USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 368 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 36 THR OG1 : rot 180:sc= 0.0297 USER MOD Set 1.2: A 38 THR OG1 : rot -85:sc= -0.186 USER MOD Set 1.3: A 39 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 HIS : no HD1:sc= 0 K(o=-2.7,f=-3.3) USER MOD Set 2.2: A 44 LYS NZ :NH3+ -156:sc= -2.69! (180deg=-4.35!) USER MOD Set 3.1: A 4 GLN : amide:sc= -1 K(o=-6.3,f=-7.6!) USER MOD Set 3.2: A 56 MET CE :methyl -133:sc= -5.3! (180deg=-7.1!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 147:sc= -0.0799 (180deg=-0.312) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.000427 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0412 USER MOD Single : A 21 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0635) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0205 USER MOD Single : A 27 GLN : amide:sc= -0.0807 K(o=-0.081,f=-1.1!) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= -8.04! (180deg=-11!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 30:sc= -1.24 USER MOD Single : A 53 GLN : amide:sc= -0.0391 X(o=-0.039,f=0) USER MOD Single : A 54 THR OG1 : rot -98:sc= 1.2 USER MOD Single : A 57 THR OG1 : rot 180:sc=-0.00142 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.377 13.687 1.508 1.00 0.00 N ATOM 2 CA MET A 1 4.213 12.800 2.688 1.00 0.00 C ATOM 3 C MET A 1 4.119 11.336 2.270 1.00 0.00 C ATOM 4 O MET A 1 3.433 10.998 1.306 1.00 0.00 O ATOM 5 CB MET A 1 2.944 13.216 3.436 1.00 0.00 C ATOM 6 CG MET A 1 1.702 13.242 2.559 1.00 0.00 C ATOM 7 SD MET A 1 0.206 13.634 3.486 1.00 0.00 S ATOM 8 CE MET A 1 -1.016 12.694 2.572 1.00 0.00 C ATOM 0 H1 MET A 1 3.904 14.595 1.688 1.00 0.00 H new ATOM 0 H2 MET A 1 5.389 13.852 1.336 1.00 0.00 H new ATOM 0 H3 MET A 1 3.953 13.235 0.673 1.00 0.00 H new ATOM 0 HA MET A 1 5.084 12.901 3.335 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.779 12.528 4.265 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.095 14.205 3.868 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.837 13.978 1.766 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.582 12.272 2.076 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.997 12.835 3.026 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.041 13.038 1.538 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.754 11.636 2.596 1.00 0.00 H new ATOM 20 N THR A 2 4.812 10.471 3.003 1.00 0.00 N ATOM 21 CA THR A 2 4.804 9.042 2.711 1.00 0.00 C ATOM 22 C THR A 2 3.878 8.296 3.665 1.00 0.00 C ATOM 23 O THR A 2 4.270 7.945 4.778 1.00 0.00 O ATOM 24 CB THR A 2 6.221 8.471 2.808 1.00 0.00 C ATOM 25 OG1 THR A 2 6.181 7.065 2.981 1.00 0.00 O ATOM 26 CG2 THR A 2 7.027 9.053 3.949 1.00 0.00 C ATOM 0 H THR A 2 5.386 10.734 3.804 1.00 0.00 H new ATOM 0 HA THR A 2 4.434 8.908 1.695 1.00 0.00 H new ATOM 0 HB THR A 2 6.707 8.742 1.871 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.095 6.716 3.040 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.020 8.604 3.959 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.117 10.131 3.818 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.525 8.843 4.893 1.00 0.00 H new ATOM 31 N ARG A 3 2.649 8.058 3.222 1.00 0.00 N ATOM 32 CA ARG A 3 1.665 7.357 4.038 1.00 0.00 C ATOM 33 C ARG A 3 1.233 6.052 3.376 1.00 0.00 C ATOM 34 O ARG A 3 0.948 5.066 4.056 1.00 0.00 O ATOM 35 CB ARG A 3 0.445 8.248 4.276 1.00 0.00 C ATOM 36 CG ARG A 3 0.536 9.079 5.546 1.00 0.00 C ATOM 37 CD ARG A 3 1.541 10.211 5.400 1.00 0.00 C ATOM 38 NE ARG A 3 1.261 11.313 6.314 1.00 0.00 N ATOM 39 CZ ARG A 3 1.504 11.267 7.621 1.00 0.00 C ATOM 40 NH1 ARG A 3 2.028 10.176 8.161 1.00 0.00 N ATOM 41 NH2 ARG A 3 1.221 12.311 8.387 1.00 0.00 N ATOM 0 H ARG A 3 2.310 8.340 2.302 1.00 0.00 H new ATOM 0 HA ARG A 3 2.129 7.119 4.995 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.321 8.916 3.423 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.447 7.623 4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.445 9.490 5.784 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.825 8.440 6.380 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.545 9.831 5.588 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.526 10.579 4.374 1.00 0.00 H new ATOM 0 HE ARG A 3 0.856 12.167 5.929 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.245 9.370 7.574 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.214 10.142 9.163 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.816 13.151 7.974 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.408 12.274 9.389 1.00 0.00 H new ATOM 55 N GLN A 4 1.182 6.055 2.049 1.00 0.00 N ATOM 56 CA GLN A 4 0.775 4.873 1.298 1.00 0.00 C ATOM 57 C GLN A 4 1.907 3.852 1.196 1.00 0.00 C ATOM 58 O GLN A 4 1.679 2.697 0.838 1.00 0.00 O ATOM 59 CB GLN A 4 0.296 5.268 -0.100 1.00 0.00 C ATOM 60 CG GLN A 4 -1.213 5.204 -0.244 1.00 0.00 C ATOM 61 CD GLN A 4 -1.894 6.499 0.155 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.494 7.154 1.117 1.00 0.00 O ATOM 63 NE2 GLN A 4 -2.931 6.873 -0.585 1.00 0.00 N ATOM 0 H GLN A 4 1.417 6.862 1.471 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.048 4.407 1.840 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.635 6.280 -0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.755 4.608 -0.836 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.466 4.969 -1.278 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.599 4.391 0.371 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.228 6.299 -1.374 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.430 7.735 -0.365 1.00 0.00 H new ATOM 70 N GLU A 5 3.127 4.283 1.496 1.00 0.00 N ATOM 71 CA GLU A 5 4.286 3.403 1.430 1.00 0.00 C ATOM 72 C GLU A 5 4.246 2.349 2.524 1.00 0.00 C ATOM 73 O GLU A 5 4.624 1.197 2.310 1.00 0.00 O ATOM 74 CB GLU A 5 5.565 4.219 1.583 1.00 0.00 C ATOM 75 CG GLU A 5 6.717 3.704 0.738 1.00 0.00 C ATOM 76 CD GLU A 5 7.196 4.719 -0.282 1.00 0.00 C ATOM 77 OE1 GLU A 5 6.861 5.913 -0.133 1.00 0.00 O ATOM 78 OE2 GLU A 5 7.904 4.319 -1.231 1.00 0.00 O ATOM 0 H GLU A 5 3.338 5.237 1.787 1.00 0.00 H new ATOM 0 HA GLU A 5 4.267 2.904 0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.360 5.255 1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.864 4.217 2.631 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.547 3.431 1.390 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.406 2.796 0.222 1.00 0.00 H new ATOM 85 N GLU A 6 3.829 2.766 3.710 1.00 0.00 N ATOM 86 CA GLU A 6 3.793 1.872 4.862 1.00 0.00 C ATOM 87 C GLU A 6 3.015 0.604 4.540 1.00 0.00 C ATOM 88 O GLU A 6 3.539 -0.506 4.652 1.00 0.00 O ATOM 89 CB GLU A 6 3.166 2.579 6.065 1.00 0.00 C ATOM 90 CG GLU A 6 3.622 4.020 6.231 1.00 0.00 C ATOM 91 CD GLU A 6 4.076 4.328 7.643 1.00 0.00 C ATOM 92 OE1 GLU A 6 5.225 3.980 7.988 1.00 0.00 O ATOM 93 OE2 GLU A 6 3.283 4.919 8.406 1.00 0.00 O ATOM 0 H GLU A 6 3.511 3.716 3.902 1.00 0.00 H new ATOM 0 HA GLU A 6 4.818 1.595 5.108 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.081 2.560 5.962 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.410 2.023 6.970 