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= -3.47! K(o=-5.6!,f=-2.4) USER MOD Set 1.3: A 41 THR OG1 : rot 180:sc= -2.11 USER MOD Single : A 16 SER OG : rot 156:sc= -1.17 USER MOD Single : A 22 SER OG : rot 130:sc= -0.172 USER MOD Single : A 24 HIS : no HD1:sc= -1.43 K(o=-1.4,f=-6.1!) USER MOD Single : A 28 GLN : amide:sc= -5.26 K(o=-5.3,f=-17!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl -122:sc= -0.0753 (180deg=-0.705) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -169:sc= -0.0253 (180deg=-0.191) USER MOD Single : A 62 HIS : no HD1:sc= -1.4 K(o=-1.4,f=-2.9!) USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.952 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 13 -8.548 -3.351 -5.243 1.00 0.00 N ATOM 78 CA ILE A 13 -8.932 -1.944 -5.190 1.00 0.00 C ATOM 79 C ILE A 13 -10.311 -1.782 -4.555 1.00 0.00 C ATOM 80 O ILE A 13 -11.115 -2.715 -4.546 1.00 0.00 O ATOM 81 CB ILE A 13 -8.924 -1.286 -6.592 1.00 0.00 C ATOM 82 CG1 ILE A 13 -7.502 -1.235 -7.163 1.00 0.00 C ATOM 83 CG2 ILE A 13 -9.509 0.120 -6.529 1.00 0.00 C ATOM 84 CD1 ILE A 13 -6.906 -2.591 -7.471 1.00 0.00 C ATOM 0 HA ILE A 13 -8.189 -1.437 -4.575 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.542 -1.895 -7.251 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.511 -0.639 -8.076 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.856 -0.720 -6.452 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.494 0.565 -7.524 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.536 0.071 -6.169 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.915 0.731 -5.849 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.900 -2.464 -7.871 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.862 -3.185 -6.558 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.527 -3.103 -8.207 1.00 0.00 H new ATOM 96 N GLY A 14 -10.573 -0.596 -4.018 1.00 0.00 N ATOM 97 CA GLY A 14 -11.852 -0.334 -3.379 1.00 0.00 C ATOM 98 C GLY A 14 -11.757 -0.363 -1.863 1.00 0.00 C ATOM 99 O GLY A 14 -12.754 -0.170 -1.169 1.00 0.00 O ATOM 0 H GLY A 14 -9.923 0.190 -4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.222 0.640 -3.699 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.579 -1.076 -3.709 1.00 0.00 H new ATOM 103 N LEU A 15 -10.553 -0.608 -1.350 1.00 0.00 N ATOM 104 CA LEU A 15 -10.325 -0.665 0.088 1.00 0.00 C ATOM 105 C LEU A 15 -9.507 0.532 0.552 1.00 0.00 C ATOM 106 O LEU A 15 -8.901 1.233 -0.255 1.00 0.00 O ATOM 107 CB LEU A 15 -9.579 -1.949 0.453 1.00 0.00 C ATOM 108 CG LEU A 15 -10.269 -3.248 0.044 1.00 0.00 C ATOM 109 CD1 LEU A 15 -9.377 -4.437 0.367 1.00 0.00 C ATOM 110 CD2 LEU A 15 -11.614 -3.379 0.739 1.00 0.00 C ATOM 0 H LEU A 15 -9.719 -0.771 -1.914 1.00 0.00 H new ATOM 0 HA LEU A 15 -11.296 -0.649 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.593 -1.920 -0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.424 -1.964 1.532 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.445 -3.228 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.878 -5.359 0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.437 -4.345 -0.177 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.176 -4.461 1.438 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -12.091 -4.311 0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.467 -3.382 1.819 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -12.250 -2.538 0.462 1.00 0.00 H new ATOM 122 N SER A 16 -9.470 0.746 1.862 1.00 0.00 N ATOM 123 CA SER A 16 -8.697 1.842 2.425 1.00 0.00 C ATOM 124 C SER A 16 -7.388 1.305 2.989 1.00 0.00 C ATOM 125 O SER A 16 -7.289 0.122 3.316 1.00 0.00 O ATOM 126 CB SER A 16 -9.493 2.563 3.515 1.00 0.00 C ATOM 127 OG SER A 16 -9.842 1.676 4.562 1.00 0.00 O ATOM 0 H SER A 16 -9.964 0.177 2.550 1.00 0.00 H new ATOM 0 HA SER A 16 -8.479 2.562 1.636 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.904 3.388 3.915 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.396 2.996 3.084 1.00 0.00 H new ATOM 0 HG SER A 16 -9.991 2.185 5.386 1.00 0.00 H new ATOM 133 N VAL A 17 -6.380 2.163 3.090 1.00 0.00 N ATOM 134 CA VAL A 17 -5.084 1.738 3.597 1.00 0.00 C ATOM 135 C VAL A 17 -4.387 2.860 4.361 1.00 0.00 C ATOM 136 O VAL A 17 -4.344 4.003 3.907 1.00 0.00 O ATOM 137 CB VAL A 17 -4.186 1.249 2.442 1.00 0.00 C ATOM 138 CG1 VAL A 17 -4.087 2.309 1.355 1.00 0.00 C ATOM 139 CG2 VAL A 17 -2.806 0.856 2.952 1.00 0.00 C ATOM 0 H VAL A 17 -6.435 3.148 2.830 1.00 0.00 H new ATOM 0 HA VAL A 17 -5.256 0.914 4.289 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.644 0.360 2.008 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.449 1.945 0.549 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.081 2.522 0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.659 3.220 1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.193 0.515 2.118 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.332 1.718 3.421 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.903 0.053 3.683 1.00 0.00 H new ATOM 149 N ARG A 18 -3.843 2.523 5.527 1.00 0.00 N ATOM 150 CA ARG A 18 -3.149 3.499 6.362 1.00 0.00 C ATOM 151 C ARG A 18 -1.672 3.142 6.514 1.00 0.00 C ATOM 152 O ARG A 18 -1.327 2.002 6.825 1.00 0.00 O ATOM 153 CB ARG A 18 -3.808 3.584 7.739 1.00 0.00 C ATOM 154 CG ARG A 18 -3.779 2.274 8.512 1.00 0.00 C ATOM 155 CD ARG A 18 -4.436 2.417 9.877 1.00 0.00 C ATOM 156 NE ARG A 18 -4.410 1.166 10.633 1.00 0.00 N ATOM 157 CZ ARG A 18 -5.078 0.069 10.278 1.00 0.00 C ATOM 158 NH1 ARG A 18 -5.863 0.077 9.208 1.00 0.00 N ATOM 159 NH2 ARG A 18 -4.971 -1.036 11.005 1.00 0.00 N ATOM 0 H ARG A 18 -3.869 1.580 5.916 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.219 4.470 5.871 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.306 4.353 8.326 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.844 3.901 7.618 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.292 1.501 7.939 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.747 1.947 8.636 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.925 3.194 10.445 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.469 2.742 9.750 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.847 1.131 11.483 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.958 0.927 8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.371 -0.766 8.942 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.378 -1.045 11.835 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.482 -1.876 10.734 1.00 0.00 H new ATOM 173 N ILE A 19 -0.808 4.127 6.287 1.00 0.00 N ATOM 174 CA ILE A 19 0.632 3.928 6.393 1.00 0.00 C ATOM 175 C ILE A 19 1.150 4.343 7.767 1.00 0.00 C ATOM 176 O ILE A 19 1.063 5.510 8.148 1.00 0.00 O ATOM 177 CB ILE A 19 1.388 4.729 5.307 1.00 0.00 C ATOM 178 CG1 ILE A 19 1.014 4.225 3.910 1.00 0.00 C ATOM 179 CG2 ILE A 19 2.898 4.642 5.519 1.00 0.00 C ATOM 180 CD1 ILE A 19 -0.455 4.418 3.563 1.00 0.00 C ATOM 0 H ILE A 19 -1.083 5.074 6.027 1.00 0.00 H new ATOM 0 HA ILE A 19 0.816 2.863 6.249 1.00 0.00 H new ATOM 0 HB ILE A 19 1.092 5.775 5.389 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.624 4.744 3.171 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.259 3.165 3.838 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.408 5.213 4.743 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.152 5.051 6.497 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.213 3.600 5.469 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.645 4.038 2.559 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.072 3.876 4.279 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.702 5.479 3.602 1.00 0.00 H new ATOM 192 N ALA A 20 1.706 3.381 8.499 1.00 0.00 N ATOM 193 CA ALA A 