USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 502 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 12 ASN : amide:sc= -0.0249 K(o=-0.048,f=-1) USER MOD Set 1.2: A 43 ASN : amide:sc= -0.0229 K(o=-0.048,f=-2.6) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -173:sc= 0 (180deg=-0.057) USER MOD Single : A 5 LYS NZ :NH3+ -118:sc= 0.29 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.285 K(o=-0.28,f=-1.6) USER MOD Single : A 27 GLN : amide:sc= -0.112 K(o=-0.11,f=-3.4!) USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0108) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -72:sc= 0.116 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.56 K(o=-1.6,f=-6.2!) USER MOD Single : A 48 LYS NZ :NH3+ -114:sc= 0.508 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 130:sc= 0.307 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0022) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -16.882 -9.955 -6.073 1.00 0.00 N ATOM 2 CA GLN A 1 -15.647 -10.136 -5.286 1.00 0.00 C ATOM 3 C GLN A 1 -15.308 -8.844 -4.518 1.00 0.00 C ATOM 4 O GLN A 1 -14.752 -7.927 -5.122 1.00 0.00 O ATOM 5 CB GLN A 1 -14.468 -10.549 -6.194 1.00 0.00 C ATOM 6 CG GLN A 1 -14.673 -11.924 -6.852 1.00 0.00 C ATOM 7 CD GLN A 1 -13.446 -12.351 -7.663 1.00 0.00 C ATOM 8 OE1 GLN A 1 -13.425 -12.212 -8.885 1.00 0.00 O ATOM 9 NE2 GLN A 1 -12.417 -12.875 -6.989 1.00 0.00 N ATOM 0 H1 GLN A 1 -17.164 -10.865 -6.490 1.00 0.00 H new ATOM 0 H2 GLN A 1 -17.641 -9.608 -5.453 1.00 0.00 H new ATOM 0 H3 GLN A 1 -16.712 -9.264 -6.832 1.00 0.00 H new ATOM 0 HA GLN A 1 -15.816 -10.937 -4.567 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -14.333 -9.796 -6.971 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -13.551 -10.567 -5.605 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -14.878 -12.669 -6.083 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -15.546 -11.889 -7.504 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -12.469 -12.975 -5.975 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -11.580 -13.174 -7.489 1.00 0.00 H new ATOM 20 N PRO A 2 -15.636 -8.744 -3.210 1.00 0.00 N ATOM 21 CA PRO A 2 -15.355 -7.578 -2.361 1.00 0.00 C ATOM 22 C PRO A 2 -13.852 -7.252 -2.236 1.00 0.00 C ATOM 23 O PRO A 2 -13.017 -7.876 -2.893 1.00 0.00 O ATOM 24 CB PRO A 2 -15.951 -7.922 -0.986 1.00 0.00 C ATOM 25 CG PRO A 2 -17.065 -8.912 -1.317 1.00 0.00 C ATOM 26 CD PRO A 2 -16.469 -9.694 -2.486 1.00 0.00 C ATOM 0 HA PRO A 2 -15.794 -6.683 -2.802 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -15.205 -8.363 -0.325 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -16.338 -7.036 -0.483 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -17.298 -9.559 -0.472 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.989 -8.406 -1.595 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.881 -10.540 -2.132 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -17.252 -10.097 -3.128 1.00 0.00 H new ATOM 34 N LEU A 3 -13.507 -6.271 -1.380 1.00 0.00 N ATOM 35 CA LEU A 3 -12.129 -5.849 -1.119 1.00 0.00 C ATOM 36 C LEU A 3 -11.353 -7.077 -0.611 1.00 0.00 C ATOM 37 O LEU A 3 -11.632 -7.613 0.460 1.00 0.00 O ATOM 38 CB LEU A 3 -12.041 -4.604 -0.203 1.00 0.00 C ATOM 39 CG LEU A 3 -13.062 -4.339 0.929 1.00 0.00 C ATOM 40 CD1 LEU A 3 -14.438 -3.844 0.438 1.00 0.00 C ATOM 41 CD2 LEU A 3 -13.203 -5.500 1.921 1.00 0.00 C ATOM 0 H LEU A 3 -14.196 -5.744 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.659 -5.500 -2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.056 -4.627 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.065 -3.732 -0.857 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.619 -3.509 1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.093 -3.683 1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.315 -2.908 -0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.880 -4.591 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.936 -5.239 2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.533 -6.393 1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.240 -5.694 2.394 1.00 0.00 H new ATOM 53 N ARG A 4 -10.393 -7.531 -1.431 1.00 0.00 N ATOM 54 CA ARG A 4 -9.570 -8.706 -1.246 1.00 0.00 C ATOM 55 C ARG A 4 -8.699 -8.697 0.005 1.00 0.00 C ATOM 56 O ARG A 4 -8.604 -7.726 0.756 1.00 0.00 O ATOM 57 CB ARG A 4 -8.731 -8.867 -2.523 1.00 0.00 C ATOM 58 CG ARG A 4 -9.558 -9.496 -3.657 1.00 0.00 C ATOM 59 CD ARG A 4 -8.804 -9.516 -4.995 1.00 0.00 C ATOM 60 NE ARG A 4 -7.507 -10.203 -4.905 1.00 0.00 N ATOM 61 CZ ARG A 4 -7.312 -11.529 -4.791 1.00 0.00 C ATOM 62 NH1 ARG A 4 -8.341 -12.393 -4.769 1.00 0.00 N ATOM 63 NH2 ARG A 4 -6.060 -11.998 -4.697 1.00 0.00 N ATOM 0 H ARG A 4 -10.166 -7.043 -2.297 1.00 0.00 H new ATOM 0 HA ARG A 4 -10.227 -9.560 -1.080 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.356 -7.894 -2.840 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.862 -9.491 -2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.830 -10.515 -3.382 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.488 -8.939 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.420 -10.009 -5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.646 -8.492 -5.333 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.673 -9.616 -4.932 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.298 -12.048 -4.840 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.165 -13.394 -4.682 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.271 -11.352 -4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.896 -13.001 -4.610 1.00 0.00 H new ATOM 77 N LYS A 5 -8.068 -9.861 0.183 1.00 0.00 N ATOM 78 CA LYS A 5 -7.177 -10.214 1.277 1.00 0.00 C ATOM 79 C LYS A 5 -5.783 -9.604 1.112 1.00 0.00 C ATOM 80 O LYS A 5 -4.925 -9.858 1.954 1.00 0.00 O ATOM 81 CB LYS A 5 -7.145 -11.747 1.435 1.00 0.00 C ATOM 82 CG LYS A 5 -8.343 -12.334 2.210 1.00 0.00 C ATOM 83 CD LYS A 5 -9.742 -12.037 1.634 1.00 0.00 C ATOM 84 CE LYS A 5 -10.415 -10.824 2.302 1.00 0.00 C ATOM 85 NZ LYS A 5 -11.716 -10.510 1.687 1.00 0.00 N ATOM 0 H LYS A 5 -8.177 -10.628 -0.480 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.566 -9.784 2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.111 -12.201 0.445 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.224 -12.028 1.946 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.218 -13.415 2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.307 -11.957 3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.658 -11.856 0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.376 -12.914 1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.555 -11.026 3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.759 -9.957 2.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.683 -9.557 1.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.924 -11.205 0.