USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 243 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 55 CYS SG : rot -61:sc= -10.5! USER MOD Set 1.2: A 70 CYS SG : rot -50:sc= -12.2! USER MOD Set 1.3: A 79 LYS NZ :NH3+ -163:sc= -0.0205 (180deg=-0.195) USER MOD Set 2.1: A 50 CYS SG : rot 27:sc= -8.46! USER MOD Set 2.2: A 61 CYS SG : rot 41:sc= -13.4! USER MOD Single : A 49 GLN : amide:sc= -5.73! C(o=-5.7!,f=-2.4!) USER MOD Single : A 53 HIS : no HD1:sc= -0.712 X(o=-0.71,f=-0.34) USER MOD Single : A 57 ASN : amide:sc= -10.2! C(o=-10!,f=-9.5!) USER MOD Single : A 58 GLN : amide:sc= -0.0445 X(o=-0.045,f=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.151 X(o=-0.15,f=-0.058) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 42:sc= 0.188 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 ASN : amide:sc= -2.53! K(o=-2.5!,f=-0.68) USER MOD Single : A 84 SER OG : rot -68:sc= 0.318 USER MOD Single : A 85 THR OG1 : rot 17:sc= -1.38! USER MOD ----------------------------------------------------------------- ATOM 55 N GLN A 49 -4.341 0.483 -10.715 1.00 0.00 N ATOM 56 CA GLN A 49 -4.286 -0.128 -9.378 1.00 0.00 C ATOM 57 C GLN A 49 -3.022 0.365 -8.632 1.00 0.00 C ATOM 58 O GLN A 49 -3.073 0.584 -7.421 1.00 0.00 O ATOM 59 CB GLN A 49 -4.195 -1.638 -9.488 1.00 0.00 C ATOM 60 CG GLN A 49 -4.999 -2.225 -10.667 1.00 0.00 C ATOM 61 CD GLN A 49 -4.340 -1.989 -11.971 1.00 0.00 C ATOM 62 OE1 GLN A 49 -4.933 -1.953 -13.034 1.00 0.00 O ATOM 63 NE2 GLN A 49 -3.043 -2.076 -11.902 1.00 0.00 N ATOM 0 HA GLN A 49 -5.191 0.154 -8.839 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.148 -1.923 -9.596 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.552 -2.083 -8.559 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.129 -3.297 -10.517 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.995 -1.782 -10.681 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.581 -2.104 -10.993 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.488 -2.116 -12.757 1.00 0.00 H new ATOM 72 N CYS A 50 -1.915 0.552 -9.363 1.00 0.00 N ATOM 73 CA CYS A 50 -0.732 1.004 -8.596 1.00 0.00 C ATOM 74 C CYS A 50 -0.403 2.467 -8.950 1.00 0.00 C ATOM 75 O CYS A 50 0.378 3.126 -8.246 1.00 0.00 O ATOM 76 CB CYS A 50 0.480 0.182 -8.978 1.00 0.00 C ATOM 77 SG CYS A 50 2.050 0.707 -8.234 1.00 0.00 S ATOM 0 H CYS A 50 -1.805 0.419 -10.368 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.960 0.897 -7.536 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.296 -0.856 -8.699 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.586 0.207 -10.063 1.00 0.00 H new ATOM 0 HG CYS A 50 1.816 1.311 -7.107 1.00 0.00 H new ATOM 82 N GLU A 51 -0.982 2.967 -10.026 1.00 0.00 N ATOM 83 CA GLU A 51 -0.627 4.358 -10.330 1.00 0.00 C ATOM 84 C GLU A 51 -1.362 5.294 -9.337 1.00 0.00 C ATOM 85 O GLU A 51 -2.515 5.007 -8.894 1.00 0.00 O ATOM 86 CB GLU A 51 -1.081 4.696 -11.733 1.00 0.00 C ATOM 87 CG GLU A 51 -0.418 5.961 -12.250 1.00 0.00 C ATOM 88 CD GLU A 51 -0.835 6.257 -13.719 1.00 0.00 C ATOM 89 OE1 GLU A 51 -0.315 5.552 -14.575 1.00 0.00 O ATOM 90 OE2 GLU A 51 -1.656 7.168 -13.863 1.00 0.00 O ATOM 0 H GLU A 51 -1.635 2.498 -10.653 1.00 0.00 H new ATOM 0 HA GLU A 51 0.452 4.486 -10.246 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.850 3.866 -12.400 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.164 4.822 -11.744 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.692 6.803 -11.615 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.665 5.857 -12.191 1.00 0.00 H new ATOM 97 N GLY A 52 -0.685 6.378 -8.964 1.00 0.00 N ATOM 98 CA GLY A 52 -1.441 7.312 -8.112 1.00 0.00 C ATOM 99 C GLY A 52 -1.309 6.924 -6.651 1.00 0.00 C ATOM 100 O GLY A 52 -2.257 6.990 -5.856 1.00 0.00 O ATOM 0 H GLY A 52 0.277 6.623 -9.200 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.073 8.327 -8.259 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.492 7.309 -8.402 1.00 0.00 H new ATOM 104 N HIS A 53 -0.073 6.592 -6.327 1.00 0.00 N ATOM 105 CA HIS A 53 0.200 