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.439 4.221 5.538 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.805 4.689 5.962 1.00 0.00 H new ATOM 100 N LEU A 7 1.781 0.770 4.089 1.00 0.00 N ATOM 101 CA LEU A 7 0.967 -0.371 3.717 1.00 0.00 C ATOM 102 C LEU A 7 1.437 -0.942 2.387 1.00 0.00 C ATOM 103 O LEU A 7 1.332 -2.145 2.149 1.00 0.00 O ATOM 104 CB LEU A 7 -0.517 -0.030 3.704 1.00 0.00 C ATOM 105 CG LEU A 7 -1.024 0.795 2.541 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.533 0.609 2.433 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.672 2.263 2.729 1.00 0.00 C ATOM 0 H LEU A 7 1.327 1.676 3.973 1.00 0.00 H new ATOM 0 HA LEU A 7 1.094 -1.142 4.477 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.079 -0.964 3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.749 0.505 4.625 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.548 0.461 1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.913 1.198 1.598 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.759 -0.444 2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.007 0.940 3.357 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.046 2.838 1.882 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.128 2.632 3.648 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.411 2.372 2.792 1.00 0.00 H new ATOM 113 N ALA A 8 1.999 -0.089 1.535 1.00 0.00 N ATOM 114 CA ALA A 8 2.617 -0.563 0.304 1.00 0.00 C ATOM 115 C ALA A 8 3.674 -1.603 0.655 1.00 0.00 C ATOM 116 O ALA A 8 3.941 -2.536 -0.103 1.00 0.00 O ATOM 117 CB ALA A 8 3.226 0.585 -0.471 1.00 0.00 C ATOM 0 H ALA A 8 2.039 0.921 1.673 1.00 0.00 H new ATOM 0 HA ALA A 8 1.858 -1.017 -0.333 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.681 0.206 -1.386 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.449 1.306 -0.724 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.988 1.072 0.138 1.00 0.00 H new ATOM 123 N ALA A 9 4.269 -1.439 1.830 1.00 0.00 N ATOM 124 CA ALA A 9 5.188 -2.430 2.344 1.00 0.00 C ATOM 125 C ALA A 9 4.377 -3.649 2.730 1.00 0.00 C ATOM 126 O ALA A 9 4.749 -4.785 2.433 1.00 0.00 O ATOM 127 CB ALA A 9 5.968 -1.877 3.521 1.00 0.00 C ATOM 0 H ALA A 9 4.129 -0.632 2.437 1.00 0.00 H new ATOM 0 HA ALA A 9 5.923 -2.704 1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.654 -2.638 3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.535 -1.002 3.203 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.277 -1.593 4.314 1.00 0.00 H new ATOM 133 N ALA A 10 3.200 -3.387 3.286 1.00 0.00 N ATOM 134 CA ALA A 10 2.252 -4.441 3.579 1.00 0.00 C ATOM 135 C ALA A 10 1.926 -5.182 2.291 1.00 0.00 C ATOM 136 O ALA A 10 1.853 -6.411 2.278 1.00 0.00 O ATOM 137 CB ALA A 10 0.998 -3.873 4.222 1.00 0.00 C ATOM 0 H ALA A 10 2.884 -2.451 3.541 1.00 0.00 H new ATOM 0 HA ALA A 10 2.690 -5.141 4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.299 -4.682 4.434 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.262 -3.369 5.152 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.532 -3.160 3.542 1.00 0.00 H new ATOM 143 N ARG A 11 1.817 -4.438 1.177 1.00 0.00 N ATOM 144 CA ARG A 11 1.619 -5.063 -0.124 1.00 0.00 C ATOM 145 C ARG A 11 2.722 -6.099 -0.329 1.00 0.00 C ATOM 146 O ARG A 11 2.476 -7.213 -0.791 1.00 0.00 O ATOM 147 CB ARG A 11 1.621 -3.997 -1.242 1.00 0.00 C ATOM 148 CG ARG A 11 2.331 -4.390 -2.534 1.00 0.00 C ATOM 149 CD ARG A 11 1.849 -5.731 -3.063 1.00 0.00 C ATOM 150 NE ARG A 11 1.333 -5.631 -4.424 1.00 0.00 N ATOM 151 CZ ARG A 11 2.101 -5.417 -5.487 1.00 0.00 C ATOM 152 NH1 ARG A 11 3.411 -5.277 -5.343 1.00 0.00 N ATOM 153 NH2 ARG A 11 1.559 -5.338 -6.695 1.00 0.00 N ATOM 0 H ARG A 11 1.863 -3.419 1.159 1.00 0.00 H new ATOM 0 HA ARG A 11 0.650 -5.560 -0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.587 -3.745 -1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.088 -3.092 -0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.163 -3.621 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.406 -4.435 -2.358 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.671 -6.446 -3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.069 -6.120 -2.408 1.00 0.00 H new ATOM 0 HE ARG A 11 0.328 -5.731 -4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.831 -5.334 -4.415 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.999 -5.113 -6.160 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.551 -5.442 -6.809 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.150 -5.174 -7.510 1.00 0.00 H new ATOM 167 N ALA A 12 3.934 -5.721 0.065 1.00 0.00 N ATOM 168 CA ALA A 12 5.078 -6.613 -0.023 1.00 0.00 C ATOM 169 C ALA A 12 4.757 -7.929 0.670 1.00 0.00 C ATOM 170 O ALA A 12 5.000 -9.008 0.128 1.00 0.00 O ATOM 171 CB ALA A 12 6.300 -5.959 0.599 1.00 0.00 C ATOM 0 H ALA A 12 4.146 -4.800 0.449 1.00 0.00 H new ATOM 0 HA ALA A 12 5.297 -6.816 -1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.151 -6.636 0.528 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.527 -5.034 0.069 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.100 -5.737 1.647 1.00 0.00 H new ATOM 177 N ALA A 13 4.161 -7.830 1.856 1.00 0.00 N ATOM 178 CA ALA A 13 3.725 -9.013 2.576 1.00 0.00 C ATOM 179 C ALA A 13 2.631 -9.696 1.790 1.00 0.00 C ATOM 180 O ALA A 13 2.688 -10.891 1.556 1.00 0.00 O ATOM 181 CB ALA A 13 3.218 -8.663 3.966 1.00 0.00 C ATOM 0 H ALA A 13 3.972 -6.948 2.332 1.00 0.00 H new ATOM 0 HA ALA A 13 4.579 -9.681 2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.900 -9.572 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.016 -8.187 4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.374 -7.979 3.884 1.00 0.00 H new ATOM 187 N LEU A 14 1.661 -8.905 1.346 1.00 0.00 N ATOM 188 CA LEU A 14 0.534 -9.418 0.579 1.00 0.00 C ATOM 189 C LEU A 14 1.000 -10.278 -0.586 1.00 0.00 C ATOM 190 O LEU A 14 0.562 -11.414 -0.753 1.00 0.00 O ATOM 191 CB LEU A 14 -0.324 -8.263 0.080 1.00 0.00 C ATOM 192 CG LEU A 14 -1.509 -7.919 0.973 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.298 -9.169 1.341 1.00 0.00 C ATOM 194 CD2 LEU A 14 -1.052 -7.179 2.220 1.00 0.00 C ATOM 0 H LEU A 14 1.634 -7.898 1.506 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.064 -10.050 1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.305 -7.379 -0.023 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.695 -8.507 -0.915 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.170 -7.259 0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.138 -8.894 1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.671 -9.644 0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.650 -9.865 1.874 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.916 -6.945 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.360 -7.806 2.782 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.551 -6.255 1.932 1.00 0.00 H new ATOM 200 N HIS A 15 1.898 -9.749 -1.391 1.00 0.00 N ATOM 201 CA HIS A 15 2.463 -10.534 -2.473 1.00 0.00 C ATOM 202 C HIS A 15 3.101 -11.780 -1.893 1.00 0.00 C ATOM 203 O HIS A 15 3.060 -12.853 -2.495 1.00 0.00 O ATOM 204 CB HIS A 15 3.443 -9.686 -3.280 1.00 0.00 C ATOM 205 CG HIS A 