USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 485 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 33 LYS NZ :NH3+ 169:sc= 0.481 (180deg=-0.433) USER MOD Set 1.2: A 53 ASN : amide:sc= -1.2 K(o=-0.62,f=3) USER MOD Set 1.3: A 58 SER OG : rot -67:sc= -0.383 USER MOD Set 1.4: A 60 TYR OH : rot 180:sc= 0.481 USER MOD Set 2.1: A 28 TYR OH : rot -129:sc= 1.06 USER MOD Set 2.2: A 30 HIS : no HE2:sc= 1.04 K(o=2.1,f=-0.074) USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 4 ASN : amide:sc= 0.994 K(o=2.2,f=-3.3) USER MOD Set 4.2: A 47 THR OG1 : rot 94:sc= 1.17 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= 1.07 (180deg=0.927) USER MOD Single : A 23 ASN : amide:sc= -0.0181 K(o=-0.018,f=-1.1) USER MOD Single : A 26 ASN : amide:sc= -0.0207 K(o=-0.021,f=-0.73) USER MOD Single : A 36 ASN : amide:sc= -1.11! C(o=-1.1!,f=-7.5!) USER MOD Single : A 41 LYS NZ :NH3+ -122:sc= 0.047 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -38:sc= 0.76 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 54 ASN : amide:sc= -0.0238 K(o=-0.024,f=-1.3!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N ASN A 4 -1.126 5.755 8.013 1.00 0.00 N ATOM 48 CA ASN A 4 -1.463 4.367 8.307 1.00 0.00 C ATOM 49 C ASN A 4 -2.751 3.958 7.601 1.00 0.00 C ATOM 50 O ASN A 4 -3.576 4.803 7.253 1.00 0.00 O ATOM 51 CB ASN A 4 -1.583 4.130 9.801 1.00 0.00 C ATOM 52 CG ASN A 4 -0.322 4.428 10.564 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.718 3.792 10.357 1.00 0.00 O ATOM 54 ND2 ASN A 4 -0.430 5.334 11.502 1.00 0.00 N ATOM 0 HA ASN A 4 -0.649 3.747 7.931 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.390 4.749 10.194 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.865 3.091 9.974 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.367 5.543 12.103 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.311 5.831 11.632 1.00 0.00 H new ATOM 61 N GLY A 5 -2.919 2.656 7.393 1.00 0.00 N ATOM 62 CA GLY A 5 -4.125 2.155 6.761 1.00 0.00 C ATOM 63 C GLY A 5 -4.195 0.640 6.766 1.00 0.00 C ATOM 64 O GLY A 5 -3.447 -0.022 7.484 1.00 0.00 O ATOM 0 H GLY A 5 -2.241 1.939 7.651 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.996 2.558 7.277 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.169 2.514 5.733 1.00 0.00 H new ATOM 68 N THR A 6 -5.101 0.089 5.964 1.00 0.00 N ATOM 69 CA THR A 6 -5.197 -1.357 5.800 1.00 0.00 C ATOM 70 C THR A 6 -5.236 -1.740 4.325 1.00 0.00 C ATOM 71 O THR A 6 -5.962 -1.135 3.535 1.00 0.00 O ATOM 72 CB THR A 6 -6.446 -1.923 6.501 1.00 0.00 C ATOM 73 OG1 THR A 6 -6.395 -1.610 7.898 1.00 0.00 O ATOM 74 CG2 THR A 6 -6.519 -3.431 6.325 1.00 0.00 C ATOM 0 H THR A 6 -5.778 0.622 5.418 1.00 0.00 H new ATOM 0 HA THR A 6 -4.308 -1.787 6.261 1.00 0.00 H new ATOM 0 HB THR A 6 -7.332 -1.473 6.053 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.191 -1.969 8.343 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.408 -3.813 6.827 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.570 -3.671 5.263 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.631 -3.891 6.759 1.00 0.00 H new ATOM 82 N ILE A 7 -4.452 -2.749 3.960 1.00 0.00 N ATOM 83 CA ILE A 7 -4.419 -3.233 2.585 1.00 0.00 C ATOM 84 C ILE A 7 -5.636 -4.103 2.280 1.00 0.00 C ATOM 85 O ILE A 7 -5.936 -5.047 3.012 1.00 0.00 O ATOM 86 CB ILE A 7 -3.138 -4.036 2.299 1.00 0.00 C ATOM 87 CG1 ILE A 7 -1.906 -3.134 2.407 1.00 0.00 C ATOM 88 CG2 ILE A 7 -3.210 -4.681 0.924 1.00 0.00 C ATOM 89 CD1 ILE A 7 -0.594 -3.885 2.390 1.00 0.00 C ATOM 0 H ILE A 7 -3.831 -3.247 4.597 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.434 -2.354 1.940 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.052 -4.826 3.045 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.916 -2.421 1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.971 -2.556 3.329 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.296 -5.245 0.738 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.066 -5.354 0.882 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.319 -3.907 0.164 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.231 -3.177 2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.561 -4.578 3.230 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.505 -4.441 1.457 1.00 0.00 H new ATOM 101 N THR A 8 -6.329 -3.781 1.195 1.00 0.00 N ATOM 102 CA THR A 8 -7.608 -4.410 0.890 1.00 0.00 C ATOM 103 C THR A 8 -7.420 -5.634 0.002 1.00 0.00 C ATOM 104 O THR A 8 -8.235 -6.557 0.016 1.00 0.00 O ATOM 105 CB THR A 8 -8.570 -3.427 0.196 1.00 0.00 C ATOM 106 OG1 THR A 8 -8.017 -3.019 -1.061 1.00 0.00 O ATOM 107 CG2 THR A 8 -8.801 -2.202 1.067 1.00 0.00 C ATOM 0 H THR A 8 -6.027 -3.087 0.511 1.00 0.00 H new ATOM 0 HA THR A 8 -8.043 -4.717 1.841 1.00 0.00 H new ATOM 0 HB THR A 8 -9.524 -3.929 0.034 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.631 -2.395 -1.501 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.483 -1.519 0.561 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.235 -2.509 2.019 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.851 -1.699 1.247 1.00 0.00 H new ATOM 115 N THR A 9 -6.339 -5.637 -0.774 1.00 0.00 N ATOM 116 CA THR A 9 -6.076 -6.718 -1.714 1.00 0.00 C ATOM 117 C THR A 9 -4.630 -7.191 -1.620 1.00 0.00 C ATOM 118 O THR A 9 -3.701 -6.382 -1.638 1.00 0.00 O ATOM 119 CB THR A 9 -6.373 -6.290 -3.164 1.00 0.00 C ATOM 120 OG1 THR A 9 -7.747 -5.895 -3.276 1.00 0.00 O ATOM 121 CG2 THR A 9 -6.098 -7.436 -4.125 1.00 0.00 C ATOM 0 H THR A 9 -5.632 -4.902 -0.769 1.00 0.00 H new ATOM 0 HA THR A 9 -6.741 -7.538 -1.443 1.00 0.00 H new ATOM 0 HB THR A 9 -5.725 -5.452 -3.420 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.935 -5.621 -4.198 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.313 -7.116 -5.144 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.051 -7.730 -4.050 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.732 -8.285 -3.870 1.00 0.00 H new ATOM 129 N TRP A 10 -4.446 -8.502 -1.520 1.00 0.00 N ATOM 130 CA TRP A 10 -3.110 -9.083 -1.467 1.00 0.00 C ATOM 131 C TRP A 10 -2.590 -9.380 -2.870 1.00 0.00 C ATOM 132 O TRP A 10 -3.127 -10.234 -3.574 1.00 0.00 O ATOM 133 CB TRP A 10 -3.116 -10.362 -0.627 1.00 0.00 C ATOM 134 CG TRP A 10 -1.762 -10.990 -0.482 1.00 0.00 C ATOM 135 CD1 TRP A 10 -0.559 -10.355 -0.546 1.00 0.00 C ATOM 136 CD2 TRP A 10 -1.475 -12.374 -0.247 1.00 0.00 C ATOM 137 NE1 TRP A 10 0.462 -11.256 -0.367 1.00 0.00 N ATOM 138 CE2 TRP A 10 -0.076 -12.504 -0.181 1.00 0.00 C ATOM 139 CE3 TRP A 10 -2.268 -13.516 -0.087 1.00 0.00 C ATOM 140 CZ2 TRP A 10 0.547 -13.722 0.036 1.00 0.00 C ATOM 141 CZ3 TRP A 10 -1.642 -14.738 0.133 1.00 0.00 C ATOM 142 CH2 TRP A 10 -0.275 -14.838 0.193 1.00 0.00 C ATOM 0 H TRP A 10 -5.204 -9.182 -1.474 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.445 -8.357 -0.999 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.510 -10.135 0.364 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.795 -11.083 -1.082 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.427 -9.296 -0.713 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.457 -11.034 -0.372 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.345 -13.449 -0.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.623 -13.804 0.