USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 493 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 16 LYS NZ :NH3+ -112:sc= 1.04 (180deg=-0.0453) USER MOD Set 1.2: A 19 ASN : amide:sc= 0.19 K(o=1.2,f=-11!) USER MOD Single : A 1 LEU N :NH3+ 131:sc= 0.144 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.84 K(o=0.84,f=-2.6!) USER MOD Single : A 5 GLN : amide:sc= -0.0048 K(o=-0.0048,f=-0.56) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= 1.11 (180deg=0.504) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= -1.13 (180deg=-1.29) USER MOD Single : A 24 MET CE :methyl 178:sc= 0 (180deg=-0.00493) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0184 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -77:sc= 0.938 USER MOD Single : A 46 SER OG : rot -34:sc= 1.64 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 53:sc= 0.46 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.648 X(o=-0.65,f=-0.29) USER MOD Single : A 56 THR OG1 : rot 24:sc= 1.03 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 58 LYS NZ :NH3+ 157:sc= 0.187 (180deg=0.0575) USER MOD Single : A 60 ASN : amide:sc= -0.897 K(o=-0.9,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.890 -4.323 -3.619 1.00 0.73 N ATOM 2 CA LEU A 1 -11.421 -4.389 -3.559 1.00 0.57 C ATOM 3 C LEU A 1 -11.053 -4.942 -2.194 1.00 0.54 C ATOM 4 O LEU A 1 -11.803 -4.700 -1.249 1.00 0.65 O ATOM 5 CB LEU A 1 -10.813 -2.993 -3.749 1.00 0.49 C ATOM 6 CG LEU A 1 -9.288 -2.940 -3.552 1.00 0.47 C ATOM 7 CD1 LEU A 1 -8.550 -3.638 -4.699 1.00 0.56 C ATOM 8 CD2 LEU A 1 -8.885 -1.467 -3.517 1.00 0.49 C ATOM 0 H1 LEU A 1 -13.182 -3.384 -3.957 1.00 0.73 H new ATOM 0 H2 LEU A 1 -13.244 -5.051 -4.272 1.00 0.73 H new ATOM 0 H3 LEU A 1 -13.284 -4.487 -2.671 1.00 0.73 H new ATOM 0 HA LEU A 1 -11.032 -5.027 -4.353 1.00 0.57 H new ATOM 0 HB2 LEU A 1 -11.052 -2.638 -4.752 1.00 0.49 H new ATOM 0 HB3 LEU A 1 -11.283 -2.305 -3.047 1.00 0.49 H new ATOM 0 HG LEU A 1 -9.022 -3.453 -2.628 1.00 0.47 H new ATOM 0 HD11 LEU A 1 -7.475 -3.582 -4.528 1.00 0.56 H new ATOM 0 HD12 LEU A 1 -8.856 -4.683 -4.746 1.00 0.56 H new ATOM 0 HD13 LEU A 1 -8.793 -3.146 -5.641 1.00 0.56 H new ATOM 0 HD21 LEU A 1 -7.807 -1.388 -3.378 1.00 0.49 H new ATOM 0 HD22 LEU A 1 -9.166 -0.991 -4.456 1.00 0.49 H new ATOM 0 HD23 LEU A 1 -9.394 -0.970 -2.692 1.00 0.49 H new ATOM 20 N LYS A 2 -9.946 -5.679 -2.101 1.00 0.51 N ATOM 21 CA LYS A 2 -9.368 -6.107 -0.843 1.00 0.53 C ATOM 22 C LYS A 2 -7.874 -5.856 -0.918 1.00 0.62 C ATOM 23 O LYS A 2 -7.298 -5.959 -2.003 1.00 0.71 O ATOM 24 CB LYS A 2 -9.651 -7.594 -0.621 1.00 0.61 C ATOM 25 CG LYS A 2 -11.151 -7.799 -0.402 1.00 1.33 C ATOM 26 CD LYS A 2 -11.497 -9.275 -0.185 1.00 1.22 C ATOM 27 CE LYS A 2 -11.572 -10.040 -1.513 1.00 1.74 C ATOM 28 NZ LYS A 2 -12.041 -11.426 -1.317 1.00 2.26 N ATOM 0 H LYS A 2 -9.422 -5.997 -2.917 1.00 0.51 H new ATOM 0 HA LYS A 2 -9.801 -5.555 -0.009 1.00 0.53 H new ATOM 0 HB2 LYS A 2 -9.316 -8.172 -1.482 1.00 0.61 H new ATOM 0 HB3 LYS A 2 -9.093 -7.957 0.243 1.00 0.61 H new ATOM 0 HG2 LYS A 2 -11.475 -7.219 0.462 1.00 1.33 H new ATOM 0 HG3 LYS A 2 -11.699 -7.420 -1.264 1.00 1.33 H new ATOM 0 HD2 LYS A 2 -10.746 -9.734 0.458 1.00 1.22 H new ATOM 0 HD3 LYS A 2 -12.452 -9.353 0.334 1.00 1.22 H new ATOM 0 HE2 LYS A 2 -12.245 -9.521 -2.195 1.00 1.74 H new ATOM 0 HE3 LYS A 2 -10.589 -10.051 -1.983 1.00 1.74 H new ATOM 0 HZ1 LYS A 2 -12.079 -11.913 -2.235 1.00 2.26 H new ATOM 0 HZ2 LYS A 2 -11.385 -11.929 -0.686 1.00 2.26 H new ATOM 0 HZ3 LYS A 2 -12.990 -11.414 -0.891 1.00 2.26 H new ATOM 42 N CYS A 3 -7.270 -5.526 0.222 1.00 0.80 N ATOM 43 CA CYS A 3 -5.864 -5.168 0.296 1.00 1.05 C ATOM 44 C CYS A 3 -5.233 -5.957 1.429 1.00 0.99 C ATOM 45 O CYS A 3 -5.873 -6.202 2.452 1.00 1.11 O ATOM 46 CB CYS A 3 -5.705 -3.671 0.549 1.00 1.41 C ATOM 47 SG CYS A 3 -6.386 -2.584 -0.714 1.00 1.86 S ATOM 0 H CYS A 3 -7.749 -5.501 1.122 1.00 0.80 H new ATOM 0 HA CYS A 3 -5.373 -5.403 -0.648 1.00 1.05 H new ATOM 0 HB2 CYS A 3 -6.178 -3.431 1.501 1.00 1.41 H new ATOM 0 HB3 CYS A 3 -4.643 -3.451 0.656 1.00 1.41 H new ATOM 52 N ASN A 4 -3.980 -6.350 1.228 1.00 0.93 N ATOM 53 CA ASN A 4 -3.142 -6.978 2.232 1.00 0.94 C ATOM 54 C ASN A 4 -2.895 -6.000 3.373 1.00 1.06 C ATOM 55 O ASN A 4 -3.013 -4.786 3.195 1.00 1.27 O ATOM 56 CB ASN A 4 -1.788 -7.366 1.627 1.00 1.14 C ATOM 57 CG ASN A 4 -1.942 -8.275 0.416 1.00 1.16 C ATOM 58 OD1 ASN A 4 -2.561 -9.332 0.508 1.00 1.46 O ATOM 59 ND2 ASN A 4 -1.419 -7.849 -0.731 1.00 1.36 N ATOM 0 H ASN A 4 -3.508 -6.235 0.331 1.00 0.93 H new ATOM 0 HA ASN A 4 -3.650 -7.870 2.598 1.00 0.94 H new ATOM 0 HB2 ASN A 4 -1.249 -6.464 1.337 1.00 1.14 H new ATOM 0 HB3 ASN A 4 -1.184 -7.869 2.383 1.00 1.14 H new ATOM 0 HD21 ASN A 4 -1.525 -8.407 -1.578 1.00 1.36 H new ATOM 0 HD22 ASN A 4 -0.912 -6.964 -0.763 1.00 1.36 H new ATOM 66 N GLN A 5 -2.460 -6.531 4.512 1.00 1.12 N ATOM 67 CA GLN A 5 -1.655 -5.778 5.461 1.00 1.18 C ATOM 68 C GLN A 5 -0.355 -6.535 5.708 1.00 1.22 C ATOM 69 O GLN A 5 -0.340 -7.762 5.710 1.00 1.87 O ATOM 70 CB GLN A 5 -2.406 -5.537 6.768 1.00 1.80 C ATOM 71 CG GLN A 5 -3.844 -5.088 6.498 1.00 2.44 C ATOM 72 CD GLN A 5 -4.514 -4.636 7.784 1.00 3.64 C ATOM 73 OE1 GLN A 5 -5.007 -5.451 8.558 1.00 4.37 O ATOM 74 NE2 GLN A 5 -4.544 -3.329 8.021 1.00 4.63 N ATOM 0 H GLN A 5 -2.656 -7.490 4.800 1.00 1.12 H new ATOM 0 HA GLN A 5 -1.434 -4.796 5.042 1.00 1.18 H new ATOM 0 HB2 GLN A 5 -2.412 -6.451 7.362 1.00 1.80 H new ATOM 0 HB3 GLN A 5 -1.888 -4.778 7.355 1.00 1.80 H new ATOM 0 HG2 GLN A 5 -3.846 -4.273 5.775 1.00 2.44 H new ATOM 0 HG3 GLN A 5 -4.410 -5.908 6.056 1.00 2.44 H new ATOM 0 HE21 GLN A 5 -4.124 -2.680 7.355 1.00 4.63 H new ATOM 0 HE22 GLN A 5 -4.987 -2.974 8.869 1.00 4.63 H new ATOM 83 N LEU A 6 0.729 -5.783 5.895 1.00 1.15 N ATOM 84 CA LEU A 6 2.097 -6.280 5.953 1.00 1.33 C ATOM 85 C LEU A 6 2.434 -7.205 4.775 1.00 1.52 C ATOM 86 O LEU A 6 1.824 -7.120 3.711 1.00 2.10 O ATOM 87 CB LEU A 6 2.360 -6.892 7.335 1.00 2.03 C ATOM 88 CG LEU A 6 1.941 -5.942 8.467 1.00 2.01 C ATOM 89 CD1 LEU A 6 2.382 -6.563 9.792 1.00 2.82 C ATOM 90 CD2 LEU A 6 2.550 -4.543 8.295 1.00 1.84 C ATOM 0 H LEU A 6 0.673 -4.772 6.015 1.00 1.15 H new ATOM 0 HA LEU A 6 2.789 -5.446 5.835 1.00 1.33 H new ATOM 0 HB2 LEU A 6 1.814 -7.831 7.427 1.00 2.03 H new ATOM 0 HB3 LEU A 6 3.419 -7.129 7.432 1.00 2.03 H new ATOM 0 HG LEU A 6 0.859 -5.814 8.447 1.00 2.01 H new ATOM 0 HD11 LEU A 6 2.096 -5.907 10.614 1.00 2.82 H new ATOM 0 HD12 LEU A 6 1.901 -7.533 9.917 1.00 2.82 H new ATOM 0 HD13 LEU A 6 3.464 -6.692 9.791 1.00 2.82 H new ATOM 0 HD21 LEU A 6 2.229 -3.903 9.116 1.00 1.84 H new ATOM 0 HD22 LEU A 6 3.637 -4.617 8.297 1.00 1.84 H new ATOM 0 HD23 LEU A 6 