15 4.295 -10.477 -4.223 1.00 0.00 C ATOM 206 ND1 HIS A 15 3.779 -11.203 -5.277 1.00 0.00 N ATOM 207 CD2 HIS A 15 5.637 -10.653 -4.269 1.00 0.00 C ATOM 208 CE1 HIS A 15 4.766 -11.792 -5.929 1.00 0.00 C ATOM 209 NE2 HIS A 15 5.903 -11.473 -5.337 1.00 0.00 N ATOM 0 H HIS A 15 2.249 -8.794 -1.321 1.00 0.00 H new ATOM 0 HA HIS A 15 1.684 -10.851 -3.166 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.883 -8.943 -3.848 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.089 -9.141 -2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.363 -10.227 -3.592 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.661 -12.426 -6.797 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.830 -11.786 -5.627 1.00 0.00 H new ATOM 218 N ASP A 16 3.588 -11.654 -0.669 1.00 0.00 N ATOM 219 CA ASP A 16 4.080 -12.796 0.064 1.00 0.00 C ATOM 220 C ASP A 16 2.899 -13.664 0.545 1.00 0.00 C ATOM 221 O ASP A 16 2.988 -14.883 0.547 1.00 0.00 O ATOM 222 CB ASP A 16 4.962 -12.341 1.231 1.00 0.00 C ATOM 223 CG ASP A 16 6.210 -13.191 1.379 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.581 -13.874 0.401 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.814 -13.174 2.471 1.00 0.00 O ATOM 0 H ASP A 16 3.651 -10.769 -0.167 1.00 0.00 H new ATOM 0 HA ASP A 16 4.697 -13.407 -0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.250 -11.301 1.081 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.386 -12.382 2.156 1.00 0.00 H new ATOM 230 N LEU A 17 1.773 -13.032 0.903 1.00 0.00 N ATOM 231 CA LEU A 17 0.595 -13.765 1.374 1.00 0.00 C ATOM 232 C LEU A 17 0.255 -14.873 0.393 1.00 0.00 C ATOM 233 O LEU A 17 -0.146 -15.970 0.779 1.00 0.00 O ATOM 234 CB LEU A 17 -0.600 -12.821 1.533 1.00 0.00 C ATOM 235 CG LEU A 17 -0.979 -12.488 2.971 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.270 -11.237 3.452 1.00 0.00 C ATOM 237 CD2 LEU A 17 -2.476 -12.307 3.095 1.00 0.00 C ATOM 0 H LEU A 17 1.655 -12.019 0.875 1.00 0.00 H new ATOM 0 HA LEU A 17 0.821 -14.201 2.347 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.380 -11.891 1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.464 -13.269 1.041 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.665 -13.323 3.597 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.562 -11.026 4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.808 -11.389 3.404 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.546 -10.395 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.729 -12.070 4.128 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.799 -11.493 2.446 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.979 -13.228 2.800 1.00 0.00 H new ATOM 243 N MET A 18 0.470 -14.579 -0.878 1.00 0.00 N ATOM 244 CA MET A 18 0.225 -15.542 -1.943 1.00 0.00 C ATOM 245 C MET A 18 1.053 -16.811 -1.735 1.00 0.00 C ATOM 246 O MET A 18 0.709 -17.876 -2.247 1.00 0.00 O ATOM 247 CB MET A 18 0.567 -14.920 -3.300 1.00 0.00 C ATOM 248 CG MET A 18 -0.644 -14.700 -4.191 1.00 0.00 C ATOM 249 SD MET A 18 -0.415 -13.340 -5.353 1.00 0.00 S ATOM 250 CE MET A 18 -2.096 -13.085 -5.913 1.00 0.00 C ATOM 0 H MET A 18 0.816 -13.675 -1.201 1.00 0.00 H new ATOM 0 HA MET A 18 -0.831 -15.811 -1.922 1.00 0.00 H new ATOM 0 HB2 MET A 18 1.066 -13.965 -3.137 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.276 -15.566 -3.818 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.853 -15.615 -4.745 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.516 -14.498 -3.569 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.118 -12.272 -6.639 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.467 -13.998 -6.379 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.728 -12.829 -5.063 1.00 0.00 H new ATOM 260 N THR A 19 2.149 -16.686 -0.990 1.00 0.00 N ATOM 261 CA THR A 19 3.039 -17.819 -0.736 1.00 0.00 C ATOM 262 C THR A 19 3.739 -17.678 0.618 1.00 0.00 C ATOM 263 O THR A 19 3.487 -18.456 1.539 1.00 0.00 O ATOM 264 CB THR A 19 4.075 -17.951 -1.866 1.00 0.00 C ATOM 265 OG1 THR A 19 5.305 -18.459 -1.374 1.00 0.00 O ATOM 266 CG2 THR A 19 4.370 -16.649 -2.587 1.00 0.00 C ATOM 0 H THR A 19 2.443 -15.813 -0.552 1.00 0.00 H new ATOM 0 HA THR A 19 2.433 -18.725 -0.709 1.00 0.00 H new ATOM 0 HB THR A 19 3.619 -18.639 -2.578 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.946 -18.535 -2.111 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.109 -16.825 -3.369 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.453 -16.265 -3.034 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.760 -15.920 -1.877 1.00 0.00 H new ATOM 271 N GLY A 20 4.640 -16.705 0.723 1.00 0.00 N ATOM 272 CA GLY A 20 5.343 -16.472 1.974 1.00 0.00 C ATOM 273 C GLY A 20 4.394 -16.152 3.114 1.00 0.00 C ATOM 274 O GLY A 20 4.113 -17.009 3.951 1.00 0.00 O ATOM 0 H GLY A 20 4.896 -16.073 -0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.930 -17.355 2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.045 -15.648 1.846 1.00 0.00 H new ATOM 278 N LYS A 21 3.895 -14.916 3.135 1.00 0.00 N ATOM 279 CA LYS A 21 2.955 -14.480 4.160 1.00 0.00 C ATOM 280 C LYS A 21 1.777 -15.438 4.261 1.00 0.00 C ATOM 281 O LYS A 21 1.780 -16.528 3.688 1.00 0.00 O ATOM 282 CB LYS A 21 2.426 -13.069 3.857 1.00 0.00 C ATOM 283 CG LYS A 21 2.858 -12.027 4.870 1.00 0.00 C ATOM 284 CD LYS A 21 1.699 -11.526 5.699 1.00 0.00 C ATOM 285 CE LYS A 21 2.142 -11.131 7.099 1.00 0.00 C ATOM 286 NZ LYS A 21 2.445 -9.676 7.196 1.00 0.00 N ATOM 0 H LYS A 21 4.129 -14.198 2.449 1.00 0.00 H new ATOM 0 HA LYS A 21 3.493 -14.468 5.108 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.770 -12.766 2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.337 -13.099 3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.616 -12.453 5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.322 -11.188 4.351 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.242 -10.668 5.206 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.935 -12.301 5.763 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.359 -11.387 7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.026 -11.705 7.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.661 -9.431 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.264 -9.451 6.