USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 439 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 11 MET CE :methyl -126:sc= -16.6! (180deg=-18.3!) USER MOD Set 1.2: A 31 TYR OH : rot -113:sc= -3.62 USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0686 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 14 SER OG : rot 70:sc= 0.64 USER MOD Single : A 17 LYS NZ :NH3+ -135:sc= -0.388 (180deg=-1.29!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0453 USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= -0.411 (180deg=-1.77!) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0139) USER MOD Single : A 30 ASN : amide:sc= -0.0661 K(o=-0.066,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.0966 X(o=-0.097,f=0) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -112:sc= -0.716 (180deg=-2.49!) USER MOD Single : A 39 THR OG1 : rot 115:sc= 0.27 USER MOD Single : A 41 GLN : amide:sc= -0.0374 X(o=-0.037,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.549 X(o=-0.55,f=-0.48) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 85:sc= 0.616 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.967 -6.783 -8.605 1.00 0.00 N ATOM 2 CA GLY A 1 -8.658 -6.073 -8.616 1.00 0.00 C ATOM 3 C GLY A 1 -7.544 -6.921 -9.199 1.00 0.00 C ATOM 4 O GLY A 1 -7.682 -8.138 -9.323 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.636 -6.287 -9.228 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.836 -7.758 -8.944 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.344 -6.801 -7.636 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.751 -5.154 -9.194 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.396 -5.784 -7.598 1.00 0.00 H new ATOM 10 N GLY A 2 -6.438 -6.278 -9.555 1.00 0.00 N ATOM 11 CA GLY A 2 -5.312 -6.997 -10.122 1.00 0.00 C ATOM 12 C GLY A 2 -4.431 -7.624 -9.060 1.00 0.00 C ATOM 13 O GLY A 2 -4.864 -7.829 -7.926 1.00 0.00 O ATOM 0 H GLY A 2 -6.301 -5.272 -9.461 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.681 -7.775 -10.790 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.716 -6.314 -10.727 1.00 0.00 H new ATOM 17 N SER A 3 -3.190 -7.928 -9.427 1.00 0.00 N ATOM 18 CA SER A 3 -2.244 -8.534 -8.497 1.00 0.00 C ATOM 19 C SER A 3 -1.646 -7.483 -7.567 1.00 0.00 C ATOM 20 O SER A 3 -1.912 -6.289 -7.712 1.00 0.00 O ATOM 21 CB SER A 3 -1.130 -9.248 -9.264 1.00 0.00 C ATOM 22 OG SER A 3 -0.807 -10.488 -8.660 1.00 0.00 O ATOM 0 H SER A 3 -2.816 -7.765 -10.362 1.00 0.00 H new ATOM 0 HA SER A 3 -2.783 -9.263 -7.892 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.443 -9.413 -10.295 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.244 -8.615 -9.297 1.00 0.00 H new ATOM 0 HG SER A 3 -0.094 -10.925 -9.171 1.00 0.00 H new ATOM 28 N VAL A 4 -0.838 -7.933 -6.613 1.00 0.00 N ATOM 29 CA VAL A 4 -0.204 -7.030 -5.660 1.00 0.00 C ATOM 30 C VAL A 4 0.810 -6.128 -6.355 1.00 0.00 C ATOM 31 O VAL A 4 0.948 -4.951 -6.020 1.00 0.00 O ATOM 32 CB VAL A 4 0.493 -7.820 -4.530 1.00 0.00 C ATOM 33 CG1 VAL A 4 1.904 -8.235 -4.928 1.00 0.00 C ATOM 34 CG2 VAL A 4 0.510 -7.010 -3.242 1.00 0.00 C ATOM 0 H VAL A 4 -0.607 -8.917 -6.479 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.988 -6.410 -5.225 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.081 -8.731 -4.357 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.365 -8.789 -4.110 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.861 -8.867 -5.815 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.497 -7.347 -5.144 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.005 -7.583 -2.458 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.050 -6.078 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.513 -6.788 -2.938 1.00 0.00 H new ATOM 44 N GLU A 5 1.515 -6.695 -7.326 1.00 0.00 N ATOM 45 CA GLU A 5 2.521 -5.952 -8.079 1.00 0.00 C ATOM 46 C GLU A 5 1.903 -4.730 -8.751 1.00 0.00 C ATOM 47 O GLU A 5 2.496 -3.651 -8.768 1.00 0.00 O ATOM 48 CB GLU A 5 3.177 -6.851 -9.129 1.00 0.00 C ATOM 49 CG GLU A 5 2.183 -7.643 -9.963 1.00 0.00 C ATOM 50 CD GLU A 5 2.835 -8.334 -11.145 1.00 0.00 C ATOM 51 OE1 GLU A 5 2.649 -9.560 -11.293 1.00 0.00 O ATOM 52 OE2 GLU A 5 3.530 -7.648 -11.924 1.00 0.00 O ATOM 0 H GLU A 5 1.409 -7.668 -7.612 1.00 0.00 H new ATOM 0 HA GLU A 5 3.284 -5.613 -7.378 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.785 -6.236 -9.792 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.853 -7.545 -8.629 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.698 -8.389 -9.333 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.402 -6.974 -10.323 1.00 0.00 H new ATOM 59 N ASP A 6 0.704 -4.905 -9.299 1.00 0.00 N ATOM 60 CA ASP A 6 0.005 -3.815 -9.966 1.00 0.00 C ATOM 61 C ASP A 6 -0.310 -2.698 -8.977 1.00 0.00 C ATOM 62 O ASP A 6 -0.185 -1.515 -9.298 1.00 0.00 O ATOM 63 CB ASP A 6 -1.286 -4.325 -10.610 1.00 0.00 C ATOM 64 CG ASP A 6 -1.099 -4.691 -12.069 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.668 -3.993 -12.935 1.00 0.00 O ATOM 66 OD2 ASP A 6 -0.383 -5.676 -12.347 1.00 0.00 O ATOM 0 H ASP A 6 0.198 -5.791 -9.294 1.00 0.00 H new ATOM 0 HA ASP A 6 0.654 -3.418 -10.746 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.642 -5.198 -10.062 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.057 -3.560 -10.526 1.00 0.00 H new ATOM 71 N ILE A 7 -0.713 -3.083 -7.771 1.00 0.00 N ATOM 72 CA ILE A 7 -1.041 -2.119 -6.729 1.00 0.00 C ATOM 73 C ILE A 7 0.195 -1.328 -6.314 1.00 0.00 C ATOM 74 O ILE A 7 0.134 -0.112 -6.133 1.00 0.00 O ATOM 75 CB ILE A 7 -1.639 -2.816 -5.489 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.877 -3.625 -5.882 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.985 -1.796 -4.412 1.00 0.00 C ATOM 78 CD1 ILE A 7 -3.295 -4.636 -4.836 1.00 0.00 C ATOM 0 H ILE A 7 -0.820 -4.058 -7.491 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.784 -1.437 -7.142 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.892 -3.498 -5.082 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.705 -2.941 -6.066 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.679 -4.145 -6.819 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.405 -2.309 -3.547 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.083 -1.261 -4.114 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.715 -1.087 -4.803 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.179 -5.173 -5.181 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.483 -5.344 -4.669 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.525 -4.121 -3.903 1.00 0.00 H new ATOM 90 N LYS A 8 1.315 -2.027 -6.165 1.00 0.00 N ATOM 91 CA LYS A 8 2.566 -1.388 -5.771 1.00 0.00 C ATOM 92 C LYS A 8 3.037 -0.407 -6.840 1.00 0.00 C ATOM 93 O LYS A 8 3.489 0.695 -6.528 1.00 0.00 O ATOM 94 CB LYS A 8 3.645 -2.443 -5.520 1.00 0.00 C ATOM 95 CG LYS A 8 3.523 -3.127 -4.168 1.00 0.00 C ATOM 96 CD LYS A 8 4.781 -3.908 -3.823 1.00 0.00 C ATOM 97 CE LYS A 8 4.701 -5.341 -4.322 1.00 0.00 C ATOM 98 NZ LYS A 8 5.978 -6.076 -4.106 1.00 0.00 N ATOM 0 H LYS A 8 1.383 -3.034 -6.311 1.00 0.00 H new ATOM 0 HA LYS A 8 2.387 -0.834 -4.849 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.594 -3.197 -6.305 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.626 -1.973 -5.593 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.334 -2.380 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.666 -3.801 -4.176 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.648 -3.416 -4.264 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.927 -3.905 -2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.892 -5.860 -3.808 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.456 -5.342 -5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.882 -7.049 -4.