USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 57 CYS SG : rot -174:sc= -2.77! USER MOD Set 1.2: A 60 CYS SG : rot 180:sc= -1.06 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -2.15 K(o=-13,f=-17) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -6.57! C(o=-13!,f=-18!) USER MOD Single : A 54 CYS SG : rot -2:sc= -0.611 USER MOD Single : A 56 ASN : amide:sc= 0.359 K(o=0.36,f=-4!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0807 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -0.841 X(o=-0.84,f=-0.42) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 43.426 -5.987 1.133 1.00 0.00 N ATOM 69 CA LEU A 53 44.054 -6.687 0.017 1.00 0.00 C ATOM 70 C LEU A 53 45.084 -5.801 -0.684 1.00 0.00 C ATOM 71 O LEU A 53 45.462 -6.063 -1.825 1.00 0.00 O ATOM 72 CB LEU A 53 42.990 -7.143 -0.987 1.00 0.00 C ATOM 73 CG LEU A 53 43.143 -8.584 -1.482 1.00 0.00 C ATOM 74 CD1 LEU A 53 42.005 -9.451 -0.968 1.00 0.00 C ATOM 75 CD2 LEU A 53 43.199 -8.624 -3.002 1.00 0.00 C ATOM 0 HA LEU A 53 44.571 -7.560 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 53 42.008 -7.035 -0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 53 43.014 -6.475 -1.848 1.00 0.00 H new ATOM 0 HG LEU A 53 44.080 -8.982 -1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 53 42.132 -10.471 -1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.011 -9.450 0.122 1.00 0.00 H new ATOM 0 HD13 LEU A 53 41.055 -9.054 -1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 53 43.308 -9.656 -3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 53 42.279 -8.206 -3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 53 44.050 -8.039 -3.350 1.00 0.00 H new ATOM 87 N CYS A 54 45.535 -4.756 0.007 1.00 0.00 N ATOM 88 CA CYS A 54 46.520 -3.838 -0.555 1.00 0.00 C ATOM 89 C CYS A 54 47.338 -3.177 0.552 1.00 0.00 C ATOM 90 O CYS A 54 46.928 -3.155 1.712 1.00 0.00 O ATOM 91 CB CYS A 54 45.828 -2.763 -1.397 1.00 0.00 C ATOM 92 SG CYS A 54 44.931 -3.404 -2.830 1.00 0.00 S ATOM 0 H CYS A 54 45.234 -4.525 0.954 1.00 0.00 H new ATOM 0 HA CYS A 54 47.192 -4.413 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 54 45.132 -2.214 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 54 46.577 -2.050 -1.741 1.00 0.00 H new ATOM 0 HG CYS A 54 45.079 -4.694 -2.893 1.00 0.00 H new ATOM 98 N PHE A 55 48.495 -2.638 0.182 1.00 0.00 N ATOM 99 CA PHE A 55 49.370 -1.972 1.139 1.00 0.00 C ATOM 100 C PHE A 55 49.631 -0.531 0.716 1.00 0.00 C ATOM 101 O PHE A 55 50.016 -0.269 -0.423 1.00 0.00 O ATOM 102 CB PHE A 55 50.695 -2.728 1.264 1.00 0.00 C ATOM 103 CG PHE A 55 50.551 -4.092 1.878 1.00 0.00 C ATOM 104 CD1 PHE A 55 50.026 -4.240 3.152 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.941 -5.224 1.182 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.893 -5.492 3.720 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.812 -6.480 1.743 1.00 0.00 C ATOM 108 CZ PHE A 55 50.286 -6.614 3.014 1.00 0.00 C ATOM 0 H PHE A 55 48.848 -2.650 -0.775 1.00 0.00 H new ATOM 0 HA PHE A 55 48.873 -1.966 2.109 1.00 0.00 H new ATOM 0 HB2 PHE A 55 51.141 -2.829 0.275 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.385 -2.138 1.867 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.717 -3.366 3.707 1.00 0.00 H new ATOM 0 HD2 PHE A 55 51.351 -5.124 0.188 1.00 0.00 H new ATOM 0 HE1 PHE A 55 49.483 -5.594 4.714 1.00 0.00 H new ATOM 0 HE2 PHE A 55 51.121 -7.355 1.190 1.00 0.00 H new ATOM 0 HZ PHE A 55 