USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 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 5 GLN :FLIP amide:sc= -0.0852 F(o=-1,f=-0.085) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00284 USER MOD Single : A 9 SER OG : rot 180:sc= -0.697 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.909 F(o=-4.8!,f=-0.91) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.68 F(o=-3,f=-1.7) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0599 K(o=-0.06,f=-1.6!) USER MOD Single : B 24 ASN : amide:sc= -0.101 K(o=-0.1,f=-0.81) USER MOD Single : B 25 GLN : amide:sc= -0.453 X(o=-0.45,f=0) USER MOD Single : B 26 HIS : no HD1:sc= -10.5! C(o=-10!,f=-14!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot -140:sc= -0.396 USER MOD Single : B 47 TYR OH : rot 180:sc= -0.479 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.614 2.703 0.423 1.00 0.00 N ATOM 11 CA ILE A 2 -5.167 2.936 0.166 1.00 0.00 C ATOM 12 C ILE A 2 -5.007 4.053 -0.863 1.00 0.00 C ATOM 13 O ILE A 2 -4.067 4.822 -0.825 1.00 0.00 O ATOM 14 CB ILE A 2 -4.533 1.643 -0.365 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.034 1.873 -0.608 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.212 1.224 -1.677 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.315 0.547 -0.928 1.00 0.00 C ATOM 0 HA ILE A 2 -4.670 3.228 1.091 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.666 0.850 0.370 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.899 2.572 -1.433 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.585 2.330 0.274 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.755 0.306 -2.046 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.274 1.055 -1.499 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.089 2.013 -2.418 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.255 0.739 -1.096 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.431 -0.141 -0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.750 0.104 -1.824 1.00 0.00 H new ATOM 29 N VAL A 3 -5.921 4.140 -1.781 1.00 0.00 N ATOM 30 CA VAL A 3 -5.847 5.190 -2.824 1.00 0.00 C ATOM 31 C VAL A 3 -5.760 6.563 -2.172 1.00 0.00 C ATOM 32 O VAL A 3 -5.051 7.436 -2.627 1.00 0.00 O ATOM 33 CB VAL A 3 -7.116 5.120 -3.665 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.923 5.940 -4.928 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.402 3.665 -4.034 1.00 0.00 C ATOM 0 H VAL A 3 -6.727 3.519 -1.853 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.965 5.033 -3.444 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.957 5.518 -3.097 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.828 5.894 -5.534 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.718 6.977 -4.661 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.084 5.539 -5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.310 3.614 -4.636 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.565 3.263 -4.605 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.536 3.079 -3.125 1.00 0.00 H new ATOM 45 N GLU A 4 -6.491 6.764 -1.122 1.00 0.00 N ATOM 46 CA GLU A 4 -6.473 8.092 -0.450 1.00 0.00 C ATOM 47 C GLU A 4 -5.167 8.278 0.326 1.00 0.00 C ATOM 48 O GLU A 4 -4.785 9.381 0.653 1.00 0.00 O ATOM 49 CB GLU A 4 -7.664 8.193 0.507 1.00 0.00 C ATOM 50 CG GLU A 4 -8.904 7.592 -0.162 1.00 0.00 C ATOM 51 CD GLU A 4 -10.164 8.058 0.571 1.00 0.00 C ATOM 52 OE1 GLU A 4 -10.603 7.351 1.463 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.670 9.114 0.226 1.00 0.00 O ATOM 0 H GLU A 4 -7.103 6.068 -0.695 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.543 8.874 -1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.445 7.665 1.435 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.847 9.235 0.769 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.947 7.895 -1.208 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.845 6.504 -0.148 1.00 0.00 H new ATOM 60 N GLN A 5 -4.486 7.211 0.640 1.00 0.00 N ATOM 61 CA GLN A 5 -3.212 7.339 1.411 1.00 0.00 C ATOM 62 C GLN A 5 -2.013 7.464 0.461 1.00 0.00 C ATOM 63 O GLN A 5 -1.067 8.174 0.738 1.00 0.00 O ATOM 64 CB GLN A 5 -3.030 6.095 2.289 1.00 0.00 C ATOM 65 CG GLN A 5 -1.965 6.365 3.361 1.00 0.00 C ATOM 66 CD GLN A 5 -2.582 7.146 4.512 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.751 6.796 4.941 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -1.995 8.080 5.022 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.754 6.257 0.398 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.264 8.235 2.029 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.976 5.831 2.762 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.733 5.245 1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.556 5.423 3.726 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.136 6.927 2.931 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.073 8.351 4.679 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.424 8.592 5.793 1.00 0.00 H new ATOM 77 N CYS A 6 -2.022 6.751 -0.637 1.00 0.00 N ATOM 78 CA CYS A 6 -0.867 6.793 -1.577 1.00 0.00 C ATOM 79 C CYS A 6 -1.102 7.778 -2.730 1.00 0.00 C ATOM 80 O CYS A 6 -0.161 8.271 -3.321 1.00 0.00 O ATOM 81 CB CYS A 6 -0.677 5.391 -2.132 1.00 0.00 C ATOM 82 SG CYS A 6 -0.877 4.200 -0.786 1.00 0.00 S ATOM 0 H CYS A 6 -2.786 6.138 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 6 0.019 7.134 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.404 