14.816 -3.810 6.828 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -14.985 -3.126 9.078 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -15.981 -4.520 9.447 1.00 0.00 H new ATOM 971 N GLU A 69 -12.968 -5.153 8.352 1.00 0.00 N ATOM 972 CA GLU A 69 -11.736 -5.878 8.649 1.00 0.00 C ATOM 973 C GLU A 69 -10.513 -5.064 8.249 1.00 0.00 C ATOM 974 O GLU A 69 -10.593 -4.191 7.386 1.00 0.00 O ATOM 975 CB GLU A 69 -11.726 -7.235 7.941 1.00 0.00 C ATOM 976 CG GLU A 69 -11.818 -7.140 6.428 1.00 0.00 C ATOM 977 CD GLU A 69 -11.814 -8.502 5.758 1.00 0.00 C ATOM 978 OE1 GLU A 69 -10.826 -9.245 5.934 1.00 0.00 O ATOM 979 OE2 GLU A 69 -12.798 -8.822 5.061 1.00 0.00 O ATOM 0 H GLU A 69 -13.047 -4.826 7.389 1.00 0.00 H new ATOM 0 HA GLU A 69 -11.697 -6.046 9.725 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -10.812 -7.766 8.207 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -12.560 -7.832 8.309 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -12.729 -6.607 6.156 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -10.981 -6.552 6.053 1.00 0.00 H new ATOM 986 N LEU A 70 -9.381 -5.353 8.881 1.00 0.00 N ATOM 987 CA LEU A 70 -8.143 -4.642 8.587 1.00 0.00 C ATOM 988 C LEU A 70 -7.023 -5.610 8.222 1.00 0.00 C ATOM 989 O LEU A 70 -6.714 -6.534 8.973 1.00 0.00 O ATOM 990 CB LEU A 70 -7.733 -3.773 9.782 1.00 0.00 C ATOM 991 CG LEU A 70 -6.402 -3.020 9.634 1.00 0.00 C ATOM 992 CD1 LEU A 70 -5.222 -3.974 9.777 1.00 0.00 C ATOM 993 CD2 LEU A 70 -6.340 -2.294 8.293 1.00 0.00 C ATOM 0 H LEU A 70 -9.295 -6.073 9.598 1.00 0.00 H new ATOM 0 HA LEU A 70 -8.320 -3.997 7.726 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -8.523 -3.044 9.966 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -7.673 -4.408 10.666 1.00 0.00 H new ATOM 0 HG LEU A 70 -6.342 -2.279 10.431 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -4.290 -3.419 9.669 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -5.252 -4.445 10.760 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -5.279 -4.741 9.005 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -5.390 -1.767 8.208 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -6.427 -3.018 7.483 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -7.159 -1.578 8.229 1.00 0.00 H new ATOM 1005 N VAL A 71 -6.416 -5.378 7.064 1.00 0.00 N ATOM 1006 CA VAL A 71 -5.319 -6.212 6.586 1.00 0.00 C ATOM 1007 C VAL A 71 -3.983 -5.520 6.839 1.00 0.00 C ATOM 1008 O VAL A 71 -3.888 -4.296 6.759 1.00 0.00 O ATOM 1009 CB VAL A 71 -5.465 -6.513 5.080 1.00 0.00 C ATOM 1010 CG1 VAL A 71 -4.374 -7.464 4.607 1.00 0.00 C ATOM 1011 CG2 VAL A 71 -6.844 -7.081 4.782 1.00 0.00 C ATOM 0 H VAL A 71 -6.667 -4.615 6.435 1.00 0.00 H new ATOM 0 HA VAL A 71 -5.352 -7.154 7.134 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.354 -5.577 4.533 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -4.499 -7.660 3.542 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -3.397 -7.012 4.780 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.444 -8.401 5.159 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -6.930 -7.288 3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.986 -8.005 5.343 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -7.606 -6.358 5.074 1.00 0.00 H new ATOM 1021 N GLU A 72 -2.955 -6.301 7.156 1.00 0.00 N ATOM 1022 CA GLU A 72 -1.634 -5.739 7.428 1.00 0.00 C ATOM 1023 C GLU A 72 -0.585 -6.286 6.467 1.00 0.00 C ATOM 1024 O GLU A 72 -0.494 -7.494 6.249 1.00 0.00 O ATOM 1025 CB GLU A 72 -1.214 -6.020 8.875 1.00 0.00 C ATOM 1026 CG GLU A 72 -1.045 -7.496 9.202 1.00 0.00 C ATOM 1027 CD GLU A 72 -2.357 -8.255 9.204 1.00 0.00 C ATOM 1028 OE1 GLU A 72 -3.250 -7.896 10.001 1.00 0.00 O ATOM 1029 OE2 GLU A 72 -2.493 -9.207 8.407 1.00 0.00 O ATOM 0 H GLU A 72 -3.009 -7.317 7.231 1.00 0.00 H new ATOM 0 HA GLU A 72 -1.702 -4.661 7.280 