50.182 -7.594 3.455 1.00 0.00 H new ATOM 118 N ASN A 56 49.418 0.402 1.639 1.00 0.00 N ATOM 119 CA ASN A 56 49.628 1.817 1.355 1.00 0.00 C ATOM 120 C ASN A 56 50.785 2.376 2.175 1.00 0.00 C ATOM 121 O ASN A 56 50.884 2.129 3.377 1.00 0.00 O ATOM 122 CB ASN A 56 48.353 2.614 1.638 1.00 0.00 C ATOM 123 CG ASN A 56 47.716 2.244 2.962 1.00 0.00 C ATOM 124 OD1 ASN A 56 48.307 1.528 3.771 1.00 0.00 O ATOM 125 ND2 ASN A 56 46.503 2.732 3.189 1.00 0.00 N ATOM 0 H ASN A 56 49.101 0.204 2.588 1.00 0.00 H new ATOM 0 HA ASN A 56 49.879 1.912 0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.587 3.679 1.636 1.00 0.00 H new ATOM 0 HB3 ASN A 56 47.637 2.444 0.834 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.022 2.518 4.063 1.00 0.00 H new ATOM 0 HD22 ASN A 56 46.051 3.321 2.490 1.00 0.00 H new ATOM 132 N CYS A 57 51.655 3.133 1.516 1.00 0.00 N ATOM 133 CA CYS A 57 52.805 3.732 2.181 1.00 0.00 C ATOM 134 C CYS A 57 52.371 4.909 3.052 1.00 0.00 C ATOM 135 O CYS A 57 51.868 5.912 2.547 1.00 0.00 O ATOM 136 CB CYS A 57 53.834 4.203 1.148 1.00 0.00 C ATOM 137 SG CYS A 57 55.250 5.099 1.864 1.00 0.00 S ATOM 0 H CYS A 57 51.585 3.346 0.521 1.00 0.00 H new ATOM 0 HA CYS A 57 53.262 2.974 2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.205 3.337 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.337 4.849 0.424 1.00 0.00 H new ATOM 0 HG CYS A 57 55.999 5.563 0.908 1.00 0.00 H new ATOM 142 N PRO A 58 52.562 4.807 4.380 1.00 0.00 N ATOM 143 CA PRO A 58 52.186 5.872 5.311 1.00 0.00 C ATOM 144 C PRO A 58 53.169 7.041 5.293 1.00 0.00 C ATOM 145 O PRO A 58 52.891 8.100 5.854 1.00 0.00 O ATOM 146 CB PRO A 58 52.216 5.172 6.667 1.00 0.00 C ATOM 147 CG PRO A 58 53.237 4.101 6.512 1.00 0.00 C ATOM 148 CD PRO A 58 53.156 3.649 5.078 1.00 0.00 C ATOM 0 HA PRO A 58 51.222 6.313 5.059 1.00 0.00 H new ATOM 0 HB2 PRO A 58 52.485 5.864 7.465 1.00 0.00 H new ATOM 0 HB3 PRO A 58 51.241 4.757 6.921 1.00 0.00 H new ATOM 0 HG2 PRO A 58 54.233 4.476 6.746 1.00 0.00 H new ATOM 0 HG3 PRO A 58 53.039 3.273 7.193 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.140 3.403 4.679 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.537 2.758 4.973 1.00 0.00 H new ATOM 156 N ILE A 59 54.321 6.843 4.655 1.00 0.00 N ATOM 157 CA ILE A 59 55.334 7.888 4.584 1.00 0.00 C ATOM 158 C ILE A 59 54.958 8.967 3.571 1.00 0.00 C ATOM 159 O ILE A 59 54.931 10.151 3.907 1.00 0.00 O ATOM 160 CB ILE A 59 56.717 7.312 4.224 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.082 6.169 5.177 1.00 0.00 C ATOM 162 CG2 ILE A 59 57.774 8.406 4.271 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.319 4.849 4.476 1.00 0.00 C ATOM 0 H ILE A 59 54.573 5.974 4.184 1.00 0.00 H new ATOM 0 HA ILE A 59 55.385 8.337 5.576 1.00 0.00 H new ATOM 0 HB ILE A 59 56.677 6.915 3.210 1.00 0.00 H new ATOM 0 HG12 ILE A 59 57.979 6.442 5.732 1.00 0.00 H new ATOM 0 HG13 ILE A 59 56.281 6.045 5.906 1.00 0.00 H new ATOM 0 HG21 ILE A 59 58.746 7.984 4.014 1.00 0.00 H new ATOM 0 HG22 ILE A 59 57.519 9.189 3.558 1.00 0.00 H new ATOM 0 HG23 ILE A 59 57.816 8.829 5.275 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.573 4.086 5.212 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.415 4.553 3.943 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.140 4.956 3.767 1.00 0.00 H new ATOM 175 N CYS A 60 54.664 8.567 2.334 1.00 0.00 N ATOM 176 CA CYS A 60 54.292 9.538 1.307 1.00 0.00 C ATOM 177 C CYS A 60 52.835 9.381 