USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=11 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 72 CYS SG : rot -37:sc= -13.7! USER MOD Set 1.2: A 81 CYS SG : rot -61:sc= -11.3! USER MOD Set 2.1: A 55 CYS SG : rot -60:sc= -9.97! USER MOD Set 2.2: A 70 CYS SG : rot -46:sc= -9.53! USER MOD Set 3.1: A 50 CYS SG : rot -38:sc= -11.6! USER MOD Set 3.2: A 61 CYS SG : rot 60:sc= -13.9! USER MOD Single : A 49 GLN : amide:sc= -1.45 K(o=-1.5,f=-3.5) USER MOD Single : A 53 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.15) USER MOD Single : A 57 ASN : amide:sc= -0.284 X(o=-0.28,f=-0.0013) USER MOD Single : A 58 GLN : amide:sc= -0.243 X(o=-0.24,f=-0.18) USER MOD Single : A 60 HIS : no HD1:sc= -0.0931 X(o=-0.093,f=-0.44) 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 180:sc= -0.0585 USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.0776 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -3.9! C(o=-3.9!,f=-2!) USER MOD Single : A 84 SER OG : rot 180:sc= 0.104 USER MOD Single : A 85 THR OG1 : rot 160:sc= -0.652 USER MOD ----------------------------------------------------------------- ATOM 55 N GLN A 49 -3.572 1.205 -10.658 1.00 0.00 N ATOM 56 CA GLN A 49 -3.692 0.455 -9.409 1.00 0.00 C ATOM 57 C GLN A 49 -2.452 0.696 -8.563 1.00 0.00 C ATOM 58 O GLN A 49 -2.413 0.330 -7.395 1.00 0.00 O ATOM 59 CB GLN A 49 -3.833 -1.051 -9.651 1.00 0.00 C ATOM 60 CG GLN A 49 -4.768 -1.291 -10.841 1.00 0.00 C ATOM 61 CD GLN A 49 -4.046 -1.189 -12.169 1.00 0.00 C ATOM 62 OE1 GLN A 49 -2.830 -0.923 -12.229 1.00 0.00 O ATOM 63 NE2 GLN A 49 -4.857 -1.398 -13.238 1.00 0.00 N ATOM 0 HA GLN A 49 -4.591 0.803 -8.900 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.856 -1.492 -9.848 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.229 -1.538 -8.760 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.221 -2.278 -10.751 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.580 -0.564 -10.815 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.844 -1.611 -13.095 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.479 -1.342 -14.184 1.00 0.00 H new ATOM 72 N CYS A 50 -1.505 1.366 -9.129 1.00 0.00 N ATOM 73 CA CYS A 50 -0.324 1.664 -8.263 1.00 0.00 C ATOM 74 C CYS A 50 0.248 3.045 -8.629 1.00 0.00 C ATOM 75 O CYS A 50 0.989 3.634 -7.864 1.00 0.00 O ATOM 76 CB CYS A 50 0.776 0.662 -8.538 1.00 0.00 C ATOM 77 SG CYS A 50 0.564 -0.970 -7.774 1.00 0.00 S ATOM 0 H CYS A 50 -1.480 1.707 -10.090 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.645 1.627 -7.222 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.860 0.530 -9.617 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.720 1.084 -8.194 1.00 0.00 H new ATOM 0 HG CYS A 50 0.051 -0.830 -6.588 1.00 0.00 H new ATOM 82 N GLU A 51 -0.025 3.522 -9.866 1.00 0.00 N ATOM 83 CA GLU A 51 0.594 4.785 -10.220 1.00 0.00 C ATOM 84 C GLU A 51 -0.188 5.909 -9.572 1.00 0.00 C ATOM 85 O GLU A 51 0.354 7.012 -9.421 1.00 0.00 O ATOM 86 CB GLU A 51 0.490 4.963 -11.729 1.00 0.00 C ATOM 87 CG GLU A 51 1.066 6.266 -12.229 1.00 0.00 C ATOM 88 CD GLU A 51 2.556 6.359 -12.003 1.00 0.00 C ATOM 89 OE1 GLU A 51 3.246 5.678 -12.735 1.00 0.00 O ATOM 90 OE2 GLU A 51 2.909 7.021 -11.036 1.00 0.00 O ATOM 0 H GLU A 51 -0.619 3.085 -10.570 1.00 0.00 H new ATOM 0 HA GLU A 51 1.633 4.797 -9.892 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.005 4.137 -12.219 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.558 4.904 -12.021 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.855 6.369 -13.293 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.572 7.096 -11.724 1.00 0.00 H new ATOM 97 N GLY A 52 -1.399 5.595 -9.119 1.00 0.00 N ATOM 98 CA GLY A 52 -2.141 6.710 -8.522 1.00 0.00 C ATOM 99 C GLY A 52 -1.813 6.842 -7.034 1.00 0.00 C ATOM 100 O GLY A 52 -2.473 7.539 -6.289 1.00 0.00 O ATOM 0 H GLY A 52 -1.854 4.682 -9.143 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.892 7.637 -9.038 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.212 6.551 -8.651 1.00 0.00 H new ATOM 104 N HIS A 53 -0.744 6.138 -6.641 