2.217 -4.115 7.350 1.00 1.84 H new ATOM 102 N ILE A 7 3.475 -8.025 4.911 1.00 1.85 N ATOM 103 CA ILE A 7 3.891 -8.941 3.858 1.00 2.63 C ATOM 104 C ILE A 7 2.834 -9.989 3.472 1.00 2.96 C ATOM 105 O ILE A 7 2.543 -10.149 2.287 1.00 3.47 O ATOM 106 CB ILE A 7 5.294 -9.512 4.152 1.00 3.18 C ATOM 107 CG1 ILE A 7 6.359 -8.421 3.950 1.00 3.57 C ATOM 108 CG2 ILE A 7 5.599 -10.744 3.288 1.00 4.36 C ATOM 109 CD1 ILE A 7 7.605 -8.709 4.791 1.00 3.33 C ATOM 0 H ILE A 7 4.050 -8.071 5.752 1.00 1.85 H new ATOM 0 HA ILE A 7 3.979 -8.357 2.942 1.00 2.63 H new ATOM 0 HB ILE A 7 5.315 -9.838 5.192 1.00 3.18 H new ATOM 0 HG12 ILE A 7 6.632 -8.365 2.896 1.00 3.57 H new ATOM 0 HG13 ILE A 7 5.947 -7.450 4.225 1.00 3.57 H new ATOM 0 HG21 ILE A 7 6.596 -11.117 3.525 1.00 4.36 H new ATOM 0 HG22 ILE A 7 4.863 -11.522 3.491 1.00 4.36 H new ATOM 0 HG23 ILE A 7 5.555 -10.469 2.234 1.00 4.36 H new ATOM 0 HD11 ILE A 7 8.342 -7.923 4.630 1.00 3.33 H new ATOM 0 HD12 ILE A 7 7.333 -8.740 5.846 1.00 3.33 H new ATOM 0 HD13 ILE A 7 8.028 -9.669 4.497 1.00 3.33 H new ATOM 121 N PRO A 8 2.307 -10.746 4.439 1.00 2.89 N ATOM 122 CA PRO A 8 1.448 -11.879 4.187 1.00 3.28 C ATOM 123 C PRO A 8 0.046 -11.424 3.768 1.00 2.84 C ATOM 124 O PRO A 8 -0.306 -10.253 3.918 1.00 2.39 O ATOM 125 CB PRO A 8 1.437 -12.677 5.496 1.00 3.52 C ATOM 126 CG PRO A 8 1.897 -11.707 6.586 1.00 3.16 C ATOM 127 CD PRO A 8 2.520 -10.529 5.844 1.00 2.68 C ATOM 0 HA PRO A 8 1.806 -12.493 3.361 1.00 3.28 H new ATOM 0 HB2 PRO A 8 0.439 -13.060 5.711 1.00 3.52 H new ATOM 0 HB3 PRO A 8 2.103 -13.538 5.434 1.00 3.52 H new ATOM 0 HG2 PRO A 8 1.059 -11.384 7.203 1.00 3.16 H new ATOM 0 HG3 PRO A 8 2.620 -12.178 7.252 1.00 3.16 H new ATOM 0 HD2 PRO A 8 2.064 -9.591 6.161 1.00 2.68 H new ATOM 0 HD3 PRO A 8 3.585 -10.456 6.064 1.00 2.68 H new ATOM 135 N PRO A 9 -0.785 -12.349 3.263 1.00 3.06 N ATOM 136 CA PRO A 9 -2.159 -12.063 2.891 1.00 2.77 C ATOM 137 C PRO A 9 -3.047 -11.907 4.134 1.00 2.15 C ATOM 138 O PRO A 9 -4.031 -12.622 4.310 1.00 2.45 O ATOM 139 CB PRO A 9 -2.573 -13.207 1.955 1.00 3.39 C ATOM 140 CG PRO A 9 -1.605 -14.356 2.245 1.00 3.89 C ATOM 141 CD PRO A 9 -0.412 -13.720 2.957 1.00 3.80 C ATOM 0 HA PRO A 9 -2.270 -11.110 2.374 1.00 2.77 H new ATOM 0 HB2 PRO A 9 -3.604 -13.509 2.139 1.00 3.39 H new ATOM 0 HB3 PRO A 9 -2.513 -12.899 0.911 1.00 3.39 H new ATOM 0 HG2 PRO A 9 -2.075 -15.116 2.870 1.00 3.89 H new ATOM 0 HG3 PRO A 9 -1.294 -14.849 1.324 1.00 3.89 H new ATOM 0 HD2 PRO A 9 -0.170 -14.267 3.868 1.00 3.80 H new ATOM 0 HD3 PRO A 9 0.475 -13.747 2.324 1.00 3.80 H new ATOM 149 N PHE A 10 -2.736 -10.930 4.989 1.00 1.82 N ATOM 150 CA PHE A 10 -3.538 -10.579 6.156 1.00 1.50 C ATOM 151 C PHE A 10 -4.564 -9.564 5.691 1.00 1.27 C ATOM 152 O PHE A 10 -4.558 -8.407 6.105 1.00 2.53 O ATOM 153 CB PHE A 10 -2.631 -10.016 7.255 1.00 2.03 C ATOM 154 CG PHE A 10 -1.791 -11.034 8.003 1.00 2.20 C ATOM 155 CD1 PHE A 10 -1.667 -12.368 7.561 1.00 3.46 C ATOM 156 CD2 PHE A 10 -1.170 -10.642 9.203 1.00 2.61 C ATOM 157 CE1 PHE A 10 -0.920 -13.294 8.304 1.00 4.25 C ATOM 158 CE2 PHE A 10 -0.434 -11.574 9.954 1.00 3.15 C ATOM 159 CZ PHE A 10 -0.303 -12.898 9.501 1.00 3.74 C ATOM 0 H PHE A 10 -1.903 -10.351 4.885 1.00 1.82 H new ATOM 0 HA PHE A 10 -4.044 -11.446 6.580 1.00 1.50 H new ATOM 0 HB2 PHE A 10 -1.963 -9.280 6.807 1.00 2.03 H new ATOM 0 HB3 PHE A 10 -3.252 -9.485 7.976 1.00 2.03 H new ATOM 0 HD1 PHE A 10 -2.150 -12.678 6.646 1.00 3.46 H new ATOM 0 HD2 PHE A 10 -1.259 -9.622 9.548 1.00 2.61 H new ATOM 0 HE1 PHE A 10 -0.820 -14.311 7.955 1.00 4.25 H new ATOM 0 HE2 PHE A 10 0.032 -11.273 10.881 1.00 3.15 H new ATOM 0 HZ PHE A 10 0.272 -13.610 10.074 1.00 3.74 H new ATOM 169 N TRP A 11 -5.387 -9.993 4.740 1.00 0.88 N ATOM 170 CA TRP A 11 -6.106 -9.062 3.902 1.00 0.82 C ATOM 171 C TRP A 11 -7.349 -8.546 4.616 1.00 1.09 C ATOM 172 O TRP A 11 -7.946 -9.254 5.426 1.00 1.66 O ATOM 173 CB TRP A 11 -6.430 -9.728 2.561 1.00 0.89 C ATOM 174 CG TRP A 11 -7.257 -10.977 2.646 1.00 1.04 C ATOM 175 CD1 TRP A 11 -6.781 -12.243 2.669 1.00 1.25 C ATOM 176 CD2 TRP A 11 -8.702 -11.098 2.792 1.00 1.12 C ATOM 177 NE1 TRP A 11 -7.825 -13.134 2.794 1.00 1.43 N ATOM 178 CE2 TRP A 11 -9.037 -12.481 2.879 1.00 1.36 C ATOM 179 CE3 TRP A 11 -9.768 -10.175 2.873 1.00 1.13 C ATOM 180 CZ2 TRP A 11 -10.358 -12.927 3.028 1.00 1.55 C ATOM 181 CZ3 TRP A 11 -11.096 -10.610 3.039 1.00 1.34 C ATOM 182 CH2 TRP A 11 -11.393 -11.983 3.105 1.00 1.53 C ATOM 0 H TRP A 11 -5.567 -10.976 4.537 1.00 0.88 H new ATOM 0 HA TRP A 11 -5.483 -8.191 3.698 1.00 0.82 H new ATOM 0 HB2 TRP A 11 -6.955 -9.007 1.934 1.00 0.89 H new ATOM 0 HB3 TRP A 11 -5.493 -9.966 2.057 1.00 0.89 H new ATOM 0 HD1 TRP A 11 -5.738 -12.515 2.600 1.00 1.25 H new ATOM 0 HE1 TRP A 11 -7.715 -14.148 2.820 1.00 1.43 H new ATOM 0 HE3 TRP A 11 -9.560 -9.117 2.806 1.00 1.13 H new ATOM 0 HZ2 TRP A 11 -10.576 -13.983 3.083 1.00 1.55 H new ATOM 0 HZ3 TRP A 11 -11.892 -9.885 3.116 1.00 1.34 H new ATOM 0 HH2 TRP A 11 -12.416 -12.310 3.215 1.00 1.53 H new ATOM 192 N LYS A 12 -7.736 -7.308 4.305 1.00 0.94 N ATOM 193 CA LYS A 12 -8.945 -6.682 4.810 1.00 1.15 C ATOM 194 C LYS A 12 -9.736 -6.126 3.627 1.00 0.96 C ATOM 195 O LYS A 12 -9.189 -5.930 2.537 1.00 0.92 O ATOM 196 CB LYS A 12 -8.593 -5.578 5.821 1.00 1.52 C ATOM 197 CG LYS A 12 -7.662 -6.049 6.949 1.00 2.23 C ATOM 198 CD LYS A 12 -8.342 -7.048 7.894 1.00 3.54 C ATOM 199 CE LYS A 12 -7.339 -7.570 8.932 1.00 4.72 C ATOM 200 NZ LYS A 12 -7.922 -8.645 9.759 1.00 6.04 N ATOM 0 H LYS A 12 -7.201 -6.704 3.680 1.00 0.94 H new ATOM 0 HA LYS A 12 -9.558 -7.416 5.334 1.00 1.15 H new ATOM 0 HB2 LYS A 12 -8.119 -4.751 5.292 1.00 1.52 H new ATOM 0 HB3 LYS A 12 -9.513 -5.191 6.259 1.00 1.52 H new ATOM 0 HG2 LYS A 12 -6.775 -6.511 6.515 1.00 2.23 H new ATOM 0 HG3 LYS A 12 -7.324 -5.185 7.521 1.00 2.23 H new ATOM 0 HD2 LYS A 12 -9.181 -6.568 8.398 1.00 3.54 H new ATOM 0 HD3 LYS A 12 -8.749 -7.881 7.321 1.00 3.54 H new ATOM 0 HE2 LYS A 12 -6.450 -7.943 8.424 1.00 4.72 H new ATOM 0 HE3 LYS A 12 -7.019 -6.749 9.574 1.00 4.72 H new ATOM 0 HZ1 LYS A 12 -7.217 -8.974 10.449 1.00 6.04 H new ATOM 0 HZ2 LYS A 12 -8.756 -8.282 10.263 1.00 6.04 H new ATOM 0 HZ3 LYS A 12 -8.205 -9.438 9.149 1.00 6.04 H new ATOM 214 N THR A 13 -11.027 -5.887 3.860 1.00 0.99 N ATOM 215 CA THR A 13 -11.920 -5.242 2.913 1.00 0.89 C ATOM 216 C THR A 13 -12.009 -3.767 3.292 1.00 1.03 C ATOM 217 O THR A 13 -12.006 -3.435 4.476 1.00 1.22 O ATOM 218 CB THR A 13 -13.285 -5.939 2.933 1.00 1.00 C ATOM 219 OG1 THR A 13 -13.082 -7.320 2.705 1.00 1.07 O ATOM 220 CG2 THR A 13 -14.203 -5.398 1.834 1.00 0.99 C ATOM 0 H THR A 13 -11.486 -6.145 4.734 1.00 0.99 H new ATOM 0 HA THR A 13 -11.546 -5.318 1.892 1.00 0.89 