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.746 -5.596 -4.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.199 -6.097 -3.090 1.00 0.00 H new ATOM 112 N ALA A 9 2.929 -0.812 -8.102 1.00 0.00 N ATOM 113 CA ALA A 9 3.346 0.035 -9.213 1.00 0.00 C ATOM 114 C ALA A 9 2.469 1.279 -9.315 1.00 0.00 C ATOM 115 O ALA A 9 2.967 2.386 -9.523 1.00 0.00 O ATOM 116 CB ALA A 9 3.307 -0.748 -10.516 1.00 0.00 C ATOM 0 H ALA A 9 2.557 -1.720 -8.380 1.00 0.00 H new ATOM 0 HA ALA A 9 4.370 0.359 -9.026 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.621 -0.104 -11.337 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.981 -1.602 -10.447 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.292 -1.100 -10.699 1.00 0.00 H new ATOM 122 N LYS A 10 1.162 1.093 -9.163 1.00 0.00 N ATOM 123 CA LYS A 10 0.222 2.204 -9.237 1.00 0.00 C ATOM 124 C LYS A 10 0.484 3.204 -8.116 1.00 0.00 C ATOM 125 O LYS A 10 0.556 4.414 -8.349 1.00 0.00 O ATOM 126 CB LYS A 10 -1.218 1.689 -9.158 1.00 0.00 C ATOM 127 CG LYS A 10 -2.015 1.916 -10.432 1.00 0.00 C ATOM 128 CD LYS A 10 -2.828 3.199 -10.358 1.00 0.00 C ATOM 129 CE LYS A 10 -3.709 3.374 -11.585 1.00 0.00 C ATOM 130 NZ LYS A 10 -5.154 3.227 -11.256 1.00 0.00 N ATOM 0 H LYS A 10 0.731 0.185 -8.988 1.00 0.00 H new ATOM 0 HA LYS A 10 0.363 2.709 -10.192 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.202 0.622 -8.934 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.726 2.181 -8.329 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.336 1.962 -11.284 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.682 1.070 -10.601 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.449 3.186 -9.462 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.156 4.052 -10.267 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.534 4.358 -12.020 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.432 2.638 -12.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.721 3.353 -12.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.326 2.279 -10.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.425 3.946 -10.555 1.00 0.00 H new ATOM 144 N MET A 11 0.638 2.692 -6.899 1.00 0.00 N ATOM 145 CA MET A 11 0.903 3.544 -5.749 1.00 0.00 C ATOM 146 C MET A 11 2.214 4.292 -5.942 1.00 0.00 C ATOM 147 O MET A 11 2.308 5.484 -5.651 1.00 0.00 O ATOM 148 CB MET A 11 0.952 2.712 -4.467 1.00 0.00 C ATOM 149 CG MET A 11 -0.345 1.974 -4.177 1.00 0.00 C ATOM 150 SD MET A 11 -0.101 0.527 -3.130 1.00 0.00 S ATOM 151 CE MET A 11 -1.533 0.640 -2.062 1.00 0.00 C ATOM 0 H MET A 11 0.584 1.696 -6.686 1.00 0.00 H new ATOM 0 HA MET A 11 0.094 4.269 -5.660 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.764 1.989 -4.543 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.185 3.366 -3.627 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.045 2.654 -3.692 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.801 1.664 -5.118 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.212 0.624 -1.020 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.065 1.570 -2.264 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.195 -0.205 -2.251 1.00 0.00 H new ATOM 161 N GLN A 12 3.219 3.589 -6.462 1.00 0.00 N ATOM 162 CA GLN A 12 4.520 4.192 -6.719 1.00 0.00 C ATOM 163 C GLN A 12 4.364 5.364 -7.678 1.00 0.00 C ATOM 164 O GLN A 12 4.916 6.441 -7.455 1.00 0.00 O ATOM 165 CB GLN A 12 5.484 3.155 -7.300 1.00 0.00 C ATOM 166 CG GLN A 12 6.850 3.156 -6.636 1.00 0.00 C ATOM 167 CD GLN A 12 7.897 3.882 -7.458 1.00 0.00 C ATOM 168 OE1 GLN A 12 8.114 3.567 -8.627 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.553 4.863 -6.847 1.00 0.00 N ATOM 0 H GLN A 12 3.155 2.602 -6.712 1.00 0.00 H new ATOM 0 HA GLN A 12 4.933 4.555 -5.778 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.042 2.164 -7.200 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.607 3.343 -8.366 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.773 3.626 -5.656 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.171 2.127 -6.472 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.341 5.091 -5.876 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.269 5.388 -7.349 1.00 0.00 H new ATOM 178 N ALA A 13 3.584 5.152 -8.736 1.00 0.00 N ATOM 179 CA ALA A 13 3.331 6.202 -9.711 1.00 0.00 C ATOM 180 C ALA A 13 2.697 7.401 -9.020 1.00 0.00 C ATOM 181 O ALA A 13 3.069 8.548 -9.268 1.00 0.00 O ATOM 182 CB ALA A 13 2.433 5.689 -10.827 1.00 0.00 C ATOM 0 H ALA A 13 3.120 4.266 -8.936 1.00 0.00 H new ATOM 0 HA ALA A 13 4.278 6.510 -10.155 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.255 6.488 -11.547 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.918 4.851 -11.328 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.482 5.360 -10.407 1.00 0.00 H new ATOM 188 N SER A 14 1.750 7.117 -8.130 1.00 0.00 N ATOM 189 CA SER A 14 1.074 8.163 -7.375 1.00 0.00 C ATOM 190 C SER A 14 2.070 8.877 -6.467 1.00 0.00 C ATOM 191 O SER A 14 1.984 10.087 -6.260 1.00 0.00 O ATOM 192 CB SER A 14 -0.066 7.572 -6.544 1.00 0.00 C ATOM 193 OG SER A 14 -0.825 6.648 -7.305 1.00 0.00 O ATOM 0 H SER A 14 1.435 6.171 -7.915 1.00 0.00 H new ATOM 0 HA SER A 14 0.653 8.883 -8.077 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.341 7.075 -5.663 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.714 8.373 -6.187 1.00 0.00 H new ATOM 0 HG SER A 14 -0.287 5.847 -7.478 1.00 0.00 H new ATOM 199 N ILE A 15 3.024 8.114 -5.937 1.00 0.00 N ATOM 200 CA ILE A 15 4.049 8.666 -5.060 1.00 0.00 C ATOM 201 C ILE A 15 4.912 9.669 -5.818 1.00 0.00 C ATOM 202 O ILE A 15 5.235 10.741 -5.306 1.00 0.00 O ATOM 203 CB ILE A 15 4.952 7.550 -4.483 1.00 0.00 C ATOM 204 CG1 ILE A 15 4.129 6.618 -3.582 1.00 0.00 C ATOM 205 CG2 ILE A 15 6.131 8.146 -3.722 1.00 0.00 C ATOM 206 CD1 ILE A 15 4.907 6.013 -2.429 1.00 0.00 C ATOM 0 H ILE