1.00 0.00 N ATOM 105 CA HIS A 53 -0.384 6.232 -5.220 1.00 0.00 C ATOM 106 C HIS A 53 -1.661 6.115 -4.338 1.00 0.00 C ATOM 107 O HIS A 53 -2.136 7.117 -3.792 1.00 0.00 O ATOM 108 CB HIS A 53 0.288 7.589 -4.954 1.00 0.00 C ATOM 109 CG HIS A 53 0.703 7.731 -3.456 1.00 0.00 C ATOM 110 ND1 HIS A 53 0.464 8.879 -2.967 1.00 0.00 N ATOM 111 CD2 HIS A 53 1.708 7.026 -2.912 1.00 0.00 C ATOM 112 CE1 HIS A 53 1.438 9.033 -2.033 1.00 0.00 C ATOM 113 NE2 HIS A 53 2.234 7.904 -2.026 1.00 0.00 N ATOM 0 H HIS A 53 -0.157 5.545 -7.227 1.00 0.00 H new ATOM 0 HA HIS A 53 0.301 5.421 -4.972 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.168 7.692 -5.589 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.395 8.395 -5.222 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.018 6.014 -3.127 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.569 9.897 -1.399 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.067 7.758 -1.456 1.00 0.00 H new ATOM 122 N PRO A 54 -2.118 4.865 -4.082 1.00 0.00 N ATOM 123 CA PRO A 54 -3.341 4.650 -3.278 1.00 0.00 C ATOM 124 C PRO A 54 -2.983 4.386 -1.812 1.00 0.00 C ATOM 125 O PRO A 54 -3.658 4.868 -0.916 1.00 0.00 O ATOM 126 CB PRO A 54 -3.984 3.389 -3.867 1.00 0.00 C ATOM 127 CG PRO A 54 -2.988 2.776 -4.891 1.00 0.00 C ATOM 128 CD PRO A 54 -1.835 3.768 -5.018 1.00 0.00 C ATOM 0 HA PRO A 54 -3.997 5.520 -3.308 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.209 2.672 -3.078 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.928 3.634 -4.353 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.629 1.805 -4.550 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.471 2.617 -5.855 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.885 3.290 -4.779 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.756 4.141 -6.039 1.00 0.00 H new ATOM 136 N CYS A 55 -1.935 3.571 -1.596 1.00 0.00 N ATOM 137 CA CYS A 55 -1.635 3.264 -0.177 1.00 0.00 C ATOM 138 C CYS A 55 -0.909 4.450 0.466 1.00 0.00 C ATOM 139 O CYS A 55 -0.329 5.313 -0.233 1.00 0.00 O ATOM 140 CB CYS A 55 -0.710 2.060 -0.089 1.00 0.00 C ATOM 141 SG CYS A 55 -1.392 0.495 -0.768 1.00 0.00 S ATOM 0 H CYS A 55 -1.332 3.147 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.575 3.061 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.215 2.293 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.448 1.899 0.957 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.479 0.181 -0.127 1.00 0.00 H new ATOM 146 N LEU A 56 -0.935 4.497 1.800 1.00 0.00 N ATOM 147 CA LEU A 56 -0.302 5.680 2.420 1.00 0.00 C ATOM 148 C LEU A 56 1.093 5.334 2.970 1.00 0.00 C ATOM 149 O LEU A 56 1.509 4.183 2.968 1.00 0.00 O ATOM 150 CB LEU A 56 -1.167 6.108 3.623 1.00 0.00 C ATOM 151 CG LEU A 56 -2.504 6.732 3.233 1.00 0.00 C ATOM 152 CD1 LEU A 56 -3.314 6.894 4.493 1.00 0.00 C ATOM 153 CD2 LEU A 56 -2.268 8.082 2.603 1.00 0.00 C ATOM 0 H LEU A 56 -1.344 3.806 2.429 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.215 6.464 1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.353 5.237 4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.606 6.822 4.226 1.00 0.00 H new ATOM 0 HG LEU A 56 -3.030 6.101 2.517 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.279 7.339 4.250 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.470 5.918 4.953 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.780 7.542 5.188 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.224 8.526 2.325 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.759 8.732 3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.650 7.965 1.713 1.00 0.00 H new ATOM 165 N ASN A 57 1.755 6.377 3.465 1.00 0.00 N ATOM 166 CA ASN A 57 3.097 6.110 4.106 1.00 0.00 C ATOM 167 C ASN A 57 4.021 5.379 3.123 1.00 0.00 C ATOM 168 O ASN A 57 4.775 4.453 3.511 1.00 0.00 O ATOM 169 CB ASN A 57 2.928 5.286 5.360 1.00 0.00 C ATOM 170 CG ASN A 57 2.123 6.073 6.371 1.00 0.00 C ATOM 171 OD1 ASN A 57 2.653 6.970 7.051 1.00 0.00 O ATOM 172 ND2 ASN A 57 0.852 5.850 6.345 1.00 0.00 N ATOM 0 H ASN A 57 1.442 7.348 3.454 1.00 0.00 H new