USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 7 SER OG : rot 130:sc= 0.632 USER MOD Set 1.2: A 9 ASN : amide:sc= 0.701 K(o=1.3,f=0.0018) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.359 X(o=-0.36,f=-0.36) USER MOD Single : A 11 ASN : amide:sc= -0.0233 K(o=-0.023,f=-0.55) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 160:sc= 1.17 (180deg=0.891) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 33 SER OG : rot 106:sc= 1.18 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 91:sc= -0.125 USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 -4.460 -5.146 0.383 1.00 10.00 N ATOM 14 CA ILE A 2 -3.830 -5.398 -0.915 1.00 10.00 C ATOM 15 C ILE A 2 -4.116 -6.826 -1.407 1.00 10.00 C ATOM 16 O ILE A 2 -4.388 -7.742 -0.625 1.00 10.00 O ATOM 17 CB ILE A 2 -2.308 -5.111 -0.881 1.00 10.00 C ATOM 18 CG1 ILE A 2 -1.583 -5.887 0.244 1.00 10.00 C ATOM 19 CG2 ILE A 2 -2.067 -3.595 -0.783 1.00 10.00 C ATOM 20 CD1 ILE A 2 -0.057 -5.884 0.112 1.00 10.00 C ATOM 0 HA ILE A 2 -4.274 -4.704 -1.629 1.00 10.00 H new ATOM 0 HB ILE A 2 -1.875 -5.473 -1.813 1.00 10.00 H new ATOM 0 HG12 ILE A 2 -1.856 -5.453 1.206 1.00 10.00 H new ATOM 0 HG13 ILE A 2 -1.936 -6.918 0.247 1.00 10.00 H new ATOM 0 HG21 ILE A 2 -0.995 -3.398 -0.759 1.00 10.00 H new ATOM 0 HG22 ILE A 2 -2.508 -3.100 -1.648 1.00 10.00 H new ATOM 0 HG23 ILE A 2 -2.527 -3.212 0.128 1.00 10.00 H new ATOM 0 HD11 ILE A 2 0.381 -6.447 0.936 1.00 10.00 H new ATOM 0 HD12 ILE A 2 0.227 -6.345 -0.834 1.00 10.00 H new ATOM 0 HD13 ILE A 2 0.309 -4.858 0.140 1.00 10.00 H new ATOM 32 N LYS A 3 -3.971 -7.002 -2.715 1.00 10.00 N ATOM 33 CA LYS A 3 -3.945 -8.262 -3.434 1.00 10.00 C ATOM 34 C LYS A 3 -2.611 -8.314 -4.173 1.00 10.00 C ATOM 35 O LYS A 3 -1.992 -7.276 -4.439 1.00 10.00 O ATOM 36 CB LYS A 3 -5.119 -8.316 -4.431 1.00 10.00 C ATOM 37 CG LYS A 3 -6.478 -8.496 -3.739 1.00 10.00 C ATOM 38 CD LYS A 3 -7.617 -8.488 -4.770 1.00 10.00 C ATOM 39 CE LYS A 3 -8.948 -8.845 -4.096 1.00 10.00 C ATOM 40 NZ LYS A 3 -10.097 -8.720 -5.025 1.00 10.00 N ATOM 0 H LYS A 3 -3.861 -6.206 -3.344 1.00 10.00 H new ATOM 0 HA LYS A 3 -4.045 -9.111 -2.758 1.00 10.00 H new ATOM 0 HB2 LYS A 3 -5.134 -7.398 -5.018 1.00 10.00 H new ATOM 0 HB3 LYS A 3 -4.960 -9.138 -5.129 1.00 10.00 H new ATOM 0 HG2 LYS A 3 -6.488 -9.435 -3.185 1.00 10.00 H new ATOM 0 HG3 LYS A 3 -6.631 -7.697 -3.014 1.00 10.00 H new ATOM 0 HD2 LYS A 3 -7.689 -7.505 -5.235 1.00 10.00 H new ATOM 0 HD3 LYS A 3 -7.402 -9.201 -5.565 1.00 10.00 H new ATOM 0 HE2 LYS A 3 -8.899 -9.866 -3.717 1.00 10.00 H new ATOM 0 HE3 LYS A 3 -9.105 -8.193 -3.237 1.00 10.00 H new ATOM 0 HZ1 LYS A 3 -10.975 -8.971 -4.527 1.00 10.00 H new ATOM 0 HZ2 LYS A 3 -10.161 -7.740 -5.368 1.00 10.00 H new ATOM 0 HZ3 LYS A 3 -9.962 -9.361 -5.833 1.00 10.00 H new ATOM 54 N LEU A 4 -2.192 -9.521 -4.539 1.00 10.00 N ATOM 55 CA LEU A 4 -1.067 -9.753 -5.432 1.00 10.00 C ATOM 56 C LEU A 4 -1.678 -10.319 -6.704 1.00 10.00 C ATOM 57 O LEU A 4 -2.558 -11.182 -6.631 1.00 10.00 O ATOM 58 CB LEU A 4 -0.056 -10.732 -4.806 1.00 10.00 C ATOM 59 CG LEU A 4 0.566 -10.255 -3.479 1.00 10.00 C ATOM 60 CD1 LEU A 4 1.565 -11.299 -2.970 1.00 10.00 C ATOM 61 CD2 LEU A 4 1.276 -8.904 -3.616 1.00 10.00 C ATOM 0 H LEU A 4 -2.635 -10.381 -4.216 1.00 10.00 H new ATOM 0 HA LEU A 4 -0.508 -8.838 -5.630 1.00 10.00 H new ATOM 0 HB2 LEU A 4 -0.553 -11.687 -4.636 1.00 10.00 H new ATOM 0 HB3 LEU A 4 0.745 -10.913 -5.523 1.00 10.00 H new ATOM 0 HG LEU A 4 -0.252 -10.129 -2.769 1.00 10.00 H new ATOM 0 HD11 LEU A 4 2.002 -10.957 -2.032 1.00 10.00 H new ATOM 0 HD12 LEU A 4 1.050 -12.246 -2.807 1.00 10.00 H new ATOM 0 HD13 LEU A 4 2.354 -11.438 -3.709 1.00 10.00 H new ATOM 0 HD21 LEU A 4 1.696 -8.614 -2.653 1.00 10.00 H new ATOM 0 HD22 LEU A 4 2.077 -8.987 -4.351 1.00 10.00 H new ATOM 0 HD23 LEU A 4 0.561 -8.149 -3.942 1.00 10.00 H new ATOM 73 N VAL A 5 -1.258 -9.809 -7.858 1.00 10.00 N ATOM 74 CA VAL A 5 -1.932 -10.055 -9.129 1.00 10.00 C ATOM 75 C VAL A 5 -0.853 -10.232 -10.196 1.00 10.00 C ATOM 76 O VAL A 5 0.223 -9.638 -10.090 1.00 10.00 O ATOM 77 CB VAL A 5 -2.889 -8.881 -9.471 1.00 10.00 C ATOM 78 CG1 VAL A 5 -3.883 -9.287 -10.571 1.00 10.00 C ATOM 79 CG2 VAL A 5 -3.716 -8.363 -8.279 1.00 10.00 C ATOM 0 H VAL A 5 -0.436 -9.210 -7.938 1.00 10.00 H new ATOM 0 HA VAL A 5 -2.546 -10.954 -9.076 1.00 10.00 H new ATOM 0 HB VAL A 5 -2.225 -8.080 -9.797 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -4.543 -8.448 -10.793 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -3.335 -9.566 -11.471 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -4.477 -10.135 -10.230 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -4.356 -7.544 -8.608 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -4.334 -9.171 -7.886 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -3.045 -8.007 -7.498 1.00 10.00 H new ATOM 89 N GLN A 6 -1.136 -11.032 -11.225 1.00 10.00 N ATOM 90 CA GLN A 6 -0.275 -11.191 -12.384 1.00 10.00 C ATOM 91 C GLN A 6 -1.118 -11.618 -13.585 1.00 10.00 C ATOM 92 O GLN A 6 -2.014 -12.453 -13.437 1.00 10.00 O ATOM 93 CB GLN A 6 0.873 -12.182 -12.095 1.00 10.00 C ATOM 94 CG GLN A 6 0.502 -13.566 -11.522 1.00 10.00 C ATOM 95 CD GLN A 6 0.148 -13.544 -10.030 1.00 10.00 C ATOM 96 OE1 GLN A 6 -1.009 -13.696 -9.648 1.00 10.00 O ATOM 97 NE2 GLN A 6 1.124 -13.357 -9.157 1.00 10.00 N ATOM 0 H GLN A 6 -1.986 -11.594 -11.271 1.00 10.00 H new ATOM 0 HA GLN A 6 0.196 -10.236 -12.618 1.00 10.00 H new ATOM 0 HB2 GLN A 6 1.421 -12.340 -13.024 1.00 10.00 H new ATOM 0 HB3 GLN A 6 1.560 -11.704 -11.397 1.00 10.00 H new ATOM 0 HG2 GLN A 6 -0.345 -13.965 -12.081 1.00 10.00 H new ATOM 0 HG3 GLN A 6 1.337 -14.249 -11.678 1.00 10.00 H new ATOM 0 HE21 GLN A 6 2.082 -13.232 -9.483 1.00 10.00 H new ATOM 0 HE22 GLN A 6 0.918 -13.338 -8.158 1.00 10.00 H new ATOM 106 N SER A 7 -0.851 -11.045 -14.757 1.00 10.00 N ATOM 107 CA SER A 7 -1.510 -11.366 -16.020 1.00 10.00 C ATOM 108 C SER A 7 -0.730 -10.669 -17.140 1.00 10.00 C ATOM 109 O SER A 7 -0.187 -9.584 -16.910 1.00 10.00 O ATOM 110 CB SER A 7 -2.958 -10.843 -15.998 1.00 10.00 C ATOM 111 OG SER A 7 -3.674 -11.202 -17.168 1.00 10.00 O ATOM 0 H SER A 7 -0.143 -10.317 -14.856 1.00 10.00 H new ATOM 0 HA SER A 7 -1.531 -12.444 -16.178 1.00 10.00 H new ATOM 0 HB2 SER A 7 -3.473 -11.240 -15.123 1.00 10.00 H new ATOM 0 HB3 SER A 7 -2.949 -9.758 -15.898 1.00 10.00 H new ATOM 0 HG SER A 7 -4.531 -11.606 -16.916 1.00 10.00 H new ATOM 117 N PRO A 8 -0.700 -11.208 -18.373 1.00 10.00 N ATOM 118 CA PRO A 8 -0.225 -10.475 -19.545 1.00 10.00 C ATOM 119 C PRO A 8 -0.942 -9.131 -19.750 1.00 10.00 C ATOM 120 O PRO A 8 -0.369 -8.219 -20.347 1.00 10.00 O ATOM 121 CB PRO A 8 -0.459 -11.409 -20.738 1.00 10.00 C ATOM 122 CG PRO A 8 -0.472 -12.802 -20.114 1.00 10.00 C ATOM 123 CD PRO A 8 -1.106 -12.555 -18.747 1.00 10.00 C ATOM 0 HA PRO A 8 0.826 -10.212 -19.423 1.00 10.00 H new ATOM 0 HB2 PRO A 8 -1.400 -11.187 -21.241 1.00 10.00 H new ATOM 0 HB3 PRO A 8 0.331 -11.312 -21.483 1.00 10.00 H new ATOM 0 HG2 PRO A 8 -1.054 -13.506 -20.709 1.00 10.00 H new ATOM 0 HG3 PRO A 8 0.533 -13.215 -20.025 1.00 10.00 H new ATOM 0 HD2 PRO A 8 -2.192 -12.639 -18.796 1.00 10.00 H new ATOM 0 HD3 PRO A 8 -0.762 -13.287 -18.016 1.00 10.00 H new ATOM 131 N ASN A 9 -2.189 -9.004 -19.269 1.00 10.00 N ATOM 132 CA ASN A 9 -3.020 -7.818 -19.475 1.00 10.00 C ATOM 133 C ASN A 9 -2.424 -6.572 -18.816 1.00 10.00 C ATOM 134 O ASN A 9 -2.503 -5.489 -19.394 1.00 10.00 O ATOM 135 CB ASN A 9 -4.439 -8.046 -18.926 1.00 10.00 C ATOM 136 CG ASN A 9 -5.245 -9.008 -19.790 1.00 10.00 C ATOM 137 OD1 ASN A 9 -5.772 -8.633 -20.834 1.00 10.00 O ATOM 138 ND2 ASN A 9 -5.345 -10.266 -19.391 1.00 10.00 N ATOM 0 H ASN A 9 -2.649 -9.732 -18.721 1.00 10.00 H new ATOM 0 HA ASN A 9 -3.061 -7.650 -20.551 1.00 10.00 H new ATOM 0 HB2 ASN A 9 -4.375 -8.439 -17.911 1.00 10.00 H new ATOM 0 HB3 ASN A 9 -4.961 -7.091 -18.866 1.00 10.00 H new ATOM 0 HD21 ASN A 9 -5.865 -10.939 -19.953 1.00 10.00 H new ATOM 0 HD22 ASN A 9 -4.902 -10.562 -18.521 1.00 10.00 H new ATOM 145 N GLY A 10 -1.854 -6.716 -17.609 1.00 10.00 N ATOM 146 CA GLY A 10 -1.329 -5.608 -16.806 1.00 10.00 C ATOM 147 C GLY A 10 -2.302 -4.434 -16.652 1.00 10.00 C ATOM 148 O GLY A 10 -1.857 -3.285 -16.658 1.00 10.00 O ATOM 0 H GLY A 10 -1.745 -7.624 -17.158 1.00 10.00 H new ATOM 0 HA2 GLY A 10 -1.068 -5.982 -15.816 1.00 10.00 H new ATOM 0 HA3 GLY A 10 -0.408 -5.246 -17.263 1.00 10.00 H new ATOM 152 N ASN A 11 -3.611 -4.707 -16.591 1.00 10.00 N ATOM 153 CA ASN A 11 -4.670 -3.702 -16.680 1.00 10.00 C ATOM 154 C ASN A 11 -4.556 -2.678 -15.543 1.00 10.00 C ATOM 155 O ASN A 11 -4.870 -2.989 -14.394 1.00 10.00 O ATOM 156 CB ASN A 11 -6.046 -4.390 -16.681 1.00 10.00 C ATOM 157 CG ASN A 11 -7.202 -3.394 -16.578 1.00 10.00 C ATOM 158 OD1 ASN A 11 -7.117 -2.263 -17.047 1.00 10.00 O ATOM 159 ND2 ASN A 11 -8.308 -3.795 -15.978 1.00 10.00 N ATOM 0 H ASN A 11 -3.968 -5.655 -16.476 1.00 10.00 H new ATOM 0 HA ASN A 11 -4.558 -3.156 -17.617 1.00 10.00 H new ATOM 0 HB2 ASN A 11 -6.155 -4.974 -17.595 1.00 10.00 H new ATOM 0 HB3 ASN A 11 -6.099 -5.090 -15.847 1.00 10.00 H new ATOM 0 HD21 ASN A 11 -9.104 -3.162 -15.900 1.00 10.00 H new ATOM 0 HD22 ASN A 11 -8.366 -4.738 -15.592 1.00 10.00 H new ATOM 166 N PHE A 12 -4.094 -1.466 -15.865 1.00 10.00 N ATOM 167 CA PHE A 12 -3.966 -0.375 -14.907 1.00 10.00 C ATOM 168 C PHE A 12 -5.364 0.135 -14.541 1.00 10.00 C ATOM 169 O PHE A 12 -6.034 0.765 -15.364 1.00 10.00 O ATOM 170 CB PHE A 12 -3.079 0.740 -15.483 1.00 10.00 C ATOM 171 CG PHE A 12 -2.907 1.928 -14.551 1.00 10.00 C ATOM 172 CD1 PHE A 12 -2.081 1.824 -13.415 1.00 10.00 C ATOM 173 CD2 PHE A 12 -3.579 3.139 -14.812 1.00 10.00 C ATOM 174 CE1 PHE A 12 -1.932 2.919 -12.545 1.00 10.00 C ATOM 175 CE2 PHE A 12 -3.422 4.235 -13.947 1.00 10.00 C ATOM 176 CZ PHE A 12 -2.604 4.125 -12.809 1.00 10.00 C ATOM 0 H PHE A 12 -3.797 -1.217 -16.808 1.00 10.00 H new ATOM 0 HA PHE A 12 -3.481 -0.730 -13.998 1.00 10.00 H new ATOM 0 HB2 PHE A 12 -2.097 0.327 -15.716 1.00 10.00 H new ATOM 0 HB3 PHE A 12 -3.510 1.086 -16.422 1.00 10.00 H new ATOM 0 HD1 PHE A 12 -1.560 0.900 -13.211 1.00 10.00 H new ATOM 0 HD2 PHE A 12 -4.217 3.225 -15.680 