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.621 -9.128 6.876 1.00 0.00 H new ATOM 300 N ARG A 22 0.754 -14.985 4.954 1.00 0.00 N ATOM 301 CA ARG A 22 -0.462 -15.746 5.140 1.00 0.00 C ATOM 302 C ARG A 22 -1.619 -14.806 5.394 1.00 0.00 C ATOM 303 O ARG A 22 -2.700 -14.961 4.827 1.00 0.00 O ATOM 304 CB ARG A 22 -0.303 -16.700 6.319 1.00 0.00 C ATOM 305 CG ARG A 22 -1.574 -17.455 6.673 1.00 0.00 C ATOM 306 CD ARG A 22 -1.559 -18.866 6.107 1.00 0.00 C ATOM 307 NE ARG A 22 -1.111 -19.848 7.091 1.00 0.00 N ATOM 308 CZ ARG A 22 -1.816 -20.185 8.166 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.994 -19.622 8.394 1.00 0.00 N ATOM 310 NH2 ARG A 22 -1.340 -21.087 9.015 1.00 0.00 N ATOM 0 H ARG A 22 0.743 -14.071 5.407 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.661 -16.325 4.238 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.483 -17.419 6.089 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.027 -16.134 7.190 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.683 -17.498 7.757 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.439 -16.916 6.286 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.559 -19.129 5.763 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.903 -18.900 5.237 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.208 -20.300 6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.362 -18.928 7.743 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.533 -19.883 9.220 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.433 -21.521 8.842 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.881 -21.346 9.840 1.00 0.00 H new ATOM 324 N VAL A 23 -1.375 -13.820 6.246 1.00 0.00 N ATOM 325 CA VAL A 23 -2.382 -12.832 6.566 1.00 0.00 C ATOM 326 C VAL A 23 -1.733 -11.506 6.911 1.00 0.00 C ATOM 327 O VAL A 23 -0.907 -11.419 7.819 1.00 0.00 O ATOM 328 CB VAL A 23 -3.277 -13.296 7.734 1.00 0.00 C ATOM 329 CG1 VAL A 23 -4.258 -12.206 8.149 1.00 0.00 C ATOM 330 CG2 VAL A 23 -4.014 -14.569 7.360 1.00 0.00 C ATOM 0 H VAL A 23 -0.485 -13.687 6.726 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.010 -12.706 5.684 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.634 -13.503 8.590 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.873 -12.565 8.974 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.706 -11.321 8.467 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.897 -11.951 7.304 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.641 -14.884 8.194 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.638 -14.385 6.486 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.292 -15.353 7.132 1.00 0.00 H new ATOM 334 N ALA A 24 -2.118 -10.476 6.180 1.00 0.00 N ATOM 335 CA ALA A 24 -1.582 -9.150 6.401 1.00 0.00 C ATOM 336 C ALA A 24 -2.622 -8.256 7.041 1.00 0.00 C ATOM 337 O ALA A 24 -3.760 -8.183 6.583 1.00 0.00 O ATOM 338 CB ALA A 24 -1.108 -8.550 5.096 1.00 0.00 C ATOM 0 H ALA A 24 -2.802 -10.535 5.426 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.732 -9.231 7.078 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.708 -7.553 5.278 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.329 -9.181 4.667 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.945 -8.483 4.401 1.00 0.00 H new ATOM 344 N THR A 25 -2.227 -7.593 8.111 1.00 0.00 N ATOM 345 CA THR A 25 -3.118 -6.687 8.818 1.00 0.00 C ATOM 346 C THR A 25 -2.369 -5.420 9.192 1.00 0.00 C ATOM 347 O THR A 25 -1.446 -5.446 10.005 1.00 0.00 O ATOM 348 CB THR A 25 -3.679 -7.361 10.073 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.995 -6.399 11.066 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.725 -8.358 10.682 1.00 0.00 C ATOM 0 H THR A 25 -1.292 -7.664 8.512 1.00 0.00 H new ATOM 0 HA THR A 25 -3.951 -6.429 8.165 1.00 0.00 H new ATOM 0 HB THR A 25 -4.574 -7.889 9.745 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.353 -6.852 11.858 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.179 -8.802 11.568 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.505 -9.141 9.956 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.801 -7.853 10.963 1.00 0.00 H new ATOM 355 N VAL A 26 -2.758 -4.317 8.578 1.00 0.00 N ATOM 356 CA VAL A 26 -2.102 -3.046 8.822 1.00 0.00 C ATOM 357 C VAL A 26 -3.116 -1.931 9.067 1.00 0.00 C ATOM 358 O VAL A 26 -4.308 -2.091 8.802 1.00 0.00 O ATOM 359 CB VAL A 26 -1.170 -2.660 7.655 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.231 -3.204 7.892 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.721 -3.152 6.323 1.00 0.00 C ATOM 0 H VAL A 26 -3.525 -4.276 7.907 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.499 -3.169 9.722 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.117 -1.572 7.611 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.876 -2.923 7.060 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.631 -2.789 8.817 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.191 -4.291 7.969 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.042 -2.865 5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.816 -4.238 6.347 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.700 -2.706 6.147 1.00 0.00 H new ATOM 365 N GLN A 27 -2.631 -0.798 9.563 1.00 0.00 N ATOM 366 CA GLN A 27 -3.483 0.359 9.830 1.00 0.00 C ATOM 367 C GLN A 27 -2.941 1.592 9.114 1.00 0.00 C ATOM 368 O GLN A 27 -1.768 1.936 9.263 1.00 0.00 O ATOM 369 CB GLN A 27 -3.556 0.621 11.330 1.00 0.00 C ATOM 370 CG GLN A 27 -4.805 0.058 11.989 1.00 0.00 C ATOM 371 CD GLN A 27 -4.613 -0.217 13.466 1.00 0.00 C ATOM 372 OE1 GLN A 27 -3.533 -0.622 13.899 1.00 0.00 O ATOM 373 NE2 GLN A 27 -5.661 0.004 14.251 1.00 0.00 N ATOM 0 H GLN A 27 -1.647 -0.654 9.790 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.485 0.147 9.457 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.677 0.189 11.808 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.517 1.696 11.504 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.628 0.761 11.858 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.092 -0.866 11.486 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.537 0.340 13.850 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.590 -0.162 15.255 1.00 0.00 H new ATOM 380 N LYS A 28 -3.774 2.220 8.289 1.00 0.00 N ATOM 381 CA LYS A 28 -3.341 3.378 7.514 1.00 0.00 C ATOM 382 C LYS A 28 -3.852 4.670 8.131 1.00 0.00 C ATOM 383 O LYS A 28 -4.549 4.654 9.145 1.00 0.00 O ATOM 384 CB LYS A 28 -3.806 3.285 6.052 1.00 0.00 C ATOM 385 CG LYS A 28 -3.151 2.168 5.264 1.00 0.00 C ATOM 386 CD LYS A 28 -3.657 0.820 5.746 1.00 0.00 C ATOM 387 CE LYS A 28 -2.553 -0.111 6.236 1.00 0.00 C ATOM 388 NZ LYS A 28 -1.464 0.596 6.988 1.00 0.00 N ATOM 0 H LYS A 28 -4.746 1.949 8.141 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.251 3.383 7.531 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.887 3.143 6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.601 4.234 5.556 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.367 2.287 4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.068 2.220 5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.372 0.978 6.554 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.197 0.333 4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.991 -0.874 6.879 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.117 -0.627 5.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.566 0.496 6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.702 1.605 7.