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.461 -10.546 2.412 1.00 0.00 H new ATOM 99 N LEU A 6 -5.533 -8.831 0.044 1.00 0.00 N ATOM 100 CA LEU A 6 -4.272 -8.124 -0.132 1.00 0.00 C ATOM 101 C LEU A 6 -4.319 -6.801 0.644 1.00 0.00 C ATOM 102 O LEU A 6 -3.272 -6.220 0.930 1.00 0.00 O ATOM 103 CB LEU A 6 -3.956 -7.902 -1.620 1.00 0.00 C ATOM 104 CG LEU A 6 -4.883 -6.943 -2.401 1.00 0.00 C ATOM 105 CD1 LEU A 6 -4.475 -5.462 -2.268 1.00 0.00 C ATOM 106 CD2 LEU A 6 -4.832 -7.315 -3.890 1.00 0.00 C ATOM 0 H LEU A 6 -6.200 -8.684 -0.713 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.462 -8.735 0.268 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.936 -7.524 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.975 -8.871 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.882 -7.052 -1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.166 -4.842 -2.839 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.507 -5.169 -1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.464 -5.327 -2.652 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.482 -6.646 -4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.809 -7.220 -4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.169 -8.343 -4.020 1.00 0.00 H new ATOM 118 N CYS A 7 -5.532 -6.349 1.004 1.00 0.00 N ATOM 119 CA CYS A 7 -5.786 -5.099 1.720 1.00 0.00 C ATOM 120 C CYS A 7 -5.658 -5.258 3.250 1.00 0.00 C ATOM 121 O CYS A 7 -6.235 -4.469 3.995 1.00 0.00 O ATOM 122 CB CYS A 7 -7.169 -4.583 1.287 1.00 0.00 C ATOM 123 SG CYS A 7 -7.363 -4.343 -0.507 1.00 0.00 S ATOM 0 H CYS A 7 -6.387 -6.865 0.795 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.026 -4.363 1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.928 -5.286 1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.362 -3.635 1.790 1.00 0.00 H new ATOM 128 N ILE A 8 -4.890 -6.258 3.711 1.00 0.00 N ATOM 129 CA ILE A 8 -4.592 -6.605 5.100 1.00 0.00 C ATOM 130 C ILE A 8 -3.124 -7.071 5.216 1.00 0.00 C ATOM 131 O ILE A 8 -2.633 -7.204 6.337 1.00 0.00 O ATOM 132 CB ILE A 8 -5.555 -7.700 5.632 1.00 0.00 C ATOM 133 CG1 ILE A 8 -5.589 -8.924 4.698 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.977 -7.147 5.820 1.00 0.00 C ATOM 135 CD1 ILE A 8 -6.302 -10.145 5.295 1.00 0.00 C ATOM 0 H ILE A 8 -4.425 -6.895 3.064 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.738 -5.716 5.714 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.172 -8.017 6.602 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.085 -8.645 3.768 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.566 -9.202 4.443 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.628 -7.937 6.193 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.956 -6.325 6.536 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.356 -6.786 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.283 -10.964 4.577 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.794 -10.452 6.209 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.336 -9.887 5.524 1.00 0.00 H new ATOM 147 N LEU A 9 -2.423 -7.325 4.089 1.00 0.00 N ATOM 148 CA LEU A 9 -1.037 -7.770 4.053 1.00 0.00 C ATOM 149 C LEU A 9 -0.123 -6.579 4.343 1.00 0.00 C ATOM 150 O LEU A 9 0.383 -5.945 3.417 1.00 0.00 O ATOM 151 CB LEU A 9 -0.697 -8.397 2.685 1.00 0.00 C ATOM 152 CG LEU A 9 -1.507 -9.656 2.331 1.00 0.00 C ATOM 153 CD1 LEU A 9 -1.099 -10.146 0.932 1.00 0.00 C ATOM 154 CD2 LEU A 9 -1.328 -10.794 3.347 1.00 0.00 C ATOM 0 H LEU A 9 -2.829 -7.219 3.159 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.886 -8.537 4.813 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.858 -7.649 1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.363 -8.649 2.670 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.560 -9.376 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.671 -11.038 0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.301 -9.364 0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.035 -10.383 0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.925 -11.653 3.040 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.277 -11.080 3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.655 -10.458 4.331 1.00 0.00 H new ATOM 166 N HIS A 10 0.058 -6.295 5.644 1.00 0.00 N ATOM 167 CA HIS A 10 0.901 -5.240 6.214 1.00 0.00 C ATOM 168 C HIS A 10 2.156 -5.062 5.346 1.00 0.00 C ATOM 169 O HIS A 10 2.919 -6.012 5.166 1.00 0.00 O ATOM 170 CB HIS A 10 1.273 -5.615 7.659 1.00 0.00 C ATOM 171 CG HIS A 10 2.144 -4.592 8.351 1.00 0.00 C ATOM 172 ND1 HIS A 10 3.497 -4.830 8.604 1.00 0.00 N ATOM 173 CD2 HIS A 10 1.819 -3.346 8.822 1.00 0.00 C ATOM 174 CE1 HIS A 10 3.927 -3.729 9.226 1.00 0.00 C ATOM 175 NE2 HIS A 10 2.960 -2.809 9.379 1.00 0.00 N ATOM 0 H HIS A 10 -0.414 -6.834 6.370 1.00 0.00 H new ATOM 0 HA HIS A 10 0.361 -4.293 6.230 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.358 -5.749 8.236 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.790 -6.574 7.654 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.850 -2.873 8.767 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.942 -3.593 9.569 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.052 -1.894 9.820 1.00 0.00 H new ATOM 183 N ARG A 11 2.339 -3.851 4.803 1.00 0.00 N ATOM 184 CA ARG A 11 3.404 -3.454 3.908 1.00 0.00 C ATOM 185 C ARG A 11 4.787 -4.023 4.247 1.00 0.00 C ATOM 186 O ARG A 11 5.194 -4.079 5.408 1.00 0.00 O ATOM 187 CB ARG A 11 3.421 -1.923 3.824 1.00 0.00 C ATOM 188 CG ARG A 11 4.133 -1.123 4.923 1.00 0.00 C ATOM 189 CD ARG A 11 3.544 -1.358 6.320 1.00 0.00 C ATOM 190 NE ARG A 11 4.246 -0.570 7.342 1.00 0.00 N ATOM 191 CZ ARG A 11 5.465 -0.843 7.846 1.00 0.00 C ATOM 192 NH1 ARG A 11 6.171 -1.909 7.436 1.00 0.00 N ATOM 193 NH2 ARG A 11 5.984 -0.032 8.779 1.00 0.00 N ATOM 0 H ARG A 11 1.699 -3.081 4.998 1.00 0.00 H new ATOM 0 HA ARG A 11 3.185 -3.892 2.934 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.877 -1.651 2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.386 -1.584 3.790 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.190 -1.391 4.932 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.075 -0.061 4.685 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.486 -1.094 6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.608 -2.417 6.569 1.00 0.00 H new ATOM 0 HE ARG A 11 3.768 0.256 7.702 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.786 -2.534 6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.092 -2.094 7.833 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.457 0.780 9.099 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.906 -0.227 9.169 1.00 0.00 H new ATOM 207 N ASN A 12 5.481 -4.458 3.189 1.00 0.00 N ATOM 208 CA ASN A 12 6.817 -5.029 3.196 1.00 0.00 C ATOM 209 C ASN A 12 7.648 -4.024 2.391 1.00 0.00 C ATOM 210 O ASN A 12 7.602 -4.073 1.163 1.00 0.00 O ATOM 211 CB ASN A 12 6.800 -6.410 2.508 1.00 0.00 C ATOM 212 CG ASN A 12 6.267 -7.539 3.399 1.00 0.00 C ATOM 213 OD1 ASN A 12 5.676 -7.297 4.450 1.00 0.00 O ATOM 214 ND2 ASN A 12 6.464 -8.788 2.969 1.00 0.00 N ATOM 0 H ASN A 12 5.092 -4.414 2.247 1.00 0.00 H new ATOM 0 HA ASN A 12 7.216 -5.187 4.198 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.187 -6.350 1.608 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.812 -6.659 2.189 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.120 -9.576 3.517 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.958 -8.954 2.092 1.00 0.00 H new ATOM 221 N PRO A 13 8.374 -3.094 3.041 1.00 0.00 N ATOM 222 CA PRO A 13 9.186 -2.079 2.382 1.00 0.00 C ATOM 223 C PRO A 13 10.032 -2.603 1.218 1.00 0.00 C ATOM 224 O PRO A 13 10.049 -2.033 0.130 1.00 0.00 O ATOM 225 CB PRO A 13 10.026 -1.440 3.493 1.00 0.00 C ATOM 226 CG PRO A 13 9.103 -1.539 4.705 1.00 0.00 C ATOM 227 CD PRO A 13 8.364 -2.859 4.475 1.00 0.00 C ATOM 0 HA PRO A 13 8.546 -1.347 1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.963 -1.974 3.652 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.284 -0.406 3.263 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.665 -1.549 5.639 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.414 -0.696 4.757 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.854 -3.675 5.005 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.343 -2.802 4.852 1.00 0.00 H new ATOM 235 N GLY A 14 10.705 -3.719 1.476 1.00 0.00 N ATOM 236 CA GLY A 14 11.578 -4.437 0.558 1.00 0.00 C ATOM 237 C GLY A 14 13.051 -4.254 0.927 1.00 0.00 