H new ATOM 0 HB THR A 13 -13.755 -5.757 3.899 1.00 1.00 H new ATOM 0 HG1 THR A 13 -13.945 -7.784 2.716 1.00 1.07 H new ATOM 0 HG21 THR A 13 -15.163 -5.913 1.875 1.00 0.99 H new ATOM 0 HG22 THR A 13 -14.358 -4.329 1.983 1.00 0.99 H new ATOM 0 HG23 THR A 13 -13.743 -5.566 0.860 1.00 0.99 H new ATOM 228 N CYS A 14 -12.025 -2.887 2.291 1.00 1.04 N ATOM 229 CA CYS A 14 -11.846 -1.458 2.501 1.00 1.10 C ATOM 230 C CYS A 14 -13.182 -0.727 2.466 1.00 1.04 C ATOM 231 O CYS A 14 -14.081 -1.154 1.740 1.00 1.04 O ATOM 232 CB CYS A 14 -10.914 -0.893 1.442 1.00 1.08 C ATOM 233 SG CYS A 14 -9.320 -1.714 1.393 1.00 1.40 S ATOM 0 H CYS A 14 -12.162 -3.148 1.315 1.00 1.04 H new ATOM 0 HA CYS A 14 -11.405 -1.310 3.487 1.00 1.10 H new ATOM 0 HB2 CYS A 14 -11.390 -0.979 0.465 1.00 1.08 H new ATOM 0 HB3 CYS A 14 -10.762 0.170 1.630 1.00 1.08 H new ATOM 238 N PRO A 15 -13.330 0.373 3.222 1.00 1.12 N ATOM 239 CA PRO A 15 -14.569 1.122 3.237 1.00 1.24 C ATOM 240 C PRO A 15 -14.731 1.891 1.924 1.00 1.04 C ATOM 241 O PRO A 15 -13.774 2.461 1.395 1.00 0.91 O ATOM 242 CB PRO A 15 -14.501 2.028 4.467 1.00 1.51 C ATOM 243 CG PRO A 15 -13.019 2.115 4.841 1.00 1.44 C ATOM 244 CD PRO A 15 -12.333 0.964 4.104 1.00 1.23 C ATOM 0 HA PRO A 15 -15.449 0.482 3.308 1.00 1.24 H new ATOM 0 HB2 PRO A 15 -14.907 3.015 4.248 1.00 1.51 H new ATOM 0 HB3 PRO A 15 -15.088 1.617 5.288 1.00 1.51 H new ATOM 0 HG2 PRO A 15 -12.597 3.075 4.545 1.00 1.44 H new ATOM 0 HG3 PRO A 15 -12.882 2.026 5.919 1.00 1.44 H new ATOM 0 HD2 PRO A 15 -11.478 1.326 3.533 1.00 1.23 H new ATOM 0 HD3 PRO A 15 -11.955 0.224 4.810 1.00 1.23 H new ATOM 252 N LYS A 16 -15.953 1.888 1.385 1.00 1.27 N ATOM 253 CA LYS A 16 -16.255 2.532 0.120 1.00 1.36 C ATOM 254 C LYS A 16 -16.055 4.039 0.277 1.00 1.42 C ATOM 255 O LYS A 16 -16.833 4.709 0.950 1.00 2.13 O ATOM 256 CB LYS A 16 -17.674 2.173 -0.326 1.00 1.90 C ATOM 257 CG LYS A 16 -17.909 2.500 -1.809 1.00 2.26 C ATOM 258 CD LYS A 16 -18.081 1.223 -2.644 1.00 3.64 C ATOM 259 CE LYS A 16 -16.802 0.381 -2.766 1.00 5.05 C ATOM 260 NZ LYS A 16 -15.745 1.076 -3.523 1.00 5.82 N ATOM 0 H LYS A 16 -16.757 1.436 1.820 1.00 1.27 H new ATOM 0 HA LYS A 16 -15.582 2.180 -0.661 1.00 1.36 H new ATOM 0 HB2 LYS A 16 -17.850 1.111 -0.156 1.00 1.90 H new ATOM 0 HB3 LYS A 16 -18.395 2.717 0.284 1.00 1.90 H new ATOM 0 HG2 LYS A 16 -18.797 3.124 -1.909 1.00 2.26 H new ATOM 0 HG3 LYS A 16 -17.068 3.077 -2.193 1.00 2.26 H new ATOM 0 HD2 LYS A 16 -18.865 0.612 -2.197 1.00 3.64 H new ATOM 0 HD3 LYS A 16 -18.420 1.497 -3.643 1.00 3.64 H new ATOM 0 HE2 LYS A 16 -16.433 0.139 -1.769 1.00 5.05 H new ATOM 0 HE3 LYS A 16 -17.037 -0.563 -3.257 1.00 5.05 H new ATOM 0 HZ1 LYS A 16 -15.587 0.587 -4.427 1.00 5.82 H new ATOM 0 HZ2 LYS A 16 -16.037 2.057 -3.706 1.00 5.82 H new ATOM 0 HZ3 LYS A 16 -14.864 1.075 -2.970 1.00 5.82 H new ATOM 274 N GLY A 17 -14.975 4.546 -0.312 1.00 0.99 N ATOM 275 CA GLY A 17 -14.423 5.844 0.032 1.00 1.05 C ATOM 276 C GLY A 17 -12.900 5.797 -0.048 1.00 0.75 C ATOM 277 O GLY A 17 -12.270 6.826 -0.254 1.00 1.07 O ATOM 0 H GLY A 17 -14.458 4.061 -1.046 1.00 0.99 H new ATOM 0 HA2 GLY A 17 -14.808 6.605 -0.647 1.00 1.05 H new ATOM 0 HA3 GLY A 17 -14.735 6.127 1.037 1.00 1.05 H new ATOM 281 N LYS A 18 -12.302 4.607 0.088 1.00 0.59 N ATOM 282 CA LYS A 18 -10.881 4.426 -0.146 1.00 0.64 C ATOM 283 C LYS A 18 -10.657 3.096 -0.843 1.00 0.63 C ATOM 284 O LYS A 18 -11.135 2.074 -0.352 1.00 1.09 O ATOM 285 CB LYS A 18 -10.133 4.563 1.182 1.00 0.97 C ATOM 286 CG LYS A 18 -10.468 3.502 2.232 1.00 1.54 C ATOM 287 CD LYS A 18 -9.738 3.796 3.551 1.00 1.07 C ATOM 288 CE LYS A 18 -8.222 3.827 3.434 1.00 2.02 C ATOM 289 NZ LYS A 18 -7.504 2.998 4.420 1.00 3.17 N ATOM 0 H LYS A 18 -12.792 3.755 0.361 1.00 0.59 H new ATOM 0 HA LYS A 18 -10.483 5.195 -0.808 1.00 0.64 H new ATOM 0 HB2 LYS A 18 -9.062 4.528 0.982 1.00 0.97 H new ATOM 0 HB3 LYS A 18 -10.347 5.546 1.601 1.00 0.97 H new ATOM 0 HG2 LYS A 18 -11.544 3.479 2.403 1.00 1.54 H new ATOM 0 HG3 LYS A 18 -10.183 2.516 1.864 1.00 1.54 H new ATOM 0 HD2 LYS A 18 -10.081 4.756 3.936 1.00 1.07 H new ATOM 0 HD3 LYS A 18 -10.019 3.040 4.284 1.00 1.07 H new ATOM 0 HE2 LYS A 18 -7.943 3.498 2.433 1.00 2.02 H new ATOM 0 HE3 LYS A 18 -7.886 4.859 3.536 1.00 2.02 H new ATOM 0 HZ1 LYS A 18 -6.526 2.847 4.100 1.00 3.17 H new ATOM 0 HZ2 LYS A 18 -7.496 3.482 5.341 1.00 3.17 H new ATOM 0 HZ3 LYS A 18 -7.983 2.080 4.516 1.00 3.17 H new ATOM 303 N ASN A 19 -10.009 3.091 -2.018 1.00 0.61 N ATOM 304 CA ASN A 19 -9.906 1.849 -2.765 1.00 0.53 C ATOM 305 C ASN A 19 -8.600 1.833 -3.542 1.00 0.57 C ATOM 306 O ASN A 19 -8.555 1.295 -4.645 1.00 0.76 O ATOM 307 CB ASN A 19 -11.129 1.607 -3.675 1.00 0.65 C ATOM 308 CG ASN A 19 -12.456 2.139 -3.130 1.00 1.06 C ATOM 309 OD1 ASN A 19 -13.331 1.411 -2.668 1.00 1.29 O ATOM 310 ND2 ASN A 19 -12.643 3.455 -3.265 1.00 2.67 N ATOM 0 H ASN A 19 -9.568 3.903 -2.450 1.00 0.61 H new ATOM 0 HA ASN A 19 -9.901 1.020 -2.057 1.00 0.53 H new ATOM 0 HB2 ASN A 19 -10.940 2.070 -4.643 1.00 0.65 H new ATOM 0 HB3 ASN A 19 -11.228 0.535 -3.848 1.00 0.65 H new ATOM 0 HD21 ASN A 19 -13.528 3.876 -2.982 1.00 2.67 H new ATOM 0 HD22 ASN A 19 -11.901 4.039 -3.651 1.00 2.67 H new ATOM 317 N LEU A 20 -7.538 2.407 -2.967 1.00 0.49 N ATOM 318 CA LEU A 20 -6.207 2.233 -3.529 1.00 0.50 C ATOM 319 C LEU A 20 -5.295 1.494 -2.581 1.00 0.72 C ATOM 320 O LEU A 20 -5.112 1.977 -1.473 1.00 1.42 O ATOM 321 CB LEU A 20 -5.612 3.592 -3.844 1.00 0.44 C ATOM 322 CG LEU A 20 -6.236 4.147 -5.128 1.00 0.59 C ATOM 323 CD1 LEU A 20 -5.562 5.467 -5.491 1.00 0.79 C ATOM 324 CD2 LEU A 20 -6.084 3.188 -6.300 1.00 0.70 C ATOM 0 H LEU A 20 -7.578 2.985 -2.128 1.00 0.49 H new ATOM 0 HA LEU A 20 -6.300 1.640 -4.439 1.00 0.50 H new ATOM 0 HB2 LEU A 20 -5.791 4.278 -3.016 1.00 0.44 H new ATOM 0 HB3 LEU A 20 -4.532 3.508 -3.961 1.00 0.44 H new ATOM 0 HG LEU A 20 -7.300 4.290 -4.938 1.00 0.59 H new ATOM 0 HD11 LEU A 20 -6.005 5.863 -6.405 1.00 0.79 H new ATOM 0 HD12 LEU A 20 -5.702 6.182 -4.680 1.00 0.79 H new ATOM 0 HD13 LEU A 20 -4.496 5.300 -5.648 1.00 0.79 H new ATOM 0 HD21 LEU A 20 -6.541 3.624 -7.188 1.00 0.70 H new ATOM 0 HD22 LEU A 20 -5.026 3.008 -6.488 1.00 0.70 H new ATOM 0 HD23 LEU A 20 -6.576 2.244 -6.064 1.00 0.70 H new ATOM 336 N CYS A 21 -4.703 0.364 -2.990 1.00 0.50 N ATOM 337 CA CYS A 21 -3.857 -0.374 -2.064 1.00 0.57 C ATOM 338 C CYS A 21 -2.464 0.214 -2.239 1.00 0.66 C ATOM 339 O CYS A 21 -1.894 0.109 -3.322 1.00 0.93 O ATOM 340 CB CYS A 21 -3.852 -1.895 -2.283 1.00 0.76 C ATOM 341 SG CYS A 21 -5.386 -2.825 -2.500 1.00 0.67 S ATOM 0 H CYS A 21 -4.793 -0.042 -3.922 1.00 0.50 H new ATOM 0 HA CYS A 21 -4.240 -0.265 -1.049 1.00 0.57 H new ATOM 0 HB2 CYS A 21 -3.239 -2.086 -3.164 1.00 0.76 H new ATOM 0 HB3 CYS A 21 -3.333 -2.335 -1.432 1.00 0.76 H new ATOM 346 N TYR A 22 -1.936 0.884 -1.219 1.00 0.55 N ATOM 347 CA TYR A 22 -0.615 1.494 -1.288 1.00 0.48 C ATOM 348 C TYR A 22 0.424 0.580 -0.637 1.00 0.47 C ATOM 349 O TYR A 22 0.088 -0.263 0.201 1.00 0.52 O ATOM 350 CB TYR A 22 -0.623 2.897 -0.660 1.00 0.46 C ATOM 351 CG TYR A 22 -0.472 2.925 0.849 1.00 0.48 C ATOM 352 CD1 TYR A 22 0.793 2.947 1.463 1.00 1.65 C ATOM 353 CD2 TYR A 22 -1.630 2.860 1.645 1.00 1.47 C ATOM 354 CE1 TYR A 22 0.898 2.880 2.862 1.00 1.73 C ATOM 355 CE2 TYR A 22 -1.525 2.806 3.045 1.00 1.46 C ATOM 356 CZ TYR A 22 -0.261 2.839 3.652 1.00 0.67 C ATOM 357 OH TYR A 22 -0.163 2.860 5.010 1.00 0.79 O ATOM 0 H TYR A 22 -2.410 1.018 -0.326 1.00 0.55 H new ATOM 0 HA TYR A 22 -0.339 1.617 -2.335 1.00 0.48 H new ATOM 0 HB2 TYR A 22 0.184 3.481 -1.102 1.00 0.46 H new ATOM 0 HB3 TYR A 22 -1.557 3.392 -0.926 1.00 0.46 H new ATOM 0 HD1 TYR A 22 1.685 3.016 0.858 1.00 1.65 H new ATOM 0 HD2 TYR A 22 -2.604 2.852 1.178 1.00 1.47 H new ATOM 0 HE1 TYR A 22 1.871 2.860 3.330 1.00 1.73 H new ATOM 0 HE2 TYR A 22 -2.416 2.739 3.652 1.00 1.46 H new ATOM 0 HH TYR A 22 -1.060 2.827 5.403 1.00 0.79 H new ATOM 367 N LYS A 23 1.693 0.793 -0.990 1.00 0.45 N ATOM 368 CA LYS A 23 2.833 0.274 -0.249 1.00 0.56 C ATOM 369 C LYS A 23 3.749 1.434 0.113 1.00 0.57 C ATOM 370 O LYS A 23 3.739 2.446 -0.588 1.00 1.18 O ATOM 371 CB LYS A 23 3.585 -0.765 -1.087 1.00 0.81 C ATOM 372 CG LYS A 23 4.212 -0.188 -2.368 1.00 1.98 C ATOM 373 CD LYS A 23 5.081 -1.225 -3.098 1.00 1.88 C ATOM 374 CE LYS A 23 4.306 -2.463 -3.561 1.00 2.21 C ATOM 375 NZ LYS A 23 3.093 -2.097 -4.313 1.00 3.70 N ATOM 0 H LYS A 23 1.956 1.339 -1.810 1.00 0.45 H new ATOM 0 HA LYS A 23 2.489 -0.216 0.661 1.00 0.56 H new ATOM 0 HB2 LYS A 23 4.371 -1.211 -0.477 1.00 0.81 H new ATOM 0 HB3 LYS A 23 2.898 -1.567 -1.358 1.00 0.81 H new ATOM 0 HG2 LYS A 23 3.422 0.158 -3.035 1.00 1.98 H new ATOM 0 HG3 LYS A 23 4.819 0.681 -2.115 1.00 1.98 H new ATOM 0 HD2 LYS A 23 5.544 -0.752 -3.964 1.00 1.88 H new ATOM 0 HD3 LYS A 23 5.888 -1.539 -2.437 1.00 1.88 H new ATOM 0 HE2 LYS A 23 4.949 -3.082 -4.187 1.00 2.21 H new ATOM 0 HE3 LYS A 23 4.030 -3.064 -2.695 1.00 2.21 H new ATOM 0 HZ1 LYS A 23 2.622 -2.960 -4.653 1.00 3.70 H new ATOM 0 HZ2 LYS A 23 2.445 -1.571 -3.692 1.00 3.70 H new ATOM 0 HZ3 LYS A 23 3.354 -1.502 -5.125 1.00 3.70 H new ATOM 389 N MET A 24 4.536 1.264 1.177 1.00 0.75 N ATOM 390 CA MET A 24 5.472 2.246 1.695 1.00 0.67 C ATOM 391 C MET A 24 6.797 1.538 1.989 1.00 0.71 C ATOM 392 O MET A 24 6.933 0.867 3.015 1.00 0.81 O ATOM 393 CB MET A 24 4.867 2.838 2.970 1.00 0.66 C ATOM 394 CG MET A 24 5.832 3.783 3.686 1.00 0.80 C ATOM 395 SD MET A 24 5.105 4.626 5.106 1.00 0.97 S ATOM 396 CE MET A 24 6.576 4.840 6.126 1.00 1.94 C ATOM 0 H MET A 24 4.533 0.400 1.719 1.00 0.75 H new ATOM 0 HA MET A 24 5.658 3.049 0.981 1.00 0.67 H new ATOM 0 HB2 MET A 24 3.953 3.377 2.720 1.00 0.66 H new ATOM 0 HB3 MET A 24 4.586 2.030 3.645 1.00 0.66 H new ATOM 0 HG2 MET A 24 6.702 3.216 4.018 1.00 0.80 H new ATOM 0 HG3 MET A 24 6.189 4.529 2.976 1.00 0.80 H new ATOM 0 HE1 MET A 24 6.313 5.381 7.035 1.00 1.94 H new ATOM 0 HE2 MET A 24 6.982 3.863 6.389 1.00 1.94 H new ATOM 0 HE3 MET A 24 7.324 5.406 5.571 1.00 1.94 H new ATOM 406 N THR A 25 7.763 1.680 1.087 1.00 0.75 N ATOM 407 CA THR A 25 9.105 1.145 1.195 1.00 0.79 C ATOM 408 C THR A 25 10.083 2.321 1.249 1.00 0.65 C ATOM 409 O THR A 25 9.663 3.473 1.322 1.00 0.62 O ATOM 410 CB THR A 25 9.324 0.238 -0.028 1.00 0.93 C ATOM 411 OG1 THR A 25 8.689 0.771 -1.177 1.00 1.20 O ATOM 412 CG2 THR A 25 8.724 -1.144 0.214 1.00 1.03 C ATOM 0 H THR A 25 7.618 2.198 0.220 1.00 0.75 H new ATOM 0 HA THR A 25 9.262 0.553 2.097 1.00 0.79 H new ATOM 0 HB THR A 25 10.401 0.172 -0.184 1.00 0.93 H new ATOM 0 HG1 THR A 25 8.844 0.178 -1.941 1.00 1.20 H new ATOM 0 HG21 THR A 25 8.889 -1.771 -0.662 1.00 1.03 H new ATOM 0 HG22 THR A 25 9.200 -1.601 1.082 1.00 1.03 H new ATOM 0 HG23 THR A 25 7.653 -1.049 0.396 1.00 1.03 H new ATOM 420 N MET A 26 11.388 2.049 1.213 1.00 0.73 N ATOM 421 CA MET A 26 12.417 3.058 1.004 1.00 0.80 C ATOM 422 C MET A 26 12.998 2.853 -0.384 1.00 0.85 C ATOM 423 O MET A 26 13.117 1.717 -0.830 1.00 0.88 O ATOM 424 CB MET A 26 13.530 2.891 2.044 1.00 0.97 C ATOM 425 CG MET A 26 12.952 2.901 3.463 1.00 1.14 C ATOM 426 SD MET A 26 12.025 4.409 3.847 1.00 3.42 S ATOM 427 CE MET A 26 11.096 3.885 5.298 1.00 3.18 C ATOM 0 H MET A 26 11.761 1.107 1.330 1.00 0.73 H new ATOM 0 HA MET A 26 11.989 4.056 1.102 1.00 0.80 H new ATOM 0 HB2 MET A 26 14.061 1.955 1.869 1.00 0.97 H new ATOM 0 HB3 MET A 26 14.258 3.695 1.937 1.00 0.97 H new ATOM 0 HG2 MET A 26 12.297 2.038 3.587 1.00 1.14 H new ATOM 0 HG3 MET A 26 13.765 2.790 4.180 1.00 1.14 H new ATOM 0 HE1 MET A 26 10.476 4.710 5.651 1.00 3.18 H new ATOM 0 HE2 MET A 26 10.460 3.039 5.037 1.00 3.18 H new ATOM 0 HE3 MET A 26 11.788 3.589 6.086 1.00 3.18 H new ATOM 437 N ARG A 27 13.410 3.927 -1.055 1.00 1.12 N ATOM 438 CA ARG A 27 14.201 3.808 -2.260 1.00 1.32 C ATOM 439 C ARG A 27 15.632 3.385 -1.931 1.00 1.29 C ATOM 440 O ARG A 27 16.301 2.755 -2.742 1.00 1.35 O ATOM 441 CB ARG A 27 14.173 5.148 -2.997 1.00 1.70 C ATOM 442 CG ARG A 27 14.972 6.249 -2.281 1.00 1.30 C ATOM 443 CD ARG A 27 14.987 7.542 -3.099 1.00 1.90 C ATOM 444 NE ARG A 27 15.599 7.350 -4.423 1.00 2.57 N ATOM 445 CZ ARG A 27 16.907 7.134 -4.654 1.00 3.36 C ATOM 446 NH1 ARG A 27 17.789 7.218 -3.651 1.00 3.71 N ATOM 447 NH2 ARG A 27 17.326 6.828 -5.887 1.00 4.78 N ATOM 0 H ARG A 27 13.205 4.887 -0.777 1.00 1.12 H new ATOM 0 HA ARG A 27 13.780 3.035 -2.903 1.00 1.32 H new ATOM 0 HB2 ARG A 27 14.574 5.012 -4.001 1.00 1.70 H new ATOM 0 HB3 ARG A 27 13.138 5.473 -3.108 1.00 1.70 H new ATOM 0 HG2 ARG A 27 14.535 6.440 -1.301 1.00 1.30 H new ATOM 0 HG3 ARG A 27 15.994 5.910 -2.113 1.00 1.30 H new ATOM 0 HD2 ARG A 27 13.967 7.906 -3.221 1.00 1.90 H new ATOM 0 HD3 ARG A 27 15.536 8.310 -2.554 1.00 1.90 H new ATOM 0 HE ARG A 27 14.980 7.383 -5.233 1.00 2.57 H new ATOM 0 HH11 ARG A 27 17.470 7.446 -2.709 1.00 3.71 H new ATOM 0 HH12 ARG A 27 18.780 7.054 -3.828 1.00 3.71 H new ATOM 0 HH21 ARG A 27 16.654 6.759 -6.651 1.00 4.78 H new ATOM 0 HH22 ARG A 27 18.317 6.664 -6.063 1.00 4.78 H new ATOM 461 N ALA A 28 16.106 3.785 -0.747 1.00 1.27 N ATOM 462 CA ALA A 28 17.470 3.561 -0.302 1.00 1.33 C ATOM 463 C ALA A 28 17.609 2.182 0.338 1.00 1.13 C ATOM 464 O ALA A 28 18.716 1.665 0.448 1.00 1.25 O ATOM 465 CB ALA A 28 17.850 4.661 0.691 1.00 1.61 C ATOM 0 H ALA A 28 15.535 4.282 -0.064 1.00 1.27 H new ATOM 0 HA ALA A 28 18.144 3.595 -1.158 1.00 1.33 H new ATOM 0 HB1 ALA A 28 18.873 4.505 1.033 1.00 