USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 325 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 Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -2.3! C(o=-2.3!,f=-5.7!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 81:sc= 0.798 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.01 X(o=0.01,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 4 20.314 1.554 1.341 1.00 0.00 N ATOM 2 CA ILE A 4 20.631 1.598 -0.116 1.00 0.00 C ATOM 3 C ILE A 4 20.629 0.194 -0.726 1.00 0.00 C ATOM 4 O ILE A 4 19.776 -0.125 -1.551 1.00 0.00 O ATOM 5 CB ILE A 4 22.002 2.267 -0.378 1.00 0.00 C ATOM 6 CG1 ILE A 4 22.091 3.617 0.340 1.00 0.00 C ATOM 7 CG2 ILE A 4 22.230 2.452 -1.871 1.00 0.00 C ATOM 8 CD1 ILE A 4 22.700 3.530 1.724 1.00 0.00 C ATOM 0 HA ILE A 4 19.852 2.195 -0.590 1.00 0.00 H new ATOM 0 HB ILE A 4 22.779 1.612 0.016 1.00 0.00 H new ATOM 0 HG12 ILE A 4 22.683 4.303 -0.266 1.00 0.00 H new ATOM 0 HG13 ILE A 4 21.091 4.044 0.419 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.199 2.924 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 4 22.211 1.481 -2.365 1.00 0.00 H new ATOM 0 HG23 ILE A 4 21.444 3.084 -2.283 1.00 0.00 H new ATOM 0 HD11 ILE A 4 22.731 4.524 2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 4 22.096 2.870 2.347 1.00 0.00 H new ATOM 0 HD13 ILE A 4 23.713 3.133 1.652 1.00 0.00 H new ATOM 22 N VAL A 5 21.588 -0.638 -0.316 1.00 0.00 N ATOM 23 CA VAL A 5 21.693 -2.008 -0.828 1.00 0.00 C ATOM 24 C VAL A 5 21.070 -3.033 0.133 1.00 0.00 C ATOM 25 O VAL A 5 20.804 -4.170 -0.256 1.00 0.00 O ATOM 26 CB VAL A 5 23.167 -2.397 -1.096 1.00 0.00 C ATOM 27 CG1 VAL A 5 23.245 -3.654 -1.949 1.00 0.00 C ATOM 28 CG2 VAL A 5 23.916 -1.255 -1.768 1.00 0.00 C ATOM 0 H VAL A 5 22.303 -0.389 0.368 1.00 0.00 H new ATOM 0 HA VAL A 5 21.137 -2.027 -1.765 1.00 0.00 H new ATOM 0 HB VAL A 5 23.641 -2.600 -0.136 1.00 0.00 H new ATOM 0 HG11 VAL A 5 24.290 -3.910 -2.125 1.00 0.00 H new ATOM 0 HG12 VAL A 5 22.753 -4.477 -1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 5 22.749 -3.478 -2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 5 24.949 -1.553 -1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 5 23.438 -1.016 -2.718 1.00 0.00 H new ATOM 0 HG23 VAL A 5 23.897 -0.377 -1.122 1.00 0.00 H new ATOM 38 N LEU A 6 20.848 -2.631 1.390 1.00 0.00 N ATOM 39 CA LEU A 6 20.267 -3.526 2.392 1.00 0.00 C ATOM 40 C LEU A 6 18.734 -3.544 2.323 1.00 0.00 C ATOM 41 O LEU A 6 18.150 -4.504 1.821 1.00 0.00 O ATOM 42 CB LEU A 6 20.736 -3.132 3.799 1.00 0.00 C ATOM 43 CG LEU A 6 21.821 -4.032 4.392 1.00 0.00 C ATOM 44 CD1 LEU A 6 23.183 -3.370 4.287 1.00 0.00 C ATOM 45 CD2 LEU A 6 21.503 -4.361 5.842 1.00 0.00 C ATOM 0 H LEU A 6 21.062 -1.695 1.735 1.00 0.00 H new ATOM 0 HA LEU A 6 20.616 -4.535 2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 6 21.110 -2.109 3.768 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.875 -3.137 4.468 1.00 0.00 H new ATOM 0 HG LEU A 6 21.846 -4.960 3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 6 23.941 -4.027 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 6 23.416 -3.181 3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 6 23.172 -2.426 4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 6 22.285 -5.002 6.249 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.451 -3.439 6.421 1.00 0.00 H new ATOM 0 HD23 LEU A 6 20.545 -4.878 5.896 1.00 0.00 H new ATOM 57 N SER A 7 18.082 -2.498 2.840 1.00 0.00 N ATOM 58 CA SER A 7 16.628 -2.435 2.836 1.00 0.00 C ATOM 59 C SER A 7 16.109 -1.272 1.985 1.00 0.00 C ATOM 60 O SER A 7 15.797 -1.453 0.809 1.00 0.00 O ATOM 61 CB SER A 7 16.106 -2.328 4.272 1.00 0.00 C ATOM 62 OG SER A 7 15.603 -3.574 4.726 1.00 0.00 O ATOM 0 H SER A 7 18.540 -1.691 3.263 1.00 0.00 H new ATOM 0 HA SER A 7 16.254 -3.355 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 7 16.908 -1.995 4.930 1.00 0.00 H new ATOM 0 HB3 SER A 7 15.320 -1.575 4.321 1.00 0.00 H new ATOM 0 HG SER A 7 15.277 -3.480 5.646 1.00 0.00 H new ATOM 68 N LEU A 8 16.016 -0.082 2.586 1.00 0.00 N ATOM 69 CA LEU A 8 15.525 1.111 1.884 1.00 0.00 C ATOM 70 C LEU A 8 15.496 2.336 2.809 1.00 0.00 C ATOM 71 O LEU A 8 14.517 3.084 2.836 1.00 0.00 O ATOM 72 CB LEU A 8 14.124 0.850 1.307 1.00 0.00 C ATOM 73 CG LEU A 8 13.097 0.302 2.303 1.00 0.00 C ATOM 74 CD1 LEU A 8 11.889 1.219 2.380 1.00 0.00 C ATOM 75 CD2 LEU A 8 12.672 -1.102 1.912 1.00 0.00 C ATOM 0 H LEU A 8 16.274 0.082 3.559 1.00 0.00 H new ATOM 0 HA LEU A 8 16.215 1.324 1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.741 1.782 0.891 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.215 