1.00 10.00 H new ATOM 0 HE1 PHE A 12 -1.301 2.833 -11.673 1.00 10.00 H new ATOM 0 HE2 PHE A 12 -3.931 5.164 -14.157 1.00 10.00 H new ATOM 0 HZ PHE A 12 -2.492 4.965 -12.139 1.00 10.00 H new ATOM 186 N ALA A 13 -5.811 -0.150 -13.314 1.00 10.00 N ATOM 187 CA ALA A 13 -7.163 0.168 -12.852 1.00 10.00 C ATOM 188 C ALA A 13 -7.270 1.536 -12.156 1.00 10.00 C ATOM 189 O ALA A 13 -8.387 1.996 -11.922 1.00 10.00 O ATOM 190 CB ALA A 13 -7.631 -0.949 -11.912 1.00 10.00 C ATOM 0 H ALA A 13 -5.238 -0.612 -12.608 1.00 10.00 H new ATOM 0 HA ALA A 13 -7.806 0.234 -13.730 1.00 10.00 H new ATOM 0 HB1 ALA A 13 -8.638 -0.728 -11.558 1.00 10.00 H new ATOM 0 HB2 ALA A 13 -7.635 -1.898 -12.448 1.00 10.00 H new ATOM 0 HB3 ALA A 13 -6.953 -1.016 -11.061 1.00 10.00 H new ATOM 196 N ALA A 14 -6.139 2.185 -11.846 1.00 10.00 N ATOM 197 CA ALA A 14 -5.984 3.404 -11.041 1.00 10.00 C ATOM 198 C ALA A 14 -6.605 3.326 -9.635 1.00 10.00 C ATOM 199 O ALA A 14 -5.864 3.268 -8.652 1.00 10.00 O ATOM 200 CB ALA A 14 -6.465 4.637 -11.820 1.00 10.00 C ATOM 0 H ALA A 14 -5.237 1.844 -12.178 1.00 10.00 H new ATOM 0 HA ALA A 14 -4.914 3.505 -10.857 1.00 10.00 H new ATOM 0 HB1 ALA A 14 -6.341 5.528 -11.204 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.879 4.742 -12.733 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -7.518 4.517 -12.077 1.00 10.00 H new ATOM 206 N SER A 15 -7.932 3.328 -9.516 1.00 10.00 N ATOM 207 CA SER A 15 -8.658 3.344 -8.252 1.00 10.00 C ATOM 208 C SER A 15 -10.125 2.960 -8.476 1.00 10.00 C ATOM 209 O SER A 15 -10.619 2.991 -9.608 1.00 10.00 O ATOM 210 CB SER A 15 -8.534 4.729 -7.586 1.00 10.00 C ATOM 211 OG SER A 15 -8.763 5.792 -8.503 1.00 10.00 O ATOM 0 H SER A 15 -8.551 3.318 -10.327 1.00 10.00 H new ATOM 0 HA SER A 15 -8.220 2.607 -7.579 1.00 10.00 H new ATOM 0 HB2 SER A 15 -9.248 4.800 -6.765 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.539 4.834 -7.153 1.00 10.00 H new ATOM 0 HG SER A 15 -8.676 6.650 -8.038 1.00 10.00 H new ATOM 217 N PHE A 16 -10.823 2.592 -7.397 1.00 10.00 N ATOM 218 CA PHE A 16 -12.227 2.190 -7.391 1.00 10.00 C ATOM 219 C PHE A 16 -12.788 2.388 -5.975 1.00 10.00 C ATOM 220 O PHE A 16 -12.051 2.738 -5.050 1.00 10.00 O ATOM 221 CB PHE A 16 -12.322 0.719 -7.846 1.00 10.00 C ATOM 222 CG PHE A 16 -13.714 0.189 -8.137 1.00 10.00 C ATOM 223 CD1 PHE A 16 -14.512 0.801 -9.124 1.00 10.00 C ATOM 224 CD2 PHE A 16 -14.197 -0.947 -7.455 1.00 10.00 C ATOM 225 CE1 PHE A 16 -15.787 0.287 -9.420 1.00 10.00 C ATOM 226 CE2 PHE A 16 -15.468 -1.466 -7.762 1.00 10.00 C ATOM 227 CZ PHE A 16 -16.265 -0.848 -8.741 1.00 10.00 C ATOM 0 H PHE A 16 -10.405 2.566 -6.467 1.00 10.00 H new ATOM 0 HA PHE A 16 -12.817 2.796 -8.078 1.00 10.00 H new ATOM 0 HB2 PHE A 16 -11.717 0.600 -8.745 1.00 10.00 H new ATOM 0 HB3 PHE A 16 -11.873 0.093 -7.074 1.00 10.00 H new ATOM 0 HD1 PHE A 16 -14.144 1.667 -9.654 1.00 10.00 H new ATOM 0 HD2 PHE A 16 -13.590 -1.419 -6.696 1.00 10.00 H new ATOM 0 HE1 PHE A 16 -16.400 0.765 -10.170 1.00 10.00 H new ATOM 0 HE2 PHE A 16 -15.832 -2.341 -7.244 1.00 10.00 H new ATOM 0 HZ PHE A 16 -17.243 -1.244 -8.971 1.00 10.00 H new ATOM 237 N VAL A 17 -14.080 2.133 -5.779 1.00 10.00 N ATOM 238 CA VAL A 17 -14.732 2.153 -4.475 1.00 10.00 C ATOM 239 C VAL A 17 -15.771 1.024 -4.481 1.00 10.00 C ATOM 240 O VAL A 17 -16.468 0.827 -5.478 1.00 10.00 O ATOM 241 CB VAL A 17 -15.286 3.568 -4.184 1.00 10.00 C ATOM 242 CG1 VAL A 17 -16.319 4.065 -5.208 1.00 10.00 C ATOM 243 CG2 VAL A 17 -15.870 3.676 -2.769 1.00 10.00 C ATOM 0 H VAL A 17 -14.716 1.901 -6.542 1.00 10.00 H new ATOM 0 HA VAL A 17 -14.048 1.961 -3.649 1.00 10.00 H new ATOM 0 HB VAL A 17 -14.417 4.220 -4.269 1.00 10.00 H new ATOM 0 HG11 VAL A 17 -16.656 5.064 -4.930 1.00 10.00 H new ATOM 0 HG12 VAL A 17 -15.863 4.098 -6.198 1.00 10.00 H new ATOM 0 HG13 VAL A 17 -17.171 3.386 -5.224 1.00 10.00 H new ATOM 0 HG21 VAL A 17 -16.247 4.686 -2.607 1.00 10.00 H new ATOM 0 HG22 VAL A 17 -16.685 2.961 -2.656 1.00 10.00 H new ATOM 0 HG23 VAL A 17 -15.093 3.458 -2.037 1.00 10.00 H new ATOM 253 N LEU A 18 -15.840 0.253 -3.393 1.00 10.00 N ATOM 254 CA LEU A 18 -16.676 -0.938 -3.269 1.00 10.00 C ATOM 255 C LEU A 18 -17.009 -1.112 -1.793 1.00 10.00 C ATOM 256 O LEU A 18 -16.103 -1.076 -0.960 1.00 10.00 O ATOM 257 CB LEU A 18 -15.904 -2.163 -3.802 1.00 10.00 C ATOM 258 CG LEU A 18 -16.599 -3.525 -3.596 1.00 10.00 C ATOM 259 CD1 LEU A 18 -17.889 -3.645 -4.414 1.00 10.00 C ATOM 260 CD2 LEU A 18 -15.640 -4.652 -3.998 1.00 10.00 C ATOM 0 H LEU A 18 -15.299 0.448 -2.551 1.00 10.00 H new ATOM 0 HA LEU A 18 -17.594 -0.838 -3.848 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -15.726 -2.023 -4.868 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -14.928 -2.195 -3.317 1.00 10.00 H new ATOM 0 HG LEU A 18 -16.864 -3.604 -2.542 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -18.343 -4.620 -4.237 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -18.584 -2.861 -4.114 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -17.659 -3.539 -5.474 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -16.129 -5.615 -3.853 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -15.365 -4.539 -5.047 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -14.743 -4.604 -3.380 1.00 10.00 H new ATOM 272 N ASP A 19 -18.292 -1.325 -1.490 1.00 10.00 N ATOM 273 CA ASP A 19 -18.844 -1.571 -0.152 1.00 10.00 C ATOM 274 C ASP A 19 -18.277 -0.622 0.916 1.00 10.00 C ATOM 275 O ASP A 19 -17.827 -1.034 1.988 1.00 10.00 O ATOM 276 CB ASP A 19 -18.735 -3.061 0.210 1.00 10.00 C ATOM 277 CG ASP A 19 -19.473 -3.399 1.520 1.00 10.00 C ATOM 278 OD1 ASP A 19 -20.615 -2.927 1.727 1.00 10.00 O ATOM 279 OD2 ASP A 19 -18.945 -4.196 2.329 1.00 10.00 O ATOM 0 H ASP A 19 -19.015 -1.331 -2.210 1.00 10.00 H new ATOM 0 HA ASP A 19 -19.907 -1.331 -0.177 1.00 10.00 H new ATOM 0 HB2 ASP A 19 -19.146 -3.661 -0.602 1.00 10.00 H new ATOM 0 HB3 ASP A 19 -17.684 -3.333 0.307 1.00 10.00 H new ATOM 284 N GLY A 20 -18.260 0.677 0.596 1.00 10.00 N ATOM 285 CA GLY A 20 -17.843 1.734 1.513 1.00 10.00 C ATOM 286 C GLY A 20 -16.338 1.741 1.798 1.00 10.00 C ATOM 287 O GLY A 20 -15.911 2.349 2.782 1.00 10.00 O ATOM 0 H GLY A 20 -18.540 1.024 -0.321 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.130 2.699 1.096 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -18.382 1.621 2.454 1.00 10.00 H new ATOM 291 N THR A 21 -15.532 1.091 0.955 1.00 10.00 N ATOM 292 CA THR A 21 -14.082 1.018 1.071 1.00 10.00 C ATOM 293 C THR A 21 -13.506 1.526 -0.253 1.00 10.00 C ATOM 294 O THR A 21 -14.021 1.183 -1.321 1.00 10.00 O ATOM 295 CB THR A 21 -13.688 -0.443 1.383 1.00 10.00 C ATOM 296 OG1 THR A 21 -14.402 -0.923 2.511 1.00 10.00 O ATOM 297 CG2 THR A 21 -12.193 -0.610 1.669 1.00 10.00 C ATOM 0 H THR A 21 -15.889 0.584 0.145 1.00 10.00 H new ATOM 0 HA THR A 21 -13.685 1.632 1.880 1.00 10.00 H new ATOM 0 HB THR A 21 -13.938 -1.014 0.489 1.00 10.00 H new ATOM 0 HG1 THR A 21 -14.141 -1.850 2.693 1.00 10.00 H new ATOM 0 HG21 THR A 21 -11.978 -1.657 1.881 1.00 10.00 H new ATOM 0 HG22 THR A 21 -11.618 -0.290 0.800 1.00 10.00 H new ATOM 0 HG23 THR A 21 -11.917 -0.001 2.530 1.00 10.00 H new ATOM 305 N LYS A 22 -12.471 2.371 -0.201 1.00 10.00 N ATOM 306 CA LYS A 22 -11.770 2.854 -1.392 1.00 10.00 C ATOM 307 C LYS A 22 -10.635 1.885 -1.726 1.00 10.00 C ATOM 308 O LYS A 22 -10.097 1.222 -0.837 1.00 10.00 O ATOM 309 CB LYS A 22 -11.263 4.288 -1.150 1.00 10.00 C ATOM 310 CG LYS A 22 -10.748 4.956 -2.437 1.00 10.00 C ATOM 311 CD LYS A 22 -10.428 6.439 -2.215 1.00 10.00 C ATOM 312 CE LYS A 22 -9.925 7.065 -3.524 1.00 10.00 C ATOM 313 NZ LYS A 22 -9.632 8.513 -3.377 1.00 10.00 N ATOM 0 H LYS A 22 -12.096 2.740 0.673 1.00 10.00 H new ATOM 0 HA LYS A 22 -12.444 2.891 -2.248 1.00 10.00 H new ATOM 0 HB2 LYS A 22 -12.070 4.889 -0.730 1.00 10.00 H new ATOM 0 HB3 LYS A 22 -10.463 4.267 -0.410 1.00 10.00 H new ATOM 0 HG2 LYS A 22 -9.854 4.438 -2.783 1.00 10.00 H new ATOM 0 HG3 LYS A 22 -11.497 4.859 -3.223 1.00 10.00 H new ATOM 0 HD2 LYS A 22 -11.318 6.964 -1.869 1.00 10.00 H new ATOM 0 HD3 LYS A 22 -9.672 6.545 -1.437 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -9.024 6.545 -3.851 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -10.674 6.925 -4.303 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -9.296 8.893 -4.285 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -10.497 9.015 -3.091 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -8.898 8.647 -2.652 1.00 10.00 H new ATOM 327 N TRP A 23 -10.261 1.827 -3.000 1.00 10.00 N ATOM 328 CA TRP A 23 -9.325 0.873 -3.570 1.00 10.00 C ATOM 329 C TRP A 23 -8.429 1.665 -4.534 1.00 10.00 C ATOM 330 O TRP A 23 -8.923 2.577 -5.201 1.00 10.00 O ATOM 331 CB TRP A 23 -10.161 -0.228 -4.256 1.00 10.00 C ATOM 332 CG TRP A 23 -11.035 -1.045 -3.345 1.00 10.00 C ATOM 333 CD1 TRP A 23 -12.266 -0.679 -2.935 1.00 10.00 C ATOM 334 CD2 TRP A 23 -10.788 -2.342 -2.708 1.00 10.00 C ATOM 335 NE1 TRP A 23 -12.769 -1.600 -2.044 1.00 10.00 N ATOM 336 CE2 TRP A 23 -11.910 -2.663 -1.880 1.00 10.00 C ATOM 337 CE3 TRP A 23 -9.742 -3.290 -2.744 1.00 10.00 C ATOM 338 CZ2 TRP A 23 -11.979 -3.844 -1.127 1.00 10.00 C ATOM 339 CZ3 TRP A 23 -9.798 -4.479 -1.991 1.00 10.00 C ATOM 340 CH2 TRP A 23 -10.913 -4.758 -1.182 1.00 10.00 C ATOM 0 H TRP A 23 -10.623 2.479 -3.696 1.00 10.00 H new ATOM 0 HA TRP A 23 -8.680 0.382 -2.842 1.00 10.00 H new ATOM 0 HB2 TRP A 23 -10.792 0.239 -5.013 1.00 10.00 H new ATOM 0 HB3 TRP A 23 -9.482 -0.902 -4.779 1.00 10.00 H new ATOM 0 HD1 TRP A 23 -12.784 0.211 -3.260 1.00 10.00 H new ATOM 0 HE1 TRP A 23 -13.665 -1.507 -1.566 1.00 10.00 H new ATOM 0 HE3 TRP A 23 -8.878 -3.099 -3.364 1.00 10.00 H new ATOM 0 HZ2 TRP A 23 -12.842 -4.049 -0.511 1.00 10.00 H new ATOM 0 HZ3 TRP A 23 -8.979 -5.181 -2.036 1.00 10.00 H new ATOM 0 HH2 TRP A 23 -10.950 -5.670 -0.605 1.00 10.00 H new ATOM 351 N ILE A 24 -7.121 1.386 -4.594 1.00 10.00 N ATOM 352 CA ILE A 24 -6.136 2.237 -5.271 1.00 10.00 C ATOM 353 C ILE A 24 -4.892 1.444 -5.722 1.00 10.00 C ATOM 354 O ILE A 24 -4.584 0.372 -5.201 1.00 10.00 O ATOM 355 CB ILE A 24 -5.804 3.432 -4.337 1.00 10.00 C ATOM 356 CG1 ILE A 24 -5.003 4.528 -5.072 1.00 10.00 C ATOM 357 CG2 