0.875 1.00 0.00 C ATOM 178 O CYS A 60 52.089 10.360 0.857 1.00 0.00 O ATOM 179 CB CYS A 60 55.235 9.454 0.100 1.00 0.00 C ATOM 180 SG CYS A 60 55.065 7.948 -0.907 1.00 0.00 S ATOM 0 H CYS A 60 54.676 7.596 2.023 1.00 0.00 H new ATOM 0 HA CYS A 60 54.394 10.529 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.062 10.321 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 60 56.263 9.520 0.456 1.00 0.00 H new ATOM 0 HG CYS A 60 55.908 7.989 -1.895 1.00 0.00 H new ATOM 185 N ASP A 61 52.434 8.153 0.543 1.00 0.00 N ATOM 186 CA ASP A 61 51.055 7.854 0.119 1.00 0.00 C ATOM 187 C ASP A 61 51.017 6.637 -0.800 1.00 0.00 C ATOM 188 O ASP A 61 50.091 5.828 -0.732 1.00 0.00 O ATOM 189 CB ASP A 61 50.412 9.044 -0.606 1.00 0.00 C ATOM 190 CG ASP A 61 51.320 9.642 -1.664 1.00 0.00 C ATOM 191 OD1 ASP A 61 51.679 8.919 -2.615 1.00 0.00 O ATOM 192 OD2 ASP A 61 51.668 10.835 -1.541 1.00 0.00 O ATOM 0 H ASP A 61 53.048 7.338 0.558 1.00 0.00 H new ATOM 0 HA ASP A 61 50.488 7.646 1.026 1.00 0.00 H new ATOM 0 HB2 ASP A 61 49.481 8.721 -1.072 1.00 0.00 H new ATOM 0 HB3 ASP A 61 50.154 9.812 0.123 1.00 0.00 H new ATOM 197 N LYS A 62 52.023 6.531 -1.668 1.00 0.00 N ATOM 198 CA LYS A 62 52.129 5.429 -2.633 1.00 0.00 C ATOM 199 C LYS A 62 51.494 4.141 -2.107 1.00 0.00 C ATOM 200 O LYS A 62 51.775 3.709 -0.990 1.00 0.00 O ATOM 201 CB LYS A 62 53.600 5.178 -2.981 1.00 0.00 C ATOM 202 CG LYS A 62 53.940 5.480 -4.431 1.00 0.00 C ATOM 203 CD LYS A 62 53.327 4.457 -5.372 1.00 0.00 C ATOM 204 CE LYS A 62 54.078 4.392 -6.691 1.00 0.00 C ATOM 205 NZ LYS A 62 53.638 3.239 -7.524 1.00 0.00 N ATOM 0 H LYS A 62 52.788 7.204 -1.725 1.00 0.00 H new ATOM 0 HA LYS A 62 51.582 5.725 -3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 62 54.228 5.790 -2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 62 53.843 4.137 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.580 6.476 -4.690 1.00 0.00 H new ATOM 0 HG3 LYS A 62 55.023 5.489 -4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 62 53.335 3.475 -4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 62 52.284 4.712 -5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 62 53.923 5.319 -7.243 1.00 0.00 H new ATOM 0 HE3 LYS A 62 55.147 4.312 -6.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 54.174 3.230 -8.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 53.809 2.352 -7.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 52.623 3.328 -7.732 1.00 0.00 H new ATOM 219 N ILE A 63 50.633 3.537 -2.922 1.00 0.00 N ATOM 220 CA ILE A 63 49.952 2.303 -2.541 1.00 0.00 C ATOM 221 C ILE A 63 50.222 1.187 -3.546 1.00 0.00 C ATOM 222 O ILE A 63 50.616 1.442 -4.684 1.00 0.00 O ATOM 223 CB ILE A 63 48.429 2.515 -2.426 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.122 3.810 -1.670 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.777 1.327 -1.735 1.00 0.00 C ATOM 226 CD1 ILE A 63 46.683 4.258 -1.801 1.00 0.00 C ATOM 0 H ILE A 63 50.390 3.882 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 63 50.349 2.014 -1.568 1.00 0.00 H new ATOM 0 HB ILE A 63 48.016 2.598 -3.431 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.356 3.670 -0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 63 48.775 4.601 -2.039 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.702 1.493 -1.662 1.00 0.00 H new ATOM 0 HG22 ILE A 63 47.966 0.422 -2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.195 1.213 -0.735 1.00 0.00 H