1.61 H new ATOM 0 HB2 ALA A 28 17.775 5.633 0.203 1.00 1.61 H new ATOM 0 HB3 ALA A 28 17.173 4.630 1.545 1.00 1.61 H new ATOM 471 N ALA A 29 16.487 1.600 0.776 1.00 0.99 N ATOM 472 CA ALA A 29 16.471 0.313 1.455 1.00 1.08 C ATOM 473 C ALA A 29 15.070 -0.310 1.456 1.00 1.03 C ATOM 474 O ALA A 29 14.451 -0.437 2.514 1.00 1.09 O ATOM 475 CB ALA A 29 17.006 0.496 2.884 1.00 1.28 C ATOM 0 H ALA A 29 15.563 2.017 0.665 1.00 0.99 H new ATOM 0 HA ALA A 29 17.116 -0.381 0.916 1.00 1.08 H new ATOM 0 HB1 ALA A 29 16.998 -0.463 3.401 1.00 1.28 H new ATOM 0 HB2 ALA A 29 18.026 0.878 2.844 1.00 1.28 H new ATOM 0 HB3 ALA A 29 16.374 1.203 3.421 1.00 1.28 H new ATOM 481 N PRO A 30 14.552 -0.712 0.286 1.00 1.06 N ATOM 482 CA PRO A 30 13.302 -1.444 0.157 1.00 1.17 C ATOM 483 C PRO A 30 13.480 -2.883 0.658 1.00 1.45 C ATOM 484 O PRO A 30 13.295 -3.842 -0.086 1.00 1.81 O ATOM 485 CB PRO A 30 12.919 -1.362 -1.327 1.00 1.32 C ATOM 486 CG PRO A 30 14.218 -1.026 -2.067 1.00 1.37 C ATOM 487 CD PRO A 30 15.186 -0.514 -0.999 1.00 1.17 C ATOM 0 HA PRO A 30 12.501 -1.024 0.765 1.00 1.17 H new ATOM 0 HB2 PRO A 30 12.501 -2.306 -1.677 1.00 1.32 H new ATOM 0 HB3 PRO A 30 12.162 -0.596 -1.495 1.00 1.32 H new ATOM 0 HG2 PRO A 30 14.620 -1.905 -2.570 1.00 1.37 H new ATOM 0 HG3 PRO A 30 14.047 -0.271 -2.834 1.00 1.37 H new ATOM 0 HD2 PRO A 30 16.132 -1.053 -1.048 1.00 1.17 H new ATOM 0 HD3 PRO A 30 15.411 0.541 -1.158 1.00 1.17 H new ATOM 495 N MET A 31 13.824 -3.032 1.939 1.00 1.45 N ATOM 496 CA MET A 31 13.952 -4.323 2.586 1.00 1.70 C ATOM 497 C MET A 31 12.578 -4.772 3.075 1.00 1.63 C ATOM 498 O MET A 31 12.225 -5.941 2.942 1.00 1.90 O ATOM 499 CB MET A 31 14.956 -4.217 3.738 1.00 1.89 C ATOM 500 CG MET A 31 15.319 -5.609 4.269 1.00 2.23 C ATOM 501 SD MET A 31 16.597 -5.624 5.548 1.00 3.82 S ATOM 502 CE MET A 31 15.642 -5.042 6.966 1.00 4.95 C ATOM 0 H MET A 31 14.022 -2.245 2.557 1.00 1.45 H new ATOM 0 HA MET A 31 14.325 -5.069 1.884 1.00 1.70 H new ATOM 0 HB2 MET A 31 15.856 -3.706 3.397 1.00 1.89 H new ATOM 0 HB3 MET A 31 14.533 -3.614 4.542 1.00 1.89 H new ATOM 0 HG2 MET A 31 14.419 -6.076 4.669 1.00 2.23 H new ATOM 0 HG3 MET A 31 15.653 -6.225 3.434 1.00 2.23 H new ATOM 0 HE1 MET A 31 16.287 -4.994 7.844 1.00 4.95 H new ATOM 0 HE2 MET A 31 15.243 -4.050 6.754 1.00 4.95 H new ATOM 0 HE3 MET A 31 14.819 -5.731 7.158 1.00 4.95 H new ATOM 512 N VAL A 32 11.812 -3.842 3.658 1.00 1.40 N ATOM 513 CA VAL A 32 10.500 -4.119 4.219 1.00 1.49 C ATOM 514 C VAL A 32 9.506 -3.059 3.730 1.00 1.25 C ATOM 515 O VAL A 32 9.798 -1.868 3.839 1.00 1.03 O ATOM 516 CB VAL A 32 10.577 -4.144 5.758 1.00 1.75 C ATOM 517 CG1 VAL A 32 9.219 -4.530 6.361 1.00 2.03 C ATOM 518 CG2 VAL A 32 11.627 -5.157 6.235 1.00 2.06 C ATOM 0 H VAL A 32 12.096 -2.867 3.751 1.00 1.40 H new ATOM 0 HA VAL A 32 10.156 -5.098 3.887 1.00 1.49 H new ATOM 0 HB VAL A 32 10.857 -3.144 6.088 1.00 1.75 H new ATOM 0 HG11 VAL A 32 9.294 -4.542 7.448 1.00 2.03 H new ATOM 0 HG12 VAL A 32 8.466 -3.803 6.057 1.00 2.03 H new ATOM 0 HG13 VAL A 32 8.931 -5.520 6.006 1.00 2.03 H new ATOM 0 HG21 VAL A 32 11.664 -5.157 7.324 1.00 2.06 H new ATOM 0 HG22 VAL A 32 11.359 -6.152 5.881 1.00 2.06 H new ATOM 0 HG23 VAL A 32 12.604 -4.882 5.839 1.00 2.06 H new ATOM 528 N PRO A 33 8.333 -3.458 3.211 1.00 1.41 N ATOM 529 CA PRO A 33 7.183 -2.580 3.118 1.00 1.29 C ATOM 530 C PRO A 33 6.686 -2.326 4.541 1.00 1.17 C ATOM 531 O PRO A 33 6.154 -3.231 5.181 1.00 1.43 O ATOM 532 CB PRO A 33 6.158 -3.311 2.243 1.00 1.65 C ATOM 533 CG PRO A 33 6.585 -4.782 2.243 1.00 1.95 C ATOM 534 CD PRO A 33 8.000 -4.815 2.816 1.00 1.79 C ATOM 0 HA PRO A 33 7.395 -1.610 2.669 1.00 1.29 H new ATOM 0 HB2 PRO A 33 5.150 -3.196 2.642 1.00 1.65 H new ATOM 0 HB3 PRO A 33 6.148 -2.906 1.231 1.00 1.65 H new ATOM 0 HG2 PRO A 33 5.906 -5.384 2.847 1.00 1.95 H new ATOM 0 HG3 PRO A 33 6.564 -5.193 1.234 1.00 1.95 H new ATOM 0 HD2 PRO A 33 8.054 -5.489 3.671 1.00 1.79 H new ATOM 0 HD3 PRO A 33 8.708 -5.185 2.074 1.00 1.79 H new ATOM 542 N VAL A 34 6.870 -1.103 5.043 1.00 0.94 N ATOM 543 CA VAL A 34 6.775 -0.811 6.469 1.00 1.04 C ATOM 544 C VAL A 34 5.328 -0.588 6.903 1.00 1.00 C ATOM 545 O VAL A 34 4.915 -1.101 7.941 1.00 1.18 O ATOM 546 CB VAL A 34 7.661 0.396 6.815 1.00 1.17 C ATOM 547 CG1 VAL A 34 7.689 0.629 8.331 1.00 2.23 C ATOM 548 CG2 VAL A 34 9.093 0.169 6.317 1.00 2.06 C ATOM 0 H VAL A 34 7.089 -0.289 4.469 1.00 0.94 H new ATOM 0 HA VAL A 34 7.137 -1.677 7.023 1.00 1.04 H new ATOM 0 HB VAL A 34 7.239 1.273 6.323 1.00 1.17 H new ATOM 0 HG11 VAL A 34 8.322 1.488 8.556 1.00 2.23 H new ATOM 0 HG12 VAL A 34 6.677 0.820 8.688 1.00 2.23 H new ATOM 0 HG13 VAL A 34 8.088 -0.255 8.828 1.00 2.23 H new ATOM 0 HG21 VAL A 34 9.707 1.033 6.570 1.00 2.06 H new ATOM 0 HG22 VAL A 34 9.506 -0.721 6.791 1.00 2.06 H new ATOM 0 HG23 VAL A 34 9.085 0.034 5.235 1.00 2.06 H new ATOM 558 N LYS A 35 4.565 0.185 6.134 1.00 0.96 N ATOM 559 CA LYS A 35 3.147 0.407 6.344 1.00 1.01 C ATOM 560 C LYS A 35 2.393 -0.041 5.096 1.00 1.10 C ATOM 561 O LYS A 35 2.974 -0.128 4.012 1.00 2.18 O ATOM 562 CB LYS A 35 2.904 1.890 6.640 1.00 1.07 C ATOM 563 CG LYS A 35 3.682 2.382 7.869 1.00 1.87 C ATOM 564 CD LYS A 35 3.203 1.649 9.130 1.00 1.61 C ATOM 565 CE LYS A 35 3.612 2.371 10.420 1.00 2.18 C ATOM 566 NZ LYS A 35 5.073 2.340 10.638 1.00 3.56 N ATOM 0 H LYS A 35 4.932 0.686 5.325 1.00 0.96 H new ATOM 0 HA LYS A 35 2.788 -0.170 7.196 1.00 1.01 H new ATOM 0 HB2 LYS A 35 3.192 2.482 5.771 1.00 1.07 H new ATOM 0 HB3 LYS A 35 1.838 2.055 6.799 1.00 1.07 H new ATOM 0 HG2 LYS A 35 4.749 2.212 7.725 1.00 1.87 H new ATOM 0 HG3 LYS A 35 3.543 3.456 7.990 1.00 1.87 H new ATOM 0 HD2 LYS A 35 2.118 1.552 9.100 1.00 1.61 H new ATOM 0 HD3 LYS A 35 3.613 0.639 9.137 1.00 1.61 H new ATOM 0 HE2 LYS A 35 3.275 3.407 10.377 1.00 2.18 H new ATOM 0 HE3 LYS A 35 3.110 1.907 11.269 1.00 2.18 H new ATOM 0 HZ1 LYS A 35 5.303 2.840 11.521 1.00 3.56 H new ATOM 0 HZ2 LYS A 35 5.393 1.353 10.705 1.00 3.56 H new ATOM 0 HZ3 LYS A 35 5.553 2.806 9.842 1.00 3.56 H new ATOM 580 N ARG A 36 1.103 -0.334 5.259 1.00 1.09 N ATOM 581 CA ARG A 36 0.234 -0.803 4.198 1.00 1.04 C ATOM 582 C ARG A 36 -1.196 -0.389 4.491 1.00 1.15 C ATOM 583 O ARG A 36 -1.554 -0.170 5.648 1.00 1.63 O ATOM 584 CB ARG A 36 0.270 -2.332 4.131 1.00 1.22 C ATOM 585 CG ARG A 36 1.557 -2.833 3.477 1.00 1.25 C ATOM 586 CD ARG A 36 1.293 -4.218 2.892 1.00 1.71 C ATOM 587 NE ARG A 36 2.491 -4.819 2.293 1.00 1.96 N ATOM 588 CZ ARG A 36 2.861 -4.648 1.016 1.00 2.78 C ATOM 589 NH1 ARG A 36 2.296 -3.674 0.301 1.00 3.82 N ATOM 590 NH2 ARG A 36 3.775 -5.454 0.469 1.00 3.56 N ATOM 0 H ARG A 36 0.629 -0.247 6.158 1.00 1.09 H new ATOM 0 HA ARG A 36 0.575 -0.373 3.256 1.00 1.04 H