USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=9 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 -33:sc= -11.6! USER MOD Set 1.2: A 81 CYS SG : rot -77:sc= -22.5! USER MOD Single : A 49 GLN : amide:sc= -0.866 K(o=-0.87,f=0.77) USER MOD Single : A 53 HIS : no HD1:sc= -0.0921 X(o=-0.092,f=-0.11) USER MOD Single : A 57 ASN : amide:sc= -1.49 X(o=-1.5,f=-1.1) USER MOD Single : A 58 GLN : amide:sc= -0.704 K(o=-0.7,f=-0.15) USER MOD Single : A 60 HIS : no HD1:sc= -0.82 X(o=-0.82,f=-0.72) USER MOD Single : A 62 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.107) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.0993 USER MOD Single : A 71 THR OG1 : rot -120:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ -165:sc= -0.015 (180deg=-0.256) USER MOD Single : A 80 ASN : amide:sc= -3.26! K(o=-3.3!,f=-0.7) USER MOD Single : A 84 SER OG : rot 180:sc= 0.0848 USER MOD Single : A 85 THR OG1 : rot -2:sc= -1.69! USER MOD ----------------------------------------------------------------- ATOM 55 N GLN A 49 -5.295 0.379 -10.096 1.00 0.00 N ATOM 56 CA GLN A 49 -5.134 -0.313 -8.814 1.00 0.00 C ATOM 57 C GLN A 49 -3.863 0.256 -8.079 1.00 0.00 C ATOM 58 O GLN A 49 -3.665 -0.031 -6.912 1.00 0.00 O ATOM 59 CB GLN A 49 -4.917 -1.804 -9.019 1.00 0.00 C ATOM 60 CG GLN A 49 -5.667 -2.362 -10.256 1.00 0.00 C ATOM 61 CD GLN A 49 -4.786 -2.330 -11.493 1.00 0.00 C ATOM 62 OE1 GLN A 49 -4.278 -1.289 -11.923 1.00 0.00 O ATOM 63 NE2 GLN A 49 -4.668 -3.493 -12.128 1.00 0.00 N ATOM 0 HA GLN A 49 -6.040 -0.154 -8.229 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.850 -1.998 -9.130 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.248 -2.339 -8.129 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.986 -3.386 -10.060 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -6.569 -1.776 -10.433 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.102 -4.331 -11.742 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.144 -3.546 -13.001 1.00 0.00 H new ATOM 72 N CYS A 50 -3.052 1.033 -8.803 1.00 0.00 N ATOM 73 CA CYS A 50 -1.796 1.472 -8.137 1.00 0.00 C ATOM 74 C CYS A 50 -1.186 2.655 -8.918 1.00 0.00 C ATOM 75 O CYS A 50 -0.064 3.095 -8.660 1.00 0.00 O ATOM 76 CB CYS A 50 -0.769 0.321 -8.191 1.00 0.00 C ATOM 77 SG CYS A 50 -1.276 -1.315 -7.505 1.00 0.00 S ATOM 0 H CYS A 50 -3.206 1.353 -9.759 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.021 1.757 -7.109 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.485 0.174 -9.233 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.126 0.645 -7.659 1.00 0.00 H new ATOM 82 N GLU A 51 -1.996 3.232 -9.799 1.00 0.00 N ATOM 83 CA GLU A 51 -1.380 4.348 -10.589 1.00 0.00 C ATOM 84 C GLU A 51 -1.350 5.625 -9.697 1.00 0.00 C ATOM 85 O GLU A 51 -0.635 6.602 -10.025 1.00 0.00 O ATOM 86 CB GLU A 51 -2.236 4.643 -11.819 1.00 0.00 C ATOM 87 CG GLU A 51 -1.494 5.471 -12.834 1.00 0.00 C ATOM 88 CD GLU A 51 -2.421 5.830 -14.032 1.00 0.00 C ATOM 89 OE1 GLU A 51 -2.534 4.945 -14.868 1.00 0.00 O ATOM 90 OE2 GLU A 51 -3.009 6.894 -13.972 1.00 0.00 O ATOM 0 H GLU A 51 -2.971 3.000 -9.989 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.374 4.064 -10.900 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.550 3.705 -12.276 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.141 5.168 -11.514 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.125 6.384 -12.367 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -0.623 4.922 -13.193 1.00 0.00 H new ATOM 97 N GLY A 52 -2.097 5.579 -8.601 1.00 0.00 N ATOM 98 CA GLY A 52 -2.133 6.813 -7.829 1.00 0.00 C ATOM 99 C GLY A 52 -1.534 6.590 -6.447 1.00 0.00 C ATOM 100 O GLY A 52 -1.812 7.322 -5.512 1.00 0.00 O ATOM 0 H GLY A 52 -2.636 4.787 -8.251 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.579 7.593 -8.351 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.162 7.161 -7.735 1.00 0.00 H new ATOM 104 N HIS A 53 -0.646 5.586 -6.401 1.00 0.00 N ATOM 105 CA HIS A 53 -0.036 5.309 -5.064 1.00 0.00 C ATOM 106 C