C ATOM 238 O GLY A 14 13.447 -3.218 1.463 1.00 0.00 O ATOM 0 H GLY A 14 10.651 -4.173 2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 14 11.328 -5.498 0.571 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.410 -4.082 -0.459 1.00 0.00 H new ATOM 242 N ARG A 15 13.861 -5.278 0.630 1.00 0.00 N ATOM 243 CA ARG A 15 15.295 -5.302 0.901 1.00 0.00 C ATOM 244 C ARG A 15 16.021 -4.728 -0.321 1.00 0.00 C ATOM 245 O ARG A 15 16.396 -5.479 -1.223 1.00 0.00 O ATOM 246 CB ARG A 15 15.719 -6.748 1.226 1.00 0.00 C ATOM 247 CG ARG A 15 17.200 -6.846 1.631 1.00 0.00 C ATOM 248 CD ARG A 15 17.601 -8.290 1.966 1.00 0.00 C ATOM 249 NE ARG A 15 17.519 -9.164 0.785 1.00 0.00 N ATOM 250 CZ ARG A 15 17.672 -10.501 0.786 1.00 0.00 C ATOM 251 NH1 ARG A 15 17.932 -11.172 1.919 1.00 0.00 N ATOM 252 NH2 ARG A 15 17.562 -11.175 -0.368 1.00 0.00 N ATOM 0 H ARG A 15 13.524 -6.131 0.184 1.00 0.00 H new ATOM 0 HA ARG A 15 15.556 -4.690 1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 15 15.097 -7.133 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.540 -7.381 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 15 17.825 -6.473 0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 15 17.385 -6.207 2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 15 18.617 -8.304 2.359 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.950 -8.676 2.751 1.00 0.00 H new ATOM 0 HE ARG A 15 17.330 -8.718 -0.112 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.017 -10.668 2.802 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.044 -12.186 1.897 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.364 -10.674 -1.234 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.676 -12.189 -0.380 1.00 0.00 H new ATOM 266 N CYS A 16 16.207 -3.397 -0.361 1.00 0.00 N ATOM 267 CA CYS A 16 16.879 -2.724 -1.477 1.00 0.00 C ATOM 268 C CYS A 16 17.547 -1.397 -1.049 1.00 0.00 C ATOM 269 O CYS A 16 17.987 -0.648 -1.921 1.00 0.00 O ATOM 270 CB CYS A 16 15.843 -2.513 -2.599 1.00 0.00 C ATOM 271 SG CYS A 16 16.500 -2.254 -4.275 1.00 0.00 S ATOM 0 H CYS A 16 15.896 -2.764 0.376 1.00 0.00 H new ATOM 0 HA CYS A 16 17.694 -3.350 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.184 -3.381 -2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.228 -1.652 -2.337 1.00 0.00 H new ATOM 276 N TYR A 17 17.643 -1.112 0.267 1.00 0.00 N ATOM 277 CA TYR A 17 18.256 0.074 0.881 1.00 0.00 C ATOM 278 C TYR A 17 17.834 1.368 0.161 1.00 0.00 C ATOM 279 O TYR A 17 18.626 1.999 -0.536 1.00 0.00 O ATOM 280 CB TYR A 17 19.790 -0.106 0.998 1.00 0.00 C ATOM 281 CG TYR A 17 20.565 -0.450 -0.272 1.00 0.00 C ATOM 282 CD1 TYR A 17 20.651 -1.794 -0.706 1.00 0.00 C ATOM 283 CD2 TYR A 17 21.205 0.563 -1.023 1.00 0.00 C ATOM 284 CE1 TYR A 17 21.291 -2.109 -1.922 1.00 0.00 C ATOM 285 CE2 TYR A 17 21.849 0.248 -2.238 1.00 0.00 C ATOM 286 CZ TYR A 17 21.883 -1.087 -2.695 1.00 0.00 C ATOM 287 OH TYR A 17 22.490 -1.386 -3.881 1.00 0.00 O ATOM 0 H TYR A 17 17.269 -1.749 0.970 1.00 0.00 H new ATOM 0 HA TYR A 17 17.880 0.178 1.899 1.00 0.00 H new ATOM 0 HB2 TYR A 17 20.205 0.816 1.405 1.00 0.00 H new ATOM 0 HB3 TYR A 17 19.980 -0.891 1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 17 20.224 -2.582 -0.103 1.00 0.00 H new ATOM 0 HD2 TYR A 17 21.201 1.582 -0.665 1.00 0.00 H new ATOM 0 HE1 TYR A 17 21.328 -3.133 -2.262 1.00 0.00 H new ATOM 0 HE2 TYR A 17 22.316 1.029 -2.819 1.00 0.00 H new ATOM 0 HH TYR A 17 22.844 -0.565 -4.284 1.00 0.00 H new ATOM 297 N GLN A 18 16.566 1.758 0.353 1.00 0.00 N ATOM 298 CA GLN A 18 15.940 2.938 -0.244 1.00 0.00 C ATOM 299 C GLN A 18 14.664 3.294 0.550 1.00 0.00 C ATOM 300 O GLN A 18 14.301 2.610 1.509 1.00 0.00 O ATOM 301 CB GLN A 18 15.691 2.611 -1.738 1.00 0.00 C ATOM 302 CG GLN A 18 14.975 3.686 -2.576 1.00 0.00 C ATOM 303 CD GLN A 18 14.895 3.330 -4.065 1.00 0.00 C ATOM 304 OE1 GLN A 18 15.085 2.179 -4.456 1.00 0.00 O ATOM 305 NE2 GLN A 18 14.599 4.324 -4.908 1.00 0.00 N ATOM 0 H GLN A 18 15.926 1.237 0.953 1.00 0.00 H new ATOM 0 HA GLN A 18 16.571 3.826 -0.197 1.00 0.00 H new ATOM 0 HB2 GLN A 18 16.654 2.402 -2.205 1.00 0.00 H new ATOM 0 HB3 GLN A 18 15.105 1.693 -1.791 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.967 3.830 -2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 18 15.498 4.635 -2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 18 14.447 5.267 -4.551 1.00 0.00 H new ATOM 0 HE22 GLN A 18 14.525 4.139 -5.908 1.00 0.00 H new ATOM 314 N LYS A 19 14.005 4.403 0.188 1.00 0.00 N ATOM 315 CA LYS A 19 12.803 4.959 0.709 1.00 0.00 C ATOM 316 C LYS A 19 12.188 5.614 -0.546 1.00 0.00 C ATOM 317 O LYS A 19 12.815 6.355 -1.306 1.00 0.00 O ATOM 318 CB LYS A 19 13.079 6.007 1.764 1.00 0.00 C ATOM 319 CG LYS A 19 11.880 6.261 2.678 1.00 0.00 C ATOM 320 CD LYS A 19 11.943 7.736 3.066 1.00 0.00 C ATOM 321 CE LYS A 19 10.957 8.078 4.190 1.00 0.00 C ATOM 322 NZ LYS A 19 11.035 9.500 4.563 1.00 0.00 N ATOM 0 H LYS A 19 14.367 4.982 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 19 12.165 4.222 1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.930 5.692 2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.362 6.940 1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.945 6.033 2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.923 5.624 3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.956 7.984 3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.724 8.350 2.193 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.943 7.840 3.870 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.170 7.460 5.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.355 9.697 5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.997 9.721 4.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.808 10.089 3.736 1.00 0.00 H new ATOM 336 N ILE A 20 10.938 5.283 -0.705 1.00 0.00 N ATOM 337 CA ILE A 20 10.004 5.630 -1.756 1.00 0.00 C ATOM 338 C ILE A 20 8.583 5.666 -1.180 1.00 0.00 C ATOM 339 O ILE A 20 7.761 4.807 -1.494 1.00 0.00 O ATOM 340 CB ILE A 20 10.214 4.613 -2.911 1.00 0.00 C ATOM 341 CG1 ILE A 20 9.360 4.917 -4.148 1.00 0.00 C ATOM 342 CG2 ILE A 20 9.979 3.167 -2.458 1.00 0.00 C ATOM 343 CD1 ILE A 20 9.881 6.105 -4.957 1.00 0.00 C ATOM 0 H ILE A 20 10.485 4.685 -0.013 1.00 0.00 H new ATOM 0 HA ILE A 20 10.171 6.626 -2.165 1.00 0.00 H new ATOM 0 HB ILE A 20 11.259 4.724 -3.198 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.330 4.035 -4.787 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.336 5.119 -3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 20 10.137 2.492 -3.299 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.676 2.919 -1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.957 3.061 -2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.235 6.270 -5.819 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.886 6.997 -4.331 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.895 5.896 -5.299 1.00 0.00 H new ATOM 355 N PRO A 21 8.234 6.664 -0.351 1.00 0.00 N ATOM 356 CA PRO A 21 6.907 6.704 0.216 1.00 0.00 C ATOM 357 C PRO A 21 5.832 6.902 -0.842 1.00 0.00 C ATOM 358 O PRO A 21 5.911 7.785 -1.696 1.00 0.00 O ATOM 359 CB PRO A 21 6.873 7.801 1.256 1.00 0.00 C ATOM 360 CG PRO A 21 8.083 8.680 0.915 1.00 0.00 C ATOM 361 CD PRO A 21 9.043 7.768 0.137 1.00 0.00 C ATOM 0 HA PRO A 21 6.686 5.743 0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.943 8.367 1.207 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.947 7.396 2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.787 9.541 0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.554 9.067 1.818 1.00 0.00 H new ATOM 0 HD2 PRO A 21 9.510 8.305 -0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.848 7.409 0.779 1.00 0.00 H new ATOM 369 N ALA A 22 4.838 6.024 -0.734 1.00 0.00 N ATOM 370 CA ALA A 22 3.658 5.998 -1.615 1.00 0.00 C ATOM 371 C ALA A 22 2.388 5.892 -0.758 1.00 0.00 C ATOM 372 O ALA A 22 2.265 6.698 0.163 1.00 0.00 O ATOM 373 CB ALA A 22 3.823 4.923 -2.697 1.00 0.00 C ATOM 0 H ALA A 22 4.823 5.295 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 22 3.557 6.929 -2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.943 4.916 -3.340 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.708 5.141 -3.295 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.936 3.947 -2.226 1.00 0.00 H new ATOM 379 N PHE A 23 1.444 4.964 -1.028 1.00 0.00 N ATOM 380 CA PHE A 23 0.221 4.819 -0.233 1.00 0.00 C ATOM 381 C PHE A 23 -0.136 3.347 0.072 1.00 0.00 C ATOM 382 O PHE A 23 0.419 2.411 -0.504 1.00 0.00 O ATOM 383 CB PHE A 23 -0.973 5.406 -1.005 1.00 0.00 C ATOM 384 CG PHE A 23 -0.934 6.876 -1.382 1.00 0.00 C ATOM 385 CD1 PHE A 23 -0.247 7.294 -2.542 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.620 7.828 -0.596 1.00 0.00 C ATOM 387 CE1 PHE A 23 -0.153 8.669 -2.849 1.00 0.00 C ATOM 388 CE2 PHE A 23 -1.544 9.200 -0.913 1.00 0.00 C ATOM 389 CZ PHE A 23 -0.798 9.622 -2.032 1.00 0.00 C ATOM 0 H PHE A 23 1.514 4.301 -1.800 1.00 0.00 H new ATOM 0 HA PHE A 23 0.412 5.342 0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.091 4.830 -1.923 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.869 5.240 -0.407 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.207 6.563 -3.194 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.205 7.504 0.252 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.413 8.992 -3.710 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.057 9.926 -0.299 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.720 10.674 -2.264 1.00 0.00 H new ATOM 399 N TYR A 24 -1.126 3.189 0.967 1.00 0.00 N ATOM 400 CA TYR A 24 -1.739 1.949 1.461 1.00 0.00 C ATOM 401 C TYR A 24 -3.103 2.276 2.098 1.00 0.00 C ATOM 402 O TYR A 24 -3.268 3.339 2.695 1.00 0.00 O ATOM 403 CB TYR A 24 -0.747 1.244 2.402 1.00 0.00 C ATOM 404 CG TYR A 24 -1.138 -0.021 3.158 1.00 0.00 C ATOM 405 CD1 TYR A 24 -2.085 0.025 4.207 1.00 0.00 C ATOM 406 CD2 TYR A 24 -0.473 -1.241 2.883 1.00 0.00 C ATOM 407 CE1 TYR A 24 -2.400 -1.143 4.936 1.00 0.00 C ATOM 408 CE2 TYR A 24 -0.765 -2.401 3.632 1.00 0.00 C ATOM 409 CZ TYR A 24 -1.755 -2.363 4.636 1.00 0.00 C ATOM 410 OH TYR A 24 -2.100 -3.503 5.304 1.00 0.00 O ATOM 0 H TYR A 24 -1.556 4.005 1.403 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.946 1.247 0.653 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.135 1.001 1.810 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.439 1.978 3.147 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.570 0.958 4.452 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.263 -1.284 2.094 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.136 -1.103 5.725 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.230 -3.319 3.436 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.560 -4.251 4.974 1.00 0.00 H new ATOM 420 N TYR A 25 -4.058 1.329 2.041 1.00 0.00 N ATOM 421 CA TYR A 25 -5.426 1.496 2.541 1.00 0.00 C ATOM 422 C TYR A 25 -5.447 1.349 4.059 1.00 0.00 C ATOM 423 O TYR A 25 -5.281 0.240 4.567 1.00 0.00 O ATOM 424 CB TYR A 25 -6.346 0.442 1.888 1.00 0.00 C ATOM 425 CG TYR A 25 -7.768 0.360 2.446 1.00 0.00 C ATOM 426 CD1 TYR A 25 -8.553 1.526 2.585 1.00 0.00 C ATOM 427 CD2 TYR A 25 -8.322 -0.887 2.815 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.859 1.448 3.112 1.00 0.00 C ATOM 429 CE2 TYR A 25 -9.682 -0.983 3.182 1.00 0.00 C ATOM 430 CZ TYR A 25 -10.443 0.189 3.364 1.00 0.00 C ATOM 431 OH TYR A 25 -11.745 0.103 3.767 1.00 0.00 O ATOM 0 H TYR A 25 -3.891 0.408 1.636 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.787 2.492 2.283 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.407 0.652 0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.878 -0.537 1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.151 2.483 2.286 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.702 -1.771 2.816 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.412 2.352 3.322 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.138 -1.952 3.323 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.986 -0.838 3.895 1.00 0.00 H new ATOM 441 N ASN A 26 -5.671 2.467 4.779 1.00 0.00 N ATOM 442 CA ASN A 26 -5.698 2.449 6.230 1.00 0.00 C ATOM 443 C ASN A 26 -7.085 2.008 6.701 1.00 0.00 C ATOM 444 O ASN A 26 -8.062 2.736 6.517 1.00 0.00 O ATOM 445 CB ASN A 26 -5.357 3.857 6.735 1.00 0.00 C ATOM 446 CG ASN A 26 -5.258 3.989 8.258 1.00 0.00 C ATOM 447 OD1 ASN A 26 -5.713 4.983 8.818 1.00 0.00 O ATOM 448 ND2 ASN A 26 -4.656 3.007 8.937 1.00 0.00 N ATOM 0 H ASN A 26 -5.834 3.386 4.367 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.967 1.745 6.628 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.408 4.165 6.296 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.116 4.551 6.373 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.564 3.070 9.951 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.289 2.195 8.441 1.00 0.00 H new ATOM 455 N GLN A 27 -7.159 0.823 7.325 1.00 0.00 N ATOM 456 CA GLN A 27 -8.393 0.235 7.839 1.00 0.00 C ATOM 457 C GLN A 27 -8.716 0.736 9.259 1.00 0.00 C ATOM 458 O GLN A 27 -9.112 -0.031 10.136 1.00 0.00 O ATOM 459 CB GLN A 27 -8.264 -1.298 7.793 1.00 0.00 C ATOM 460 CG GLN A 27 -7.875 -1.801 6.397 1.00 0.00 C ATOM 461 CD GLN A 27 -7.782 -3.323 6.369 1.00 0.00 C ATOM 462 OE1 GLN A 27 -6.811 -3.882 6.876 1.00 0.00 O ATOM 463 NE2 GLN A 27 -8.776 -3.996 5.782 1.00 0.00 N ATOM 0 H GLN A 27 -6.340 0.237 7.487 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.228 0.546 7.212 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.515 -1.621 8.516 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.210 -1.750 8.091 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.612 -1.465 5.667 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.918 -1.369 6.105 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.563 -3.491 5.374 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.748 -5.015 5.742 1.00 0.00 H new ATOM 472 N LYS A 28 -8.538 2.045 9.459 1.00 0.00 N ATOM 473 CA LYS A 28 -8.795 2.835 10.665 1.00 0.00 C ATOM 474 C LYS A 28 -9.601 4.063 10.221 1.00 0.00 C ATOM 475 O LYS A 28 -10.536 4.509 10.885 1.00 0.00 O ATOM 476 CB LYS A 28 -7.476 3.191 11.371 1.00 0.00 C ATOM 477 CG LYS A 28 -7.709 3.964 12.678 1.00 0.00 C ATOM 478 CD LYS A 28 -6.374 4.273 13.373 1.00 0.00 C ATOM 479 CE LYS A 28 -6.561 5.128 14.635 1.00 0.00 C ATOM 480 NZ LYS A 28 -7.327 4.423 15.679 1.00 0.00 N ATOM 0 H LYS A 28 -8.176 2.633 8.709 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.370 2.278 11.405 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.922 2.277 11.585 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.858 3.789 10.702 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.238 4.893 12.467 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.344 3.379 13.344 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.880 3.338 13.639 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.716 4.794 12.677 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.584 5.407 15.030 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.075 6.053 14.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.370 5.012 16.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.292 4.239 15.