20 2.257 3.651 9.820 1.00 0.00 C ATOM 194 C ALA A 20 3.682 4.163 9.698 1.00 0.00 C ATOM 195 O ALA A 20 3.986 5.301 10.052 1.00 0.00 O ATOM 196 CB ALA A 20 2.209 2.398 10.682 1.00 0.00 C ATOM 0 H ALA A 20 1.786 2.410 8.199 1.00 0.00 H new ATOM 0 HA ALA A 20 1.653 4.420 10.301 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.624 2.617 11.666 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.175 2.070 10.790 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.793 1.608 10.209 1.00 0.00 H new ATOM 202 N ARG A 21 4.543 3.306 9.176 1.00 0.00 N ATOM 203 CA ARG A 21 5.941 3.641 8.971 1.00 0.00 C ATOM 204 C ARG A 21 6.244 3.759 7.479 1.00 0.00 C ATOM 205 O ARG A 21 5.753 2.964 6.676 1.00 0.00 O ATOM 206 CB ARG A 21 6.862 2.597 9.614 1.00 0.00 C ATOM 207 CG ARG A 21 6.841 2.595 11.137 1.00 0.00 C ATOM 208 CD ARG A 21 5.499 2.138 11.692 1.00 0.00 C ATOM 209 NE ARG A 21 5.509 2.059 13.151 1.00 0.00 N ATOM 210 CZ ARG A 21 5.632 3.117 13.951 1.00 0.00 C ATOM 211 NH1 ARG A 21 5.704 4.341 13.443 1.00 0.00 N ATOM 212 NH2 ARG A 21 5.667 2.950 15.266 1.00 0.00 N ATOM 0 H ARG A 21 4.293 2.361 8.883 1.00 0.00 H new ATOM 0 HA ARG A 21 6.129 4.601 9.451 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.575 1.608 9.257 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.883 2.774 9.277 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.628 1.939 11.509 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.062 3.598 11.503 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.720 2.829 11.372 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.249 1.161 11.278 1.00 0.00 H new ATOM 0 HE ARG A 21 5.416 1.139 13.582 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.665 4.477 12.433 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.798 5.146 14.063 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.600 2.013 15.663 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.761 3.759 15.880 1.00 0.00 H new ATOM 226 N SER A 22 7.046 4.753 7.110 1.00 0.00 N ATOM 227 CA SER A 22 7.396 4.969 5.710 1.00 0.00 C ATOM 228 C SER A 22 8.876 5.302 5.553 1.00 0.00 C ATOM 229 O SER A 22 9.555 5.648 6.519 1.00 0.00 O ATOM 230 CB SER A 22 6.545 6.093 5.118 1.00 0.00 C ATOM 231 OG SER A 22 6.877 6.326 3.760 1.00 0.00 O ATOM 0 H SER A 22 7.465 5.420 7.758 1.00 0.00 H new ATOM 0 HA SER A 22 7.196 4.043 5.171 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.489 5.834 5.198 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.693 7.007 5.693 1.00 0.00 H new ATOM 0 HG SER A 22 6.059 6.335 3.220 1.00 0.00 H new ATOM 237 N VAL A 23 9.368 5.194 4.322 1.00 0.00 N ATOM 238 CA VAL A 23 10.766 5.482 4.023 1.00 0.00 C ATOM 239 C VAL A 23 11.033 6.987 4.019 1.00 0.00 C ATOM 240 O VAL A 23 12.132 7.432 4.351 1.00 0.00 O ATOM 241 CB VAL A 23 11.178 4.877 2.664 1.00 0.00 C ATOM 242 CG1 VAL A 23 10.254 5.362 1.557 1.00 0.00 C ATOM 243 CG2 VAL A 23 12.630 5.210 2.341 1.00 0.00 C ATOM 0 H VAL A 23 8.816 4.908 3.513 1.00 0.00 H new ATOM 0 HA VAL A 23 11.366 5.024 4.809 1.00 0.00 H new ATOM 0 HB VAL A 23 11.087 3.793 2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.562 4.924 0.608 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.230 5.062 1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.307 6.449 1.489 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.898 4.773 1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 23 12.754 6.292 2.296 1.00 0.00 H new ATOM 0 HG23 VAL A 23 13.278 4.803 3.117 1.00 0.00 H new ATOM 253 N HIS A 24 10.021 7.767 3.650 1.00 0.00 N ATOM 254 CA HIS A 24 10.146 9.222 3.613 1.00 0.00 C ATOM 255 C HIS A 24 9.140 9.881 4.550 1.00 0.00 C ATOM 256 O HIS A 24 7.976 9.483 4.607 1.00 0.00 O ATOM 257 CB HIS A 24 9.954 9.744 2.187 1.00 0.00 C ATOM 258 CG HIS A 24 11.145 9.530 1.304 1.00 0.00 C ATOM 259 ND1 HIS A 24 11.720 8.296 1.098 1.00 0.00 N ATOM 260 CD2 HIS A 24 11.865 10.407 0.563 1.00 0.00 C ATOM 261 CE1 HIS A 24 12.743 8.419 0.270 1.00 0.00 C ATOM 262 NE2 HIS A 24 12.852 9.690 -0.068 1.00 0.00 N ATOM 0 H HIS A 24 9.104 7.416 3.372 1.00 0.00 H new ATOM 0 HA HIS A 24 11.150 9.479 3.949 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.089 9.251 1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.728 10.810 2.227 1.00 0.00 H new ATOM 0 HD2 HIS A 24 11.695 11.471 0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 24 13.380 7.617 -0.071 1.00 0.00 H new ATOM 0 HE2 HIS A 24 13.556 10.077 -0.697 1.00 0.00 H new ATOM 271 N ARG A 25 9.597 10.890 5.285 1.00 0.00 N ATOM 272 CA ARG A 25 8.741 11.603 6.223 1.00 0.00 C ATOM 273 C ARG A 25 7.601 12.314 5.502 1.00 0.00 C ATOM 274 O ARG A 25 6.549 12.571 6.085 1.00 0.00 O ATOM 275 CB ARG A 25 9.563 12.613 7.029 1.00 0.00 C ATOM 276 CG ARG A 25 10.258 13.656 6.171 1.00 0.00 C ATOM 277 CD ARG A 25 11.110 14.590 7.016 1.00 0.00 C ATOM 278 NE ARG A 25 10.318 15.299 8.017 1.00 0.00 N ATOM 279 CZ ARG A 25 10.830 16.163 8.892 1.00 0.00 C ATOM 280 NH1 ARG A 25 12.131 16.426 8.891 1.00 0.00 N ATOM 281 NH2 ARG A 25 10.038 16.764 9.770 1.00 0.00 N ATOM 0 H ARG A 25 10.557 11.232 5.248 1.00 0.00 H new ATOM 0 HA ARG A 25 8.307 10.870 6.903 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.908 13.117 7.739 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.312 12.077 7.612 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.884 13.161 5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.513 14.235 5.624 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.893 14.017 7.513 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.607 15.313 6.369 1.00 0.00 H new ATOM 0 HE ARG A 25 9.314 15.122 8.048 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.744 15.966 8.218 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.518 17.088 9.563 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.038 16.564 9.775 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.429 17.426 10.440 1.00 0.00 H new ATOM 295 N ASP A 26 7.816 12.626 4.229 1.00 0.00 N ATOM 296 CA ASP A 26 6.804 13.304 3.427 1.00 0.00 C ATOM 297 C ASP A 26 5.591 12.406 3.211 1.00 0.00 C ATOM 298 O ASP A 26 4.475 12.884 3.016 1.00 0.00 O ATOM 299 CB ASP A 26 7.389 13.730 2.079 1.00 0.00 C ATOM 300 CG ASP A 26 8.567 14.671 2.233 1.00 0.00 C ATOM 301 OD1 ASP A 26 8.385 15.760 2.819 1.00 0.00 O ATOM 302 OD2 ASP A 26 9.672 14.320 1.769 1.00 0.00 O ATOM 0 H ASP A 26 8.682 12.420 3.730 1.00 0.00 H new ATOM 0 HA ASP A 26 6.482 14.193 3.969 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.704 12.845 1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.614 14.216 1.487 1.00 0.00 H new ATOM 307 N ILE A 27 5.826 11.104 3.254 1.00 0.00 N ATOM 308 CA ILE A 27 4.773 10.121 3.070 1.00 0.00 C ATOM 309 C ILE A 27 4.402 9.471 4.400 1.00 0.00 C ATOM 310 O ILE A 27 3.297 8.956 4.571 1.00 0.00 O ATOM 311 CB ILE A 27 5.206 9.021 2.083 1.00 0.00 C ATOM 312 CG1 ILE A 27 5.745 9.645 0.793 1.00 0.00 C ATOM 313 CG2 ILE A 27 4.038 8.084 1.789 1.00 0.00 C ATOM 314 CD1 ILE A 27 4.683 10.318 -0.052 1.00 0.00 C ATOM 0 H ILE A 27 6.749 10.701 3.417 1.00 0.00 H new ATOM 0 HA ILE A 27 3.908 10.646 2.665 1.00 0.00 H new ATOM 0 HB ILE A 27 6.006 8.436 2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.511 10.377 1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.230 8.869 0.200 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.358 7.311 1.090 1.00 0.00 H new ATOM 0 HG22 ILE A 27 3.703 7.618 2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.217 8.652 1.351 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.142 10.736 -0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.928 9.586 -0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.214 11.117 0.522 1.00 0.00 H new