HIS A 53 -1.087 5.440 -3.946 1.00 0.00 C ATOM 107 O HIS A 53 -1.194 6.495 -3.309 1.00 0.00 O ATOM 108 CB HIS A 53 1.085 6.345 -4.790 1.00 0.00 C ATOM 109 CG HIS A 53 1.716 6.116 -3.399 1.00 0.00 C ATOM 110 ND1 HIS A 53 2.072 7.185 -2.831 1.00 0.00 N ATOM 111 CD2 HIS A 53 2.438 5.010 -3.119 1.00 0.00 C ATOM 112 CE1 HIS A 53 3.146 6.840 -2.120 1.00 0.00 C ATOM 113 NE2 HIS A 53 3.378 5.487 -2.289 1.00 0.00 N ATOM 0 H HIS A 53 -0.347 4.997 -7.179 1.00 0.00 H new ATOM 0 HA HIS A 53 0.361 4.294 -5.073 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.853 6.268 -5.560 1.00 0.00 H new ATOM 0 HB3 HIS A 53 0.676 7.354 -4.847 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.295 4.000 -3.473 1.00 0.00 H new ATOM 0 HE1 HIS A 53 3.738 7.508 -1.512 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.130 4.948 -1.859 1.00 0.00 H new ATOM 122 N PRO A 54 -1.746 4.319 -3.606 1.00 0.00 N ATOM 123 CA PRO A 54 -2.836 4.341 -2.610 1.00 0.00 C ATOM 124 C PRO A 54 -2.268 4.063 -1.206 1.00 0.00 C ATOM 125 O PRO A 54 -2.770 4.613 -0.198 1.00 0.00 O ATOM 126 CB PRO A 54 -3.755 3.191 -2.986 1.00 0.00 C ATOM 127 CG PRO A 54 -3.075 2.400 -4.122 1.00 0.00 C ATOM 128 CD PRO A 54 -1.843 3.203 -4.546 1.00 0.00 C ATOM 0 HA PRO A 54 -3.344 5.305 -2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.934 2.547 -2.125 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.726 3.567 -3.309 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.789 1.405 -3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.757 2.267 -4.962 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.945 2.586 -4.513 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.945 3.563 -5.570 1.00 0.00 H new ATOM 136 N CYS A 55 -1.222 3.262 -1.160 1.00 0.00 N ATOM 137 CA CYS A 55 -0.715 2.933 0.212 1.00 0.00 C ATOM 138 C CYS A 55 0.067 4.125 0.802 1.00 0.00 C ATOM 139 O CYS A 55 1.005 4.640 0.191 1.00 0.00 O ATOM 140 CB CYS A 55 0.239 1.736 0.119 1.00 0.00 C ATOM 141 SG CYS A 55 -0.333 0.334 -0.868 1.00 0.00 S ATOM 0 H CYS A 55 -0.729 2.849 -1.952 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.568 2.705 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.185 2.084 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.445 1.382 1.129 1.00 0.00 H new ATOM 146 N LEU A 56 -0.369 4.570 1.993 1.00 0.00 N ATOM 147 CA LEU A 56 0.334 5.701 2.555 1.00 0.00 C ATOM 148 C LEU A 56 1.694 5.219 3.161 1.00 0.00 C ATOM 149 O LEU A 56 2.051 4.026 3.101 1.00 0.00 O ATOM 150 CB LEU A 56 -0.456 6.311 3.733 1.00 0.00 C ATOM 151 CG LEU A 56 -1.693 7.165 3.297 1.00 0.00 C ATOM 152 CD1 LEU A 56 -2.566 7.395 4.527 1.00 0.00 C ATOM 153 CD2 LEU A 56 -1.219 8.474 2.701 1.00 0.00 C ATOM 0 H LEU A 56 -1.143 4.191 2.538 1.00 0.00 H new ATOM 0 HA LEU A 56 0.469 6.430 1.756 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.795 5.506 4.385 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.215 6.937 4.322 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.278 6.648 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.437 7.989 4.249 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.894 6.435 4.925 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.992 7.926 5.287 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.081 9.069 2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.642 9.024 3.444 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.593 8.272 1.832 1.00 0.00 H new ATOM 165 N ASN A 57 2.456 6.207 3.641 1.00 0.00 N ATOM 166 CA ASN A 57 3.701 5.850 4.377 1.00 0.00 C ATOM 167 C ASN A 57 4.624 5.150 3.449 1.00 0.00 C ATOM 168 O ASN A 57 5.484 4.300 3.898 1.00 0.00 O ATOM 169 CB ASN A 57 3.408 4.943 5.560 1.00 0.00 C ATOM 170 CG ASN A 57 2.660 5.723 6.620 1.00 0.00 C ATOM 171 OD1 ASN A 57 3.261 6.500 7.413 1.00 0.00 O ATOM 172 ND2 ASN A 57 1.391 5.663 6.508 1.00 0.00 N ATOM 0 H ASN A 57 2.262 7.204 3.550 1.00 0.00 H new ATOM 0 HA ASN A 57 4.151 6.768 4.754 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.816 4.087 5.238 