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.861 3.521 15.902 1.00 0.00 H new ATOM 494 N LYS A 29 -9.202 4.562 9.052 1.00 0.00 N ATOM 495 CA LYS A 29 -9.707 5.641 8.254 1.00 0.00 C ATOM 496 C LYS A 29 -10.730 5.035 7.337 1.00 0.00 C ATOM 497 O LYS A 29 -11.720 4.476 7.816 1.00 0.00 O ATOM 498 CB LYS A 29 -8.485 6.307 7.590 1.00 0.00 C ATOM 499 CG LYS A 29 -8.750 7.558 6.727 1.00 0.00 C ATOM 500 CD LYS A 29 -8.544 8.881 7.481 1.00 0.00 C ATOM 501 CE LYS A 29 -9.516 9.052 8.656 1.00 0.00 C ATOM 502 NZ LYS A 29 -9.377 10.378 9.282 1.00 0.00 N ATOM 0 H LYS A 29 -8.395 4.143 8.590 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.219 6.441 8.789 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.780 6.581 8.375 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.992 5.563 6.965 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.090 7.537 5.860 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.772 7.519 6.351 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.520 8.927 7.852 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.669 9.713 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.539 8.919 8.305 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.331 8.276 9.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.048 10.461 10.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.407 10.494 9.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.578 11.117 8.578 1.00 0.00 H new ATOM 516 N LYS A 30 -10.474 5.135 6.038 1.00 0.00 N ATOM 517 CA LYS A 30 -11.419 4.726 5.030 1.00 0.00 C ATOM 518 C LYS A 30 -10.905 5.041 3.609 1.00 0.00 C ATOM 519 O LYS A 30 -11.718 5.230 2.704 1.00 0.00 O ATOM 520 CB LYS A 30 -12.749 5.455 5.323 1.00 0.00 C ATOM 521 CG LYS A 30 -12.559 6.951 5.528 1.00 0.00 C ATOM 522 CD LYS A 30 -13.857 7.746 5.735 1.00 0.00 C ATOM 523 CE LYS A 30 -14.641 7.288 6.975 1.00 0.00 C ATOM 524 NZ LYS A 30 -15.788 8.172 7.249 1.00 0.00 N ATOM 0 H LYS A 30 -9.600 5.504 5.663 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.563 3.646 5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.440 5.289 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.207 5.025 6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.914 7.105 6.393 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.035 7.358 4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.618 8.805 5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.488 7.641 4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.995 6.268 6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.978 7.273 7.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.294 7.833 8.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.448 9.141 7.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.433 8.167 6.433 1.00 0.00 H new ATOM 538 N GLN A 31 -9.578 5.093 3.385 1.00 0.00 N ATOM 539 CA GLN A 31 -8.991 5.414 2.086 1.00 0.00 C ATOM 540 C GLN A 31 -7.503 5.076 2.122 1.00 0.00 C ATOM 541 O GLN A 31 -6.986 4.536 3.108 1.00 0.00 O ATOM 542 CB GLN A 31 -9.226 6.904 1.734 1.00 0.00 C ATOM 543 CG GLN A 31 -8.232 7.844 2.439 1.00 0.00 C ATOM 544 CD GLN A 31 -8.836 9.205 2.786 1.00 0.00 C ATOM 545 OE1 GLN A 31 -8.536 10.207 2.140 1.00 0.00 O ATOM 546 NE2 GLN A 31 -9.687 9.246 3.815 1.00 0.00 N ATOM 0 H GLN A 31 -8.885 4.911 4.111 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.470 4.822 1.307 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.142 7.036 0.655 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -10.243 7.183 2.011 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.876 7.368 3.353 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.363 7.992 1.797 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.911 8.392 4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.113 10.131 4.089 1.00 0.00 H new ATOM 555 N CYS A 32 -6.806 5.439 1.042 1.00 0.00 N ATOM 556 CA CYS A 32 -5.400 5.190 0.919 1.00 0.00 C ATOM 557 C CYS A 32 -4.654 6.338 1.558 1.00 0.00 C ATOM 558 O CYS A 32 -4.622 7.452 1.032 1.00 0.00 O ATOM 559 CB CYS A 32 -5.003 5.016 -0.540 1.00 0.00 C ATOM 560 SG CYS A 32 -3.818 3.684 -0.845 1.00 0.00 S ATOM 0 H CYS A 32 -7.217 5.913 0.238 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.143 4.261 1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.902 4.826 -1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.578 5.952 -0.901 1.00 0.00 H new ATOM 565 N GLU A 33 -4.106 6.063 2.736 1.00 0.00 N ATOM 566 CA GLU A 33 -3.285 6.974 3.463 1.00 0.00 C ATOM 567 C GLU A 33 -1.884 6.716 2.912 1.00 0.00 C ATOM 568 O GLU A 33 -1.621 5.697 2.270 1.00 0.00 O ATOM 569 CB GLU A 33 -3.397 6.630 4.937 1.00 0.00 C ATOM 570 CG GLU A 33 -4.801 6.862 5.522 1.00 0.00 C ATOM 571 CD GLU A 33 -5.227 8.331 5.450 1.00 0.00 C ATOM 572 OE1 GLU A 33 -4.887 9.074 6.397 1.00 0.00 O ATOM 573 OE2 GLU A 33 -5.881 8.693 4.446 1.00 0.00 O ATOM 0 H GLU A 33 -4.235 5.169 3.210 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.557 8.025 3.361 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.122 5.585 5.079 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.677 7.228 5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.523 6.250 4.981 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.818 6.532 6.561 1.00 0.00 H new ATOM 580 N GLY A 34 -0.958 7.627 3.170 1.00 0.00 N ATOM 581 CA GLY A 34 0.386 7.434 2.647 1.00 0.00 C ATOM 582 C GLY A 34 1.168 6.458 3.519 1.00 0.00 C ATOM 583 O GLY A 34 0.895 6.355 4.718 1.00 0.00 O ATOM 0 H GLY A 34 -1.102 8.476 3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.334 7.056 1.626 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.907 8.391 2.606 1.00 0.00 H new ATOM 587 N PHE A 35 2.132 5.739 2.927 1.00 0.00 N ATOM 588 CA PHE A 35 2.924 4.775 3.681 1.00 0.00 C ATOM 589 C PHE A 35 4.383 4.836 3.186 1.00 0.00 C ATOM 590 O PHE A 35 4.661 5.363 2.102 1.00 0.00 O ATOM 591 CB PHE A 35 2.294 3.366 3.540 1.00 0.00 C ATOM 592 CG PHE A 35 2.578 2.485 2.326 1.00 0.00 C ATOM 593 CD1 PHE A 35 3.052 2.995 1.100 1.00 0.00 C ATOM 594 CD2 PHE A 35 2.446 1.085 2.475 1.00 0.00 C ATOM 595 CE1 PHE A 35 3.574 2.120 0.126 1.00 0.00 C ATOM 596 CE2 PHE A 35 2.803 0.216 1.423 1.00 0.00 C ATOM 597 CZ PHE A 35 3.458 0.728 0.291 1.00 0.00 C ATOM 0 H PHE A 35 2.375 5.810 1.939 1.00 0.00 H new ATOM 0 HA PHE A 35 2.928 5.013 4.745 1.00 0.00 H new ATOM 0 HB2 PHE A 35 2.590 2.797 4.421 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.213 3.495 3.592 1.00 0.00 H new ATOM 0 HD1 PHE A 35 3.015 4.057 0.907 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.069 0.678 3.402 1.00 0.00 H new ATOM 0 HE1 PHE A 35 4.064 2.520 -0.749 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.574 -0.837 1.488 1.00 0.00 H new ATOM 0 HZ PHE A 35 3.870 0.057 -0.448 1.00 0.00 H new ATOM 607 N THR A 36 5.324 4.311 3.985 1.00 0.00 N ATOM 608 CA THR A 36 6.740 4.287 3.625 1.00 0.00 C ATOM 609 C THR A 36 7.054 2.918 3.020 1.00 0.00 C ATOM 610 O THR A 36 6.849 1.888 3.664 1.00 0.00 O ATOM 611 CB THR A 36 7.652 4.580 4.831 1.00 0.00 C ATOM 612 OG1 THR A 36 7.287 5.808 5.432 1.00 0.00 O ATOM 613 CG2 THR A 36 9.113 4.677 4.350 1.00 0.00 C ATOM 0 H THR A 36 5.121 3.894 4.894 1.00 0.00 H new ATOM 0 HA THR A 36 6.937 5.076 2.899 1.00 0.00 H new ATOM 0 HB THR A 36 7.546 3.776 5.559 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.872 5.984 6.198 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.763 4.884 5.200 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.408 3.734 3.889 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.203 5.481 3.620 1.00 0.00 H new ATOM 621 N TRP A 37 7.548 2.924 1.776 1.00 0.00 N ATOM 622 CA TRP A 37 7.943 1.744 1.010 1.00 0.00 C ATOM 623 C TRP A 37 9.432 1.944 0.666 1.00 0.00 C ATOM 624 O TRP A 37 9.855 3.088 0.534 1.00 0.00 O ATOM 625 CB TRP A 37 6.934 1.620 -0.154 1.00 0.00 C ATOM 626 CG TRP A 37 7.291 0.840 -1.378 1.00 0.00 C ATOM 627 CD1 TRP A 37 7.754 -0.424 -1.455 1.00 0.00 C ATOM 628 CD2 TRP A 37 7.242 1.320 -2.750 1.00 0.00 C ATOM 629 NE1 TRP A 37 8.301 -0.617 -2.711 1.00 0.00 N ATOM 630 CE2 TRP A 37 8.082 0.479 -3.531 1.00 0.00 C ATOM 631 CE3 TRP A 37 6.687 2.460 -3.381 1.00 0.00 C ATOM 632 CZ2 TRP A 37 8.499 0.860 -4.824 1.00 0.00 C ATOM 633 CZ3 TRP A 37 6.957 2.747 -4.734 1.00 0.00 C ATOM 634 CH2 TRP A 37 7.893 1.968 -5.446 1.00 0.00 C ATOM 0 H TRP A 37 7.688 3.791 1.257 1.00 0.00 H new ATOM 0 HA TRP A 37 7.895 0.781 1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 37 6.022 1.183 0.254 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.686 2.631 -0.476 1.00 0.00 H new ATOM 0 HD1 TRP A 37 7.706 -1.162 -0.668 1.00 0.00 H new ATOM 0 HE1 TRP A 37 8.802 -1.458 -2.997 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.046 3.120 -2.