ATOM 326 N GLN A 28 5.345 9.495 5.332 1.00 0.00 N ATOM 327 CA GLN A 28 5.151 8.910 6.654 1.00 0.00 C ATOM 328 C GLN A 28 3.905 9.471 7.336 1.00 0.00 C ATOM 329 O GLN A 28 3.568 10.643 7.178 1.00 0.00 O ATOM 330 CB GLN A 28 6.382 9.193 7.521 1.00 0.00 C ATOM 331 CG GLN A 28 6.264 8.701 8.953 1.00 0.00 C ATOM 332 CD GLN A 28 6.355 7.194 9.063 1.00 0.00 C ATOM 333 OE1 GLN A 28 5.541 6.468 8.496 1.00 0.00 O ATOM 334 NE2 GLN A 28 7.357 6.720 9.797 1.00 0.00 N ATOM 0 H GLN A 28 6.263 9.918 5.195 1.00 0.00 H new ATOM 0 HA GLN A 28 5.015 7.835 6.534 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.252 8.726 7.059 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.565 10.267 7.532 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.053 9.153 9.554 1.00 0.00 H new ATOM 0 HG3 GLN A 28 5.314 9.035 9.370 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.007 7.363 10.248 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.475 5.713 9.909 1.00 0.00 H new ATOM 343 N GLY A 29 3.233 8.619 8.107 1.00 0.00 N ATOM 344 CA GLY A 29 2.039 9.036 8.821 1.00 0.00 C ATOM 345 C GLY A 29 0.897 9.439 7.906 1.00 0.00 C ATOM 346 O GLY A 29 -0.115 9.962 8.372 1.00 0.00 O ATOM 0 H GLY A 29 3.496 7.644 8.250 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.708 8.222 9.466 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.288 9.876 9.470 1.00 0.00 H new ATOM 350 N ILE A 30 1.048 9.200 6.606 1.00 0.00 N ATOM 351 CA ILE A 30 0.012 9.548 5.653 1.00 0.00 C ATOM 352 C ILE A 30 -0.755 8.314 5.194 1.00 0.00 C ATOM 353 O ILE A 30 -0.177 7.376 4.648 1.00 0.00 O ATOM 354 CB ILE A 30 0.585 10.283 4.425 1.00 0.00 C ATOM 355 CG1 ILE A 30 1.280 11.572 4.868 1.00 0.00 C ATOM 356 CG2 ILE A 30 -0.517 10.585 3.413 1.00 0.00 C ATOM 357 CD1 ILE A 30 1.768 12.422 3.711 1.00 0.00 C ATOM 0 H ILE A 30 1.876 8.769 6.195 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.672 10.221 6.170 1.00 0.00 H new ATOM 0 HB ILE A 30 1.317 9.637 3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.589 12.158 5.474 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.127 11.319 5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.090 11.104 2.555 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.974 9.652 3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.275 11.215 3.878 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.250 13.320 4.097 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.483 11.853 3.117 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.922 12.706 3.085 1.00 0.00 H new ATOM 369 N SER A 31 -2.064 8.333 5.412 1.00 0.00 N ATOM 370 CA SER A 31 -2.925 7.225 5.017 1.00 0.00 C ATOM 371 C SER A 31 -3.702 7.587 3.759 1.00 0.00 C ATOM 372 O SER A 31 -3.585 8.703 3.252 1.00 0.00 O ATOM 373 CB SER A 31 -3.892 6.871 6.147 1.00 0.00 C ATOM 374 OG SER A 31 -4.721 7.972 6.474 1.00 0.00 O ATOM 0 H SER A 31 -2.554 9.106 5.862 1.00 0.00 H new ATOM 0 HA SER A 31 -2.299 6.357 4.809 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.509 6.023 5.849 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.329 6.562 7.028 1.00 0.00 H new ATOM 0 HG SER A 31 -5.331 7.719 7.198 1.00 0.00 H new ATOM 380 N GLY A 32 -4.495 6.649 3.254 1.00 0.00 N ATOM 381 CA GLY A 32 -5.266 6.920 2.060 1.00 0.00 C ATOM 382 C GLY A 32 -5.938 5.689 1.497 1.00 0.00 C ATOM 383 O GLY A 32 -5.975 4.640 2.135 1.00 0.00 O ATOM 0 H GLY A 32 -4.616 5.715 3.647 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.024 7.669 2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.611 7.349 1.301 1.00 0.00 H new ATOM 387 N ARG A 33 -6.474 5.830 0.293 1.00 0.00 N ATOM 388 CA ARG A 33 -7.162 4.745 -0.387 1.00 0.00 C ATOM 389 C ARG A 33 -6.243 4.056 -1.400 1.00 0.00 C ATOM 390 O ARG A 33 -5.119 4.470 -1.616 1.00 0.00 O ATOM 391 CB ARG A 33 -8.466 5.223 -1.010 1.00 0.00 C ATOM 392 CG ARG A 33 -9.599 5.393 0.000 1.00 0.00 C ATOM 393 CD ARG A 33 -9.241 6.365 1.118 1.00 0.00 C ATOM 394 NE ARG A 33 -10.215 6.334 2.213 1.00 0.00 N ATOM 395 CZ ARG A 33 -11.484 6.718 2.100 1.00 0.00 C ATOM 396 NH1 ARG A 33 -11.937 7.211 0.957 1.00 0.00 N ATOM 397 NH2 ARG A 33 -12.299 6.623 3.141 1.00 0.00 N ATOM 0 H ARG A 33 -6.444 6.700 -0.239 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.429 3.993 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.292 6.175 -1.512 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.776 4.511 -1.775 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.491 5.749 -0.515 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.846 4.423 0.431 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.252 6.121 1.507 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.184 7.376 0.714 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.899 5.996 3.122 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.312 7.298 0.156 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.911 7.503 0.878 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.953 6.256 4.028 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.272 6.917 3.055 1.00 0.00 H new ATOM 411 N VAL A 34 -6.696 2.952 -1.950 1.00 0.00 N ATOM 412 CA VAL A 34 -5.876 2.158 -2.878 1.00 0.00 C ATOM 413 C VAL A 34 -6.232 2.367 -4.345 1.00 0.00 C ATOM 414 O VAL A 34 -7.367 2.685 -4.664 1.00 0.00 O ATOM 415 CB VAL A 34 -5.997 0.655 -2.557 1.00 0.00 C ATOM 416 CG1 VAL A 34 -7.411 0.161 -2.820 1.00 0.00 C ATOM 417 CG2 VAL A 34 -4.983 -0.148 -3.360 1.00 0.00 C ATOM 0 H VAL A 34 -7.627 2.572 -1.779 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.854 2.508 -2.733 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.781 0.512 -1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.474 -0.902 -2.587 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.112 0.712 -2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.662 0.318 -3.869 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.084 -1.206 -3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.162 0.001 -4.425 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.976 0.186 -3.111 1.00 0.00 H new ATOM 427 N VAL A 35 -5.265 2.140 -5.246 1.00 0.00 N ATOM 428 CA VAL A 35 -5.545 2.225 -6.677 1.00 0.00 C ATOM 429 C VAL A 35 -4.873 1.066 -7.419 1.00 0.00 C ATOM 430 O VAL A 35 -5.519 0.340 -8.175 1.00 0.00 O ATOM 431 CB VAL A 35 -5.129 3.569 -7.321 1.00 0.00 C ATOM 432 CG1 VAL A 35 -3.697 3.555 -7.804 1.00 0.00 C ATOM 433 CG2 VAL A 35 -6.061 3.905 -8.473 1.00 0.00 C ATOM 0 H VAL A 35 -4.302 1.901 -5.011 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.629 2.160 -6.772 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.205 4.335 -6.549 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.453 4.520 -8.248 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.031 3.364 -6.963 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.572 2.771 -8.551 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.760 4.853 -8.920 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -6.010 3.117 -9.224 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -7.083 3.987 -8.102 1.00 0.00 H new ATOM 443 N ASP A 36 -3.572 0.885 -7.171 1.00 0.00 N ATOM 444 CA ASP A 36 -2.813 -0.204 -7.784 1.00 0.00 C ATOM 445 C ASP A 36 -1.522 -0.474 -7.012 1.00 0.00 C ATOM 446 O ASP A 36 -1.106 0.333 -6.177 1.00 0.00 O ATOM 447 CB ASP A 36 -2.508 0.078 -9.263 1.00 0.00 C ATOM 448 CG ASP A 36 -1.417 1.111 -9.471 1.00 0.00 C ATOM 449 OD1 ASP A 36 -1.640 2.288 -9.135 1.00 0.00 O ATOM 450 OD2 ASP A 36 -0.336 0.739 -9.973 1.00 0.00 O ATOM 0 H ASP A 36 -3.024 1.480 -6.549 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.436 -1.097 -7.738 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.213 -0.852 -9.749 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -3.419 