A 15 3.107 7.111 -6.101 1.00 0.00 H new ATOM 0 HA ILE A 15 3.542 9.168 -4.236 1.00 0.00 H new ATOM 0 HB ILE A 15 5.354 6.964 -5.310 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.283 7.175 -3.180 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.720 5.812 -4.191 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.752 7.343 -3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.724 8.764 -4.396 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.761 8.758 -2.900 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.250 5.369 -1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.738 5.425 -2.819 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.293 6.810 -1.793 1.00 0.00 H new ATOM 218 N GLU A 16 5.278 9.310 -7.042 1.00 0.00 N ATOM 219 CA GLU A 16 6.100 10.175 -7.879 1.00 0.00 C ATOM 220 C GLU A 16 5.311 11.399 -8.331 1.00 0.00 C ATOM 221 O GLU A 16 5.858 12.496 -8.443 1.00 0.00 O ATOM 222 CB GLU A 16 6.613 9.403 -9.096 1.00 0.00 C ATOM 223 CG GLU A 16 7.440 8.180 -8.735 1.00 0.00 C ATOM 224 CD GLU A 16 7.737 7.304 -9.936 1.00 0.00 C ATOM 225 OE1 GLU A 16 7.367 6.112 -9.907 1.00 0.00 O ATOM 226 OE2 GLU A 16 8.340 7.811 -10.905 1.00 0.00 O ATOM 0 H GLU A 16 5.018 8.425 -7.478 1.00 0.00 H new ATOM 0 HA GLU A 16 6.952 10.512 -7.288 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.763 9.091 -9.703 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.216 10.070 -9.712 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.378 8.501 -8.283 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.908 7.594 -7.985 1.00 0.00 H new ATOM 233 N LYS A 17 4.022 11.202 -8.590 1.00 0.00 N ATOM 234 CA LYS A 17 3.155 12.289 -9.029 1.00 0.00 C ATOM 235 C LYS A 17 2.390 12.897 -7.854 1.00 0.00 C ATOM 236 O LYS A 17 1.429 13.641 -8.050 1.00 0.00 O ATOM 237 CB LYS A 17 2.171 11.786 -10.086 1.00 0.00 C ATOM 238 CG LYS A 17 2.684 11.926 -11.510 1.00 0.00 C ATOM 239 CD LYS A 17 2.202 13.217 -12.151 1.00 0.00 C ATOM 240 CE LYS A 17 0.686 13.254 -12.262 1.00 0.00 C ATOM 241 NZ LYS A 17 0.074 14.127 -11.223 1.00 0.00 N ATOM 0 H LYS A 17 3.555 10.299 -8.503 1.00 0.00 H new ATOM 0 HA LYS A 17 3.785 13.065 -9.463 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.946 10.737 -9.891 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.235 12.336 -9.990 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.774 11.904 -11.509 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.348 11.076 -12.104 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.545 14.067 -11.561 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.643 13.318 -13.143 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.403 13.614 -13.251 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.290 12.243 -12.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.744 13.643 -10.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.776 14.331 -10.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.239 15.018 -11.659 1.00 0.00 H new ATOM 255 N GLY A 18 2.818 12.578 -6.635 1.00 0.00 N ATOM 256 CA GLY A 18 2.156 13.105 -5.457 1.00 0.00 C ATOM 257 C GLY A 18 3.134 13.480 -4.361 1.00 0.00 C ATOM 258 O GLY A 18 3.205 14.640 -3.954 1.00 0.00 O ATOM 0 H GLY A 18 3.610 11.965 -6.444 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.572 13.983 -5.734 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.455 12.363 -5.076 1.00 0.00 H new ATOM 262 N GLY A 19 3.889 12.498 -3.882 1.00 0.00 N ATOM 263 CA GLY A 19 4.857 12.752 -2.832 1.00 0.00 C ATOM 264 C GLY A 19 5.238 11.494 -2.076 1.00 0.00 C ATOM 265 O GLY A 19 6.267 10.880 -2.358 1.00 0.00 O ATOM 0 H GLY A 19 3.848 11.530 -4.202 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.752 13.195 -3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.447 13.482 -2.134 1.00 0.00 H new ATOM 269 N SER A 20 4.408 11.112 -1.110 1.00 0.00 N ATOM 270 CA SER A 20 4.665 9.920 -0.311 1.00 0.00 C ATOM 271 C SER A 20 3.361 9.222 0.063 1.00 0.00 C ATOM 272 O SER A 20 2.281 9.637 -0.355 1.00 0.00 O ATOM 273 CB SER A 20 5.441 10.287 0.955 1.00 0.00 C ATOM 274 OG SER A 20 6.485 11.201 0.667 1.00 0.00 O ATOM 0 H SER A 20 3.553 11.610 -0.862 1.00 0.00 H new ATOM 0 HA SER A 20 5.263 9.234 -0.911 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.762 10.724 1.687 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.857 9.385 1.405 1.00 0.00 H new ATOM 0 HG SER A 20 6.965 11.421 1.493 1.00 0.00 H new ATOM 280 N LEU A 21 3.472 8.158 0.852 1.00 0.00 N ATOM 281 CA LEU A 21 2.304 7.399 1.284 1.00 0.00 C ATOM 282 C LEU A 21 2.178 7.414 2.806 1.00 0.00 C ATOM 283 O LEU A 21 3.141 7.713 3.513 1.00 0.00 O ATOM 284 CB LEU A 21 2.396 5.956 0.780 1.00 0.00 C ATOM 285 CG LEU A 21 2.077 5.767 -0.704 1.00 0.00 C ATOM 286 CD1 LEU A 21 2.337 4.329 -1.126 1.00 0.00 C ATOM 287 CD2 LEU A 21 0.635 6.157 -0.993 1.00 0.00 C ATOM 0 H LEU A 21 4.360 7.802 1.205 1.00 0.00 H new ATOM 0 HA LEU A 21 1.416 7.869 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.403 5.585 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.713 5.339 1.364 1.00 0.00 H new ATOM 0 HG LEU A 21 2.732 6.418 -1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.105 4.213 -2.185 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.385 4.084 -0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.708 3.659 -0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.426 6.016 -2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.036 5.531 -0.404 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.481 7.203 -0.729 1.00 0.00 H new ATOM 299 N PRO A 22 0.983 7.089 3.334 1.00 0.00 N ATOM 300 CA PRO A 22 0.736 7.066 4.779 1.00 0.00 C ATOM 301 C PRO A 22 1.848 6.359 5.549 1.00 0.00 C ATOM 302 O PRO A 22 2.087 5.167 5.358 1.00 0.00 O ATOM 303 CB PRO A 22 -0.574 6.287 4.892 1.00 0.00 C ATOM 304 CG PRO A 22 -1.287 6.569 3.615 1.00 0.00 C ATOM 305 CD PRO A 22 -0.220 6.718 2.562 1.00 0.00 C ATOM 0 HA PRO A 22 0.694 8.068 5.205 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.392 5.220 5.017 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.157 6.614 5.753 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.971 5.758 3.364 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.884 7.477 3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.071 5.791 2.009 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.481 7.485 1.833 1.00 0.00 H new ATOM 313 N LYS A 23 2.526 7.101 6.420 1.00 0.00 N ATOM 314 CA LYS A 23 3.617 6.535 7.213 1.00 0.00 C ATOM 315 C LYS A 23 3.091 5.731 8.404 1.00 0.00 C ATOM 316 O LYS A 23 3.872 5.161 9.166 1.00 0.00 O ATOM 317 CB LYS A 23 4.582 7.629 7.697 1.00 0.00 C ATOM 318 CG LYS A 23 3.921 8.957 8.045 1.00 0.00 C ATOM 319 CD LYS A 23 2.971 8.820 9.224 1.00 0.00 C ATOM 320 CE LYS A 23 1.517 8.940 8.792 1.00 0.00 C ATOM 321 NZ LYS A 23 1.298 10.107 7.892 1.00 0.00 N ATOM 0 H LYS A 23 2.342 8.089 6.595 1.00 0.00 H new ATOM 0 HA LYS A 23 4.164 5.855 6.560 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.113 7.262 8.576 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.329 7.803 6.923 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.688 9.695 8.280 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.375 9.330 7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.128 7.856 9.708 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.196 9.589 9.964 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.214 8.026 8.281 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.883 9.038 9.