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.276 0.307 -5.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 6.448 3.563 -5.225 1.00 0.00 H new ATOM 0 HH2 TRP A 37 8.144 2.221 -6.466 1.00 0.00 H new ATOM 645 N SER A 38 10.256 0.878 0.601 1.00 0.00 N ATOM 646 CA SER A 38 11.695 0.990 0.299 1.00 0.00 C ATOM 647 C SER A 38 11.978 0.769 -1.187 1.00 0.00 C ATOM 648 O SER A 38 12.713 1.555 -1.780 1.00 0.00 O ATOM 649 CB SER A 38 12.549 0.030 1.148 1.00 0.00 C ATOM 650 OG SER A 38 12.523 0.405 2.508 1.00 0.00 O ATOM 0 H SER A 38 9.943 -0.080 0.756 1.00 0.00 H new ATOM 0 HA SER A 38 11.980 2.009 0.560 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.176 -0.988 1.040 1.00 0.00 H new ATOM 0 HB3 SER A 38 13.577 0.033 0.785 1.00 0.00 H new ATOM 0 HG SER A 38 13.055 1.219 2.633 1.00 0.00 H new ATOM 656 N GLY A 39 11.414 -0.285 -1.789 1.00 0.00 N ATOM 657 CA GLY A 39 11.601 -0.598 -3.197 1.00 0.00 C ATOM 658 C GLY A 39 12.152 -1.998 -3.423 1.00 0.00 C ATOM 659 O GLY A 39 12.689 -2.638 -2.518 1.00 0.00 O ATOM 0 H GLY A 39 10.810 -0.947 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.647 -0.500 -3.716 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.281 0.130 -3.639 1.00 0.00 H new ATOM 663 N CYS A 40 11.992 -2.453 -4.672 1.00 0.00 N ATOM 664 CA CYS A 40 12.439 -3.734 -5.205 1.00 0.00 C ATOM 665 C CYS A 40 11.931 -4.942 -4.380 1.00 0.00 C ATOM 666 O CYS A 40 12.553 -6.004 -4.417 1.00 0.00 O ATOM 667 CB CYS A 40 13.989 -3.726 -5.331 1.00 0.00 C ATOM 668 SG CYS A 40 14.829 -2.099 -5.450 1.00 0.00 S ATOM 0 H CYS A 40 11.514 -1.894 -5.379 1.00 0.00 H new ATOM 0 HA CYS A 40 12.001 -3.860 -6.195 1.00 0.00 H new ATOM 0 HB2 CYS A 40 14.398 -4.252 -4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 40 14.256 -4.306 -6.214 1.00 0.00 H new ATOM 673 N GLY A 41 10.811 -4.800 -3.647 1.00 0.00 N ATOM 674 CA GLY A 41 10.243 -5.859 -2.820 1.00 0.00 C ATOM 675 C GLY A 41 8.988 -5.394 -2.072 1.00 0.00 C ATOM 676 O GLY A 41 8.939 -5.501 -0.848 1.00 0.00 O ATOM 0 H GLY A 41 10.275 -3.933 -3.618 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.995 -6.715 -3.447 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.989 -6.197 -2.101 1.00 0.00 H new ATOM 680 N GLY A 42 7.974 -4.900 -2.803 1.00 0.00 N ATOM 681 CA GLY A 42 6.706 -4.407 -2.264 1.00 0.00 C ATOM 682 C GLY A 42 5.530 -5.347 -2.566 1.00 0.00 C ATOM 683 O GLY A 42 5.528 -6.026 -3.594 1.00 0.00 O ATOM 0 H GLY A 42 8.022 -4.833 -3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.798 -4.282 -1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.496 -3.423 -2.682 1.00 0.00 H new ATOM 687 N ASN A 43 4.522 -5.372 -1.674 1.00 0.00 N ATOM 688 CA ASN A 43 3.308 -6.191 -1.800 1.00 0.00 C ATOM 689 C ASN A 43 2.354 -5.577 -2.851 1.00 0.00 C ATOM 690 O ASN A 43 2.788 -4.822 -3.722 1.00 0.00 O ATOM 691 CB ASN A 43 2.612 -6.317 -0.423 1.00 0.00 C ATOM 692 CG ASN A 43 3.503 -6.856 0.701 1.00 0.00 C ATOM 693 OD1 ASN A 43 3.595 -6.250 1.766 1.00 0.00 O ATOM 694 ND2 ASN A 43 4.142 -8.009 0.480 1.00 0.00 N ATOM 0 H ASN A 43 4.533 -4.807 -0.825 1.00 0.00 H new ATOM 0 HA ASN A 43 3.583 -7.190 -2.138 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.236 -5.337 -0.131 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.747 -6.972 -0.528 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.730 -8.414 1.208 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.042 -8.484 -0.417 1.00 0.00 H new ATOM 701 N SER A 44 1.054 -5.909 -2.789 1.00 0.00 N ATOM 702 CA SER A 44 0.026 -5.405 -3.698 1.00 0.00 C ATOM 703 C SER A 44 -0.614 -4.114 -3.155 1.00 0.00 C ATOM 704 O SER A 44 -1.070 -3.304 -3.963 1.00 0.00 O ATOM 705 CB SER A 44 -1.031 -6.485 -3.940 1.00 0.00 C ATOM 706 OG SER A 44 -0.470 -7.616 -4.574 1.00 0.00 O ATOM 0 H SER A 44 0.686 -6.551 -2.087 1.00 0.00 H new ATOM 0 HA SER A 44 0.496 -5.158 -4.650 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.476 -6.781 -2.990 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.834 -6.080 -4.556 1.00 0.00 H new ATOM 0 HG SER A 44 -1.166 -8.291 -4.715 1.00 0.00 H new ATOM 712 N ASN A 45 -0.644 -3.891 -1.821 1.00 0.00 N ATOM 713 CA ASN A 45 -1.209 -2.669 -1.218 1.00 0.00 C ATOM 714 C ASN A 45 -0.228 -1.472 -1.286 1.00 0.00 C ATOM 715 O ASN A 45 -0.331 -0.504 -0.535 1.00 0.00 O ATOM 716 CB ASN A 45 -1.762 -3.001 0.191 1.00 0.00 C ATOM 717 CG ASN A 45 -2.747 -1.971 0.782 1.00 0.00 C ATOM 718 OD1 ASN A 45 -2.951 -0.893 0.236 1.00 0.00 O ATOM 719 ND2 ASN A 45 -3.377 -2.286 1.919 1.00 0.00 N ATOM 0 H ASN A 45 -0.278 -4.553 -1.137 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.058 -2.321 -1.806 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.260 -3.969 0.147 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.921 -3.107 0.876 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.033 -1.627 2.338 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.202 -3.185 2.367 1.00 0.00 H new ATOM 726 N ARG A 46 0.743 -1.578 -2.198 1.00 0.00 N ATOM 727 CA ARG A 46 1.816 -0.680 -2.575 1.00 0.00 C ATOM 728 C ARG A 46 1.397 0.244 -3.727 1.00 0.00 C ATOM 729 O ARG A 46 2.016 0.225 -4.791 1.00 0.00 O ATOM 730 CB ARG A 46 2.972 -1.630 -2.909 1.00 0.00 C ATOM 731 CG ARG A 46 4.314 -1.028 -3.375 1.00 0.00 C ATOM 732 CD ARG A 46 4.724 -1.788 -4.648 1.00 0.00 C ATOM 733 NE ARG A 46 6.035 -1.394 -5.184 1.00 0.00 N ATOM 734 CZ ARG A 46 6.875 -2.201 -5.865 1.00 0.00 C ATOM 735 NH1 ARG A 46 6.719 -3.535 -5.888 1.00 0.00 N ATOM 736 NH2 ARG A 46 7.890 -1.666 -6.556 1.00 0.00 N ATOM 0 H ARG A 46 0.791 -2.424 -2.766 1.00 0.00 H new ATOM 0 HA ARG A 46 2.102 0.024 -1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.170 -2.234 -2.023 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.627 -2.310 -3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.210 0.038 -3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.074 -1.132 -2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.737 -2.856 -4.432 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.966 -1.627 -5.415 1.00 0.00 H new ATOM 0 HE ARG A 46 6.334 -0.431 -5.028 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.947 -3.967 -5.380 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.373 -4.116 -6.413 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.024 -0.655 -6.565 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.529 -2.270 -7.073 1.00 0.00 H new ATOM 750 N PHE A 47 0.343 1.048 -3.541 1.00 0.00 N ATOM 751 CA PHE A 47 -0.181 1.971 -4.514 1.00 0.00 C ATOM 752 C PHE A 47 0.478 3.343 -4.577 1.00 0.00 C ATOM 753 O PHE A 47 0.860 3.915 -3.564 1.00 0.00 O ATOM 754 CB PHE A 47 -1.687 2.067 -4.328 1.00 0.00 C ATOM 755 CG PHE A 47 -2.445 0.759 -4.132 1.00 0.00 C ATOM 