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.369 0.178 7.936 1.00 0.00 H new ATOM 402 N ASP A 29 -3.507 5.785 7.505 1.00 0.00 N ATOM 403 CA ASP A 29 -3.945 7.090 7.976 1.00 0.00 C ATOM 404 C ASP A 29 -5.423 7.318 7.666 1.00 0.00 C ATOM 405 O ASP A 29 -6.050 8.214 8.231 1.00 0.00 O ATOM 406 CB ASP A 29 -3.099 8.189 7.333 1.00 0.00 C ATOM 407 CG ASP A 29 -3.270 9.528 8.020 1.00 0.00 C ATOM 408 OD1 ASP A 29 -3.118 9.584 9.259 1.00 0.00 O ATOM 409 OD2 ASP A 29 -3.558 10.522 7.320 1.00 0.00 O ATOM 0 H ASP A 29 -2.924 5.812 6.668 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.816 7.123 9.058 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.049 7.900 7.364 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.372 8.286 6.282 1.00 0.00 H new ATOM 414 N GLY A 30 -5.981 6.500 6.773 1.00 0.00 N ATOM 415 CA GLY A 30 -7.377 6.648 6.411 1.00 0.00 C ATOM 416 C GLY A 30 -8.058 5.327 6.097 1.00 0.00 C ATOM 417 O GLY A 30 -9.168 5.313 5.566 1.00 0.00 O ATOM 0 H GLY A 30 -5.491 5.742 6.298 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -7.907 7.137 7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.453 7.304 5.544 1.00 0.00 H new ATOM 421 N ARG A 31 -7.405 4.213 6.425 1.00 0.00 N ATOM 422 CA ARG A 31 -7.989 2.898 6.175 1.00 0.00 C ATOM 423 C ARG A 31 -7.197 1.781 6.847 1.00 0.00 C ATOM 424 O ARG A 31 -6.109 1.993 7.375 1.00 0.00 O ATOM 425 CB ARG A 31 -8.097 2.623 4.673 1.00 0.00 C ATOM 426 CG ARG A 31 -9.208 1.641 4.329 1.00 0.00 C ATOM 427 CD ARG A 31 -8.659 0.273 3.957 1.00 0.00 C ATOM 428 NE ARG A 31 -9.301 -0.265 2.761 1.00 0.00 N ATOM 429 CZ ARG A 31 -10.447 -0.943 2.772 1.00 0.00 C ATOM 430 NH1 ARG A 31 -11.079 -1.172 3.916 1.00 0.00 N ATOM 431 NH2 ARG A 31 -10.960 -1.395 1.637 1.00 0.00 N ATOM 0 H ARG A 31 -6.482 4.194 6.859 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.988 2.912 6.610 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.274 3.562 4.149 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.147 2.230 4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.882 1.543 5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.796 2.034 3.500 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.584 0.346 3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.806 -0.416 4.789 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.844 -0.112 1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.687 -0.828 4.793 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.957 -1.692 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.477 -1.224 0.755 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.838 -1.914 1.645 1.00 0.00 H new ATOM 445 N ARG A 32 -7.779 0.591 6.833 1.00 0.00 N ATOM 446 CA ARG A 32 -7.188 -0.583 7.458 1.00 0.00 C ATOM 447 C ARG A 32 -7.110 -1.742 6.472 1.00 0.00 C ATOM 448 O ARG A 32 -8.114 -2.110 5.865 1.00 0.00 O ATOM 449 CB ARG A 32 -8.054 -1.016 8.631 1.00 0.00 C ATOM 450 CG ARG A 32 -9.536 -0.759 8.411 1.00 0.00 C ATOM 451 CD ARG A 32 -10.396 -1.769 9.152 1.00 0.00 C ATOM 452 NE ARG A 32 -11.798 -1.364 9.198 1.00 0.00 N ATOM 453 CZ ARG A 32 -12.671 -1.832 10.086 1.00 0.00 C ATOM 454 NH1 ARG A 32 -12.285 -2.717 10.994 1.00 0.00 N ATOM 455 NH2 ARG A 32 -13.930 -1.414 10.065 1.00 0.00 N ATOM 0 H ARG A 32 -8.678 0.412 6.386 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.183 -0.323 7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.900 -2.079 8.814 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.730 -0.488 9.528 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.785 0.248 8.747 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.759 -0.803 7.345 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.315 -2.741 8.665 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.020 -1.889 10.168 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.126 -0.685 8.511 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.318 -3.040 11.012 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.955 -3.075 11.674 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.230 -0.733 9.367 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.598 -1.774 10.746 1.00 0.00 H new ATOM 469 N VAL A 33 -5.948 -2.370 6.361 1.00 0.00 N ATOM 470 CA VAL A 33 -5.810 -3.496 5.448 1.00 0.00 C ATOM 471 C VAL A 33 -5.563 -4.799 6.196 1.00 0.00 C ATOM 472 O VAL A 33 -4.436 -5.096 6.581 1.00 0.00 O ATOM 473 CB VAL A 33 -4.678 -3.283 4.426 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.867 -4.192 3.219 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.607 -1.823 4.003 1.00 0.00 C ATOM 0 H VAL A 33 -5.104 -2.126 6.879 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.757 -3.562 4.912 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.732 -3.544 4.900 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.057 -4.026 2.508 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.859 -5.233 3.543 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.821 -3.968 2.741 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.801 -1.692 3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.553 -1.530 3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.416 -1.200 4.877 1.00 0.00 H new ATOM 479 N GLU A 34 -6.618 -5.600 6.336 1.00 0.00 N ATOM 480 CA GLU A 34 -6.522 -6.910 6.975 1.00 0.00 C ATOM 481 C GLU A 34 -6.960 -7.984 5.990 1.00 0.00 C ATOM 482 O GLU A 34 -8.130 -8.049 5.613 1.00 0.00 O ATOM 483 CB GLU A 34 -7.389 -6.964 8.234 1.00 0.00 C ATOM 484 CG GLU A 34 -6.882 -6.079 9.359 1.00 0.00 C ATOM 485 CD GLU A 34 -8.008 -5.415 10.129 1.00 0.00 C ATOM 486 OE1 GLU A 34 -8.858 -4.762 9.490 1.00 0.00 O ATOM 487 OE2 GLU A 34 -8.038 -5.549 11.370 1.00 0.00 O ATOM 0 H GLU A 34 -7.556 -5.362 6.013 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.487 -7.085 7.269 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.406 -6.666 7.978 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.438 -7.994 8.587 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.281 -6.677 10.044 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.227 -5.312 8.946 1.00 0.00 H new ATOM 494 N PHE A 35 -6.006 -8.776 5.515 1.00 0.00 N ATOM 495 CA PHE A 35 -6.301 -9.767 4.487 1.00 0.00 C ATOM 496 C PHE A 35 -5.537 -11.065 4.685 1.00 0.00 C ATOM 497 O PHE A 35 -4.585 -11.130 5.462 1.00 0.00 O ATOM 498 CB PHE A 35 -5.998 -9.185 3.118 1.00 0.00 C ATOM 499 CG PHE A 35 -7.147 -8.381 2.585 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.470 -7.151 3.146 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.959 -8.890 1.590 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.546 -6.422 2.677 1.00 0.00 C ATOM 503 CE2 PHE A 35 -9.037 -8.166 1.116 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.331 -6.929 1.659 1.00 0.00 C ATOM 0 H PHE A 35 -5.033 -8.753 5.820 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.360 -10.011 4.565 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.111 -8.554 3.180 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.767 -9.992 2.423 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.873 -6.761 3.957 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.749 -9.866 1.177 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.773 -5.457 3.106 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.649 -8.567 0.322 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.171 -6.361 1.289 1.00 0.00 H new ATOM 514 N THR A 36 -5.992 -12.112 4.000 1.00 0.00 N ATOM 515 CA THR A 36 -5.347 -13.411 4.082 1.00 0.00 C ATOM 516 C THR A 36 -4.984 -13.922 2.697 1.00 0.00 C ATOM 517 O THR A 36 -5.064 -13.187 1.712 1.00 0.00 O ATOM 518 CB THR A 36 -6.241 -14.417 4.799 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.166 -15.004 