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.244 -15.626 0.259 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.176 -15.804 0.366 1.00 0.00 H new ATOM 153 N PHE A 11 -1.540 -8.669 -3.269 1.00 0.00 N ATOM 154 CA PHE A 11 -0.953 -8.851 -4.592 1.00 0.00 C ATOM 155 C PHE A 11 0.124 -9.933 -4.564 1.00 0.00 C ATOM 156 O PHE A 11 1.317 -9.637 -4.523 1.00 0.00 O ATOM 157 CB PHE A 11 -0.354 -7.535 -5.092 1.00 0.00 C ATOM 158 CG PHE A 11 0.499 -6.838 -4.073 1.00 0.00 C ATOM 159 CD1 PHE A 11 -0.073 -6.014 -3.117 1.00 0.00 C ATOM 160 CD2 PHE A 11 1.875 -7.006 -4.070 1.00 0.00 C ATOM 161 CE1 PHE A 11 0.711 -5.372 -2.177 1.00 0.00 C ATOM 162 CE2 PHE A 11 2.664 -6.366 -3.134 1.00 0.00 C ATOM 163 CZ PHE A 11 2.081 -5.549 -2.184 1.00 0.00 C ATOM 0 H PHE A 11 -1.079 -7.962 -2.696 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.744 -9.166 -5.273 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.245 -7.733 -5.981 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.162 -6.869 -5.394 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.144 -5.872 -3.106 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.336 -7.645 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.253 -4.732 -1.437 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.735 -6.504 -3.145 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.695 -5.050 -1.449 1.00 0.00 H new ATOM 173 N LYS A 12 -0.310 -11.189 -4.586 1.00 0.00 N ATOM 174 CA LYS A 12 0.611 -12.317 -4.485 1.00 0.00 C ATOM 175 C LYS A 12 1.355 -12.532 -5.799 1.00 0.00 C ATOM 176 O LYS A 12 2.578 -12.413 -5.856 1.00 0.00 O ATOM 177 CB LYS A 12 -0.142 -13.589 -4.090 1.00 0.00 C ATOM 178 CG LYS A 12 0.745 -14.817 -3.922 1.00 0.00 C ATOM 179 CD LYS A 12 -0.062 -16.022 -3.461 1.00 0.00 C ATOM 180 CE LYS A 12 0.823 -17.249 -3.293 1.00 0.00 C ATOM 181 NZ LYS A 12 0.045 -18.441 -2.861 1.00 0.00 N ATOM 0 H LYS A 12 -1.292 -11.452 -4.673 1.00 0.00 H new ATOM 0 HA LYS A 12 1.343 -12.087 -3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.672 -13.408 -3.155 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.896 -13.801 -4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.236 -15.046 -4.868 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.531 -14.604 -3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.553 -15.793 -2.515 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.848 -16.235 -4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.325 -17.466 -4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.601 -17.038 -2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.685 -19.255 -2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.414 -18.244 -1.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.681 -18.659 -3.574 1.00 0.00 H new ATOM 195 N ASP A 13 0.607 -12.846 -6.852 1.00 0.00 N ATOM 196 CA ASP A 13 1.205 -13.187 -8.138 1.00 0.00 C ATOM 197 C ASP A 13 1.257 -11.967 -9.053 1.00 0.00 C ATOM 198 O ASP A 13 2.117 -11.871 -9.929 1.00 0.00 O ATOM 199 CB ASP A 13 0.424 -14.319 -8.811 1.00 0.00 C ATOM 200 CG ASP A 13 0.445 -15.637 -8.049 1.00 0.00 C ATOM 201 OD1 ASP A 13 1.514 -16.097 -7.725 1.00 0.00 O ATOM 202 OD2 ASP A 13 -0.605 -16.091 -7.660 1.00 0.00 O ATOM 0 H ASP A 13 -0.413 -12.871 -6.840 1.00 0.00 H new ATOM 0 HA ASP A 13 2.225 -13.525 -7.957 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.612 -14.004 -8.939 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.833 -14.483 -9.808 1.00 0.00 H new ATOM 207 N LYS A 14 0.331 -11.037 -8.845 1.00 0.00 N ATOM 208 CA LYS A 14 0.044 -10.008 -9.837 1.00 0.00 C ATOM 209 C LYS A 14 0.862 -8.750 -9.567 1.00 0.00 C ATOM 210 O LYS A 14 1.243 -8.034 -10.493 1.00 0.00 O ATOM 211 CB LYS A 14 -1.448 -9.674 -9.847 1.00 0.00 C ATOM 212 CG LYS A 14 -2.353 -10.849 -10.197 1.00 0.00 C ATOM 213 CD LYS A 14 -2.057 -11.380 -11.591 1.00 0.00 C ATOM 214 CE LYS A 14 -2.930 -12.581 -11.925 1.00 0.00 C ATOM 215 NZ LYS A 14 -2.608 -13.149 -13.262 1.00 0.00 N ATOM 0 H LYS A 14 -0.234 -10.975 -7.998 1.00 0.00 H new ATOM 0 HA LYS A 14 0.323 -10.397 -10.816 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.730 -9.294 -8.865 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.623 -8.870 -10.562 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.217 -11.646 -9.466 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.396 -10.537 -10.138 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.224 -10.592 -12.325 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.006 -11.662 -11.659 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.797 -13.349 -11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.979 -12.285 -11.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.225 -13.965 -13.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.759 -12.424 -13.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.614 -13.455 -13.279 1.00 0.00 H new ATOM 229 N GLY A 15 1.134 -8.488 -8.291 1.00 0.00 N ATOM 230 CA GLY A 15 1.896 -7.308 -7.923 1.00 0.00 C ATOM 231 C GLY A 15 1.075 -6.037 -8.014 1.00 0.00 C ATOM 232 O GLY A 15 1.625 -4.938 -8.095 1.00 0.00 O ATOM 0 H GLY A 15 0.841 -9.071 -7.507 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.270 -7.423 -6.906 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.766 -7.223 -8.575 1.00 0.00 H new ATOM 236 N PHE A 16 -0.245 -6.184 -8.000 1.00 0.00 N ATOM 237 CA PHE A 16 -1.145 -5.036 -7.993 1.00 0.00 C ATOM 238 C PHE A 16 -1.844 -4.901 -6.644 1.00 0.00 C ATOM 239 O PHE A 16 -2.707 -5.706 -6.296 1.00 0.00 O ATOM 240 CB PHE A 16 -2.177 -5.156 -9.115 1.00 0.00 C ATOM 241 CG PHE A 16 -1.600 -4.987 -10.491 1.00 0.00 C ATOM 242 CD1 PHE A 16 -0.334 -4.447 -10.667 1.00 0.00 C ATOM 243 CD2 PHE A 16 -2.321 -5.365 -11.614 1.00 0.00 C ATOM 244 CE1 PHE A 16 0.197 -4.290 -11.933 1.00 0.00 C ATOM 245 CE2 PHE A 16 -1.792 -5.211 -12.880 1.00 0.00 C ATOM 246 CZ PHE A 16 -0.530 -4.672 -13.039 1.00 0.00 C ATOM 0 H PHE A 16 -0.717 -7.088 -7.993 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.549 -4.139 -8.161 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -2.658 -6.132 -9.050 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.954 -4.407 -8.963 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.243 -4.146 -9.805 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.309 -5.785 -11.497 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.183 -3.867 -12.056 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.364 -5.512 -13.745 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.114 -4.550 -14.028 1.00 0.00 H new ATOM 256 N GLY A 17 -1.465 -3.875 -5.887 1.00 0.00 N ATOM 257 CA GLY A 17 -1.933 -3.750 -4.520 1.00 0.00 C ATOM 258 C GLY A 17 -2.805 -2.528 -4.314 1.00 0.00 C ATOM 259 O GLY A 17 -2.569 -1.479 -4.916 1.00 0.00 O ATOM 0 H GLY A 17 -0.842 -3.129 -6.197 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.495 -4.643 -4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.075 -3.698 -3.849 1.00 0.00 H new ATOM 263 N PHE A 18 -3.819 -2.662 -3.465 1.00 0.00 N ATOM 264 CA PHE A 18 -4.684 -1.538 -3.125 1.00 0.00 C ATOM 265 C PHE A 18 -4.799 -1.380 -1.611 1.00 0.00 C ATOM 266 O PHE A 18 -4.925 -2.362 -0.881 1.00 0.00 O ATOM 267 CB PHE A 18 -6.071 -1.724 -3.745 1.00 0.00 C ATOM 268 CG PHE A 18 -6.060 -1.793 -5.245 1.00 0.00 C ATOM 269 CD1 PHE A 18 -5.883 -3.006 -5.896 1.00 0.00 C ATOM 270 CD2 PHE A 18 -6.225 -0.648 -6.009 1.00 0.00 C ATOM 271 CE1 PHE A 18 -5.873 -3.070 -7.277 1.00 0.00 C ATOM 272 CE2 PHE A 18 -6.217 -0.710 -7.388 1.00 0.00 C ATOM 273 CZ PHE A 18 -6.040 -1.923 -8.023 1.00 0.00 C ATOM 0 H PHE A 18 -4.062 -3.537 -3.000 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.237 -0.631 -3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.515 -2.639 -3.352 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.712 -0.899 -3.433 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.752 -3.909 -5.318 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.362 0.305 -5.519 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.734 -4.020 -7.772 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.349 0.190 -7.970 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.032 -1.973 -9.102 1.00 0.00 H new ATOM 283 N ILE A 19 -4.752 -0.135 -1.148 1.00 0.00 N ATOM 284 CA ILE A 19 -4.772 0.149 0.281 1.00 0.00 C ATOM 285 C ILE A 19 -5.822 1.202 0.619 1.00 0.00 C ATOM 286 O ILE A 19 -5.991 2.182 -0.108 1.00 0.00 O ATOM 287 CB ILE A 19 -3.397 0.628 0.780 1.00 0.00 C ATOM 288 CG1 ILE A 19 -3.410 0.796 2.302 1.00 0.00 C ATOM 289 CG2 ILE A 19 -3.008 1.932 0.101 1.00 0.00 C ATOM 290 CD1 ILE A 19 -2.035 0.953 2.912 1.00 0.00 C ATOM 0 H ILE A 19 -4.700 0.693 -1.742 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.025 -0.784 0.784 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.654 -0.127 0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.012 1.669 2.556 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.899 -0.070 2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.033 2.256 0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.960 1.780 -0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.752 2.696 0.327 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.127 1.067 3.992 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.435 0.070 2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.550 1.835 2.494 1.00 0.00 H new ATOM 302 N LYS A 20 -6.525 0.996 1.727 1.00 0.00 N ATOM 303 CA LYS A 20 -7.483 1.977 2.220 1.00 0.00 C ATOM 304 C LYS A 20 -6.875 2.821 3.336 1.00 0.00 C ATOM 305 O LYS A 20 -6.451 2.293 4.365 1.00 0.00 O ATOM 306 CB LYS A 20 -8.754 1.285 2.715 1.00 0.00 C ATOM 307 CG LYS A 20 -9.767 2.219 3.364 1.00 0.00 C ATOM 308 CD LYS A 20 -10.526 3.024 2.319 1.00 0.00 C ATOM 309 CE LYS A 20 -11.776 3.660 2.911 1.00 0.00 C ATOM 310 NZ LYS A 20 -12.498 4.497 1.915 1.00 0.00 N ATOM 0 H LYS A 20 -6.449 0.157 2.301 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.743 2.638 1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.230 0.781 1.874 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.477 0.514 3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.471 1.638 3.960 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.255 2.897 4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.877 3.801 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.804 2.375 1.488 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.441 2.879 3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.500 4.274 3.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.450 4.717 2.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.974 5.382 1.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.576 3.978 1.017 1.00 0.00 H new ATOM 324 N ASP A 21 -6.835 4.132 3.126 1.00 0.00 N ATOM 325 CA ASP A 21 -6.108 5.027 4.019 1.00 0.00 C ATOM 326 C ASP A 21 -6.937 5.348 5.259 1.00 0.00 C ATOM 327 O ASP A 21 -8.166 5.344 5.213 1.00 0.00 O ATOM 328 CB ASP A 21 -5.723 6.318 3.293 1.00 0.00 C ATOM 329 CG ASP A 21 -4.777 6.119 2.115 1.00 0.00 C ATOM 330 OD1 ASP A 21 -4.240 5.045 1.985 1.00 0.00 O ATOM 331 OD2 ASP A 21 -4.722 6.982 1.272 1.00 0.00 O ATOM 0 H ASP A 21 -7.297 4.599 2.346 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.197 4.519 4.335 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.631 6.805 2.936 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.257 6.997 4.007 1.00 0.00 H new ATOM 336 N GLU A 22 -6.253 5.624 6.366 1.00 0.00 N ATOM 337 CA GLU A 22 -6.892 6.242 7.522 1.00 0.00 C ATOM 338 C GLU A 22 -7.473 7.605 7.159 1.00 0.00 C ATOM 339 O GLU A 22 -8.276 8.167 7.904 1.00 0.00 O ATOM 340 CB GLU A 22 -5.895 6.382 8.675 1.00 0.00 C ATOM 341 CG GLU A 22 -4.743 7.336 8.396 1.00 0.00 C ATOM 342 CD GLU A 22 -3.767 7.363 9.540 1.00 0.00 C ATOM 343 OE1 GLU A 22 -4.083 6.832 10.578 1.00 0.00 O ATOM 344 OE2 GLU A 22 -2.664 7.816 9.344 1.00 0.00 O ATOM 0 H GLU A 22 -5.259 5.430 6.486 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.709 5.595 7.842 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.429 6.725 9.561 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.488 5.398 8.909 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.229 7.032 7.484 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.132 8.339 8.224 1.00 0.00 H new ATOM 351 N ASN A 23 -7.062 8.130 6.010 1.00 0.00 N ATOM 352 CA ASN A 23 -7.643 9.357 5.479 1.00 0.00 C ATOM 353 C ASN A 23 -8.879 9.053 4.635 1.00 0.00 C ATOM 354 O ASN A 23 -9.651 9.950 4.302 1.00 0.00 O ATOM 355 CB ASN A 23 -6.632 10.145 4.667 1.00 0.00 C ATOM 356 CG ASN A 23 -5.533 10.752 5.495 1.00 0.00 C ATOM 357 OD1 ASN A 23 -5.707 11.030 6.687 1.00 0.00 O ATOM 358 ND2 ASN A 23 -4.429 11.034 4.850 1.00 0.00 N ATOM 0 H ASN A 23 -6.329 7.725 5.428 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.943 9.970 6.329 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.190 9.488 3.918 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.150 10.939 4.129 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.663 11.505 5.332 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.335 10.783 3.866 1.00 0.00 H new ATOM 365 N GLY A 24 -9.058 7.780 4.297 1.00 0.00 N ATOM 366 CA GLY A 24 -10.284 7.350 3.651 1.00 0.00 C ATOM 367 C GLY A 24 -10.149 7.273 2.144 1.00 0.00 C ATOM 368 O GLY A 24 -11.114 6.965 1.442 1.00 0.00 O ATOM 0 H GLY A 24 -8.376 7.039 4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.571 6.372 4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.087 8.041 3.906 1.00 0.00 H new ATOM 372 N ASP A 25 -8.951 7.554 1.643 1.00 0.00 N ATOM 373 CA ASP A 25 -8.675 7.447 0.216 1.00 0.00 C ATOM 374 C ASP A 25 -8.124 6.066 -0.130 1.00 0.00 C ATOM 375 O ASP A 25 -7.423 5.448 0.670 1.00 0.00 O ATOM 376 CB ASP A 25 -7.691 8.533 -0.224 1.00 0.00 C ATOM 377 CG ASP A 25 -8.273 9.941 -0.238 1.00 0.00 C ATOM 378 OD1 ASP A 25 -9.469 10.069 -0.133 1.00 0.00 O ATOM 379 OD2 ASP A 25 -7.512 10.877 -0.195 1.00 0.00 O ATOM 0 H ASP A 25 -8.156 7.858 2.205 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.614 7.587 -0.320 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.828 8.516 0.442 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.327 8.293 -1.223 1.00 0.00 H new ATOM 384 N ASN A 26 -8.450 5.587 -1.327 1.00 0.00 N ATOM 385 CA ASN A 26 -7.880 4.344 -1.832 1.00 0.00 C ATOM 386 C ASN A 26 -6.656 4.623 -2.702 1.00 0.00 C ATOM 387 O ASN A 26 -6.712 5.431 -3.629 1.00 0.00 O ATOM 388 CB ASN A 26 -8.905 3.536 -2.607 1.00 0.00 C ATOM 389 CG ASN A 26 -10.042 3.033 -1.762 1.00 0.00 C ATOM 390 OD1 ASN A 26 -9.853 2.218 -0.852 1.00 0.00 O ATOM 391 ND2 ASN A 26 -11.232 3.453 -2.110 1.00 0.00 N ATOM 0 H ASN A 26 -9.105 6.041 -1.964 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.569 3.753 -0.970 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.307 4.152 -3.412 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.407 2.686 -3.074 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.058 3.106 -1.622 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.333 4.127 -2.869 1.00 0.00 H new ATOM 398 N ARG A 27 -5.554 3.946 -2.398 1.00 0.00 