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.383 10.549 8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.061 10.800 8.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.297 9.787 6.902 1.00 0.00 H new ATOM 335 N VAL A 24 1.769 5.669 8.554 1.00 0.00 N ATOM 336 CA VAL A 24 1.160 4.914 9.642 1.00 0.00 C ATOM 337 C VAL A 24 0.551 3.621 9.111 1.00 0.00 C ATOM 338 O VAL A 24 -0.066 3.609 8.050 1.00 0.00 O ATOM 339 CB VAL A 24 0.066 5.732 10.367 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.658 4.878 11.401 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.667 6.966 11.021 1.00 0.00 C ATOM 0 H VAL A 24 1.102 6.132 7.936 1.00 0.00 H new ATOM 0 HA VAL A 24 1.949 4.686 10.359 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.663 6.055 9.624 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.422 5.477 11.897 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.127 4.028 10.906 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.057 4.518 12.141 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.118 7.529 11.526 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.421 6.662 11.748 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.130 7.593 10.259 1.00 0.00 H new ATOM 351 N GLU A 25 0.733 2.534 9.849 1.00 0.00 N ATOM 352 CA GLU A 25 0.203 1.238 9.445 1.00 0.00 C ATOM 353 C GLU A 25 -1.316 1.284 9.291 1.00 0.00 C ATOM 354 O GLU A 25 -1.867 0.730 8.340 1.00 0.00 O ATOM 355 CB GLU A 25 0.591 0.167 10.466 1.00 0.00 C ATOM 356 CG GLU A 25 0.125 -1.230 10.091 1.00 0.00 C ATOM 357 CD GLU A 25 0.730 -2.303 10.975 1.00 0.00 C ATOM 358 OE1 GLU A 25 1.021 -3.403 10.460 1.00 0.00 O ATOM 359 OE2 GLU A 25 0.914 -2.042 12.183 1.00 0.00 O ATOM 0 H GLU A 25 1.244 2.524 10.732 1.00 0.00 H new ATOM 0 HA GLU A 25 0.636 0.986 8.477 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.675 0.161 10.579 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.171 0.433 11.436 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.962 -1.277 10.160 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.387 -1.430 9.052 1.00 0.00 H new ATOM 366 N ALA A 26 -1.991 1.936 10.233 1.00 0.00 N ATOM 367 CA ALA A 26 -3.448 2.034 10.194 1.00 0.00 C ATOM 368 C ALA A 26 -3.922 2.902 9.031 1.00 0.00 C ATOM 369 O ALA A 26 -4.925 2.594 8.381 1.00 0.00 O ATOM 370 CB ALA A 26 -3.967 2.594 11.509 1.00 0.00 C ATOM 0 H ALA A 26 -1.556 2.402 11.029 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.847 1.031 10.044 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.054 2.664 11.471 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.674 1.935 12.326 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.545 3.586 11.674 1.00 0.00 H new ATOM 376 N LYS A 27 -3.190 3.978 8.760 1.00 0.00 N ATOM 377 CA LYS A 27 -3.541 4.874 7.666 1.00 0.00 C ATOM 378 C LYS A 27 -3.189 4.232 6.335 1.00 0.00 C ATOM 379 O LYS A 27 -3.895 4.401 5.339 1.00 0.00 O ATOM 380 CB LYS A 27 -2.811 6.210 7.819 1.00 0.00 C ATOM 381 CG LYS A 27 -3.395 7.324 6.966 1.00 0.00 C ATOM 382 CD LYS A 27 -2.531 8.576 7.012 1.00 0.00 C ATOM 383 CE LYS A 27 -2.390 9.107 8.430 1.00 0.00 C ATOM 384 NZ LYS A 27 -3.670 9.669 8.944 1.00 0.00 N ATOM 0 H LYS A 27 -2.355 4.249 9.280 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.615 5.060 7.695 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.840 6.512 8.866 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.762 6.074 7.555 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.488 6.983 5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.400 7.562 7.315 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.544 8.353 6.607 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.970 9.345 6.377 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.057 8.303 9.087 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.620 9.878 8.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.515 10.081 9.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.010 10.407 8.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.380 8.912 9.010 1.00 0.00 H new ATOM 398 N PHE A 28 -2.102 3.473 6.335 1.00 0.00 N ATOM 399 CA PHE A 28 -1.658 2.779 5.142 1.00 0.00 C ATOM 400 C PHE A 28 -2.636 1.662 4.809 1.00 0.00 C ATOM 401 O PHE A 28 -3.089 1.534 3.673 1.00 0.00 O ATOM 402 CB PHE A 28 -0.251 2.213 5.346 1.00 0.00 C ATOM 403 CG PHE A 28 0.252 1.420 4.176 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.359 0.043 4.254 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.616 2.052 2.998 1.00 0.00 C ATOM 406 CE1 PHE A 28 0.820 -0.692 3.181 1.00 0.00 C ATOM 407 CE2 PHE A 28 1.078 1.322 1.919 1.00 0.00 C ATOM 408 CZ PHE A 28 1.180 -0.051 2.011 1.00 0.00 C ATOM 0 H PHE A 28 -1.512 3.324 7.153 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.625 3.484 4.311 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.438 3.035 5.540 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.248 1.579 6.232 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.078 -0.463 5.166 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.538 3.126 2.922 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.899 -1.767 3.256 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.359 1.825 1.006 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.541 -0.624 1.170 1.00 0.00 H new ATOM 418 N ILE A 29 -2.974 0.869 5.821 1.00 0.00 N ATOM 419 CA ILE A 29 -3.915 -0.226 5.650 1.00 0.00 C ATOM 420 C ILE A 29 -5.264 0.312 5.182 1.00 0.00 C ATOM 421 O ILE A 29 -5.903 -0.267 4.304 1.00 0.00 O ATOM 422 CB ILE A 29 -4.102 -1.022 6.969 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.890 -1.924 7.261 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.373 -1.861 6.922 1.00 0.00 C ATOM 425 CD1 ILE A 29 -1.645 -1.598 6.460 1.00 0.00 C ATOM 0 H ILE A 29 -2.608 0.967 6.768 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.508 -0.901 4.897 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.188 -0.294 7.775 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.651 -1.854 8.322 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.170 -2.959 