6.301 -4.943 1.00 0.00 C ATOM 106 C HIS A 53 -1.110 6.189 -4.148 1.00 0.00 C ATOM 107 O HIS A 53 -1.529 7.153 -3.501 1.00 0.00 O ATOM 108 CB HIS A 53 1.030 7.446 -4.374 1.00 0.00 C ATOM 109 CG HIS A 53 1.816 8.153 -5.441 1.00 0.00 C ATOM 110 ND1 HIS A 53 1.260 9.162 -5.915 1.00 0.00 N ATOM 111 CD2 HIS A 53 2.749 7.548 -6.181 1.00 0.00 C ATOM 112 CE1 HIS A 53 1.830 9.308 -7.115 1.00 0.00 C ATOM 113 NE2 HIS A 53 2.741 8.291 -7.297 1.00 0.00 N ATOM 0 H HIS A 53 0.717 6.521 -6.969 1.00 0.00 H new ATOM 0 HA HIS A 53 0.735 5.354 -4.868 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.372 8.158 -3.876 1.00 0.00 H new ATOM 0 HB3 HIS A 53 1.712 7.059 -3.617 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.353 6.685 -5.942 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.612 10.093 -7.824 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.307 8.132 -8.130 1.00 0.00 H new ATOM 122 N PRO A 54 -1.623 4.964 -4.038 1.00 0.00 N ATOM 123 CA PRO A 54 -2.883 4.735 -3.332 1.00 0.00 C ATOM 124 C PRO A 54 -2.582 4.348 -1.891 1.00 0.00 C ATOM 125 O PRO A 54 -3.246 4.820 -0.942 1.00 0.00 O ATOM 126 CB PRO A 54 -3.525 3.574 -4.004 1.00 0.00 C ATOM 127 CG PRO A 54 -2.590 3.054 -5.108 1.00 0.00 C ATOM 128 CD PRO A 54 -1.353 3.954 -5.075 1.00 0.00 C ATOM 0 HA PRO A 54 -3.517 5.622 -3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.728 2.785 -3.280 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.484 3.869 -4.431 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.319 2.013 -4.931 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.077 3.096 -6.082 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.457 3.380 -4.839 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.184 4.423 -6.044 1.00 0.00 H new ATOM 136 N CYS A 55 -1.548 3.526 -1.729 1.00 0.00 N ATOM 137 CA CYS A 55 -1.221 3.252 -0.319 1.00 0.00 C ATOM 138 C CYS A 55 -0.530 4.470 0.298 1.00 0.00 C ATOM 139 O CYS A 55 0.202 5.229 -0.385 1.00 0.00 O ATOM 140 CB CYS A 55 -0.253 2.094 -0.212 1.00 0.00 C ATOM 141 SG CYS A 55 -0.833 0.506 -0.899 1.00 0.00 S ATOM 0 H CYS A 55 -0.979 3.082 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.152 3.020 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.672 2.371 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.009 1.945 0.840 1.00 0.00 H new ATOM 0 HG CYS A 55 -1.905 0.126 -0.269 1.00 0.00 H new ATOM 146 N LEU A 56 -0.759 4.601 1.613 1.00 0.00 N ATOM 147 CA LEU A 56 -0.256 5.839 2.240 1.00 0.00 C ATOM 148 C LEU A 56 1.174 5.636 2.710 1.00 0.00 C ATOM 149 O LEU A 56 1.687 4.502 2.700 1.00 0.00 O ATOM 150 CB LEU A 56 -1.096 6.109 3.506 1.00 0.00 C ATOM 151 CG LEU A 56 -2.383 6.808 3.225 1.00 0.00 C ATOM 152 CD1 LEU A 56 -3.296 6.659 4.459 1.00 0.00 C ATOM 153 CD2 LEU A 56 -2.150 8.305 2.891 1.00 0.00 C ATOM 0 H LEU A 56 -1.242 3.937 2.219 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.314 6.654 1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.306 5.162 4.002 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.509 6.709 4.201 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.858 6.358 2.353 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.244 7.164 4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.480 5.602 4.650 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.811 7.106 5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.107 8.786 2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.667 8.795 3.736 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.512 8.386 2.011 1.00 0.00 H new ATOM 165 N ASN A 57 1.696 6.714 3.323 1.00 0.00 N ATOM 166 CA ASN A 57 3.087 6.612 3.892 1.00 0.00 C ATOM 167 C ASN A 57 4.031 5.866 2.955 1.00 0.00 C ATOM 168 O ASN A 57 5.013 5.267 3.383 1.00 0.00 O ATOM 169 CB ASN A 57 3.086 5.920 5.235 1.00 0.00 C ATOM 170 CG ASN A 57 2.430 4.608 5.198 1.00 0.00 C ATOM 171 OD1 ASN A 57 3.056 3.592 4.890 1.00 0.00 O ATOM 172 ND2 ASN A 57 1.167 4.647 5.448 1.00 0.00 N ATOM 0 H ASN A 57 1.230 7.613 3.442 1.00 0.00 H new ATOM 0 HA ASN A 57 3.442 7.636 4.012 