USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 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 4 ASN : amide:sc= 0.0732 K(o=2.2,f=-2.2!) USER MOD Set 1.2: A 60 ASN : amide:sc= 2.1 K(o=2.2,f=-12!) USER MOD Single : A 1 LEU N :NH3+ 141:sc= 0.13 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -145:sc= 1 (180deg=0.223) USER MOD Single : A 5 GLN : amide:sc= 0.854 K(o=0.85,f=-5.2!) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= 1.27 (180deg=1.18) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0148) USER MOD Single : A 19 ASN : amide:sc= -0.396 K(o=-0.4,f=-2.7!) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -132:sc= 1.2 (180deg=0.722) USER MOD Single : A 24 MET CE :methyl 167:sc= -0.0533 (180deg=-0.367) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.359 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 -84:sc= 0.959 USER MOD Single : A 46 SER OG : rot -35:sc= 2.12 USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00118) USER MOD Single : A 51 TYR OH : rot 56:sc= 0.898 USER MOD Single : A 52 MET CE :methyl -171:sc= 0 (180deg=-0.114) USER MOD Single : A 55 ASN : amide:sc= -0.335 X(o=-0.34,f=-0.46) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.478 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.032 -3.808 -3.651 1.00 0.81 N ATOM 2 CA LEU A 1 -11.565 -3.937 -3.708 1.00 0.66 C ATOM 3 C LEU A 1 -11.081 -4.477 -2.364 1.00 0.63 C ATOM 4 O LEU A 1 -11.723 -4.221 -1.346 1.00 0.66 O ATOM 5 CB LEU A 1 -10.927 -2.576 -4.027 1.00 0.59 C ATOM 6 CG LEU A 1 -9.391 -2.575 -4.121 1.00 0.61 C ATOM 7 CD1 LEU A 1 -8.902 -3.332 -5.359 1.00 0.72 C ATOM 8 CD2 LEU A 1 -8.902 -1.124 -4.188 1.00 0.63 C ATOM 0 H1 LEU A 1 -13.323 -2.939 -4.143 1.00 0.81 H new ATOM 0 H2 LEU A 1 -13.471 -4.630 -4.112 1.00 0.81 H new ATOM 0 H3 LEU A 1 -13.338 -3.763 -2.658 1.00 0.81 H new ATOM 0 HA LEU A 1 -11.272 -4.627 -4.500 1.00 0.66 H new ATOM 0 HB2 LEU A 1 -11.333 -2.216 -4.973 1.00 0.59 H new ATOM 0 HB3 LEU A 1 -11.228 -1.863 -3.259 1.00 0.59 H new ATOM 0 HG LEU A 1 -8.991 -3.078 -3.241 1.00 0.61 H new ATOM 0 HD11 LEU A 1 -7.813 -3.310 -5.392 1.00 0.72 H new ATOM 0 HD12 LEU A 1 -9.243 -4.366 -5.311 1.00 0.72 H new ATOM 0 HD13 LEU A 1 -9.302 -2.859 -6.256 1.00 0.72 H new ATOM 0 HD21 LEU A 1 -7.814 -1.109 -4.255 1.00 0.63 H new ATOM 0 HD22 LEU A 1 -9.326 -0.637 -5.066 1.00 0.63 H new ATOM 0 HD23 LEU A 1 -9.217 -0.592 -3.291 1.00 0.63 H new ATOM 20 N LYS A 2 -9.981 -5.230 -2.366 1.00 0.61 N ATOM 21 CA LYS A 2 -9.276 -5.605 -1.156 1.00 0.66 C ATOM 22 C LYS A 2 -7.785 -5.612 -1.482 1.00 0.65 C ATOM 23 O LYS A 2 -7.405 -5.961 -2.605 1.00 0.65 O ATOM 24 CB LYS A 2 -9.776 -6.958 -0.630 1.00 0.78 C ATOM 25 CG LYS A 2 -9.693 -8.079 -1.676 1.00 1.52 C ATOM 26 CD LYS A 2 -9.898 -9.465 -1.054 1.00 1.64 C ATOM 27 CE LYS A 2 -11.309 -9.625 -0.470 1.00 1.55 C ATOM 28 NZ LYS A 2 -11.574 -11.010 -0.026 1.00 2.11 N ATOM 0 H LYS A 2 -9.557 -5.596 -3.218 1.00 0.61 H new ATOM 0 HA LYS A 2 -9.464 -4.892 -0.353 1.00 0.66 H new ATOM 0 HB2 LYS A 2 -9.189 -7.241 0.244 1.00 0.78 H new ATOM 0 HB3 LYS A 2 -10.809 -6.853 -0.300 1.00 0.78 H new ATOM 0 HG2 LYS A 2 -10.447 -7.913 -2.446 1.00 1.52 H new ATOM 0 HG3 LYS A 2 -8.721 -8.043 -2.169 1.00 1.52 H new ATOM 0 HD2 LYS A 2 -9.729 -10.231 -1.810 1.00 1.64 H new ATOM 0 HD3 LYS A 2 -9.159 -9.624 -0.268 1.00 1.64 H new ATOM 0 HE2 LYS A 2 -11.431 -8.945 0.373 1.00 1.55 H new ATOM 0 HE3 LYS A 2 -12.046 -9.338 -1.220 1.00 1.55 H new ATOM 0 HZ1 LYS A 2 -12.572 -11.246 -0.201 1.00 2.11 H new ATOM 0 HZ2 LYS A 2 -10.965 -11.667 -0.555 1.00 2.11 H new ATOM 0 HZ3 LYS A 2 -11.372 -11.093 0.991 1.00 2.11 H new ATOM 42 N CYS A 3 -6.969 -5.209 -0.513 1.00 0.79 N ATOM 43 CA CYS A 3 -5.522 -5.158 -0.619 1.00 0.82 C ATOM 44 C CYS A 3 -4.939 -6.223 0.303 1.00 0.74 C ATOM 45 O CYS A 3 -5.662 -6.907 1.026 1.00 0.97 O ATOM 46 CB CYS A 3 -5.007 -3.767 -0.236 1.00 0.92 C ATOM 47 SG CYS A 3 -5.765 -2.373 -1.086 1.00 1.66 S ATOM 0 H CYS A 3 -7.312 -4.899 0.396 1.00 0.79 H new ATOM 0 HA CYS A 3 -5.214 -5.351 -1.647 1.00 0.82 H new ATOM 0 HB2 CYS A 3 -5.150 -3.633 0.836 1.00 0.92 H new ATOM 0 HB3 CYS A 3 -3.933 -3.737 -0.420 1.00 0.92 H new ATOM 