7.065 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.482 -2.409 7.858 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.235 -1.208 6.782 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.313 -2.566 6.093 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.845 -2.286 6.734 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.860 -1.698 5.396 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.333 -0.576 6.673 1.00 0.00 H new ATOM 437 N ASN A 30 -5.689 1.425 5.775 1.00 0.00 N ATOM 438 CA ASN A 30 -6.962 2.039 5.418 1.00 0.00 C ATOM 439 C ASN A 30 -6.948 2.548 3.977 1.00 0.00 C ATOM 440 O ASN A 30 -7.937 2.412 3.256 1.00 0.00 O ATOM 441 CB ASN A 30 -7.277 3.193 6.372 1.00 0.00 C ATOM 442 CG ASN A 30 -8.039 2.738 7.601 1.00 0.00 C ATOM 443 OD1 ASN A 30 -8.178 1.541 7.852 1.00 0.00 O ATOM 444 ND2 ASN A 30 -8.537 3.695 8.376 1.00 0.00 N ATOM 0 H ASN A 30 -5.171 1.918 6.503 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.736 1.277 5.503 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.346 3.669 6.681 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.861 3.947 5.845 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.059 3.450 9.218 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.398 4.675 8.130 1.00 0.00 H new ATOM 451 N TYR A 31 -5.830 3.140 3.563 1.00 0.00 N ATOM 452 CA TYR A 31 -5.708 3.672 2.207 1.00 0.00 C ATOM 453 C TYR A 31 -5.686 2.548 1.168 1.00 0.00 C ATOM 454 O TYR A 31 -6.396 2.610 0.165 1.00 0.00 O ATOM 455 CB TYR A 31 -4.469 4.584 2.107 1.00 0.00 C ATOM 456 CG TYR A 31 -3.404 4.165 1.106 1.00 0.00 C ATOM 457 CD1 TYR A 31 -2.115 3.870 1.531 1.00 0.00 C ATOM 458 CD2 TYR A 31 -3.675 4.092 -0.256 1.00 0.00 C ATOM 459 CE1 TYR A 31 -1.129 3.513 0.634 1.00 0.00 C ATOM 460 CE2 TYR A 31 -2.694 3.731 -1.160 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.423 3.445 -0.709 1.00 0.00 C ATOM 462 OH TYR A 31 -0.441 3.091 -1.606 1.00 0.00 O ATOM 0 H TYR A 31 -5.000 3.263 4.143 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.587 4.278 1.987 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.804 5.589 1.850 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.008 4.644 3.093 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.880 3.921 2.584 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.668 4.321 -0.613 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.132 3.288 0.984 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.922 3.673 -2.214 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.230 3.857 -2.179 1.00 0.00 H new ATOM 472 N VAL A 32 -4.877 1.522 1.412 1.00 0.00 N ATOM 473 CA VAL A 32 -4.784 0.393 0.489 1.00 0.00 C ATOM 474 C VAL A 32 -6.092 -0.387 0.440 1.00 0.00 C ATOM 475 O VAL A 32 -6.574 -0.751 -0.633 1.00 0.00 O ATOM 476 CB VAL A 32 -3.650 -0.570 0.887 1.00 0.00 C ATOM 477 CG1 VAL A 32 -3.443 -1.629 -0.186 1.00 0.00 C ATOM 478 CG2 VAL A 32 -2.364 0.197 1.144 1.00 0.00 C ATOM 0 H VAL A 32 -4.279 1.447 2.235 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.571 0.811 -0.495 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.936 -1.075 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.638 -2.299 0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.362 -2.201 -0.315 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.181 -1.147 -1.128 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.574 -0.500 1.424 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.072 0.732 0.240 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.521 0.911 1.953 1.00 0.00 H new ATOM 488 N LYS A 33 -6.655 -0.648 1.613 1.00 0.00 N ATOM 489 CA LYS A 33 -7.905 -1.396 1.721 1.00 0.00 C ATOM 490 C LYS A 33 -9.059 -0.666 1.040 1.00 0.00 C ATOM 491 O LYS A 33 -9.969 -1.291 0.501 1.00 0.00 O ATOM 492 CB LYS A 33 -8.250 -1.646 3.191 1.00 0.00 C ATOM 493 CG LYS A 33 -7.542 -2.851 3.787 1.00 0.00 C ATOM 494 CD LYS A 33 -7.745 -2.929 5.292 1.00 0.00 C ATOM 495 CE LYS A 33 -9.147 -3.401 5.641 1.00 0.00 C ATOM 496 NZ LYS A 33 -9.653 -2.769 6.890 1.00 0.00 N ATOM 0 H LYS A 33 -6.265 -0.352 2.508 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.760 -2.350 1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.992 -0.760 3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.327 -1.786 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.917 -3.762 3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.476 -2.795 3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.012 -3.611 5.724 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.569 -1.949 5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.823 -3.169 4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.146 -4.485 5.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.612 -3.118 7.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.023 -3.011 7.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.679 -1.736 6.771 1.00 0.00 H new ATOM 510 N ASN A 34 -9.033 0.657 1.082 1.00 0.00 N ATOM 511 CA ASN A 34 -10.096 1.451 0.479 1.00 0.00 C ATOM 512 C ASN A 34 -9.955 1.531 -1.040 1.00 0.00 C ATOM 513 O ASN A 34 -10.938 1.396 -1.770 1.00 0.00 O ATOM 514 CB ASN A 34 -10.101 2.862 1.073 1.00 0.00 C ATOM 515 CG ASN A 34 -11.133 3.023 2.173 1.00 0.00 C ATOM 516 OD1 ASN A 34 -11.869 4.009 2.209 1.00 0.00 O ATOM 517 ND2 ASN A 34 -11.191 2.052 3.077 1.00 0.00 N ATOM 0 H ASN A 34 -8.293 1.202 1.524 1.00 0.00 H new ATOM 0 HA ASN A 34 -11.041 0.955 0.701 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.112 3.089 1.471 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.301 3.585 0.282 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.865 2.106 3.840 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.561 1.253 3.008 1.00 0.00 H new ATOM 524 N CYS A 35 -8.738 1.780 -1.511 1.00 0.00 N ATOM 525 CA CYS A 35 -8.485 1.912 -2.944 1.00 0.00 C ATOM 526 C CYS A 35 -8.354 0.566 -3.661 1.00 0.00 C ATOM 527 O CYS A 35 -8.862 0.404 -4.771 1.00 0.00 O ATOM 528 CB CYS A 35 -7.220 2.740 -3.175 1.00 0.00 C ATOM 529 SG CYS A 35 -7.435 4.511 -2.883 1.00 0.00 S ATOM 0 H CYS A 35 -7.912 1.895 -0.924 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.354 2.415 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.431 2.368 -2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.882 2.590 -4.200 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.311 5.126 -3.102 1.00 0.00 H new ATOM 535 N PHE A 36 -7.647 -0.386 -3.055 1.00 0.00 N ATOM 536 CA PHE A 36 -7.438 -1.688 -3.693 1.00 0.00 C ATOM 537 C PHE A 36 -8.151 -2.831 -2.970 1.00 0.00 C ATOM 538 O PHE A 36 -8.143 -3.966 -3.448 1.00 0.00 O ATOM 539 CB PHE A 36 -5.942 -1.988 -3.788 1.00 0.00 C ATOM 540 CG PHE A 36 -5.116 -0.788 -4.152 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.813 0.170 -3.199 