ATOM 0 HA ASN A 57 3.547 7.067 4.371 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.424 4.348 5.127 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.903 5.030 5.775 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.222 6.426 6.903 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.478 5.098 5.766 1.00 0.00 H new ATOM 179 N GLN A 58 3.950 5.781 1.824 1.00 0.00 N ATOM 180 CA GLN A 58 4.823 5.176 0.871 1.00 0.00 C ATOM 181 C GLN A 58 4.644 3.657 0.857 1.00 0.00 C ATOM 182 O GLN A 58 5.513 2.906 0.434 1.00 0.00 O ATOM 183 CB GLN A 58 6.326 5.514 1.202 1.00 0.00 C ATOM 184 CG GLN A 58 7.232 5.255 -0.002 1.00 0.00 C ATOM 185 CD GLN A 58 6.902 6.171 -1.184 1.00 0.00 C ATOM 186 OE1 GLN A 58 7.038 7.390 -1.129 1.00 0.00 O ATOM 187 NE2 GLN A 58 6.229 5.563 -2.161 1.00 0.00 N ATOM 0 H GLN A 58 3.316 6.491 1.458 1.00 0.00 H new ATOM 0 HA GLN A 58 4.569 5.577 -0.110 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.408 6.558 1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.659 4.911 2.047 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.272 5.402 0.290 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.132 4.215 -0.312 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.142 4.547 -2.165 1.00 0.00 H new ATOM 0 HE22 GLN A 58 5.801 6.114 -2.905 1.00 0.00 H new ATOM 196 N GLY A 59 3.456 3.188 1.247 1.00 0.00 N ATOM 197 CA GLY A 59 3.306 1.777 1.132 1.00 0.00 C ATOM 198 C GLY A 59 3.310 1.404 -0.328 1.00 0.00 C ATOM 199 O GLY A 59 2.620 1.971 -1.166 1.00 0.00 O ATOM 0 H GLY A 59 2.666 3.721 1.609 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.117 1.268 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.375 1.457 1.600 1.00 0.00 H new ATOM 203 N HIS A 60 4.039 0.348 -0.554 1.00 0.00 N ATOM 204 CA HIS A 60 4.177 -0.069 -1.952 1.00 0.00 C ATOM 205 C HIS A 60 2.910 -0.807 -2.370 1.00 0.00 C ATOM 206 O HIS A 60 2.009 -0.988 -1.586 1.00 0.00 O ATOM 207 CB HIS A 60 5.342 -1.048 -2.067 1.00 0.00 C ATOM 208 CG HIS A 60 6.687 -0.298 -2.111 1.00 0.00 C ATOM 209 ND1 HIS A 60 6.996 0.284 -1.011 1.00 0.00 N ATOM 210 CD2 HIS A 60 7.147 0.234 -3.240 1.00 0.00 C ATOM 211 CE1 HIS A 60 7.693 1.349 -1.406 1.00 0.00 C ATOM 212 NE2 HIS A 60 7.815 1.323 -2.809 1.00 0.00 N ATOM 0 H HIS A 60 4.523 -0.217 0.144 1.00 0.00 H new ATOM 0 HA HIS A 60 4.345 0.805 -2.581 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.331 -1.734 -1.220 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.228 -1.652 -2.967 1.00 0.00 H new ATOM 0 HD2 HIS A 60 7.017 -0.119 -4.252 1.00 0.00 H new ATOM 0 HE1 HIS A 60 8.099 2.109 -0.755 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.313 1.999 -3.388 1.00 0.00 H new ATOM 221 N CYS A 61 2.892 -1.238 -3.641 1.00 0.00 N ATOM 222 CA CYS A 61 1.673 -1.953 -4.033 1.00 0.00 C ATOM 223 C CYS A 61 2.006 -2.887 -5.179 1.00 0.00 C ATOM 224 O CYS A 61 2.699 -2.478 -6.144 1.00 0.00 O ATOM 225 CB CYS A 61 0.632 -0.948 -4.519 1.00 0.00 C ATOM 226 SG CYS A 61 1.153 0.208 -5.783 1.00 0.00 S ATOM 0 H CYS A 61 3.620 -1.123 -4.346 1.00 0.00 H new ATOM 0 HA CYS A 61 1.284 -2.512 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.225 -1.504 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.284 -0.376 -3.659 1.00 0.00 H new ATOM 0 HG CYS A 61 1.532 -0.447 -6.840 1.00 0.00 H new ATOM 231 N LYS A 62 1.470 -4.107 -5.119 1.00 0.00 N ATOM 232 CA LYS A 62 1.762 -5.000 -6.275 1.00 0.00 C ATOM 233 C LYS A 62 0.548 -5.045 -7.177 1.00 0.00 C ATOM 234 O LYS A 62 -0.584 -5.283 -6.716 1.00 0.00 O ATOM 235 CB LYS A 62 2.044 -6.433 -5.768 1.00 0.00 C ATOM 236 CG LYS A 62 2.500 -7.364 -6.910 1.00 0.00 C ATOM 237 CD LYS A 62 3.909 -7.030 -7.293 1.00 0.00 C ATOM 238 CE LYS A 62 4.382 -7.980 -8.397 1.00 0.00 C ATOM 239 NZ LYS A 62 5.803 -7.679 -8.743 1.00 0.00 N ATOM 0 H LYS A 62 0.888 -4.486 -4.372 1.00 0.00 H new ATOM 0 HA LYS A 62 2.629 -4.620 -6.815 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.813 -6.401 -4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.144 -6.839 -5.305 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.435 -8.405 -6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.841 -7.251 -7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.967 -5.998 -7.638 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.562 -7.113 -6.424 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.289 -9.014 -8.065 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.751 -7.871 -9.