0.146 0.480 1.00 0.00 H new ATOM 0 HG LEU A 8 13.562 0.260 3.288 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.170 0.814 3.092 1.00 0.00 H new ATOM 0 HD12 LEU A 8 12.205 2.210 2.706 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.424 1.292 1.397 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.942 -1.475 2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.225 -1.083 0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.543 -1.757 1.906 1.00 0.00 H new ATOM 87 N ASP A 9 16.582 2.543 3.556 1.00 0.00 N ATOM 88 CA ASP A 9 16.687 3.675 4.471 1.00 0.00 C ATOM 89 C ASP A 9 16.670 5.000 3.706 1.00 0.00 C ATOM 90 O ASP A 9 15.772 5.821 3.889 1.00 0.00 O ATOM 91 CB ASP A 9 17.974 3.558 5.289 1.00 0.00 C ATOM 92 CG ASP A 9 17.736 3.713 6.774 1.00 0.00 C ATOM 93 OD1 ASP A 9 17.467 4.848 7.215 1.00 0.00 O ATOM 94 OD2 ASP A 9 17.823 2.697 7.493 1.00 0.00 O ATOM 0 H ASP A 9 17.403 1.938 3.543 1.00 0.00 H new ATOM 0 HA ASP A 9 15.828 3.659 5.142 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.435 2.589 5.098 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.681 4.318 4.957 1.00 0.00 H new ATOM 99 N VAL A 10 17.667 5.194 2.839 1.00 0.00 N ATOM 100 CA VAL A 10 17.764 6.410 2.036 1.00 0.00 C ATOM 101 C VAL A 10 16.444 6.691 1.308 1.00 0.00 C ATOM 102 O VAL A 10 15.885 7.782 1.431 1.00 0.00 O ATOM 103 CB VAL A 10 18.923 6.335 1.012 1.00 0.00 C ATOM 104 CG1 VAL A 10 18.985 7.600 0.170 1.00 0.00 C ATOM 105 CG2 VAL A 10 20.250 6.108 1.723 1.00 0.00 C ATOM 0 H VAL A 10 18.418 4.523 2.677 1.00 0.00 H new ATOM 0 HA VAL A 10 17.974 7.229 2.724 1.00 0.00 H new ATOM 0 HB VAL A 10 18.734 5.491 0.349 1.00 0.00 H new ATOM 0 HG11 VAL A 10 19.807 7.523 -0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 10 18.047 7.723 -0.371 1.00 0.00 H new ATOM 0 HG13 VAL A 10 19.146 8.461 0.819 1.00 0.00 H new ATOM 0 HG21 VAL A 10 21.053 6.058 0.988 1.00 0.00 H new ATOM 0 HG22 VAL A 10 20.439 6.931 2.412 1.00 0.00 H new ATOM 0 HG23 VAL A 10 20.209 5.172 2.280 1.00 0.00 H new ATOM 115 N PRO A 11 15.905 5.704 0.555 1.00 0.00 N ATOM 116 CA PRO A 11 14.639 5.869 -0.159 1.00 0.00 C ATOM 117 C PRO A 11 13.425 5.696 0.736 1.00 0.00 C ATOM 118 O PRO A 11 12.449 5.036 0.370 1.00 0.00 O ATOM 119 CB PRO A 11 14.698 4.783 -1.224 1.00 0.00 C ATOM 120 CG PRO A 11 15.527 3.699 -0.623 1.00 0.00 C ATOM 121 CD PRO A 11 16.471 4.357 0.353 1.00 0.00 C ATOM 0 HA PRO A 11 14.527 6.875 -0.563 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.701 4.423 -1.477 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.145 5.157 -2.145 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.897 2.967 -0.117 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.081 3.164 -1.394 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.524 3.803 1.290 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.484 4.407 -0.046 1.00 0.00 H new ATOM 129 N ILE A 12 13.477 6.324 1.901 1.00 0.00 N ATOM 130 CA ILE A 12 12.381 6.269 2.839 1.00 0.00 C ATOM 131 C ILE A 12 11.138 6.940 2.249 1.00 0.00 C ATOM 132 O ILE A 12 10.009 6.594 2.598 1.00 0.00 O ATOM 133 CB ILE A 12 12.784 6.914 4.190 1.00 0.00 C ATOM 134 CG1 ILE A 12 13.059 5.819 5.224 1.00 0.00 C ATOM 135 CG2 ILE A 12 11.728 7.898 4.690 1.00 0.00 C ATOM 136 CD1 ILE A 12 12.127 5.833 6.420 1.00 0.00 C ATOM 0 H ILE A 12 14.274 6.879 2.215 1.00 0.00 H new ATOM 0 HA ILE A 12 12.138 5.224 3.031 1.00 0.00 H new ATOM 0 HB ILE A 12 13.696 7.490 4.035 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.986 4.848 4.734 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.085 5.921 5.578 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.050 8.327 5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 12 11.597 8.695 3.958 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.782 7.376 4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.395 5.024 7.100 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.216 6.787 6.939 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.100 5.698 6.082 1.00 0.00 H new ATOM 148 N GLY A 13 11.355 7.874 1.321 1.00 0.00 N ATOM 149 CA GLY A 13 10.243 8.546 0.672 1.00 0.00 C ATOM 150 C GLY A 13 9.466 7.600 -0.216 1.00 0.00 C ATOM 151 O GLY A 13 8.242 7.696 -0.319 1.00 0.00 O ATOM 0 H GLY A 13 12.279 8.175 1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.579 8.966 1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.617 9.380 0.078 1.00 0.00 H new ATOM 155 N LEU A 14 10.182 6.660 -0.836 1.00 0.00 N ATOM 156 CA LEU A 14 9.556 5.664 -1.703 1.00 0.00 C ATOM 157 C LEU A 14 8.541 4.844 -0.912 1.00 0.00 C ATOM 158 O LEU A 14 7.475 4.492 -1.420 1.00 0.00 O ATOM 159 CB LEU A 14 