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.649 -0.614 -5.445 1.00 0.00 C ATOM 543 CE1 PHE A 36 -4.059 1.279 -3.527 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.893 0.494 -5.780 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.598 1.442 -4.819 1.00 0.00 C ATOM 0 H PHE A 36 -7.214 -0.285 -2.137 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.873 -1.623 -4.690 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.596 -2.382 -2.832 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.782 -2.769 -4.531 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.171 0.048 -2.187 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.878 -1.352 -6.199 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.830 2.019 -2.774 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.534 0.618 -6.791 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.008 2.309 -5.078 1.00 0.00 H new ATOM 555 N ARG A 37 -8.765 -2.545 -1.829 1.00 0.00 N ATOM 556 CA ARG A 37 -9.470 -3.579 -1.077 1.00 0.00 C ATOM 557 C ARG A 37 -8.517 -4.693 -0.650 1.00 0.00 C ATOM 558 O ARG A 37 -8.917 -5.851 -0.531 1.00 0.00 O ATOM 559 CB ARG A 37 -10.610 -4.160 -1.917 1.00 0.00 C ATOM 560 CG ARG A 37 -11.921 -4.288 -1.159 1.00 0.00 C ATOM 561 CD ARG A 37 -12.084 -5.674 -0.557 1.00 0.00 C ATOM 562 NE ARG A 37 -12.632 -6.629 -1.518 1.00 0.00 N ATOM 563 CZ ARG A 37 -12.550 -7.950 -1.380 1.00 0.00 C ATOM 564 NH1 ARG A 37 -11.941 -8.478 -0.324 1.00 0.00 N ATOM 565 NH2 ARG A 37 -13.077 -8.747 -2.299 1.00 0.00 N ATOM 0 H ARG A 37 -8.790 -1.617 -1.406 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.885 -3.120 -0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.765 -3.527 -2.791 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.315 -5.143 -2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.959 -3.540 -0.367 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.753 -4.083 -1.832 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.117 -6.031 -0.203 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.740 -5.617 0.311 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.105 -6.261 -2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -11.533 -7.870 0.386 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.881 -9.491 -0.224 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.546 -8.348 -3.112 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.014 -9.759 -2.193 1.00 0.00 H new ATOM 579 N MET A 38 -7.258 -4.336 -0.415 1.00 0.00 N ATOM 580 CA MET A 38 -6.256 -5.310 0.006 1.00 0.00 C ATOM 581 C MET A 38 -6.505 -5.746 1.446 1.00 0.00 C ATOM 582 O MET A 38 -5.820 -5.302 2.368 1.00 0.00 O ATOM 583 CB MET A 38 -4.849 -4.720 -0.130 1.00 0.00 C ATOM 584 CG MET A 38 -4.345 -4.676 -1.564 1.00 0.00 C ATOM 585 SD MET A 38 -4.069 -6.319 -2.253 1.00 0.00 S ATOM 586 CE MET A 38 -5.613 -6.587 -3.119 1.00 0.00 C ATOM 0 H MET A 38 -6.908 -3.383 -0.509 1.00 0.00 H new ATOM 0 HA MET A 38 -6.334 -6.184 -0.640 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.846 -3.710 0.279 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.157 -5.309 0.472 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.067 -4.143 -2.183 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.414 -4.110 -1.601 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.175 -7.379 -2.624 1.00 0.00 H new ATOM 0 HE2 MET A 38 -6.199 -5.668 -3.112 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.407 -6.878 -4.149 1.00 0.00 H new ATOM 596 N THR A 39 -7.497 -6.613 1.633 1.00 0.00 N ATOM 597 CA THR A 39 -7.847 -7.104 2.962 1.00 0.00 C ATOM 598 C THR A 39 -7.091 -8.387 3.308 1.00 0.00 C ATOM 599 O THR A 39 -7.357 -9.012 4.334 1.00 0.00 O ATOM 600 CB THR A 39 -9.354 -7.349 3.054 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.903 -7.595 1.770 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.113 -6.191 3.665 1.00 0.00 C ATOM 0 H THR A 39 -8.073 -6.990 0.880 1.00 0.00 H new ATOM 0 HA THR A 39 -7.557 -6.339 3.682 1.00 0.00 H new ATOM 0 HB THR A 39 -9.466 -8.217 3.703 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.243 -8.513 1.730 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.176 -6.431 3.700 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.748 -6.010 4.676 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.963 -5.297 3.059 1.00 0.00 H new ATOM 610 N ASP A 40 -6.148 -8.777 2.454 1.00 0.00 N ATOM 611 CA ASP A 40 -5.363 -9.984 2.689 1.00 0.00 C ATOM 612 C ASP A 40 -4.162 -9.678 3.577 1.00 0.00 C ATOM 613 O ASP A 40 -3.375 -8.780 3.280 1.00 0.00 O ATOM 614 CB ASP A 40 -4.893 -10.580 1.360 1.00 0.00 C ATOM 615 CG ASP A 40 -6.049 -11.006 0.477 1.00 0.00 C ATOM 616 OD1 ASP A 40 -5.827 -11.827 -0.438 1.00 0.00 O ATOM 617 OD2 ASP A 40 -7.178 -10.518 0.699 1.00 0.00 O ATOM 0 H ASP A 40 -5.910 -8.277 1.597 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.996 -10.711 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.286 -9.846 0.830 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.253 -11.440 1.557 1.00 0.00 H new ATOM 622 N GLN A 41 -4.029 -10.423 4.671 1.00 0.00 N ATOM 623 CA GLN A 41 -2.923 -10.217 5.602 1.00 0.00 C ATOM 624 C GLN A 41 -1.582 -10.272 4.878 1.00 0.00 C ATOM 625 O GLN A 41 -0.643 -9.562 5.237 1.00 0.00 O ATOM 626 CB GLN A 41 -2.959 -11.272 6.709 1.00 0.00 C ATOM 627 CG GLN A 41 -4.266 -11.297 7.484 1.00 0.00 C ATOM 628 CD GLN A 41 -4.263 -10.343 8.663 1.00 0.00 C ATOM 629 OE1 GLN A 41 -4.112 -10.759 9.812 1.00 0.00 O ATOM 630 NE2 GLN A 41 -4.431 -9.056 8.383 1.00 0.00 N ATOM 0 H GLN A 41 -4.670 -11.172 4.934 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.035 -9.228 6.046 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -2.789 -12.254 6.269 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.139 -11.087 7.402 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.086 -11.039 6.814 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.453 -12.310 7.841 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -4.553 -8.756 7.416 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.438 -8.367 9.135 1.00 0.00 H new ATOM 639 N GLU A 42 -1.502 -11.110 3.851 1.00 0.00 N ATOM 640 CA GLU A 42 -0.279 -11.244 3.071 1.00 0.00 C ATOM 641 C GLU A 42 -0.018 -9.976 2.267 1.00 0.00 C ATOM 642 O GLU A 42 1.100 -9.460 2.241 1.00 0.00 O ATOM 643 CB GLU A 42 -0.369 -12.451 2.136 1.00 0.00 C ATOM 644 CG GLU A 42 0.228 -13.720 2.722 1.00 0.00 C ATOM 645 CD GLU A 42 0.652 -14.711 1.656 1.00 0.00 C ATOM 646 OE1 GLU A 42 1.772 -15.254 1.762 1.00 0.00 O ATOM 647 OE2 GLU A 42 -0.135 -14.944 0.715 1.00 0.00 O ATOM 0 H GLU A 42 -2.269 -11.706 3.540 1.00 0.00 H new ATOM 0 HA GLU A 42 0.551 -11.398 3.760 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.415 -12.632 1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.143 -12.216 