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.122 -8.325 -9.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.878 -6.697 -9.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.400 -7.805 -7.900 1.00 0.00 H new ATOM 253 N ASP A 63 0.760 -4.790 -8.481 1.00 0.00 N ATOM 254 CA ASP A 63 -0.463 -4.687 -9.326 1.00 0.00 C ATOM 255 C ASP A 63 -1.052 -6.054 -9.542 1.00 0.00 C ATOM 256 O ASP A 63 -0.319 -7.036 -9.631 1.00 0.00 O ATOM 257 CB ASP A 63 -0.049 -4.066 -10.696 1.00 0.00 C ATOM 258 CG ASP A 63 -1.233 -4.080 -11.654 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.284 -3.611 -11.229 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.007 -4.486 -12.786 1.00 0.00 O ATOM 0 H ASP A 63 1.660 -4.662 -8.944 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.211 -4.063 -8.837 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.299 -3.043 -10.551 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.782 -4.628 -11.123 1.00 0.00 H new ATOM 264 N GLY A 64 -2.365 -6.089 -9.690 1.00 0.00 N ATOM 265 CA GLY A 64 -2.935 -7.417 -9.980 1.00 0.00 C ATOM 266 C GLY A 64 -4.398 -7.230 -10.428 1.00 0.00 C ATOM 267 O GLY A 64 -5.011 -6.181 -10.219 1.00 0.00 O ATOM 0 H GLY A 64 -3.013 -5.304 -9.625 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.360 -7.915 -10.761 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.887 -8.052 -9.095 1.00 0.00 H new ATOM 271 N ILE A 65 -4.905 -8.264 -11.064 1.00 0.00 N ATOM 272 CA ILE A 65 -6.298 -8.154 -11.458 1.00 0.00 C ATOM 273 C ILE A 65 -7.166 -7.923 -10.197 1.00 0.00 C ATOM 274 O ILE A 65 -6.923 -8.514 -9.149 1.00 0.00 O ATOM 275 CB ILE A 65 -6.725 -9.489 -12.146 1.00 0.00 C ATOM 276 CG1 ILE A 65 -5.708 -9.860 -13.218 1.00 0.00 C ATOM 277 CG2 ILE A 65 -8.079 -9.283 -12.789 1.00 0.00 C ATOM 278 CD1 ILE A 65 -6.152 -11.172 -13.915 1.00 0.00 C ATOM 0 H ILE A 65 -4.422 -9.129 -11.306 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.432 -7.320 -12.147 1.00 0.00 H new ATOM 0 HB ILE A 65 -6.774 -10.290 -11.409 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -5.625 -9.056 -13.950 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -4.722 -9.988 -12.771 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -8.395 -10.206 -13.276 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.806 -9.008 -12.025 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -8.012 -8.487 -13.530 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -5.426 -11.440 -14.683 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -6.213 -11.973 -13.178 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -7.130 -11.027 -14.375 1.00 0.00 H new ATOM 290 N GLY A 66 -8.194 -7.128 -10.343 1.00 0.00 N ATOM 291 CA GLY A 66 -9.029 -6.980 -9.148 1.00 0.00 C ATOM 292 C GLY A 66 -8.299 -6.210 -8.032 1.00 0.00 C ATOM 293 O GLY A 66 -7.870 -6.759 -7.033 1.00 0.00 O ATOM 0 H GLY A 66 -8.468 -6.614 -11.180 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -9.948 -6.456 -9.410 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.317 -7.965 -8.781 1.00 0.00 H new ATOM 297 N ASP A 67 -8.125 -4.930 -8.320 1.00 0.00 N ATOM 298 CA ASP A 67 -7.463 -4.091 -7.294 1.00 0.00 C ATOM 299 C ASP A 67 -5.988 -4.508 -7.146 1.00 0.00 C ATOM 300 O ASP A 67 -5.635 -5.682 -7.386 1.00 0.00 O ATOM 301 CB ASP A 67 -8.162 -4.282 -5.909 1.00 0.00 C ATOM 302 CG ASP A 67 -9.643 -3.944 -5.980 1.00 0.00 C ATOM 303 OD1 ASP A 67 -9.916 -2.746 -6.105 1.00 0.00 O ATOM 304 OD2 ASP A 67 -10.375 -4.905 -6.106 1.00 0.00 O ATOM 0 H ASP A 67 -8.403 -4.462 -9.183 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.532 -3.050 -7.608 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.039 -5.313 -5.577 