N ATOM 399 CA ARG A 27 -4.302 4.163 -3.112 1.00 0.00 C ATOM 400 C ARG A 27 -3.844 2.883 -3.804 1.00 0.00 C ATOM 401 O ARG A 27 -3.995 1.785 -3.267 1.00 0.00 O ATOM 402 CB ARG A 27 -3.216 4.734 -2.212 1.00 0.00 C ATOM 403 CG ARG A 27 -3.296 6.235 -1.987 1.00 0.00 C ATOM 404 CD ARG A 27 -2.249 6.775 -1.081 1.00 0.00 C ATOM 405 NE ARG A 27 -1.834 8.135 -1.384 1.00 0.00 N ATOM 406 CZ ARG A 27 -2.264 9.229 -0.725 1.00 0.00 C ATOM 407 NH1 ARG A 27 -3.145 9.134 0.245 1.00 0.00 N ATOM 408 NH2 ARG A 27 -1.791 10.406 -1.097 1.00 0.00 N ATOM 0 H ARG A 27 -5.503 3.242 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.492 4.913 -3.880 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.265 4.233 -1.245 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.244 4.497 -2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.221 6.739 -2.950 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.276 6.477 -1.576 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.620 6.741 -0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.376 6.124 -1.126 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.172 8.270 -2.148 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.515 8.221 0.510 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.459 9.973 0.733 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.120 10.467 -1.863 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.097 11.253 -0.618 1.00 0.00 H new ATOM 422 N TYR A 28 -3.281 3.031 -4.999 1.00 0.00 N ATOM 423 CA TYR A 28 -2.855 1.884 -5.791 1.00 0.00 C ATOM 424 C TYR A 28 -1.338 1.864 -5.947 1.00 0.00 C ATOM 425 O TYR A 28 -0.723 2.878 -6.277 1.00 0.00 O ATOM 426 CB TYR A 28 -3.520 1.911 -7.168 1.00 0.00 C ATOM 427 CG TYR A 28 -2.866 0.993 -8.176 1.00 0.00 C ATOM 428 CD1 TYR A 28 -2.910 -0.386 -8.019 1.00 0.00 C ATOM 429 CD2 TYR A 28 -2.205 1.506 -9.285 1.00 0.00 C ATOM 430 CE1 TYR A 28 -2.313 -1.229 -8.937 1.00 0.00 C ATOM 431 CE2 TYR A 28 -1.607 0.672 -10.209 1.00 0.00 C ATOM 432 CZ TYR A 28 -1.663 -0.695 -10.030 1.00 0.00 C ATOM 433 OH TYR A 28 -1.068 -1.531 -10.947 1.00 0.00 O ATOM 0 H TYR A 28 -3.109 3.935 -5.440 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.161 0.979 -5.266 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.568 1.631 -7.061 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.500 2.931 -7.552 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.420 -0.807 -7.165 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.158 2.576 -9.427 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.355 -2.299 -8.799 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.099 1.087 -11.067 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.143 -1.246 -11.097 1.00 0.00 H new ATOM 443 N PHE A 29 -0.740 0.702 -5.708 1.00 0.00 N ATOM 444 CA PHE A 29 0.713 0.583 -5.665 1.00 0.00 C ATOM 445 C PHE A 29 1.162 -0.796 -6.134 1.00 0.00 C ATOM 446 O PHE A 29 0.338 -1.663 -6.429 1.00 0.00 O ATOM 447 CB PHE A 29 1.231 0.855 -4.250 1.00 0.00 C ATOM 448 CG PHE A 29 0.645 -0.052 -3.206 1.00 0.00 C ATOM 449 CD1 PHE A 29 -0.607 0.204 -2.668 1.00 0.00 C ATOM 450 CD2 PHE A 29 1.344 -1.164 -2.761 1.00 0.00 C ATOM 451 CE1 PHE A 29 -1.147 -0.627 -1.706 1.00 0.00 C ATOM 452 CE2 PHE A 29 0.805 -1.999 -1.800 1.00 0.00 C ATOM 453 CZ PHE A 29 -0.440 -1.731 -1.272 1.00 0.00 C ATOM 0 H PHE A 29 -1.239 -0.172 -5.541 1.00 0.00 H new ATOM 0 HA PHE A 29 1.132 1.327 -6.342 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.316 0.748 -4.243 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.011 1.889 -3.985 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.167 1.064 -3.005 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.320 -1.380 -3.170 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.122 -0.413 -1.293 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.360 -2.862 -1.463 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.861 -2.383 -0.521 1.00 0.00 H new ATOM 463 N HIS A 30 2.474 -0.995 -6.202 1.00 0.00 N ATOM 464 CA HIS A 30 3.036 -2.204 -6.794 1.00 0.00 C ATOM 465 C HIS A 30 3.972 -2.904 -5.815 1.00 0.00 C ATOM 466 O HIS A 30 4.483 -2.288 -4.879 1.00 0.00 O ATOM 467 CB HIS A 30 3.780 -1.876 -8.092 1.00 0.00 C ATOM 468 CG HIS A 30 2.930 -1.193 -9.117 1.00 0.00 C ATOM 469 ND1 HIS A 30 2.706 0.168 -9.109 1.00 0.00 N ATOM 470 CD2 HIS A 30 2.250 -1.680 -10.181 1.00 0.00 C ATOM 471 CE1 HIS A 30 1.923 0.487 -10.126 1.00 0.00 C ATOM 472 NE2 HIS A 30 1.633 -0.616 -10.790 1.00 0.00 N ATOM 0 H HIS A 30 3.169 -0.334 -5.854 1.00 0.00 H new ATOM 0 HA HIS A 30 2.211 -2.878 -7.025 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.635 -1.241 -7.860 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.175 -2.799 -8.517 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.084 0.825 -8.426 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.202 -2.713 -10.493 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.579 1.481 -10.371 1.00 0.00 H new ATOM 479 N VAL A 31 4.194 -4.197 -6.036 1.00 0.00 N ATOM 480 CA VAL A 31 5.120 -4.965 -5.214 1.00 0.00 C ATOM 481 C VAL A 31 6.511 -4.341 -5.224 1.00 0.00 C ATOM 482 O VAL A 31 7.292 -4.527 -4.289 1.00 0.00 O ATOM 483 CB VAL A 31 5.220 -6.427 -5.689 1.00 0.00 C ATOM 484 CG1 VAL A 31 5.844 -6.495 -7.075 1.00 0.00 C ATOM 485 CG2 VAL A 31 6.029 -7.254 -4.701 1.00 0.00 C ATOM 0 H VAL A 31 3.744 -4.733 -6.778 1.00 0.00 H new ATOM 0 HA VAL A 31 4.725 -4.950 -4.198 1.00 0.00 H new ATOM 0 HB VAL A 31 4.213 -6.841 -5.743 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.907 -7.535 -7.395 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.228 -5.935 -7.779 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.844 -6.063 -7.045 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.089 -8.284 -5.052 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.034 -6.840 -4.617 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.544 -7.231 -3.725 1.00 0.00 H new ATOM 495 N ILE A 32 6.815 -3.603 -6.286 1.00 0.00 N ATOM 496 CA ILE A 32 8.124 -2.978 -6.432 1.00 0.00 C ATOM 497 C ILE A 32 8.208 -1.686 -5.627 1.00 0.00 C ATOM 498 O ILE A 32 9.295 -1.148 -5.407 1.00 0.00 O ATOM 499 CB ILE A 32 8.443 -2.677 -7.907 1.00 0.00 C ATOM 500 CG1 ILE A 32 7.460 -1.647 -8.468 1.00 0.00 C ATOM 501 CG2 ILE A 32 8.407 -3.957 -8.731 1.00 0.00 C ATOM 502 CD1 ILE A 32 7.813 -1.157 -9.854 1.00 0.00 C ATOM 0 H ILE A 32 6.173 -3.423 -7.058 1.00 0.00 H new ATOM 0 HA ILE A 32 8.858 -3.688 -6.050 1.00 0.00 H new ATOM 0 HB ILE A 32 9.448 -2.259 -7.965 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.463 -2.086 -8.491 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.417 -0.794 -7.791 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.635 -3.726 -9.772 1.00 0.00 H new ATOM 0 HG22 ILE A 32 9.146 -4.659 -8.345 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.415 -4.403 -8.667 1.00 0.00 H new ATOM 0 HD11 ILE A 32 7.070 -0.430 -10.183 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.796 -0.687 -9.834 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.827 -2.000 -10.545 1.00 0.00 H new ATOM 514 N LYS A 33 7.056 -1.191 -5.190 1.00 0.00 N ATOM 515 CA LYS A 33 6.975 0.124 -4.565 1.00 0.00 C ATOM 516 C LYS A 33 6.940 0.003 -3.045 1.00 0.00 C ATOM 517 O LYS A 33 6.973 1.007 -2.332 1.00 0.00 O ATOM 518 CB LYS A 33 5.742 0.880 -5.064 1.00 0.00 C ATOM 519 CG LYS A 33 5.722 1.127 -6.567 1.00 0.00 C ATOM 520 CD LYS A 33 6.787 2.134 -6.977 1.00 0.00 C ATOM 521 CE LYS A 33 6.672 2.493 -8.451 1.00 0.00 C ATOM 522 NZ LYS A 33 5.349 3.090 -8.777 1.00 0.00 N ATOM 0 H LYS A 33 6.164 -1.681 -5.257 1.00 0.00 H new ATOM 0 HA LYS A 33 7.867 0.686 -4.844 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.850 0.318 -4.788 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.686 1.839 -4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.885 0.187 -7.094 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.739 1.493 -6.864 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.689 3.036 -6.372 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.776 1.722 -6.777 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.462 3.196 -8.716 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.825 1.599 -9.