10.612 4.740 -2.325 1.00 0.00 C ATOM 160 CG LEU A 14 11.850 5.437 -2.900 1.00 0.00 C ATOM 161 CD1 LEU A 14 12.579 4.512 -3.858 1.00 0.00 C ATOM 162 CD2 LEU A 14 11.469 6.730 -3.606 1.00 0.00 C ATOM 0 H LEU A 14 11.195 6.569 -0.753 1.00 0.00 H new ATOM 0 HA LEU A 14 9.041 6.187 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.938 4.029 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.140 4.163 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 14 12.515 5.684 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.456 5.021 -4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.892 3.612 -3.328 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.913 4.238 -4.676 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.366 7.205 -4.005 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.781 6.510 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.987 7.403 -2.897 1.00 0.00 H new ATOM 174 N LEU A 15 8.871 4.576 0.349 1.00 0.00 N ATOM 175 CA LEU A 15 7.981 3.827 1.229 1.00 0.00 C ATOM 176 C LEU A 15 6.942 4.759 1.849 1.00 0.00 C ATOM 177 O LEU A 15 5.828 4.338 2.163 1.00 0.00 O ATOM 178 CB LEU A 15 8.780 3.089 2.312 1.00 0.00 C ATOM 179 CG LEU A 15 9.035 3.879 3.596 1.00 0.00 C ATOM 180 CD1 LEU A 15 7.995 3.538 4.649 1.00 0.00 C ATOM 181 CD2 LEU A 15 10.431 3.603 4.125 1.00 0.00 C ATOM 0 H LEU A 15 9.747 4.866 0.783 1.00 0.00 H new ATOM 0 HA LEU A 15 7.456 3.078 0.637 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.249 2.173 2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.741 2.793 1.891 1.00 0.00 H new ATOM 0 HG LEU A 15 8.957 4.941 3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.194 4.110 5.555 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.002 3.786 4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.042 2.473 4.875 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.593 4.174 5.039 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.535 2.539 4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.168 3.897 3.378 1.00 0.00 H new ATOM 193 N GLN A 16 7.300 6.037 1.986 1.00 0.00 N ATOM 194 CA GLN A 16 6.390 7.029 2.524 1.00 0.00 C ATOM 195 C GLN A 16 5.251 7.246 1.538 1.00 0.00 C ATOM 196 O GLN A 16 4.096 7.388 1.926 1.00 0.00 O ATOM 197 CB GLN A 16 7.124 8.347 2.786 1.00 0.00 C ATOM 198 CG GLN A 16 8.076 8.287 3.973 1.00 0.00 C ATOM 199 CD GLN A 16 7.397 8.575 5.299 1.00 0.00 C ATOM 200 OE1 GLN A 16 6.191 8.398 5.452 1.00 0.00 O ATOM 201 NE2 GLN A 16 8.177 9.020 6.272 1.00 0.00 N ATOM 0 H GLN A 16 8.217 6.402 1.729 1.00 0.00 H new ATOM 0 HA GLN A 16 5.989 6.672 3.472 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.685 8.624 1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.390 9.134 2.958 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.534 7.299 4.014 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.882 9.005 3.821 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.174 9.154 6.105 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.781 9.229 7.188 1.00 0.00 H new ATOM 210 N ILE A 17 5.590 7.244 0.251 1.00 0.00 N ATOM 211 CA ILE A 17 4.594 7.425 -0.802 1.00 0.00 C ATOM 212 C ILE A 17 3.545 6.322 -0.768 1.00 0.00 C ATOM 213 O ILE A 17 2.343 6.600 -0.857 1.00 0.00 O ATOM 214 CB ILE A 17 5.252 7.477 -2.195 1.00 0.00 C ATOM 215 CG1 ILE A 17 6.158 8.707 -2.295 1.00 0.00 C ATOM 216 CG2 ILE A 17 4.195 7.484 -3.296 1.00 0.00 C ATOM 217 CD1 ILE A 17 5.547 9.869 -3.050 1.00 0.00 C ATOM 0 H ILE A 17 6.544 7.119 -0.087 1.00 0.00 H new ATOM 0 HA ILE A 17 4.102 8.379 -0.614 1.00 0.00 H new ATOM 0 HB ILE A 17 5.861 6.583 -2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.415 9.037 -1.289 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.089 8.420 -2.784 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.684 7.521 -4.270 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.592 6.579 -3.227 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.553 8.357 -3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.253 10.699 -3.075 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.315 9.559 -4.069 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.632 10.186 -2.550 1.00 0.00 H new ATOM 229 N LEU A 18 3.992 5.076 -0.606 1.00 0.00 N ATOM 230 CA LEU A 18 3.070 3.947 -0.531 1.00 0.00 C ATOM 231 C LEU A 18 2.156 4.060 0.699 1.00 0.00 C ATOM 232 O LEU A 18 1.188 3.309 0.828 1.00 0.00 O ATOM 233 CB LEU A 18 3.836 2.617 -0.527 1.00 0.00 C ATOM 234 CG LEU A 18 4.221 2.093 0.853 1.00 0.00 C ATOM 235 CD1 LEU A 18 3.200 1.077 1.343 1.00 0.00 C ATOM 236 CD2 LEU A 18 5.610 1.478 0.825 1.00 0.00 C ATOM 0 H LEU A 18 4.978 4.826 