3.899 1.00 0.00 O ATOM 520 CG2 THR A 36 -7.023 -13.805 5.934 1.00 0.00 C ATOM 0 H THR A 36 -6.804 -12.082 3.384 1.00 0.00 H new ATOM 0 HA THR A 36 -4.429 -13.293 4.658 1.00 0.00 H new ATOM 0 HB THR A 36 -5.566 -15.170 5.206 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.728 -15.647 4.380 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.640 -14.570 6.405 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.333 -13.392 6.670 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.662 -13.010 5.549 1.00 0.00 H new ATOM 525 N ALA A 37 -4.572 -15.181 2.623 1.00 0.00 N ATOM 526 CA ALA A 37 -4.171 -15.775 1.357 1.00 0.00 C ATOM 527 C ALA A 37 -5.371 -16.336 0.599 1.00 0.00 C ATOM 528 O ALA A 37 -5.342 -17.469 0.119 1.00 0.00 O ATOM 529 CB ALA A 37 -3.135 -16.862 1.595 1.00 0.00 C ATOM 0 H ALA A 37 -4.507 -15.809 3.424 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.729 -14.992 0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.842 -17.300 0.641 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.260 -16.430 2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.560 -17.636 2.234 1.00 0.00 H new ATOM 535 N THR A 38 -6.420 -15.530 0.487 1.00 0.00 N ATOM 536 CA THR A 38 -7.627 -15.928 -0.225 1.00 0.00 C ATOM 537 C THR A 38 -8.187 -14.747 -1.005 1.00 0.00 C ATOM 538 O THR A 38 -8.516 -14.863 -2.185 1.00 0.00 O ATOM 539 CB THR A 38 -8.670 -16.453 0.761 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.254 -15.387 1.489 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.096 -17.433 1.757 1.00 0.00 C ATOM 0 H THR A 38 -6.458 -14.591 0.883 1.00 0.00 H new ATOM 0 HA THR A 38 -7.377 -16.724 -0.926 1.00 0.00 H new ATOM 0 HB THR A 38 -9.416 -16.966 0.155 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.695 -15.177 2.266 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.884 -17.771 2.430 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.680 -18.290 1.226 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.309 -16.947 2.334 1.00 0.00 H new ATOM 546 N SER A 39 -8.260 -13.600 -0.336 1.00 0.00 N ATOM 547 CA SER A 39 -8.743 -12.378 -0.956 1.00 0.00 C ATOM 548 C SER A 39 -7.589 -11.445 -1.314 1.00 0.00 C ATOM 549 O SER A 39 -7.793 -10.426 -1.974 1.00 0.00 O ATOM 550 CB SER A 39 -9.707 -11.656 -0.014 1.00 0.00 C ATOM 551 OG SER A 39 -10.121 -12.504 1.042 1.00 0.00 O ATOM 0 H SER A 39 -7.988 -13.495 0.641 1.00 0.00 H new ATOM 0 HA SER A 39 -9.263 -12.653 -1.874 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.223 -10.769 0.396 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.578 -11.314 -0.573 1.00 0.00 H new ATOM 0 HG SER A 39 -10.735 -12.018 1.631 1.00 0.00 H new ATOM 557 N VAL A 40 -6.373 -11.783 -0.875 1.00 0.00 N ATOM 558 CA VAL A 40 -5.217 -10.937 -1.145 1.00 0.00 C ATOM 559 C VAL A 40 -5.141 -10.567 -2.625 1.00 0.00 C ATOM 560 O VAL A 40 -4.526 -9.569 -2.975 1.00 0.00 O ATOM 561 CB VAL A 40 -3.878 -11.566 -0.675 1.00 0.00 C ATOM 562 CG1 VAL A 40 -3.752 -13.005 -1.123 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.685 -10.759 -1.176 1.00 0.00 C ATOM 0 H VAL A 40 -6.169 -12.626 -0.338 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.363 -10.030 -0.558 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.882 -11.546 0.415 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.802 -13.412 -0.776 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.572 -13.589 -0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.791 -13.052 -2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.761 -11.223 -0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.694 -10.734 -2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.746 -9.742 -0.790 1.00 0.00 H new ATOM 567 N SER A 41 -5.715 -11.394 -3.495 1.00 0.00 N ATOM 568 CA SER A 41 -5.711 -11.093 -4.925 1.00 0.00 C ATOM 569 C SER A 41 -6.550 -9.847 -5.195 1.00 0.00 C ATOM 570 O SER A 41 -6.059 -8.852 -5.740 1.00 0.00 O ATOM 571 CB SER A 41 -6.257 -12.280 -5.722 1.00 0.00 C ATOM 572 OG SER A 41 -6.160 -12.045 -7.116 1.00 0.00 O ATOM 0 H SER A 41 -6.182 -12.265 -3.241 1.00 0.00 H new ATOM 0 HA SER A 41 -4.685 -10.907 -5.242 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.703 -13.182 -5.463 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.298 -12.456 -5.451 1.00 0.00 H new ATOM 0 HG SER A 41 -6.514 -12.818 -7.603 1.00 0.00 H new ATOM 578 N ASP A 42 -7.794 -9.873 -4.728 1.00 0.00 N ATOM 579 CA ASP A 42 -8.670 -8.717 -4.841 1.00 0.00 C ATOM 580 C ASP A 42 -8.030 -7.549 -4.115 1.00 0.00 C ATOM 581 O ASP A 42 -7.965 -6.415 -4.616 1.00 0.00 O ATOM 582 CB ASP A 42 -10.037 -9.028 -4.237 1.00 0.00 C ATOM 583 CG ASP A 42 -11.179 -8.687 -5.173 1.00 0.00 C ATOM 584 OD1 ASP A 42 -10.955 -7.908 -6.123 1.00 0.00 O ATOM 585 OD2 ASP A 42 -12.298 -9.199 -4.957 1.00 0.00 O ATOM 0 H ASP A 42 -8.216 -10.681 -4.269 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.812 -8.465 -5.892 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.085 -10.087 -3.982 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.155 -8.471 -3.308 1.00 0.00 H new ATOM 590 N LEU A 43 -7.506 -7.856 -2.938 1.00 0.00 N ATOM 591 CA LEU A 43 -6.808 -6.874 -2.154 1.00 0.00 C ATOM 592 C LEU A 43 -5.642 -6.326 -2.945 1.00 0.00 C ATOM 593 O LEU A 43 -5.398 -5.125 -2.961 1.00 0.00 O ATOM 594 CB LEU A 43 -6.291 -7.508 -0.865 1.00 0.00 C ATOM 595 CG LEU A 43 -6.022 -6.545 0.299 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.870 -7.067 1.139 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.728 -5.133 -0.191 1.00 0.00 C ATOM 0 H LEU A 43 -7.556 -8.782 -2.513 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.495 -6.064 -1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -7.015 -8.253 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.367 -8.040 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.923 -6.493 0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.682 -6.381 1.965 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.125 -8.050 1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.975 -7.145 0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.543 -4.482 0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.848 -5.147 -0.834 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.583 -4.758 -0.754 1.00 0.00 H new ATOM 603 N LYS A 44 -4.934 -7.222 -3.621 1.00 0.00 N ATOM 604 CA LYS A 44 -3.765 -6.835 -4.383 1.00 0.00 C ATOM 605 C LYS A 44 -4.085 -5.710 -5.332 1.00 0.00 C ATOM 606 O LYS A 44 -3.260 -4.843 -5.557 1.00 0.00 O ATOM 607 CB LYS A 44 -3.177 -8.004 -5.150 1.00 0.00 C ATOM 608 CG LYS A 44 -1.710 -8.190 -4.869 1.00 0.00 C ATOM 609 CD LYS A 44 -1.543 -9.133 -3.710 1.00 0.00 C ATOM 610 CE LYS A 44 -0.109 -9.498 -3.505 1.00 0.00 C ATOM 611 NZ LYS A 44 0.634 -9.558 -4.809 1.00 0.00 N ATOM 0 H LYS A 44 -5.152 -8.218 -3.654 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.020 -6.492 -3.665 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.714 -8.915 -4.887 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.323 -7.845 -6.218 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.206 -8.586 -5.751 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.247 -7.230 -4.642 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.935 -8.671 -2.804 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.128 -10.036 -3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.364 -8.767 -2.849 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.046 -10.464 -3.