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.375 3.489 -9.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.615 2.355 -8.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.131 3.844 -8.095 1.00 0.00 H new ATOM 536 N VAL A 34 6.874 -1.230 -2.555 1.00 0.00 N ATOM 537 CA VAL A 34 6.672 -1.478 -1.132 1.00 0.00 C ATOM 538 C VAL A 34 7.976 -1.886 -0.454 1.00 0.00 C ATOM 539 O VAL A 34 8.822 -2.544 -1.059 1.00 0.00 O ATOM 540 CB VAL A 34 5.615 -2.573 -0.894 1.00 0.00 C ATOM 541 CG1 VAL A 34 4.263 -2.135 -1.436 1.00 0.00 C ATOM 542 CG2 VAL A 34 6.048 -3.881 -1.538 1.00 0.00 C ATOM 0 H VAL A 34 6.957 -2.074 -3.122 1.00 0.00 H new ATOM 0 HA VAL A 34 6.317 -0.544 -0.697 1.00 0.00 H new ATOM 0 HB VAL A 34 5.521 -2.733 0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.528 -2.921 -1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.947 -1.222 -0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.344 -1.948 -2.507 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.289 -4.643 -1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.171 -3.735 -2.611 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.995 -4.204 -1.105 1.00 0.00 H new ATOM 552 N ALA A 35 8.129 -1.493 0.805 1.00 0.00 N ATOM 553 CA ALA A 35 9.320 -1.835 1.572 1.00 0.00 C ATOM 554 C ALA A 35 9.310 -3.303 1.979 1.00 0.00 C ATOM 555 O ALA A 35 10.300 -4.012 1.808 1.00 0.00 O ATOM 556 CB ALA A 35 9.431 -0.945 2.802 1.00 0.00 C ATOM 0 H ALA A 35 7.443 -0.937 1.316 1.00 0.00 H new ATOM 0 HA ALA A 35 10.190 -1.668 0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.325 -1.212 3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.496 0.098 2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.552 -1.083 3.431 1.00 0.00 H new ATOM 562 N ASN A 36 8.181 -3.755 2.519 1.00 0.00 N ATOM 563 CA ASN A 36 7.987 -5.170 2.814 1.00 0.00 C ATOM 564 C ASN A 36 7.361 -5.892 1.625 1.00 0.00 C ATOM 565 O ASN A 36 6.455 -5.383 0.965 1.00 0.00 O ATOM 566 CB ASN A 36 7.140 -5.368 4.057 1.00 0.00 C ATOM 567 CG ASN A 36 7.830 -4.965 5.331 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.228 -4.355 6.222 1.00 0.00 O ATOM 569 ND2 ASN A 36 9.111 -5.231 5.388 1.00 0.00 N ATOM 0 H ASN A 36 7.388 -3.161 2.761 1.00 0.00 H new ATOM 0 HA ASN A 36 8.970 -5.601 3.005 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.221 -4.792 3.955 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.853 -6.417 4.126 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.659 -4.931 6.195 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.561 -5.738 4.626 1.00 0.00 H new ATOM 576 N PRO A 37 7.855 -7.108 1.345 1.00 0.00 N ATOM 577 CA PRO A 37 7.550 -7.817 0.098 1.00 0.00 C ATOM 578 C PRO A 37 6.147 -8.414 0.099 1.00 0.00 C ATOM 579 O PRO A 37 5.506 -8.518 1.144 1.00 0.00 O ATOM 580 CB PRO A 37 8.629 -8.902 0.018 1.00 0.00 C ATOM 581 CG PRO A 37 9.062 -9.100 1.431 1.00 0.00 C ATOM 582 CD PRO A 37 8.989 -7.737 2.066 1.00 0.00 C ATOM 0 HA PRO A 37 7.559 -7.151 -0.765 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.235 -9.824 -0.409 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.461 -8.589 -0.612 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.413 -9.808 1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 37 10.074 -9.502 1.479 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.804 -7.798 3.138 1.00 0.00 H new ATOM 0 HD3 PRO A 37 9.915 -7.177 1.933 1.00 0.00 H new ATOM 590 N ASP A 38 5.677 -8.806 -1.081 1.00 0.00 N ATOM 591 CA ASP A 38 4.389 -9.479 -1.205 1.00 0.00 C ATOM 592 C ASP A 38 4.386 -10.795 -0.433 1.00 0.00 C ATOM 593 O ASP A 38 3.331 -11.380 -0.187 1.00 0.00 O ATOM 594 CB ASP A 38 4.050 -9.728 -2.677 1.00 0.00 C ATOM 595 CG ASP A 38 5.078 -10.569 -3.424 1.00 0.00 C ATOM 596 OD1 ASP A 38 6.049 -10.958 -2.822 1.00 0.00 O ATOM 597 OD2 ASP A 38 4.808 -10.945 -4.539 1.00 0.00 O ATOM 0 H ASP A 38 6.168 -8.669 -1.964 1.00 0.00 H new ATOM 0 HA ASP A 38 3.627 -8.828 -0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.081 -10.223 -2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.948 -8.767 -3.182 1.00 0.00 H new ATOM 602 N LEU A 39 5.574 -11.254 -0.053 1.00 0.00 N ATOM 603 CA LEU A 39 5.710 -12.511 0.675 1.00 0.00 C ATOM 604 C LEU A 39 5.512 -12.298 2.172 1.00 0.00 C ATOM 605 O LEU A 39 5.083 -13.204 2.887 1.00 0.00 O ATOM 606 CB LEU A 39 7.083 -13.137 0.400 1.00 0.00 C ATOM 607 CG LEU A 39 7.333 -13.549 -1.057 1.00 0.00 C ATOM 608 CD1 LEU A 39 8.752 -14.080 -1.213 1.00 0.00 C ATOM 609 CD2 LEU A 39 6.315 -14.600 -1.471 1.00 0.00 C ATOM 0 H LEU A 39 6.456 -10.775 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 39 4.936 -13.194 0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.855 -12.427 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.197 -14.016 1.034 1.00 0.00 H new ATOM 0 HG LEU A 39 7.221 -12.680 -1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.920 -14.370 -2.250 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.464 -13.303 -0.933 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.889 -14.947 -0.567 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.494 -14.892 -2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.411 -15.473 -0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.310 -14.189 -1.378 1.00 0.00 H new ATOM 621 N ILE A 40 5.827 -11.094 2.640 1.00 0.00 N ATOM 622 CA ILE A 40 5.624 -10.742 4.040 1.00 0.00 C ATOM 623 C ILE A 40 4.494 -9.729 4.195 1.00 0.00 C ATOM 624 O ILE A 40 4.729 -8.520 4.219 1.00 0.00 O ATOM 625 CB ILE A 40 6.907 -10.169 4.669 1.00 0.00 C ATOM 626 CG1 ILE A 40 8.054 -11.177 4.556 1.00 0.00 C ATOM 627 CG2 ILE A 40 6.665 -9.795 6.124 1.00 0.00 C ATOM 628 CD1 ILE A 40 9.391 -10.634 5.006 1.00 0.00 C ATOM 0 H ILE A 40 6.223 -10.347 2.070 1.00 0.00 H new ATOM 0 HA ILE A 40 5.356 -11.661 4.561 1.00 0.00 H new ATOM 0 HB ILE A 40 7.187 -9.267 4.124 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.811 -12.057 5.151 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.136 -11.505 3.520 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.582 -9.392 6.553 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.877 -9.044 6.180 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.362 -10.681 6.682 1.00 0.00 H new ATOM 0 HD11 ILE A 40 10.153 -11.406 4.896 1.00 0.00 H new ATOM 0 HD12 ILE A 40 9.658 -9.772 4.395 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.328 -10.332 6.052 1.00 0.00 H new ATOM 640 N LYS A 41 3.268 -10.230 4.298 1.00 0.00 N ATOM 641 CA LYS A 41 2.111 -9.377 4.538 1.00 0.00 C ATOM 642 C LYS A 41 1.309 -9.871 5.738 1.00 0.00 C ATOM 643 O LYS A 41 1.288 -11.066 6.033 1.00 0.00 O ATOM 644 CB LYS A 41 1.221 -9.316 3.297 1.00 0.00 C ATOM 645 CG LYS A 41 1.887 -8.699 2.074 1.00 0.00 C ATOM 646 CD LYS A 41 2.160 -7.216 2.282 1.00 0.00 C ATOM 647 CE LYS A 41 2.798 -6.592 1.049 1.00 0.00 C ATOM 648 NZ LYS A 41 3.178 -5.172 1.279 1.00 0.00 N ATOM 0 H LYS A 41 3.050 -11.223 4.219 1.00 0.00 H new ATOM 0 HA LYS A 41 2.474 -8.373 4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.896 -10.326 3.048 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.325 -8.743 3.535 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.823 -9.218 1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.247 -8.834 1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.227 -6.701 2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.817 -7.082 3.141 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.683 -7.164 0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.103 -6.651 0.