0.420 -9.755 1.00 0.00 H new ATOM 455 N GLU A 37 -0.879 -1.600 -7.314 1.00 0.00 N ATOM 456 CA GLU A 37 0.379 -1.964 -6.666 1.00 0.00 C ATOM 457 C GLU A 37 1.506 -2.030 -7.695 1.00 0.00 C ATOM 458 O GLU A 37 1.311 -2.521 -8.806 1.00 0.00 O ATOM 459 CB GLU A 37 0.240 -3.313 -5.955 1.00 0.00 C ATOM 460 CG GLU A 37 1.507 -3.756 -5.241 1.00 0.00 C ATOM 461 CD GLU A 37 1.349 -5.093 -4.541 1.00 0.00 C ATOM 462 OE1 GLU A 37 0.248 -5.679 -4.616 1.00 0.00 O ATOM 463 OE2 GLU A 37 2.327 -5.555 -3.917 1.00 0.00 O ATOM 0 H GLU A 37 -1.208 -2.276 -8.003 1.00 0.00 H new ATOM 0 HA GLU A 37 0.621 -1.200 -5.927 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.573 -3.251 -5.231 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.040 -4.072 -6.685 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.321 -3.823 -5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.790 -2.999 -4.510 1.00 0.00 H new ATOM 470 N THR A 38 2.685 -1.527 -7.328 1.00 0.00 N ATOM 471 CA THR A 38 3.826 -1.531 -8.238 1.00 0.00 C ATOM 472 C THR A 38 5.007 -2.294 -7.645 1.00 0.00 C ATOM 473 O THR A 38 5.180 -2.349 -6.428 1.00 0.00 O ATOM 474 CB THR A 38 4.244 -0.098 -8.570 1.00 0.00 C ATOM 475 OG1 THR A 38 3.149 0.635 -9.090 1.00 0.00 O ATOM 476 CG2 THR A 38 5.366 -0.021 -9.583 1.00 0.00 C ATOM 0 H THR A 38 2.872 -1.115 -6.414 1.00 0.00 H new ATOM 0 HA THR A 38 3.520 -2.037 -9.153 1.00 0.00 H new ATOM 0 HB THR A 38 4.594 0.326 -7.629 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.435 1.550 -9.295 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.613 1.023 -9.773 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.244 -0.537 -9.194 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.050 -0.494 -10.513 1.00 0.00 H new ATOM 484 N ARG A 39 5.814 -2.886 -8.524 1.00 0.00 N ATOM 485 CA ARG A 39 6.986 -3.662 -8.115 1.00 0.00 C ATOM 486 C ARG A 39 7.784 -2.968 -7.012 1.00 0.00 C ATOM 487 O ARG A 39 8.353 -3.629 -6.143 1.00 0.00 O ATOM 488 CB ARG A 39 7.891 -3.914 -9.324 1.00 0.00 C ATOM 489 CG ARG A 39 9.171 -4.662 -8.988 1.00 0.00 C ATOM 490 CD ARG A 39 10.028 -4.877 -10.225 1.00 0.00 C ATOM 491 NE ARG A 39 10.365 -3.617 -10.884 1.00 0.00 N ATOM 492 CZ ARG A 39 11.089 -3.533 -11.998 1.00 0.00 C ATOM 493 NH1 ARG A 39 11.555 -4.631 -12.579 1.00 0.00 N ATOM 494 NH2 ARG A 39 11.349 -2.348 -12.532 1.00 0.00 N ATOM 0 H ARG A 39 5.676 -2.843 -9.534 1.00 0.00 H new ATOM 0 HA ARG A 39 6.625 -4.609 -7.714 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.335 -4.482 -10.070 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.149 -2.957 -9.778 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.737 -4.102 -8.244 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.925 -5.626 -8.542 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.945 -5.396 -9.945 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.498 -5.522 -10.926 1.00 0.00 H new ATOM 0 HE ARG A 39 10.025 -2.751 -10.466 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.359 -5.546 -12.172 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.109 -4.560 -13.432 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.994 -1.500 -12.089 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.904 -2.284 -13.386 1.00 0.00 H new ATOM 508 N ASN A 40 7.840 -1.641 -7.054 1.00 0.00 N ATOM 509 CA ASN A 40 8.592 -0.890 -6.052 1.00 0.00 C ATOM 510 C ASN A 40 7.874 0.385 -5.619 1.00 0.00 C ATOM 511 O ASN A 40 8.503 1.312 -5.110 1.00 0.00 O ATOM 512 CB ASN A 40 9.996 -0.554 -6.576 1.00 0.00 C ATOM 513 CG ASN A 40 10.013 0.299 -7.845 1.00 0.00 C ATOM 514 OD1 ASN A 40 11.084 0.583 -8.381 1.00 0.00 O ATOM 515 ND2 ASN A 40 8.850 0.724 -8.334 1.00 0.00 N ATOM 0 H ASN A 40 7.380 -1.068 -7.761 1.00 0.00 H new ATOM 0 HA ASN A 40 8.676 -1.529 -5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 40 10.546 -0.030 -5.794 1.00 0.00 H new ATOM 0 HB3 ASN A 40 10.529 -1.484 -6.772 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.831 1.301 -9.175 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.978 0.472 -7.868 1.00 0.00 H new ATOM 522 N THR A 41 6.560 0.431 -5.811 1.00 0.00 N ATOM 523 CA THR A 41 5.786 1.604 -5.422 1.00 0.00 C ATOM 524 C THR A 41 4.317 1.264 -5.231 1.00 0.00 C ATOM 525 O THR A 41 3.864 0.176 -5.583 1.00 0.00 O ATOM 526 CB THR A 41 5.935 2.720 -6.459 1.00 0.00 C ATOM 527 OG1 THR A 41 5.705 2.231 -7.767 1.00 0.00 O ATOM 528 CG2 THR A 41 7.295 3.377 -6.440 1.00 0.00 C ATOM 0 H THR A 41 6.013 -0.322 -6.229 1.00 0.00 H new ATOM 0 HA THR A 41 6.181 1.953 -4.468 1.00 0.00 H new ATOM 0 HB THR A 41 5.188 3.466 -6.186 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.804 2.962 -8.412 1.00 0.00 H new ATOM 0 HG21 THR A 41 7.332 4.158 -7.199 1.00 0.00 H new ATOM 0 HG22 THR A 41 7.473 3.816 -5.458 1.00 0.00 H new ATOM 0 HG23 THR A 41 8.062 2.631 -6.649 1.00 0.00 H new ATOM 536 N LEU A 42 3.579 2.213 -4.670 1.00 0.00 N ATOM 537 CA LEU A 42 2.154 2.030 -4.427 1.00 0.00 C ATOM 538 C LEU A 42 1.385 3.290 -4.763 1.00 0.00 C ATOM 539 O LEU A 42 1.782 4.393 -4.382 1.00 0.00 O ATOM 540 CB LEU A 42 1.892 1.667 -2.968 1.00 0.00 C ATOM 541 CG LEU A 42 2.487 0.339 -2.511 1.00 0.00 C ATOM 542 CD1 LEU A 42 2.186 0.101 -1.041 1.00 0.00 C ATOM 543 CD2 LEU A 42 1.951 -0.807 -3.359 1.00 0.00 C ATOM 0 H LEU A 42 3.944 3.118 -4.374 1.00 0.00 H new ATOM 0 HA LEU A 42 1.817 1.216 -5.068 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.289 2.461 -2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.815 1.639 -2.805 1.00 0.00 H new ATOM 0 HG LEU A 42 3.569 0.383 -2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.617 -0.851 -0.731 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.617 0.906 -0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.107 0.077 -0.890 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.387 -1.746 -3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.866 -0.854 -3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.216 -0.642 -4.403 1.00 0.00 H new ATOM 555 N ARG A 43 0.268 3.126 -5.451 1.00 0.00 N ATOM 556 CA ARG A 43 -0.564 4.258 -5.803 1.00 0.00 C ATOM 557 C ARG A 43 -1.893 4.155 -5.059 1.00 0.00 C ATOM 558 O ARG A 43 -2.576 3.127 -5.099 1.00 0.00 O ATOM 559 CB ARG A 43 -0.758 4.334 -7.315 1.00 0.00 C ATOM 560 CG ARG A 43 -1.396 5.632 -7.784 1.00 0.00 C ATOM 561 CD ARG A 43 -1.536 5.666 -9.300 1.00 0.00 C ATOM 562 NE ARG A 43 -0.242 5.560 -9.970 1.00 0.00 N ATOM 563 CZ ARG A 43 -0.091 5.540 -11.292 1.00 0.00 C ATOM 564 NH1 ARG A 43 -1.149 5.620 -12.091 1.00 0.00 N ATOM 565 NH2 ARG A 43 1.121 5.439 -11.819 1.00 0.00 N ATOM 0 H ARG A 43 -0.080 2.224 -5.774 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.074 5.184 -5.502 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.210 4.218 -7.803 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.379 3.497 -7.635 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.378 5.744 -7.324 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.791 6.477 -7.454 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.180 4.848 -9.623 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.024 6.594 -9.599 1.00 0.00 H new ATOM 0 HE ARG A 43 0.595 5.498 -9.390 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.085 5.697 -11.692 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.026 5.604 -13.103 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.938 5.377 -11.211 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.237 5.424 -12.832 1.00 0.00 H new ATOM 579 N ILE A 44 -2.204 5.213 -4.330 1.00 0.00 N ATOM 580 CA ILE A 44 -3.399 5.286 -3.496 1.00 0.00 C ATOM 581 C ILE A 44 -4.569 5.990 -4.178 1.00 0.00 C ATOM 582 O ILE A 44 -4.464 7.149 -4.557 1.00 0.00 O ATOM 583 CB ILE