5.195 -2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.312 5.293 -2.579 1.00 0.00 H new ATOM 87 N CYS A 7 -2.327 8.080 -3.065 1.00 0.00 N ATOM 88 CA CYS A 7 -2.569 9.043 -4.188 1.00 0.00 C ATOM 89 C CYS A 7 -2.642 10.461 -3.628 1.00 0.00 C ATOM 90 O CYS A 7 -1.907 11.339 -4.035 1.00 0.00 O ATOM 91 CB CYS A 7 -3.882 8.693 -4.895 1.00 0.00 C ATOM 92 SG CYS A 7 -3.964 9.493 -6.529 1.00 0.00 S ATOM 0 H CYS A 7 -3.165 7.709 -2.618 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.752 8.979 -4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.963 7.612 -5.009 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.726 9.013 -4.285 1.00 0.00 H new ATOM 97 N THR A 8 -3.510 10.689 -2.686 1.00 0.00 N ATOM 98 CA THR A 8 -3.618 12.040 -2.089 1.00 0.00 C ATOM 99 C THR A 8 -2.324 12.345 -1.350 1.00 0.00 C ATOM 100 O THR A 8 -2.018 13.477 -1.032 1.00 0.00 O ATOM 101 CB THR A 8 -4.769 12.044 -1.087 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.895 11.386 -1.651 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.131 13.479 -0.746 1.00 0.00 C ATOM 0 H THR A 8 -4.151 9.993 -2.304 1.00 0.00 H new ATOM 0 HA THR A 8 -3.796 12.784 -2.865 1.00 0.00 H new ATOM 0 HB THR A 8 -4.467 11.520 -0.180 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.632 11.388 -1.005 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.953 13.487 -0.030 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.266 13.979 -0.310 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.434 14.003 -1.652 1.00 0.00 H new ATOM 111 N SER A 9 -1.579 11.324 -1.050 1.00 0.00 N ATOM 112 CA SER A 9 -0.315 11.508 -0.301 1.00 0.00 C ATOM 113 C SER A 9 0.627 10.345 -0.627 1.00 0.00 C ATOM 114 O SER A 9 0.250 9.411 -1.293 1.00 0.00 O ATOM 115 CB SER A 9 -0.658 11.516 1.188 1.00 0.00 C ATOM 116 OG SER A 9 -1.914 12.157 1.370 1.00 0.00 O ATOM 0 H SER A 9 -1.796 10.358 -1.296 1.00 0.00 H new ATOM 0 HA SER A 9 0.177 12.442 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.697 10.496 1.571 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.116 12.038 1.750 1.00 0.00 H new ATOM 0 HG SER A 9 -2.142 12.165 2.323 1.00 0.00 H new ATOM 122 N ILE A 10 1.847 10.389 -0.172 1.00 0.00 N ATOM 123 CA ILE A 10 2.795 9.271 -0.475 1.00 0.00 C ATOM 124 C ILE A 10 2.715 8.222 0.635 1.00 0.00 C ATOM 125 O ILE A 10 2.721 8.537 1.808 1.00 0.00 O ATOM 126 CB ILE A 10 4.209 9.842 -0.584 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.204 10.923 -1.662 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.210 8.747 -0.971 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.581 11.594 -1.768 1.00 0.00 C ATOM 0 H ILE A 10 2.232 11.145 0.394 1.00 0.00 H new ATOM 0 HA ILE A 10 2.532 8.793 -1.418 1.00 0.00 H new ATOM 0 HB ILE A 10 4.508 10.254 0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.934 10.484 -2.622 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.447 11.672 -1.429 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.209 9.176 -1.043 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.205 7.965 -0.212 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.928 8.320 -1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.554 12.361 -2.542 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.837 12.052 -0.813 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.331 10.846 -2.024 1.00 0.00 H new ATOM 141 N CYS A 11 2.625 6.971 0.265 1.00 0.00 N ATOM 142 CA CYS A 11 2.524 5.881 1.284 1.00 0.00 C ATOM 143 C CYS A 11 3.915 5.341 1.617 1.00 0.00 C ATOM 144 O CYS A 11 4.897 5.676 0.983 1.00 0.00 O ATOM 145 CB CYS A 11 1.678 4.731 0.717 1.00 0.00 C ATOM 146 SG CYS A 11 -0.079 5.145 0.812 1.00 0.00 S ATOM 0 H CYS A 11 2.617 6.655 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 11 2.062 6.285 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.959 4.539 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.874 3.816 1.275 1.00 0.00 H new ATOM 151 N SER A 12 3.986 4.480 2.600 1.00 0.00 N ATOM 152 CA SER A 12 5.286 3.859 2.996 1.00 0.00 C ATOM 153 C SER A 12 5.168 2.350 2.797 1.00 0.00 C ATOM 154 O SER A 12 4.112 1.776 2.973 1.00 0.00 O ATOM 155 CB SER A 12 5.575 4.159 4.467 1.00 0.00 C ATOM 156 OG SER A 12 5.938 5.527 4.605 1.00 0.00 O ATOM 0 H SER A 12 3.185 4.176 3.154 1.00 0.00 H new ATOM 0 HA SER A 12 6.097 4.262 2.390 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.696 3.941 5.074 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.379 3.519 4.829 1.00 0.00 H new ATOM 0 HG SER A 12 6.122 5.723 5.547 1.00 0.00 H new ATOM 162 N LEU A 13 6.235 1.708 2.420 1.00 0.00 N ATOM 163 CA LEU A 13 6.194 0.238 2.193 1.00 0.00 C ATOM 164 C LEU A 13 5.411 -0.448 3.319 1.00 0.00 C ATOM 165 O LEU A 13 4.730 -1.426 3.104 1.00 0.00 O ATOM 166 CB LEU A 13 7.647 -0.282 2.164 1.00 0.00 C ATOM 167 CG LEU A 13 7.812 -1.408 1.131 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.565 -0.876 -0.298 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.235 -1.969 1.246 1.00 0.00 C ATOM 0 H LEU A 13 7.143 2.143 2.258 1.00 0.00 H new ATOM 0 HA LEU A 13 5.696 0.017 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.325 0.537 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.925 -0.648 3.152 1.00 0.00 H new ATOM 0 HG LEU A 13 7.083 -2.194 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.687 -1.688 -1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.553 -0.478 -0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.281 -0.085 -0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.370 -2.770 0.519 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.956 -1.175 1.049 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.392 -2.361 2.251 1.00 0.00 H new ATOM 181 N TYR A 14 5.496 0.051 4.518 1.00 0.00 N ATOM 182 CA TYR A 14 4.746 -0.604 5.626 1.00 0.00 C ATOM 183 C TYR A 14 3.245 -0.506 5.336 1.00 0.00 C ATOM 184 O TYR A 14 2.485 -1.403 5.640 1.00 0.00 O ATOM 185 CB TYR A 14 5.116 0.069 6.973 1.00 0.00 C ATOM 186 CG TYR A 14 3.952 0.859 7.538 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.972 2.250 7.505 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.865 0.188 8.098 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.903 2.982 8.035 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.792 0.912 8.627 1.00 0.00 C ATOM 191 CZ TYR A 14 1.811 2.311 8.598 1.00 0.00 C ATOM 192 OH TYR A 14 0.755 3.029 9.123 1.00 0.00 O ATOM 0 H TYR A 14 6.043 0.872 4.778 1.00 0.00 H new ATOM 0 HA TYR A 14 5.013 -1.658 5.698 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.422 -0.693 7.690 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.970 0.731 6.828 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.815 2.766 7.069 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.852 -0.892 8.123 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.921 4.062 8.010 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.949 0.392 9.058 1.00 0.00 H new ATOM 0 HH TYR A 14 0.080 2.410 9.472 1.00 0.00 H new ATOM 202 N GLN A 15 2.816 0.577 4.751 1.00 0.00 N ATOM 203 CA GLN A 15 1.374 0.725 4.444 1.00 0.00 C ATOM 204 C GLN A 15 1.053 -0.127 3.221 1.00 0.00 C ATOM 205 O GLN A 15 0.003 -0.719 3.121 1.00 0.00 O ATOM 206 CB GLN A 15 1.055 2.190 4.136 1.00 0.00 C ATOM 207 CG GLN A 15 1.599 3.086 5.246 1.00 0.00 C ATOM 208 CD GLN A 15 1.401 4.547 4.851 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.862 4.823 3.697 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.739 5.444 5.597 1.00 0.00 N flip ATOM 0 H GLN A 15 3.404 1.363 4.474 1.00 0.00 H new ATOM 0 HA GLN A 15 0.779 0.405 5.299 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.495 2.474 3.180 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.023 2.325 4.044 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.084 2.877 6.184 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.657 2.881 5.410 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.161 5.225 6.500 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.601 6.416 5.321 1.00 0.00 H new ATOM 219 N LEU A 16 1.962 -0.186 2.289 1.00 0.00 N ATOM 220 CA LEU A 16 1.738 -0.991 1.063 1.00 0.00 C ATOM 221 C LEU A 16 1.763 -2.478 1.424 1.00 0.00 C ATOM 222 O LEU A 16 0.869 -3.227 1.083 1.00 0.00 O ATOM 223 CB LEU A 16 2.871 -0.664 0.073 1.00 0.00 C ATOM 224 CG LEU A 16 2.399 -0.776 -1.386 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.222 0.181 -1.657 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.576 -0.443 -2.328 1.00 0.00 C ATOM 0 H LEU A 16 2.860 0.296 2.328 1.00 0.00 H new ATOM 0 HA LEU A 16 0.772 -0.759 0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.239 0.345 0.260 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.707 -1.344 0.239 1.00 0.00 H new ATOM 0 HG LEU A 16 2.057 -1.795 -1.568 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.906 0.084 -2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.390 -0.070 -0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.537 1.207 -1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.246 -0.521 -3.364 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.922 0.572 -2.133 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.392 -1.144 -2.153 1.00 0.00 H new ATOM 238 N GLU A 17 2.780 -2.907 2.115 1.00 0.00 N ATOM 239 CA GLU A 17 2.859 -4.343 2.501 1.00 0.00 C ATOM 240 C GLU A 17 1.643 -4.676 3.361 1.00 0.00 C ATOM 241 O GLU A 17 1.207 -5.807 3.449 1.00 0.00 O ATOM 242 CB GLU A 17 4.132 -4.586 3.320 1.00 0.00 C ATOM 243 CG GLU A 17 5.370 -4.190 2.501 1.00 0.00 C ATOM 244 CD GLU A 17 6.533 -3.856 3.440 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.560 -4.504 3.332 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.376 -2.957 4.249 1.00 0.00 O ATOM 0 H GLU A 17 3.559 -2.328 2.429 1.00 0.00 H new ATOM 0 HA GLU A 17 2.880 -4.968 1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.096 -4.007 4.243 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.196 -5.636 3.605 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.652 -5.005 1.835 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.141 -3.330 1.872 1.00 0.00 H new ATOM 253 N ASN A 18 1.110 -3.681 4.004 1.00 0.00 N ATOM 254 CA ASN A 18 -0.073 -3.880 4.889 1.00 0.00 C ATOM 255 C ASN A 18 -1.286 -4.339 4.052 1.00 0.00 C ATOM 256 O ASN A 18 -2.098 -5.117 4.512 1.00 0.00 O ATOM 257 CB ASN A 18 -0.359 -2.538 5.603 1.00 0.00 C ATOM 258 CG ASN A 18 0.019 -2.603 7.075 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.635 -1.592 7.611 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -0.248 -3.581 7.745 1.00 0.00 N flip ATOM 0 H ASN A 18 1.448 -2.720 3.955 1.00 0.00 H new ATOM 0 HA ASN A 18 0.122 -4.654 5.631 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.200 -1.739 5.117 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.416 -2.291 5.508 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.732 -4.373 7.321 