756 CD1 PHE A 47 -2.796 0.024 -5.290 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.843 0.282 -2.865 1.00 0.00 C ATOM 758 CE1 PHE A 47 -3.644 -1.099 -5.195 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.780 -0.774 -2.783 1.00 0.00 C ATOM 760 CZ PHE A 47 -4.162 -1.480 -3.942 1.00 0.00 C ATOM 0 H PHE A 47 -0.180 1.062 -2.665 1.00 0.00 H new ATOM 0 HA PHE A 47 0.069 1.555 -5.490 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.882 2.704 -3.465 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.104 2.573 -5.199 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.412 0.325 -6.253 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.436 0.720 -1.966 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -3.895 -1.665 -6.080 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -4.205 -1.041 -1.827 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.849 -2.310 -3.869 1.00 0.00 H new ATOM 770 N LYS A 48 0.567 3.853 -5.813 1.00 0.00 N ATOM 771 CA LYS A 48 1.128 5.122 -6.227 1.00 0.00 C ATOM 772 C LYS A 48 0.078 6.233 -6.119 1.00 0.00 C ATOM 773 O LYS A 48 0.420 7.330 -5.681 1.00 0.00 O ATOM 774 CB LYS A 48 1.612 4.964 -7.680 1.00 0.00 C ATOM 775 CG LYS A 48 3.031 4.384 -7.809 1.00 0.00 C ATOM 776 CD LYS A 48 3.195 3.012 -7.134 1.00 0.00 C ATOM 777 CE LYS A 48 4.550 2.385 -7.487 1.00 0.00 C ATOM 778 NZ LYS A 48 4.781 1.135 -6.743 1.00 0.00 N ATOM 0 H LYS A 48 0.212 3.330 -6.613 1.00 0.00 H new ATOM 0 HA LYS A 48 1.961 5.401 -5.582 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.917 4.317 -8.215 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.583 5.938 -8.169 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.283 4.293 -8.865 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.742 5.084 -7.370 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.112 3.122 -6.053 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.390 2.349 -7.450 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.590 2.184 -8.558 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.348 3.094 -7.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.577 1.264 -6.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.925 0.887 -6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.004 0.370 -7.411 1.00 0.00 H new ATOM 792 N THR A 49 -1.171 5.973 -6.544 1.00 0.00 N ATOM 793 CA THR A 49 -2.270 6.937 -6.476 1.00 0.00 C ATOM 794 C THR A 49 -3.418 6.336 -5.644 1.00 0.00 C ATOM 795 O THR A 49 -3.653 5.127 -5.646 1.00 0.00 O ATOM 796 CB THR A 49 -2.703 7.388 -7.890 1.00 0.00 C ATOM 797 OG1 THR A 49 -2.730 6.316 -8.810 1.00 0.00 O ATOM 798 CG2 THR A 49 -1.742 8.456 -8.433 1.00 0.00 C ATOM 0 H THR A 49 -1.443 5.077 -6.948 1.00 0.00 H new ATOM 0 HA THR A 49 -1.941 7.845 -5.971 1.00 0.00 H new ATOM 0 HB THR A 49 -3.710 7.791 -7.788 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.586 6.315 -9.286 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.063 8.761 -9.429 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.747 9.321 -7.769 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.734 8.045 -8.486 1.00 0.00 H new ATOM 806 N ILE A 50 -4.119 7.215 -4.916 1.00 0.00 N ATOM 807 CA ILE A 50 -5.236 6.917 -4.017 1.00 0.00 C ATOM 808 C ILE A 50 -6.479 6.358 -4.718 1.00 0.00 C ATOM 809 O ILE A 50 -7.255 5.624 -4.111 1.00 0.00 O ATOM 810 CB ILE A 50 -5.566 8.185 -3.183 1.00 0.00 C ATOM 811 CG1 ILE A 50 -6.725 7.928 -2.194 1.00 0.00 C ATOM 812 CG2 ILE A 50 -5.937 9.383 -4.079 1.00 0.00 C ATOM 813 CD1 ILE A 50 -6.855 9.020 -1.125 1.00 0.00 C ATOM 0 H ILE A 50 -3.907 8.212 -4.942 1.00 0.00 H new ATOM 0 HA ILE A 50 -4.915 6.110 -3.359 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.660 8.424 -2.626 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -7.660 7.858 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.572 6.966 -1.706 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.160 10.248 -3.455 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.101 9.617 -4.738 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.812 9.132 -4.678 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -7.686 8.782 -0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.933 9.074 -0.546 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -7.038 9.981 -1.607 1.00 0.00 H new ATOM 825 N GLU A 51 -6.663 6.668 -5.999 1.00 0.00 N ATOM 826 CA GLU A 51 -7.810 6.211 -6.777 1.00 0.00 C ATOM 827 C GLU A 51 -7.628 4.736 -7.081 1.00 0.00 C ATOM 828 O GLU A 51 -8.487 3.906 -6.815 1.00 0.00 O ATOM 829 CB GLU A 51 -7.928 7.066 -8.049 1.00 0.00 C ATOM 830 CG GLU A 51 -8.030 8.560 -7.712 1.00 0.00 C ATOM 831 CD GLU A 51 -8.478 9.385 -8.920 1.00 0.00 C ATOM 832 OE1 GLU A 51 -7.599 9.711 -9.748 1.00 0.00 O ATOM 833 OE2 GLU A 51 -9.694 9.670 -9.001 1.00 0.00 O ATOM 0 H GLU A 51 -6.014 7.249 -6.530 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.741 6.327 -6.222 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.061 6.894 -8.687 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.807 6.758 -8.616 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.736 8.701 -6.894 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.062 8.921 -7.364 1.00 0.00 H new ATOM 840 N GLU A 52 -6.449 4.472 -7.620 1.00 0.00 N ATOM 841 CA GLU A 52 -5.854 3.201 -7.991 1.00 0.00 C ATOM 842 C GLU A 52 -5.842 2.226 -6.809 1.00 0.00 C ATOM 843 O GLU A 52 -5.905 1.012 -6.997 1.00 0.00 O ATOM 844 CB GLU A 52 -4.429 3.549 -8.489 1.00 0.00 C ATOM 845 CG GLU A 52 -4.362 3.616 -10.022 1.00 0.00 C ATOM 846 CD GLU A 52 -5.357 4.625 -10.607 1.00 0.00 C ATOM 847 OE1 GLU A 52 -5.064 5.838 -10.517 1.00 0.00 O ATOM 848 OE2 GLU A 52 -6.399 4.171 -11.127 1.00 0.00 O ATOM 0 H GLU A 52 -5.810 5.238 -7.833 1.00 0.00 H new ATOM 0 HA GLU A 52 -6.424 2.690 -8.767 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.121 4.507 -8.069 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.724 2.801 -8.127 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.351 3.888 -10.327 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -4.565 2.628 -10.435 1.00 0.00 H new ATOM 855 N CYS A 53 -5.756 2.772 -5.594 1.00 0.00 N ATOM 856 CA CYS A 53 -5.786 2.051 -4.341 1.00 0.00 C ATOM 857 C CYS A 53 -7.228 1.683 -4.034 1.00 0.00 C ATOM 858 O CYS A 53 -7.550 0.512 -3.826 1.00 0.00 O ATOM 859 CB CYS A 53 -5.265 2.977 -3.254 1.00 0.00 C ATOM 860 SG CYS A 53 -5.005 2.247 -1.623 1.00 0.00 S ATOM 0 H CYS A 53 -5.659 3.779 -5.462 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.176 1.149 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.319 3.400 -3.592 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.965 3.806 -3.148 1.00 0.00 H new ATOM 865 N ARG A 54 -8.083 2.720 -4.018 1.00 0.00 N ATOM 866 CA ARG A 54 -9.499 2.539 -3.730 1.00 0.00 C ATOM 867 C ARG A 54 -10.205 1.656 -4.779 1.00 0.00 C ATOM 868 O ARG A 54 -11.206 1.027 -4.441 1.00 0.00 O ATOM 869 CB ARG A 54 -10.188 3.898 -3.544 1.00 0.00 C ATOM 870 CG ARG A 54 -9.701 4.609 -2.263 1.00 0.00 C ATOM 871 CD ARG A 54 -10.655 5.740 -1.856 1.00 0.00 C ATOM 872 NE ARG A 54 -10.398 6.957 -2.643 1.00 0.00 N ATOM 873 CZ ARG A 54 -10.601 8.226 -2.243 1.00 0.00 C ATOM 874 NH1 ARG A 54 -11.125 8.510 -1.039 1.00 0.00 N ATOM 875 NH2 ARG A 54 -10.269 9.230 -3.067 1.00 0.00 N ATOM 0 H ARG A 54 -7.810 3.686 -4.202 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.581 1.995 -2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.989 4.529 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.268 3.756 -3.494 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.623 3.886 -1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.702 5.014 -2.427 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.687 