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.338 4.551 5.971 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.799 6.266 7.080 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.968 5.012 5.847 1.00 0.00 H new ATOM 179 N GLN A 58 4.662 5.678 2.195 1.00 0.00 N ATOM 180 CA GLN A 58 5.629 5.087 1.309 1.00 0.00 C ATOM 181 C GLN A 58 5.558 3.539 1.388 1.00 0.00 C ATOM 182 O GLN A 58 6.572 2.859 1.151 1.00 0.00 O ATOM 183 CB GLN A 58 7.104 5.544 1.614 1.00 0.00 C ATOM 184 CG GLN A 58 7.233 6.967 1.741 1.00 0.00 C ATOM 185 CD GLN A 58 6.607 7.727 0.431 1.00 0.00 C ATOM 186 OE1 GLN A 58 5.869 8.574 0.484 1.00 0.00 O ATOM 187 NE2 GLN A 58 7.272 7.287 -0.635 1.00 0.00 N ATOM 0 H GLN A 58 4.087 6.435 1.826 1.00 0.00 H new ATOM 0 HA GLN A 58 5.374 5.432 0.307 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.443 5.070 2.535 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.759 5.195 0.816 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.721 7.304 2.642 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.284 7.233 1.854 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.918 6.503 -0.545 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.136 7.734 -1.542 1.00 0.00 H new ATOM 196 N GLY A 59 4.367 2.987 1.556 1.00 0.00 N ATOM 197 CA GLY A 59 4.384 1.512 1.417 1.00 0.00 C ATOM 198 C GLY A 59 4.683 1.113 -0.064 1.00 0.00 C ATOM 199 O GLY A 59 5.620 1.613 -0.687 1.00 0.00 O ATOM 0 H GLY A 59 3.480 3.446 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.141 1.086 2.076 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.424 1.099 1.726 1.00 0.00 H new ATOM 203 N HIS A 60 3.906 0.151 -0.569 1.00 0.00 N ATOM 204 CA HIS A 60 4.205 -0.211 -1.995 1.00 0.00 C ATOM 205 C HIS A 60 2.974 -0.901 -2.605 1.00 0.00 C ATOM 206 O HIS A 60 1.888 -0.884 -1.987 1.00 0.00 O ATOM 207 CB HIS A 60 5.371 -1.189 -2.042 1.00 0.00 C ATOM 208 CG HIS A 60 6.127 -1.050 -3.371 1.00 0.00 C ATOM 209 ND1 HIS A 60 6.536 -2.160 -3.861 1.00 0.00 N ATOM 210 CD2 HIS A 60 6.814 0.022 -3.633 1.00 0.00 C ATOM 211 CE1 HIS A 60 7.646 -1.817 -4.545 1.00 0.00 C ATOM 212 NE2 HIS A 60 7.817 -0.447 -4.398 1.00 0.00 N ATOM 0 H HIS A 60 3.151 -0.350 -0.100 1.00 0.00 H new ATOM 0 HA HIS A 60 4.454 0.693 -2.550 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.048 -0.999 -1.209 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.004 -2.209 -1.929 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.626 1.037 -3.316 1.00 0.00 H new ATOM 0 HE1 HIS A 60 8.285 -2.485 -5.104 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.572 0.108 -4.800 1.00 0.00 H new ATOM 221 N CYS A 61 3.107 -1.377 -3.857 1.00 0.00 N ATOM 222 CA CYS A 61 1.877 -2.020 -4.407 1.00 0.00 C ATOM 223 C CYS A 61 2.298 -3.017 -5.495 1.00 0.00 C ATOM 224 O CYS A 61 3.085 -2.677 -6.405 1.00 0.00 O ATOM 225 CB CYS A 61 0.994 -0.973 -5.060 1.00 0.00 C ATOM 226 SG CYS A 61 -0.478 -1.586 -5.931 1.00 0.00 S ATOM 0 H CYS A 61 3.935 -1.345 -4.452 1.00 0.00 H new ATOM 0 HA CYS A 61 1.336 -2.513 -3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.669 -0.273 -4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.600 -0.409 -5.769 1.00 0.00 H new ATOM 231 N LYS A 62 1.800 -4.274 -5.394 1.00 0.00 N ATOM 232 CA LYS A 62 2.271 -5.208 -6.436 1.00 0.00 C ATOM 233 C LYS A 62 1.348 -5.162 -7.641 1.00 0.00 C ATOM 234 O LYS A 62 1.747 -5.611 -8.744 1.00 0.00 O ATOM 235 CB LYS A 62 2.273 -6.661 -5.900 1.00 0.00 C ATOM 236 CG LYS A 62 3.556 -6.999 -5.121 1.00 0.00 C ATOM 237 CD LYS A 62 3.694 -6.069 -3.904 1.00 0.00 C ATOM 238 CE LYS A 62 4.819 -6.581 -2.997 1.00 0.00 C ATOM 239 NZ LYS A 62 6.132 -6.518 -3.700 1.00 0.00 N ATOM 0 H LYS A 62 1.152 -4.632 -4.693 1.00 0.00 H new ATOM 0 HA LYS A 62 3.280 -4.908 -6.718 1.00 0.00 H new ATOM 0 HB2 LYS A 62 1.409 -6.807 -5.252 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.166 -7.353 -6.735 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.529 -8.038 -4.793 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.425 -6.892 -5.771 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.911 -5.052 -4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.755 -6.033 -3.352 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.859 -5.983 -2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.611 -7.608 -2.