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.011 -3.610 8.731 1.00 0.00 H new ATOM 267 N TYR A 19 -1.416 -3.879 2.831 1.00 0.00 N ATOM 268 CA TYR A 19 -2.579 -4.316 1.991 1.00 0.00 C ATOM 269 C TYR A 19 -2.239 -5.643 1.319 1.00 0.00 C ATOM 270 O TYR A 19 -3.012 -6.183 0.553 1.00 0.00 O ATOM 271 CB TYR A 19 -2.882 -3.265 0.928 1.00 0.00 C ATOM 272 CG TYR A 19 -3.370 -2.005 1.603 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.693 -1.913 2.056 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.496 -0.933 1.779 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.136 -0.744 2.690 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.936 0.237 2.409 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.256 0.331 2.867 1.00 0.00 C ATOM 278 OH TYR A 19 -4.691 1.483 3.491 1.00 0.00 O ATOM 0 H TYR A 19 -0.774 -3.226 2.382 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.457 -4.438 2.625 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.988 -3.055 0.341 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.637 -3.637 0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.371 -2.742 1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.477 -1.006 1.428 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.155 -0.672 3.042 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.258 1.067 2.542 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.956 2.130 3.534 1.00 0.00 H new ATOM 288 N CYS A 20 -1.079 -6.172 1.604 1.00 0.00 N ATOM 289 CA CYS A 20 -0.663 -7.471 1.002 1.00 0.00 C ATOM 290 C CYS A 20 -0.741 -8.565 2.066 1.00 0.00 C ATOM 291 O CYS A 20 -0.491 -8.332 3.233 1.00 0.00 O ATOM 292 CB CYS A 20 0.771 -7.358 0.497 1.00 0.00 C ATOM 293 SG CYS A 20 1.389 -9.006 0.088 1.00 0.00 S ATOM 0 H CYS A 20 -0.395 -5.754 2.235 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.323 -7.719 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.810 -6.714 -0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.402 -6.898 1.258 1.00 0.00 H new ATOM 298 N ASN A 21 -1.084 -9.757 1.671 1.00 0.00 N ATOM 299 CA ASN A 21 -1.179 -10.870 2.645 1.00 0.00 C ATOM 300 C ASN A 21 0.196 -11.113 3.275 1.00 0.00 C ATOM 301 O ASN A 21 1.166 -10.590 2.751 1.00 0.00 O ATOM 302 CB ASN A 21 -1.642 -12.127 1.904 1.00 0.00 C ATOM 303 CG ASN A 21 -3.157 -12.072 1.688 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.807 -11.131 2.097 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.749 -13.049 1.057 1.00 0.00 N ATOM 306 OXT ASN A 21 0.254 -11.817 4.269 1.00 0.00 O ATOM 0 H ASN A 21 -1.304 -10.007 0.707 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.891 -10.623 3.433 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.131 -12.204 0.944 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.379 -13.016 2.477 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.758 -13.022 0.907 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.203 -13.839 0.714 1.00 0.00 H new ATOM 314 N PHE B 22 12.273 1.905 -0.530 1.00 0.00 N ATOM 315 CA PHE B 22 11.328 2.252 -1.629 1.00 0.00 C ATOM 316 C PHE B 22 11.301 3.775 -1.803 1.00 0.00 C ATOM 317 O PHE B 22 11.509 4.518 -0.864 1.00 0.00 O ATOM 318 CB PHE B 22 9.920 1.729 -1.271 1.00 0.00 C ATOM 319 CG PHE B 22 9.180 1.306 -2.524 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.316 2.200 -3.173 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.360 0.015 -3.033 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.635 1.799 -4.329 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.680 -0.384 -4.188 1.00 0.00 C ATOM 324 CZ PHE B 22 7.817 0.508 -4.836 1.00 0.00 C ATOM 0 HA PHE B 22 11.650 1.792 -2.563 1.00 0.00 H new ATOM 0 HB2 PHE B 22 10.002 0.885 -0.587 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.357 2.506 -0.753 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.176 3.197 -2.782 1.00 0.00 H new ATOM 0 HD2 PHE B 22 10.025 -0.674 -2.533 1.00 0.00 H new ATOM 0 HE1 PHE B 22 6.969 2.487 -4.829 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.821 -1.380 -4.580 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.292 0.199 -5.728 1.00 0.00 H new ATOM 336 N VAL B 23 11.047 4.246 -2.992 1.00 0.00 N ATOM 337 CA VAL B 23 11.011 5.719 -3.210 1.00 0.00 C ATOM 338 C VAL B 23 9.709 6.288 -2.652 1.00 0.00 C ATOM 339 O VAL B 23 8.720 5.594 -2.526 1.00 0.00 O ATOM 340 CB VAL B 23 11.089 6.028 -4.708 1.00 0.00 C ATOM 341 CG1 VAL B 23 9.808 5.548 -5.401 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.233 7.540 -4.901 1.00 0.00 C ATOM 0 H VAL B 23 10.864 3.678 -3.819 1.00 0.00 H new ATOM 0 HA VAL B 23 11.861 6.172 -2.700 1.00 0.00 H new ATOM 0 HB VAL B 23 11.948 5.516 -5.142 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.866 5.769 -6.467 1.00 0.00 H new ATOM 0 HG12 VAL B 23 9.698 4.473 -5.259 1.00 0.00 H new ATOM 0 HG13 VAL B 23 8.948 6.060 -4.971 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.289 7.767 -5.966 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.371 8.046 -4.467 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.142 7.885 -4.408 1.00 0.00 H new ATOM 352 N ASN B 24 9.701 7.556 -2.333 1.00 0.00 N ATOM 353 CA ASN B 24 8.463 8.201 -1.797 1.00 0.00 C ATOM 354 C ASN B 24 7.812 9.008 -2.925 1.00 0.00 C ATOM 355 O ASN B 24 8.139 10.157 -3.148 1.00 0.00 O ATOM 356 CB ASN B 24 8.818 9.133 -0.611 1.00 0.00 C ATOM 357 CG ASN B 24 10.339 9.284 -0.488 1.00 0.00 C ATOM 358 OD1 ASN B 24 10.961 9.951 -1.291 