new ATOM 0 HB2 ARG A 36 0.188 -2.743 5.137 1.00 1.22 H new ATOM 0 HB3 ARG A 36 -0.590 -2.693 3.567 1.00 1.22 H new ATOM 0 HG2 ARG A 36 1.877 -2.145 2.694 1.00 1.25 H new ATOM 0 HG3 ARG A 36 2.362 -2.878 4.210 1.00 1.25 H new ATOM 0 HD2 ARG A 36 0.917 -4.874 3.677 1.00 1.71 H new ATOM 0 HD3 ARG A 36 0.511 -4.145 2.136 1.00 1.71 H new ATOM 0 HE ARG A 36 3.079 -5.404 2.886 1.00 1.96 H new ATOM 0 HH11 ARG A 36 1.592 -3.071 0.727 1.00 3.82 H new ATOM 0 HH12 ARG A 36 2.568 -3.532 -0.672 1.00 3.82 H new ATOM 0 HH21 ARG A 36 4.193 -6.201 1.023 1.00 3.56 H new ATOM 0 HH22 ARG A 36 4.055 -5.322 -0.503 1.00 3.56 H new ATOM 604 N GLY A 37 -2.017 -0.378 3.441 1.00 0.83 N ATOM 605 CA GLY A 37 -3.461 -0.335 3.562 1.00 0.85 C ATOM 606 C GLY A 37 -4.091 0.115 2.248 1.00 0.57 C ATOM 607 O GLY A 37 -3.391 0.354 1.263 1.00 0.60 O ATOM 0 H GLY A 37 -1.688 -0.399 2.476 1.00 0.83 H new ATOM 0 HA2 GLY A 37 -3.839 -1.320 3.835 1.00 0.85 H new ATOM 0 HA3 GLY A 37 -3.745 0.349 4.362 1.00 0.85 H new ATOM 611 N CYS A 38 -5.417 0.286 2.280 1.00 0.59 N ATOM 612 CA CYS A 38 -6.141 1.080 1.292 1.00 0.43 C ATOM 613 C CYS A 38 -5.892 2.563 1.521 1.00 0.40 C ATOM 614 O CYS A 38 -5.550 2.951 2.642 1.00 0.54 O ATOM 615 CB CYS A 38 -7.655 0.852 1.406 1.00 0.48 C ATOM 616 SG CYS A 38 -8.269 -0.367 0.255 1.00 1.60 S ATOM 0 H CYS A 38 -6.016 -0.125 2.996 1.00 0.59 H new ATOM 0 HA CYS A 38 -5.785 0.772 0.309 1.00 0.43 H new ATOM 0 HB2 CYS A 38 -7.893 0.536 2.422 1.00 0.48 H new ATOM 0 HB3 CYS A 38 -8.172 1.796 1.236 1.00 0.48 H new ATOM 621 N ILE A 39 -6.227 3.397 0.528 1.00 0.35 N ATOM 622 CA ILE A 39 -6.363 4.839 0.697 1.00 0.45 C ATOM 623 C ILE A 39 -7.329 5.387 -0.369 1.00 0.46 C ATOM 624 O ILE A 39 -7.748 4.637 -1.255 1.00 0.44 O ATOM 625 CB ILE A 39 -4.940 5.443 0.701 1.00 0.43 C ATOM 626 CG1 ILE A 39 -4.932 6.932 1.063 1.00 0.59 C ATOM 627 CG2 ILE A 39 -4.151 5.164 -0.588 1.00 0.28 C ATOM 628 CD1 ILE A 39 -3.529 7.439 1.406 1.00 0.68 C ATOM 0 H ILE A 39 -6.412 3.080 -0.424 1.00 0.35 H new ATOM 0 HA ILE A 39 -6.818 5.124 1.646 1.00 0.45 H new ATOM 0 HB ILE A 39 -4.412 4.918 1.497 1.00 0.43 H new ATOM 0 HG12 ILE A 39 -5.330 7.509 0.228 1.00 0.59 H new ATOM 0 HG13 ILE A 39 -5.595 7.101 1.912 1.00 0.59 H new ATOM 0 HG21 ILE A 39 -3.162 5.617 -0.515 1.00 0.28 H new ATOM 0 HG22 ILE A 39 -4.048 4.088 -0.726 1.00 0.28 H new ATOM 0 HG23 ILE A 39 -4.683 5.589 -1.439 1.00 0.28 H new ATOM 0 HD11 ILE A 39 -3.576 8.499 1.655 1.00 0.68 H new ATOM 0 HD12 ILE A 39 -3.139 6.883 2.258 1.00 0.68 H new ATOM 0 HD13 ILE A 39 -2.871 7.297 0.549 1.00 0.68 H new ATOM 640 N ASP A 40 -7.678 6.675 -0.262 1.00 0.54 N ATOM 641 CA ASP A 40 -8.475 7.409 -1.236 1.00 0.61 C ATOM 642 C ASP A 40 -7.678 7.705 -2.502 1.00 0.54 C ATOM 643 O ASP A 40 -8.009 7.168 -3.559 1.00 0.62 O ATOM 644 CB ASP A 40 -8.995 8.708 -0.623 1.00 0.76 C ATOM 645 CG ASP A 40 -9.732 9.523 -1.681 1.00 2.90 C ATOM 646 OD1 ASP A 40 -10.565 8.919 -2.389 1.00 4.31 O ATOM 647 OD2 ASP A 40 -9.414 10.725 -1.783 1.00 3.65 O ATOM 0 H ASP A 40 -7.401 7.249 0.534 1.00 0.54 H new ATOM 0 HA ASP A 40 -9.322 6.781 -1.514 1.00 0.61 H new ATOM 0 HB2 ASP A 40 -9.664 8.486 0.208 1.00 0.76 H new ATOM 0 HB3 ASP A 40 -8.165 9.287 -0.218 1.00 0.76 H new ATOM 652 N VAL A 41 -6.600 8.469 -2.405 1.00 0.50 N ATOM 653 CA VAL A 41 -5.770 8.813 -3.544 1.00 0.52 C ATOM 654 C VAL A 41 -4.339 8.401 -3.236 1.00 0.39 C ATOM 655 O VAL A 41 -3.963 8.234 -2.078 1.00 0.34 O ATOM 656 CB VAL A 41 -5.905 10.306 -3.869 1.00 0.70 C ATOM 657 CG1 VAL A 41 -5.817 11.152 -2.592 1.00 0.75 C ATOM 658 CG2 VAL A 41 -4.873 10.751 -4.922 1.00 0.76 C ATOM 0 H VAL A 41 -6.276 8.870 -1.525 1.00 0.50 H new ATOM 0 HA VAL A 41 -6.093 8.278 -4.437 1.00 0.52 H new ATOM 0 HB VAL A 41 -6.891 10.467 -4.305 1.00 0.70 H new ATOM 0 HG11 VAL A 41 -5.915 12.207 -2.847 1.00 0.75 H new ATOM 0 HG12 VAL A 41 -6.619 10.867 -1.911 1.00 0.75 H new ATOM 0 HG13 VAL A 41 -4.854 10.984 -2.110 1.00 0.75 H new ATOM 0 HG21 VAL A 41 -4.998 11.814 -5.128 1.00 0.76 H new ATOM 0 HG22 VAL A 41 -3.867 10.570 -4.544 1.00 0.76 H new ATOM 0 HG23 VAL A 41 -5.023 10.184 -5.841 1.00 0.76 H new ATOM 668 N CYS A 42 -3.554 8.237 -4.295 1.00 0.46 N ATOM 669 CA CYS A 42 -2.142 7.917 -4.241 1.00 0.47 C ATOM 670 C CYS A 42 -1.384 8.801 -3.242 1.00 0.41 C ATOM 671 O CYS A 42 -1.314 10.013 -3.449 1.00 0.45 O ATOM 672 CB CYS A 42 -1.553 8.113 -5.644 1.00 0.64 C ATOM 673 SG CYS A 42 -0.081 7.128 -6.059 1.00 0.86 S ATOM 0 H CYS A 42 -3.902 8.328 -5.249 1.00 0.46 H new ATOM 0 HA CYS A 42 -2.034 6.885 -3.906 1.00 0.47 H new ATOM 0 HB2 CYS A 42 -2.330 7.887 -6.374 1.00 0.64 H new ATOM 0 HB3 CYS A 42 -1.301 9.167 -5.763 1.00 0.64 H new ATOM 678 N PRO A 43 -0.771 8.236 -2.192 1.00 0.42 N ATOM 679 CA PRO A 43 0.305 8.911 -1.501 1.00 0.49 C ATOM 680 C PRO A 43 1.496 8.957 -2.459 1.00 0.59 C ATOM 681 O PRO A 43 1.848 7.948 -3.071 1.00 0.95 O ATOM 682 CB PRO A 43 0.590 8.095 -0.240 1.00 0.59 C ATOM 683 CG PRO A 43 -0.058 6.727 -0.473 1.00 0.59 C ATOM 684 CD PRO A 43 -0.986 6.901 -1.675 1.00 0.48 C ATOM 0 HA PRO A 43 0.072 9.934 -1.206 1.00 0.49 H new ATOM 0 HB2 PRO A 43 1.662 7.996 -0.072 1.00 0.59 H new ATOM 0 HB3 PRO A 43 0.173 8.580 0.642 1.00 0.59 H new ATOM 0 HG2 PRO A 43 0.697 5.966 -0.670 1.00 0.59 H new ATOM 0 HG3 PRO A 43 -0.615 6.404 0.407 1.00 0.59 H new ATOM 0 HD2 PRO A 43 -0.771 6.153 -2.439 1.00 0.48 H new ATOM 0 HD3 PRO A 43 -2.027 6.765 -1.380 1.00 0.48 H new ATOM 692 N LYS A 44 2.084 10.140 -2.631 1.00 0.85 N ATOM 693 CA LYS A 44 3.106 10.366 -3.641 1.00 0.96 C ATOM 694 C LYS A 44 4.469 9.907 -3.118 1.00 0.88 C ATOM 695 O LYS A 44 4.778 10.091 -1.942 1.00 0.87 O ATOM 696 CB LYS A 44 3.095 11.844 -4.050 1.00 1.26 C ATOM 697 CG LYS A 44 3.941 12.090 -5.306 1.00 1.88 C ATOM 698 CD LYS A 44 3.836 13.534 -5.813 1.00 2.88 C ATOM 699 CE LYS A 44 4.493 14.538 -4.849 1.00 3.96 C ATOM 700 NZ LYS A 44 3.500 15.314 -4.079 1.00 4.51 N ATOM 0 H LYS A 44 1.863 10.965 -2.073 1.00 0.85 H new ATOM 0 HA LYS A 44 2.896 9.776 -4.533 1.00 0.96 H new ATOM 0 HB2 LYS A 44 2.069 12.163 -4.234 1.00 1.26 H new ATOM 0 HB3 LYS A 44 3.476 12.452 -3.229 1.00 1.26 H new ATOM 0 HG2 LYS A 44 4.984 11.860 -5.088 1.00 1.88 H new ATOM 0 HG3 LYS A 44 3.622 11.408 -6.094 1.00 1.88 H new ATOM 0 HD2 LYS A 44 4.310 13.609 -6.792 1.00 2.88 H new ATOM 0 HD3 LYS A 44 2.786 13.795 -5.947 1.00 2.88 H new ATOM 0 HE2 LYS A 44 5.145 14.002 -4.159 1.00 3.96 H new ATOM 0 HE3 LYS A 44 5.124 15.222 -5.416 1.00 3.96 H new ATOM 0 HZ1 LYS A 44 3.992 15.975 -3.445 1.00 4.51 H new ATOM 0 HZ2 LYS A 44 2.894 15.848 -4.734 1.00 4.51 H new ATOM 0 HZ3 LYS A 44 2.914 14.666 -3.515 1.00 4.51 H new ATOM 714 N SER A 45 5.296 9.324 -3.990 1.00 0.90 N ATOM 715 CA SER A 45 6.650 8.929 -3.639 1.00 