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.114 5.798 5.576 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.581 6.553 5.965 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.611 3.794 5.397 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.723 5.531 5.697 1.00 0.00 H new ATOM 179 N GLN A 58 3.858 6.136 1.656 1.00 0.00 N ATOM 180 CA GLN A 58 4.713 5.490 0.748 1.00 0.00 C ATOM 181 C GLN A 58 4.681 3.982 0.928 1.00 0.00 C ATOM 182 O GLN A 58 5.660 3.290 0.562 1.00 0.00 O ATOM 183 CB GLN A 58 6.186 6.011 0.896 1.00 0.00 C ATOM 184 CG GLN A 58 6.286 7.526 0.676 1.00 0.00 C ATOM 185 CD GLN A 58 7.762 7.937 0.679 1.00 0.00 C ATOM 186 OE1 GLN A 58 8.276 8.603 1.659 1.00 0.00 O ATOM 187 NE2 GLN A 58 8.485 7.425 -0.308 1.00 0.00 N ATOM 0 H GLN A 58 3.163 6.768 1.258 1.00 0.00 H new ATOM 0 HA GLN A 58 4.353 5.724 -0.254 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.560 5.764 1.890 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.826 5.498 0.178 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.821 7.800 -0.271 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.746 8.056 1.461 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.029 6.907 -1.059 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.497 7.549 -0.316 1.00 0.00 H new ATOM 196 N GLY A 59 3.594 3.515 1.421 1.00 0.00 N ATOM 197 CA GLY A 59 3.506 2.077 1.398 1.00 0.00 C ATOM 198 C GLY A 59 3.531 1.628 -0.043 1.00 0.00 C ATOM 199 O GLY A 59 3.364 2.410 -0.981 1.00 0.00 O ATOM 0 H GLY A 59 2.811 4.036 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.337 1.636 1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.589 1.744 1.884 1.00 0.00 H new ATOM 203 N HIS A 60 3.514 0.356 -0.167 1.00 0.00 N ATOM 204 CA HIS A 60 3.803 -0.160 -1.482 1.00 0.00 C ATOM 205 C HIS A 60 2.506 -0.672 -2.096 1.00 0.00 C ATOM 206 O HIS A 60 1.582 -1.043 -1.377 1.00 0.00 O ATOM 207 CB HIS A 60 4.737 -1.362 -1.365 1.00 0.00 C ATOM 208 CG HIS A 60 5.561 -1.551 -2.666 1.00 0.00 C ATOM 209 ND1 HIS A 60 5.979 -2.742 -2.806 1.00 0.00 N ATOM 210 CD2 HIS A 60 6.335 -0.591 -3.139 1.00 0.00 C ATOM 211 CE1 HIS A 60 7.156 -2.624 -3.431 1.00 0.00 C ATOM 212 NE2 HIS A 60 7.384 -1.285 -3.640 1.00 0.00 N ATOM 0 H HIS A 60 3.318 -0.326 0.565 1.00 0.00 H new ATOM 0 HA HIS A 60 4.256 0.628 -2.085 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.411 -1.223 -0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.155 -2.262 -1.164 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.172 0.477 -3.129 1.00 0.00 H new ATOM 0 HE1 HIS A 60 7.809 -3.435 -3.719 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.204 -0.883 -4.095 1.00 0.00 H new ATOM 221 N CYS A 61 2.463 -0.681 -3.441 1.00 0.00 N ATOM 222 CA CYS A 61 1.185 -1.189 -4.048 1.00 0.00 C ATOM 223 C CYS A 61 1.538 -2.179 -5.169 1.00 0.00 C ATOM 224 O CYS A 61 1.698 -1.807 -6.336 1.00 0.00 O ATOM 225 CB CYS A 61 0.356 -0.050 -4.646 1.00 0.00 C ATOM 226 SG CYS A 61 1.063 0.854 -6.035 1.00 0.00 S ATOM 0 H CYS A 61 3.199 -0.383 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 61 0.597 -1.668 -3.265 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.601 -0.463 -4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.145 0.666 -3.851 1.00 0.00 H new ATOM 0 HG CYS A 61 1.653 0.021 -6.840 1.00 0.00 H new ATOM 231 N LYS A 62 1.575 -3.471 -4.800 1.00 0.00 N ATOM 232 CA LYS A 62 1.837 -4.458 -5.888 1.00 0.00 C ATOM 233 C LYS A 62 0.573 -4.671 -6.720 1.00 0.00 C ATOM 234 O LYS A 62 -0.537 -4.796 -6.158 1.00 0.00 O ATOM 235 CB LYS A 62 2.203 -5.809 -5.273 1.00 0.00 C ATOM 236 CG LYS A 62 2.704 -6.782 -6.350 1.00 0.00 C ATOM 237 CD LYS A 62 3.107 -8.080 -5.674 1.00 0.00 C ATOM 238 CE LYS A 62 3.784 -9.004 -6.682 1.00 0.00 C ATOM 239 NZ LYS A 62 4.374 -10.172 -5.977 1.00 0.00 N ATOM 0 H LYS A 62 1.443 -3.842 -3.859 1.00 0.00 H new ATOM 0 HA LYS A 62 2.646 -4.075 -6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.974 -5.671 -4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.333 -6.232 -4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.923 -6.965 -7.088 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.552 -6.353 -6.883 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.784 -7.873 -4.845 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.228 -8.569 -5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.059 -9.343 -7.423 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.561 -8.462 -7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.834 -10.798 -6.