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.698 -4.567 0.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.894 -4.888 2.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.208 -5.067 1.178 1.00 0.00 H new ATOM 662 N LYS A 42 0.649 -8.945 6.427 1.00 0.00 N ATOM 663 CA LYS A 42 -0.195 -9.294 7.562 1.00 0.00 C ATOM 664 C LYS A 42 -1.228 -8.203 7.827 1.00 0.00 C ATOM 665 O LYS A 42 -0.937 -7.014 7.691 1.00 0.00 O ATOM 666 CB LYS A 42 0.654 -9.531 8.811 1.00 0.00 C ATOM 667 CG LYS A 42 -0.116 -10.090 9.999 1.00 0.00 C ATOM 668 CD LYS A 42 0.805 -10.352 11.182 1.00 0.00 C ATOM 669 CE LYS A 42 0.060 -11.026 12.326 1.00 0.00 C ATOM 670 NZ LYS A 42 0.944 -11.269 13.498 1.00 0.00 N ATOM 0 H LYS A 42 0.683 -7.947 6.218 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.723 -10.216 7.318 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.462 -10.219 8.561 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.117 -8.589 9.105 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.897 -9.388 10.292 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.612 -11.016 9.710 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.636 -10.982 10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.232 -9.411 11.528 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.781 -10.402 12.629 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.354 -11.973 11.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.399 -11.729 14.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.733 -11.885 13.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.319 -10.363 13.844 1.00 0.00 H new ATOM 684 N ASP A 43 -2.432 -8.613 8.207 1.00 0.00 N ATOM 685 CA ASP A 43 -3.606 -7.754 8.093 1.00 0.00 C ATOM 686 C ASP A 43 -3.724 -6.833 9.303 1.00 0.00 C ATOM 687 O ASP A 43 -4.464 -5.850 9.278 1.00 0.00 O ATOM 688 CB ASP A 43 -4.876 -8.593 7.943 1.00 0.00 C ATOM 689 CG ASP A 43 -5.012 -9.294 6.597 1.00 0.00 C ATOM 690 OD1 ASP A 43 -4.297 -8.939 5.690 1.00 0.00 O ATOM 691 OD2 ASP A 43 -5.711 -10.277 6.529 1.00 0.00 O ATOM 0 H ASP A 43 -2.622 -9.536 8.597 1.00 0.00 H new ATOM 0 HA ASP A 43 -3.487 -7.139 7.201 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.897 -9.343 8.733 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.742 -7.949 8.093 1.00 0.00 H new ATOM 696 N ALA A 44 -2.990 -7.159 10.363 1.00 0.00 N ATOM 697 CA ALA A 44 -3.196 -6.526 11.658 1.00 0.00 C ATOM 698 C ALA A 44 -2.441 -5.204 11.752 1.00 0.00 C ATOM 699 O ALA A 44 -2.461 -4.539 12.786 1.00 0.00 O ATOM 700 CB ALA A 44 -2.764 -7.462 12.778 1.00 0.00 C ATOM 0 H ALA A 44 -2.248 -7.858 10.349 1.00 0.00 H new ATOM 0 HA ALA A 44 -4.260 -6.315 11.764 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.924 -6.976 13.740 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.352 -8.379 12.733 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.707 -7.702 12.664 1.00 0.00 H new ATOM 706 N ALA A 45 -1.778 -4.830 10.663 1.00 0.00 N ATOM 707 CA ALA A 45 -0.961 -3.622 10.643 1.00 0.00 C ATOM 708 C ALA A 45 -0.484 -3.306 9.230 1.00 0.00 C ATOM 709 O ALA A 45 0.116 -4.149 8.564 1.00 0.00 O ATOM 710 CB ALA A 45 0.226 -3.774 11.582 1.00 0.00 C ATOM 0 H ALA A 45 -1.790 -5.346 9.783 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.576 -2.790 10.985 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.828 -2.866 11.558 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.133 -3.945 12.597 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.835 -4.621 11.265 1.00 0.00 H new ATOM 716 N VAL A 46 -0.756 -2.086 8.778 1.00 0.00 N ATOM 717 CA VAL A 46 -0.082 -1.537 7.607 1.00 0.00 C ATOM 718 C VAL A 46 0.239 -0.059 7.800 1.00 0.00 C ATOM 719 O VAL A 46 -0.593 0.712 8.280 1.00 0.00 O ATOM 720 CB VAL A 46 -0.934 -1.705 6.335 1.00 0.00 C ATOM 721 CG1 VAL A 46 -0.224 -1.100 5.133 1.00 0.00 C ATOM 722 CG2 VAL A 46 -1.237 -3.175 6.088 1.00 0.00 C ATOM 0 H VAL A 46 -1.438 -1.459 9.205 1.00 0.00 H new ATOM 0 HA VAL A 46 0.847 -2.095 7.487 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.876 -1.177 6.480 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.841 -1.228 4.244 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.055 -0.037 5.307 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.733 -1.600 4.986 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.840 -3.276 5.185 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.303 -3.723 5.964 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.786 -3.581 6.938 1.00 0.00 H new ATOM 732 N THR A 47 1.452 0.331 7.423 1.00 0.00 N ATOM 733 CA THR A 47 1.827 1.740 7.393 1.00 0.00 C ATOM 734 C THR A 47 2.648 2.064 6.151 1.00 0.00 C ATOM 735 O THR A 47 3.400 1.226 5.655 1.00 0.00 O ATOM 736 CB THR A 47 2.630 2.138 8.646 1.00 0.00 C ATOM 737 OG1 THR A 47 2.790 3.562 8.681 1.00 0.00 O ATOM 738 CG2 THR A 47 4.000 1.478 8.632 1.00 0.00 C ATOM 0 H THR A 47 2.192 -0.309 7.134 1.00 0.00 H new ATOM 0 HA THR A 47 0.899 2.312 7.371 1.00 0.00 H new ATOM 0 HB THR A 47 2.086 1.805 9.530 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.070 3.959 9.214 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.554 1.770 9.524 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.882 0.395 8.617 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.548 1.796 7.745 1.00 0.00 H new ATOM 746 N PHE A 48 2.499 3.287 5.652 1.00 0.00 N ATOM 747 CA PHE A 48 3.020 3.645 4.337 1.00 0.00 C ATOM 748 C PHE A 48 3.386 5.126 4.280 1.00 0.00 C ATOM 749 O PHE A 48 3.024 5.898 5.168 1.00 0.00 O ATOM 750 CB PHE A 48 1.999 3.311 3.248 1.00 0.00 C ATOM 751 CG PHE A 48 0.714 4.081 3.363 1.00 0.00 C ATOM 752 CD1 PHE A 48 -0.321 3.618 4.162 1.00 0.00 C ATOM 753 CD2 PHE A 48 0.539 5.272 2.675 1.00 0.00 C ATOM 754 CE1 PHE A 48 -1.503 4.325 4.269 1.00 0.00 C ATOM 755 CE2 PHE A 48 -0.642 5.982 2.781 1.00 0.00 C ATOM 756 CZ PHE A 48 -1.663 5.508 3.577 1.00 0.00 C ATOM 0 H PHE A 48 2.022 4.047 6.138 1.00 0.00 H new ATOM 0 HA PHE A 48 3.924 3.062 4.162 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.444 3.509 2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.777 2.245 3.286 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.201 2.693 4.707 1.00 0.00 H new ATOM 0 HD2 PHE A 48 1.334 5.649 2.049 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.301 3.952 4.894 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.765 6.909 2.240 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.587 6.062 3.659 1.00 0.00 H new ATOM 766 N GLU A 49 4.104 5.512 3.231 1.00 0.00 N ATOM 767 CA GLU A 49 4.290 6.922 2.912 1.00 0.00 C ATOM 768 C GLU A 49 