52 N ASN A 4 -3.620 -6.368 0.268 1.00 0.75 N ATOM 53 CA ASN A 4 -2.887 -7.334 1.061 1.00 0.85 C ATOM 54 C ASN A 4 -2.555 -6.746 2.427 1.00 0.76 C ATOM 55 O ASN A 4 -3.044 -5.684 2.817 1.00 1.13 O ATOM 56 CB ASN A 4 -1.614 -7.764 0.325 1.00 1.08 C ATOM 57 CG ASN A 4 -1.906 -8.251 -1.082 1.00 1.45 C ATOM 58 OD1 ASN A 4 -2.734 -9.139 -1.259 1.00 1.86 O ATOM 59 ND2 ASN A 4 -1.237 -7.681 -2.077 1.00 1.71 N ATOM 0 H ASN A 4 -3.020 -5.800 -0.330 1.00 0.75 H new ATOM 0 HA ASN A 4 -3.508 -8.217 1.211 1.00 0.85 H new ATOM 0 HB2 ASN A 4 -0.920 -6.925 0.281 1.00 1.08 H new ATOM 0 HB3 ASN A 4 -1.121 -8.557 0.888 1.00 1.08 H new ATOM 0 HD21 ASN A 4 -1.402 -7.978 -3.039 1.00 1.71 H new ATOM 0 HD22 ASN A 4 -0.558 -6.946 -1.880 1.00 1.71 H new ATOM 66 N GLN A 5 -1.749 -7.488 3.180 1.00 1.22 N ATOM 67 CA GLN A 5 -1.602 -7.312 4.607 1.00 1.52 C ATOM 68 C GLN A 5 -0.193 -6.821 4.889 1.00 1.10 C ATOM 69 O GLN A 5 0.621 -6.699 3.982 1.00 2.00 O ATOM 70 CB GLN A 5 -1.946 -8.632 5.319 1.00 2.99 C ATOM 71 CG GLN A 5 -1.709 -9.885 4.455 1.00 4.97 C ATOM 72 CD GLN A 5 -0.228 -10.001 4.095 1.00 6.87 C ATOM 73 OE1 GLN A 5 0.181 -9.631 2.997 1.00 7.79 O ATOM 74 NE2 GLN A 5 0.578 -10.465 5.041 1.00 8.04 N ATOM 0 H GLN A 5 -1.173 -8.240 2.802 1.00 1.22 H new ATOM 0 HA GLN A 5 -2.291 -6.562 4.995 1.00 1.52 H new ATOM 0 HB2 GLN A 5 -1.349 -8.710 6.227 1.00 2.99 H new ATOM 0 HB3 GLN A 5 -2.991 -8.606 5.626 1.00 2.99 H new ATOM 0 HG2 GLN A 5 -2.031 -10.775 4.995 1.00 4.97 H new ATOM 0 HG3 GLN A 5 -2.309 -9.829 3.547 1.00 4.97 H new ATOM 0 HE21 GLN A 5 0.194 -10.761 5.938 1.00 8.04 H new ATOM 0 HE22 GLN A 5 1.582 -10.526 4.871 1.00 8.04 H new ATOM 83 N LEU A 6 0.098 -6.540 6.154 1.00 1.49 N ATOM 84 CA LEU A 6 1.457 -6.234 6.557 1.00 1.64 C ATOM 85 C LEU A 6 2.331 -7.460 6.284 1.00 1.66 C ATOM 86 O LEU A 6 3.226 -7.436 5.437 1.00 2.17 O ATOM 87 CB LEU A 6 1.455 -5.863 8.050 1.00 2.25 C ATOM 88 CG LEU A 6 0.808 -4.493 8.314 1.00 2.22 C ATOM 89 CD1 LEU A 6 0.422 -4.375 9.793 1.00 3.24 C ATOM 90 CD2 LEU A 6 1.772 -3.362 7.941 1.00 1.88 C ATOM 0 H LEU A 6 -0.586 -6.519 6.910 1.00 1.49 H new ATOM 0 HA LEU A 6 1.859 -5.391 5.995 1.00 1.64 H new ATOM 0 HB2 LEU A 6 0.919 -6.629 8.611 1.00 2.25 H new ATOM 0 HB3 LEU A 6 2.480 -5.855 8.421 1.00 2.25 H new ATOM 0 HG LEU A 6 -0.087 -4.408 7.698 1.00 2.22 H new ATOM 0 HD11 LEU A 6 -0.036 -3.402 9.973 1.00 3.24 H new ATOM 0 HD12 LEU A 6 -0.287 -5.163 10.048 1.00 3.24 H new ATOM 0 HD13 LEU A 6 1.314 -4.476 10.411 1.00 3.24 H new ATOM 0 HD21 LEU A 6 1.297 -2.400 8.135 1.00 1.88 H new ATOM 0 HD22 LEU A 6 2.679 -3.445 8.539 1.00 1.88 H new ATOM 0 HD23 LEU A 6 2.026 -3.435 6.884 1.00 1.88 H new ATOM 102 N ILE A 7 2.031 -8.519 7.035 1.00 2.08 N ATOM 103 CA ILE A 7 2.933 -9.576 7.472 1.00 2.59 C ATOM 104 C ILE A 7 2.139 -10.854 7.779 1.00 2.88 C ATOM 105 O ILE A 7 2.264 -11.839 7.056 1.00 3.22 O ATOM 106 CB ILE A 7 3.924 -9.077 8.558 1.00 3.09 C ATOM 107 CG1 ILE A 7 5.076 -8.267 7.931 1.00 3.16 C ATOM 108 CG2 ILE A 7 4.521 -10.226 9.396 1.00 3.80 C ATOM 109 CD1 ILE A 7 6.095 -7.796 8.973 1.00 4.13 C ATOM 0 H ILE A 7 1.082 -8.668 7.377 1.00 2.08 H new ATOM 0 HA ILE A 7 3.605 -9.866 6.664 1.00 2.59 H new ATOM 0 HB ILE A 7 3.339 -8.440 9.221 1.00 3.09 H new ATOM 0 HG12 ILE A 7 5.581 -8.879 7.184 1.00 3.16 H new ATOM 0 HG13 ILE A 7 4.666 -7.401 7.411 1.00 3.16 H new ATOM 0 HG21 ILE A 7 5.206 -9.817 10.139 1.00 3.80 H new ATOM 0 HG22 ILE A 7 3.718 -10.764 9.900 1.00 3.80 H new ATOM 0 HG23 ILE A 7 5.061 -10.911 8.742 1.00 3.80 H new ATOM 0 HD11 ILE A 7 6.885 -7.231 8.479 1.00 4.13 H new ATOM 0 HD12 ILE A 7 5.598 -7.161 9.706 1.00 4.13 H new ATOM 0 HD13 ILE A 7 6.528 -8.661 9.476 1.00 4.13 H new ATOM 121 N PRO A 8 1.275 -10.838 8.798 1.00 2.88 N ATOM 122 CA PRO A 8 0.359 -11.920 9.089 1.00 3.17 C ATOM 123 C PRO A 8 -0.710 -12.002 7.990 1.00 2.86 C ATOM 124 O PRO A 8 -1.013 -10.988 7.354 1.00 2.57 O ATOM 125 CB PRO A 8 -0.237 -11.606 10.465 1.00 3.39 C ATOM 126 CG PRO A 8 0.056 -10.125 10.718 1.00 3.11 C ATOM 127 CD PRO A 8 1.141 -9.743 9.719 1.00 2.76 C ATOM 0 HA PRO A 8 0.849 -12.894 9.109 1.00 3.17 H new ATOM 0 HB2 PRO A 8 -1.309 -11.801 10.480 1.00 3.39 H new ATOM 0 