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.678 -3.648 -5.166 1.00 0.00 H new ATOM 309 N TYR A 68 -5.181 -3.547 -6.715 1.00 0.00 N ATOM 310 CA TYR A 68 -3.771 -3.892 -6.450 1.00 0.00 C ATOM 311 C TYR A 68 -3.710 -4.496 -5.064 1.00 0.00 C ATOM 312 O TYR A 68 -4.739 -4.861 -4.467 1.00 0.00 O ATOM 313 CB TYR A 68 -2.990 -2.569 -6.452 1.00 0.00 C ATOM 314 CG TYR A 68 -3.635 -1.556 -5.506 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.787 -0.836 -5.899 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.269 -1.505 -4.130 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.620 -0.225 -4.930 1.00 0.00 C ATOM 318 CE2 TYR A 68 -4.024 -0.813 -3.212 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.217 -0.164 -3.593 1.00 0.00 C ATOM 320 OH TYR A 68 -6.026 0.416 -2.622 1.00 0.00 O ATOM 0 H TYR A 68 -5.445 -2.576 -6.546 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.364 -4.587 -7.185 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.959 -2.750 -6.150 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.959 -2.161 -7.462 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.034 -0.751 -6.947 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.379 -2.021 -3.801 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.570 0.195 -5.225 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.698 -0.766 -2.183 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.580 0.365 -1.751 1.00 0.00 H new ATOM 330 N THR A 69 -2.493 -4.573 -4.523 1.00 0.00 N ATOM 331 CA THR A 69 -2.433 -4.991 -3.091 1.00 0.00 C ATOM 332 C THR A 69 -1.466 -4.086 -2.359 1.00 0.00 C ATOM 333 O THR A 69 -0.483 -3.600 -2.930 1.00 0.00 O ATOM 334 CB THR A 69 -1.946 -6.463 -2.965 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.820 -6.500 -3.816 1.00 0.00 O ATOM 336 CG2 THR A 69 -3.023 -7.420 -3.428 1.00 0.00 C ATOM 0 H THR A 69 -1.606 -4.376 -4.986 1.00 0.00 H new ATOM 0 HA THR A 69 -3.431 -4.916 -2.659 1.00 0.00 H new ATOM 0 HB THR A 69 -1.711 -6.760 -1.943 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.432 -7.400 -3.806 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.664 -8.445 -3.333 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.914 -7.289 -2.815 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.267 -7.216 -4.471 1.00 0.00 H new ATOM 344 N CYS A 70 -1.705 -3.922 -1.068 1.00 0.00 N ATOM 345 CA CYS A 70 -0.849 -2.953 -0.381 1.00 0.00 C ATOM 346 C CYS A 70 0.327 -3.659 0.313 1.00 0.00 C ATOM 347 O CYS A 70 0.209 -4.818 0.725 1.00 0.00 O ATOM 348 CB CYS A 70 -1.664 -2.257 0.715 1.00 0.00 C ATOM 349 SG CYS A 70 -2.967 -1.103 0.149 1.00 0.00 S ATOM 0 H CYS A 70 -2.415 -4.396 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.476 -2.245 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.131 -3.024 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -0.975 -1.707 1.356 1.00 0.00 H new ATOM 0 HG CYS A 70 -2.488 -0.330 -0.780 1.00 0.00 H new ATOM 354 N THR A 71 1.413 -2.921 0.493 1.00 0.00 N ATOM 355 CA THR A 71 2.513 -3.582 1.251 1.00 0.00 C ATOM 356 C THR A 71 3.171 -2.528 2.157 1.00 0.00 C ATOM 357 O THR A 71 3.750 -1.528 1.675 1.00 0.00 O ATOM 358 CB THR A 71 3.600 -4.068 0.230 1.00 0.00 C ATOM 359 OG1 THR A 71 2.871 -4.985 -0.567 1.00 0.00 O ATOM 360 CG2 THR A 71 4.743 -4.756 0.967 1.00 0.00 C ATOM 0 H THR A 71 1.571 -1.966 0.172 1.00 0.00 H new ATOM 0 HA THR A 71 2.123 -4.417 1.833 1.00 0.00 H new ATOM 0 HB THR A 71 4.063 -3.269 -0.349 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.459 -5.360 -1.255 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.491 -5.089 0.248 1.00 0.00 H new ATOM 0 HG22 THR A 71 5.199 -4.055 1.667 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.358 -5.616 1.514 1.00 0.00 H new ATOM 368 N CYS A 72 3.015 -2.725 3.478 1.00 0.00 N ATOM 369 CA CYS A 72 3.543 -1.633 4.349 1.00 0.00 C ATOM 370 C CYS A 72 5.000 -1.930 4.682 1.00 0.00 C ATOM 371 O CYS A 72 5.361 -3.087 4.919 1.00 0.00 O ATOM 372 CB CYS A 72 2.776 -1.628 5.665 1.00 0.00 C ATOM 373 SG CYS A 72 1.006 -1.687 5.523 1.00 0.00 S ATOM 0 H CYS A 72 2.582 -3.527 3.937 