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.966 8.687 0.488 1.00 0.00 N ATOM 0 H ASN B 24 10.505 8.178 -2.421 1.00 0.00 H new ATOM 0 HA ASN B 24 7.772 7.439 -1.437 1.00 0.00 H new ATOM 0 HB2 ASN B 24 8.360 10.111 -0.759 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.410 8.726 0.314 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.978 8.780 0.577 1.00 0.00 H new ATOM 0 HD22 ASN B 24 10.444 8.127 1.162 1.00 0.00 H new ATOM 366 N GLN B 25 6.897 8.407 -3.637 1.00 0.00 N ATOM 367 CA GLN B 25 6.212 9.118 -4.762 1.00 0.00 C ATOM 368 C GLN B 25 4.706 8.871 -4.678 1.00 0.00 C ATOM 369 O GLN B 25 4.262 7.791 -4.350 1.00 0.00 O ATOM 370 CB GLN B 25 6.746 8.577 -6.094 1.00 0.00 C ATOM 371 CG GLN B 25 6.173 9.385 -7.266 1.00 0.00 C ATOM 372 CD GLN B 25 6.321 8.580 -8.548 1.00 0.00 C ATOM 373 OE1 GLN B 25 5.496 8.660 -9.436 1.00 0.00 O ATOM 374 NE2 GLN B 25 7.351 7.802 -8.677 1.00 0.00 N ATOM 0 H GLN B 25 6.590 7.446 -3.488 1.00 0.00 H new ATOM 0 HA GLN B 25 6.406 10.188 -4.695 1.00 0.00 H new ATOM 0 HB2 GLN B 25 7.835 8.630 -6.105 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.476 7.526 -6.202 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.123 9.615 -7.086 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.696 10.337 -7.358 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.040 7.740 -7.927 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.472 7.253 -9.528 1.00 0.00 H new ATOM 383 N HIS B 26 3.918 9.869 -4.975 1.00 0.00 N ATOM 384 CA HIS B 26 2.447 9.696 -4.919 1.00 0.00 C ATOM 385 C HIS B 26 2.000 8.765 -6.043 1.00 0.00 C ATOM 386 O HIS B 26 2.040 9.113 -7.207 1.00 0.00 O ATOM 387 CB HIS B 26 1.790 11.064 -5.092 1.00 0.00 C ATOM 388 CG HIS B 26 2.559 12.072 -4.301 1.00 0.00 C ATOM 389 ND1 HIS B 26 3.877 12.400 -4.577 1.00 0.00 N ATOM 390 CD2 HIS B 26 2.211 12.809 -3.217 1.00 0.00 C ATOM 391 CE1 HIS B 26 4.264 13.303 -3.657 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.280 13.589 -2.812 1.00 0.00 N ATOM 0 H HIS B 26 4.235 10.797 -5.254 1.00 0.00 H new ATOM 0 HA HIS B 26 2.156 9.262 -3.962 1.00 0.00 H new ATOM 0 HB2 HIS B 26 1.773 11.344 -6.145 1.00 0.00 H new ATOM 0 HB3 HIS B 26 0.754 11.030 -4.755 1.00 0.00 H new ATOM 0 HD2 HIS B 26 1.242 12.790 -2.740 1.00 0.00 H new ATOM 0 HE1 HIS B 26 5.251 13.740 -3.612 1.00 0.00 H new ATOM 0 HE2 HIS B 26 3.307 14.244 -2.031 1.00 0.00 H new ATOM 401 N LEU B 27 1.578 7.580 -5.703 1.00 0.00 N ATOM 402 CA LEU B 27 1.131 6.613 -6.745 1.00 0.00 C ATOM 403 C LEU B 27 -0.377 6.734 -6.961 1.00 0.00 C ATOM 404 O LEU B 27 -1.126 7.047 -6.059 1.00 0.00 O ATOM 405 CB LEU B 27 1.436 5.185 -6.294 1.00 0.00 C ATOM 406 CG LEU B 27 2.868 5.079 -5.748 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.005 3.797 -4.932 1.00 0.00 C ATOM 408 CD2 LEU B 27 3.857 5.040 -6.912 1.00 0.00 C ATOM 0 H LEU B 27 1.523 7.237 -4.744 1.00 0.00 H new ATOM 0 HA LEU B 27 1.660 6.837 -7.671 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.725 4.882 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.310 4.499 -7.132 1.00 0.00 H new ATOM 0 HG LEU B 27 3.079 5.942 -5.117 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.021 3.720 -4.544 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.299 3.817 -4.101 1.00 0.00 H new ATOM 0 HD13 LEU B 27 2.793 2.937 -5.567 1.00 0.00 H new ATOM 0 HD21 LEU B 27 4.873 4.965 -6.524 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.644 4.176 -7.542 1.00 0.00 H new ATOM 0 HD23 LEU B 27 3.761 5.951 -7.502 1.00 0.00 H new ATOM 420 N CYS B 28 -0.817 6.452 -8.152 1.00 0.00 N ATOM 421 CA CYS B 28 -2.268 6.511 -8.467 1.00 0.00 C ATOM 422 C CYS B 28 -2.528 5.607 -9.672 1.00 0.00 C ATOM 423 O CYS B 28 -1.614 5.031 -10.230 1.00 0.00 O ATOM 424 CB CYS B 28 -2.669 7.946 -8.811 1.00 0.00 C ATOM 425 SG CYS B 28 -2.215 9.054 -7.453 1.00 0.00 S ATOM 0 H CYS B 28 -0.222 6.178 -8.934 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.852 6.181 -7.608 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -2.174 8.261 -9.730 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.742 7.999 -8.992 1.00 0.00 H new ATOM 430 N GLY B 29 -3.755 5.471 -10.086 1.00 0.00 N ATOM 431 CA GLY B 29 -4.037 4.596 -11.258 1.00 0.00 C ATOM 432 C GLY B 29 -3.416 3.220 -11.026 1.00 0.00 C ATOM 433 O GLY B 29 -3.365 2.729 -9.916 1.00 0.00 O ATOM 0 H GLY B 29 -4.569 5.923 -9.669 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -5.113 4.501 -11.404 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.630 5.042 -12.165 1.00 0.00 H new ATOM 437 N SER B 30 -2.947 2.592 -12.066 1.00 0.00 N ATOM 438 CA SER B 30 -2.334 1.243 -11.909 1.00 0.00 C ATOM 439 C SER B 30 -0.949 1.366 -11.263 1.00 0.00 C ATOM 440 O SER B 30 -0.440 0.420 -10.695 1.00 0.00 O ATOM 441 CB SER B 30 -2.209 0.573 -13.277 1.00 0.00 C ATOM 442 OG SER B 30 -3.382 0.835 -14.037 1.00 0.00 O ATOM 0 H SER B 30 -2.961 2.954 -13.020 1.00 0.00 H new ATOM 0 HA SER B 30 -2.971 0.635 -11.266 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.331 0.950 -13.801 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.072 -0.502 -13.157 1.00 0.00 H new ATOM 0 HG SER B 30 -3.305 0.408 -14.916 1.00 0.00 H new ATOM 448 N ASP B 31 -0.333 2.520 -11.336 1.00 0.00 N ATOM 449 CA ASP B 31 1.018 2.683 -10.709 1.00 0.00 C ATOM 450 C ASP B 31 0.969 2.118 -9.292 1.00 0.00 C ATOM 451 O ASP B 31 1.755 1.274 -8.910 1.00 0.00 O ATOM 452 CB ASP B 31 1.389 4.168 -10.643 1.00 0.00 C ATOM 453 CG ASP B 31 1.248 