5.420 -2.001 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.535 5.957 -0.795 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.029 6.826 -3.585 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -11.380 7.755 -0.403 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.268 9.481 -0.761 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.869 9.027 -3.983 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.417 10.197 -2.778 1.00 0.00 H new ATOM 889 N ARG A 55 -9.709 1.562 -6.028 1.00 0.00 N ATOM 890 CA ARG A 55 -10.299 0.719 -7.068 1.00 0.00 C ATOM 891 C ARG A 55 -10.512 -0.743 -6.625 1.00 0.00 C ATOM 892 O ARG A 55 -11.486 -1.378 -7.030 1.00 0.00 O ATOM 893 CB ARG A 55 -9.326 0.718 -8.257 1.00 0.00 C ATOM 894 CG ARG A 55 -9.525 1.927 -9.184 1.00 0.00 C ATOM 895 CD ARG A 55 -10.561 1.667 -10.286 1.00 0.00 C ATOM 896 NE ARG A 55 -10.729 2.846 -11.152 1.00 0.00 N ATOM 897 CZ ARG A 55 -9.888 3.244 -12.126 1.00 0.00 C ATOM 898 NH1 ARG A 55 -8.788 2.540 -12.435 1.00 0.00 N ATOM 899 NH2 ARG A 55 -10.154 4.370 -12.804 1.00 0.00 N ATOM 0 H ARG A 55 -8.883 2.074 -6.338 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.280 1.126 -7.313 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.302 0.716 -7.884 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.459 -0.200 -8.830 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.840 2.786 -8.591 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.571 2.188 -9.643 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.249 0.813 -10.887 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.518 1.406 -9.834 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.561 3.415 -11.000 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.573 1.682 -11.928 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -8.167 2.863 -13.177 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.986 4.916 -12.580 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.524 4.681 -13.544 1.00 0.00 H new ATOM 913 N THR A 56 -9.587 -1.253 -5.802 1.00 0.00 N ATOM 914 CA THR A 56 -9.536 -2.620 -5.292 1.00 0.00 C ATOM 915 C THR A 56 -9.795 -2.716 -3.782 1.00 0.00 C ATOM 916 O THR A 56 -10.524 -3.618 -3.370 1.00 0.00 O ATOM 917 CB THR A 56 -8.156 -3.224 -5.635 1.00 0.00 C ATOM 918 OG1 THR A 56 -7.947 -3.178 -7.035 1.00 0.00 O ATOM 919 CG2 THR A 56 -8.038 -4.689 -5.183 1.00 0.00 C ATOM 0 H THR A 56 -8.812 -0.686 -5.457 1.00 0.00 H new ATOM 0 HA THR A 56 -10.338 -3.181 -5.771 1.00 0.00 H new ATOM 0 HB THR A 56 -7.408 -2.632 -5.107 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.070 -3.560 -7.248 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.052 -5.072 -5.445 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.176 -4.749 -4.103 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.803 -5.286 -5.680 1.00 0.00 H new ATOM 927 N CYS A 57 -9.214 -1.840 -2.944 1.00 0.00 N ATOM 928 CA CYS A 57 -9.379 -1.897 -1.509 1.00 0.00 C ATOM 929 C CYS A 57 -10.664 -1.239 -1.013 1.00 0.00 C ATOM 930 O CYS A 57 -11.007 -1.438 0.154 1.00 0.00 O ATOM 931 CB CYS A 57 -8.104 -1.346 -0.867 1.00 0.00 C ATOM 932 SG CYS A 57 -6.656 -2.457 -0.919 1.00 0.00 S ATOM 0 H CYS A 57 -8.617 -1.075 -3.259 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.511 -2.934 -1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.842 -0.412 -1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.317 -1.104 0.174 1.00 0.00 H new ATOM 937 N ILE A 58 -11.369 -0.481 -1.866 1.00 0.00 N ATOM 938 CA ILE A 58 -12.665 0.116 -1.498 1.00 0.00 C ATOM 939 C ILE A 58 -13.809 -0.599 -2.238 1.00 0.00 C ATOM 940 O ILE A 58 -14.944 -0.616 -1.762 1.00 0.00 O ATOM 941 CB ILE A 58 -12.725 1.644 -1.661 1.00 0.00 C ATOM 942 CG1 ILE A 58 -11.636 2.343 -0.835 1.00 0.00 C ATOM 943 CG2 ILE A 58 -14.081 2.195 -1.184 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.716 2.213 0.675 1.00 0.00 C ATOM 0 H ILE A 58 -11.065 -0.266 -2.816 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.789 -0.042 -0.427 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.578 1.845 -2.722 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.669 1.956 -1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -11.653 3.404 -1.084 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -14.098 3.278 -1.310 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -14.883 1.749 -1.773 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -14.224 1.950 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -10.887 2.754 1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -12.659 2.631 1.027 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.659 1.161 0.953 1.00 0.00 H new ATOM 956 N ARG A 59 -13.497 -1.209 -3.387 1.00 0.00 N ATOM 957 CA ARG A 59 -14.375 -1.947 -4.272 1.00 0.00 C ATOM 958 C ARG A 59 -15.618 -1.140 -4.691 1.00 0.00 C ATOM 959 O ARG A 59 -16.693 -1.707 -4.890 1.00 0.00 O ATOM 960 CB ARG A 59 -14.705 -3.297 -3.602 1.00 0.00 C ATOM 961 CG ARG A 59 -14.557 -4.412 -4.634 1.00 0.00 C ATOM 962 CD ARG A 59 -13.090 -4.820 -4.830 1.00 0.00 C ATOM 963 NE ARG A 59 -12.921 -5.832 -5.882 1.00 0.00 N ATOM 964 CZ ARG A 59 -12.473 -5.627 -7.135 1.00 0.00 C ATOM 965 NH1 ARG A 59 -12.190 -4.398 -7.598 1.00 0.00 N ATOM 966 NH2 ARG A 59 -12.302 -6.682 -7.943 1.00 0.00 N ATOM 0 H ARG A 59 -12.541 -1.191 -3.742 1.00 0.00 H new ATOM 0 HA ARG A 59 -13.868 -2.141 -5.217 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -14.036 -3.473 -2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -15.720 -3.283 -3.206 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -15.136 -5.279 -4.317 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -14.973 -4.083 -5.586 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -12.502 -3.938 -5.082 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -12.696 -5.208 -3.891 1.00 0.00 H new ATOM 0 HE ARG A 59 -13.169 -6.791 -5.637 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -12.313 -3.585 -6.995 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -11.852 -4.278 -8.553 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -12.510 -7.622 -7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -11.963 -6.545 -8.895 1.00 0.00 H new ATOM 980 N LYS A 60 -15.457 0.184 -4.841 1.00 0.00 N ATOM 981 CA LYS A 60 -16.506 1.122 -5.223 1.00 0.00 C ATOM 982 C LYS A 60 -15.845 2.399 -5.760 1.00 0.00 C ATOM 983 O LYS A 60 -15.076 3.018 -4.990 1.00 0.00 O ATOM 984 CB LYS A 60 -17.403 1.399 -4.002 1.00 0.00 C ATOM 985 CG LYS A 60 -18.567 2.349 -4.315 1.00 0.00 C ATOM 986 CD LYS A 60 -19.407 2.583 -3.049 1.00 0.00 C ATOM 987 CE LYS A 60 -20.541 3.591 -3.276 1.00 0.00 C ATOM 988 NZ LYS A 60 -21.570 3.075 -4.196 1.00 0.00 N ATOM 989 OXT LYS A 60 -16.119 2.739 -6.932 1.00 0.00 O ATOM 0 H LYS A 60 -14.557 0.640 -4.692 1.00 0.00 H new ATOM 0 HA LYS A 60 -17.139 0.711 -6.009 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -17.802 0.455 -3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -16.797 1.827 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -18.183 3.299 -4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -19.191 1.927 -5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -19.829 1.635 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -18.760 2.942 -2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -21.002 3.838 -2.320 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -20.127 4.516 -3.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -22.324 3.783 -4.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -21.141 2.880 -5.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -21.973 2.198 -3.809 1.00 0.00 H new TER 1003 LYS A 60