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.078 -9.841 -5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.623 -10.694 -5.482 1.00 0.00 H new ATOM 253 N ASP A 63 0.767 -4.930 -8.006 1.00 0.00 N ATOM 254 CA ASP A 63 -0.453 -5.022 -8.847 1.00 0.00 C ATOM 255 C ASP A 63 -0.883 -6.477 -8.985 1.00 0.00 C ATOM 256 O ASP A 63 -0.049 -7.407 -8.877 1.00 0.00 O ATOM 257 CB ASP A 63 -0.074 -4.478 -10.275 1.00 0.00 C ATOM 258 CG ASP A 63 -1.217 -4.752 -11.271 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.334 -4.400 -10.927 1.00 0.00 O ATOM 260 OD2 ASP A 63 -0.889 -5.179 -12.358 1.00 0.00 O ATOM 0 H ASP A 63 1.663 -5.071 -8.472 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.266 -4.451 -8.398 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.124 -3.407 -10.223 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.842 -4.955 -10.622 1.00 0.00 H new ATOM 264 N GLY A 64 -2.155 -6.660 -9.314 1.00 0.00 N ATOM 265 CA GLY A 64 -2.580 -8.053 -9.407 1.00 0.00 C ATOM 266 C GLY A 64 -4.010 -8.108 -9.897 1.00 0.00 C ATOM 267 O GLY A 64 -4.312 -7.932 -11.087 1.00 0.00 O ATOM 0 H GLY A 64 -2.853 -5.941 -9.505 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.929 -8.599 -10.089 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.498 -8.536 -8.433 1.00 0.00 H new ATOM 271 N ILE A 65 -4.919 -8.314 -8.904 1.00 0.00 N ATOM 272 CA ILE A 65 -6.317 -8.217 -9.301 1.00 0.00 C ATOM 273 C ILE A 65 -6.589 -6.771 -9.792 1.00 0.00 C ATOM 274 O ILE A 65 -5.752 -5.893 -9.633 1.00 0.00 O ATOM 275 CB ILE A 65 -7.218 -8.535 -8.050 1.00 0.00 C ATOM 276 CG1 ILE A 65 -6.830 -9.911 -7.482 1.00 0.00 C ATOM 277 CG2 ILE A 65 -8.699 -8.561 -8.508 1.00 0.00 C ATOM 278 CD1 ILE A 65 -7.494 -10.093 -6.096 1.00 0.00 C ATOM 0 H ILE A 65 -4.724 -8.526 -7.926 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.543 -8.923 -10.100 1.00 0.00 H new ATOM 0 HB ILE A 65 -7.078 -7.777 -7.279 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -7.152 -10.702 -8.160 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -5.746 -9.989 -7.393 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -9.340 -8.780 -7.654 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.968 -7.590 -8.924 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -8.831 -9.331 -9.268 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -7.223 -11.067 -5.688 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -7.150 -9.308 -5.422 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -8.577 -10.032 -6.201 1.00 0.00 H new ATOM 290 N GLY A 66 -7.757 -6.559 -10.378 1.00 0.00 N ATOM 291 CA GLY A 66 -8.002 -5.153 -10.764 1.00 0.00 C ATOM 292 C GLY A 66 -7.816 -4.229 -9.559 1.00 0.00 C ATOM 293 O GLY A 66 -7.761 -3.003 -9.663 1.00 0.00 O ATOM 0 H GLY A 66 -8.484 -7.244 -10.585 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -7.317 -4.864 -11.561 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.013 -5.048 -11.158 1.00 0.00 H new ATOM 297 N ASP A 67 -7.886 -4.879 -8.381 1.00 0.00 N ATOM 298 CA ASP A 67 -7.500 -4.149 -7.183 1.00 0.00 C ATOM 299 C ASP A 67 -6.089 -4.610 -6.806 1.00 0.00 C ATOM 300 O ASP A 67 -5.776 -5.804 -6.851 1.00 0.00 O ATOM 301 CB ASP A 67 -8.463 -4.534 -6.001 1.00 0.00 C ATOM 302 CG ASP A 67 -8.356 -3.500 -4.867 1.00 0.00 C ATOM 303 OD1 ASP A 67 -7.326 -3.535 -4.207 1.00 0.00 O ATOM 304 OD2 ASP A 67 -9.193 -2.627 -4.886 1.00 0.00 O ATOM 0 H ASP A 67 -8.187 -5.844 -8.245 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.545 -3.075 -7.362 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -9.490 -4.584 -6.361 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -8.209 -5.525 -5.624 1.00 0.00 H new ATOM 309 N TYR A 68 -5.292 -3.659 -6.401 1.00 0.00 N ATOM 310 CA TYR A 68 -3.888 -4.040 -6.102 1.00 0.00 C ATOM 311 C TYR A 68 -3.858 -4.580 -4.669 1.00 0.00 C ATOM 312 O TYR A 68 -4.880 -5.027 -4.135 1.00 0.00 O ATOM 313 CB TYR A 68 -3.005 -2.779 -6.184 1.00 0.00 C ATOM 314 CG TYR A 68 -3.593 -1.690 -5.288 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.699 -0.965 -5.711 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.209 -1.566 -3.949 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.464 -0.212 -4.807 1.00 0.00 C ATOM 318 CE2 TYR A 68 -3.960 -0.809 -3.033 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.085 -0.117 -3.455 1.00 0.00 C ATOM 320 OH TYR A 68 -5.961 0.453 -2.527 1.00 0.00 O ATOM 0 H TYR A 68 -5.538 -2.678 -6.269 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.523 -4.787 -6.807 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.987 -3.013 -5.871 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.949 -2.427 -7.214 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.976 -0.981 -6.755 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.313 -2.064 -3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.351 0.299 -5.152 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.660 -0.766 -1.997 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.549 0.442 -1.638 1.00 0.00 H new ATOM 330 N THR A 69 -2.672 -4.621 -4.111 1.00 0.00 N ATOM 331 CA THR A 69 -2.634 -4.998 -2.688 1.00 0.00 C ATOM 332 C THR A 69 -1.594 -4.155 -1.995 1.00 0.00 C ATOM 333 O THR A 69 -0.547 -3.905 -2.556 1.00 0.00 O ATOM 334 CB THR A 69 -2.193 -6.475 -2.542 1.00 0.00 C ATOM 335 OG1 THR A 69 -1.105 -6.592 -3.478 1.00 0.00 O ATOM 336 CG2 THR A 69 -3.364 -7.394 -2.905 1.00 0.00 C ATOM 0 H THR A 69 -1.779 -4.419 -4.560 1.00 0.00 H new ATOM 0 HA THR A 69 -3.625 -4.853 -2.257 1.00 0.00 H new ATOM 0 HB THR A 69 -1.891 -6.756 -1.533 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.537 -5.796 -3.420 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.055 -8.434 -2.803 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.202 -7.197 -2.237 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.669 -7.206 -3.934 1.00 0.00 H new ATOM 344 N CYS A 70 -1.901 -3.765 -0.787 1.00 0.00 N ATOM 345 CA CYS A 70 -0.961 -2.808 -0.150 1.00 0.00 C ATOM 346 C CYS A 70 0.049 -3.555 0.713 1.00 0.00 C ATOM 347 O CYS A 70 -0.325 -4.192 1.698 1.00 0.00 O ATOM 348 CB CYS A 70 -1.701 -1.862 0.788 1.00 0.00 C ATOM 349 SG CYS A 70 -2.789 -0.636 0.024 1.00 0.00 S ATOM 0 H CYS A 70 -2.715 -4.049 -0.241 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.473 -2.258 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.297 -2.463 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.961 -1.332 1.388 1.00 0.00 H new ATOM 0 HG CYS A 70 -2.143 -0.007 -0.913 1.00 0.00 H new ATOM 354 N THR A 71 1.334 -3.499 0.308 1.00 0.00 N ATOM 355 CA THR A 71 2.302 -4.091 1.214 1.00 0.00 C ATOM 356 C THR A 71 2.933 -2.970 2.035 1.00 0.00 C ATOM 357 O THR A 71 3.533 -2.050 1.468 1.00 0.00 O ATOM 358 CB THR A 71 3.421 -4.757 0.357 1.00 0.00 C ATOM 359 OG1 THR A 71 2.714 -5.781 -0.357 1.00 0.00 O ATOM 360 CG2 THR A 71 4.493 -5.342 1.292 1.00 0.00 C ATOM 0 H THR A 71 1.690 -3.090 -0.556 1.00 0.00 H new ATOM 0 HA THR A 71 1.826 -4.824 1.865 1.00 0.00 H new ATOM 0 HB THR A 71 3.944 -4.077 -0.316 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.338 -6.266 -0.936 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.278 -5.809 0.698 1.00 0.00 H new ATOM 0 HG22 THR A 71 4.922 -4.544 1.898 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.039 -6.088 1.944 1.00 0.00 H new ATOM 368 N CYS A 72 2.792 -3.032 3.336 1.00 0.00 N ATOM 369 CA CYS A 72 3.403 -1.931 4.072 1.00 0.00 C ATOM 370 C CYS A 72 4.810 -2.340 4.506 1.00 0.00 C ATOM 371 O CYS A 72 5.058 -3.520 4.800 1.00 0.00 O ATOM 372 CB CYS A 72 2.605 -1.667 5.316 1.00 0.00 C ATOM 373 SG CYS