4.795 -12.031 1.00 0.00 C ATOM 454 OD1 ASP B 31 1.553 4.118 -12.999 1.00 0.00 O ATOM 455 OD2 ASP B 31 0.837 5.942 -12.102 1.00 0.00 O ATOM 0 H ASP B 31 -0.702 3.351 -11.798 1.00 0.00 H new ATOM 0 HA ASP B 31 1.763 2.155 -11.305 1.00 0.00 H new ATOM 0 HB2 ASP B 31 0.742 4.683 -9.933 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.412 4.282 -10.284 1.00 0.00 H new ATOM 460 N LEU B 32 0.027 2.575 -8.523 1.00 0.00 N ATOM 461 CA LEU B 32 -0.128 2.081 -7.132 1.00 0.00 C ATOM 462 C LEU B 32 -0.292 0.561 -7.160 1.00 0.00 C ATOM 463 O LEU B 32 0.459 -0.166 -6.541 1.00 0.00 O ATOM 464 CB LEU B 32 -1.381 2.731 -6.547 1.00 0.00 C ATOM 465 CG LEU B 32 -1.752 2.091 -5.212 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.549 2.121 -4.264 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.908 2.881 -4.608 1.00 0.00 C ATOM 0 H LEU B 32 -0.653 3.281 -8.804 1.00 0.00 H new ATOM 0 HA LEU B 32 0.743 2.331 -6.526 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -1.211 3.799 -6.409 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.210 2.628 -7.247 1.00 0.00 H new ATOM 0 HG LEU B 32 -2.045 1.052 -5.364 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.823 1.662 -3.314 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.279 1.568 -4.709 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.245 3.154 -4.094 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.190 2.440 -3.652 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.601 3.915 -4.454 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.761 2.853 -5.286 1.00 0.00 H new ATOM 479 N VAL B 33 -1.269 0.075 -7.880 1.00 0.00 N ATOM 480 CA VAL B 33 -1.479 -1.399 -7.953 1.00 0.00 C ATOM 481 C VAL B 33 -0.155 -2.079 -8.234 1.00 0.00 C ATOM 482 O VAL B 33 0.314 -2.902 -7.474 1.00 0.00 O ATOM 483 CB VAL B 33 -2.429 -1.733 -9.107 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.330 -3.233 -9.450 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.855 -1.386 -8.700 1.00 0.00 C ATOM 0 H VAL B 33 -1.929 0.635 -8.419 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.899 -1.741 -7.007 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.151 -1.152 -9.987 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -3.008 -3.464 -10.271 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.308 -3.472 -9.745 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.604 -3.825 -8.576 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.535 -1.622 -9.519 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -4.133 -1.965 -7.819 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.919 -0.322 -8.470 1.00 0.00 H new ATOM 495 N GLU B 34 0.423 -1.750 -9.355 1.00 0.00 N ATOM 496 CA GLU B 34 1.700 -2.367 -9.759 1.00 0.00 C ATOM 497 C GLU B 34 2.609 -2.480 -8.540 1.00 0.00 C ATOM 498 O GLU B 34 3.238 -3.491 -8.313 1.00 0.00 O ATOM 499 CB GLU B 34 2.345 -1.483 -10.825 1.00 0.00 C ATOM 500 CG GLU B 34 1.807 -1.849 -12.213 1.00 0.00 C ATOM 501 CD GLU B 34 2.469 -0.960 -13.268 1.00 0.00 C ATOM 502 OE1 GLU B 34 1.845 -0.720 -14.288 1.00 0.00 O ATOM 503 OE2 GLU B 34 3.590 -0.536 -13.037 1.00 0.00 O ATOM 0 H GLU B 34 0.051 -1.067 -10.015 1.00 0.00 H new ATOM 0 HA GLU B 34 1.535 -3.365 -10.165 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.138 -0.434 -10.612 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.428 -1.605 -10.803 1.00 0.00 H new ATOM 0 HG2 GLU B 34 2.009 -2.898 -12.428 1.00 0.00 H new ATOM 0 HG3 GLU B 34 0.725 -1.720 -12.241 1.00 0.00 H new ATOM 510 N ALA B 35 2.655 -1.453 -7.740 1.00 0.00 N ATOM 511 CA ALA B 35 3.498 -1.510 -6.525 1.00 0.00 C ATOM 512 C ALA B 35 3.097 -2.741 -5.717 1.00 0.00 C ATOM 513 O ALA B 35 3.884 -3.634 -5.520 1.00 0.00 O ATOM 514 CB ALA B 35 3.286 -0.236 -5.706 1.00 0.00 C ATOM 0 H ALA B 35 2.145 -0.580 -7.878 1.00 0.00 H new ATOM 0 HA ALA B 35 4.553 -1.581 -6.790 1.00 0.00 H new ATOM 0 HB1 ALA B 35 3.905 -0.273 -4.809 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.565 0.632 -6.304 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.237 -0.158 -5.420 1.00 0.00 H new ATOM 520 N LEU B 36 1.874 -2.827 -5.272 1.00 0.00 N ATOM 521 CA LEU B 36 1.472 -4.041 -4.512 1.00 0.00 C ATOM 522 C LEU B 36 1.831 -5.263 -5.346 1.00 0.00 C ATOM 523 O LEU B 36 2.439 -6.200 -4.870 1.00 0.00 O ATOM 524 CB LEU B 36 -0.035 -4.035 -4.257 1.00 0.00 C ATOM 525 CG LEU B 36 -0.402 -2.906 -3.277 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.880 -2.545 -3.432 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.172 -3.367 -1.835 1.00 0.00 C ATOM 0 H LEU B 36 1.148 -2.122 -5.399 1.00 0.00 H new ATOM 0 HA LEU B 36 1.988 -4.060 -3.552 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.570 -3.899 -5.197 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.346 -4.997 -3.849 1.00 0.00 H new ATOM 0 HG LEU B 36 0.224 -2.041 -3.498 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.134 -1.746 -2.736 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.068 -2.211 -4.452 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.493 -3.421 -3.218 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.434 -2.561 -1.149 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -0.795 -4.237 -1.628 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.877 -3.631 -1.700 1.00 0.00 H new ATOM 539 N TYR B 37 1.481 -5.247 -6.601 1.00 0.00 N ATOM 540 CA TYR B 37 1.830 -6.394 -7.474 1.00 0.00 C ATOM 541 C TYR B 37 3.338 -6.623 -7.351 