A 44 -3.036 6.046 -2.186 1.00 0.00 C ATOM 584 CG1 ILE A 44 -2.216 5.141 -1.265 1.00 0.00 C ATOM 585 CG2 ILE A 44 -4.255 6.609 -1.450 1.00 0.00 C ATOM 586 CD1 ILE A 44 -1.810 5.803 0.035 1.00 0.00 C ATOM 0 H ILE A 44 -1.630 6.056 -4.298 1.00 0.00 H new ATOM 0 HA ILE A 44 -3.723 4.265 -3.295 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.438 6.909 -2.479 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.795 4.245 -1.041 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.319 4.817 -1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.929 7.125 -0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.780 7.310 -2.099 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.925 5.793 -1.179 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.232 5.101 0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.203 6.683 -0.179 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.702 6.102 0.585 1.00 0.00 H new ATOM 598 N GLU A 45 -5.709 5.304 -4.281 1.00 0.00 N ATOM 599 CA GLU A 45 -6.889 5.919 -4.851 1.00 0.00 C ATOM 600 C GLU A 45 -8.088 5.686 -3.949 1.00 0.00 C ATOM 601 O GLU A 45 -8.258 4.583 -3.377 1.00 0.00 O ATOM 602 CB GLU A 45 -7.200 5.404 -6.255 1.00 0.00 C ATOM 603 CG GLU A 45 -8.529 5.906 -6.805 1.00 0.00 C ATOM 604 CD GLU A 45 -8.857 5.342 -8.174 1.00 0.00 C ATOM 605 OE1 GLU A 45 -8.084 5.593 -9.121 1.00 0.00 O ATOM 606 OE2 GLU A 45 -9.888 4.649 -8.299 1.00 0.00 O ATOM 0 H GLU A 45 -5.831 4.337 -3.980 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.681 6.986 -4.931 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.399 5.706 -6.930 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.210 4.314 -6.240 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.326 5.643 -6.110 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.504 6.994 -6.863 1.00 0.00 H new ATOM 613 N MET A 46 -8.903 6.741 -3.847 1.00 0.00 N ATOM 614 CA MET A 46 -10.121 6.736 -3.046 1.00 0.00 C ATOM 615 C MET A 46 -11.340 6.975 -3.930 1.00 0.00 C ATOM 616 O MET A 46 -11.349 7.890 -4.769 1.00 0.00 O ATOM 617 CB MET A 46 -10.047 7.800 -1.946 1.00 0.00 C ATOM 618 CG MET A 46 -9.730 9.194 -2.454 1.00 0.00 C ATOM 619 SD MET A 46 -8.770 10.153 -1.265 1.00 0.00 S ATOM 620 CE MET A 46 -7.189 9.315 -1.362 1.00 0.00 C ATOM 0 H MET A 46 -8.730 7.626 -4.323 1.00 0.00 H new ATOM 0 HA MET A 46 -10.217 5.758 -2.575 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.999 7.826 -1.416 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.287 7.507 -1.222 1.00 0.00 H new ATOM 0 HG2 MET A 46 -9.176 9.120 -3.390 1.00 0.00 H new ATOM 0 HG3 MET A 46 -10.660 9.718 -2.674 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.912 8.946 -0.375 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.263 8.477 -2.055 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.429 10.012 -1.716 1.00 0.00 H new ATOM 630 N ASP A 47 -12.362 6.135 -3.737 1.00 0.00 N ATOM 631 CA ASP A 47 -13.607 6.201 -4.506 1.00 0.00 C ATOM 632 C ASP A 47 -14.093 7.632 -4.702 1.00 0.00 C ATOM 633 O ASP A 47 -14.790 7.928 -5.673 1.00 0.00 O ATOM 634 CB ASP A 47 -14.694 5.371 -3.819 1.00 0.00 C ATOM 635 CG ASP A 47 -15.998 5.362 -4.596 1.00 0.00 C ATOM 636 OD1 ASP A 47 -15.992 4.902 -5.759 1.00 0.00 O ATOM 637 OD2 ASP A 47 -17.022 5.813 -4.043 1.00 0.00 O ATOM 0 H ASP A 47 -12.348 5.389 -3.042 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.398 5.790 -5.494 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.341 4.347 -3.696 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.873 5.769 -2.820 1.00 0.00 H new ATOM 642 N ASP A 48 -13.720 8.518 -3.792 1.00 0.00 N ATOM 643 CA ASP A 48 -14.121 9.916 -3.895 1.00 0.00 C ATOM 644 C ASP A 48 -13.624 10.519 -5.210 1.00 0.00 C ATOM 645 O ASP A 48 -14.073 11.587 -5.622 1.00 0.00 O ATOM 646 CB ASP A 48 -13.579 10.718 -2.710 1.00 0.00 C ATOM 647 CG ASP A 48 -14.065 12.154 -2.712 1.00 0.00 C ATOM 648 OD1 ASP A 48 -15.297 12.362 -2.682 1.00 0.00 O ATOM 649 OD2 ASP A 48 -13.219 13.069 -2.740 1.00 0.00 O ATOM 0 H ASP A 48 -13.145 8.298 -2.979 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.210 9.962 -3.878 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -13.882 10.236 -1.780 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -12.489 10.706 -2.735 1.00 0.00 H new ATOM 654 N GLY A 49 -12.693 9.821 -5.864 1.00 0.00 N ATOM 655 CA GLY A 49 -12.149 10.291 -7.122 1.00 0.00 C ATOM 656 C GLY A 49 -10.791 10.933 -6.956 1.00 0.00 C ATOM 657 O GLY A 49 -10.316 11.639 -7.846 1.00 0.00 O ATOM 0 H GLY A 49 -12.307 8.934 -5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.070 9.454 -7.816 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -12.837 11.011 -7.566 1.00 0.00 H new ATOM 661 N ARG A 50 -10.160 10.682 -5.816 1.00 0.00 N ATOM 662 CA ARG A 50 -8.837 11.241 -5.541 1.00 0.00 C ATOM 663 C ARG A 50 -7.755 10.177 -5.667 1.00 0.00 C ATOM 664 O ARG A 50 -8.035 8.982 -5.577 1.00 0.00 O ATOM 665 CB ARG A 50 -8.795 11.890 -4.157 1.00 0.00 C ATOM 666 CG ARG A 50 -9.472 13.251 -4.094 1.00 0.00 C ATOM 667 CD ARG A 50 -10.943 13.164 -4.469 1.00 0.00 C ATOM 668 NE ARG A 50 -11.624 14.449 -4.323 1.00 0.00 N ATOM 669 CZ ARG A 50 -11.364 15.519 -5.074 1.00 0.00 C ATOM 670 NH1 ARG A 50 -10.478 15.449 -6.058 1.00 0.00 N ATOM 671 NH2 ARG A 50 -12.006 16.657 -4.849 1.00 0.00 N ATOM 0 H ARG A 50 -10.538 10.099 -5.069 1.00 0.00 H new ATOM 0 HA ARG A 50 -8.641 12.012 -6.286 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.273 11.224 -3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.755 11.998 -3.848 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.376 13.659 -3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.965 13.942 -4.768 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -11.034 12.821 -5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -11.434 12.421 -3.841 1.00 0.00 H new ATOM 0 HE ARG A 50 -12.342 14.532 -3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.991 14.572 -6.244 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -10.284 16.272 -6.629 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -12.698 16.713 -4.102 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.808 17.476 -5.423 1.00 0.00 H new ATOM 685 N GLU A 51 -6.519 10.615 -5.886 1.00 0.00 N ATOM 686 CA GLU A 51 -5.408 9.687 -6.032 1.00 0.00 C ATOM 687 C GLU A 51 -4.085 10.310 -5.578 1.00 0.00 C ATOM 688 O GLU A 51 -3.760 11.441 -5.941 1.00 0.00 O ATOM 689 CB GLU A 51 -5.285 9.250 -7.491 1.00 0.00 C ATOM 690 CG GLU A 51 -6.542 8.606 -8.051 1.00 0.00 C ATOM 691 CD GLU A 51 -6.398 8.221 -9.511 1.00 0.00 C ATOM 692 OE1 GLU A 51 -5.300 8.415 -10.072 1.00 0.00 O ATOM 693 OE2 GLU A 51 -7.386 7.727 -10.095 1.00 0.00 O ATOM 0 H GLU A 51 -6.265 11.600 -5.965 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.614 8.825 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -5.032 10.118 -8.100 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.458 8.546 -7.580 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -6.782 7.718 -7.467 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.379 9.296 -7.942 1.00 0.00 H new ATOM 700 N ILE A 52 -3.320 9.548 -4.803 1.00 0.00 N ATOM 701 CA ILE A 52 -2.013 9.994 -4.311 1.00 0.00 C ATOM 702 C ILE A 52 -1.027 8.824 -4.315 1.00 0.00 C ATOM 703 O ILE A 52 -1.438 7.673 -4.255 1.00 0.00 O ATOM 704 CB ILE A 52 -2.110 10.589 -2.890 1.00 0.00 C ATOM 705 CG1 ILE A 52 -0.741 11.089 -2.419 1.00 0.00 C ATOM 706 CG2 ILE A 52 -2.668 9.561 -1.921 1.00 0.00 C ATOM 707 CD1 ILE A 52 -0.172 12.201 -3.285 1.00 0.00 C ATOM 0 H ILE A 52 -3.582 8.611 -4.498 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.657 10.778 -4.979 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.791 