A 72 0.816 -1.411 5.103 1.00 0.00 S ATOM 0 H CYS A 72 2.311 -3.753 3.875 1.00 0.00 H new ATOM 0 HA CYS A 72 3.434 -1.046 3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.750 -2.506 5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.019 -0.785 5.804 1.00 0.00 H new ATOM 378 N ALA A 73 5.732 -1.348 4.559 1.00 0.00 N ATOM 379 CA ALA A 73 7.030 -1.762 5.040 1.00 0.00 C ATOM 380 C ALA A 73 6.970 -1.923 6.545 1.00 0.00 C ATOM 381 O ALA A 73 6.009 -1.504 7.193 1.00 0.00 O ATOM 382 CB ALA A 73 8.064 -0.654 4.803 1.00 0.00 C ATOM 0 H ALA A 73 5.609 -0.368 4.302 1.00 0.00 H new ATOM 0 HA ALA A 73 7.299 -2.683 4.523 1.00 0.00 H new ATOM 0 HB1 ALA A 73 9.037 -0.980 5.170 1.00 0.00 H new ATOM 0 HB2 ALA A 73 8.131 -0.441 3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.759 0.248 5.334 1.00 0.00 H new ATOM 388 N GLU A 74 7.996 -2.587 7.104 1.00 0.00 N ATOM 389 CA GLU A 74 7.988 -2.666 8.573 1.00 0.00 C ATOM 390 C GLU A 74 7.904 -1.267 9.123 1.00 0.00 C ATOM 391 O GLU A 74 8.614 -0.366 8.649 1.00 0.00 O ATOM 392 CB GLU A 74 9.270 -3.307 9.113 1.00 0.00 C ATOM 393 CG GLU A 74 9.147 -3.612 10.626 1.00 0.00 C ATOM 394 CD GLU A 74 8.181 -4.788 10.878 1.00 0.00 C ATOM 395 OE1 GLU A 74 8.668 -5.921 10.734 1.00 0.00 O ATOM 396 OE2 GLU A 74 7.034 -4.501 11.184 1.00 0.00 O ATOM 0 H GLU A 74 8.772 -3.037 6.618 1.00 0.00 H new ATOM 0 HA GLU A 74 7.137 -3.276 8.876 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.476 -4.229 8.569 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.114 -2.639 8.941 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.130 -3.851 11.033 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.791 -2.726 11.151 1.00 0.00 H new ATOM 403 N GLY A 75 7.017 -1.084 10.129 1.00 0.00 N ATOM 404 CA GLY A 75 6.845 0.323 10.549 1.00 0.00 C ATOM 405 C GLY A 75 5.623 0.913 9.937 1.00 0.00 C ATOM 406 O GLY A 75 5.132 1.970 10.346 1.00 0.00 O ATOM 0 H GLY A 75 6.470 -1.795 10.614 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.775 0.377 11.635 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.720 0.904 10.257 1.00 0.00 H new ATOM 410 N PHE A 76 5.138 0.212 9.004 1.00 0.00 N ATOM 411 CA PHE A 76 3.807 0.608 8.600 1.00 0.00 C ATOM 412 C PHE A 76 2.877 -0.611 8.642 1.00 0.00 C ATOM 413 O PHE A 76 3.267 -1.740 8.353 1.00 0.00 O ATOM 414 CB PHE A 76 3.827 1.185 7.188 1.00 0.00 C ATOM 415 CG PHE A 76 4.737 2.409 7.128 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.320 3.627 7.666 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.112 2.290 6.782 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.205 4.733 7.711 1.00 0.00 C ATOM 419 CE2 PHE A 76 6.948 3.392 6.783 1.00 0.00 C ATOM 420 CZ PHE A 76 6.486 4.607 7.228 1.00 0.00 C ATOM 0 H PHE A 76 5.571 -0.576 8.522 1.00 0.00 H new ATOM 0 HA PHE A 76 3.444 1.373 9.286 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.176 0.429 6.484 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.816 1.460 6.886 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.316 3.728 8.051 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.510 1.322 6.514 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.873 5.674 8.124 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.965 3.297 6.433 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.134 5.470 7.198 1.00 0.00 H new ATOM 430 N GLU A 77 1.637 -0.345 8.948 1.00 0.00 N ATOM 431 CA GLU A 77 0.753 -1.496 8.934 1.00 0.00 C ATOM 432 C GLU A 77 -0.691 -1.068 8.612 1.00 0.00 C ATOM 433 O GLU A 77 -1.021 0.099 8.743 1.00 0.00 O ATOM 434 CB GLU A 77 0.727 -2.187 10.303 1.00 0.00 C ATOM 435 CG GLU A 77 1.803 -1.659 11.286 1.00 0.00 C ATOM 436 CD GLU A 77 1.568 -2.198 12.686 1.00 0.00 C ATOM 437 OE1 GLU A 77 0.803 -1.559 13.406 1.00 0.00 O ATOM 438 OE2 GLU A 77 2.219 -3.223 12.992 1.00 0.00 O ATOM 0 H GLU A 77 1.235 0.561 9.189 1.00 0.00 H new ATOM 0 HA GLU A 77 1.132 -2.177 8.173 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.258 -2.053 10.750 1.00 0.00 H new ATOM 0 HB3 GLU A 77 0.870 -3.258 10.162 1.00 