0.83 C ATOM 716 C SER A 45 7.480 10.151 -3.230 1.00 0.82 C ATOM 717 O SER A 45 7.242 11.251 -3.730 1.00 0.91 O ATOM 718 CB SER A 45 7.287 8.211 -4.833 1.00 0.87 C ATOM 719 OG SER A 45 6.386 7.273 -5.401 1.00 1.31 O ATOM 0 H SER A 45 5.040 9.116 -4.955 1.00 0.90 H new ATOM 0 HA SER A 45 6.621 8.250 -2.787 1.00 0.83 H new ATOM 0 HB2 SER A 45 7.581 8.941 -5.587 1.00 0.87 H new ATOM 0 HB3 SER A 45 8.195 7.701 -4.513 1.00 0.87 H new ATOM 0 HG SER A 45 6.346 6.474 -4.835 1.00 1.31 H new ATOM 725 N SER A 46 8.460 9.956 -2.342 1.00 0.84 N ATOM 726 CA SER A 46 9.378 10.997 -1.909 1.00 0.86 C ATOM 727 C SER A 46 10.801 10.442 -1.896 1.00 0.80 C ATOM 728 O SER A 46 11.042 9.307 -2.308 1.00 0.80 O ATOM 729 CB SER A 46 8.969 11.489 -0.517 1.00 0.94 C ATOM 730 OG SER A 46 9.237 10.484 0.444 1.00 0.91 O ATOM 0 H SER A 46 8.635 9.053 -1.901 1.00 0.84 H new ATOM 0 HA SER A 46 9.341 11.841 -2.598 1.00 0.86 H new ATOM 0 HB2 SER A 46 9.515 12.399 -0.268 1.00 0.94 H new ATOM 0 HB3 SER A 46 7.909 11.741 -0.507 1.00 0.94 H new ATOM 0 HG SER A 46 9.091 9.601 0.044 1.00 0.91 H new ATOM 736 N LEU A 47 11.749 11.260 -1.436 1.00 0.90 N ATOM 737 CA LEU A 47 13.157 10.904 -1.492 1.00 0.96 C ATOM 738 C LEU A 47 13.395 9.900 -0.387 1.00 0.89 C ATOM 739 O LEU A 47 14.035 8.868 -0.573 1.00 0.98 O ATOM 740 CB LEU A 47 13.992 12.187 -1.392 1.00 1.16 C ATOM 741 CG LEU A 47 15.437 12.032 -0.898 1.00 1.27 C ATOM 742 CD1 LEU A 47 15.568 11.797 0.599 1.00 1.33 C ATOM 743 CD2 LEU A 47 16.202 10.975 -1.721 1.00 1.38 C ATOM 0 H LEU A 47 11.561 12.173 -1.021 1.00 0.90 H new ATOM 0 HA LEU A 47 13.457 10.435 -2.429 1.00 0.96 H new ATOM 0 HB2 LEU A 47 14.017 12.654 -2.376 1.00 1.16 H new ATOM 0 HB3 LEU A 47 13.476 12.877 -0.725 1.00 1.16 H new ATOM 0 HG LEU A 47 15.908 13.000 -1.067 1.00 1.27 H new ATOM 0 HD11 LEU A 47 16.621 11.699 0.861 1.00 1.33 H new ATOM 0 HD12 LEU A 47 15.137 12.640 1.139 1.00 1.33 H new ATOM 0 HD13 LEU A 47 15.040 10.883 0.871 1.00 1.33 H new ATOM 0 HD21 LEU A 47 17.222 10.890 -1.346 1.00 1.38 H new ATOM 0 HD22 LEU A 47 15.701 10.011 -1.631 1.00 1.38 H new ATOM 0 HD23 LEU A 47 16.225 11.276 -2.768 1.00 1.38 H new ATOM 755 N LEU A 48 12.871 10.240 0.784 1.00 0.90 N ATOM 756 CA LEU A 48 13.146 9.519 2.000 1.00 1.01 C ATOM 757 C LEU A 48 12.196 8.333 2.151 1.00 1.04 C ATOM 758 O LEU A 48 12.552 7.374 2.828 1.00 1.44 O ATOM 759 CB LEU A 48 13.149 10.494 3.186 1.00 1.21 C ATOM 760 CG LEU A 48 11.843 11.293 3.353 1.00 1.79 C ATOM 761 CD1 LEU A 48 11.455 11.312 4.835 1.00 2.07 C ATOM 762 CD2 LEU A 48 11.986 12.738 2.853 1.00 2.62 C ATOM 0 H LEU A 48 12.240 11.031 0.907 1.00 0.90 H new ATOM 0 HA LEU A 48 14.142 9.078 1.967 1.00 1.01 H new ATOM 0 HB2 LEU A 48 13.338 9.933 4.102 1.00 1.21 H new ATOM 0 HB3 LEU A 48 13.976 11.193 3.064 1.00 1.21 H new ATOM 0 HG LEU A 48 11.072 10.806 2.755 1.00 1.79 H new ATOM 0 HD11 LEU A 48 10.531 11.876 4.962 1.00 2.07 H new ATOM 0 HD12 LEU A 48 11.308 10.291 5.186 1.00 2.07 H new ATOM 0 HD13 LEU A 48 12.250 11.783 5.413 1.00 2.07 H new ATOM 0 HD21 LEU A 48 11.042 13.265 2.989 1.00 2.62 H new ATOM 0 HD22 LEU A 48 12.769 13.243 3.419 1.00 2.62 H new ATOM 0 HD23 LEU A 48 12.249 12.733 1.795 1.00 2.62 H new ATOM 774 N ILE A 49 11.013 8.372 1.522 1.00 0.73 N ATOM 775 CA ILE A 49 10.035 7.292 1.600 1.00 0.65 C ATOM 776 C ILE A 49 9.476 7.005 0.208 1.00 0.65 C ATOM 777 O ILE A 49 9.026 7.929 -0.477 1.00 0.87 O ATOM 778 CB ILE A 49 8.910 7.659 2.575 1.00 0.79 C ATOM 779 CG1 ILE A 49 9.471 8.074 3.944 1.00 1.06 C ATOM 780 CG2 ILE A 49 7.963 6.463 2.717 1.00 0.91 C ATOM 781 CD1 ILE A 49 8.380 8.500 4.928 1.00 2.11 C ATOM 0 H ILE A 49 10.712 9.158 0.945 1.00 0.73 H new ATOM 0 HA ILE A 49 10.523 6.392 1.974 1.00 0.65 H new ATOM 0 HB ILE A 49 8.362 8.514 2.179 1.00 0.79 H new ATOM 0 HG12 ILE A 49 10.032 7.242 4.369 1.00 1.06 H new ATOM 0 HG13 ILE A 49 10.174 8.896 3.809 1.00 1.06 H new ATOM 0 HG21 ILE A 49 7.159 6.715 3.409 1.00 0.91 H new ATOM 0 HG22 ILE A 49 7.539 6.217 1.743 1.00 0.91 H new ATOM 0 HG23 ILE A 49 8.515 5.605 3.100 1.00 0.91 H new ATOM 0 HD11 ILE A 49 8.836 8.782 5.877 1.00 2.11 H new ATOM 0 HD12 ILE A 49 7.835 9.351 4.520 1.00 2.11 H new ATOM 0 HD13 ILE A 49 7.691 7.671 5.089 1.00 2.11 H new ATOM 793 N LYS A 50 9.484 5.732 -0.203 1.00 0.57 N ATOM 794 CA LYS A 50 9.089 5.349 -1.541 1.00 0.66 C ATOM 795 C LYS A 50 7.717 4.719 -1.418 1.00 0.58 C ATOM 796 O LYS A 50 7.579 3.622 -0.889 1.00 0.73 O ATOM 797 CB LYS A 50 10.130 4.404 -2.161 1.00 0.85 C ATOM 798 CG LYS A 50 9.580 3.525 -3.297 1.00 1.00 C ATOM 799 CD LYS A 50 9.106 4.449 -4.449 1.00 2.02 C ATOM 800 CE LYS A 50 8.489 3.689 -5.630 1.00 2.42 C ATOM 801 NZ LYS A 50 9.505 2.986 -6.437 1.00 2.52 N ATOM 0 H LYS A 50 9.765 4.950 0.388 1.00 0.57 H new ATOM 0 HA LYS A 50 9.039 6.205 -2.214 1.00 0.66 H new ATOM 0 HB2 LYS A 50 10.961 4.997 -2.544 1.00 0.85 H new ATOM 0 HB3 LYS A 50 10.532 3.760 -1.379 1.00 0.85 H new ATOM 0 HG2 LYS A 50 10.350 2.840 -3.653 1.00 1.00 H new ATOM 0 HG3 LYS A 50 8.752 2.914 -2.936 1.00 1.00 H new ATOM 0 HD2 LYS A 50 8.373 5.155 -4.059 1.00 2.02 H new ATOM 0 HD3 LYS A 50 9.953 5.034 -4.807 1.00 2.02 H new ATOM 0 HE2 LYS A 50 7.763 2.967 -5.255 1.00 2.42 H new ATOM 0 HE3 LYS A 50 7.945 4.388 -6.265 1.00 2.42 H new ATOM 0 HZ1 LYS A 50 9.040 2.487 -7.223 1.00 2.52 H new ATOM 0 HZ2 LYS A 50 10.184 3.676 -6.818 1.00 2.52 H new ATOM 0 HZ3 LYS A 50 10.008 2.299 -5.840 1.00 2.52 H new ATOM 815 N TYR A 51 6.707 5.408 -1.934 1.00 0.77 N ATOM 816 CA TYR A 51 5.370 4.867 -2.027 1.00 0.69 C ATOM 817 C TYR A 51 5.133 4.314 -3.425 1.00 0.69 C ATOM 818 O TYR A 51 5.779 4.753 -4.380 1.00 0.80 O ATOM 819 CB TYR A 51 4.362 5.963 -1.706 1.00 0.81 C ATOM 820 CG TYR A 51 4.397 6.404 -0.262 1.00 0.85 C ATOM 821 CD1 TYR A 51 3.611 5.727 0.685 1.00 1.85 C ATOM 822 CD2 TYR A 51 5.232 7.462 0.141 1.00 2.13 C ATOM 823 CE1 TYR A 51 3.612 6.147 2.025 1.00 1.83 C ATOM 824 CE2 TYR A 51 5.234 7.878 1.482 1.00 2.31 C ATOM 825 CZ TYR A 51 4.416 7.228 2.420 1.00 1.22 C ATOM 826 OH TYR A 51 4.402 7.641 3.718 1.00 1.46 O ATOM 0 H TYR A 51 6.798 6.357 -2.298 1.00 0.77 H new ATOM 0 HA TYR A 51 5.250 4.054 -1.311 1.00 0.69 H new ATOM 0 HB2 TYR A 51 4.556 6.824 -2.346 1.00 0.81 H new ATOM 0 HB3 TYR A 51 3.360 5.607 -1.945 1.00 0.81 H new ATOM 0 HD1 TYR A 51 3.007 4.884 0.383 1.00 1.85 H new ATOM 0 HD2 TYR A 51 5.870 7.953 -0.579 1.00 2.13 H new ATOM 0 HE1 TYR A 51 2.995 5.639 2.751 1.00 1.83 H new ATOM 0 HE2 TYR A 51 5.865 8.698 1.792 1.00 2.31 H new ATOM 0 HH TYR A 51 4.576 6.877 4.306 1.00 1.46 H new ATOM 836 N MET A 52 4.186 3.384 -3.536 1.00 0.65 N ATOM 837 CA MET A 52 3.578 2.991 -4.798 1.00 0.67 C ATOM 838 C MET A 52 2.112 2.671 -4.537 1.00 0.65 C ATOM 839 O MET A 52 1.749 2.369 -3.397 1.00 0.93 O ATOM 840 CB MET A 52 4.309 1.790 -5.414 1.00 0.85 C ATOM 841 CG MET A 52 5.014 2.184 -6.712 1.00 1.76 C ATOM 842 SD MET A 52 6.082 0.881 -7.365 1.00 2.46 S ATOM 843 CE MET A 52 6.582 1.617 -8.933 1.00 3.89 C ATOM 0 H MET A 52 3.815 2.875 -2.734 1.00 0.65 H new ATOM 0 HA MET A 52 3.655 3.806 -5.517 1.00 0.67 H new ATOM 0 HB2 MET A 52 5.038 1.400 -4.704 1.00 0.85 H new ATOM 0 HB3 MET A 52 3.597 0.989 -5.612 1.00 0.85 H new ATOM 0 HG2 MET A 52 4.265 2.441 -7.461 1.00 1.76 H new ATOM 0 HG3 MET A 52 5.610 3.080 -6.537 1.00 1.76 H new ATOM 0 HE1 MET A 52 7.247 0.933 -9.460 1.00 3.89 H new ATOM 0 HE2 MET A 52 5.699 1.807 -9.544 1.00 3.89 H new ATOM 0 HE3 MET A 52 7.102 2.556 -8.745 1.00 3.89 H new ATOM 853 N CYS A 53 1.303 2.743 -5.597 1.00 0.64 N ATOM 854 CA CYS A 53 -0.152 2.661 -5.574 1.00 0.63 C ATOM 855 C CYS A 53 -0.577 1.660 -6.643 1.00 0.73 C ATOM 856 O CYS A 53 0.167 1.428 -7.596 1.00 0.80 O ATOM 857 CB CYS A 53 -0.746 4.043 -5.894 1.00 0.61 C ATOM 858 SG CYS A 53 -0.059 5.390 -4.897 1.00 0.77 S ATOM 0 H CYS A 53 1.668 2.866 -6.541 1.00 0.64 H new ATOM 0 HA CYS A 53 -0.506 2.344 -4.593 1.00 0.63 H new ATOM 0 HB2 CYS A 53 -0.579 4.264 -6.948 1.00 0.61 H new ATOM 0 HB3 CYS A 53 -1.825 4.007 -5.743 1.00 0.61 H new ATOM 863 N CYS A 54 -1.766 1.082 -6.496 1.00 0.79 N ATOM 864 CA CYS A 54 -2.322 0.073 -7.389 1.00 0.88 C ATOM 865 C CYS A 54 -3.836 0.034 -7.167 1.00 0.91 C ATOM 866 O CYS A 54 -4.319 0.588 -6.180 1.00 0.70 O ATOM 867 CB CYS A 54 -1.627 -1.295 -7.155 1.00 0.95 C ATOM 868 SG CYS A 54 -1.744 -2.061 -5.512 1.00 0.82 S ATOM 0 H CYS A 54 -2.390 1.313 -5.723 1.00 0.79 H new ATOM 0 HA CYS A 54 -2.138 0.320 -8.435 1.00 0.88 H new ATOM 0 HB2 CYS A 54 -2.034 -2.001 -7.879 1.00 0.95 H new ATOM 0 HB3 CYS A 54 -0.569 -1.173 -7.389 1.00 0.95 H new ATOM 873 N ASN A 55 -4.551 -0.782 -7.951 1.00 1.00 N ATOM 874 CA ASN A 55 -5.978 -1.052 -7.751 1.00 0.85 C ATOM 875 C ASN A 55 -6.393 -2.439 -8.261 1.00 0.93 C ATOM 876 O ASN A 55 -6.968 -2.611 -9.337 1.00 1.06 O ATOM 877 CB ASN A 55 -6.809 0.037 -8.409 1.00 0.92 C ATOM 878 CG ASN A 55 -6.347 0.283 -9.842 1.00 1.10 C ATOM 879 OD1 ASN A 55 -6.931 -0.200 -10.802 1.00 2.08 O ATOM 880 ND2 ASN A 55 -5.256 1.032 -9.989 1.00 2.16 N ATOM 0 H ASN A 55 -4.151 -1.277 -8.748 1.00 1.00 H new ATOM 0 HA ASN A 55 -6.164 -1.049 -6.677 1.00 0.85 H new ATOM 0 HB2 ASN A 55 -7.860 -0.250 -8.406 1.00 0.92 H new ATOM 0 HB3 ASN A 55 -6.729 0.959 -7.833 1.00 0.92 H new ATOM 0 HD21 ASN A 55 -4.886 1.216 -10.921 1.00 2.16 H new ATOM 0 HD22 ASN A 55 -4.790 1.421 -9.169 1.00 2.16 H new ATOM 887 N THR A 56 -6.159 -3.431 -7.387 1.00 0.87 N ATOM 888 CA THR A 56 -6.325 -4.864 -7.626 1.00 0.93 C ATOM 889 C THR A 56 -6.324 -5.685 -6.320 1.00 0.85 C ATOM 890 O THR A 56 -5.741 -5.280 -5.314 1.00 0.75 O ATOM 891 CB THR A 56 -5.222 -5.367 -8.580 1.00 1.08 C ATOM 892 OG1 THR A 56 -4.014 -4.665 -8.374 1.00 1.04 O ATOM 893 CG2 THR A 56 -5.600 -5.158 -10.044 1.00 1.23 C ATOM 0 H THR A 56 -5.830 -3.237 -6.441 1.00 0.87 H new ATOM 0 HA THR A 56 -7.302 -5.007 -8.087 1.00 0.93 H new ATOM 0 HB THR A 56 -5.103 -6.429 -8.364 1.00 1.08 H new ATOM 0 HG1 THR A 56 -3.999 -4.300 -7.465 1.00 1.04 H new ATOM 0 HG21 THR A 56 -4.797 -5.525 -10.683 1.00 1.23 H new ATOM 0 HG22 THR A 56 -6.518 -5.704 -10.264 1.00 1.23 H new ATOM 0 HG23 THR A 56 -5.756 -4.096 -10.231 1.00 1.23 H new ATOM 901 N ASN A 57 -6.999 -6.847 -6.346 1.00 0.95 N ATOM 902 CA ASN A 57 -7.145 -7.756 -5.207 1.00 0.97 C ATOM 903 C ASN A 57 -5.783 -8.107 -4.628 1.00 1.03 C ATOM 904 O ASN A 57 -5.054 -8.894 -5.226 1.00 1.26 O ATOM 905 CB ASN A 57 -7.861 -9.060 -5.613 1.00 1.18 C ATOM 906 CG ASN A 57 -9.371 -8.961 -5.452 1.00 1.39 C ATOM 907 OD1 ASN A 57 -9.919 -9.326 -4.415 1.00 2.57 O ATOM 908 ND2 ASN A 57 -10.063 -8.455 -6.468 1.00 2.32 N ATOM 0 H ASN A 57 -7.469 -7.185 -7.186 1.00 0.95 H new ATOM 0 HA ASN A 57 -7.746 -7.240 -4.459 1.00 0.97 H new ATOM 0 HB2 ASN A 57 -7.623 -9.296 -6.650 1.00 1.18 H new ATOM 0 HB3 ASN A 57 -7.486 -9.883 -5.005 1.00 1.18 H new ATOM 0 HD21 ASN A 57 -11.076 -8.361 -6.399 1.00 2.32 H new ATOM 0 HD22 ASN A 57 -9.581 -8.160 -7.317 1.00 2.32 H new ATOM 915 N LYS A 58 -5.473 -7.569 -3.446 1.00 0.95 N ATOM 916 CA LYS A 58 -4.308 -7.962 -2.674 1.00 1.19 C ATOM 917 C LYS A 58 -3.021 -7.731 -3.465 1.00 1.30 C ATOM 918 O LYS A 58 -2.061 -8.489 -3.329 1.00 1.66 O ATOM 919 CB LYS A 58 -4.477 -9.419 -2.204 1.00 1.42 C ATOM 920 CG LYS A 58 -5.664 -9.553 -1.239 1.00 1.45 C ATOM 921 CD LYS A 58 -6.122 -11.010 -1.103 1.00 1.49 C ATOM 922 CE LYS A 58 -5.008 -11.907 -0.546 1.00 1.78 C ATOM 923 NZ LYS A 58 -5.470 -13.296 -0.346 1.00 2.34 N ATOM 0 H LYS A 58 -6.033 -6.842 -3.000 1.00 0.95 H new ATOM 0 HA LYS A 58 -4.224 -7.336 -1.785 1.00 1.19 H new ATOM 0 HB2 LYS A 58 -4.630 -10.067 -3.067 1.00 1.42 H new ATOM 0 HB3 LYS A 58 -3.564 -9.754 -1.712 1.00 1.42 H new ATOM 0 HG2 LYS A 58 -5.382 -9.167 -0.259 1.00 1.45 H new ATOM 0 HG3 LYS A 58 -6.494 -8.942 -1.595 1.00 1.45 H new ATOM 0 HD2 LYS A 58 -6.990 -11.058 -0.446 1.00 1.49 H new ATOM 0 HD3 LYS A 58 -6.438 -11.384 -2.077 1.00 1.49 H new ATOM 0 HE2 LYS A 58 -4.160 -11.901 -1.231 1.00 1.78 H new ATOM 0 HE3 LYS A 58 -4.655 -11.501 0.402 1.00 1.78 H new ATOM 0 HZ1 LYS A 58 -4.652 -13.938 -0.352 1.00 2.34 H new ATOM 0 HZ2 LYS A 58 -5.962 -13.370 0.567 1.00 2.34 H new ATOM 0 HZ3 LYS A 58 -6.122 -13.559 -1.112 1.00 2.34 H new ATOM 937 N CYS A 59 -2.987 -6.643 -4.237 1.00 1.06 N ATOM 938 CA CYS A 59 -1.755 -6.151 -4.834 1.00 1.19 C ATOM 939 C CYS A 59 -0.887 -5.534 -3.746 1.00 1.31 C ATOM 940 O CYS A 59 0.223 -6.000 -3.495 1.00 2.04 O ATOM 941 CB CYS A 59 -2.059 -5.166 -5.979 1.00 1.05 C ATOM 942 SG CYS A 59 -3.053 -3.676 -5.628 1.00 1.69 S ATOM 0 H CYS A 59 -3.810 -6.085 -4.462 1.00 1.06 H new ATOM 0 HA CYS A 59 -1.201 -6.977 -5.280 1.00 1.19 H new ATOM 0 HB2 CYS A 59 -1.105 -4.835 -6.390 1.00 1.05 H new ATOM 0 HB3 CYS A 59 -2.569 -5.723 -6.765 1.00 1.05 H new ATOM 947 N ASN A 60 -1.432 -4.511 -3.086 1.00 1.19 N ATOM 948 CA ASN A 60 -0.690 -3.470 -2.389 1.00 1.62 C ATOM 949 C ASN A 60 0.711 -3.313 -2.972 1.00 2.88 C ATOM 950 O ASN A 60 1.689 -3.358 -2.229 1.00 3.38 O ATOM 951 CB ASN A 60 -0.622 -3.709 -0.883 1.00 1.48 C ATOM 952 CG ASN A 60 -1.928 -4.019 -0.179 1.00 1.99 C ATOM 953 OD1 ASN A 60 -2.742 -4.807 -0.652 1.00 3.53 O ATOM 954 ND2 ASN A 60 -2.102 -3.450 1.008 1.00 1.82 N ATOM 0 H ASN A 60 -2.442 -4.384 -3.022 1.00 1.19 H new ATOM 0 HA ASN A 60 -1.238 -2.540 -2.541 1.00 1.62 H new ATOM 0 HB2 ASN A 60 0.066 -4.535 -0.701 1.00 1.48 H new ATOM 0 HB3 ASN A 60 -0.188 -2.824 -0.418 1.00 1.48 H new ATOM 0 HD21 ASN A 60 -2.934 -3.663 1.559 1.00 1.82 H new ATOM 0 HD22 ASN A 60 -1.404 -2.800 1.369 1.00 1.82 H new