11.440 -2.919 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -0.827 11.446 -1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.041 10.253 -2.408 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.730 9.997 -0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -3.663 9.257 -2.246 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.012 8.691 -1.897 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.798 12.507 -2.894 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.054 11.842 -4.307 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.852 13.053 -3.276 1.00 0.00 H new ATOM 719 N THR A 53 0.270 9.115 -4.415 1.00 0.00 N ATOM 720 CA THR A 53 1.290 8.059 -4.459 1.00 0.00 C ATOM 721 C THR A 53 1.975 7.848 -3.105 1.00 0.00 C ATOM 722 O THR A 53 2.043 8.761 -2.280 1.00 0.00 O ATOM 723 CB THR A 53 2.339 8.391 -5.523 1.00 0.00 C ATOM 724 OG1 THR A 53 1.735 8.517 -6.799 1.00 0.00 O ATOM 725 CG2 THR A 53 3.431 7.349 -5.635 1.00 0.00 C ATOM 0 H THR A 53 0.640 10.064 -4.467 1.00 0.00 H new ATOM 0 HA THR A 53 0.780 7.130 -4.713 1.00 0.00 H new ATOM 0 HB THR A 53 2.788 9.331 -5.202 1.00 0.00 H new ATOM 0 HG1 THR A 53 2.421 8.731 -7.466 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.140 7.647 -6.407 1.00 0.00 H new ATOM 0 HG22 THR A 53 3.950 7.261 -4.680 1.00 0.00 H new ATOM 0 HG23 THR A 53 2.991 6.387 -5.898 1.00 0.00 H new ATOM 733 N VAL A 54 2.490 6.632 -2.896 1.00 0.00 N ATOM 734 CA VAL A 54 3.185 6.280 -1.655 1.00 0.00 C ATOM 735 C VAL A 54 4.264 5.218 -1.913 1.00 0.00 C ATOM 736 O VAL A 54 3.992 4.198 -2.545 1.00 0.00 O ATOM 737 CB VAL A 54 2.206 5.739 -0.593 1.00 0.00 C ATOM 738 CG1 VAL A 54 2.926 5.505 0.733 1.00 0.00 C ATOM 739 CG2 VAL A 54 1.035 6.694 -0.410 1.00 0.00 C ATOM 0 H VAL A 54 2.438 5.872 -3.574 1.00 0.00 H new ATOM 0 HA VAL A 54 3.648 7.194 -1.283 1.00 0.00 H new ATOM 0 HB VAL A 54 1.815 4.783 -0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.218 5.123 1.469 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.727 4.779 0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.348 6.445 1.089 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.355 6.296 0.343 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.406 7.666 -0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.505 6.805 -1.356 1.00 0.00 H new ATOM 749 N PRO A 55 5.506 5.441 -1.431 1.00 0.00 N ATOM 750 CA PRO A 55 6.617 4.496 -1.621 1.00 0.00 C ATOM 751 C PRO A 55 6.502 3.262 -0.722 1.00 0.00 C ATOM 752 O PRO A 55 6.321 3.382 0.491 1.00 0.00 O ATOM 753 CB PRO A 55 7.865 5.313 -1.240 1.00 0.00 C ATOM 754 CG PRO A 55 7.391 6.715 -1.025 1.00 0.00 C ATOM 755 CD PRO A 55 5.936 6.621 -0.676 1.00 0.00 C ATOM 0 HA PRO A 55 6.638 4.108 -2.639 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.331 4.916 -0.338 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.615 5.272 -2.030 1.00 0.00 H new ATOM 0 HG2 PRO A 55 7.952 7.196 -0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.537 7.316 -1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.783 6.495 0.396 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.388 7.515 -0.974 1.00 0.00 H new ATOM 763 N LYS A 56 6.603 2.078 -1.326 1.00 0.00 N ATOM 764 CA LYS A 56 6.504 0.822 -0.583 1.00 0.00 C ATOM 765 C LYS A 56 7.867 0.192 -0.305 1.00 0.00 C ATOM 766 O LYS A 56 7.943 -0.854 0.335 1.00 0.00 O ATOM 767 CB LYS A 56 5.643 -0.182 -1.341 1.00 0.00 C ATOM 768 CG LYS A 56 6.198 -0.544 -2.708 1.00 0.00 C ATOM 769 CD LYS A 56 5.347 -1.595 -3.401 1.00 0.00 C ATOM 770 CE LYS A 56 5.257 -2.874 -2.584 1.00 0.00 C ATOM 771 NZ LYS A 56 6.599 -3.465 -2.327 1.00 0.00 N ATOM 0 H LYS A 56 6.753 1.962 -2.328 1.00 0.00 H new ATOM 0 HA LYS A 56 6.044 1.069 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.546 -1.089 -0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.640 0.229 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 56 6.248 0.351 -3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 56 7.217 -0.915 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.345 -1.199 -3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 56 5.770 -1.818 -4.380 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.765 -2.664 -1.634 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.636 -3.598 -3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.488 -4.422 -1.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.132 -3.517 -3.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.116 -2.870 -1.648 1.00 0.00 H new ATOM 785 N GLY A 57 8.941 0.805 -0.797 1.00 0.00 N ATOM 786 CA GLY A 57 10.267 0.242 -0.583 1.00 0.00 C ATOM 787 C GLY A 57 10.513 -0.119 0.869 1.00 0.00 C ATOM 788 O GLY A 57 11.205 -1.092 1.169 1.00 0.00 O ATOM 0 H GLY A 57 8.920 1.672 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.385 -0.648 -1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.020 0.959 -0.909 1.00 0.00 H new ATOM 792 N ILE A 58 9.924 0.660 1.765 1.00 0.00 N ATOM 793 CA ILE A 58 10.042 0.437 3.196 1.00 0.00 C ATOM 794 C ILE A 58 8.852 1.079 3.894 1.00 0.00 C ATOM 795 O ILE A 58 9.009 2.034 4.655 1.00 0.00 O ATOM 796 CB ILE A 58 11.345 1.031 3.791 1.00 0.00 C ATOM 797 CG1 ILE A 58 12.589 0.502 3.062 1.00 0.00 C ATOM 798 CG2 ILE A 58 11.434 0.731 5.284 1.00 0.00 C ATOM 799 CD1 ILE A 58 12.854 1.181 1.735 1.00 0.00 C ATOM 0 H ILE A 58 9.350 1.466 1.518 1.00 0.00 H new ATOM 0 HA ILE A 58 10.068 -0.641 3.356 1.00 0.00 H new ATOM 0 HB ILE A 58 11.312 2.111 3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 58 13.459 0.632 3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.473 -0.569 2.895 1.00 0.00 H new ATOM 0 HG21 ILE A 58 12.354 1.155 5.686 1.00 0.00 H new ATOM 0 HG22 ILE A 58 10.578 1.171 5.795 1.00 0.00 H new ATOM 0 HG23 ILE A 58 11.433 -0.348 5.439 1.00 0.00 H new ATOM 0 HD11 ILE A 58 13.748 0.754 1.280 1.00 0.00 H new ATOM 0 HD12 ILE A 58 12.002 1.030 1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 58 13.003 2.249 1.896 1.00 0.00 H new ATOM 811 N ALA A 59 7.652 0.578 3.607 1.00 0.00 N ATOM 812 CA ALA A 59 6.453 1.160 4.201 1.00 0.00 C ATOM 813 C ALA A 59 5.439 0.129 4.696 1.00 0.00 C ATOM 814 O ALA A 59 4.758 -0.521 3.905 1.00 0.00 O ATOM 815 CB ALA A 59 5.786 2.092 3.196 1.00 0.00 C ATOM 0 H ALA A 59 7.486 -0.211 2.982 1.00 0.00 H new ATOM 0 HA ALA A 59 6.785 1.709 5.083 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.891 2.526 3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.478 2.889 2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.511 1.529 2.304 1.00 0.00 H new ATOM 821 N VAL A 60 5.297 0.032 6.015 1.00 0.00 N ATOM 822 CA VAL A 60 4.322 -0.877 6.611 1.00 0.00 C ATOM 823 C VAL A 60 2.954 -0.211 6.628 1.00 0.00 C ATOM 824 O VAL A 60 2.834 0.959 6.991 1.00 0.00 O ATOM 825 CB VAL A 60 4.710 -1.285 8.048 1.00 0.00 C ATOM 826 CG1 VAL A 60 4.787 -0.066 8.951 1.00 0.00 C ATOM 827 CG2 VAL A 60 3.719 -2.302 8.598 1.00 0.00 C ATOM 0 H VAL A 60 5.842 0.569 6.689 1.00 0.00 H new ATOM 0 HA VAL A 60 4.299 -1.782 6.004 1.00 0.00 H new ATOM 0 HB VAL A 60 5.697 -1.747 8.020 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.062 -0.377 9.959 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.538 0.625 8.567 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.817 0.430 8.976 1.00 0.00 H new ATOM 0 HG21 VAL A 60 4.007 -2.579 9.612 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.720 -1.866 8.611 1.00 0.00 H new ATOM 0 HG23 VAL A 60 3.720 -3.190 7.965 1.00 0.00 H new ATOM 837 N PHE A 61 1.924 -0.942 6.221 1.00 0.00 N ATOM 838 CA PHE A 61 0.583 -0.378 6.185 1.00 0.00 C ATOM 839 C PHE A 61 -0.486 -1.457 6.267 1.00 0.00 C ATOM 840 O PHE A 61 -0.277 -2.596 5.848 1.00 0.00 O ATOM 841 CB PHE A 61 0.406 0.455 