0.00 H new ATOM 0 HG2 GLU A 77 2.794 -1.954 10.940 1.00 0.00 H new ATOM 0 HG3 GLU A 77 1.782 -0.569 11.303 1.00 0.00 H new ATOM 445 N GLY A 78 -1.539 -2.033 8.386 1.00 0.00 N ATOM 446 CA GLY A 78 -2.860 -1.561 8.089 1.00 0.00 C ATOM 447 C GLY A 78 -3.213 -1.788 6.629 1.00 0.00 C ATOM 448 O GLY A 78 -2.455 -2.373 5.853 1.00 0.00 O ATOM 0 H GLY A 78 -1.372 -3.039 8.397 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -3.583 -2.074 8.724 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.929 -0.498 8.321 1.00 0.00 H new ATOM 452 N LYS A 79 -4.382 -1.287 6.295 1.00 0.00 N ATOM 453 CA LYS A 79 -4.703 -1.426 4.855 1.00 0.00 C ATOM 454 C LYS A 79 -3.895 -0.451 4.072 1.00 0.00 C ATOM 455 O LYS A 79 -3.057 -0.852 3.244 1.00 0.00 O ATOM 456 CB LYS A 79 -6.189 -1.108 4.639 1.00 0.00 C ATOM 457 CG LYS A 79 -6.759 -1.705 3.350 1.00 0.00 C ATOM 458 CD LYS A 79 -6.462 -0.845 2.139 1.00 0.00 C ATOM 459 CE LYS A 79 -6.953 -1.603 0.892 1.00 0.00 C ATOM 460 NZ LYS A 79 -5.994 -2.698 0.553 1.00 0.00 N ATOM 0 H LYS A 79 -5.065 -0.830 6.899 1.00 0.00 H new ATOM 0 HA LYS A 79 -4.481 -2.443 4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -6.760 -1.484 5.488 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.322 -0.026 4.619 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -6.342 -2.700 3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -7.838 -1.824 3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -6.964 0.119 2.223 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -5.393 -0.643 2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -7.944 -2.019 1.075 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -7.046 -0.916 0.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -6.160 -3.014 -0.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -5.019 -2.346 0.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -6.135 -3.497 1.204 1.00 0.00 H new ATOM 474 N ASN A 80 -4.088 0.773 4.327 1.00 0.00 N ATOM 475 CA ASN A 80 -3.190 1.714 3.594 1.00 0.00 C ATOM 476 C ASN A 80 -1.752 1.745 4.215 1.00 0.00 C ATOM 477 O ASN A 80 -0.909 2.580 3.800 1.00 0.00 O ATOM 478 CB ASN A 80 -3.715 3.090 3.776 1.00 0.00 C ATOM 479 CG ASN A 80 -4.852 3.329 2.876 1.00 0.00 C ATOM 480 OD1 ASN A 80 -5.347 2.481 2.116 1.00 0.00 O ATOM 481 ND2 ASN A 80 -5.088 4.592 2.745 1.00 0.00 N ATOM 0 H ASN A 80 -4.776 1.174 4.965 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.152 1.388 2.555 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -4.026 3.233 4.811 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.927 3.816 3.577 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -5.699 4.922 1.998 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -4.663 5.260 3.389 1.00 0.00 H new ATOM 488 N CYS A 81 -1.593 1.027 5.339 1.00 0.00 N ATOM 489 CA CYS A 81 -0.347 1.223 6.065 1.00 0.00 C ATOM 490 C CYS A 81 -0.505 2.470 6.929 1.00 0.00 C ATOM 491 O CYS A 81 0.476 3.040 7.377 1.00 0.00 O ATOM 492 CB CYS A 81 0.835 1.449 5.100 1.00 0.00 C ATOM 493 SG CYS A 81 0.961 0.388 3.652 1.00 0.00 S ATOM 0 H CYS A 81 -2.256 0.360 5.734 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.140 0.335 6.662 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.790 2.482 4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.757 1.344 5.672 1.00 0.00 H new ATOM 498 N GLU A 82 -1.759 2.848 7.113 1.00 0.00 N ATOM 499 CA GLU A 82 -1.959 4.097 7.861 1.00 0.00 C ATOM 500 C GLU A 82 -1.223 4.101 9.210 1.00 0.00 C ATOM 501 O GLU A 82 -0.968 5.148 9.770 1.00 0.00 O ATOM 502 CB GLU A 82 -3.467 4.205 8.166 1.00 0.00 C ATOM 503 CG GLU A 82 -3.922 3.116 9.156 1.00 0.00 C ATOM 504 CD GLU A 82 -5.480 3.097 9.183 1.00 0.00 C ATOM 505 OE1 GLU A 82 -6.027 2.536 8.231 1.00 0.00 O ATOM 506 OE2 GLU A 82 -6.013 3.712 10.102 1.00 0.00 O ATOM 0 H GLU A 82 -2.596 2.363 6.790 1.00 0.00 H new ATOM 0 HA GLU A 82 -1.574 4.921 7.260 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.686 5.189 8.580 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -4.034 4.116 7.239 