1.203 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.091 -13.461 3.336 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.502 -14.190 3.380 1.00 0.00 H new ATOM 654 N ALA A 43 -1.063 -9.479 1.612 1.00 0.00 N ATOM 655 CA ALA A 43 -0.956 -8.271 0.808 1.00 0.00 C ATOM 656 C ALA A 43 -0.659 -7.061 1.684 1.00 0.00 C ATOM 657 O ALA A 43 0.156 -6.213 1.328 1.00 0.00 O ATOM 658 CB ALA A 43 -2.233 -8.049 0.012 1.00 0.00 C ATOM 0 H ALA A 43 -1.994 -9.896 1.624 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.128 -8.398 0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.137 -7.142 -0.584 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.403 -8.900 -0.647 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.075 -7.946 0.696 1.00 0.00 H new ATOM 664 N ILE A 44 -1.325 -6.991 2.833 1.00 0.00 N ATOM 665 CA ILE A 44 -1.129 -5.886 3.763 1.00 0.00 C ATOM 666 C ILE A 44 0.281 -5.910 4.345 1.00 0.00 C ATOM 667 O ILE A 44 0.937 -4.873 4.449 1.00 0.00 O ATOM 668 CB ILE A 44 -2.157 -5.927 4.912 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.580 -5.883 4.351 1.00 0.00 C ATOM 670 CG2 ILE A 44 -1.930 -4.772 5.878 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.645 -6.209 5.376 1.00 0.00 C ATOM 0 H ILE A 44 -2.004 -7.686 3.141 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.271 -4.963 3.200 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.026 -6.860 5.459 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.771 -4.890 3.944 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.657 -6.587 3.523 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.666 -4.819 6.681 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -0.927 -4.842 6.300 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.034 -3.827 5.346 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.628 -6.159 4.908 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.480 -7.213 5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.595 -5.490 6.194 1.00 0.00 H new ATOM 683 N GLN A 45 0.745 -7.098 4.719 1.00 0.00 N ATOM 684 CA GLN A 45 2.081 -7.248 5.283 1.00 0.00 C ATOM 685 C GLN A 45 3.137 -6.861 4.256 1.00 0.00 C ATOM 686 O GLN A 45 4.101 -6.164 4.572 1.00 0.00 O ATOM 687 CB GLN A 45 2.305 -8.688 5.750 1.00 0.00 C ATOM 688 CG GLN A 45 1.684 -8.995 7.103 1.00 0.00 C ATOM 689 CD GLN A 45 2.099 -8.005 8.174 1.00 0.00 C ATOM 690 OE1 GLN A 45 3.199 -8.087 8.720 1.00 0.00 O ATOM 691 NE2 GLN A 45 1.216 -7.060 8.480 1.00 0.00 N ATOM 0 H GLN A 45 0.218 -7.968 4.642 1.00 0.00 H new ATOM 0 HA GLN A 45 2.168 -6.584 6.143 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.891 -9.370 5.007 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.376 -8.882 5.799 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.598 -8.989 7.010 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.972 -10.000 7.411 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.315 -7.029 8.002 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.439 -6.365 9.193 1.00 0.00 H new ATOM 700 N ASP A 46 2.942 -7.310 3.021 1.00 0.00 N ATOM 701 CA ASP A 46 3.872 -7.003 1.943 1.00 0.00 C ATOM 702 C ASP A 46 3.790 -5.525 1.575 1.00 0.00 C ATOM 703 O ASP A 46 4.810 -4.865 1.376 1.00 0.00 O ATOM 704 CB ASP A 46 3.569 -7.868 0.716 1.00 0.00 C ATOM 705 CG ASP A 46 4.822 -8.461 0.103 1.00 0.00 C ATOM 706 OD1 ASP A 46 4.743 -9.582 -0.441 1.00 0.00 O ATOM 707 OD2 ASP A 46 5.882 -7.803 0.166 1.00 0.00 O ATOM 0 H ASP A 46 2.149 -7.887 2.743 1.00 0.00 H new ATOM 0 HA ASP A 46 4.883 -7.223 2.286 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.891 -8.673 1.001 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.052 -7.266 -0.031 1.00 0.00 H new ATOM 712 N LEU A 47 2.566 -5.010 1.494 1.00 0.00 N ATOM 713 CA LEU A 47 2.351 -3.610 1.158 1.00 0.00 C ATOM 714 C LEU A 47 2.917 -2.708 2.249 1.00 0.00 C ATOM 715 O LEU A 47 3.484 -1.647 1.969 1.00 0.00 O ATOM 716 CB LEU A 47 0.852 -3.338 0.978 1.00 0.00 C ATOM 717 CG LEU A 47 0.344 -3.380 -0.466 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.638 -2.063 -1.169 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.964 -4.544 -1.224 1.00 0.00 C ATOM 0 H LEU A 47 1.711 -5.542 1.657 1.00 0.00 H new ATOM 0 HA LEU A 47 2.868 -3.393 0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.295 -4.070 1.562 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.625 -2.357 1.396 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.736 -3.528 -0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.271 -2.108 -2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.140 -1.250 -0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.714 -1.886 -1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.588 -4.553 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.048 -4.434 -1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.700 -5.480 -0.732 1.00 0.00 H new ATOM 731 N TRP A 48 2.779 -3.146 3.497 1.00 0.00 N ATOM 732 CA TRP A 48 3.293 -2.379 4.619 1.00 0.00 C ATOM 733 C TRP A 48 4.812 -2.411 4.610 1.00 0.00 C ATOM 734 O TRP A 48 5.468 -1.388 4.807 1.00 0.00 O ATOM 735 CB TRP A 48 2.755 -2.915 5.948 1.00 0.00 C ATOM 736 CG TRP A 48 3.216 -2.114 7.130 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.631 -2.598 8.337 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.313 -0.686 7.215 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.982 -1.560 9.166 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.796 -0.377 8.500 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.041 0.363 6.330 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.013 0.935 8.919 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.256 1.660 6.744 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.739 1.938 8.029 1.00 0.00 C ATOM 0 H TRP A 48 2.319 -4.020 3.752 1.00 0.00 H new ATOM 0 HA TRP A 48 2.955 -1.348 4.516 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.665 -2.916 5.919 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.072 -3.951 6.071 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.677 -3.644 8.602 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.325 -1.655 10.122 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.668 0.159 5.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.384 1.152 9.