HB3 PRO A 8 0.211 -12.231 11.237 1.00 3.39 H new ATOM 0 HG2 PRO A 8 -0.839 -9.519 10.575 1.00 3.11 H new ATOM 0 HG3 PRO A 8 0.392 -9.962 11.742 1.00 3.11 H new ATOM 0 HD2 PRO A 8 0.873 -8.827 9.192 1.00 2.76 H new ATOM 0 HD3 PRO A 8 2.085 -9.552 10.230 1.00 2.76 H new ATOM 135 N PRO A 9 -1.276 -13.190 7.730 1.00 2.95 N ATOM 136 CA PRO A 9 -2.328 -13.369 6.749 1.00 2.82 C ATOM 137 C PRO A 9 -3.665 -12.863 7.286 1.00 2.77 C ATOM 138 O PRO A 9 -4.467 -13.633 7.808 1.00 3.70 O ATOM 139 CB PRO A 9 -2.361 -14.859 6.411 1.00 3.02 C ATOM 140 CG PRO A 9 -1.691 -15.546 7.604 1.00 3.29 C ATOM 141 CD PRO A 9 -0.886 -14.458 8.319 1.00 3.26 C ATOM 0 HA PRO A 9 -2.137 -12.788 5.847 1.00 2.82 H new ATOM 0 HB2 PRO A 9 -3.384 -15.211 6.275 1.00 3.02 H new ATOM 0 HB3 PRO A 9 -1.827 -15.066 5.484 1.00 3.02 H new ATOM 0 HG2 PRO A 9 -2.434 -15.983 8.271 1.00 3.29 H new ATOM 0 HG3 PRO A 9 -1.043 -16.358 7.273 1.00 3.29 H new ATOM 0 HD2 PRO A 9 -1.091 -14.466 9.389 1.00 3.26 H new ATOM 0 HD3 PRO A 9 0.184 -14.627 8.198 1.00 3.26 H new ATOM 149 N PHE A 10 -3.920 -11.569 7.097 1.00 2.00 N ATOM 150 CA PHE A 10 -5.259 -11.003 7.209 1.00 1.88 C ATOM 151 C PHE A 10 -5.793 -10.564 5.854 1.00 1.64 C ATOM 152 O PHE A 10 -7.009 -10.516 5.686 1.00 3.07 O ATOM 153 CB PHE A 10 -5.253 -9.796 8.150 1.00 2.31 C ATOM 154 CG PHE A 10 -4.687 -10.067 9.529 1.00 2.53 C ATOM 155 CD1 PHE A 10 -5.045 -11.239 10.223 1.00 3.51 C ATOM 156 CD2 PHE A 10 -3.810 -9.142 10.123 1.00 2.99 C ATOM 157 CE1 PHE A 10 -4.483 -11.511 11.481 1.00 4.00 C ATOM 158 CE2 PHE A 10 -3.298 -9.388 11.408 1.00 3.43 C ATOM 159 CZ PHE A 10 -3.606 -10.588 12.072 1.00 3.59 C ATOM 0 H PHE A 10 -3.201 -10.885 6.862 1.00 2.00 H new ATOM 0 HA PHE A 10 -5.906 -11.784 7.609 1.00 1.88 H new ATOM 0 HB2 PHE A 10 -4.676 -8.995 7.687 1.00 2.31 H new ATOM 0 HB3 PHE A 10 -6.275 -9.432 8.257 1.00 2.31 H new ATOM 0 HD1 PHE A 10 -5.752 -11.929 9.787 1.00 3.51 H new ATOM 0 HD2 PHE A 10 -3.530 -8.244 9.592 1.00 2.99 H new ATOM 0 HE1 PHE A 10 -4.726 -12.430 11.994 1.00 4.00 H new ATOM 0 HE2 PHE A 10 -2.667 -8.654 11.886 1.00 3.43 H new ATOM 0 HZ PHE A 10 -3.168 -10.800 13.036 1.00 3.59 H new ATOM 169 N TRP A 11 -4.892 -10.143 4.946 1.00 0.82 N ATOM 170 CA TRP A 11 -5.199 -9.165 3.898 1.00 0.81 C ATOM 171 C TRP A 11 -5.964 -7.981 4.520 1.00 1.32 C ATOM 172 O TRP A 11 -6.058 -7.883 5.745 1.00 2.05 O ATOM 173 CB TRP A 11 -5.848 -9.832 2.664 1.00 0.72 C ATOM 174 CG TRP A 11 -6.805 -10.960 2.898 1.00 0.87 C ATOM 175 CD1 TRP A 11 -6.459 -12.235 3.194 1.00 1.08 C ATOM 176 CD2 TRP A 11 -8.260 -10.917 2.968 1.00 0.98 C ATOM 177 NE1 TRP A 11 -7.591 -12.972 3.472 1.00 1.30 N ATOM 178 CE2 TRP A 11 -8.735 -12.210 3.341 1.00 1.25 C ATOM 179 CE3 TRP A 11 -9.225 -9.906 2.781 1.00 1.04 C ATOM 180 CZ2 TRP A 11 -10.100 -12.486 3.515 1.00 1.51 C ATOM 181 CZ3 TRP A 11 -10.595 -10.172 2.956 1.00 1.31 C ATOM 182 CH2 TRP A 11 -11.036 -11.457 3.319 1.00 1.52 C ATOM 0 H TRP A 11 -3.928 -10.476 4.923 1.00 0.82 H new ATOM 0 HA TRP A 11 -4.285 -8.738 3.484 1.00 0.81 H new ATOM 0 HB2 TRP A 11 -6.374 -9.059 2.104 1.00 0.72 H new ATOM 0 HB3 TRP A 11 -5.047 -10.201 2.023 1.00 0.72 H new ATOM 0 HD1 TRP A 11 -5.449 -12.617 3.210 1.00 1.08 H new ATOM 0 HE1 TRP A 11 -7.584 -13.956 3.741 1.00 1.30 H new ATOM 0 HE3 TRP A 11 -8.908 -8.913 2.499 1.00 1.04 H new ATOM 0 HZ2 TRP A 11 -10.426 -13.476 3.796 1.00 1.51 H new ATOM 0 HZ3 TRP A 11 -11.316 -9.381 2.810 1.00 1.31 H new ATOM 0 HH2 TRP A 11 -12.091 -11.652 3.447 1.00 1.52 H new ATOM 192 N LYS A 12 -6.463 -7.031 3.727 1.00 1.23 N ATOM 193 CA LYS A 12 -7.437 -6.069 4.228 1.00 1.56 C ATOM 194 C LYS A 12 -8.460 -5.722 3.148 1.00 1.16 C ATOM 195 O LYS A 12 -8.092 -5.343 2.037 1.00 1.00 O ATOM 196 CB LYS A 12 -6.731 -4.803 4.733 1.00 2.20 C ATOM 197 CG LYS A 12 -6.002 -5.046 6.064 1.00 2.82 C ATOM 198 CD LYS A 12 -5.546 -3.740 6.722 1.00 3.48 C ATOM 199 CE LYS A 12 -4.298 -3.174 6.035 1.00 4.90 C ATOM 200 NZ LYS A 12 -3.060 -3.867 6.442 1.00 6.12 N ATOM 0 H LYS A 12 -6.210 -6.910 2.746 1.00 1.23 H new ATOM 0 HA LYS A 12 -7.968 -6.523 5.064 1.00 1.56 H new ATOM 0 HB2 LYS A 12 -6.016 -4.463 3.984 1.00 2.20 H new ATOM 0 HB3 LYS A 12 -7.463 -4.005 