new ATOM 0 HD11 ILE A 63 46.537 5.181 -1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 63 46.450 4.431 -2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 63 46.024 3.485 -1.405 1.00 0.00 H new ATOM 238 N PHE A 64 50.005 -0.052 -3.115 1.00 0.00 N ATOM 239 CA PHE A 64 50.221 -1.214 -3.972 1.00 0.00 C ATOM 240 C PHE A 64 49.276 -2.347 -3.578 1.00 0.00 C ATOM 241 O PHE A 64 48.670 -2.312 -2.508 1.00 0.00 O ATOM 242 CB PHE A 64 51.676 -1.693 -3.881 1.00 0.00 C ATOM 243 CG PHE A 64 52.650 -0.627 -3.460 1.00 0.00 C ATOM 244 CD1 PHE A 64 52.669 -0.163 -2.155 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.548 -0.092 -4.371 1.00 0.00 C ATOM 246 CE1 PHE A 64 53.565 0.815 -1.765 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.446 0.886 -3.987 1.00 0.00 C ATOM 248 CZ PHE A 64 54.454 1.339 -2.682 1.00 0.00 C ATOM 0 H PHE A 64 49.679 -0.278 -2.175 1.00 0.00 H new ATOM 0 HA PHE A 64 50.015 -0.920 -5.001 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.731 -2.520 -3.173 1.00 0.00 H new ATOM 0 HB3 PHE A 64 51.980 -2.084 -4.852 1.00 0.00 H new ATOM 0 HD1 PHE A 64 51.976 -0.570 -1.434 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.546 -0.443 -5.392 1.00 0.00 H new ATOM 0 HE1 PHE A 64 53.569 1.169 -0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.140 1.295 -4.706 1.00 0.00 H new ATOM 0 HZ PHE A 64 55.155 2.103 -2.379 1.00 0.00 H new ATOM 258 N PRO A 65 49.134 -3.372 -4.437 1.00 0.00 N ATOM 259 CA PRO A 65 48.253 -4.511 -4.159 1.00 0.00 C ATOM 260 C PRO A 65 48.806 -5.416 -3.063 1.00 0.00 C ATOM 261 O PRO A 65 49.982 -5.329 -2.709 1.00 0.00 O ATOM 262 CB PRO A 65 48.204 -5.255 -5.494 1.00 0.00 C ATOM 263 CG PRO A 65 49.487 -4.909 -6.166 1.00 0.00 C ATOM 264 CD PRO A 65 49.815 -3.503 -5.739 1.00 0.00 C ATOM 0 HA PRO A 65 47.275 -4.193 -3.798 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.113 -6.331 -5.345 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.347 -4.942 -6.091 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.278 -5.600 -5.875 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.390 -4.975 -7.250 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.891 -3.352 -5.647 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.451 -2.770 -6.458 1.00 0.00 H new ATOM 272 N ALA A 66 47.951 -6.279 -2.527 1.00 0.00 N ATOM 273 CA ALA A 66 48.354 -7.195 -1.468 1.00 0.00 C ATOM 274 C ALA A 66 49.503 -8.093 -1.921 1.00 0.00 C ATOM 275 O ALA A 66 50.345 -8.491 -1.117 1.00 0.00 O ATOM 276 CB ALA A 66 47.170 -8.037 -1.019 1.00 0.00 C ATOM 0 H ALA A 66 46.974 -6.363 -2.809 1.00 0.00 H new ATOM 0 HA ALA A 66 48.705 -6.601 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 66 47.486 -8.717 -0.228 1.00 0.00 H new ATOM 0 HB2 ALA A 66 46.381 -7.385 -0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.793 -8.614 -1.863 1.00 0.00 H new ATOM 282 N THR A 67 49.529 -8.406 -3.212 1.00 0.00 N ATOM 283 CA THR A 67 50.574 -9.254 -3.773 1.00 0.00 C ATOM 284 C THR A 67 51.867 -8.470 -3.983 1.00 0.00 C ATOM 285 O THR A 67 52.890 -9.035 -4.368 1.00 0.00 O ATOM 286 CB THR A 67 50.111 -9.858 -5.099 1.00 0.00 C ATOM 287 OG1 THR A 67 49.166 -9.012 -5.732 1.00 0.00 O ATOM 288 CG2 THR A 67 49.475 -11.223 -4.945 1.00 0.00 C ATOM 0 H THR A 67 48.838 -8.085 -3.890 1.00 0.00 H new ATOM 0 HA THR A 67 50.772 -10.056 -3.062 1.00 0.00 H new ATOM 0 HB THR A 67 51.014 -9.962 -5.701 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.883 -9.414 -6.580 