3.372 7.346 1.767 1.00 0.00 C ATOM 769 O GLU A 49 3.337 6.725 0.704 1.00 0.00 O ATOM 770 CB GLU A 49 5.750 7.204 2.551 1.00 0.00 C ATOM 771 CG GLU A 49 6.729 7.018 3.701 1.00 0.00 C ATOM 772 CD GLU A 49 8.145 7.270 3.261 1.00 0.00 C ATOM 773 OE1 GLU A 49 8.346 7.545 2.103 1.00 0.00 O ATOM 774 OE2 GLU A 49 9.011 7.298 4.103 1.00 0.00 O ATOM 0 H GLU A 49 4.566 4.869 2.588 1.00 0.00 H new ATOM 0 HA GLU A 49 4.030 7.505 3.796 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.042 6.548 1.731 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.830 8.227 2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.472 7.698 4.513 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.643 6.005 4.094 1.00 0.00 H new ATOM 781 N PRO A 50 2.611 8.427 1.990 1.00 0.00 N ATOM 782 CA PRO A 50 1.589 8.884 1.041 1.00 0.00 C ATOM 783 C PRO A 50 2.198 9.532 -0.198 1.00 0.00 C ATOM 784 O PRO A 50 3.159 10.296 -0.103 1.00 0.00 O ATOM 785 CB PRO A 50 0.753 9.880 1.852 1.00 0.00 C ATOM 786 CG PRO A 50 1.683 10.373 2.908 1.00 0.00 C ATOM 787 CD PRO A 50 2.546 9.191 3.263 1.00 0.00 C ATOM 0 HA PRO A 50 0.995 8.059 0.648 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.392 10.697 1.227 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.124 9.401 2.287 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.286 11.205 2.544 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.134 10.734 3.778 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.536 9.501 3.598 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.108 8.599 4.067 1.00 0.00 H new ATOM 795 N THR A 51 1.631 9.225 -1.360 1.00 0.00 N ATOM 796 CA THR A 51 2.101 9.798 -2.614 1.00 0.00 C ATOM 797 C THR A 51 0.943 10.051 -3.572 1.00 0.00 C ATOM 798 O THR A 51 -0.195 9.662 -3.304 1.00 0.00 O ATOM 799 CB THR A 51 3.133 8.883 -3.301 1.00 0.00 C ATOM 800 OG1 THR A 51 2.502 7.658 -3.695 1.00 0.00 O ATOM 801 CG2 THR A 51 4.284 8.576 -2.357 1.00 0.00 C ATOM 0 H THR A 51 0.845 8.582 -1.458 1.00 0.00 H new ATOM 0 HA THR A 51 2.578 10.747 -2.367 1.00 0.00 H new ATOM 0 HB THR A 51 3.524 9.396 -4.179 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.864 7.381 -3.004 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.003 7.929 -2.859 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.774 9.505 -2.066 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.902 8.073 -1.468 1.00 0.00 H new ATOM 809 N THR A 52 1.236 10.705 -4.691 1.00 0.00 N ATOM 810 CA THR A 52 0.215 11.024 -5.682 1.00 0.00 C ATOM 811 C THR A 52 0.781 10.958 -7.096 1.00 0.00 C ATOM 812 O THR A 52 1.894 11.414 -7.351 1.00 0.00 O ATOM 813 CB THR A 52 -0.378 12.425 -5.443 1.00 0.00 C ATOM 814 OG1 THR A 52 -1.379 12.707 -6.428 1.00 0.00 O ATOM 815 CG2 THR A 52 0.708 13.490 -5.498 1.00 0.00 C ATOM 0 H THR A 52 2.173 11.025 -4.934 1.00 0.00 H new ATOM 0 HA THR A 52 -0.574 10.280 -5.575 1.00 0.00 H new ATOM 0 HB THR A 52 -0.829 12.440 -4.451 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.753 13.599 -6.269 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.265 14.471 -5.326 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.454 13.289 -4.729 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.184 13.474 -6.478 1.00 0.00 H new ATOM 823 N ASN A 53 0.006 10.387 -8.012 1.00 0.00 N ATOM 824 CA ASN A 53 0.348 10.417 -9.429 1.00 0.00 C ATOM 825 C ASN A 53 -0.750 11.097 -10.240 1.00 0.00 C ATOM 826 O ASN A 53 -1.875 11.260 -9.768 1.00 0.00 O ATOM 827 CB ASN A 53 0.614 9.023 -9.966 1.00 0.00 C ATOM 828 CG ASN A 53 1.679 8.276 -9.214 1.00 0.00 C ATOM 829 OD1 ASN A 53 2.849 8.677 -9.192 1.00 0.00 O ATOM 830 ND2 ASN A 53 1.300 7.151 -8.665 1.00 0.00 N ATOM 0 H ASN A 53 -0.863 9.898 -7.798 1.00 0.00 H new ATOM 0 HA ASN A 53 1.265 10.998 -9.530 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.312 8.448 -9.933 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.906 9.097 -11.014 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.982 6.560 -8.191 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.322 6.865 -8.711 1.00 0.00 H new ATOM 837 N ASN A 54 -0.417 11.492 -11.465 1.00 0.00 N ATOM 838 CA ASN A 54 -1.401 12.059 -12.380 1.00 0.00 C ATOM 839 C ASN A 54 -2.424 11.006 -12.799 1.00 0.00 C ATOM 840 O ASN A 54 -3.534 11.335 -13.216 1.00 0.00 O ATOM 841 CB ASN A 54 -0.738 12.666 -13.603 1.00 0.00 C ATOM 842 CG ASN A 54 -0.012 13.953 -13.321 1.00 0.00 C ATOM 843 OD1 ASN A 54 -0.278 14.633 -12.323 1.00 0.00 O ATOM 844 ND2 ASN A 54 0.842 14.331 -14.237 1.00 0.00 N ATOM 0 H ASN A 54 0.527 11.430 -11.847 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.920 12.856 -11.848 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -0.034 11.945 -14.019 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.497 12.846 -14.365 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.325 15.225 -14.147 1.00 0.00 H new ATOM 0 HD22 ASN A 54 1.025 13.732 -15.042 1.00 0.00 H new ATOM 851 N LYS A 55 -2.042 9.740 -12.683 1.00 0.00 N ATOM 852 CA LYS A 55 -2.922 8.638 -13.053 1.00 0.00 C ATOM 853 C LYS A 55 -3.678 8.113 -11.836 1.00 0.00 C ATOM 854 O LYS A 55 -4.536 7.240 -11.956 1.00 0.00 O ATOM 855 CB LYS A 55 -2.124 7.508 -13.706 1.00 0.00 C ATOM 856 CG LYS A 55 -1.477 7.880 -15.034 1.00 0.00 C ATOM 857 CD LYS A 55 -0.713 6.705 -15.626 1.00 0.00 C ATOM 858 CE LYS A 55 -0.041 7.086 -16.937 1.00 0.00 C ATOM 859 NZ LYS A 55 0.677 5.935 -17.548 1.00 0.00 N ATOM 0 H LYS A 55 -1.128 9.451 -12.335 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.648 9.015 -13.773 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.346 7.183 -13.015 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.786 6.657 -13.864 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.244 8.208 -15.735 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.799 8.721 -14.888 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.039 6.363 -14.915 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.396 5.872 -15.794 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.791 7.458 -17.635 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.662 7.900 -16.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.121 6.236 -18.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.410 5.596 -16.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.002 5.167 -17.740 1.00 0.00 H new ATOM 873 N GLY A 56 -3.354 8.654 -10.665 1.00 0.00 N ATOM 874 CA GLY A 56 -4.060 8.277 -9.454 1.00 0.00 C ATOM 875 C GLY A 56 -3.155 8.261 -8.238 1.00 0.00 C ATOM 876 O GLY A 56 -1.930 8.293 -8.365 1.00 0.00 O ATOM 0 H GLY A 56 -2.616 9.346 -10.534 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.881 8.974 -9.283 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.502 7.290 -9.587 1.00 0.00 H new ATOM 880 N LEU A 57 -3.756 8.213 -7.055 1.00 0.00 N ATOM 881 CA LEU A 57 -2.999 8.241 -5.809 1.00 0.00 C ATOM 882 C LEU A 57 -2.336 6.893 -5.545 1.00 0.00 C ATOM 883 O LEU A 57 -2.932 5.840 -5.777 1.00 0.00 O ATOM 884 CB LEU A 57 -3.914 8.626 -4.639 1.00 0.00 C ATOM 885 CG LEU A 57 -4.583 10.001 -4.760 1.00 0.00 C ATOM 886 CD1 LEU A 57 -5.546 10.217 -3.600 1.00 0.00 C ATOM 887 CD2 LEU A 57 -3.516 11.086 -4.783 1.00 0.00 C ATOM 0 H LEU A 57 -4.767 8.154 -6.932 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.215 8.992 -5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.692 7.868 -4.542 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.330 8.603 -3.719 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.151 