ILE A 24 -5.114 2.983 -3.033 1.00 10.00 C ATOM 358 CD1 ILE A 24 -4.986 5.873 -4.335 1.00 10.00 C ATOM 0 H ILE A 24 -6.713 0.554 -4.169 1.00 10.00 H new ATOM 0 HA ILE A 24 -6.556 2.627 -6.198 1.00 10.00 H new ATOM 0 HB ILE A 24 -6.755 3.876 -4.044 1.00 10.00 H new ATOM 0 HG12 ILE A 24 -3.977 4.186 -5.211 1.00 10.00 H new ATOM 0 HG13 ILE A 24 -5.428 4.673 -6.065 1.00 10.00 H new ATOM 0 HG21 ILE A 24 -4.903 3.855 -2.414 1.00 10.00 H new ATOM 0 HG22 ILE A 24 -5.770 2.303 -2.490 1.00 10.00 H new ATOM 0 HG23 ILE A 24 -4.181 2.473 -3.272 1.00 10.00 H new ATOM 0 HD11 ILE A 24 -4.405 6.595 -4.909 1.00 10.00 H new ATOM 0 HD12 ILE A 24 -6.007 6.238 -4.220 1.00 10.00 H new ATOM 0 HD13 ILE A 24 -4.534 5.743 -3.352 1.00 10.00 H new ATOM 370 N PHE A 25 -4.176 1.966 -6.718 1.00 10.00 N ATOM 371 CA PHE A 25 -2.865 1.498 -7.165 1.00 10.00 C ATOM 372 C PHE A 25 -1.825 1.504 -6.034 1.00 10.00 C ATOM 373 O PHE A 25 -1.905 2.323 -5.114 1.00 10.00 O ATOM 374 CB PHE A 25 -2.428 2.406 -8.329 1.00 10.00 C ATOM 375 CG PHE A 25 -0.995 2.238 -8.801 1.00 10.00 C ATOM 376 CD1 PHE A 25 -0.616 1.097 -9.534 1.00 10.00 C ATOM 377 CD2 PHE A 25 -0.035 3.229 -8.515 1.00 10.00 C ATOM 378 CE1 PHE A 25 0.701 0.963 -10.003 1.00 10.00 C ATOM 379 CE2 PHE A 25 1.284 3.092 -8.982 1.00 10.00 C ATOM 380 CZ PHE A 25 1.650 1.963 -9.735 1.00 10.00 C ATOM 0 H PHE A 25 -4.510 2.763 -7.260 1.00 10.00 H new ATOM 0 HA PHE A 25 -2.938 0.460 -7.490 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -3.092 2.225 -9.174 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -2.571 3.444 -8.028 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -1.341 0.322 -9.736 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -0.313 4.097 -7.935 1.00 10.00 H new ATOM 0 HE1 PHE A 25 0.985 0.089 -10.571 1.00 10.00 H new ATOM 0 HE2 PHE A 25 2.016 3.855 -8.762 1.00 10.00 H new ATOM 0 HZ PHE A 25 2.659 1.865 -10.107 1.00 10.00 H new ATOM 390 N LYS A 26 -0.802 0.642 -6.151 1.00 10.00 N ATOM 391 CA LYS A 26 0.414 0.724 -5.339 1.00 10.00 C ATOM 392 C LYS A 26 1.643 0.444 -6.210 1.00 10.00 C ATOM 393 O LYS A 26 2.508 1.318 -6.271 1.00 10.00 O ATOM 394 CB LYS A 26 0.278 -0.169 -4.086 1.00 10.00 C ATOM 395 CG LYS A 26 1.353 0.056 -3.007 1.00 10.00 C ATOM 396 CD LYS A 26 2.649 -0.743 -3.231 1.00 10.00 C ATOM 397 CE LYS A 26 3.709 -0.457 -2.153 1.00 10.00 C ATOM 398 NZ LYS A 26 3.332 -0.955 -0.804 1.00 10.00 N ATOM 0 H LYS A 26 -0.799 -0.132 -6.815 1.00 10.00 H new ATOM 0 HA LYS A 26 0.558 1.733 -4.954 1.00 10.00 H new ATOM 0 HB2 LYS A 26 -0.703 0.001 -3.642 1.00 10.00 H new ATOM 0 HB3 LYS A 26 0.310 -1.213 -4.397 1.00 10.00 H new ATOM 0 HG2 LYS A 26 1.596 1.118 -2.968 1.00 10.00 H new ATOM 0 HG3 LYS A 26 0.938 -0.212 -2.035 1.00 10.00 H new ATOM 0 HD2 LYS A 26 2.419 -1.808 -3.237 1.00 10.00 H new ATOM 0 HD3 LYS A 26 3.058 -0.500 -4.212 1.00 10.00 H new ATOM 0 HE2 LYS A 26 4.652 -0.916 -2.451 1.00 10.00 H new ATOM 0 HE3 LYS A 26 3.881 0.618 -2.100 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 4.089 -0.730 -0.127 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 2.448 -0.499 -0.500 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 3.195 -1.985 -0.840 1.00 10.00 H new ATOM 412 N SER A 27 1.734 -0.693 -6.913 1.00 10.00 N ATOM 413 CA SER A 27 2.823 -0.950 -7.860 1.00 10.00 C ATOM 414 C SER A 27 2.449 -2.046 -8.868 1.00 10.00 C ATOM 415 O SER A 27 1.688 -2.962 -8.552 1.00 10.00 O ATOM 416 CB SER A 27 4.085 -1.361 -7.081 1.00 10.00 C ATOM 417 OG SER A 27 5.234 -1.285 -7.906 1.00 10.00 O ATOM 0 H SER A 27 1.059 -1.454 -6.841 1.00 10.00 H new ATOM 0 HA SER A 27 3.012 -0.036 -8.423 1.00 10.00 H new ATOM 0 HB2 SER A 27 4.210 -0.711 -6.215 1.00 10.00 H new ATOM 0 HB3 SER A 27 3.970 -2.377 -6.703 1.00 10.00 H new ATOM 0 HG SER A 27 6.025 -1.549 -7.391 1.00 10.00 H new ATOM 423 N LYS A 28 3.058 -2.006 -10.059 1.00 10.00 N ATOM 424 CA LYS A 28 3.142 -3.137 -10.983 1.00 10.00 C ATOM 425 C LYS A 28 4.490 -3.077 -11.708 1.00 10.00 C ATOM 426 O LYS A 28 5.112 -2.013 -11.760 1.00 10.00 O ATOM 427 CB LYS A 28 1.948 -3.191 -11.963 1.00 10.00 C ATOM 428 CG LYS A 28 1.878 -2.034 -12.978 1.00 10.00 C ATOM 429 CD LYS A 28 0.863 -2.317 -14.099 1.00 10.00 C ATOM 430 CE LYS A 28 0.944 -1.216 -15.170 1.00 10.00 C ATOM 431 NZ LYS A 28 0.436 -1.662 -16.491 1.00 10.00 N ATOM 0 H LYS A 28 3.516 -1.166 -10.413 1.00 10.00 H new ATOM 0 HA LYS A 28 3.082 -4.065 -10.415 1.00 10.00 H new ATOM 0 HB2 LYS A 28 1.991 -4.132 -12.512 1.00 10.00 H new ATOM 0 HB3 LYS A 28 1.024 -3.202 -11.384 1.00 10.00 H new ATOM 0 HG2 LYS A 28 1.602 -1.114 -12.462 1.00 10.00 H new ATOM 0 HG3 LYS A 28 2.864 -1.872 -13.413 1.00 10.00 H new ATOM 0 HD2 LYS A 28 1.066 -3.289 -14.548 1.00 10.00 H new ATOM 0 HD3 LYS A 28 -0.145 -2.361 -13.686 1.00 10.00 H new ATOM 0 HE2 LYS A 28 0.371 -0.350 -14.839 1.00 10.00 H new ATOM 0 HE3 LYS A 28 1.980 -0.892 -15.274 1.00 10.00 H new ATOM 0 HZ1 LYS A 28 0.194 -0.831 -17.068 1.00 10.00 H new ATOM 0 HZ2 LYS A 28 1.169 -2.219 -16.975 1.00 10.00 H new ATOM 0 HZ3 LYS A 28 -0.412 -2.249 -16.357 1.00 10.00 H new ATOM 445 N TYR A 29 4.926 -4.196 -12.281 