1.00 0.00 H new ATOM 0 HG21 THR A 67 49.169 -11.594 -5.923 1.00 0.00 H new ATOM 0 HG22 THR A 67 50.195 -11.912 -4.504 1.00 0.00 H new ATOM 0 HG23 THR A 67 48.602 -11.147 -4.297 1.00 0.00 H new ATOM 296 N GLU A 68 51.817 -7.163 -3.732 1.00 0.00 N ATOM 297 CA GLU A 68 52.985 -6.313 -3.900 1.00 0.00 C ATOM 298 C GLU A 68 53.680 -6.072 -2.563 1.00 0.00 C ATOM 299 O GLU A 68 54.292 -5.025 -2.348 1.00 0.00 O ATOM 300 CB GLU A 68 52.583 -4.979 -4.535 1.00 0.00 C ATOM 301 CG GLU A 68 52.911 -4.889 -6.016 1.00 0.00 C ATOM 302 CD GLU A 68 53.372 -3.505 -6.430 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.956 -2.798 -5.584 1.00 0.00 O ATOM 304 OE2 GLU A 68 53.148 -3.130 -7.600 1.00 0.00 O ATOM 0 H GLU A 68 50.981 -6.674 -3.413 1.00 0.00 H new ATOM 0 HA GLU A 68 53.685 -6.823 -4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.512 -4.829 -4.398 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.088 -4.169 -4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.689 -5.614 -6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 68 52.030 -5.163 -6.596 1.00 0.00 H new ATOM 311 N LYS A 69 53.581 -7.047 -1.664 1.00 0.00 N ATOM 312 CA LYS A 69 54.201 -6.940 -0.349 1.00 0.00 C ATOM 313 C LYS A 69 55.707 -6.735 -0.472 1.00 0.00 C ATOM 314 O LYS A 69 56.331 -6.107 0.383 1.00 0.00 O ATOM 315 CB LYS A 69 53.913 -8.195 0.479 1.00 0.00 C ATOM 316 CG LYS A 69 54.366 -8.086 1.925 1.00 0.00 C ATOM 317 CD LYS A 69 55.776 -8.625 2.108 1.00 0.00 C ATOM 318 CE LYS A 69 56.520 -7.876 3.202 1.00 0.00 C ATOM 319 NZ LYS A 69 56.251 -8.449 4.550 1.00 0.00 N ATOM 0 H LYS A 69 53.077 -7.920 -1.823 1.00 0.00 H new ATOM 0 HA LYS A 69 53.774 -6.073 0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 69 52.842 -8.397 0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 69 54.408 -9.048 0.015 1.00 0.00 H new ATOM 0 HG2 LYS A 69 54.330 -7.044 2.241 1.00 0.00 H new ATOM 0 HG3 LYS A 69 53.678 -8.638 2.566 1.00 0.00 H new ATOM 0 HD2 LYS A 69 55.732 -9.685 2.356 1.00 0.00 H new ATOM 0 HD3 LYS A 69 56.324 -8.540 1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 69 57.591 -7.909 3.001 1.00 0.00 H new ATOM 0 HE3 LYS A 69 56.225 -6.827 3.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 56.777 -7.910 5.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 55.233 -8.395 4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 56.556 -9.443 4.572 1.00 0.00 H new ATOM 333 N GLN A 70 56.286 -7.268 -1.543 1.00 0.00 N ATOM 334 CA GLN A 70 57.720 -7.141 -1.778 1.00 0.00 C ATOM 335 C GLN A 70 58.092 -5.692 -2.065 1.00 0.00 C ATOM 336 O GLN A 70 59.009 -5.138 -1.457 1.00 0.00 O ATOM 337 CB GLN A 70 58.149 -8.036 -2.943 1.00 0.00 C ATOM 338 CG GLN A 70 59.415 -8.830 -2.666 1.00 0.00 C ATOM 339 CD GLN A 70 59.197 -9.943 -1.660 1.00 0.00 C ATOM 340 OE1 GLN A 70 58.466 -10.898 -1.923 1.00 0.00 O ATOM 341 NE2 GLN A 70 59.833 -9.825 -0.500 1.00 0.00 N ATOM 0 H GLN A 70 55.785 -7.791 -2.261 1.00 0.00 H new ATOM 0 HA GLN A 70 58.244 -7.460 -0.877 1.00 0.00 H new ATOM 0 HB2 GLN A 70 57.340 -8.728 -3.176 1.00 0.00 H new ATOM 0 HB3 GLN A 70 58.304 -7.418 -3.827 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.784 -9.256 -3.599 1.00 0.00 H new ATOM 0 HG3 GLN A 70 60.188 -8.157 -2.295 1.00 0.00 H new ATOM 0 HE21 GLN A 70 60.429 -9.016 -0.325 1.00 0.00 H new ATOM 0 HE22 GLN A 70 59.725 -10.543 0.216 1.00 0.00 H new ATOM 350 N ILE A 71 57.369 -5.084 -2.994 1.00 0.00 N ATOM 351 CA ILE A 71 57.609 -3.697 -3.369 1.00 0.00 C ATOM 352 C ILE A 71 57.198 -2.751 -2.246 1.00 0.00 C ATOM 353 O ILE A 71 57.783 -1.683 -2.076 1.00 0.00 O ATOM 354 CB ILE A 71 56.846 -3.322 -4.656 1.00 0.00 C ATOM 355 CG1 ILE A 71 57.168 -4.317 -5.773 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.190 -1.903 -5.089 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.154 -5.433 -5.899 1.00 0.00 C ATOM 0 H ILE A 71 56.608 -5.531 -3.504 1.00 0.00 H new ATOM 0 HA ILE A 71 58.679 -3.595 -3.553 1.00 0.00 H new ATOM 0 HB ILE A 71 55.777 -3.366 -4.449 1.00 0.00 H new ATOM 0 HG12 ILE A 71 57.226 -3.781 -6.720 1.00 0.00 H new ATOM 0 HG13 ILE A 71 58.152 -4.750 -5.591 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.642 -1.657 -5.999 1.00 0.00 H new ATOM 0 HG22 ILE A 71 56.914 -1.205 -4.299 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.261 -1.830 -5.280 1.00 0.00 H new ATOM 0 HD11 ILE A 71 56.446 -6.100 -6.710 1.00 0.00 H new ATOM 0 HD12 ILE A 71 56.112 -5.994 -4.965 1.00 0.00 H new ATOM 0 HD13 ILE A 71 55.172 -5.010 -6.112 1.00 0.00 H new ATOM 369 N PHE A 72 56.187 -3.151 -1.482 1.00 0.00 N ATOM 370 CA PHE A 72 55.696 -2.340 -0.373 1.00 0.00 C ATOM 371 C PHE A 72 56.762 -2.188 0.709 1.00 0.00 C ATOM 372 O PHE A 72 56.963 -1.099 1.251 1.00 0.00 O ATOM 373 CB PHE A 72 54.433 -2.970 0.221 1.00 0.00 C ATOM 374 CG PHE A 72 53.898 -2.238 1.420 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.668 -0.872 1.369 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.625 -2.916 2.597 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.176 -0.197 2.470 1.00 0.00 C ATOM 378 CE2 PHE A 72 53.132 -2.246 3.701 1.00 0.00 C ATOM 379 CZ PHE A 72 52.908 -0.885 3.637 1.00 0.00 C ATOM 0 H PHE A 72 55.691 -4.033 -1.610 1.00 0.00 H new ATOM 0 HA PHE A 72 55.456 -1.349 -0.758 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.660 -3.005 -0.547 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.650 -4.000 0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.876 -0.329 0.459 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.799 -3.980 2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.001 0.867 2.418 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.922 -2.786 4.612 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.524 -0.359 4.499 1.00 0.00 H new ATOM 389 N GLU A 73 57.448 -3.285 1.010 1.00 0.00 N ATOM 390 CA GLU A 73 58.495 -3.276 2.018 1.00 0.00 C ATOM 391 C GLU A 73 59.722 -2.556 1.488 1.00 0.00 C ATOM 392 O GLU A 73 60.426 -1.872 2.229 1.00 0.00 O ATOM 393 CB GLU A 73 58.857 -4.705 2.426 1.00 0.00 C ATOM 394 CG GLU A 73 59.371 -5.554 1.276 1.00 0.00 C ATOM 395 CD GLU A 73 60.019 -6.842 1.746 1.00 0.00 C ATOM 396 OE1 GLU A 73 60.927 -6.771 2.600 1.00 0.00 O ATOM 397 OE2 GLU A 73 59.619 -7.920 1.260 1.00 0.00 O ATOM 0 H GLU A 73 57.296 -4.192 0.568 1.00 0.00 H new ATOM 0 HA GLU A 73 58.127 -2.748 2.898 1.00 0.00 H new ATOM 0 HB2 GLU A 73 59.616 -4.670 3.208 1.00 0.00 H new ATOM 0 HB3 GLU A 73 57.978 -5.185 2.856 1.00 0.00 H new ATOM 0 HG2 GLU A 73 58.544 -5.791 0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 73 60.094 -4.978 0.699 1.00 0.00 H new ATOM 404 N ASP A 74 59.966 -2.709 0.192 1.00 0.00 N ATOM 405 CA ASP A 74 61.101 -2.067 -0.444 1.00 0.00 C ATOM 406 C ASP A 74 60.877 -0.561 -0.525 1.00 0.00 C ATOM 407 O ASP A 74 61.786 0.234 -0.274 1.00 0.00 O ATOM 408 CB ASP A 74 61.332 -2.644 -1.843 1.00 0.00 C ATOM 409 CG ASP A 74 62.459 -3.658 -1.870 