1.00 0.00 H new ATOM 0 HA CYS A 72 3.441 -0.679 3.833 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.103 -2.481 6.259 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.048 -0.730 6.220 1.00 0.00 H new ATOM 0 HG CYS A 72 0.630 -0.988 4.494 1.00 0.00 H new ATOM 378 N ALA A 73 5.802 -0.870 4.689 1.00 0.00 N ATOM 379 CA ALA A 73 7.173 -1.124 5.048 1.00 0.00 C ATOM 380 C ALA A 73 7.290 -1.422 6.535 1.00 0.00 C ATOM 381 O ALA A 73 6.313 -1.276 7.278 1.00 0.00 O ATOM 382 CB ALA A 73 8.022 0.136 4.826 1.00 0.00 C ATOM 0 H ALA A 73 5.548 0.093 4.469 1.00 0.00 H new ATOM 0 HA ALA A 73 7.510 -1.962 4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 73 9.057 -0.069 5.101 1.00 0.00 H new ATOM 0 HB2 ALA A 73 7.976 0.425 3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.637 0.948 5.443 1.00 0.00 H new ATOM 388 N GLU A 74 8.466 -1.880 6.958 1.00 0.00 N ATOM 389 CA GLU A 74 8.590 -2.119 8.409 1.00 0.00 C ATOM 390 C GLU A 74 8.212 -0.843 9.194 1.00 0.00 C ATOM 391 O GLU A 74 8.748 0.233 8.936 1.00 0.00 O ATOM 392 CB GLU A 74 10.044 -2.463 8.755 1.00 0.00 C ATOM 393 CG GLU A 74 10.187 -2.877 10.214 1.00 0.00 C ATOM 394 CD GLU A 74 11.639 -3.291 10.500 1.00 0.00 C ATOM 395 OE1 GLU A 74 11.941 -4.457 10.235 1.00 0.00 O ATOM 396 OE2 GLU A 74 12.366 -2.390 10.890 1.00 0.00 O ATOM 0 H GLU A 74 9.285 -2.081 6.384 1.00 0.00 H new ATOM 0 HA GLU A 74 7.924 -2.939 8.677 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.391 -3.271 8.111 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.680 -1.601 8.556 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.900 -2.051 10.865 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.513 -3.705 10.434 1.00 0.00 H new ATOM 403 N GLY A 75 7.294 -0.999 10.156 1.00 0.00 N ATOM 404 CA GLY A 75 6.943 0.258 10.853 1.00 0.00 C ATOM 405 C GLY A 75 5.797 0.949 10.180 1.00 0.00 C ATOM 406 O GLY A 75 5.584 2.156 10.331 1.00 0.00 O ATOM 0 H GLY A 75 6.829 -1.859 10.448 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.683 0.042 11.889 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.809 0.920 10.873 1.00 0.00 H new ATOM 410 N PHE A 76 5.059 0.176 9.363 1.00 0.00 N ATOM 411 CA PHE A 76 3.718 0.701 9.039 1.00 0.00 C ATOM 412 C PHE A 76 2.702 -0.389 9.009 1.00 0.00 C ATOM 413 O PHE A 76 2.979 -1.504 8.609 1.00 0.00 O ATOM 414 CB PHE A 76 3.675 1.354 7.698 1.00 0.00 C ATOM 415 CG PHE A 76 4.660 2.513 7.675 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.308 3.764 8.262 1.00 0.00 C ATOM 417 CD2 PHE A 76 5.998 2.303 7.307 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.282 4.694 8.559 1.00 0.00 C ATOM 419 CE2 PHE A 76 6.952 3.287 7.510 1.00 0.00 C ATOM 420 CZ PHE A 76 6.593 4.486 8.158 1.00 0.00 C ATOM 0 H PHE A 76 5.326 -0.719 8.952 1.00 0.00 H new ATOM 0 HA PHE A 76 3.497 1.427 9.821 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.926 0.632 6.921 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.668 1.713 7.487 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.272 3.984 8.475 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.287 1.363 6.860 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.023 5.588 9.106 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.967 3.136 7.173 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.340 5.244 8.342 1.00 0.00 H new ATOM 430 N GLU A 77 1.538 -0.061 9.492 1.00 0.00 N ATOM 431 CA GLU A 77 0.455 -1.041 9.255 1.00 0.00 C ATOM 432 C GLU A 77 -0.865 -0.301 8.991 1.00 0.00 C ATOM 433 O GLU A 77 -0.867 0.749 8.373 1.00 0.00 O ATOM 434 CB GLU A 77 0.324 -1.963 10.507 1.00 0.00 C ATOM 435 CG GLU A 77 0.741 -1.277 11.817 1.00 0.00 C ATOM 436 CD GLU A 77 0.896 -2.328 12.943 1.00 0.00 C ATOM 437 OE1 GLU A 77 1.690 -3.235 12.728 1.00 0.00 O ATOM 438 OE2 GLU A 77 0.177 -2.151 13.915 1.00 0.00 O ATOM 0 H GLU A 77 1.300 0.786 10.007 1.00 0.00 H new ATOM 0 HA GLU A 77 0.688 -1.651 8.383 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.709 -2.299 10.595 1.00 0.00 H new ATOM 0 HB3 GLU A 77 0.937 -2.852 10.360 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.681 -0.744 11.674 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -0.005 -0.535 12.102 1.00 0.00 H new ATOM 445 N GLY A 78 -1.963 -0.874 9.428 1.00 0.00 N ATOM 446 CA GLY A 78 -3.229 -0.076 9.167 1.00 0.00 C ATOM 447 C GLY A 78 -3.661 -0.371 7.700 1.00 0.00 C ATOM 448 O GLY A 78 -2.948 -1.004 6.915 1.00 0.00 O ATOM 0 H GLY A 78 -2.052 -1.769 9.909 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.016 -0.362 9.865 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.049 0.990 9.309 1.00 0.00 H new ATOM 452 N LYS A 79 -4.892 -0.019 7.441 1.00 0.00 N ATOM 453 CA LYS A 79 -5.399 -0.421 6.075 1.00 0.00 C ATOM 454 C LYS A 79 -4.507 0.115 4.995 1.00 0.00 C ATOM 455 O LYS A 79 -4.002 -0.650 4.166 1.00 0.00 O ATOM 456 CB LYS A 79 -6.811 0.156 5.873 1.00 0.00 C ATOM 457 CG LYS A 79 -7.430 -0.386 4.583 1.00 0.00 C ATOM 458 CD LYS A 79 -8.808 0.242 4.367 1.00 0.00 C ATOM 459 CE LYS A 79 -9.446 -0.288 3.097 1.00 0.00 C ATOM 460 NZ LYS A 79 -10.755 0.301 2.906 1.00 0.00 N ATOM 0 H LYS A 79 -5.532 0.488 8.052 1.00 0.00 H new ATOM 0 HA LYS A 79 -5.413 -1.509 6.018 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -7.442 -0.103 6.723 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.763 1.244 5.832 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -6.782 -0.163 3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -7.519 -1.471 4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -9.450 0.024 5.221 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -8.714 1.326 4.307 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -8.810 -0.062 2.241 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -9.533 -1.373 3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -11.179 -0.072 2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -11.364 0.064 3.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -10.663 1.334 2.833 1.00 0.00 H new ATOM 474 N ASN A 80 -4.245 1.382 5.076 1.00 0.00 N ATOM 475 CA ASN A 80 -3.416 1.968 4.020 1.00 0.00 C ATOM 476 C ASN A 80 -1.952 1.892 4.397 1.00 0.00 C ATOM 477 O ASN A 80 -1.168 2.711 3.990 1.00 0.00 O ATOM 478 CB ASN A 80 -3.752 3.399 3.944 1.00 0.00 C ATOM 479 CG ASN A 80 -4.874 3.608 2.988 1.00 0.00 C ATOM 480 OD1 ASN A 80 -5.332 2.690 2.290 1.00 0.00 O ATOM 481 ND2 ASN A 80 -4.998 4.835 2.672 1.00 0.00 N ATOM 0 H ASN A 80 -4.562 2.016 5.809 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.592 1.436 3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -4.030 3.769 4.931 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.880 3.969 3.624 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -5.489 5.094 1.816 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -4.606 5.559 3.274 1.00 0.00 H new ATOM 488 N CYS A 81 -1.599 0.895 5.175 1.00 0.00 N ATOM 489 CA CYS A 81 -0.255 1.063 5.803 1.00 0.00 C ATOM 490 C CYS A 81 -0.295 2.372 6.576 1.00 0.00 C ATOM 491 O CYS A 81 0.746 2.995 6.893 1.00 0.00 O ATOM 492 CB CYS A 81 0.847 1.138 4.743 1.00 0.00 C ATOM 493 SG CYS A 81 0.868 -0.202 3.566 1.00 0.00 S ATOM 0 H CYS A 81 -2.127 0.048 5.388 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.035 0.213 6.448 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.741 2.076 4.198 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.812 1.171 5.248 1.00 0.00 H new ATOM 0 HG CYS A 81 1.050 -1.327 4.192 1.00 0.00 H new ATOM 498 N GLU A 82 -1.551 2.789 6.878 1.00 0.00 N ATOM 499 CA GLU A 82 -1.686 4.033 7.600 1.00 0.00 C ATOM 500 C GLU A 82 -0.760 4.081 8.831 1.00 0.00 C ATOM 501 O GLU A 82 -0.079 5.074 9.032 1.00 0.00 O ATOM 502 CB GLU A 82 -3.125 4.108 8.120 1.00 0.00 C ATOM 503 CG GLU A 82 -3.339 5.271 9.074 1.00 0.00 C ATOM 504 CD GLU A 82 -3.159 6.586 8.367 1.00 0.00 C ATOM 505 OE1 GLU A 82 -4.135 6.984 7.760 1.00 0.00 O ATOM 506 OE2 GLU A 82 -2.046 7.093 8.437 1.00 0.00 O ATOM 0 H GLU A 82 -2.418 2.305 6.643 1.00 0.00 H new ATOM 0 HA GLU A 82 -1.429 4.853 6.930 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.808 4.204 7.276 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.374 3.176 8.627 