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 18 2.437 3.970 -1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.227 1.864 -1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.744 2.737 -1.119 1.00 0.00 H new ATOM 0 HG LEU A 18 4.232 2.934 1.546 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.492 0.715 2.329 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.219 1.548 1.405 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.157 0.240 0.647 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.865 1.110 1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.627 0.650 0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.336 2.232 0.520 1.00 0.00 H new ATOM 248 N LEU A 19 2.449 5.017 1.586 1.00 0.00 N ATOM 249 CA LEU A 19 1.628 5.234 2.773 1.00 0.00 C ATOM 250 C LEU A 19 1.148 6.690 2.856 1.00 0.00 C ATOM 251 O LEU A 19 0.524 7.087 3.842 1.00 0.00 O ATOM 252 CB LEU A 19 2.384 4.832 4.047 1.00 0.00 C ATOM 253 CG LEU A 19 3.714 5.547 4.277 1.00 0.00 C ATOM 254 CD1 LEU A 19 3.508 6.840 5.051 1.00 0.00 C ATOM 255 CD2 LEU A 19 4.685 4.640 5.015 1.00 0.00 C ATOM 0 H LEU A 19 3.245 5.649 1.502 1.00 0.00 H new ATOM 0 HA LEU A 19 0.748 4.596 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.738 5.018 4.905 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.570 3.758 4.015 1.00 0.00 H new ATOM 0 HG LEU A 19 4.138 5.795 3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.469 7.331 5.202 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.848 7.500 4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.058 6.617 6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.627 5.165 5.170 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.261 4.362 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.864 3.741 4.425 1.00 0.00 H new ATOM 267 N GLU A 20 1.435 7.479 1.816 1.00 0.00 N ATOM 268 CA GLU A 20 1.025 8.870 1.766 1.00 0.00 C ATOM 269 C GLU A 20 -0.069 9.062 0.726 1.00 0.00 C ATOM 270 O GLU A 20 -1.161 9.538 1.038 1.00 0.00 O ATOM 271 CB GLU A 20 2.224 9.751 1.434 1.00 0.00 C ATOM 272 CG GLU A 20 3.069 10.093 2.645 1.00 0.00 C ATOM 273 CD GLU A 20 3.173 11.584 2.888 1.00 0.00 C ATOM 274 OE1 GLU A 20 4.027 12.231 2.248 1.00 0.00 O ATOM 275 OE2 GLU A 20 2.396 12.103 3.714 1.00 0.00 O ATOM 0 H GLU A 20 1.954 7.167 0.995 1.00 0.00 H new ATOM 0 HA GLU A 20 0.631 9.156 2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.846 9.243 0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.872 10.674 0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.642 9.615 3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.069 9.681 2.512 1.00 0.00 H new ATOM 282 N GLN A 21 0.221 8.660 -0.509 1.00 0.00 N ATOM 283 CA GLN A 21 -0.755 8.769 -1.588 1.00 0.00 C ATOM 284 C GLN A 21 -1.576 7.493 -1.715 1.00 0.00 C ATOM 285 O GLN A 21 -2.541 7.432 -2.481 1.00 0.00 O ATOM 286 CB GLN A 21 -0.065 9.113 -2.912 1.00 0.00 C ATOM 287 CG GLN A 21 0.659 7.938 -3.559 1.00 0.00 C ATOM 288 CD GLN A 21 0.496 7.910 -5.067 1.00 0.00 C ATOM 289 OE1 GLN A 21 -0.526 7.467 -5.583 1.00 0.00 O ATOM 290 NE2 GLN A 21 1.505 8.388 -5.781 1.00 0.00 N ATOM 0 H GLN A 21 1.117 8.259 -0.785 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.439 9.581 -1.343 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.810 9.495 -3.609 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.651 9.916 -2.738 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.720 7.990 -3.313 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.279 7.007 -3.139 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.337 8.747 -5.312 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.450 8.397 -6.799 1.00 0.00 H new ATOM 299 N ALA A 22 -1.212 6.491 -0.924 1.00 0.00 N ATOM 300 CA ALA A 22 -1.935 5.234 -0.913 1.00 0.00 C ATOM 301 C ALA A 22 -3.028 5.258 0.154 1.00 0.00 C ATOM 302 O ALA A 22 -3.872 4.372 0.196 1.00 0.00 O ATOM 303 CB ALA A 22 -0.989 4.067 -0.686 1.00 0.00 C ATOM 0 H ALA A 22 -0.419 6.529 -0.283 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.405 5.101 -1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.555 3.135 -0.682 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.248 4.038 -1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.484 4.189 0.272 1.00 0.00 H new ATOM 309 N ARG A 23 -3.027 6.288 1.009 1.00 0.00 N ATOM 310 CA ARG A 23 -4.043 6.406 2.051 1.00 0.00 C ATOM 311 C ARG A 23 -5.435 6.413 1.430 1.00 0.00 C ATOM 312 O ARG A 23 -6.236 5.514 1.677 1.00 0.00 O ATOM 313 CB ARG A 23 -3.817 7.674 2.881 1.00 0.00 C ATOM 314 CG ARG A 23 -2.533 7.646 3.697 1.00 0.00 C ATOM 315 CD ARG A 23 -2.501 6.462 4.650 1.00 0.00 C ATOM 316 NE ARG A 23 -1.203 