4.860 1.00 2.20 H new ATOM 0 HG2 LYS A 12 -6.663 -5.582 6.745 1.00 2.82 H new ATOM 0 HG3 LYS A 12 -5.136 -5.685 5.890 1.00 2.82 H new ATOM 0 HD2 LYS A 12 -6.352 -3.007 6.677 1.00 3.48 H new ATOM 0 HD3 LYS A 12 -5.334 -3.917 7.777 1.00 3.48 H new ATOM 0 HE2 LYS A 12 -4.416 -3.254 4.954 1.00 4.90 H new ATOM 0 HE3 LYS A 12 -4.209 -2.113 6.269 1.00 4.90 H new ATOM 0 HZ1 LYS A 12 -2.272 -3.552 5.841 1.00 6.12 H new ATOM 0 HZ2 LYS A 12 -2.848 -3.644 7.435 1.00 6.12 H new ATOM 0 HZ3 LYS A 12 -3.186 -4.894 6.337 1.00 6.12 H new ATOM 214 N THR A 13 -9.747 -5.824 3.482 1.00 1.14 N ATOM 215 CA THR A 13 -10.821 -5.303 2.650 1.00 0.91 C ATOM 216 C THR A 13 -10.726 -3.780 2.606 1.00 0.92 C ATOM 217 O THR A 13 -10.379 -3.161 3.611 1.00 1.32 O ATOM 218 CB THR A 13 -12.168 -5.751 3.226 1.00 1.18 C ATOM 219 OG1 THR A 13 -12.134 -7.151 3.402 1.00 1.35 O ATOM 220 CG2 THR A 13 -13.331 -5.398 2.293 1.00 1.14 C ATOM 0 H THR A 13 -10.070 -6.272 4.340 1.00 1.14 H new ATOM 0 HA THR A 13 -10.734 -5.687 1.634 1.00 0.91 H new ATOM 0 HB THR A 13 -12.327 -5.235 4.173 1.00 1.18 H new ATOM 0 HG1 THR A 13 -12.989 -7.455 3.772 1.00 1.35 H new ATOM 0 HG21 THR A 13 -14.268 -5.732 2.737 1.00 1.14 H new ATOM 0 HG22 THR A 13 -13.364 -4.319 2.145 1.00 1.14 H new ATOM 0 HG23 THR A 13 -13.189 -5.892 1.332 1.00 1.14 H new ATOM 228 N CYS A 14 -11.043 -3.175 1.458 1.00 0.67 N ATOM 229 CA CYS A 14 -11.018 -1.727 1.332 1.00 0.80 C ATOM 230 C CYS A 14 -12.386 -1.141 1.659 1.00 0.78 C ATOM 231 O CYS A 14 -13.372 -1.561 1.053 1.00 0.86 O ATOM 232 CB CYS A 14 -10.585 -1.321 -0.070 1.00 1.00 C ATOM 233 SG CYS A 14 -8.899 -1.777 -0.501 1.00 1.16 S ATOM 0 H CYS A 14 -11.318 -3.669 0.609 1.00 0.67 H new ATOM 0 HA CYS A 14 -10.294 -1.331 2.044 1.00 0.80 H new ATOM 0 HB2 CYS A 14 -11.265 -1.775 -0.791 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -10.691 -0.241 -0.169 1.00 1.00 H new ATOM 238 N PRO A 15 -12.479 -0.198 2.613 1.00 0.80 N ATOM 239 CA PRO A 15 -13.743 0.426 2.942 1.00 0.94 C ATOM 240 C PRO A 15 -14.165 1.420 1.856 1.00 0.86 C ATOM 241 O PRO A 15 -13.377 1.843 1.007 1.00 0.81 O ATOM 242 CB PRO A 15 -13.551 1.083 4.312 1.00 1.10 C ATOM 243 CG PRO A 15 -12.039 1.217 4.499 1.00 1.02 C ATOM 244 CD PRO A 15 -11.402 0.297 3.457 1.00 0.83 C ATOM 0 HA PRO A 15 -14.555 -0.300 2.989 1.00 0.94 H new ATOM 0 HB2 PRO A 15 -14.038 2.057 4.351 1.00 1.10 H new ATOM 0 HB3 PRO A 15 -13.991 0.475 5.103 1.00 1.10 H new ATOM 0 HG2 PRO A 15 -11.718 2.249 4.356 1.00 1.02 H new ATOM 0 HG3 PRO A 15 -11.743 0.928 5.508 1.00 1.02 H new ATOM 0 HD2 PRO A 15 -10.665 0.838 2.864 1.00 0.83 H new ATOM 0 HD3 PRO A 15 -10.879 -0.529 3.940 1.00 0.83 H new ATOM 252 N LYS A 16 -15.447 1.788 1.866 1.00 0.97 N ATOM 253 CA LYS A 16 -16.002 2.645 0.835 1.00 1.03 C ATOM 254 C LYS A 16 -15.323 4.014 0.869 1.00 1.05 C ATOM 255 O LYS A 16 -15.210 4.628 1.926 1.00 1.31 O ATOM 256 CB LYS A 16 -17.523 2.731 0.987 1.00 1.31 C ATOM 257 CG LYS A 16 -18.152 3.562 -0.143 1.00 1.53 C ATOM 258 CD LYS A 16 -18.333 5.043 0.233 1.00 3.12 C ATOM 259 CE LYS A 16 -19.772 5.350 0.666 1.00 3.88 C ATOM 260 NZ LYS A 16 -20.162 4.610 1.884 1.00 4.92 N ATOM 0 H LYS A 16 -16.116 1.502 2.581 1.00 0.97 H new ATOM 0 HA LYS A 16 -15.805 2.218 -0.148 1.00 1.03 H new ATOM 0 HB2 LYS A 16 -17.948 1.727 0.983 1.00 1.31 H new ATOM 0 HB3 LYS A 16 -17.770 3.178 1.950 1.00 1.31 H new ATOM 0 HG2 LYS A 16 -17.524 3.492 -1.031 1.00 1.53 H new ATOM 0 HG3 LYS A 16 -19.121 3.137 -0.403 1.00 1.53 H new ATOM 0 HD2 LYS A 16 -17.648 5.299 1.041 1.00 3.12 H new ATOM 0 HD3 LYS A 16 -18.069 5.669 -0.619 1.00 3.12 H new ATOM 0 HE2 LYS A 16 -19.874 6.420 0.846 1.00 3.88 H new ATOM 0 HE3 LYS A 16 -20.455 5.096 -0.145 1.00 3.88 H new ATOM 0 HZ1 LYS A 16 -21.142 4.850 2.137 1.00 4.92 H new ATOM 0 HZ2 LYS A 16 -20.091 3.588 1.707 1.00 4.92 H new ATOM 0 HZ3 LYS A 16 -19.528 4.871 2.666 1.00 4.92 H new ATOM 274 N GLY A 17 -14.882 4.491 -0.297 1.00 0.98 N ATOM 275 CA GLY A 17 -14.209 5.772 -0.425 1.00 1.06 C ATOM 276 C GLY A 17 -12.738 5.703 -0.015 1.00 0.74 C ATOM 277 O GLY A 17 -12.078 6.736 0.047 1.00 1.15 O ATOM 0 H GLY A 17 -14.986 3.991 -1.180 1.00 0.98 H new ATOM 0 HA2 GLY A 17 -14.280 