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.899 -6.689 -3.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.162 -7.243 -4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.252 -5.578 -4.128 1.00 0.00 H new ATOM 253 N ASP A 63 0.113 -4.686 -7.420 1.00 0.00 N ATOM 254 CA ASP A 63 -0.822 -4.642 -8.570 1.00 0.00 C ATOM 255 C ASP A 63 -1.109 -6.073 -9.089 1.00 0.00 C ATOM 256 O ASP A 63 -0.268 -6.982 -9.034 1.00 0.00 O ATOM 257 CB ASP A 63 -0.173 -3.747 -9.679 1.00 0.00 C ATOM 258 CG ASP A 63 -1.293 -3.226 -10.566 1.00 0.00 C ATOM 259 OD1 ASP A 63 -1.794 -4.027 -11.367 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.537 -2.048 -10.459 1.00 0.00 O ATOM 0 H ASP A 63 -0.249 -4.348 -6.529 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.780 -4.216 -8.272 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.376 -2.919 -9.230 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.543 -4.323 -10.265 1.00 0.00 H new ATOM 264 N GLY A 64 -2.325 -6.261 -9.557 1.00 0.00 N ATOM 265 CA GLY A 64 -2.596 -7.624 -10.043 1.00 0.00 C ATOM 266 C GLY A 64 -3.981 -7.674 -10.657 1.00 0.00 C ATOM 267 O GLY A 64 -4.204 -7.166 -11.734 1.00 0.00 O ATOM 0 H GLY A 64 -3.080 -5.578 -9.616 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.848 -7.914 -10.781 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.525 -8.336 -9.221 1.00 0.00 H new ATOM 271 N ILE A 65 -4.910 -8.208 -9.849 1.00 0.00 N ATOM 272 CA ILE A 65 -6.261 -8.131 -10.308 1.00 0.00 C ATOM 273 C ILE A 65 -6.757 -6.693 -10.282 1.00 0.00 C ATOM 274 O ILE A 65 -5.993 -5.799 -9.882 1.00 0.00 O ATOM 275 CB ILE A 65 -7.121 -8.966 -9.311 1.00 0.00 C ATOM 276 CG1 ILE A 65 -6.519 -10.387 -9.149 1.00 0.00 C ATOM 277 CG2 ILE A 65 -8.557 -9.066 -9.792 1.00 0.00 C ATOM 278 CD1 ILE A 65 -7.012 -11.330 -10.272 1.00 0.00 C ATOM 0 H ILE A 65 -4.751 -8.659 -8.948 1.00 0.00 H new ATOM 0 HA ILE A 65 -6.332 -8.503 -11.330 1.00 0.00 H new ATOM 0 HB ILE A 65 -7.114 -8.460 -8.345 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -5.431 -10.329 -9.170 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -6.798 -10.795 -8.178 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -9.139 -9.653 -9.081 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.984 -8.066 -9.873 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -8.581 -9.551 -10.768 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -6.575 -12.319 -10.135 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -8.099 -11.405 -10.233 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -6.710 -10.931 -11.241 1.00 0.00 H new ATOM 290 N GLY A 66 -7.996 -6.462 -10.719 1.00 0.00 N ATOM 291 CA GLY A 66 -8.482 -5.084 -10.550 1.00 0.00 C ATOM 292 C GLY A 66 -8.249 -4.615 -9.115 1.00 0.00 C ATOM 293 O GLY A 66 -8.247 -3.428 -8.815 1.00 0.00 O ATOM 0 H GLY A 66 -8.631 -7.133 -11.152 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -7.967 -4.421 -11.245 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.544 -5.033 -10.789 1.00 0.00 H new ATOM 297 N ASP A 67 -8.144 -5.609 -8.222 1.00 0.00 N ATOM 298 CA ASP A 67 -7.812 -5.229 -6.868 1.00 0.00 C ATOM 299 C ASP A 67 -6.297 -5.430 -6.656 1.00 0.00 C ATOM 300 O ASP A 67 -5.736 -6.491 -6.951 1.00 0.00 O ATOM 301 CB ASP A 67 -8.552 -6.136 -5.864 1.00 0.00 C ATOM 302 CG ASP A 67 -10.058 -5.915 -5.988 1.00 0.00 C ATOM 303 OD1 ASP A 67 -10.618 -6.568 -6.910 1.00 0.00 O ATOM 304 OD2 ASP A 67 -10.513 -5.075 -5.241 1.00 0.00 O ATOM 0 H ASP A 67 -8.275 -6.604 -8.402 1.00 0.00 H new ATOM 0 HA ASP A 67 -8.100 -4.190 -6.711 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.311 -7.181 -6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -8.224 -5.915 -4.848 1.00 0.00 H new ATOM 309 N TYR A 68 -5.668 -4.425 -6.099 1.00 0.00 N ATOM 310 CA TYR A 68 -4.203 -4.604 -5.941 1.00 0.00 C ATOM 311 C TYR A 68 -3.898 -5.239 -4.581 1.00 0.00 C ATOM 312 O TYR A 68 -4.806 -5.678 -3.875 1.00 0.00 O ATOM 313 CB TYR A 68 -3.537 -3.260 -5.961 1.00 0.00 C ATOM 314 CG TYR A 68 -4.161 -2.349 -4.927 1.00 0.00 C ATOM 315 CD1 TYR A 68 -5.443 -1.720 -5.184 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.652 -2.282 -3.653 1.00 0.00 C ATOM 317 CE1 TYR A 68 -6.173 -1.110 -4.178 1.00 0.00 C ATOM 318 CE2 TYR A 68 -4.432 -1.724 -2.623 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.675 -1.114 -2.870 1.00 0.00 C ATOM 320 OH TYR A 68 -6.436 -0.671 -1.814 1.00 0.00 O ATOM 0 H TYR A 68 -6.073 -3.549 -5.769 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.841 -5.238 -6.750 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.471 -3.372 -5.761 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.631 -2.815 -6.952 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.839 -1.728 -6.189 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.660 -2.655 -3.443 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.117 -0.636 -4.400 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.064 -1.766 -1.609 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.922 -0.751 -0.984 1.00 0.00 H new ATOM 330 N THR A 69 -2.602 -5.328 -4.277 1.00 0.00 N ATOM 331 CA THR A 69 -2.293 -5.685 -2.896 1.00 0.00 C ATOM 332 C THR A 69 -1.391 -4.611 -2.297 1.00 0.00 C ATOM 333 O THR A 69 -0.423 -4.221 -2.916 1.00 0.00 O ATOM 334 CB THR A 69 -1.545 -7.017 -2.884 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.749 -6.977 -4.080 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.548 -8.153 -2.904 1.00 0.00 C ATOM 0 H THR A 69 -1.813 -5.173 -4.905 1.00 0.00 H new ATOM 0 HA THR A 69 -3.214 -5.766 -2.318 1.00 0.00 H new ATOM 0 HB THR A 69 -0.926 -7.173 -2.000 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.227 -7.803 -4.153 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.019 -9.106 -2.896 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.190 -8.087 -2.026 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.157 -8.084 -3.805 1.00 0.00 H new ATOM 344 N CYS A 70 -1.717 -4.185 -1.104 1.00 0.00 N ATOM 345 CA CYS A 70 -0.956 -2.999 -0.613 1.00 0.00 C ATOM 346 C CYS A 70 0.096 -3.447 0.391 1.00 0.00 C ATOM 347 O CYS A 70 -0.195 -4.143 1.358 1.00 0.00 O ATOM 348 CB CYS A 70 -1.867 -2.018 0.092 1.00 0.00 C ATOM 349 SG CYS A 70 -2.196 -0.485 -0.787 1.00 0.00 S ATOM 0 H CYS A 70 -2.427 -4.575 -0.484 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.499 -2.520 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.818 -2.512 0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -1.427 -1.773 1.059 1.00 0.00 H new ATOM 354 N THR A 71 1.301 -2.991 0.128 1.00 0.00 N ATOM 355 CA THR A 71 2.311 -3.225 1.179 1.00 0.00 C ATOM 356 C THR A 71 2.431 -1.893 1.989 1.00 0.00 C ATOM 357 O THR A 71 1.787 -0.905 1.640 1.00 0.00 O ATOM 358 CB THR A 71 3.675 -3.576 0.496 1.00 0.00 C ATOM 359 OG1 THR A 71 3.357 -4.663 -0.362 1.00 0.00 O ATOM 360 CG2 THR A 71 4.697 -3.990 1.575 1.00 0.00 C ATOM 0 H THR A 71 1.604 -2.501 -0.713 1.00 0.00 H new ATOM 0 HA THR A 71 2.035 -4.048 1.838 1.00 0.00 H new ATOM 0 HB THR A 71 4.120 -2.744 -0.051 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.889 -5.446 -0.109 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.648 -4.235 1.101 1.00 0.00 H new ATOM 0 HG22 THR A 71 4.842 -3.166 2.274 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.325 -4.862 2.113 1.00 0.00 H new ATOM 368 N CYS A 72 3.147 -1.954 3.123 1.00 0.00 N ATOM 369 CA CYS A 72 3.057 -0.746 3.962 1.00 0.00 C ATOM 370 C CYS A 72 4.430 -0.151 4.202 1.00 0.00 C ATOM 371 O CYS A 72 4.596 1.080 4.270 1.00 0.00 O ATOM 372 CB CYS A 72 2.491 -1.145 5.313 1.00 0.00 C ATOM 373 SG CYS A 72 0.689 -1.302 5.355 1.00 0.00 S ATOM 0 H CYS A 72 3.728 -2.724 3.454 1.00 0.00 H new ATOM 0 HA CYS A 72 2.427 -0.015 3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.933 -2.096 5.611 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.796 -0.405 6.053 1.00 0.00 H new ATOM 0 HG CYS A 72 0.159 -0.443 4.536 1.00 0.00 H new ATOM 378 N ALA A 73 5.351 -1.029 4.518 1.00 0.00 N ATOM 379 CA ALA A 73 6.705 -0.606 4.770 1.00 0.00 C ATOM 380 C ALA A 73 7.058 -0.901 6.228 1.00 0.00 C ATOM 381 O ALA A 73 6.231 -1.260 7.045 1.00 0.00 O ATOM 382 CB ALA A 73 6.828 0.849 4.583 1.00 0.00 C ATOM 0 H ALA A 73 5.189 -2.032 4.606 1.00 0.00 H new ATOM 0 HA ALA A 73 7.365 -1.135 4.082 1.00 0.00 H new ATOM 0 HB1 ALA A 73 7.856 1.155 4.777 1.00 0.00 H new ATOM 0 HB2 ALA A 73 6.559 1.108 3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 73 6.160 1.362 5.275 1.00 0.00 H new ATOM 388 N GLU A 74 8.377 -0.908 6.503 1.00 0.00 N ATOM 389 CA GLU A 74 8.737 -1.297 7.872 1.00 0.00 C ATOM 390 C GLU A 74 8.009 -0.416 8.904 1.00 0.00 C ATOM 391 O GLU A 74 8.172 0.800 8.878 1.00 0.00 O ATOM 392 CB GLU A 74 10.204 -1.116 8.083 1.00 0.00 C ATOM 393 CG GLU A 74 10.660 -1.638 9.464 1.00 0.00 C ATOM 394 CD GLU A 74 12.114 -1.316 9.694 1.00 0.00 C ATOM 395 OE1 GLU A 74 12.361 -0.186 10.109 1.00 0.00 O ATOM 396 OE2 GLU A 74 12.901 -2.245 9.517 1.00 0.00 O ATOM 0 H GLU A 74 9.139 -0.674 5.867 1.00 0.00 H new ATOM 0 HA GLU A 74 8.449 -2.340 8.004 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.750 -1.640 7.299 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.455 -0.059 7.994 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.053 -1.187 10.249 1.00 0.00 H new ATOM 0 HG3 GLU A 74 10.506 -2.716 9.521 1.00 0.00 H new ATOM 403 N GLY A 75 7.181 -1.030 9.773 1.00 0.00 N ATOM 404 CA GLY A 75 6.556 -0.108 10.784 1.00 0.00 C ATOM 405 C GLY A 75 5.355 0.574 10.241 1.00 0.00 C ATOM 406 O GLY A 75 5.000 1.640 10.656 1.00 0.00 O ATOM 0 H GLY A 75 6.942 -2.021 9.816 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.281 -0.676 11.672 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.287 0.638 11.096 1.00 0.00 H new ATOM 410 N PHE A 76 4.691 -0.126 9.324 1.00 0.00 N ATOM 411 CA PHE A 76 3.397 0.444 8.961 1.00 0.00 C ATOM 412 C PHE A 76 2.404 -0.691 8.726 1.00 0.00 C ATOM 413 O PHE A 76 2.815 -1.782 8.282 1.00 0.00 O ATOM 414 CB PHE A 76 3.533 1.219 7.660 1.00 0.00 C ATOM 415 CG PHE A 76 4.564 2.285 7.805 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.244 3.475 8.438 1.00 0.00 C ATOM 417 CD2 PHE A 76 5.863 2.081 7.359 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.204 4.467 8.637 1.00 0.00 C ATOM 419 CE2 PHE A 76 6.845 3.070 7.503 1.00 0.00 C ATOM 420 CZ PHE A 76 6.504 4.283 8.128 1.00 0.00 C ATOM 0 H PHE A 76 4.981 -0.989 8.864 1.00 0.00 H new ATOM 0 HA PHE A 76 3.055 1.100 9.761 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.810 0.542 6.852 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.575 1.663 7.390 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.234 3.637 8.783 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.121 1.142 6.892 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.953 5.368 9.177 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.848 2.903 7.140 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.237 5.071 8.217 1.00 0.00 H new ATOM 430 N GLU A 77 1.142 -0.383 8.959 1.00 0.00 N ATOM 431 CA GLU A 77 0.160 -1.470 8.688 1.00 0.00 C ATOM 432 C GLU A 77 -1.180 -0.835 8.353 1.00 0.00 C ATOM 433 O GLU A 77 -1.349 0.391 8.444 1.00 0.00 O ATOM 434 CB GLU A 77 -0.060 -2.322 9.931 1.00 0.00 C ATOM 435 CG GLU A 77 1.191 -2.487 10.759 1.00 0.00 C ATOM 436 CD GLU A 77 0.934 -3.487 11.872 1.00 0.00 C ATOM 437 OE1 GLU A 77 0.324 -3.059 12.853 1.00 0.00 O ATOM 438 OE2 GLU A 77 1.474 -4.583 11.731 1.00 0.00 O ATOM 0 H GLU A 77 0.777 0.506 9.299 1.00 0.00 H new ATOM 0 HA GLU A 77 0.544 -2.085 7.874 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.838 -1.867 10.544 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -0.424 -3.305 9.632 1.00 0.00 H new ATOM 0 HG2 GLU A 77 2.013 -2.830 10.131 1.00 0.00 H new ATOM 0 HG3 GLU A 77 1.490 -1.527 11.180 