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.536 2.143 8.853 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.528 3.320 10.152 1.00 0.00 H new ATOM 513 N PHE A 83 -0.919 2.960 9.732 1.00 0.00 N ATOM 514 CA PHE A 83 -0.137 3.037 10.954 1.00 0.00 C ATOM 515 C PHE A 83 1.316 3.299 10.612 1.00 0.00 C ATOM 516 O PHE A 83 1.819 2.887 9.566 1.00 0.00 O ATOM 517 CB PHE A 83 -0.165 1.695 11.696 1.00 0.00 C ATOM 518 CG PHE A 83 -1.494 1.400 12.209 1.00 0.00 C ATOM 519 CD1 PHE A 83 -2.032 2.150 13.274 1.00 0.00 C ATOM 520 CD2 PHE A 83 -2.283 0.398 11.632 1.00 0.00 C ATOM 521 CE1 PHE A 83 -3.362 1.992 13.674 1.00 0.00 C ATOM 522 CE2 PHE A 83 -3.615 0.213 12.005 1.00 0.00 C ATOM 523 CZ PHE A 83 -4.167 1.019 13.038 1.00 0.00 C ATOM 0 H PHE A 83 -1.165 2.033 9.384 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.560 3.832 11.568 1.00 0.00 H new ATOM 0 HB2 PHE A 83 0.152 0.899 11.023 1.00 0.00 H new ATOM 0 HB3 PHE A 83 0.548 1.718 12.520 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -1.404 2.861 13.791 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -1.851 -0.247 10.881 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -3.771 2.607 14.462 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -4.220 -0.535 11.514 1.00 0.00 H new ATOM 0 HZ PHE A 83 -5.197 0.889 13.336 1.00 0.00 H new ATOM 533 N SER A 84 1.984 3.915 11.550 1.00 0.00 N ATOM 534 CA SER A 84 3.426 3.868 11.395 1.00 0.00 C ATOM 535 C SER A 84 3.986 3.167 12.674 1.00 0.00 C ATOM 536 O SER A 84 4.981 3.584 13.239 1.00 0.00 O ATOM 537 CB SER A 84 3.996 5.245 11.287 1.00 0.00 C ATOM 538 OG SER A 84 3.364 5.923 10.184 1.00 0.00 O ATOM 0 H SER A 84 1.608 4.412 12.358 1.00 0.00 H new ATOM 0 HA SER A 84 3.696 3.330 10.486 1.00 0.00 H new ATOM 0 HB2 SER A 84 3.831 5.796 12.213 1.00 0.00 H new ATOM 0 HB3 SER A 84 5.074 5.196 11.133 1.00 0.00 H new ATOM 0 HG SER A 84 3.640 5.505 9.342 1.00 0.00 H new ATOM 544 N THR A 85 3.271 2.063 13.081 1.00 0.00 N ATOM 545 CA THR A 85 3.713 1.339 14.333 1.00 0.00 C ATOM 546 C THR A 85 4.096 2.290 15.376 1.00 0.00 C ATOM 547 O THR A 85 5.079 2.089 16.085 1.00 0.00 O ATOM 548 CB THR A 85 4.868 0.469 14.010 1.00 0.00 C ATOM 549 OG1 THR A 85 5.876 1.382 13.626 1.00 0.00 O ATOM 550 CG2 THR A 85 4.390 -0.417 12.905 1.00 0.00 C ATOM 0 H THR A 85 2.453 1.678 12.608 1.00 0.00 H new ATOM 0 HA THR A 85 2.882 0.738 14.702 1.00 0.00 H new ATOM 0 HB THR A 85 5.254 -0.172 14.803 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.634 2.282 13.928 1.00 0.00 H new ATOM 0 HG21 THR A 85 5.192 -1.094 12.608 1.00 0.00 H new ATOM 0 HG22 THR A 85 3.534 -0.997 13.249 1.00 0.00 H new ATOM 0 HG23 THR A 85 4.096 0.193 12.051 1.00 0.00 H new ATOM 558 N ARG A 86 3.241 3.225 15.533 1.00 0.00 N ATOM 559 CA ARG A 86 3.628 4.276 16.487 1.00 0.00 C ATOM 560 C ARG A 86 5.024 4.747 16.163 1.00 0.00 C ATOM 561 O ARG A 86 5.122 5.501 15.213 1.00 0.00 O ATOM 562 CB ARG A 86 3.632 3.725 17.906 1.00 0.00 C ATOM 563 CG ARG A 86 2.209 3.545 18.429 1.00 0.00 C ATOM 564 CD ARG A 86 2.226 3.458 19.919 1.00 0.00 C ATOM 565 NE ARG A 86 2.969 2.292 20.315 1.00 0.00 N ATOM 566 CZ ARG A 86 2.419 1.290 21.024 1.00 0.00 C ATOM 567 NH1 ARG A 86 1.158 1.226 21.198 1.00 0.00 N ATOM 568 NH2 ARG A 86 3.268 0.387 21.546 1.00 0.00 N ATOM 569 OXT ARG A 86 5.927 4.316 16.886 1.00 0.00 O ATOM 0 H ARG A 86 2.335 3.317 15.074 1.00 0.00 H new ATOM 0 HA ARG A 86 2.914 5.096 16.413 1.00 0.00 H new ATOM 0 HB2 ARG A 86 4.154 2.768 17.927 1.00 0.00 H new ATOM 0 HB3 ARG A 86 4.181 4.402 18.561 1.00 0.00 H new ATOM 0 HG2 ARG A 86 1.586 4.381 18.111 1.00 0.00 H new ATOM 0 HG3 ARG A 86 1.768 2.641 18.008 1.00 0.00 H new ATOM 0 HD2 ARG A 86 2.679 4.354 20.343 1.00 0.00 H new ATOM 0 HD3 ARG A 86 1.208 3.403 20.304 1.00 0.00 H new ATOM 0 HE ARG A 86 3.951 2.222 20.048 1.00 0.00 H new ATOM 0 HH11 ARG A 86 0.551 1.941 20.797 1.00 0.00 H new ATOM 0 HH12 ARG A 86 0.756 0.460 21.738 1.00 0.00 H new ATOM 0 HH21 ARG A 86 4.272 0.484 21.395 1.00 0.00 H new ATOM 0 HH22 ARG A 86 2.908 -0.395 22.093 1.00 0.00 H new