6.340 5.316 1.00 0.00 N ATOM 317 CZ ARG A 23 -0.998 5.699 6.461 1.00 0.00 C ATOM 318 NH1 ARG A 23 -1.988 5.061 7.058 1.00 0.00 N ATOM 319 NH2 ARG A 23 0.208 5.682 6.996 1.00 0.00 N ATOM 0 H ARG A 23 -2.340 7.042 0.997 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.963 5.545 2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.795 8.536 2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.663 7.813 3.554 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.676 7.597 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.441 8.573 4.264 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.285 6.576 5.399 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.716 5.546 4.100 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.398 6.779 4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.918 5.058 6.640 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.822 4.571 7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.979 6.160 6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.369 5.191 7.875 1.00 0.00 H new ATOM 333 N ALA A 24 -5.706 7.413 0.596 1.00 0.00 N ATOM 334 CA ALA A 24 -6.995 7.513 -0.082 1.00 0.00 C ATOM 335 C ALA A 24 -7.106 6.502 -1.230 1.00 0.00 C ATOM 336 O ALA A 24 -8.187 6.304 -1.787 1.00 0.00 O ATOM 337 CB ALA A 24 -7.223 8.934 -0.580 1.00 0.00 C ATOM 0 H ALA A 24 -5.052 8.164 0.374 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.775 7.270 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.188 8.993 -1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.212 9.622 0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.432 9.206 -1.279 1.00 0.00 H new ATOM 343 N ARG A 25 -5.986 5.859 -1.572 1.00 0.00 N ATOM 344 CA ARG A 25 -5.962 4.865 -2.633 1.00 0.00 C ATOM 345 C ARG A 25 -6.266 3.483 -2.064 1.00 0.00 C ATOM 346 O ARG A 25 -7.114 2.757 -2.576 1.00 0.00 O ATOM 347 CB ARG A 25 -4.593 4.883 -3.311 1.00 0.00 C ATOM 348 CG ARG A 25 -4.633 5.313 -4.768 1.00 0.00 C ATOM 349 CD ARG A 25 -4.489 6.821 -4.899 1.00 0.00 C ATOM 350 NE ARG A 25 -5.594 7.528 -4.236 1.00 0.00 N ATOM 351 CZ ARG A 25 -6.521 8.249 -4.860 1.00 0.00 C ATOM 352 NH1 ARG A 25 -6.474 8.437 -6.166 1.00 0.00 N ATOM 353 NH2 ARG A 25 -7.499 8.793 -4.164 1.00 0.00 N ATOM 0 H ARG A 25 -5.083 6.015 -1.123 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.726 5.102 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.935 5.556 -2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.154 3.887 -3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.832 4.819 -5.318 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.573 4.994 -5.219 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.541 7.136 -4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.462 7.095 -5.954 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.654 7.460 -3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.718 8.026 -6.714 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.194 8.993 -6.627 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.541 8.660 -3.154 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.214 9.347 -4.636 1.00 0.00 H new ATOM 367 N ALA A 26 -5.582 3.150 -0.980 1.00 0.00 N ATOM 368 CA ALA A 26 -5.776 1.881 -0.300 1.00 0.00 C ATOM 369 C ALA A 26 -7.030 1.921 0.569 1.00 0.00 C ATOM 370 O ALA A 26 -7.600 0.880 0.878 1.00 0.00 O ATOM 371 CB ALA A 26 -4.551 1.534 0.535 1.00 0.00 C ATOM 0 H ALA A 26 -4.879 3.751 -0.549 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.911 1.103 -1.052 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.712 0.581 1.038 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.678 1.459 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.385 2.313 1.279 1.00 0.00 H new ATOM 377 N ALA A 27 -7.482 3.125 0.945 1.00 0.00 N ATOM 378 CA ALA A 27 -8.684 3.256 1.755 1.00 0.00 C ATOM 379 C ALA A 27 -9.890 2.701 1.011 1.00 0.00 C ATOM 380 O ALA A 27 -10.792 2.123 1.616 1.00 0.00 O ATOM 381 CB ALA A 27 -8.915 4.708 2.154 1.00 0.00 C ATOM 0 H ALA A 27 -7.034 4.008 0.701 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.546 2.676 2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.819 4.780 2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.063 5.067 2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.029 5.318 1.258 1.00 0.00 H new ATOM 387 N ARG A 28 -9.884 2.851 -0.312 1.00 0.00 N ATOM 388 CA ARG A 28 -10.973 2.329 -1.136 1.00 0.00 C ATOM 389 C ARG A 28 -10.757 0.854 -1.462 1.00 0.00 C ATOM 390 O ARG A 28 -11.670 0.171 -1.928 1.00 0.00 O ATOM 391 CB ARG A 28 -11.126 3.125 -2.435 1.00 0.00 C ATOM 392 CG ARG A 28 -9.815 3.474 -3.126 1.00 0.00 C ATOM 393 CD ARG A 28 -10.061 4.330 -4.353 1.00 0.00 C ATOM 394 NE ARG A 28 -10.916 5.471 -4.030 1.00 0.00 N ATOM 395 CZ ARG A 28 -11.948 5.879 -4.761 1.00 0.00 C ATOM 396 NH1 ARG A 28 -12.241 5.295 -5.907 1.00 0.00 N ATOM 397 NH2 ARG A 28 -12.685 6.889 -4.345 1.00 0.00 N ATOM 0 H ARG A 28 -9.146 3.325 -0.832 1.00 0.00 H new ATOM 0 HA ARG A 28 -11.889 2.434 -0.555 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.744 2.551 -3.126 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.664 4.048 -2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.164 4.005 -2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.296 2.560 -3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.110 4.684 -4.751 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.529 3.729 -5.133 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.705 5.993 -3.180 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.672 4.518 -6.244 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.037 5.620 -6.456 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.462 7.354 -3.465 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.478 7.205 -4.903 1.00 0.00 H new ATOM 411 N GLU A 29 -9.550 0.362 -1.209 1.00 0.00 N ATOM 412 CA GLU A 29 -9.227 -1.032 -1.475 1.00 0.00 C ATOM 413 C GLU A 29 -9.273 -1.854 -0.197 1.00 0.00 C ATOM 414 O GLU A 29 -9.738 -2.992 -0.202 1.00 0.00 O ATOM 415 CB GLU A 29 -7.860 -1.137 -2.137 1.00 0.00 C ATOM 416 CG GLU A 29 -7.947 -1.355 -3.640 1.00 0.00 C ATOM 417 CD GLU A 29 -7.439 -2.716 -4.071 1.00 0.00 C ATOM 418 OE1 GLU A 29 -6.207 -2.911 -4.093 1.00 0.00 O ATOM 419 OE2 GLU A 29 -8.278 -3.586 -4.386 1.00 0.00 O ATOM 0 H GLU A 29 -8.781 0.908 -0.821 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.975 -1.435 -2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.295 -0.226 -1.939 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.306 -1.961 -1.687 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.983 -1.242 -3.959 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.372 -0.581 -4.148 1.00 0.00 H new ATOM 426 N GLN A 30 -8.811 -1.263 0.900 1.00 0.00 N ATOM 427 CA GLN A 30 -8.814 -1.922 2.200 1.00 0.00 C ATOM 428 C GLN A 30 -10.196 -2.491 2.509 1.00 0.00 C ATOM 429 O GLN A 30 -10.322 -3.590 3.049 1.00 0.00 O ATOM 430 CB GLN A 30 -8.393 -0.929 3.285 1.00 0.00 C ATOM 431 CG GLN A 30 -6.955 -1.108 3.743 1.00 0.00 C ATOM 432 CD GLN A 30 -6.821 -1.136 5.250 1.00 0.00 C ATOM 433 OE1 GLN A 30 -6.361 -2.118 5.824 1.00 0.00 O ATOM 434 NE2 GLN A 30 -7.220 -0.055 5.902 1.00 0.00 N ATOM 0 H GLN A 30 -8.426 -0.319 0.913 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.102 -2.747 2.178 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.523 0.086 2.908 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.056 -1.038 4.143 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.559 -2.036 3.330 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.347 -0.296 3.343 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.597 0.741 5.387 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.150 -0.018 6.919 1.00 0.00 H new ATOM 443 N ALA A 31 -11.225 -1.739 2.132 1.00 0.00 N ATOM 444 CA ALA A 31 -12.609 -2.160 2.335 1.00 0.00 C ATOM 445 C ALA A 31 -13.064 -3.080 1.205 1.00 0.00 C ATOM 446 O ALA A 31 -13.824 -4.029 1.422 1.00 0.00 O ATOM 447 CB ALA A 31 -13.522 -0.946 2.445 1.00 0.00 C ATOM 0 H ALA A 31 -11.126 -0.829 1.681 1.00 0.00 H new ATOM 0 HA ALA A 31 -12.667 -2.719 3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.550 -1.276 2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.210 -0.332 3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.460 -0.360 1.528 1.00 0.00 H new ATOM 453 N THR A 32 -12.566 -2.803 0.006 1.00 0.00 N ATOM 454 CA THR A 32 -12.885 -3.601 -1.175 1.00 0.00 C ATOM 455 C THR A 32 -12.298 -4.997 -1.033 1.00 0.00 C ATOM 456 O THR A 32 -12.995 -5.995 -1.216 1.00 0.00 O ATOM 457 CB THR A 32 -12.350 -2.915 -2.440 1.00 0.00 C ATOM 458 OG1 THR A 32 -12.988 -1.667 -2.635 1.00 0.00 O ATOM 459 CG2 THR A 32 -12.554 -3.722 -3.703 1.00 0.00 C ATOM 0 H THR A 32 -11.933 -2.024 -0.176 1.00 0.00 H new ATOM 0 HA THR A 32 -13.968 -3.687 -1.264 1.00 0.00 H new ATOM 0 HB THR A 32 -11.279 -2.802 -2.269 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.572 -0.993 -2.058 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.151 -3.173 -4.554 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.039 -4.678 -3.611 1.00 0.00 H new ATOM 0 HG23 THR A 32 -13.619 -3.897 -3.855 1.00 0.00 H new ATOM 467 N THR A 33 -11.018 -5.063 -0.670 1.00 0.00 N ATOM 468 CA THR A 33 -10.345 -6.346 -0.469 1.00 0.00 C ATOM 469 C THR A 33 -10.983 -7.093 