1.00 0.00 C ATOM 542 O TYR B 37 3.838 -7.714 -7.529 1.00 0.00 O ATOM 543 CB TYR B 37 1.455 -6.053 -8.921 1.00 0.00 C ATOM 544 CG TYR B 37 1.439 -7.312 -9.755 1.00 0.00 C ATOM 545 CD1 TYR B 37 0.244 -8.020 -9.934 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.620 -7.771 -10.351 1.00 0.00 C ATOM 547 CE1 TYR B 37 0.230 -9.186 -10.709 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.606 -8.936 -11.126 1.00 0.00 C ATOM 549 CZ TYR B 37 1.412 -9.644 -11.305 1.00 0.00 C ATOM 550 OH TYR B 37 1.399 -10.793 -12.069 1.00 0.00 O ATOM 0 H TYR B 37 0.970 -4.491 -7.056 1.00 0.00 H new ATOM 0 HA TYR B 37 1.291 -7.295 -7.181 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.476 -5.574 -8.950 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.170 -5.341 -9.334 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.667 -7.666 -9.474 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.542 -7.226 -10.213 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.692 -9.732 -10.847 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.517 -9.289 -11.586 1.00 0.00 H new ATOM 0 HH TYR B 37 2.301 -10.970 -12.410 1.00 0.00 H new ATOM 560 N LEU B 38 4.054 -5.580 -7.021 1.00 0.00 N ATOM 561 CA LEU B 38 5.525 -5.678 -6.843 1.00 0.00 C ATOM 562 C LEU B 38 5.811 -6.146 -5.406 1.00 0.00 C ATOM 563 O LEU B 38 6.355 -7.207 -5.176 1.00 0.00 O ATOM 564 CB LEU B 38 6.107 -4.272 -7.079 1.00 0.00 C ATOM 565 CG LEU B 38 7.530 -4.336 -7.641 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.495 -4.609 -9.147 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.200 -2.984 -7.402 1.00 0.00 C ATOM 0 H LEU B 38 3.669 -4.648 -6.865 1.00 0.00 H new ATOM 0 HA LEU B 38 5.974 -6.388 -7.538 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.467 -3.724 -7.771 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.111 -3.717 -6.141 1.00 0.00 H new ATOM 0 HG LEU B 38 8.080 -5.138 -7.148 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.514 -4.652 -9.533 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.996 -5.560 -9.333 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.950 -3.810 -9.649 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.216 -3.007 -7.795 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.633 -2.202 -7.908 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.229 -2.777 -6.332 1.00 0.00 H new ATOM 579 N VAL B 39 5.427 -5.347 -4.447 1.00 0.00 N ATOM 580 CA VAL B 39 5.635 -5.695 -3.013 1.00 0.00 C ATOM 581 C VAL B 39 5.028 -7.067 -2.722 1.00 0.00 C ATOM 582 O VAL B 39 5.685 -7.966 -2.237 1.00 0.00 O ATOM 583 CB VAL B 39 4.918 -4.641 -2.153 1.00 0.00 C ATOM 584 CG1 VAL B 39 5.177 -4.874 -0.669 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.419 -3.254 -2.521 1.00 0.00 C ATOM 0 H VAL B 39 4.968 -4.449 -4.602 1.00 0.00 H new ATOM 0 HA VAL B 39 6.701 -5.718 -2.787 1.00 0.00 H new ATOM 0 HB VAL B 39 3.848 -4.723 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.658 -4.114 -0.085 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.811 -5.861 -0.386 1.00 0.00 H new ATOM 0 HG13 VAL B 39 6.247 -4.814 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.909 -2.509 -1.910 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.493 -3.196 -2.343 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.215 -3.061 -3.574 1.00 0.00 H new ATOM 595 N CYS B 40 3.766 -7.212 -2.991 1.00 0.00 N ATOM 596 CA CYS B 40 3.074 -8.498 -2.711 1.00 0.00 C ATOM 597 C CYS B 40 3.549 -9.590 -3.678 1.00 0.00 C ATOM 598 O CYS B 40 3.567 -10.757 -3.343 1.00 0.00 O ATOM 599 CB CYS B 40 1.562 -8.268 -2.859 1.00 0.00 C ATOM 600 SG CYS B 40 0.641 -9.366 -1.754 1.00 0.00 S ATOM 0 H CYS B 40 3.176 -6.487 -3.398 1.00 0.00 H new ATOM 0 HA CYS B 40 3.305 -8.833 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.322 -7.229 -2.631 1.00 0.00 H new ATOM 0 HB3 CYS B 40 1.261 -8.446 -3.891 1.00 0.00 H new ATOM 605 N GLY B 41 3.934 -9.235 -4.868 1.00 0.00 N ATOM 606 CA GLY B 41 4.399 -10.277 -5.826 1.00 0.00 C ATOM 607 C GLY B 41 3.364 -11.406 -5.898 1.00 0.00 C ATOM 608 O GLY B 41 2.200 -11.177 -6.161 1.00 0.00 O ATOM 0 H GLY B 41 3.948 -8.278 -5.219 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.544 -9.839 -6.814 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.363 -10.673 -5.508 1.00 0.00 H new ATOM 612 N GLU B 42 3.782 -12.624 -5.675 1.00 0.00 N ATOM 613 CA GLU B 42 2.826 -13.771 -5.740 1.00 0.00 C ATOM 614 C GLU B 42 2.077 -13.931 -4.413 1.00 0.00 C ATOM 615 O GLU B 42 1.147 -14.705 -4.310 1.00 0.00 O ATOM 616 CB GLU B 42 3.596 -15.054 -6.043 1.00 0.00 C ATOM 617 CG GLU B 42 4.111 -15.015 -7.483 1.00 0.00 C ATOM 618 CD GLU B 42 2.943 -15.223 -8.449 1.00 0.00 C ATOM 619 OE1 GLU B 42 3.173 -15.163 -9.646 1.00 0.00 O ATOM 620 OE2 GLU B 42 1.840 -15.439 -7.976 1.00 0.00 O ATOM 0 H GLU B 42 4.745 -12.875 -5.450 1.00 0.00 H new ATOM 0 HA GLU B 42 2.100 -13.574 -6.528 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.431 -15.161 -5.350 1.00 0.00 H new ATOM 0 HB3 GLU B 42 2.950 -15.920 -5.900 1.00 0.00 H new ATOM 0 HG2 GLU B 42 4.595 -14.059 -7.682 1.00 0.00 H new ATOM 0 HG3 GLU B 42 4.863 -15.790 -7.633 1.00 0.00 H new ATOM 627 N ARG B 43 2.472 -13.219 -3.394 1.00 0.00 N ATOM 628 CA ARG B 43 1.772 -13.357 -2.082 1.00 0.00 C ATOM 629 C ARG B 43 0.276 -13.097 -2.269 1.00 0.00 C ATOM 630 O ARG B 43 -0.560 -13.793 -1.727 1.00 0.00 O ATOM 631 CB ARG B 43 2.343 -12.358 -1.075 1.00 0.00 C ATOM 632 CG ARG B 