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.049 2.475 6.067 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.898 2.965 8.324 1.00 0.00 H new ATOM 755 N GLN A 49 5.366 -3.590 4.351 1.00 0.00 N ATOM 756 CA GLN A 49 6.810 -3.748 4.282 1.00 0.00 C ATOM 757 C GLN A 49 7.358 -2.901 3.142 1.00 0.00 C ATOM 758 O GLN A 49 8.470 -2.379 3.216 1.00 0.00 O ATOM 759 CB GLN A 49 7.180 -5.218 4.073 1.00 0.00 C ATOM 760 CG GLN A 49 8.552 -5.583 4.614 1.00 0.00 C ATOM 761 CD GLN A 49 8.693 -7.068 4.889 1.00 0.00 C ATOM 762 OE1 GLN A 49 8.471 -7.898 4.008 1.00 0.00 O ATOM 763 NE2 GLN A 49 9.065 -7.410 6.118 1.00 0.00 N ATOM 0 H GLN A 49 4.837 -4.447 4.186 1.00 0.00 H new ATOM 0 HA GLN A 49 7.249 -3.416 5.223 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.430 -5.845 4.555 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.147 -5.444 3.007 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.315 -5.276 3.898 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.736 -5.028 5.534 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.239 -6.688 6.818 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.177 -8.394 6.362 1.00 0.00 H new ATOM 772 N TRP A 50 6.553 -2.758 2.090 1.00 0.00 N ATOM 773 CA TRP A 50 6.938 -1.961 0.935 1.00 0.00 C ATOM 774 C TRP A 50 7.004 -0.485 1.311 1.00 0.00 C ATOM 775 O TRP A 50 7.948 0.214 0.946 1.00 0.00 O ATOM 776 CB TRP A 50 5.946 -2.170 -0.211 1.00 0.00 C ATOM 777 CG TRP A 50 6.269 -1.366 -1.434 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.376 -1.485 -2.224 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.478 -0.318 -2.006 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.322 -0.575 -3.253 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.166 0.153 -3.141 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.254 0.267 -1.670 1.00 0.00 C ATOM 783 CZ2 TRP A 50 5.670 1.181 -3.939 1.00 0.00 C ATOM 784 CZ3 TRP A 50 3.763 1.288 -2.463 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.470 1.735 -3.586 1.00 0.00 C ATOM 0 H TRP A 50 5.630 -3.186 2.017 1.00 0.00 H new ATOM 0 HA TRP A 50 7.925 -2.283 0.604 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.926 -3.227 -0.476 1.00 0.00 H new ATOM 0 HB3 TRP A 50 4.945 -1.908 0.133 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.177 -2.191 -2.064 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.027 -0.460 -3.981 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.701 -0.072 -0.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.213 1.528 -4.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.819 1.748 -2.212 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.059 2.534 -4.186 1.00 0.00 H new ATOM 796 N ARG A 51 5.999 -0.016 2.050 1.00 0.00 N ATOM 797 CA ARG A 51 5.962 1.381 2.475 1.00 0.00 C ATOM 798 C ARG A 51 7.065 1.669 3.490 1.00 0.00 C ATOM 799 O ARG A 51 7.668 2.742 3.480 1.00 0.00 O ATOM 800 CB ARG A 51 4.600 1.731 3.082 1.00 0.00 C ATOM 801 CG ARG A 51 4.005 3.015 2.524 1.00 0.00 C ATOM 802 CD ARG A 51 3.881 4.090 3.593 1.00 0.00 C ATOM 803 NE ARG A 51 5.014 5.013 3.580 1.00 0.00 N ATOM 804 CZ ARG A 51 6.079 4.904 4.375 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.171 3.909 5.249 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.057 5.795 4.294 1.00 0.00 N ATOM 0 H ARG A 51 5.207 -0.577 2.364 1.00 0.00 H new ATOM 0 HA ARG A 51 6.124 1.999 1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.907 0.909 2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.705 1.827 4.163 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.630 3.382 1.710 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.022 2.807 2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.958 4.648 3.439 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.809 3.619 4.573 1.00 0.00 H new ATOM 0 HE ARG A 51 4.988 5.791 2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.423 3.219 5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.990 3.834 5.853 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.994 6.562 3.625 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.873 5.714 4.901 1.00 0.00 H new ATOM 820 N LYS A 52 7.321 0.702 4.365 1.00 0.00 N ATOM 821 CA LYS A 52 8.349 0.844 5.389 1.00 0.00 C ATOM 822 C LYS A 52 9.737 0.814 4.764 1.00 0.00 C ATOM 823 O LYS A 52 10.670 1.444 5.263 1.00 0.00 O ATOM 824 CB LYS A 52 8.219 -0.268 6.432 1.00 0.00 C ATOM 825 CG LYS A 52 6.950 -0.174 7.264 1.00 0.00 C ATOM 826 CD LYS A 52 7.202 -0.565 8.712 1.00 0.00 C ATOM 827 CE LYS A 52 7.138 -2.072 8.904 1.00 0.00 C ATOM 828 NZ LYS A 52 8.470 -2.646 9.240 1.00 0.00 N ATOM 0 H LYS A 52 6.829 -0.191 4.385 1.00 0.00 H new ATOM 0 HA LYS A 52 8.210 1.807 5.881 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.242 -1.234 5.927 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.083 -0.235 7.096 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.562 0.844 7.223 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.186 -0.824 6.838 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.180 -0.199 9.023 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.463 -0.084 9.353 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.430 -2.307 9.699 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.761 -2.538 7.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.384 -3.675 9.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.139 -2.444 8.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.819 -2.220 10.122 1.00 0.00 H new ATOM 842 N SER A 53 9.860 0.086 3.661 1.00 0.00 N ATOM 843 CA SER A 53 11.127 -0.020 2.951 1.00 0.00 C ATOM 844 C SER A 53 11.185 0.986 1.805 1.00 0.00 C ATOM 845 O SER A 53 12.241 1.202 1.210 1.00 0.00 O ATOM 846 CB SER A 53 11.319 -1.439 2.412 1.00 0.00 C ATOM 847 OG SER A 53 11.301 -2.390 3.462 1.00 0.00 O ATOM 0 H SER A 53 9.095 -0.441 3.239 1.00 0.00 H new ATOM 0 HA SER A 53 11.931 0.202 3.652 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.531 -1.669 1.695 1.00 0.00 H new ATOM 0 HB3 SER A 53 12.266 -1.503 1.876 1.00 0.00 H new ATOM 0 HG SER A 53 10.374 -2.638 3.663 1.00 0.00 H new ATOM 853 N LEU A 54 10.042 1.600 1.499 1.00 0.00 N ATOM 854 CA LEU A 54 9.967 2.582 0.423 1.00 0.00 C ATOM 855 C LEU A 54 10.948 3.728 0.660 1.00 0.00 C ATOM 856 O LEU A 54 11.480 3.826 1.786 1.00 0.00 O ATOM 857 CB LEU A 54 8.543 3.130 0.302 1.00 0.00 C ATOM 858 CG LEU A 54 8.046 3.333 -1.132 1.00 0.00 C ATOM 859 CD1 LEU A 54 6.579 2.947 -1.249 1.00 0.00 C ATOM 860 CD2 LEU A 54 8.256 4.775 -1.569 1.00 0.00 C ATOM 861 OXT LEU A 54 11.177 4.515 -0.282 1.00 0.00 O ATOM 0 H LEU A 54 9.159 1.434 1.981 1.00 0.00 H new ATOM 0 HA LEU A 54 10.238 2.084 -0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.863 2.448 0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.491 4.084 0.827 1.00 0.00 H new ATOM 0 HG LEU A 54 8.624 2.686 -1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.244 3.098 -2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.456 1.899 -0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.985 3.568 -0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.897 4.902 -2.590 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.704 5.440 -0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 54 9.318 5.018 -1.525 1.00 0.00 H new TER 873 LEU A 54