4.915 1.00 0.00 C ATOM 842 CG PHE A 61 0.859 -0.247 3.667 1.00 0.00 C ATOM 843 CD1 PHE A 61 0.141 -1.314 3.151 1.00 0.00 C ATOM 844 CD2 PHE A 61 2.004 0.166 3.008 1.00 0.00 C ATOM 845 CE1 PHE A 61 0.561 -1.956 2.000 1.00 0.00 C ATOM 846 CE2 PHE A 61 2.430 -0.472 1.859 1.00 0.00 C ATOM 847 CZ PHE A 61 1.706 -1.535 1.356 1.00 0.00 C ATOM 0 H PHE A 61 1.990 -1.913 5.915 1.00 0.00 H new ATOM 0 HA PHE A 61 0.463 0.263 7.058 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -0.645 0.723 4.810 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.963 1.386 5.021 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.755 -1.648 3.653 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.572 0.998 3.397 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -0.007 -2.786 1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.326 -0.141 1.356 1.00 0.00 H new ATOM 0 HZ PHE A 61 2.036 -2.037 0.458 1.00 0.00 H new ATOM 857 N HIS A 62 -1.635 -1.082 6.815 1.00 0.00 N ATOM 858 CA HIS A 62 -2.751 -2.003 6.964 1.00 0.00 C ATOM 859 C HIS A 62 -3.964 -1.491 6.194 1.00 0.00 C ATOM 860 O HIS A 62 -4.212 -0.286 6.145 1.00 0.00 O ATOM 861 CB HIS A 62 -3.104 -2.159 8.446 1.00 0.00 C ATOM 862 CG HIS A 62 -1.915 -2.394 9.327 1.00 0.00 C ATOM 863 ND1 HIS A 62 -1.041 -3.446 9.152 1.00 0.00 N ATOM 864 CD2 HIS A 62 -1.458 -1.702 10.397 1.00 0.00 C ATOM 865 CE1 HIS A 62 -0.100 -3.392 10.077 1.00 0.00 C ATOM 866 NE2 HIS A 62 -0.329 -2.343 10.844 1.00 0.00 N ATOM 0 H HIS A 62 -1.817 -0.141 7.165 1.00 0.00 H new ATOM 0 HA HIS A 62 -2.462 -2.973 6.561 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -3.623 -1.262 8.783 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -3.799 -2.991 8.559 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.899 -0.812 10.820 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.718 -4.088 10.187 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.240 -2.055 11.640 1.00 0.00 H new ATOM 875 N PHE A 63 -4.720 -2.405 5.597 1.00 0.00 N ATOM 876 CA PHE A 63 -5.905 -2.021 4.838 1.00 0.00 C ATOM 877 C PHE A 63 -7.166 -2.312 5.638 1.00 0.00 C ATOM 878 O PHE A 63 -7.189 -3.216 6.476 1.00 0.00 O ATOM 879 CB PHE A 63 -5.969 -2.759 3.496 1.00 0.00 C ATOM 880 CG PHE A 63 -4.733 -2.615 2.655 1.00 0.00 C ATOM 881 CD1 PHE A 63 -3.509 -3.080 3.110 1.00 0.00 C ATOM 882 CD2 PHE A 63 -4.798 -2.024 1.404 1.00 0.00 C ATOM 883 CE1 PHE A 63 -2.375 -2.954 2.335 1.00 0.00 C ATOM 884 CE2 PHE A 63 -3.665 -1.895 0.623 1.00 0.00 C ATOM 885 CZ PHE A 63 -2.450 -2.361 1.089 1.00 0.00 C ATOM 0 H PHE A 63 -4.537 -3.408 5.623 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.838 -0.951 4.643 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.145 -3.818 3.684 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.825 -2.389 2.931 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -3.443 -3.546 4.082 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.745 -1.660 1.034 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -1.427 -3.319 2.702 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.729 -1.431 -0.350 1.00 0.00 H new ATOM 0 HZ PHE A 63 -1.563 -2.262 0.482 1.00 0.00 H new ATOM 895 N ARG A 64 -8.216 -1.547 5.375 1.00 0.00 N ATOM 896 CA ARG A 64 -9.481 -1.728 6.071 1.00 0.00 C ATOM 897 C ARG A 64 -10.622 -1.931 5.076 1.00 0.00 C ATOM 898 O ARG A 64 -10.685 -1.257 4.045 1.00 0.00 O ATOM 899 CB ARG A 64 -9.778 -0.515 6.957 1.00 0.00 C ATOM 900 CG ARG A 64 -8.753 -0.294 8.059 1.00 0.00 C ATOM 901 CD ARG A 64 -8.827 -1.383 9.117 1.00 0.00 C ATOM 902 NE ARG A 64 -10.140 -1.427 9.761 1.00 0.00 N ATOM 903 CZ ARG A 64 -10.442 -2.237 10.773 1.00 0.00 C ATOM 904 NH1 ARG A 64 -9.529 -3.060 11.270 1.00 0.00 N ATOM 905 NH2 ARG A 64 -11.664 -2.219 11.292 1.00 0.00 N ATOM 0 H ARG A 64 -8.217 -0.796 4.685 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.400 -2.617 6.696 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -9.824 0.377 6.332 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.762 -0.639 7.409 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.752 -0.272 7.627 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -8.921 0.678 8.524 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.614 -2.349 8.660 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.058 -1.211 9.870 1.00 0.00 H new ATOM 0 HE ARG A 64 -10.866 -0.800 9.414 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.588 -3.075 10.877 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -9.768 -3.678 12.046 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -12.369 -1.585 10.915 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -11.898 -2.839 12.068 1.00 0.00 H new ATOM 919 N THR A 65 -11.520 -2.859 5.396 1.00 0.00 N ATOM 920 CA THR A 65 -12.661 -3.147 4.536 1.00 0.00 C ATOM 921 C THR A 65 -13.970 -2.836 5.260 1.00 0.00 C ATOM 922 O THR A 65 -14.154 -3.230 6.415 1.00 0.00 O ATOM 923 CB THR A 65 -12.643 -4.613 4.101 1.00 0.00 C ATOM 924 OG1 THR A 65 -11.428 -4.927 3.444 1.00 0.00 O ATOM 925 CG2 THR A 65 -13.776 -4.971 3.165 1.00 0.00 C ATOM 0 H THR A 65 -11.478 -3.423 6.245 1.00 0.00 H new ATOM 0 HA THR A 65 -12.590 -2.514 3.651 1.00 0.00 H new ATOM 0 HB THR A 65 -12.755 -5.189 5.020 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.436 -5.869 3.175 1.00 0.00 H new ATOM 0 HG21 THR A 65 -13.705 -6.025 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.729 -4.787 3.660 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.711 -4.360 2.265 1.00 0.00 H new ATOM 933 N PRO A 66 -14.897 -2.119 4.591 1.00 0.00 N ATOM 934 CA PRO A 66 -16.191 -1.744 5.171 1.00 0.00 C ATOM 935 C PRO A 66 -16.872 -2.892 5.911 1.00 0.00 C ATOM 936 O PRO A 66 -17.514 -2.682 6.938 1.00 0.00 O ATOM 937 CB PRO A 66 -17.011 -1.337 3.949 1.00 0.00 C ATOM 938 CG PRO A 66 -16.005 -0.809 2.987 1.00 0.00 C ATOM 939 CD PRO A 66 -14.749 -1.611 3.210 1.00 0.00 C ATOM 0 HA PRO A 66 -16.084 -0.961 5.922 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -17.551 -2.187 3.532 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -17.753 -0.580 4.203 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -16.356 -0.913 1.960 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -15.824 0.253 3.156 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -14.661 -2.426 2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -13.856 -0.995 3.104 1.00 0.00 H new ATOM 947 N GLN A 67 -16.729 -4.104 5.385 1.00 0.00 N ATOM 948 CA GLN A 67 -17.336 -5.277 6.008 1.00 0.00 C ATOM 949 C GLN A 67 -16.799 -5.486 7.421 1.00 0.00 C ATOM 950 O GLN A 67 -17.390 -6.216 8.217 1.00 0.00 O ATOM 951 CB GLN A 67 -17.082 -6.525 5.162 1.00 0.00 C ATOM 952 CG GLN A 67 -17.684 -6.452 3.769 1.00 0.00 C ATOM 953 CD GLN A 67 -17.473 -7.726 2.975 1.00 0.00 C ATOM 954 OE1 GLN A 67 -16.339 -8.149 2.748 1.00 0.00 O ATOM 955 NE2 GLN A 67 -18.566 -8.345 2.547 1.00 0.00 N ATOM 0 H GLN A 67 -16.202 -4.300 4.534 1.00 0.00 H new ATOM 0 HA GLN A 67 -18.410 -5.104 6.070 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -16.007 -6.682 5.076 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -17.490 -7.393 5.679 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -18.752 -6.251 3.849 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -17.242 -5.615 3.229 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -19.486 -7.959 2.758 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -18.486 -9.207 2.007 1.00 0.00 H new ATOM 964 N GLY A 68 -15.674 -4.844 7.728 1.00 0.00 N ATOM 965 CA GLY A 68 -15.082 -4.977 9.043 1.00 0.00 C ATOM 966 C GLY A 68 -13.882 -5.901 9.040 1.00 0.00 C ATOM 967 O GLY A 68 -13.736 -6.740 9.927 1.00 0.00 O ATOM 0 H GLY A 68 -15.164 -4.235 7.088 