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.462 -10.179 -4.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.007 -9.934 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.948 -8.603 -5.074 1.00 0.00 H new ATOM 625 N LYS A 45 -5.284 -5.719 -5.892 1.00 0.00 N ATOM 626 CA LYS A 45 -5.683 -4.617 -6.749 1.00 0.00 C ATOM 627 C LYS A 45 -5.676 -3.349 -5.917 1.00 0.00 C ATOM 628 O LYS A 45 -5.000 -2.375 -6.245 1.00 0.00 O ATOM 629 CB LYS A 45 -7.072 -4.858 -7.360 1.00 0.00 C ATOM 630 CG LYS A 45 -7.828 -3.595 -7.809 1.00 0.00 C ATOM 631 CD LYS A 45 -6.936 -2.509 -8.428 1.00 0.00 C ATOM 632 CE LYS A 45 -5.781 -3.077 -9.232 1.00 0.00 C ATOM 633 NZ LYS A 45 -5.634 -2.402 -10.551 1.00 0.00 N ATOM 0 H LYS A 45 -5.980 -6.455 -5.773 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.983 -4.528 -7.580 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.962 -5.519 -8.220 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.684 -5.386 -6.629 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.589 -3.881 -8.535 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.350 -3.174 -6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.542 -1.873 -9.073 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.542 -1.875 -7.634 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.857 -2.969 -8.665 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.937 -4.145 -9.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.834 -2.820 -11.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.506 -2.526 -11.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.459 -1.387 -10.404 1.00 0.00 H new ATOM 647 N TYR A 46 -6.367 -3.407 -4.786 1.00 0.00 N ATOM 648 CA TYR A 46 -6.420 -2.266 -3.890 1.00 0.00 C ATOM 649 C TYR A 46 -5.013 -1.904 -3.402 1.00 0.00 C ATOM 650 O TYR A 46 -4.599 -0.747 -3.479 1.00 0.00 O ATOM 651 CB TYR A 46 -7.358 -2.567 -2.711 1.00 0.00 C ATOM 652 CG TYR A 46 -7.131 -1.712 -1.480 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.723 -0.386 -1.588 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.316 -2.240 -0.209 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.515 0.388 -0.463 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.105 -1.473 0.919 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.702 -0.161 0.787 1.00 0.00 C ATOM 658 OH TYR A 46 -6.495 0.608 1.909 1.00 0.00 O ATOM 0 H TYR A 46 -6.892 -4.223 -4.472 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.817 -1.406 -4.430 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.388 -2.435 -3.042 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.244 -3.615 -2.434 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.567 0.044 -2.566 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.630 -3.268 -0.101 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.207 1.418 -0.563 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.255 -1.898 1.900 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.693 1.546 1.704 1.00 0.00 H new ATOM 668 N ILE A 47 -4.284 -2.902 -2.911 1.00 0.00 N ATOM 669 CA ILE A 47 -2.925 -2.694 -2.427 1.00 0.00 C ATOM 670 C ILE A 47 -2.008 -2.255 -3.576 1.00 0.00 C ATOM 671 O ILE A 47 -1.007 -1.569 -3.366 1.00 0.00 O ATOM 672 CB ILE A 47 -2.371 -3.939 -1.681 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.502 -3.485 -0.506 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.598 -4.884 -2.599 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.289 -2.974 0.682 1.00 0.00 C ATOM 0 H ILE A 47 -4.614 -3.865 -2.838 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.952 -1.889 -1.692 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.223 -4.508 -1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.880 -4.320 -0.184 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.829 -2.699 -0.848 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.235 -5.735 -2.023 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.255 -5.238 -3.394 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.752 -4.355 -3.037 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.601 -2.672 1.472 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.891 -2.118 0.378 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.942 -3.764 1.053 1.00 0.00 H new ATOM 679 N ALA A 48 -2.330 -2.710 -4.783 1.00 0.00 N ATOM 680 CA ALA A 48 -1.559 -2.350 -5.965 1.00 0.00 C ATOM 681 C ALA A 48 -1.738 -0.869 -6.268 1.00 0.00 C ATOM 682 O ALA A 48 -0.788 -0.168 -6.617 1.00 0.00 O ATOM 683 CB ALA A 48 -1.974 -3.189 -7.164 1.00 0.00 C ATOM 0 H ALA A 48 -3.120 -3.329 -4.967 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.506 -2.549 -5.764 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.383 -2.900 -8.033 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.806 -4.244 -6.946 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.031 -3.026 -7.374 1.00 0.00 H new ATOM 689 N GLU A 49 -2.971 -0.394 -6.143 1.00 0.00 N ATOM 690 CA GLU A 49 -3.236 1.026 -6.292 1.00 0.00 C ATOM 691 C GLU A 49 -2.426 1.768 -5.232 1.00 0.00 C ATOM 692 O GLU A 49 -1.890 2.850 -5.456 1.00 0.00 O ATOM 693 CB GLU A 49 -4.728 1.318 -6.123 1.00 0.00 C ATOM 694 CG GLU A 49 -5.143 2.684 -6.644 1.00 0.00 C ATOM 695 CD GLU A 49 -6.640 2.908 -6.563 1.00 0.00 C ATOM 696 OE1 GLU A 49 -7.372 1.937 -6.277 1.00 0.00 O ATOM 697 OE2 GLU A 49 -7.081 4.055 -6.787 1.00 0.00 O ATOM 0 H GLU A 49 -3.792 -0.965 -5.941 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.948 1.357 -7.290 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.301 0.550 -6.643 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.986 1.248 -5.066 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.632 3.458 -6.071 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.819 2.788 -7.680 1.00 0.00 H new ATOM 704 N LEU A 50 -2.286 1.103 -4.097 1.00 0.00 N ATOM 705 CA LEU A 50 -1.532 1.607 -2.964 1.00 0.00 C ATOM 706 C LEU A 50 -0.046 1.731 -3.283 1.00 0.00 C ATOM 707 O LEU A 50 0.521 2.824 -3.233 1.00 0.00 O ATOM 708 CB LEU A 50 -1.714 0.604 -1.814 1.00 0.00 C ATOM 709 CG LEU A 50 -2.483 1.040 -0.558 1.00 0.00 C ATOM 710 CD1 LEU A 50 -3.029 2.443 -0.637 1.00 0.00 C ATOM 711 CD2 LEU A 50 -3.620 0.074 -0.275 1.00 0.00 C ATOM 0 H LEU A 50 -2.700 0.185 -3.936 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.896 2.601 -2.703 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.218 -0.273 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.722 0.284 -1.497 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.757 1.027 0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.559 2.680 0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.207 3.146 -0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.716 2.519 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.157 0.395 