6.114 -1.457 1.00 1.06 H new ATOM 0 HA3 GLY A 17 -14.721 6.511 0.192 1.00 1.06 H new ATOM 281 N LYS A 18 -12.203 4.502 0.237 1.00 0.56 N ATOM 282 CA LYS A 18 -10.796 4.309 0.533 1.00 0.56 C ATOM 283 C LYS A 18 -10.336 3.037 -0.172 1.00 0.64 C ATOM 284 O LYS A 18 -10.136 2.011 0.472 1.00 1.02 O ATOM 285 CB LYS A 18 -10.626 4.259 2.056 1.00 0.87 C ATOM 286 CG LYS A 18 -9.145 4.203 2.435 1.00 1.05 C ATOM 287 CD LYS A 18 -8.943 4.141 3.951 1.00 0.79 C ATOM 288 CE LYS A 18 -8.304 5.431 4.489 1.00 1.36 C ATOM 289 NZ LYS A 18 -9.144 6.625 4.251 1.00 2.69 N ATOM 0 H LYS A 18 -12.745 3.638 0.239 1.00 0.56 H new ATOM 0 HA LYS A 18 -10.174 5.127 0.168 1.00 0.56 H new ATOM 0 HB2 LYS A 18 -11.089 5.137 2.507 1.00 0.87 H new ATOM 0 HB3 LYS A 18 -11.142 3.386 2.456 1.00 0.87 H new ATOM 0 HG2 LYS A 18 -8.685 3.330 1.972 1.00 1.05 H new ATOM 0 HG3 LYS A 18 -8.635 5.081 2.037 1.00 1.05 H new ATOM 0 HD2 LYS A 18 -9.903 3.978 4.440 1.00 0.79 H new ATOM 0 HD3 LYS A 18 -8.310 3.289 4.200 1.00 0.79 H new ATOM 0 HE2 LYS A 18 -8.125 5.325 5.559 1.00 1.36 H new ATOM 0 HE3 LYS A 18 -7.332 5.575 4.016 1.00 1.36 H new ATOM 0 HZ1 LYS A 18 -8.708 7.452 4.706 1.00 2.69 H new ATOM 0 HZ2 LYS A 18 -9.224 6.795 3.228 1.00 2.69 H new ATOM 0 HZ3 LYS A 18 -10.091 6.468 4.651 1.00 2.69 H new ATOM 303 N ASN A 19 -10.208 3.100 -1.503 1.00 0.51 N ATOM 304 CA ASN A 19 -9.931 1.935 -2.339 1.00 0.50 C ATOM 305 C ASN A 19 -8.764 2.209 -3.279 1.00 0.47 C ATOM 306 O ASN A 19 -8.859 1.923 -4.470 1.00 0.55 O ATOM 307 CB ASN A 19 -11.172 1.492 -3.137 1.00 0.57 C ATOM 308 CG ASN A 19 -12.358 1.131 -2.254 1.00 0.97 C ATOM 309 OD1 ASN A 19 -12.668 -0.042 -2.069 1.00 2.26 O ATOM 310 ND2 ASN A 19 -13.024 2.132 -1.691 1.00 1.63 N ATOM 0 H ASN A 19 -10.295 3.969 -2.030 1.00 0.51 H new ATOM 0 HA ASN A 19 -9.659 1.117 -1.672 1.00 0.50 H new ATOM 0 HB2 ASN A 19 -11.464 2.293 -3.816 1.00 0.57 H new ATOM 0 HB3 ASN A 19 -10.911 0.631 -3.753 1.00 0.57 H new ATOM 0 HD21 ASN A 19 -13.820 1.937 -1.084 1.00 1.63 H new ATOM 0 HD22 ASN A 19 -12.740 3.096 -1.866 1.00 1.63 H new ATOM 317 N LEU A 20 -7.650 2.711 -2.747 1.00 0.45 N ATOM 318 CA LEU A 20 -6.373 2.634 -3.439 1.00 0.51 C ATOM 319 C LEU A 20 -5.446 1.702 -2.699 1.00 0.70 C ATOM 320 O LEU A 20 -5.192 1.938 -1.529 1.00 1.34 O ATOM 321 CB LEU A 20 -5.728 4.014 -3.564 1.00 0.55 C ATOM 322 CG LEU A 20 -6.305 4.773 -4.766 1.00 0.45 C ATOM 323 CD1 LEU A 20 -5.539 6.077 -4.979 1.00 0.58 C ATOM 324 CD2 LEU A 20 -6.219 3.942 -6.039 1.00 0.41 C ATOM 0 H LEU A 20 -7.611 3.174 -1.839 1.00 0.45 H new ATOM 0 HA LEU A 20 -6.553 2.250 -4.443 1.00 0.51 H new ATOM 0 HB2 LEU A 20 -5.898 4.585 -2.651 1.00 0.55 H new ATOM 0 HB3 LEU A 20 -4.649 3.908 -3.678 1.00 0.55 H new ATOM 0 HG LEU A 20 -7.353 4.982 -4.551 1.00 0.45 H new ATOM 0 HD11 LEU A 20 -5.956 6.608 -5.834 1.00 0.58 H new ATOM 0 HD12 LEU A 20 -5.625 6.699 -4.088 1.00 0.58 H new ATOM 0 HD13 LEU A 20 -4.488 5.855 -5.167 1.00 0.58 H new ATOM 0 HD21 LEU A 20 -6.636 4.508 -6.872 1.00 0.41 H new ATOM 0 HD22 LEU A 20 -5.176 3.704 -6.248 1.00 0.41 H new ATOM 0 HD23 LEU A 20 -6.783 3.018 -5.909 1.00 0.41 H new ATOM 336 N CYS A 21 -4.901 0.683 -3.364 1.00 0.36 N ATOM 337 CA CYS A 21 -3.923 -0.179 -2.725 1.00 0.45 C ATOM 338 C CYS A 21 -2.569 0.504 -2.854 1.00 0.39 C ATOM 339 O CYS A 21 -2.135 0.802 -3.965 1.00 0.44 O ATOM 340 CB CYS A 21 -3.921 -1.586 -3.338 1.00 0.73 C ATOM 341 SG CYS A 21 -5.429 -2.554 -3.116 1.00 0.75 S ATOM 0 H CYS A 21 -5.120 0.441 -4.331 1.00 0.36 H new ATOM 0 HA CYS A 21 -4.170 -0.322 -1.673 1.00 0.45 H new ATOM 0 HB2 CYS A 21 -3.727 -1.494 -4.407 1.00 0.73 H new ATOM 0 HB3 CYS A 21 -3.089 -2.145 -2.910 1.00 0.73 H new ATOM 346 N TYR A 22 -1.925 0.787 -1.717 1.00 0.43 N ATOM 347 CA TYR A 22 -0.573 1.330 -1.668 1.00 0.43 C ATOM 348 C TYR A 22 0.345 0.370 -0.920 1.00 0.48 C ATOM 349 O TYR A 22 -0.118 -0.464 -0.138 1.00 0.57 O ATOM 350 CB TYR A 22 -0.554 2.712 -0.992 1.00 0.43 C ATOM 351 CG TYR A 22 -0.506 2.673 0.528 1.00 0.46 C ATOM 352 CD1 TYR A 22 -1.694 2.455 1.248 1.00 1.52 C ATOM 353 CD2 TYR A 22 0.721 2.747 1.214 1.00 1.60 C ATOM 354 CE1 TYR A 22 -1.661 2.330 2.648 1.00 1.56 C ATOM 355 CE2 TYR A 22 0.758 2.577 