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -14.780 -3.994 9.405 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -15.829 -5.357 9.739 1.00 0.00 H new ATOM 971 N GLU A 69 -13.021 -5.748 8.038 1.00 0.00 N ATOM 972 CA GLU A 69 -11.828 -6.584 7.931 1.00 0.00 C ATOM 973 C GLU A 69 -10.561 -5.755 8.107 1.00 0.00 C ATOM 974 O GLU A 69 -10.542 -4.559 7.816 1.00 0.00 O ATOM 975 CB GLU A 69 -11.796 -7.304 6.581 1.00 0.00 C ATOM 976 CG GLU A 69 -13.026 -8.158 6.318 1.00 0.00 C ATOM 977 CD GLU A 69 -13.215 -9.242 7.359 1.00 0.00 C ATOM 978 OE1 GLU A 69 -12.311 -10.093 7.503 1.00 0.00 O ATOM 979 OE2 GLU A 69 -14.267 -9.242 8.031 1.00 0.00 O ATOM 0 H GLU A 69 -13.125 -5.059 7.293 1.00 0.00 H new ATOM 0 HA GLU A 69 -11.869 -7.326 8.728 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -11.701 -6.564 5.786 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.909 -7.936 6.536 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -13.910 -7.520 6.298 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -12.942 -8.616 5.333 1.00 0.00 H new ATOM 986 N LEU A 70 -9.503 -6.401 8.588 1.00 0.00 N ATOM 987 CA LEU A 70 -8.229 -5.726 8.807 1.00 0.00 C ATOM 988 C LEU A 70 -7.098 -6.478 8.114 1.00 0.00 C ATOM 989 O LEU A 70 -6.699 -7.557 8.551 1.00 0.00 O ATOM 990 CB LEU A 70 -7.946 -5.612 10.308 1.00 0.00 C ATOM 991 CG LEU A 70 -6.742 -4.744 10.692 1.00 0.00 C ATOM 992 CD1 LEU A 70 -6.674 -4.570 12.202 1.00 0.00 C ATOM 993 CD2 LEU A 70 -5.447 -5.356 10.174 1.00 0.00 C ATOM 0 H LEU A 70 -9.503 -7.391 8.833 1.00 0.00 H new ATOM 0 HA LEU A 70 -8.289 -4.725 8.381 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -8.833 -5.208 10.797 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -7.790 -6.614 10.707 1.00 0.00 H new ATOM 0 HG LEU A 70 -6.868 -3.764 10.231 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -5.814 -3.951 12.459 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -7.586 -4.088 12.554 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -6.573 -5.546 12.677 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -4.606 -4.723 10.458 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -5.316 -6.349 10.605 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -5.491 -5.435 9.088 1.00 0.00 H new ATOM 1005 N VAL A 71 -6.581 -5.901 7.035 1.00 0.00 N ATOM 1006 CA VAL A 71 -5.486 -6.523 6.292 1.00 0.00 C ATOM 1007 C VAL A 71 -4.141 -5.947 6.726 1.00 0.00 C ATOM 1008 O VAL A 71 -4.074 -4.837 7.254 1.00 0.00 O ATOM 1009 CB VAL A 71 -5.651 -6.333 4.773 1.00 0.00 C ATOM 1010 CG1 VAL A 71 -4.563 -7.079 4.015 1.00 0.00 C ATOM 1011 CG2 VAL A 71 -7.032 -6.787 4.324 1.00 0.00 C ATOM 0 H VAL A 71 -6.898 -5.009 6.655 1.00 0.00 H new ATOM 0 HA VAL A 71 -5.515 -7.589 6.515 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.552 -5.271 4.548 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -4.699 -6.931 2.944 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -3.586 -6.699 4.313 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.624 -8.143 4.245 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -7.130 -6.645 3.248 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -7.164 -7.842 4.564 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -7.793 -6.200 4.838 1.00 0.00 H new ATOM 1021 N GLU A 72 -3.074 -6.709 6.507 1.00 0.00 N ATOM 1022 CA GLU A 72 -1.735 -6.267 6.886 1.00 0.00 C ATOM 1023 C GLU A 72 -0.737 -6.463 5.749 1.00 0.00 C ATOM 1024 O GLU A 72 -0.773 -7.470 5.041 1.00 0.00 O ATOM 1025 CB GLU A 72 -1.263 -7.027 8.129 1.00 0.00 C ATOM 1026 CG GLU A 72 0.135 -6.640 8.590 1.00 0.00 C ATOM 1027 CD GLU A 72 0.578 -7.411 9.821 1.00 0.00 C ATOM 1028 OE1 GLU A 72 -0.209 -8.244 10.318 1.00 0.00 O ATOM 1029 OE2 GLU A 72 1.714 -7.182 10.286 1.00 0.00 O ATOM 0 H GLU A 72 -3.109 -7.631 6.072 1.00 0.00 H new ATOM 0 HA GLU A 72 -1.787 -5.201 7.108 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -1.966 -6.848 8.942 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -1.284 -8.096 7.919 1.00 0.00 H new ATOM 0 HG2 GLU A 72 0.843 -6.818 7.780 1.00 0.00 H new ATOM 0 HG3 GLU A 72 0.160 -5.572 8.806 1.00 0.00 H new ATOM 1036 N ILE A 73 0.160 -5.492 5.585 1.00 0.00 N ATOM 1037 CA ILE A 73 1.178 -5.549 4.544 1.00 0.00 C ATOM 1038 C ILE A 73 2.446 -4.838 5.006 1.00 0.00 C ATOM 1039 O ILE A 73 2.401 -3.681 5.424 1.00 0.00 O ATOM 1040 CB ILE A 73 0.677 -4.907 3.232 1.00 0.00 C ATOM 1041 CG1 ILE A 73 -0.556 -5.647 2.710 1.00 0.00 C ATOM 1042 CG2 ILE A 73 1.777 -4.904 2.179 1.00 0.00 C ATOM 1043 CD1 ILE A 73 -0.283 -7.087 2.319 1.00 0.00 C ATOM 0 H ILE A 73 0.200 -4.653 6.164 1.00 0.00 H new ATOM 0 HA ILE A 73 1.397 -6.600 4.353 1.00 0.00 H new ATOM 0 HB ILE A 73 0.400 -3.874 3.443 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -1.331 -5.629 3.476 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -0.950 -5.113 1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 73 1.402 -4.447 1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.630 -4.334 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 73 2.087 -5.929 1.973 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -1.203 -7.547 1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 73 0.469 -7.114 1.530 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.082 -7.637 3.187 1.00 0.00 H new ATOM 1055 N ASP A 74 3.572 -5.540 4.945 1.00 0.00 N ATOM 1056 CA ASP A 74 4.844 -4.972 5.378 1.00 0.00 C ATOM 1057 C ASP A 74 5.658 -4.439 4.200 1.00 0.00 C ATOM 1058 O ASP A 74 6.331 -5.191 3.496 1.00 0.00 O ATOM 1059 CB ASP A 74 5.650 -6.014 6.151 1.00 0.00 C ATOM 1060 CG ASP A 74 5.782 -7.322 5.395 1.00 0.00 C ATOM 1061 OD1 ASP A 74 4.740 -7.941 5.095 1.00 0.00 O ATOM 1062 OD2 ASP A 74 6.925 -7.726 5.101 1.00 0.00 O ATOM 0 H ASP A 74 3.631 -6.499 4.602 1.00 0.00 H new ATOM 0 HA ASP A 74 4.624 -4.129 6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 74 6.643 -5.618 6.362 1.00 0.00 H new ATOM 0 HB3 ASP A 74 5.171 -6.200 7.112 1.00 0.00 H new ATOM 1067 N GLY A 75 5.598 -3.127 4.011 1.00 0.00 N ATOM 1068 CA GLY A 75 6.332 -2.474 2.941 1.00 0.00 C ATOM 1069 C GLY A 75 7.833 -2.533 3.135 1.00 0.00 C ATOM 1070 O GLY A 75 8.583 -2.183 2.232 1.00 0.00 O ATOM 0 H GLY A 75 5.045 -2.494 4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.075 -2.943 1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.020 -1.432 2.876 1.00 0.00 H new ATOM 1074 N ARG A 76 8.271 -2.924 4.328 1.00 0.00 N ATOM 1075 CA ARG A 76 9.690 -2.992 4.630 1.00 0.00 C ATOM 1076 C ARG A 76 10.226 -4.412 4.479 1.00 0.00 C ATOM 1077 O ARG A 76 11.353 -4.618 4.029 1.00 0.00 O ATOM 1078 CB ARG A 76 9.959 -2.476 6.047 1.00 0.00 C ATOM 1079 CG ARG A 76 11.416 -2.582 6.470 1.00 0.00 C ATOM 1080 CD ARG A 76 11.631 -2.029 7.871 1.00 0.00 C ATOM 1081 NE ARG A 76 10.848 -2.750 8.871 1.00 0.00 N ATOM 1082 CZ ARG A 76 10.863 -2.467 10.172 1.00 0.00 C ATOM 1083 NH1 ARG A 76 11.620 -1.478 10.633 1.00 0.00 N ATOM 1084 NH2 ARG A 76 10.121 -3.171 11.013 1.00 0.00 N ATOM 0 H ARG A 76 7.661 -3.198 5.098 1.00 0.00 H new ATOM 0 HA ARG A 76 10.212 -2.358 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 76 9.647 -1.434 6.110 1.00 0.00 H new ATOM 0 HB3 ARG A 76 9.344 -3.036 6.751 1.00 0.00 H new ATOM 0 HG2 ARG A 76 11.731 -3.625 6.437 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.042 -2.038 5.763 1.00 0.00 H new ATOM 0 HD2 ARG A 76 12.689 -2.090 8.126 1.00 0.00 H new ATOM 0 HD3 ARG A 76 11.359 -0.974 7.890 1.00 0.00 H new ATOM 0 HE ARG A 76 10.254 -3.516 8.554 1.00 0.00 H new ATOM 0 HH11 ARG A 76 12.193 -0.932 9.990 1.00 0.00 H new ATOM 0 HH12 ARG A 76 11.628 -1.265 11.630 1.00 0.00 H new ATOM 0 HH21 ARG A 76 9.537 -3.931 10.664 1.00 0.00 H new ATOM 0 HH22 ARG A 76 10.133 -2.953 12.009 1.00 0.00 H new