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -4.341 5.217 9.500 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.635 5.200 9.903 1.00 0.00 H new ATOM 513 N PHE A 83 -0.823 3.068 9.686 1.00 0.00 N ATOM 514 CA PHE A 83 -0.212 3.337 10.877 1.00 0.00 C ATOM 515 C PHE A 83 1.204 2.840 10.832 1.00 0.00 C ATOM 516 O PHE A 83 1.663 2.386 9.787 1.00 0.00 O ATOM 517 CB PHE A 83 -0.938 2.683 11.965 1.00 0.00 C ATOM 518 CG PHE A 83 -1.826 1.792 11.407 1.00 0.00 C ATOM 519 CD1 PHE A 83 -1.175 0.892 11.087 1.00 0.00 C ATOM 520 CD2 PHE A 83 -3.158 1.615 11.748 1.00 0.00 C ATOM 521 CE1 PHE A 83 -1.432 -0.399 11.604 1.00 0.00 C ATOM 522 CE2 PHE A 83 -3.602 0.370 12.204 1.00 0.00 C ATOM 523 CZ PHE A 83 -2.676 -0.656 12.172 1.00 0.00 C ATOM 0 H PHE A 83 -1.257 2.154 9.556 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.211 4.413 11.052 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.245 2.166 12.629 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -1.467 3.421 12.568 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -0.365 1.038 10.388 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -3.852 2.438 11.662 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -0.677 -1.170 11.559 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -4.610 0.219 12.561 1.00 0.00 H new ATOM 0 HZ PHE A 83 -2.911 -1.629 12.576 1.00 0.00 H new ATOM 533 N SER A 84 1.965 3.115 11.868 1.00 0.00 N ATOM 534 CA SER A 84 3.366 2.684 11.739 1.00 0.00 C ATOM 535 C SER A 84 3.471 1.220 12.269 1.00 0.00 C ATOM 536 O SER A 84 3.571 0.277 11.495 1.00 0.00 O ATOM 537 CB SER A 84 4.272 3.595 12.584 1.00 0.00 C ATOM 538 OG SER A 84 3.786 3.709 13.907 1.00 0.00 O ATOM 0 H SER A 84 1.692 3.585 12.731 1.00 0.00 H new ATOM 0 HA SER A 84 3.681 2.740 10.697 1.00 0.00 H new ATOM 0 HB2 SER A 84 5.285 3.193 12.599 1.00 0.00 H new ATOM 0 HB3 SER A 84 4.327 4.583 12.127 1.00 0.00 H new ATOM 0 HG SER A 84 4.380 4.292 14.425 1.00 0.00 H new ATOM 544 N THR A 85 3.305 1.063 13.522 1.00 0.00 N ATOM 545 CA THR A 85 3.388 -0.306 14.106 1.00 0.00 C ATOM 546 C THR A 85 3.115 -0.208 15.577 1.00 0.00 C ATOM 547 O THR A 85 2.310 -0.986 16.155 1.00 0.00 O ATOM 548 CB THR A 85 4.810 -0.869 13.891 1.00 0.00 C ATOM 549 OG1 THR A 85 5.637 0.263 13.948 1.00 0.00 O ATOM 550 CG2 THR A 85 4.883 -1.623 12.526 1.00 0.00 C ATOM 0 H THR A 85 3.114 1.813 14.187 1.00 0.00 H new ATOM 0 HA THR A 85 2.662 -0.964 13.628 1.00 0.00 H new ATOM 0 HB THR A 85 5.115 -1.606 14.634 1.00 0.00 H new ATOM 0 HG1 THR A 85 6.557 -0.013 14.141 1.00 0.00 H new ATOM 0 HG21 THR A 85 5.889 -2.017 12.381 1.00 0.00 H new ATOM 0 HG22 THR A 85 4.168 -2.445 12.526 1.00 0.00 H new ATOM 0 HG23 THR A 85 4.644 -0.934 11.716 1.00 0.00 H new ATOM 558 N ARG A 86 3.793 0.724 16.252 1.00 0.00 N ATOM 559 CA ARG A 86 3.530 0.814 17.672 1.00 0.00 C ATOM 560 C ARG A 86 2.063 1.283 17.870 1.00 0.00 C ATOM 561 O ARG A 86 1.526 0.807 18.881 1.00 0.00 O ATOM 562 CB ARG A 86 4.441 1.856 18.269 1.00 0.00 C ATOM 563 CG ARG A 86 4.294 1.916 19.799 1.00 0.00 C ATOM 564 CD ARG A 86 5.402 2.776 20.407 1.00 0.00 C ATOM 565 NE ARG A 86 6.691 2.084 20.266 1.00 0.00 N ATOM 566 CZ ARG A 86 7.884 2.639 20.728 1.00 0.00 C ATOM 567 NH1 ARG A 86 7.870 3.759 21.370 1.00 0.00 N ATOM 568 NH2 ARG A 86 8.965 1.885 20.630 1.00 0.00 N ATOM 569 OXT ARG A 86 1.631 2.121 17.089 1.00 0.00 O ATOM 0 H ARG A 86 4.476 1.377 15.868 1.00 0.00 H new ATOM 0 HA ARG A 86 3.695 -0.153 18.147 1.00 0.00 H new ATOM 0 HB2 ARG A 86 5.475 1.630 18.009 1.00 0.00 H new ATOM 0 HB3 ARG A 86 4.211 2.832 17.841 1.00 0.00 H new ATOM 0 HG2 ARG A 86 3.320 2.328 20.061 1.00 0.00 H new ATOM 0 HG3 ARG A 86 4.337 0.909 20.215 1.00 0.00 H new ATOM 0 HD2 ARG A 86 5.440 3.745 19.909 1.00 0.00 H new ATOM 0 HD3 ARG A 86 5.193 2.967 21.459 1.00 0.00 H new ATOM 0 HE ARG A 86 6.714 1.169 19.816 1.00 0.00 H new ATOM 0 HH11 ARG A 86 6.986 4.239 21.540 1.00 0.00 H new ATOM 0 HH12 ARG A 86 8.743 4.164 21.708 1.00 0.00 H new ATOM 0 HH21 ARG A 86 8.899 0.948 20.232 1.00 0.00 H new ATOM 0 HH22 ARG A 86 9.865 2.240 20.952 1.00 0.00 H new