0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.304 0.059 -1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.217 -0.926 -0.116 1.00 0.00 H new ATOM 717 N GLU A 51 0.583 0.602 -3.593 1.00 0.00 N ATOM 718 CA GLU A 51 2.013 0.580 -3.872 1.00 0.00 C ATOM 719 C GLU A 51 2.381 1.619 -4.926 1.00 0.00 C ATOM 720 O GLU A 51 3.500 2.134 -4.936 1.00 0.00 O ATOM 721 CB GLU A 51 2.463 -0.818 -4.311 1.00 0.00 C ATOM 722 CG GLU A 51 1.592 -1.435 -5.382 1.00 0.00 C ATOM 723 CD GLU A 51 2.098 -1.159 -6.784 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.127 -1.752 -7.171 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.468 -0.348 -7.495 1.00 0.00 O ATOM 0 H GLU A 51 0.126 -0.307 -3.657 1.00 0.00 H new ATOM 0 HA GLU A 51 2.537 0.833 -2.950 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.488 -0.760 -4.679 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.473 -1.475 -3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.540 -2.512 -5.225 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.577 -1.050 -5.285 1.00 0.00 H new ATOM 732 N VAL A 52 1.426 1.960 -5.788 1.00 0.00 N ATOM 733 CA VAL A 52 1.672 2.951 -6.833 1.00 0.00 C ATOM 734 C VAL A 52 1.509 4.370 -6.316 1.00 0.00 C ATOM 735 O VAL A 52 2.111 5.309 -6.839 1.00 0.00 O ATOM 736 CB VAL A 52 0.776 2.735 -8.072 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.674 3.099 -7.790 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.308 3.528 -9.255 1.00 0.00 C ATOM 0 H VAL A 52 0.484 1.569 -5.785 1.00 0.00 H new ATOM 0 HA VAL A 52 2.708 2.811 -7.140 1.00 0.00 H new ATOM 0 HB VAL A 52 0.803 1.674 -8.319 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.272 2.933 -8.686 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.054 2.477 -6.980 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.736 4.148 -7.501 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.666 3.365 -10.121 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.320 4.589 -9.006 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.321 3.199 -9.488 1.00 0.00 H new ATOM 742 N GLN A 53 0.724 4.511 -5.270 1.00 0.00 N ATOM 743 CA GLN A 53 0.492 5.819 -4.667 1.00 0.00 C ATOM 744 C GLN A 53 1.606 6.196 -3.692 1.00 0.00 C ATOM 745 O GLN A 53 1.746 7.361 -3.319 1.00 0.00 O ATOM 746 CB GLN A 53 -0.849 5.847 -3.938 1.00 0.00 C ATOM 747 CG GLN A 53 -2.019 5.418 -4.801 1.00 0.00 C ATOM 748 CD GLN A 53 -2.942 6.570 -5.148 1.00 0.00 C ATOM 749 OE1 GLN A 53 -4.157 6.481 -4.973 1.00 0.00 O ATOM 750 NE2 GLN A 53 -2.367 7.660 -5.642 1.00 0.00 N ATOM 0 H GLN A 53 0.233 3.741 -4.815 1.00 0.00 H new ATOM 0 HA GLN A 53 0.481 6.548 -5.478 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.793 5.195 -3.067 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.031 6.856 -3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.642 4.970 -5.720 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.587 4.647 -4.280 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.356 7.690 -5.770 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.937 8.468 -5.893 1.00 0.00 H new ATOM 757 N THR A 54 2.391 5.206 -3.278 1.00 0.00 N ATOM 758 CA THR A 54 3.485 5.419 -2.331 1.00 0.00 C ATOM 759 C THR A 54 4.237 6.721 -2.605 1.00 0.00 C ATOM 760 O THR A 54 4.258 7.213 -3.733 1.00 0.00 O ATOM 761 CB THR A 54 4.450 4.248 -2.400 1.00 0.00 C ATOM 762 OG1 THR A 54 4.992 4.113 -3.702 1.00 0.00 O ATOM 763 CG2 THR A 54 3.790 2.948 -2.036 1.00 0.00 C ATOM 0 H THR A 54 2.290 4.239 -3.586 1.00 0.00 H new ATOM 0 HA THR A 54 3.051 5.493 -1.334 1.00 0.00 H new ATOM 0 HB THR A 54 5.239 4.464 -1.680 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.501 3.420 -4.190 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.519 2.140 -2.100 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.403 3.009 -1.019 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.969 2.751 -2.725 1.00 0.00 H new ATOM 768 N GLY A 55 4.861 7.267 -1.564 1.00 0.00 N ATOM 769 CA GLY A 55 5.621 8.498 -1.708 1.00 0.00 C ATOM 770 C GLY A 55 4.885 9.556 -2.508 1.00 0.00 C ATOM 771 O GLY A 55 5.500 10.315 -3.256 1.00 0.00 O ATOM 0 H GLY A 55 4.854 6.878 -0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.853 8.893 -0.719 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.571 8.278 -2.194 1.00 0.00 H new ATOM 775 N MET A 56 3.566 9.610 -2.348 1.00 0.00 N ATOM 776 CA MET A 56 2.752 10.587 -3.059 1.00 0.00 C ATOM 777 C MET A 56 3.324 11.992 -2.900 1.00 0.00 C ATOM 778 O MET A 56 3.607 12.434 -1.786 1.00 0.00 O ATOM 779 CB MET A 56 1.312 10.547 -2.547 1.00 0.00 C ATOM 780 CG MET A 56 0.271 10.673 -3.648 1.00 0.00 C ATOM 781 SD MET A 56 -1.402 10.348 -3.062 1.00 0.00 S ATOM 782 CE MET A 56 -1.151 8.830 -2.145 1.00 0.00 C ATOM 0 H MET A 56 3.040 8.989 -1.733 1.00 0.00 H new ATOM 0 HA MET A 56 2.761 10.331 -4.118 1.00 0.00 H new ATOM 0 HB2 MET A 56 1.151 9.611 -2.012 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.168 11.354 -1.828 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.315 11.677 -4.071 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.512 9.977 -4.452 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.922 8.109 -2.417 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.170 8.420 -2.382 1.00 0.00 H new ATOM 0 HE3 MET A 56 -1.209 9.037 -1.076 1.00 0.00 H new ATOM 792 N THR A 57 3.500 12.685 -4.020 1.00 0.00 N ATOM 793 CA THR A 57 4.049 14.035 -4.006 1.00 0.00 C ATOM 794 C THR A 57 5.434 14.057 -3.367 1.00 0.00 C ATOM 795 O THR A 57 5.892 15.095 -2.891 1.00 0.00 O ATOM 796 CB THR A 57 3.113 14.982 -3.252 1.00 0.00 C ATOM 797 OG1 THR A 57 1.762 14.587 -3.415 1.00 0.00 O ATOM 798 CG2 THR A 57 3.230 16.422 -3.701 1.00 0.00 C ATOM 0 H THR A 57 3.270 12.333 -4.949 1.00 0.00 H new ATOM 0 HA THR A 57 4.141 14.371 -5.039 1.00 0.00 H new ATOM 0 HB THR A 57 3.418 14.919 -2.208 1.00 0.00 H new ATOM 0 HG1 THR A 57 1.179 15.204 -2.924 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.540 17.040 -3.126 1.00 0.00 H new ATOM 0 HG22 THR A 57 4.250 16.772 -3.540 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.985 16.494 -4.761 1.00 0.00 H new ATOM 803 N GLN A 58 6.099 12.906 -3.364 1.00 0.00 N ATOM 804 CA GLN A 58 7.436 12.797 -2.795 1.00 0.00 C ATOM 805 C GLN A 58 7.373 12.385 -1.329 1.00 0.00 C ATOM 806 O GLN A 58 8.058 11.452 -0.915 1.00 99.99 O ATOM 807 CB GLN A 58 8.263 11.783 -3.589 1.00 0.00 C ATOM 808 CG GLN A 58 8.028 11.843 -5.090 1.00 0.00 C ATOM 809 CD GLN A 58 8.848 12.923 -5.768 1.00 0.00 C ATOM 810 OE1 GLN A 58 8.652 14.114 -5.522 1.00 0.00 O ATOM 811 NE2 GLN A 58 9.771 12.512 -6.629 1.00 0.00 N ATOM 0 H GLN A 58 5.733 12.036 -3.750 1.00 0.00 H new ATOM 0 HA GLN A 58 7.913 13.775 -2.855 1.00 0.00 H new ATOM 0 HB2 GLN A 58 9.321 11.954 -3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.030 10.779 -3.234 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.272 10.877 -5.531 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.970 12.022 -5.281 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.899 11.515 -6.802 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.352 13.193 -7.117 1.00 0.00 H new TER 818 GLN A 58