2.608 1.00 1.64 C ATOM 356 CZ TYR A 22 -0.434 2.389 3.328 1.00 0.69 C ATOM 357 OH TYR A 22 -0.392 2.273 4.686 1.00 0.80 O ATOM 0 H TYR A 22 -2.338 0.642 -0.796 1.00 0.43 H new ATOM 0 HA TYR A 22 -0.216 1.449 -2.691 1.00 0.43 H new ATOM 0 HB2 TYR A 22 0.310 3.268 -1.356 1.00 0.43 H new ATOM 0 HB3 TYR A 22 -1.441 3.265 -1.300 1.00 0.43 H new ATOM 0 HD1 TYR A 22 -2.635 2.383 0.724 1.00 1.52 H new ATOM 0 HD2 TYR A 22 1.634 2.934 0.669 1.00 1.60 H new ATOM 0 HE1 TYR A 22 -2.579 2.189 3.200 1.00 1.56 H new ATOM 0 HE2 TYR A 22 1.705 2.591 3.128 1.00 1.64 H new ATOM 0 HH TYR A 22 -1.134 1.709 4.989 1.00 0.80 H new ATOM 367 N LYS A 23 1.652 0.546 -1.104 1.00 0.51 N ATOM 368 CA LYS A 23 2.652 0.022 -0.190 1.00 0.60 C ATOM 369 C LYS A 23 3.719 1.088 0.054 1.00 0.54 C ATOM 370 O LYS A 23 4.298 1.609 -0.900 1.00 0.64 O ATOM 371 CB LYS A 23 3.259 -1.277 -0.723 1.00 1.00 C ATOM 372 CG LYS A 23 3.582 -1.211 -2.218 1.00 1.53 C ATOM 373 CD LYS A 23 4.620 -2.286 -2.546 1.00 1.11 C ATOM 374 CE LYS A 23 4.622 -2.633 -4.038 1.00 2.35 C ATOM 375 NZ LYS A 23 3.417 -3.404 -4.419 1.00 3.38 N ATOM 0 H LYS A 23 2.043 1.058 -1.895 1.00 0.51 H new ATOM 0 HA LYS A 23 2.179 -0.221 0.761 1.00 0.60 H new ATOM 0 HB2 LYS A 23 4.170 -1.501 -0.169 1.00 1.00 H new ATOM 0 HB3 LYS A 23 2.565 -2.098 -0.542 1.00 1.00 H new ATOM 0 HG2 LYS A 23 2.678 -1.367 -2.807 1.00 1.53 H new ATOM 0 HG3 LYS A 23 3.965 -0.224 -2.478 1.00 1.53 H new ATOM 0 HD2 LYS A 23 5.610 -1.938 -2.252 1.00 1.11 H new ATOM 0 HD3 LYS A 23 4.411 -3.183 -1.964 1.00 1.11 H new ATOM 0 HE2 LYS A 23 4.669 -1.716 -4.625 1.00 2.35 H new ATOM 0 HE3 LYS A 23 5.515 -3.211 -4.277 1.00 2.35 H new ATOM 0 HZ1 LYS A 23 3.698 -4.231 -4.984 1.00 3.38 H new ATOM 0 HZ2 LYS A 23 2.923 -3.722 -3.561 1.00 3.38 H new ATOM 0 HZ3 LYS A 23 2.782 -2.801 -4.980 1.00 3.38 H new ATOM 389 N MET A 24 3.964 1.421 1.321 1.00 0.52 N ATOM 390 CA MET A 24 5.000 2.365 1.702 1.00 0.46 C ATOM 391 C MET A 24 6.323 1.610 1.807 1.00 0.48 C ATOM 392 O MET A 24 6.497 0.765 2.687 1.00 0.62 O ATOM 393 CB MET A 24 4.619 3.040 3.023 1.00 0.53 C ATOM 394 CG MET A 24 5.737 3.974 3.500 1.00 0.63 C ATOM 395 SD MET A 24 5.247 5.222 4.715 1.00 0.93 S ATOM 396 CE MET A 24 4.560 4.181 6.011 1.00 2.55 C ATOM 0 H MET A 24 3.444 1.039 2.111 1.00 0.52 H new ATOM 0 HA MET A 24 5.107 3.151 0.955 1.00 0.46 H new ATOM 0 HB2 MET A 24 3.696 3.606 2.894 1.00 0.53 H new ATOM 0 HB3 MET A 24 4.425 2.281 3.781 1.00 0.53 H new ATOM 0 HG2 MET A 24 6.534 3.367 3.930 1.00 0.63 H new ATOM 0 HG3 MET A 24 6.156 4.483 2.632 1.00 0.63 H new ATOM 0 HE1 MET A 24 4.427 4.770 6.918 1.00 2.55 H new ATOM 0 HE2 MET A 24 3.596 3.787 5.689 1.00 2.55 H new ATOM 0 HE3 MET A 24 5.241 3.354 6.212 1.00 2.55 H new ATOM 406 N THR A 25 7.239 1.905 0.889 1.00 0.54 N ATOM 407 CA THR A 25 8.582 1.352 0.822 1.00 0.62 C ATOM 408 C THR A 25 9.608 2.447 1.158 1.00 0.46 C ATOM 409 O THR A 25 9.285 3.631 1.244 1.00 0.49 O ATOM 410 CB THR A 25 8.800 0.753 -0.585 1.00 0.93 C ATOM 411 OG1 THR A 25 7.664 0.913 -1.420 1.00 1.03 O ATOM 412 CG2 THR A 25 9.092 -0.746 -0.528 1.00 1.37 C ATOM 0 H THR A 25 7.053 2.568 0.137 1.00 0.54 H new ATOM 0 HA THR A 25 8.713 0.554 1.553 1.00 0.62 H new ATOM 0 HB THR A 25 9.651 1.298 -0.993 1.00 0.93 H new ATOM 0 HG1 THR A 25 7.847 0.522 -2.300 1.00 1.03 H new ATOM 0 HG21 THR A 25 9.239 -1.127 -1.539 1.00 1.37 H new ATOM 0 HG22 THR A 25 9.994 -0.919 0.059 1.00 1.37 H new ATOM 0 HG23 THR A 25 8.252 -1.263 -0.064 1.00 1.37 H new ATOM 420 N MET A 26 10.871 2.069 1.343 1.00 0.51 N ATOM 421 CA MET A 26 11.946 3.030 1.542 1.00 0.54 C ATOM 422 C MET A 26 12.571 3.365 0.196 1.00 0.69 C ATOM 423 O MET A 26 12.706 2.493 -0.655 1.00 0.80 O ATOM 424 CB MET A 26 13.016 2.445 2.463 1.00 0.62 C ATOM 425 CG MET A 26 12.427 1.973 3.797 1.00 0.80 C ATOM 426 SD MET A 26 11.865 0.252 3.818 1.00 2.51 S ATOM 427 CE MET A 26 11.329 0.112 5.534 1.00 3.16 C ATOM 0 H MET A 26 11.173 1.095 1.359 1.00 0.51 H new ATOM 0 HA MET A 26 11.538 3.931 2.000 1.00 0.54 H new ATOM 0 HB2 MET A 26 13.505 1.607 1.965 1.00 0.62 H new ATOM 0 HB3 MET A 26 13.783 3.196 2.651 1.00 0.62 H new ATOM 0 HG2 MET A 26 13.179 2.104 4.576 1.00 0.80 H new ATOM 