10.048 -5.689 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.016 11.196 -3.695 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -6.313 9.443 -3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.999 10.167 -2.659 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.992 12.063 -4.869 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.936 11.045 -3.861 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.855 10.928 -5.635 1.00 0.00 H new ATOM 899 N SER A 58 -1.101 6.933 -5.055 1.00 0.00 N ATOM 900 CA SER A 58 -0.344 5.714 -4.790 1.00 0.00 C ATOM 901 C SER A 58 0.227 5.726 -3.375 1.00 0.00 C ATOM 902 O SER A 58 0.312 6.776 -2.737 1.00 0.00 O ATOM 903 CB SER A 58 0.768 5.555 -5.809 1.00 0.00 C ATOM 904 OG SER A 58 0.270 5.354 -7.104 1.00 0.00 O ATOM 0 H SER A 58 -0.603 7.795 -4.833 1.00 0.00 H new ATOM 0 HA SER A 58 -1.021 4.864 -4.875 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.400 6.443 -5.798 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.399 4.712 -5.528 1.00 0.00 H new ATOM 0 HG SER A 58 -0.180 4.485 -7.150 1.00 0.00 H new ATOM 910 N ALA A 59 0.616 4.552 -2.891 1.00 0.00 N ATOM 911 CA ALA A 59 1.206 4.430 -1.564 1.00 0.00 C ATOM 912 C ALA A 59 2.524 3.666 -1.616 1.00 0.00 C ATOM 913 O ALA A 59 2.574 2.523 -2.069 1.00 0.00 O ATOM 914 CB ALA A 59 0.234 3.743 -0.616 1.00 0.00 C ATOM 0 H ALA A 59 0.533 3.671 -3.398 1.00 0.00 H new ATOM 0 HA ALA A 59 1.413 5.434 -1.192 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.687 3.658 0.372 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.682 4.330 -0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.001 2.748 -0.994 1.00 0.00 H new ATOM 920 N TYR A 60 3.591 4.307 -1.150 1.00 0.00 N ATOM 921 CA TYR A 60 4.934 3.755 -1.289 1.00 0.00 C ATOM 922 C TYR A 60 5.518 3.394 0.074 1.00 0.00 C ATOM 923 O TYR A 60 5.018 3.828 1.111 1.00 0.00 O ATOM 924 CB TYR A 60 5.849 4.747 -2.010 1.00 0.00 C ATOM 925 CG TYR A 60 5.485 4.976 -3.460 1.00 0.00 C ATOM 926 CD1 TYR A 60 4.632 4.107 -4.126 1.00 0.00 C ATOM 927 CD2 TYR A 60 5.993 6.061 -4.158 1.00 0.00 C ATOM 928 CE1 TYR A 60 4.296 4.311 -5.450 1.00 0.00 C ATOM 929 CE2 TYR A 60 5.664 6.276 -5.482 1.00 0.00 C ATOM 930 CZ TYR A 60 4.815 5.398 -6.125 1.00 0.00 C ATOM 931 OH TYR A 60 4.483 5.607 -7.444 1.00 0.00 O ATOM 0 H TYR A 60 3.552 5.208 -0.673 1.00 0.00 H new ATOM 0 HA TYR A 60 4.865 2.845 -1.885 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.820 5.701 -1.484 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.875 4.384 -1.956 1.00 0.00 H new ATOM 0 HD1 TYR A 60 4.224 3.257 -3.600 1.00 0.00 H new ATOM 0 HD2 TYR A 60 6.657 6.750 -3.658 1.00 0.00 H new ATOM 0 HE1 TYR A 60 3.632 3.625 -5.954 1.00 0.00 H new ATOM 0 HE2 TYR A 60 6.069 7.126 -6.011 1.00 0.00 H new ATOM 0 HH TYR A 60 4.931 6.415 -7.770 1.00 0.00 H new ATOM 941 N ALA A 61 6.580 2.595 0.061 1.00 0.00 N ATOM 942 CA ALA A 61 7.279 2.234 1.289 1.00 0.00 C ATOM 943 C ALA A 61 6.322 1.623 2.306 1.00 0.00 C ATOM 944 O ALA A 61 6.233 2.082 3.443 1.00 0.00 O ATOM 945 CB ALA A 61 7.971 3.453 1.880 1.00 0.00 C ATOM 0 H ALA A 61 6.975 2.186 -0.786 1.00 0.00 H new ATOM 0 HA ALA A 61 8.032 1.486 1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.489 3.169 2.796 1.00 0.00 H new ATOM 0 HB2 ALA A 61 8.692 3.846 1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.229 4.219 2.105 1.00 0.00 H new ATOM 951 N VAL A 62 5.606 0.583 1.886 1.00 0.00 N ATOM 952 CA VAL A 62 4.595 -0.040 2.733 1.00 0.00 C ATOM 953 C VAL A 62 5.222 -1.048 3.689 1.00 0.00 C ATOM 954 O VAL A 62 6.032 -1.882 3.285 1.00 0.00 O ATOM 955 CB VAL A 62 3.512 -0.746 1.895 1.00 0.00 C ATOM 956 CG1 VAL A 62 2.527 -1.470 2.800 1.00 0.00 C ATOM 957 CG2 VAL A 62 2.787 0.256 1.010 1.00 0.00 C ATOM 0 H VAL A 62 5.708 0.155 0.966 1.00 0.00 H new ATOM 0 HA VAL A 62 4.131 0.761 3.308 1.00 0.00 H new ATOM 0 HB VAL A 62 3.996 -1.483 1.255 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.769 -1.963 2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 62 3.058 -2.215 3.393 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.048 -0.751 3.465 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.025 -0.260 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.314 1.016 1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 62 3.501 0.731 0.338 1.00 0.00 H new ATOM 967 N LYS A 63 4.843 -0.965 4.960 1.00 0.00 N ATOM 968 CA LYS A 63 5.514 -1.721 6.010 1.00 0.00 C ATOM 969 C LYS A 63 4.500 -2.395 6.929 1.00 0.00 C ATOM 970 O LYS A 63 3.508 -1.785 7.330 1.00 0.00 O ATOM 971 CB LYS A 63 6.438 -0.810 6.820 1.00 0.00 C ATOM 972 CG LYS A 63 7.615 -0.247 6.034 1.00 0.00 C ATOM 973 CD LYS A 63 8.505 0.618 6.913 1.00 0.00 C ATOM 974 CE LYS A 63 9.665 1.203 6.123 1.00 0.00 C ATOM 975 NZ LYS A 63 10.533 2.070 6.965 1.00 0.00 N ATOM 0 H LYS A 63 4.074 -0.381 5.288 1.00 0.00 H new ATOM 0 HA LYS A 63 6.115 -2.497 5.535 1.00 0.00 H new ATOM 0 HB2 LYS A 63 5.853 0.019 7.218 1.00 0.00 H new ATOM 0 HB3 LYS A 63 6.821 -1.369 7.674 1.00 0.00 H new ATOM 0 HG2 LYS A 63 8.200 -1.066 5.615 1.00 0.00 H new ATOM 0 HG3 LYS A 63 7.246 0.343 5.195 1.00 0.00 H new ATOM 0 HD2 LYS A 63 7.915 1.425 7.348 1.00 0.00 H new ATOM 0 HD3 LYS A 63 8.890 0.023 7.741 1.00 0.00 H new ATOM 0 HE2 LYS A 63 10.261 0.394 5.702 1.00 0.00 H new ATOM 0 HE3 LYS A 63 9.277 1.783 5.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 11.311 2.448 6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 9.971 2.857 7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 10.925 1.511 7.750 1.00 0.00 H new ATOM 989 N VAL A 64 4.756 -3.657 7.260 1.00 0.00 N ATOM 990 CA VAL A 64 3.921 -4.381 8.212 1.00 0.00 C ATOM 991 C VAL A 64 4.541 -4.370 9.605 1.00 0.00 C ATOM 992 O VAL A 64 5.690 -4.776 9.787 1.00 0.00 O ATOM 993 CB VAL A 64 3.695 -5.839 7.771 1.00 0.00 C ATOM 994 CG1 VAL A 64 2.886 -6.593 8.816 1.00 0.00 C ATOM 995 CG2 VAL A 64 2.993 -5.885 6.423 1.00 0.00 C ATOM 0 H VAL A 64 5.534 -4.199 6.884 1.00 0.00 H new ATOM 0 HA VAL A 64 2.959 -3.869 8.241 1.00 0.00 H new ATOM 0 HB VAL A 64 4.667 -6.322 7.672 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.736 -7.621 8.488 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.423 -6.590 9.764 1.00 0.00 H new ATOM 0 HG13 VAL A 64 1.918 -6.109 8.946 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.841 -6.923 6.127 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.028 -5.384 6.498 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.606 -5.381 5.676 1.00 0.00 H new ATOM 1005 N VAL A 65 3.774 -3.907 10.585 1.00 0.00 N ATOM 1006 CA VAL A 65 4.303 -3.662 11.921 1.00 0.00 C ATOM 1007 C VAL A 65 3.973 -4.815 12.863 1.00 0.00 C ATOM 1008 O VAL A 65 2.811 -5.127 13.117 1.00 0.00 O ATOM 1009 CB VAL A 65 3.753 -2.351 12.515 1.00 0.00 C ATOM 1010 CG1 VAL A 65 4.300 -2.133 13.918 1.00 0.00 C ATOM 1011 CG2 VAL A 65 4.102 -1.173 11.620 1.00 0.00 C ATOM 0 H VAL A 65 2.782 -3.693 10.479 1.00 0.00 H new ATOM 0 HA VAL A 65 5.385 -3.577 11.821 1.00 0.00 H new ATOM 0 HB VAL A 65 2.667 -2.428 12.575 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.902 -1.203 14.323 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.003 -2.964 14.558 1.00 0.00 H new ATOM 0 HG13 VAL A 65 5.388 -2.076 13.880 1.00 0.00 H new ATOM 0 HG21 VAL A 65 3.706 -0.256 12.055 1.00 0.00 H new ATOM 0 HG22 VAL A 65 5.185 -1.093 11.530 1.00 0.00 H new ATOM 0 HG23 VAL A 65 3.666 -1.324 10.633 1.00 0.00 H new