1.00 0.00 H new ATOM 445 N GLY A 78 -2.223 -1.683 8.143 1.00 0.00 N ATOM 446 CA GLY A 78 -3.513 -1.010 7.895 1.00 0.00 C ATOM 447 C GLY A 78 -3.843 -1.015 6.403 1.00 0.00 C ATOM 448 O GLY A 78 -3.109 -1.557 5.554 1.00 0.00 O ATOM 0 H GLY A 78 -2.208 -2.703 8.139 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.305 -1.513 8.450 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.470 0.016 8.260 1.00 0.00 H new ATOM 452 N LYS A 79 -5.027 -0.491 6.142 1.00 0.00 N ATOM 453 CA LYS A 79 -5.428 -0.442 4.715 1.00 0.00 C ATOM 454 C LYS A 79 -4.432 0.330 3.917 1.00 0.00 C ATOM 455 O LYS A 79 -3.714 -0.212 3.068 1.00 0.00 O ATOM 456 CB LYS A 79 -6.801 0.213 4.608 1.00 0.00 C ATOM 457 CG LYS A 79 -7.322 0.196 3.155 1.00 0.00 C ATOM 458 CD LYS A 79 -8.708 0.832 3.121 1.00 0.00 C ATOM 459 CE LYS A 79 -9.266 0.841 1.695 1.00 0.00 C ATOM 460 NZ LYS A 79 -8.436 1.763 0.833 1.00 0.00 N ATOM 0 H LYS A 79 -5.691 -0.118 6.821 1.00 0.00 H new ATOM 0 HA LYS A 79 -5.470 -1.457 4.319 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -7.506 -0.309 5.255 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.744 1.242 4.963 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -6.640 0.742 2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -7.367 -0.827 2.782 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -9.382 0.281 3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -8.655 1.852 3.502 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -9.254 -0.168 1.283 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -10.305 1.170 1.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -8.948 1.969 -0.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -8.257 2.650 1.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -7.530 1.305 0.607 1.00 0.00 H new ATOM 474 N ASN A 80 -4.342 1.578 4.269 1.00 0.00 N ATOM 475 CA ASN A 80 -3.344 2.373 3.566 1.00 0.00 C ATOM 476 C ASN A 80 -1.977 2.110 4.113 1.00 0.00 C ATOM 477 O ASN A 80 -0.968 2.538 3.537 1.00 0.00 O ATOM 478 CB ASN A 80 -3.628 3.802 3.876 1.00 0.00 C ATOM 479 CG ASN A 80 -4.633 4.352 2.949 1.00 0.00 C ATOM 480 OD1 ASN A 80 -5.246 3.661 2.110 1.00 0.00 O ATOM 481 ND2 ASN A 80 -4.606 5.627 2.934 1.00 0.00 N ATOM 0 H ASN A 80 -4.895 2.053 4.982 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.382 2.134 2.503 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.986 3.891 4.902 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.708 4.383 3.808 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -5.105 6.139 2.206 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -4.086 6.135 3.650 1.00 0.00 H new ATOM 488 N CYS A 81 -1.961 1.611 5.313 1.00 0.00 N ATOM 489 CA CYS A 81 -0.659 1.583 5.999 1.00 0.00 C ATOM 490 C CYS A 81 -0.556 2.844 6.847 1.00 0.00 C ATOM 491 O CYS A 81 0.543 3.294 7.188 1.00 0.00 O ATOM 492 CB CYS A 81 0.487 1.596 4.985 1.00 0.00 C ATOM 493 SG CYS A 81 0.337 0.429 3.625 1.00 0.00 S ATOM 0 H CYS A 81 -2.759 1.237 5.826 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.587 0.679 6.604 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.569 2.601 4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.418 1.392 5.514 1.00 0.00 H new ATOM 0 HG CYS A 81 0.634 -0.765 4.043 1.00 0.00 H new ATOM 498 N GLU A 82 -1.748 3.337 7.238 1.00 0.00 N ATOM 499 CA GLU A 82 -1.736 4.589 7.979 1.00 0.00 C ATOM 500 C GLU A 82 -0.969 4.374 9.367 1.00 0.00 C ATOM 501 O GLU A 82 -0.537 5.349 9.990 1.00 0.00 O ATOM 502 CB GLU A 82 -3.179 4.964 8.298 1.00 0.00 C ATOM 503 CG GLU A 82 -3.255 6.225 9.138 1.00 0.00 C ATOM 504 CD GLU A 82 -2.693 7.445 8.359 1.00 0.00 C ATOM 505 OE1 GLU A 82 -3.482 7.998 7.608 1.00 0.00 O ATOM 506 OE2 GLU A 82 -1.480 7.700 8.529 1.00 0.00 O ATOM 0 H GLU A 82 -2.661 2.917 7.065 1.00 0.00 H new ATOM 0 HA GLU A 82 -1.244 5.364 7.392 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.731 5.111 7.370 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.660 4.143 8.829 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -4.290 