0.701 1.00 0.00 C ATOM 470 O THR A 33 -11.230 -8.294 0.614 1.00 0.00 O ATOM 471 CB THR A 33 -8.841 -6.154 -0.232 1.00 0.00 C ATOM 472 OG1 THR A 33 -8.162 -7.396 -0.309 1.00 0.00 O ATOM 473 CG2 THR A 33 -8.500 -5.528 1.106 1.00 0.00 C ATOM 0 H THR A 33 -10.428 -4.247 -0.509 1.00 0.00 H new ATOM 0 HA THR A 33 -10.463 -6.940 -1.375 1.00 0.00 H new ATOM 0 HB THR A 33 -8.519 -5.469 -1.017 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.204 -7.255 -0.157 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.418 -5.427 1.195 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.964 -4.544 1.176 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.873 -6.163 1.910 1.00 0.00 H new ATOM 481 N ASN A 34 -11.282 -6.364 1.782 1.00 0.00 N ATOM 482 CA ASN A 34 -11.921 -6.950 2.949 1.00 0.00 C ATOM 483 C ASN A 34 -13.235 -7.609 2.537 1.00 0.00 C ATOM 484 O ASN A 34 -13.451 -8.799 2.785 1.00 0.00 O ATOM 485 CB ASN A 34 -12.165 -5.868 3.998 1.00 0.00 C ATOM 486 CG ASN A 34 -11.533 -6.195 5.334 1.00 0.00 C ATOM 487 OD1 ASN A 34 -12.075 -6.965 6.121 1.00 0.00 O ATOM 488 ND2 ASN A 34 -10.374 -5.607 5.595 1.00 0.00 N ATOM 0 H ASN A 34 -11.088 -5.366 1.866 1.00 0.00 H new ATOM 0 HA ASN A 34 -11.271 -7.711 3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.768 -4.920 3.635 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -13.238 -5.733 4.132 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.898 -5.788 6.479 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.958 -4.973 4.912 1.00 0.00 H new ATOM 495 N ALA A 35 -14.096 -6.836 1.869 1.00 0.00 N ATOM 496 CA ALA A 35 -15.366 -7.354 1.383 1.00 0.00 C ATOM 497 C ALA A 35 -15.125 -8.504 0.416 1.00 0.00 C ATOM 498 O ALA A 35 -15.832 -9.503 0.444 1.00 0.00 O ATOM 499 CB ALA A 35 -16.183 -6.249 0.726 1.00 0.00 C ATOM 0 H ALA A 35 -13.932 -5.852 1.656 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.938 -7.731 2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -17.128 -6.658 0.370 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -16.380 -5.461 1.453 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -15.626 -5.836 -0.115 1.00 0.00 H new ATOM 505 N ARG A 36 -14.098 -8.368 -0.413 1.00 0.00 N ATOM 506 CA ARG A 36 -13.732 -9.403 -1.366 1.00 0.00 C ATOM 507 C ARG A 36 -13.376 -10.700 -0.642 1.00 0.00 C ATOM 508 O ARG A 36 -13.659 -11.793 -1.126 1.00 0.00 O ATOM 509 CB ARG A 36 -12.547 -8.921 -2.198 1.00 0.00 C ATOM 510 CG ARG A 36 -12.939 -8.088 -3.399 1.00 0.00 C ATOM 511 CD ARG A 36 -13.090 -8.931 -4.645 1.00 0.00 C ATOM 512 NE ARG A 36 -13.574 -8.125 -5.759 1.00 0.00 N ATOM 513 CZ ARG A 36 -12.799 -7.571 -6.687 1.00 0.00 C ATOM 514 NH1 ARG A 36 -11.488 -7.714 -6.642 1.00 0.00 N ATOM 515 NH2 ARG A 36 -13.340 -6.852 -7.651 1.00 0.00 N ATOM 0 H ARG A 36 -13.500 -7.542 -0.443 1.00 0.00 H new ATOM 0 HA ARG A 36 -14.581 -9.603 -2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.884 -8.334 -1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.979 -9.787 -2.538 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.877 -7.573 -3.193 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.185 -7.320 -3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.131 -9.380 -4.904 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.784 -9.750 -4.454 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.580 -7.975 -5.832 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.059 -8.254 -5.890 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.903 -7.285 -7.359 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.351 -6.722 -7.684 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.747 -6.426 -8.364 1.00 0.00 H new ATOM 529 N ILE A 37 -12.760 -10.570 0.526 1.00 0.00 N ATOM 530 CA ILE A 37 -12.384 -11.735 1.320 1.00 0.00 C ATOM 531 C ILE A 37 -13.626 -12.460 1.834 1.00 0.00 C ATOM 532 O ILE A 37 -13.701 -13.689 1.784 1.00 0.00 O ATOM 533 CB ILE A 37 -11.480 -11.352 2.514 1.00 0.00 C ATOM 534 CG1 ILE A 37 -10.142 -10.805 2.014 1.00 0.00 C ATOM 535 CG2 ILE A 37 -11.255 -12.550 3.428 1.00 0.00 C ATOM 536 CD1 ILE A 37 -9.199 -10.392 3.125 1.00 0.00 C ATOM 0 H ILE A 37 -12.510 -9.674 0.944 1.00 0.00 H new ATOM 0 HA ILE A 37 -11.820 -12.398 0.664 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.983 -10.574 3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.656 -11.564 1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.329 -9.946 1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.616 -12.257 4.261 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.213 -12.900 3.811 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.774 -13.351 2.866 