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -0.274 -5.506 9.075 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -1.959 -5.594 9.547 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -0.371 -7.949 8.475 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -0.573 -7.594 10.180 1.00 0.00 H new ATOM 1036 N ILE A 73 0.211 -5.382 5.901 1.00 0.00 N ATOM 1037 CA ILE A 73 1.266 -5.761 4.969 1.00 0.00 C ATOM 1038 C ILE A 73 2.518 -4.933 5.232 1.00 0.00 C ATOM 1039 O ILE A 73 2.554 -3.736 4.939 1.00 0.00 O ATOM 1040 CB ILE A 73 0.831 -5.560 3.502 1.00 0.00 C ATOM 1041 CG1 ILE A 73 -0.499 -6.264 3.225 1.00 0.00 C ATOM 1042 CG2 ILE A 73 1.905 -6.064 2.549 1.00 0.00 C ATOM 1043 CD1 ILE A 73 -1.695 -5.553 3.829 1.00 0.00 C ATOM 0 H ILE A 73 0.144 -4.379 6.073 1.00 0.00 H new ATOM 0 HA ILE A 73 1.475 -6.819 5.126 1.00 0.00 H new ATOM 0 HB ILE A 73 0.694 -4.492 3.336 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -0.641 -6.346 2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -0.453 -7.279 3.618 1.00 0.00 H new ATOM 0 HG21 ILE A 73 1.578 -5.913 1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.831 -5.514 2.720 1.00 0.00 H new ATOM 0 HG23 ILE A 73 2.076 -7.126 2.723 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.604 -6.106 3.594 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.575 -5.495 4.911 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -1.766 -4.546 3.417 1.00 0.00 H new ATOM 1055 N ASP A 74 3.536 -5.565 5.803 1.00 0.00 N ATOM 1056 CA ASP A 74 4.777 -4.872 6.120 1.00 0.00 C ATOM 1057 C ASP A 74 5.546 -4.484 4.860 1.00 0.00 C ATOM 1058 O ASP A 74 6.261 -5.297 4.274 1.00 0.00 O ATOM 1059 CB ASP A 74 5.654 -5.734 7.029 1.00 0.00 C ATOM 1060 CG ASP A 74 4.978 -6.054 8.349 1.00 0.00 C ATOM 1061 OD1 ASP A 74 4.647 -5.106 9.091 1.00 0.00 O ATOM 1062 OD2 ASP A 74 4.780 -7.253 8.639 1.00 0.00 O ATOM 0 H ASP A 74 3.526 -6.553 6.055 1.00 0.00 H new ATOM 0 HA ASP A 74 4.514 -3.954 6.645 1.00 0.00 H new ATOM 0 HB2 ASP A 74 5.902 -6.663 6.516 1.00 0.00 H new ATOM 0 HB3 ASP A 74 6.593 -5.216 7.221 1.00 0.00 H new ATOM 1067 N GLY A 75 5.409 -3.220 4.473 1.00 0.00 N ATOM 1068 CA GLY A 75 6.096 -2.688 3.310 1.00 0.00 C ATOM 1069 C GLY A 75 7.597 -2.893 3.357 1.00 0.00 C ATOM 1070 O GLY A 75 8.283 -2.619 2.377 1.00 0.00 O ATOM 0 H GLY A 75 4.821 -2.541 4.957 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.699 -3.163 2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.884 -1.622 3.227 1.00 0.00 H new ATOM 1074 N ARG A 76 8.116 -3.298 4.516 1.00 0.00 N ATOM 1075 CA ARG A 76 9.548 -3.484 4.697 1.00 0.00 C ATOM 1076 C ARG A 76 10.061 -4.797 4.108 1.00 0.00 C ATOM 1077 O ARG A 76 10.894 -4.796 3.201 1.00 0.00 O ATOM 1078 CB ARG A 76 9.900 -3.416 6.184 1.00 0.00 C ATOM 1079 CG ARG A 76 9.509 -2.100 6.838 1.00 0.00 C ATOM 1080 CD ARG A 76 9.885 -2.075 8.311 1.00 0.00 C ATOM 1081 NE ARG A 76 11.324 -2.223 8.512 1.00 0.00 N ATOM 1082 CZ ARG A 76 11.910 -2.219 9.707 1.00 0.00 C ATOM 1083 NH1 ARG A 76 11.184 -2.075 10.809 1.00 0.00 N ATOM 1084 NH2 ARG A 76 13.225 -2.359 9.800 1.00 0.00 N ATOM 0 H ARG A 76 7.559 -3.503 5.345 1.00 0.00 H new ATOM 0 HA ARG A 76 10.039 -2.677 4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 76 9.403 -4.234 6.705 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.973 -3.568 6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 76 10.001 -1.276 6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 76 8.435 -1.946 6.733 1.00 0.00 H new ATOM 0 HD2 ARG A 76 9.552 -1.136 8.754 1.00 0.00 H new ATOM 0 HD3 ARG A 76 9.362 -2.877 8.832 1.00 0.00 H new ATOM 0 HE ARG A 76 11.915 -2.336 7.688 1.00 0.00 H new ATOM 0 HH11 ARG A 76 10.172 -1.967 10.742 1.00 0.00 H new ATOM 0 HH12 ARG A 76 11.638 -2.073 11.722 1.00 0.00 H new ATOM 0 HH21 ARG A 76 13.787 -2.470 8.956 1.00 0.00 H new ATOM 0 HH22 ARG A 76 13.675 -2.356 10.716 1.00 0.00 H new