1.00 0.00 C ATOM 410 OD1 ASP A 74 63.519 -3.384 -1.268 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.283 -4.726 -2.493 1.00 0.00 O ATOM 0 H ASP A 74 59.392 -3.272 -0.435 1.00 0.00 H new ATOM 0 HA ASP A 74 61.989 -2.259 0.159 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.414 -3.115 -2.195 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.560 -1.833 -2.535 1.00 0.00 H new ATOM 416 N HIS A 75 59.651 -0.179 -0.866 1.00 0.00 N ATOM 417 CA HIS A 75 59.292 1.227 -0.972 1.00 0.00 C ATOM 418 C HIS A 75 59.547 1.940 0.347 1.00 0.00 C ATOM 419 O HIS A 75 60.277 2.930 0.399 1.00 0.00 O ATOM 420 CB HIS A 75 57.826 1.374 -1.379 1.00 0.00 C ATOM 421 CG HIS A 75 57.380 2.797 -1.471 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.023 3.420 -2.648 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.250 3.733 -0.498 1.00 0.00 C ATOM 424 CE1 HIS A 75 56.698 4.686 -2.358 1.00 0.00 C ATOM 425 NE2 HIS A 75 56.821 4.919 -1.068 1.00 0.00 N ATOM 0 H HIS A 75 58.890 -0.825 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 75 59.914 1.685 -1.741 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.673 0.889 -2.343 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.201 0.850 -0.656 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.009 2.993 -3.574 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.449 3.578 0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 75 56.378 5.418 -3.085 1.00 0.00 H new ATOM 433 N VAL A 76 58.960 1.415 1.415 1.00 0.00 N ATOM 434 CA VAL A 76 59.146 1.990 2.742 1.00 0.00 C ATOM 435 C VAL A 76 60.627 1.993 3.094 1.00 0.00 C ATOM 436 O VAL A 76 61.141 2.933 3.711 1.00 0.00 O ATOM 437 CB VAL A 76 58.367 1.201 3.814 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.553 1.826 5.190 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.890 1.123 3.450 1.00 0.00 C ATOM 0 H VAL A 76 58.353 0.595 1.389 1.00 0.00 H new ATOM 0 HA VAL A 76 58.762 3.010 2.724 1.00 0.00 H new ATOM 0 HB VAL A 76 58.766 0.187 3.849 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.994 1.252 5.929 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.611 1.822 5.452 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.187 2.853 5.176 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.355 0.563 4.217 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.478 2.130 3.383 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.778 0.620 2.489 1.00 0.00 H new ATOM 449 N PHE A 77 61.316 0.939 2.670 1.00 0.00 N ATOM 450 CA PHE A 77 62.746 0.814 2.912 1.00 0.00 C ATOM 451 C PHE A 77 63.468 2.033 2.360 1.00 0.00 C ATOM 452 O PHE A 77 64.451 2.499 2.935 1.00 0.00 O ATOM 453 CB PHE A 77 63.293 -0.460 2.266 1.00 0.00 C ATOM 454 CG PHE A 77 64.573 -0.945 2.887 1.00 0.00 C ATOM 455 CD1 PHE A 77 65.758 -0.254 2.692 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.589 -2.091 3.665 1.00 0.00 C ATOM 457 CE1 PHE A 77 66.936 -0.698 3.262 1.00 0.00 C ATOM 458 CE2 PHE A 77 65.765 -2.540 4.238 1.00 0.00 C ATOM 459 CZ PHE A 77 66.940 -1.843 4.036 1.00 0.00 C ATOM 0 H PHE A 77 60.906 0.159 2.157 1.00 0.00 H new ATOM 0 HA PHE A 77 62.915 0.752 3.987 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.542 -1.247 2.340 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.460 -0.277 1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 77 65.761 0.641 2.088 1.00 0.00 H new ATOM 0 HD2 PHE A 77 63.673 -2.640 3.826 1.00 0.00 H new ATOM 0 HE1 PHE A 77 67.853 -0.150 3.103 1.00 0.00 H new ATOM 0 HE2 PHE A 77 65.764 -3.435 4.843 1.00 0.00 H new ATOM 0 HZ PHE A 77 67.860 -2.192 4.482 1.00 0.00 H new ATOM 469 N CYS A 78 62.958 2.555 1.249 1.00 0.00 N ATOM 470 CA CYS A 78 63.548 3.732 0.634 1.00 0.00 C ATOM 471 C CYS A 78 63.431 4.919 1.570 1.00 0.00 C ATOM 472 O CYS A 78 64.414 5.611 1.838 1.00 0.00 O ATOM 473 CB CYS A 78 62.886 4.037 -0.712 1.00 0.00 C ATOM 474 SG CYS A 78 64.053 4.447 -2.031 1.00 0.00 S ATOM 0 H CYS A 78 62.143 2.183 0.761 1.00 0.00 H new ATOM 0 HA CYS A 78 64.604 3.534 0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.296 3.173 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.192 4.868 -0.584 1.00 0.00 H new ATOM 0 HG CYS A 78 63.400 4.687 -3.129 1.00 0.00 H new ATOM 480 N HIS A 79 62.236 5.128 2.104 1.00 0.00 N ATOM 481 CA HIS A 79 62.023 6.207 3.054 1.00 0.00 C ATOM 482 C HIS A 79 62.902 5.976 4.276 1.00 0.00 C ATOM 483 O HIS A 79 63.160 6.892 5.057 1.00 0.00 O ATOM 484 CB HIS A 79 60.556 6.279 3.483 1.00 0.00 C ATOM 485 CG HIS A 79 59.628 6.739 2.404 1.00 0.00 C ATOM 486 ND1 HIS A 79 59.464 8.057 2.037 1.00 0.00 N ATOM 487 CD2 HIS A 79 58.789 6.023 1.619 1.00 0.00 C ATOM 488 CE1 HIS A 79 58.545 8.099 1.062 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.105 6.890 0.772 1.00 0.00 N ATOM 0 H HIS A 79 61.407 4.570 1.897 1.00 0.00 H new ATOM 0 HA HIS A 79 62.285 7.151 2.576 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.239 5.294 3.825 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.470 6.954 4.334 1.00 0.00 H new ATOM 0 HD2 HIS A 79 58.670 4.950 1.646 1.00 0.00 H new ATOM 0 HE1 HIS A 79 58.209 9.004 0.578 1.00 0.00 H new ATOM 0 HE2 HIS A 79 57.407 6.641 0.071 1.00 0.00 H new ATOM 497 N SER A 80 63.361 4.732 4.429 1.00 0.00 N ATOM 498 CA SER A 80 64.215 4.361 5.549 1.00 0.00 C ATOM 499 C SER A 80 65.644 4.853 5.341 1.00 0.00 C ATOM 500 O SER A 80 66.432 4.909 6.285 1.00 0.00 O ATOM 501 CB SER A 80 64.208 2.843 5.743 1.00 0.00 C ATOM 502 OG SER A 80 64.308 2.503 7.114 1.00 0.00 O ATOM 0 H SER A 80 63.153 3.967 3.788 1.00 0.00 H new ATOM 0 HA SER A 80 63.817 4.838 6.445 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.291 2.425 5.327 1.00 0.00 H new ATOM 0 HB3 SER A 80 65.038 2.399 5.194 1.00 0.00 H new ATOM 0 HG SER A 80 64.300 1.528 7.211 1.00 0.00 H new ATOM 508 N LEU A 81 65.976 5.200 4.103 1.00 0.00 N ATOM 509 CA LEU A 81 67.313 5.677 3.782 1.00 0.00 C ATOM 510 C LEU A 81 67.502 7.127 4.215 1.00 0.00 C ATOM 511 O LEU A 81 66.605 7.733 4.802 1.00 0.00 O ATOM 512 CB LEU A 81 67.573 5.534 2.289 1.00 0.00 C ATOM 513 CG LEU A 81 67.353 4.123 1.761 1.00 0.00 C ATOM 514 CD1 LEU A 81 66.900 4.157 0.309 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.620 3.295 1.909 1.00 0.00 C ATOM 0 H LEU A 81 65.339 5.160 3.308 1.00 0.00 H new ATOM 0 HA LEU A 81 68.031 5.068 4.330 1.00 0.00 H new ATOM 0 HB2 LEU A 81 66.921 6.220 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 81 68.599 5.836 2.077 1.00 0.00 H new ATOM 0 HG LEU A 81 66.566 3.655 2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.749 3.139 -0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 81 65.965 4.711 0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 81 67.662 4.645 -0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.444 2.290 1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.428 3.762 1.345 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.897 3.239 2.962 1.00 0.00 H new