1.00 10.00 N ATOM 446 CA TYR A 29 6.143 -4.328 -13.073 1.00 10.00 C ATOM 447 C TYR A 29 5.953 -5.472 -14.073 1.00 10.00 C ATOM 448 O TYR A 29 5.056 -6.303 -13.905 1.00 10.00 O ATOM 449 CB TYR A 29 7.353 -4.591 -12.158 1.00 10.00 C ATOM 450 CG TYR A 29 7.329 -5.903 -11.386 1.00 10.00 C ATOM 451 CD1 TYR A 29 6.608 -6.005 -10.179 1.00 10.00 C ATOM 452 CD2 TYR A 29 8.057 -7.014 -11.858 1.00 10.00 C ATOM 453 CE1 TYR A 29 6.615 -7.204 -9.443 1.00 10.00 C ATOM 454 CE2 TYR A 29 8.074 -8.214 -11.125 1.00 10.00 C ATOM 455 CZ TYR A 29 7.357 -8.314 -9.912 1.00 10.00 C ATOM 456 OH TYR A 29 7.399 -9.476 -9.202 1.00 10.00 O ATOM 0 H TYR A 29 4.416 -5.076 -12.201 1.00 10.00 H new ATOM 0 HA TYR A 29 6.336 -3.402 -13.615 1.00 10.00 H new ATOM 0 HB2 TYR A 29 8.257 -4.566 -12.767 1.00 10.00 H new ATOM 0 HB3 TYR A 29 7.428 -3.772 -11.443 1.00 10.00 H new ATOM 0 HD1 TYR A 29 6.046 -5.157 -9.817 1.00 10.00 H new ATOM 0 HD2 TYR A 29 8.604 -6.943 -12.787 1.00 10.00 H new ATOM 0 HE1 TYR A 29 6.055 -7.277 -8.522 1.00 10.00 H new ATOM 0 HE2 TYR A 29 8.636 -9.061 -11.490 1.00 10.00 H new ATOM 0 HH TYR A 29 7.955 -10.129 -9.676 1.00 10.00 H new ATOM 466 N TYR A 30 6.786 -5.526 -15.111 1.00 10.00 N ATOM 467 CA TYR A 30 6.768 -6.613 -16.081 1.00 10.00 C ATOM 468 C TYR A 30 7.827 -7.626 -15.659 1.00 10.00 C ATOM 469 O TYR A 30 8.997 -7.270 -15.494 1.00 10.00 O ATOM 470 CB TYR A 30 7.022 -6.058 -17.485 1.00 10.00 C ATOM 471 CG TYR A 30 6.775 -7.065 -18.592 1.00 10.00 C ATOM 472 CD1 TYR A 30 5.463 -7.285 -19.051 1.00 10.00 C ATOM 473 CD2 TYR A 30 7.849 -7.759 -19.181 1.00 10.00 C ATOM 474 CE1 TYR A 30 5.222 -8.155 -20.128 1.00 10.00 C ATOM 475 CE2 TYR A 30 7.618 -8.633 -20.257 1.00 10.00 C ATOM 476 CZ TYR A 30 6.305 -8.818 -20.751 1.00 10.00 C ATOM 477 OH TYR A 30 6.102 -9.629 -21.826 1.00 10.00 O ATOM 0 H TYR A 30 7.492 -4.815 -15.301 1.00 10.00 H new ATOM 0 HA TYR A 30 5.797 -7.107 -16.109 1.00 10.00 H new ATOM 0 HB2 TYR A 30 6.381 -5.191 -17.645 1.00 10.00 H new ATOM 0 HB3 TYR A 30 8.053 -5.708 -17.547 1.00 10.00 H new ATOM 0 HD1 TYR A 30 4.636 -6.782 -18.572 1.00 10.00 H new ATOM 0 HD2 TYR A 30 8.852 -7.620 -18.805 1.00 10.00 H new ATOM 0 HE1 TYR A 30 4.213 -8.317 -20.479 1.00 10.00 H new ATOM 0 HE2 TYR A 30 8.444 -9.164 -20.707 1.00 10.00 H new ATOM 0 HH TYR A 30 6.959 -9.999 -22.123 1.00 10.00 H new ATOM 487 N ASP A 31 7.426 -8.880 -15.461 1.00 10.00 N ATOM 488 CA ASP A 31 8.322 -9.971 -15.104 1.00 10.00 C ATOM 489 C ASP A 31 8.702 -10.725 -16.370 1.00 10.00 C ATOM 490 O ASP A 31 8.023 -11.666 -16.792 1.00 10.00 O ATOM 491 CB ASP A 31 7.710 -10.917 -14.066 1.00 10.00 C ATOM 492 CG ASP A 31 8.658 -12.095 -13.773 1.00 10.00 C ATOM 493 OD1 ASP A 31 9.882 -11.977 -14.023 1.00 10.00 O ATOM 494 OD2 ASP A 31 8.183 -13.135 -13.269 1.00 10.00 O ATOM 0 H ASP A 31 6.451 -9.169 -15.546 1.00 10.00 H new ATOM 0 HA ASP A 31 9.212 -9.548 -14.639 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.506 -10.371 -13.145 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.755 -11.295 -14.430 1.00 10.00 H new ATOM 499 N SER A 32 9.799 -10.296 -16.987 1.00 10.00 N ATOM 500 CA SER A 32 10.364 -10.895 -18.188 1.00 10.00 C ATOM 501 C SER A 32 10.711 -12.386 -18.023 1.00 10.00 C ATOM 502 O SER A 32 10.888 -13.073 -19.030 1.00 10.00 O ATOM 503 CB SER A 32 11.602 -10.086 -18.595 1.00 10.00 C ATOM 504 OG SER A 32 11.330 -8.691 -18.556 1.00 10.00 O ATOM 0 H SER A 32 10.335 -9.496 -16.652 1.00 10.00 H new ATOM 0 HA SER A 32 9.607 -10.860 -18.971 1.00 10.00 H new ATOM 0 HB2 SER A 32 12.430 -10.318 -17.925 1.00 10.00 H new ATOM 0 HB3 SER A 32 11.915 -10.372 -19.599 1.00 10.00 H new ATOM 0 HG SER A 32 12.133 -8.194 -18.817 1.00 10.00 H new ATOM 510 N SER A 33 10.778 -12.914 -16.791 1.00 10.00 N ATOM 511 CA SER A 33 11.006 -14.339 -16.543 1.00 10.00 C ATOM 512 C SER A 33 9.855 -15.199 -17.089 1.00 10.00 C ATOM 513 O SER A 33 10.073 -16.364 -17.430 1.00 10.00 O ATOM 514 CB SER A 33 11.194 -14.607 -15.041 1.00 10.00 C ATOM 515 OG SER A 33 11.880 -13.554 -14.389 1.00 10.00 O ATOM 0 H SER A 33 10.675 -12.361 -15.940 1.00 10.00 H new ATOM 0 HA SER A 33 11.918 -14.618 -17.071 1.00 10.00 H new ATOM 0 HB2 SER A 33 10.219 -14.746 -14.574 1.00 10.00 H new ATOM 0 HB3 SER A 33 11.747 -15.536 -14.907 1.00 10.00 H new ATOM 0 HG SER A 33 11.246 -13.031 -13.856 1.00 10.00 H new ATOM 521 N LYS A 34 8.642 -14.633 -17.198 1.00 10.00 N ATOM 522 CA LYS A 34 7.455 -15.314 -17.725 1.00 10.00 C ATOM 523 C LYS A 34 6.745 -14.486 -18.800 1.00 10.00 C ATOM 524 O LYS A 34 5.890 -15.026 -19.505 1.00 10.00 O ATOM 525 CB LYS A 34 6.498 -15.668 -16.573 1.00 10.00 C ATOM 526 CG LYS A 34 7.050 -16.789 -15.679 1.00 10.00 C ATOM 527 CD LYS A 34 6.038 -17.167 -14.590 1.00 10.00 C ATOM 528 CE LYS A 34 6.564 -18.337 -13.748 1.00 10.00 C ATOM 529 NZ LYS A 34 5.596 -18.751 -12.702 1.00 10.00 N ATOM 0 H LYS A 34 8.459 -13.670 -16.916 1.00 10.00 H new ATOM 0 HA LYS A 34 7.783 -16.235 -18.207 1.00 10.00 H new ATOM 0 HB2 LYS A 34 6.317 -14.780 -15.968 1.00 10.00 H new ATOM 0 HB3 LYS A 34 5.536 -15.975 -16.984 1.00 10.00 H new ATOM 0 HG2 LYS A 34 7.281 -17.664 -16.286 1.00 10.00 H new ATOM 0 HG3 LYS A 34 7.983 -16.466 -15.218 1.00 10.00 H new ATOM 0 HD2 LYS A 34 5.847 -16.307 -13.948 1.00 10.00 H new ATOM 0 HD3 LYS A 34 5.087 -17.440 -15.048 1.00 10.00 H new ATOM 0 HE2 LYS A 34 6.778 -19.184 -14.399 1.00 10.00 H new ATOM 0 HE3 LYS A 34 7.505 -18.051 -13.278 1.00 10.00 H new ATOM 0 HZ1 LYS A 34 5.992 -19.544 -12.157 1.00 10.00 H new ATOM 0 HZ2 LYS A 34 5.411 -17.951 -12.064 1.00 10.00 H new ATOM 0 HZ3 LYS A 34 4.706 -19.049 -13.151 1.00 10.00 H new ATOM 543 N GLY A 35 7.111 -13.214 -18.979 1.00 10.00 N ATOM 544 CA GLY A 35 6.578 -12.370 -20.035 1.00 10.00 C ATOM 545 C GLY A 35 5.154 -11.932 -19.711 1.00 10.00 C ATOM 546 O GLY A 35 4.269 -12.042 -20.562 1.00 10.00 O ATOM 0 H GLY A 35 7.793 -12.743 -18.385 1.00 10.00 H new ATOM 0 HA2 GLY A 35 7.213 -11.493 -20.161 1.00 10.00 H new ATOM 0 HA3 GLY A 35 6.590 -12.912 -20.981 1.00 10.00 H new ATOM 550 N TYR A 36 4.916 -11.480 -18.477 1.00 10.00 N ATOM 551 CA TYR A 36 3.623 -10.974 -18.030 1.00 10.00 C ATOM 552 C TYR A 36 3.819 -9.860 -17.001 1.00 10.00 C ATOM 553 O TYR A 36 4.922 -9.697 -16.472 1.00 10.00 O ATOM 554 CB TYR A 36 2.731 -12.124 -17.515 1.00 10.00 C ATOM 555 CG TYR A 36 3.065 -12.882 -16.232 1.00 10.00 C ATOM 556 CD1 TYR A 36 4.289 -12.750 -15.540 1.00 10.00 C ATOM 557 CD2 TYR A 36 2.090 -13.767 -15.728 1.00 10.00 C ATOM 558 CE1 TYR A 36 4.520 -13.468 -14.352 1.00 10.00 C ATOM 559 CE2 TYR A 36 2.320 -14.504 -14.554 1.00 10.00 C ATOM 560 CZ TYR A 36 3.535 -14.348 -13.851 1.00 10.00 C ATOM 561 OH TYR A 36 3.745 -15.049 -12.700 1.00 10.00 O ATOM 0 H TYR A 36 5.632 -11.457 -17.750 1.00 10.00 H new ATOM 0 HA TYR A 36 3.095 -10.535 -18.876 1.00 10.00 H new ATOM 0 HB2 TYR A 36 1.729 -11.715 -17.389 1.00 10.00 H new ATOM 0 HB3 TYR A 36 2.675 -12.863 -18.314 1.00 10.00 H new ATOM 0 HD1 TYR A 36 5.054 -12.093 -15.926 1.00 10.00 H new ATOM 0 HD2 TYR A 36 1.152 -13.880 -16.252 1.00 10.00 H new ATOM 0 HE1 TYR A 36 5.453 -13.346 -13.822 1.00 10.00 H new ATOM 0 HE2 TYR A 36 1.569 -15.189 -14.190 1.00 10.00 H new ATOM 0 HH TYR A 36 2.960 -15.603 -12.507 1.00 10.00 H new ATOM 571 N TRP A 37 2.776 -9.080 -16.718 1.00 10.00 N ATOM 572 CA TRP A 37 2.823 -8.115 -15.630 1.00 10.00 C ATOM 573 C TRP A 37 2.546 -8.831 -14.314 1.00 10.00 C ATOM 574 O TRP A 37 1.824 -9.829 -14.279 1.00 10.00 O ATOM 575 CB TRP A 37 1.820 -6.983 -15.863 1.00 10.00 C ATOM 576 CG TRP A 37 2.184 -6.047 -16.974 1.00 10.00 C ATOM 577 CD1 TRP A 37 1.900 -6.214 -18.284 1.00 10.00 C ATOM 578 CD2 TRP A 37 2.916 -4.786 -16.887 1.00 10.00 C ATOM 579 NE1 TRP A 37 2.395 -5.150 -19.010 1.00 10.00 N ATOM 580 CE2 TRP A 37 3.037 -4.237 -18.199 1.00 10.00 C ATOM 581 CE3 TRP A 37 3.482 -4.047 -15.828 1.00 10.00 C ATOM 582 CZ2 TRP A 37 3.692 -3.020 -18.442 1.00 10.00 C ATOM 583 CZ3 TRP A 37 4.150 -2.829 -16.061 1.00 10.00 C ATOM 584 CH2 TRP A 37 4.256 -2.316 -17.365 1.00 10.00 C ATOM 0 H TRP A 37 1.893 -9.100 -17.228 1.00 10.00 H new ATOM 0 HA TRP A 37 3.815 -7.666 -15.589 1.00 10.00 H new ATOM 0 HB2 TRP A 37 0.844 -7.418 -16.077 1.00 10.00 H new ATOM 0 HB3 TRP A 37 1.718 -6.410 -14.941 1.00 10.00 H new ATOM 0 HD1 TRP A 37 1.365 -7.055 -18.701 1.00 10.00 H new ATOM 0 HE1 TRP A 37 2.298 -5.051 -20.021 1.00 10.00 H new ATOM 0 HE3 TRP A 37 3.402 -4.422 -14.818 1.00 10.00 H new ATOM 0 HZ2 TRP A 37 3.762 -2.629 -19.446 1.00 10.00 H new ATOM 0 HZ3 TRP A 37 4.583 -2.287 -15.233 1.00 10.00 H new ATOM 0 HH2 TRP A 37 4.770 -1.382 -17.539 1.00 10.00 H new ATOM 595 N VAL A 38 3.074 -8.271 -13.231 1.00 10.00 N ATOM 596 CA VAL A 38 2.908 -8.699 -11.851 1.00 10.00 C ATOM 597 C VAL A 38 2.757 -7.404 -11.044 1.00 10.00 C ATOM 598 O VAL A 38 3.293 -6.368 -11.447 1.00 10.00 O ATOM 599 CB VAL A 38 4.145 -9.517 -11.404 1.00 10.00 C ATOM 600 CG1 VAL A 38 3.961 -10.097 -9.993 1.00 10.00 C ATOM 601 CG2 VAL A 38 4.484 -10.676 -12.358 1.00 10.00 C ATOM 0 H VAL A 38 3.671 -7.447 -13.302 1.00 10.00 H new ATOM 0 HA VAL A 38 2.043 -9.347 -11.709 1.00 10.00 H new ATOM 0 HB VAL A 38 4.970 -8.805 -11.416 1.00 10.00 H new ATOM 0 HG11 VAL A 38 4.849 -10.664 -9.714 1.00 10.00 H new ATOM 0 HG12 VAL A 38 3.812 -9.284 -9.282 1.00 10.00 H new ATOM 0 HG13 VAL A 38 3.092 -10.754 -9.980 1.00 10.00 H new ATOM 0 HG21 VAL A 38 5.360 -11.208 -11.987 1.00 10.00 H new ATOM 0 HG22 VAL A 38 3.639 -11.362 -12.412 1.00 10.00 H new ATOM 0 HG23 VAL A 38 4.694 -10.280 -13.352 1.00 10.00 H new ATOM 611 N GLY A 39 2.049 -7.414 -9.914 1.00 10.00 N ATOM 612 CA GLY A 39 1.913 -6.215 -9.105 1.00 10.00 C ATOM 613 C GLY A 39 1.420 -6.476 -7.694 1.00 10.00 C ATOM 614 O GLY A 39 1.035 -7.592 -7.334 1.00 10.00 O ATOM 0 H GLY A 39 1.567 -8.234 -9.545 1.00 10.00 H new ATOM 0 HA2 GLY A 39 2.879 -5.712 -9.054 1.00 10.00 H new ATOM 0 HA3 GLY A 39 1.223 -5.532 -9.600 1.00 10.00 H new ATOM 618 N ILE A 40 1.434 -5.396 -6.917 1.00 10.00 N ATOM 619 CA ILE A 40 1.008 -5.301 -5.533 1.00 10.00 C ATOM 620 C ILE A 40 -0.011 -4.176 -5.603 1.00 10.00 C ATOM 621 O ILE A 40 0.341 -3.050 -5.960 1.00 10.00 O ATOM 622 CB ILE A 40 2.191 -4.948 -4.594 1.00 10.00 C ATOM 623 CG1 ILE A 40 3.397 -5.903 -4.762 