43 3.798 -12.701 -0.755 1.00 0.00 C ATOM 633 CD ARG B 43 4.356 -11.669 0.232 1.00 0.00 C ATOM 634 NE ARG B 43 5.844 -11.707 0.198 1.00 0.00 N ATOM 635 CZ ARG B 43 6.535 -10.811 0.847 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.839 -10.847 0.822 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.922 -9.877 1.522 1.00 0.00 N ATOM 0 H ARG B 43 3.243 -12.552 -3.410 1.00 0.00 H new ATOM 0 HA ARG B 43 1.922 -14.368 -1.704 1.00 0.00 H new ATOM 0 HB2 ARG B 43 2.281 -11.348 -1.479 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.749 -12.373 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG B 43 3.862 -13.702 -0.328 1.00 0.00 H new ATOM 0 HG3 ARG B 43 4.392 -12.706 -1.669 1.00 0.00 H new ATOM 0 HD2 ARG B 43 4.001 -10.672 -0.028 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.999 -11.882 1.239 1.00 0.00 H new ATOM 0 HE ARG B 43 6.323 -12.434 -0.333 1.00 0.00 H new ATOM 0 HH11 ARG B 43 8.319 -11.576 0.295 1.00 0.00 H new ATOM 0 HH12 ARG B 43 8.378 -10.146 1.330 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.903 -9.848 1.542 1.00 0.00 H new ATOM 0 HH22 ARG B 43 6.462 -9.176 2.029 1.00 0.00 H new ATOM 651 N GLY B 44 -0.063 -12.102 -3.041 1.00 0.00 N ATOM 652 CA GLY B 44 -1.508 -11.780 -3.290 1.00 0.00 C ATOM 653 C GLY B 44 -1.940 -10.581 -2.436 1.00 0.00 C ATOM 654 O GLY B 44 -1.776 -10.571 -1.232 1.00 0.00 O ATOM 0 H GLY B 44 0.600 -11.490 -3.516 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.661 -11.557 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.127 -12.646 -3.053 1.00 0.00 H new ATOM 658 N TYR B 45 -2.502 -9.573 -3.060 1.00 0.00 N ATOM 659 CA TYR B 45 -2.969 -8.362 -2.318 1.00 0.00 C ATOM 660 C TYR B 45 -4.395 -8.059 -2.761 1.00 0.00 C ATOM 661 O TYR B 45 -4.853 -8.577 -3.760 1.00 0.00 O ATOM 662 CB TYR B 45 -2.076 -7.167 -2.673 1.00 0.00 C ATOM 663 CG TYR B 45 -2.168 -6.896 -4.154 1.00 0.00 C ATOM 664 CD1 TYR B 45 -2.923 -5.820 -4.634 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.483 -7.718 -5.044 1.00 0.00 C ATOM 666 CE1 TYR B 45 -2.989 -5.570 -6.007 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.548 -7.474 -6.421 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.302 -6.398 -6.903 1.00 0.00 C ATOM 669 OH TYR B 45 -2.365 -6.152 -8.259 1.00 0.00 O ATOM 0 H TYR B 45 -2.658 -9.539 -4.067 1.00 0.00 H new ATOM 0 HA TYR B 45 -2.926 -8.539 -1.243 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.387 -6.287 -2.111 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.043 -7.375 -2.394 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.455 -5.183 -3.943 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -0.899 -8.547 -4.671 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -3.570 -4.738 -6.377 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.017 -8.115 -7.110 1.00 0.00 H new ATOM 0 HH TYR B 45 -2.436 -7.001 -8.743 1.00 0.00 H new ATOM 679 N PHE B 46 -5.103 -7.220 -2.039 1.00 0.00 N ATOM 680 CA PHE B 46 -6.513 -6.881 -2.440 1.00 0.00 C ATOM 681 C PHE B 46 -6.629 -5.373 -2.684 1.00 0.00 C ATOM 682 O PHE B 46 -6.496 -4.565 -1.787 1.00 0.00 O ATOM 683 CB PHE B 46 -7.518 -7.354 -1.361 1.00 0.00 C ATOM 684 CG PHE B 46 -6.786 -7.723 -0.097 1.00 0.00 C ATOM 685 CD1 PHE B 46 -6.952 -8.984 0.476 1.00 0.00 C ATOM 686 CD2 PHE B 46 -5.957 -6.789 0.503 1.00 0.00 C ATOM 687 CE1 PHE B 46 -6.286 -9.311 1.661 1.00 0.00 C ATOM 688 CE2 PHE B 46 -5.283 -7.108 1.690 1.00 0.00 C ATOM 689 CZ PHE B 46 -5.451 -8.370 2.271 1.00 0.00 C ATOM 0 H PHE B 46 -4.770 -6.756 -1.194 1.00 0.00 H new ATOM 0 HA PHE B 46 -6.757 -7.403 -3.365 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -8.240 -6.564 -1.155 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.081 -8.212 -1.728 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -7.597 -9.710 0.003 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -5.830 -5.814 0.056 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -6.416 -10.287 2.104 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -4.635 -6.381 2.156 1.00 0.00 H new ATOM 0 HZ PHE B 46 -4.937 -8.616 3.188 1.00 0.00 H new ATOM 699 N TYR B 47 -6.883 -5.003 -3.914 1.00 0.00 N ATOM 700 CA TYR B 47 -7.021 -3.562 -4.281 1.00 0.00 C ATOM 701 C TYR B 47 -8.428 -3.329 -4.840 1.00 0.00 C ATOM 702 O TYR B 47 -8.775 -3.831 -5.891 1.00 0.00 O ATOM 703 CB TYR B 47 -5.988 -3.221 -5.355 1.00 0.00 C ATOM 704 CG TYR B 47 -6.110 -1.764 -5.721 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.500 -0.792 -4.923 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.838 -1.385 -6.856 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.615 0.559 -5.258 1.00 0.00 C ATOM 708 CE2 TYR B 47 -6.954 -0.031 -7.191 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.342 0.942 -6.392 1.00 0.00 C ATOM 710 OH TYR B 47 -6.454 2.277 -6.722 1.00 0.00 O ATOM 0 H TYR B 47 -7.002 -5.651 -4.692 1.00 0.00 H new ATOM 0 HA TYR B 47 -6.861 -2.933 -3.405 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -4.983 -3.433 -4.989 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.144 -3.843 -6.236 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.940 -1.086 -4.048 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.309 -2.137 -7.472 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.143 1.309 -4.642 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.515 0.263 -8.066 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.990 2.369 -7.537 1.00 0.00 H new