6.415 9.422 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.691 6.087 10.061 1.00 0.00 H new ATOM 513 N PHE A 83 -0.862 3.116 9.786 1.00 0.00 N ATOM 514 CA PHE A 83 -0.277 2.926 11.134 1.00 0.00 C ATOM 515 C PHE A 83 1.258 3.069 11.089 1.00 0.00 C ATOM 516 O PHE A 83 1.863 3.108 10.020 1.00 0.00 O ATOM 517 CB PHE A 83 -0.557 1.493 11.621 1.00 0.00 C ATOM 518 CG PHE A 83 -1.930 1.414 12.225 1.00 0.00 C ATOM 519 CD1 PHE A 83 -2.207 1.959 13.496 1.00 0.00 C ATOM 520 CD2 PHE A 83 -2.991 0.858 11.520 1.00 0.00 C ATOM 521 CE1 PHE A 83 -3.478 1.938 14.031 1.00 0.00 C ATOM 522 CE2 PHE A 83 -4.250 0.766 12.076 1.00 0.00 C ATOM 523 CZ PHE A 83 -4.509 1.331 13.336 1.00 0.00 C ATOM 0 H PHE A 83 -1.139 2.276 9.278 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.719 3.675 11.791 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.477 0.795 10.788 1.00 0.00 H new ATOM 0 HB3 PHE A 83 0.191 1.198 12.357 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -1.404 2.404 14.065 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -2.827 0.491 10.518 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -3.668 2.395 14.991 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -5.039 0.258 11.541 1.00 0.00 H new ATOM 0 HZ PHE A 83 -5.503 1.292 13.758 1.00 0.00 H new ATOM 533 N SER A 84 1.854 2.990 12.281 1.00 0.00 N ATOM 534 CA SER A 84 3.325 2.941 12.268 1.00 0.00 C ATOM 535 C SER A 84 3.773 1.840 13.212 1.00 0.00 C ATOM 536 O SER A 84 4.895 1.848 13.711 1.00 0.00 O ATOM 537 CB SER A 84 3.867 4.257 12.792 1.00 0.00 C ATOM 538 OG SER A 84 3.394 4.434 14.120 1.00 0.00 O ATOM 0 H SER A 84 1.397 2.960 13.192 1.00 0.00 H new ATOM 0 HA SER A 84 3.685 2.759 11.255 1.00 0.00 H new ATOM 0 HB2 SER A 84 4.957 4.254 12.774 1.00 0.00 H new ATOM 0 HB3 SER A 84 3.540 5.082 12.159 1.00 0.00 H new ATOM 0 HG SER A 84 3.735 5.280 14.479 1.00 0.00 H new ATOM 544 N THR A 85 2.916 0.837 13.362 1.00 0.00 N ATOM 545 CA THR A 85 3.234 -0.202 14.410 1.00 0.00 C ATOM 546 C THR A 85 3.628 0.455 15.739 1.00 0.00 C ATOM 547 O THR A 85 3.950 -0.224 16.724 1.00 0.00 O ATOM 548 CB THR A 85 4.418 -1.082 13.912 1.00 0.00 C ATOM 549 OG1 THR A 85 5.529 -0.218 13.900 1.00 0.00 O ATOM 550 CG2 THR A 85 4.094 -1.597 12.560 1.00 0.00 C ATOM 0 H THR A 85 2.055 0.698 12.833 1.00 0.00 H new ATOM 0 HA THR A 85 2.344 -0.810 14.573 1.00 0.00 H new ATOM 0 HB THR A 85 4.616 -1.951 14.540 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.246 0.682 14.164 1.00 0.00 H new ATOM 0 HG21 THR A 85 4.916 -2.215 12.200 1.00 0.00 H new ATOM 0 HG22 THR A 85 3.184 -2.195 12.607 1.00 0.00 H new ATOM 0 HG23 THR A 85 3.944 -0.760 11.878 1.00 0.00 H new ATOM 558 N ARG A 86 3.514 1.777 15.768 1.00 0.00 N ATOM 559 CA ARG A 86 3.800 2.463 17.040 1.00 0.00 C ATOM 560 C ARG A 86 5.194 1.974 17.578 1.00 0.00 C ATOM 561 O ARG A 86 5.228 1.472 18.708 1.00 0.00 O ATOM 562 CB ARG A 86 2.690 2.143 18.059 1.00 0.00 C ATOM 563 CG ARG A 86 2.767 3.028 19.280 1.00 0.00 C ATOM 564 CD ARG A 86 2.341 4.451 18.951 1.00 0.00 C ATOM 565 NE ARG A 86 2.295 5.256 20.146 1.00 0.00 N ATOM 566 CZ ARG A 86 1.620 6.409 20.260 1.00 0.00 C ATOM 567 NH1 ARG A 86 0.999 6.895 19.178 1.00 0.00 N ATOM 568 NH2 ARG A 86 1.536 7.040 21.402 1.00 0.00 N ATOM 569 OXT ARG A 86 6.166 2.176 16.830 1.00 0.00 O ATOM 0 H ARG A 86 3.244 2.372 14.985 1.00 0.00 H new ATOM 0 HA ARG A 86 3.831 3.542 16.886 1.00 0.00 H new ATOM 0 HB2 ARG A 86 1.716 2.265 17.584 1.00 0.00 H new ATOM 0 HB3 ARG A 86 2.768 1.099 18.363 1.00 0.00 H new ATOM 0 HG2 ARG A 86 2.127 2.626 20.066 1.00 0.00 H new ATOM 0 HG3 ARG A 86 3.786 3.030 19.668 1.00 0.00 H new ATOM 0 HD2 ARG A 86 3.039 4.889 18.237 1.00 0.00 H new ATOM 0 HD3 ARG A 86 1.361 4.442 18.474 1.00 0.00 H new ATOM 0 HE ARG A 86 2.812 4.926 20.961 1.00 0.00 H new ATOM 0 HH11 ARG A 86 1.046 6.390 18.293 1.00 0.00 H new ATOM 0 HH12 ARG A 86 0.479 7.770 19.239 1.00 0.00 H new ATOM 0 HH21 ARG A 86 1.990 6.657 22.231 1.00 0.00 H new ATOM 0 HH22 ARG A 86 1.017 7.916 21.464 1.00 0.00 H new