1.00 10.00 C ATOM 624 CG2 ILE A 40 1.695 -4.934 -3.135 1.00 10.00 C ATOM 625 CD1 ILE A 40 4.620 -5.519 -3.918 1.00 10.00 C ATOM 0 H ILE A 40 1.770 -4.500 -7.270 1.00 10.00 H new ATOM 0 HA ILE A 40 0.611 -6.231 -5.127 1.00 10.00 H new ATOM 0 HB ILE A 40 2.553 -3.958 -4.870 1.00 10.00 H new ATOM 0 HG12 ILE A 40 3.087 -6.913 -4.495 1.00 10.00 H new ATOM 0 HG13 ILE A 40 3.686 -5.925 -5.813 1.00 10.00 H new ATOM 0 HG21 ILE A 40 2.523 -4.686 -2.471 1.00 10.00 H new ATOM 0 HG22 ILE A 40 0.907 -4.189 -3.026 1.00 10.00 H new ATOM 0 HG23 ILE A 40 1.303 -5.917 -2.875 1.00 10.00 H new ATOM 0 HD11 ILE A 40 5.422 -6.237 -4.092 1.00 10.00 H new ATOM 0 HD12 ILE A 40 4.958 -4.522 -4.200 1.00 10.00 H new ATOM 0 HD13 ILE A 40 4.350 -5.525 -2.862 1.00 10.00 H new ATOM 637 N TYR A 41 -1.279 -4.481 -5.361 1.00 10.00 N ATOM 638 CA TYR A 41 -2.365 -3.637 -5.826 1.00 10.00 C ATOM 639 C TYR A 41 -3.430 -3.615 -4.746 1.00 10.00 C ATOM 640 O TYR A 41 -3.750 -4.657 -4.183 1.00 10.00 O ATOM 641 CB TYR A 41 -2.906 -4.221 -7.150 1.00 10.00 C ATOM 642 CG TYR A 41 -2.916 -3.254 -8.318 1.00 10.00 C ATOM 643 CD1 TYR A 41 -3.664 -2.067 -8.236 1.00 10.00 C ATOM 644 CD2 TYR A 41 -2.218 -3.557 -9.505 1.00 10.00 C ATOM 645 CE1 TYR A 41 -3.744 -1.199 -9.338 1.00 10.00 C ATOM 646 CE2 TYR A 41 -2.298 -2.697 -10.615 1.00 10.00 C ATOM 647 CZ TYR A 41 -3.066 -1.516 -10.535 1.00 10.00 C ATOM 648 OH TYR A 41 -3.111 -0.653 -11.586 1.00 10.00 O ATOM 0 H TYR A 41 -1.578 -5.308 -4.845 1.00 10.00 H new ATOM 0 HA TYR A 41 -2.036 -2.615 -6.015 1.00 10.00 H new ATOM 0 HB2 TYR A 41 -2.304 -5.088 -7.420 1.00 10.00 H new ATOM 0 HB3 TYR A 41 -3.922 -4.578 -6.984 1.00 10.00 H new ATOM 0 HD1 TYR A 41 -4.181 -1.820 -7.320 1.00 10.00 H new ATOM 0 HD2 TYR A 41 -1.619 -4.454 -9.562 1.00 10.00 H new ATOM 0 HE1 TYR A 41 -4.324 -0.290 -9.269 1.00 10.00 H new ATOM 0 HE2 TYR A 41 -1.773 -2.940 -11.527 1.00 10.00 H new ATOM 0 HH TYR A 41 -2.355 -0.032 -11.532 1.00 10.00 H new ATOM 658 N GLU A 42 -4.032 -2.458 -4.487 1.00 10.00 N ATOM 659 CA GLU A 42 -5.161 -2.335 -3.575 1.00 10.00 C ATOM 660 C GLU A 42 -6.421 -2.046 -4.398 1.00 10.00 C ATOM 661 O GLU A 42 -7.297 -1.345 -3.915 1.00 10.00 O ATOM 662 CB GLU A 42 -4.853 -1.278 -2.489 1.00 10.00 C ATOM 663 CG GLU A 42 -5.599 -1.557 -1.176 1.00 10.00 C ATOM 664 CD GLU A 42 -5.306 -0.473 -0.122 1.00 10.00 C ATOM 665 OE1 GLU A 42 -4.280 -0.567 0.588 1.00 10.00 O ATOM 666 OE2 GLU A 42 -6.115 0.472 0.026 1.00 10.00 O ATOM 0 H GLU A 42 -3.747 -1.574 -4.908 1.00 10.00 H new ATOM 0 HA GLU A 42 -5.340 -3.263 -3.032 1.00 10.00 H new ATOM 0 HB2 GLU A 42 -3.780 -1.259 -2.298 1.00 10.00 H new ATOM 0 HB3 GLU A 42 -5.129 -0.290 -2.858 1.00 10.00 H new ATOM 0 HG2 GLU A 42 -6.671 -1.600 -1.367 1.00 10.00 H new ATOM 0 HG3 GLU A 42 -5.305 -2.532 -0.789 1.00 10.00 H new ATOM 673 N VAL A 43 -6.516 -2.538 -5.646 1.00 10.00 N ATOM 674 CA VAL A 43 -7.743 -2.476 -6.452 1.00 10.00 C ATOM 675 C VAL A 43 -7.809 -3.602 -7.489 1.00 10.00 C ATOM 676 O VAL A 43 -8.868 -4.220 -7.623 1.00 10.00 O ATOM 677 CB VAL A 43 -7.940 -1.075 -7.094 1.00 10.00 C ATOM 678 CG1 VAL A 43 -6.785 -0.570 -7.960 1.00 10.00 C ATOM 679 CG2 VAL A 43 -9.231 -0.985 -7.915 1.00 10.00 C ATOM 0 H VAL A 43 -5.738 -2.992 -6.124 1.00 10.00 H new ATOM 0 HA VAL A 43 -8.580 -2.633 -5.771 1.00 10.00 H new ATOM 0 HB VAL A 43 -7.990 -0.425 -6.221 1.00 10.00 H new ATOM 0 HG11 VAL A 43 -7.031 0.415 -8.356 1.00 10.00 H new ATOM 0 HG12 VAL A 43 -5.880 -0.503 -7.356 1.00 10.00 H new ATOM 0 HG13 VAL A 43 -6.620 -1.262 -8.786 1.00 10.00 H new ATOM 0 HG21 VAL A 43 -9.322 0.014 -8.342 1.00 10.00 H new ATOM 0 HG22 VAL A 43 -9.204 -1.722 -8.718 1.00 10.00 H new ATOM 0 HG23 VAL A 43 -10.087 -1.183 -7.270 1.00 10.00 H new ATOM 689 N TRP A 44 -6.723 -3.867 -8.231 1.00 10.00 N ATOM 690 CA TRP A 44 -6.792 -4.770 -9.376 1.00 10.00 C ATOM 691 C TRP A 44 -7.100 -6.207 -8.931 1.00 10.00 C ATOM 692 O TRP A 44 -6.808 -6.606 -7.801 1.00 10.00 O ATOM 693 CB TRP A 44 -5.512 -4.680 -10.224 1.00 10.00 C ATOM 694 CG TRP A 44 -5.559 -5.370 -11.558 1.00 10.00 C ATOM 695 CD1 TRP A 44 -6.635 -5.450 -12.375 1.00 10.00 C ATOM 696 CD2 TRP A 44 -4.482 -6.054 -12.274 1.00 10.00 C ATOM 697 NE1 TRP A 44 -6.334 -6.219 -13.474 1.00 10.00 N ATOM 698 CE2 TRP A 44 -5.009 -6.600 -13.484 1.00 10.00 C ATOM 699 CE3 TRP A 44 -3.111 -6.270 -12.021 1.00 10.00 C ATOM 700 CZ2 TRP A 44 -4.220 -7.339 -14.382 1.00 10.00 C ATOM 701 CZ3 TRP A 44 -2.305 -6.996 -12.918 1.00 10.00 C ATOM 702 CH2 TRP A 44 -2.857 -7.533 -14.093 1.00 10.00 C ATOM 0 H TRP A 44 -5.799 -3.471 -8.057 1.00 10.00 H new ATOM 0 HA TRP A 44 -7.619 -4.455 -10.013 1.00 10.00 H new ATOM 0 HB2 TRP A 44 -5.282 -3.627 -10.389 1.00 10.00 H new ATOM 0 HB3 TRP A 44 -4.687 -5.100 -9.648 1.00 10.00 H new ATOM 0 HD1 TRP A 44 -7.589 -4.979 -12.191 1.00 10.00 H new ATOM 0 HE1 TRP A 44 -7.009 -6.476 -14.194 1.00 10.00 H new ATOM 0 HE3 TRP A 44 -2.670 -5.870 -11.120 1.00 10.00 H new ATOM 0 HZ2 TRP A 44 -4.654 -7.752 -15.281 1.00 10.00 H new ATOM 0 HZ3 TRP A 44 -1.257 -7.141 -12.702 1.00 10.00 H new ATOM 0 HH2 TRP A 44 -2.235 -8.095 -14.774 1.00 10.00 H new