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.272 -10.015 2.694 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.664 -9.610 3.726 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.981 -11.253 3.756 1.00 0.00 H new ATOM 548 N LEU A 38 -14.598 -11.693 2.322 1.00 0.00 N ATOM 549 CA LEU A 38 -15.841 -12.266 2.841 1.00 0.00 C ATOM 550 C LEU A 38 -16.914 -12.412 1.750 1.00 0.00 C ATOM 551 O LEU A 38 -17.949 -13.038 1.983 1.00 0.00 O ATOM 552 CB LEU A 38 -16.375 -11.413 3.998 1.00 0.00 C ATOM 553 CG LEU A 38 -17.001 -10.076 3.595 1.00 0.00 C ATOM 554 CD1 LEU A 38 -18.501 -10.098 3.832 1.00 0.00 C ATOM 555 CD2 LEU A 38 -16.360 -8.934 4.366 1.00 0.00 C ATOM 0 H LEU A 38 -14.551 -10.675 2.370 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.610 -13.267 3.205 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -17.120 -11.994 4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.556 -11.217 4.690 1.00 0.00 H new ATOM 0 HG LEU A 38 -16.821 -9.919 2.531 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -18.930 -9.139 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -18.952 -10.893 3.238 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -18.700 -10.278 4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -16.817 -7.991 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.510 -9.087 5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -15.292 -8.904 4.150 1.00 0.00 H new ATOM 567 N ALA A 39 -16.673 -11.834 0.566 1.00 0.00 N ATOM 568 CA ALA A 39 -17.629 -11.910 -0.531 1.00 0.00 C ATOM 569 C ALA A 39 -16.935 -11.729 -1.885 1.00 0.00 C ATOM 570 O ALA A 39 -17.274 -10.836 -2.662 1.00 0.00 O ATOM 571 CB ALA A 39 -18.732 -10.878 -0.338 1.00 0.00 C ATOM 0 H ALA A 39 -15.824 -11.311 0.350 1.00 0.00 H new ATOM 0 HA ALA A 39 -18.079 -12.903 -0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.441 -10.944 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.250 -11.071 0.601 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.296 -9.879 -0.313 1.00 0.00 H new ATOM 577 N ARG A 40 -15.946 -12.580 -2.142 1.00 0.00 N ATOM 578 CA ARG A 40 -15.171 -12.535 -3.383 1.00 0.00 C ATOM 579 C ARG A 40 -16.067 -12.508 -4.624 1.00 0.00 C ATOM 580 O ARG A 40 -15.758 -11.831 -5.608 1.00 0.00 O ATOM 581 CB ARG A 40 -14.215 -13.729 -3.444 1.00 0.00 C ATOM 582 CG ARG A 40 -13.109 -13.577 -4.478 1.00 0.00 C ATOM 583 CD ARG A 40 -11.791 -13.181 -3.830 1.00 0.00 C ATOM 584 NE ARG A 40 -11.181 -14.302 -3.106 1.00 0.00 N ATOM 585 CZ ARG A 40 -9.874 -14.482 -2.955 1.00 0.00 C ATOM 586 NH1 ARG A 40 -9.012 -13.612 -3.447 1.00 0.00 N ATOM 587 NH2 ARG A 40 -9.429 -15.537 -2.303 1.00 0.00 N ATOM 0 H ARG A 40 -15.658 -13.319 -1.500 1.00 0.00 H new ATOM 0 HA ARG A 40 -14.598 -11.608 -3.380 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -13.764 -13.872 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -14.787 -14.630 -3.667 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.983 -14.515 -5.018 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -13.396 -12.823 -5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -11.102 -12.825 -4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -11.959 -12.352 -3.142 1.00 0.00 H new ATOM 0 HE ARG A 40 -11.805 -14.992 -2.689 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.347 -12.790 -3.950 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.010 -13.761 -3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.088 -16.213 -1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.426 -15.678 -2.185 1.00 0.00 H new ATOM 601 N VAL A 41 -17.170 -13.242 -4.565 1.00 0.00 N ATOM 602 CA VAL A 41 -18.122 -13.312 -5.673 1.00 0.00 C ATOM 603 C VAL A 41 -19.536 -13.618 -5.165 1.00 0.00 C ATOM 604 O VAL A 41 -19.660 -14.139 -4.033 1.00 0.00 O ATOM 605 CB VAL A 41 -17.693 -14.373 -6.716 1.00 0.00 C ATOM 606 CG1 VAL A 41 -18.184 -15.762 -6.329 1.00 0.00 C ATOM 607 CG2 VAL A 41 -18.199 -13.995 -8.100 1.00 0.00 C ATOM 608 OXT VAL A 41 -20.506 -13.329 -5.901 1.00 0.00 O ATOM 0 H VAL A 41 -17.432 -13.803 -3.755 1.00 0.00 H new ATOM 0 HA VAL A 41 -18.129 -12.336 -6.158 1.00 0.00 H new ATOM 0 HB VAL A 41 -16.603 -14.398 -6.737 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -17.866 -16.483 -7.082 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -17.766 -16.039 -5.361 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -19.272 -15.759 -6.266 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -17.888 -14.752 -8.820 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -19.287 -13.933 -8.085 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -17.785 -13.029 -8.388 1.00 0.00 H new TER 618 VAL A 41