0 HG3 MET A 26 11.586 2.617 4.054 1.00 0.80 H new ATOM 0 HE1 MET A 26 10.952 -0.894 5.716 1.00 3.16 H new ATOM 0 HE2 MET A 26 12.172 0.309 6.196 1.00 3.16 H new ATOM 0 HE3 MET A 26 10.538 0.837 5.728 1.00 3.16 H new ATOM 437 N ARG A 27 13.006 4.606 0.011 1.00 0.90 N ATOM 438 CA ARG A 27 13.925 4.931 -1.068 1.00 1.13 C ATOM 439 C ARG A 27 15.342 4.445 -0.750 1.00 1.17 C ATOM 440 O ARG A 27 16.057 3.987 -1.638 1.00 1.30 O ATOM 441 CB ARG A 27 13.875 6.440 -1.312 1.00 1.38 C ATOM 442 CG ARG A 27 14.086 6.831 -2.780 1.00 1.41 C ATOM 443 CD ARG A 27 15.561 6.672 -3.196 1.00 1.68 C ATOM 444 NE ARG A 27 15.897 7.557 -4.323 1.00 2.54 N ATOM 445 CZ ARG A 27 17.137 7.771 -4.796 1.00 3.47 C ATOM 446 NH1 ARG A 27 18.168 7.061 -4.324 1.00 3.86 N ATOM 447 NH2 ARG A 27 17.336 8.698 -5.740 1.00 4.61 N ATOM 0 H ARG A 27 12.737 5.399 0.593 1.00 0.90 H new ATOM 0 HA ARG A 27 13.624 4.416 -1.980 1.00 1.13 H new ATOM 0 HB2 ARG A 27 12.910 6.822 -0.978 1.00 1.38 H new ATOM 0 HB3 ARG A 27 14.638 6.924 -0.702 1.00 1.38 H new ATOM 0 HG2 ARG A 27 13.457 6.210 -3.418 1.00 1.41 H new ATOM 0 HG3 ARG A 27 13.772 7.864 -2.932 1.00 1.41 H new ATOM 0 HD2 ARG A 27 16.207 6.899 -2.348 1.00 1.68 H new ATOM 0 HD3 ARG A 27 15.753 5.636 -3.475 1.00 1.68 H new ATOM 0 HE ARG A 27 15.128 8.047 -4.781 1.00 2.54 H new ATOM 0 HH11 ARG A 27 18.014 6.355 -3.604 1.00 3.86 H new ATOM 0 HH12 ARG A 27 19.108 7.225 -4.685 1.00 3.86 H new ATOM 0 HH21 ARG A 27 16.549 9.239 -6.098 1.00 4.61 H new ATOM 0 HH22 ARG A 27 18.275 8.864 -6.102 1.00 4.61 H new ATOM 461 N ALA A 28 15.754 4.542 0.516 1.00 1.12 N ATOM 462 CA ALA A 28 17.094 4.158 0.941 1.00 1.18 C ATOM 463 C ALA A 28 17.334 2.657 0.777 1.00 1.13 C ATOM 464 O ALA A 28 18.463 2.233 0.542 1.00 1.36 O ATOM 465 CB ALA A 28 17.300 4.563 2.404 1.00 1.18 C ATOM 0 H ALA A 28 15.165 4.890 1.273 1.00 1.12 H new ATOM 0 HA ALA A 28 17.812 4.677 0.305 1.00 1.18 H new ATOM 0 HB1 ALA A 28 18.302 4.276 2.723 1.00 1.18 H new ATOM 0 HB2 ALA A 28 17.183 5.642 2.503 1.00 1.18 H new ATOM 0 HB3 ALA A 28 16.562 4.059 3.028 1.00 1.18 H new ATOM 471 N ALA A 29 16.281 1.855 0.950 1.00 0.98 N ATOM 472 CA ALA A 29 16.395 0.406 1.076 1.00 1.16 C ATOM 473 C ALA A 29 15.010 -0.241 1.050 1.00 1.10 C ATOM 474 O ALA A 29 14.534 -0.689 2.091 1.00 1.17 O ATOM 475 CB ALA A 29 17.130 0.056 2.381 1.00 1.30 C ATOM 0 H ALA A 29 15.322 2.197 1.006 1.00 0.98 H new ATOM 0 HA ALA A 29 16.968 0.019 0.233 1.00 1.16 H new ATOM 0 HB1 ALA A 29 17.214 -1.027 2.472 1.00 1.30 H new ATOM 0 HB2 ALA A 29 18.127 0.497 2.367 1.00 1.30 H new ATOM 0 HB3 ALA A 29 16.571 0.450 3.230 1.00 1.30 H new ATOM 481 N PRO A 30 14.341 -0.292 -0.114 1.00 1.13 N ATOM 482 CA PRO A 30 13.045 -0.934 -0.273 1.00 1.19 C ATOM 483 C PRO A 30 13.176 -2.459 -0.205 1.00 1.48 C ATOM 484 O PRO A 30 12.825 -3.168 -1.145 1.00 1.82 O ATOM 485 CB PRO A 30 12.490 -0.436 -1.616 1.00 1.27 C ATOM 486 CG PRO A 30 13.706 0.072 -2.396 1.00 1.41 C ATOM 487 CD PRO A 30 14.810 0.284 -1.358 1.00 1.27 C ATOM 0 HA PRO A 30 12.357 -0.677 0.533 1.00 1.19 H new ATOM 0 HB2 PRO A 30 11.985 -1.238 -2.154 1.00 1.27 H new ATOM 0 HB3 PRO A 30 11.758 0.358 -1.468 1.00 1.27 H new ATOM 0 HG2 PRO A 30 14.014 -0.650 -3.153 1.00 1.41 H new ATOM 0 HG3 PRO A 30 13.476 1.001 -2.917 1.00 1.41 H new ATOM 0 HD2 PRO A 30 15.736 -0.193 -1.678 1.00 1.27 H new ATOM 0 HD3 PRO A 30 15.024 1.346 -1.234 1.00 1.27 H new ATOM 495 N MET A 31 13.655 -2.971 0.931 1.00 1.49 N ATOM 496 CA MET A 31 13.706 -4.393 1.201 1.00 1.78 C ATOM 497 C MET A 31 12.329 -4.857 1.675 1.00 1.92 C ATOM 498 O MET A 31 11.878 -5.937 1.302 1.00 2.27 O ATOM 499 CB MET A 31 14.795 -4.676 2.245 1.00 1.79 C ATOM 500 CG MET A 31 15.066 -6.181 2.349 1.00 2.15 C ATOM 501 SD MET A 31 15.763 -6.906 0.840 1.00 4.15 S ATOM 502 CE MET A 31 15.809 -8.650 1.291 1.00 4.63 C ATOM 0 H MET A 31 14.020 -2.397 1.691 1.00 1.49 H new ATOM 0 HA MET A 31 13.961 -4.948 0.298 1.00 1.78 H new ATOM 0 HB2 MET A 31 15.712 -4.154 1.972 1.00 1.79 H new ATOM 0 HB3 MET A 31 14.485 -4.289 3.216 1.00 1.79 H new ATOM 0 HG2 MET A 31 15.751 -6.361 3.177 1.00 2.15 H new ATOM 0 HG3 MET A 31 14.134 -6.693 2.590 1.00 2.15 H new ATOM 0 HE1 MET A 31 16.215 -9.230 0.462 1.00 4.63 H new ATOM 0 HE2 MET A 31 16.440 -8.782 2.170 1.00 4.63 H new ATOM 0 HE3 MET A 31 14.799 -8.995 1.514 1.00 4.63 H new ATOM 512 N VAL A 32 11.672 -4.042 2.509 1.00 1.74 N ATOM 513 CA VAL A 32 10.376 -4.361 3.085 1.00 1.98 C ATOM 514 C VAL A 32 9.385 -3.233 2.775 1.00 1.65 C ATOM 515 O VAL A 32 9.638 -2.090 3.155 1.00 1.25 O ATOM 516 CB VAL A 32 10.511 -4.595 4.601 1.00 2.24 C ATOM 517 CG1 VAL A 32 9.153 -4.988 5.200 1.00 2.62 C ATOM 518 CG2 VAL A 32 11.519 -5.718 4.881 1.00 2.63 C ATOM 0 H VAL A 32 12.036 -3.135 2.801 1.00 1.74 H new ATOM 0 HA VAL A 32 9.995 -5.281 2.643 1.00 1.98 H new ATOM 0 HB VAL A 32 10.860 -3.669 5.057 1.00 2.24 H new ATOM 0 HG11 VAL A 32 9.262 -5.151 6.272 1.00 2.62 H new ATOM 0 HG12 VAL A 32 8.433 -4.188 5.025 1.00 2.62 H new ATOM 0 HG13 VAL A 32 8.799 -5.904 4.728 1.00 2.62 H new ATOM 0 HG21 VAL A 32 11.603 -5.871 5.957 1.00 2.63 H new ATOM 0 HG22 VAL A 32 11.178 -6.639 4.409 1.00 2.63 H new ATOM 0 HG23 VAL A 32 12.493 -5.442 4.476 1.00 2.63 H new ATOM 528 N PRO A 33 8.249 -3.527 2.121 1.00 1.92 N ATOM 529 CA PRO A 33 7.104 -2.637 2.121 1.00 1.75 C ATOM 530 C PRO A 33 6.531 -2.626 3.538 1.00 1.66 C ATOM 531 O PRO A 33 5.934 -3.607 3.978 1.00 2.08 O ATOM 532 CB PRO A 33 6.138 -3.196 1.074 1.00 2.24 C ATOM 533 CG PRO A 33 6.557 -4.651 0.847 1.00 2.68 C ATOM 534 CD PRO A 33 7.938 -4.795 1.486 1.00 2.46 C ATOM 0 HA PRO A 33 7.334 -1.603 1.863 1.00 1.75 H new ATOM 0 HB2 PRO A 33 5.107 -3.137 1.423 1.00 2.24 H new ATOM 0 HB3 PRO A 33 6.194 -2.625 0.147 1.00 2.24 H new ATOM 0 HG2 PRO A 33 5.843 -5.338 1.301 1.00 2.68 H new ATOM 0 HG3 PRO A 33 6.593 -4.886 -0.217 1.00 2.68 H new ATOM 0 HD2 PRO A 33 7.942 -5.603 2.217 1.00 2.46 H new ATOM 0 HD3 PRO A 33 8.687 -5.043 0.734 1.00 2.46 H new ATOM 542 N VAL A 34 6.745 -1.529 4.267 1.00 1.28 N ATOM 543 CA VAL A 34 6.610 -1.501 5.718 1.00 1.46 C ATOM 544 C VAL A 34 5.160 -1.290 6.155 1.00 1.43 C ATOM 545 O VAL A 34 4.779 -1.706 7.249 1.00 1.60 O ATOM 546 CB VAL A 34 7.563 -0.443 6.298 1.00 1.49 C ATOM 547 CG1 VAL A 34 6.971 0.972 6.248 1.00 1.61 C ATOM 548 CG2 VAL A 34 7.962 -0.794 7.734 1.00 2.09 C ATOM 0 H VAL A 34 7.018 -0.633 3.862 1.00 1.28 H new ATOM 0 HA VAL A 34 6.894 -2.474 6.119 1.00 1.46 H new ATOM 0 HB VAL A 34 8.452 -0.449 5.668 1.00 1.49 H new ATOM 0 HG11 VAL A 34 7.684 1.680 6.670 1.00 1.61 H new ATOM 0 HG12 VAL A 34 6.760 1.242 5.213 1.00 1.61 H new ATOM 0 HG13 VAL A 34 6.047 1.000 6.826 1.00 1.61 H new ATOM 0 HG21 VAL A 34 8.636 -0.030 8.121 1.00 2.09 H new ATOM 0 HG22 VAL A 34 7.070 -0.841 8.358 1.00 2.09 H new ATOM 0 HG23 VAL A 34 8.464 -1.761 7.746 1.00 2.09 H new ATOM 558 N LYS A 35 4.351 -0.641 5.314 1.00 1.33 N ATOM 559 CA LYS A 35 2.949 -0.379 5.583 1.00 1.38 C ATOM 560 C LYS A 35 2.168 -0.647 4.303 1.00 1.39 C ATOM 561 O LYS A 35 2.574 -0.196 3.232 1.00 2.40 O ATOM 562 CB LYS A 35 2.772 1.062 6.077 1.00 1.32 C ATOM 563 CG LYS A 35 1.970 1.137 7.380 1.00 1.79 C ATOM 564 CD LYS A 35 2.831 0.677 8.566 1.00 2.10 C ATOM 565 CE LYS A 35 2.096 0.896 9.894 1.00 2.59 C ATOM 566 NZ LYS A 35 2.919 0.484 11.050 1.00 3.60 N ATOM 0 H LYS A 35 4.665 -0.280 4.413 1.00 1.33 H new ATOM 0 HA LYS A 35 2.571 -1.031 6.370 1.00 1.38 H new ATOM 0 HB2 LYS A 35 3.752 1.514 6.230 1.00 1.32 H new ATOM 0 HB3 LYS A 35 2.267 1.648 5.308 1.00 1.32 H new ATOM 0 HG2 LYS A 35 1.628 2.159 7.546 1.00 1.79 H new ATOM 0 HG3 LYS A 35 1.081 0.511 7.304 1.00 1.79 H new ATOM 0 HD2 LYS A 35 3.079 -0.378 8.453 1.00 2.10 H new ATOM 0 HD3 LYS A 35 3.772 1.227 8.572 1.00 2.10 H new ATOM 0 HE2 LYS A 35 1.830 1.948 9.993 1.00 2.59 H new ATOM 0 HE3 LYS A 35 1.164 0.331 9.891 1.00 2.59 H new ATOM 0 HZ1 LYS A 35 2.389 0.647 11.930 1.00 3.60 H new ATOM 0 HZ2 LYS A 35 3.151 -0.526 10.968 1.00 3.60 H new ATOM 0 HZ3 LYS A 35 3.797 1.041 11.067 1.00 3.60 H new ATOM 580 N ARG A 36 1.098 -1.437 4.422 1.00 1.42 N ATOM 581 CA ARG A 36 0.355 -2.002 3.310 1.00 1.33 C ATOM 582 C ARG A 36 -1.121 -1.994 3.683 1.00 1.53 C ATOM 583 O ARG A 36 -1.495 -2.536 4.728 1.00 2.13 O ATOM 584 CB ARG A 36 0.824 -3.445 3.076 1.00 1.48 C ATOM 585 CG ARG A 36 2.270 -3.489 2.567 1.00 1.35 C ATOM 586 CD ARG A 36 2.794 -4.924 2.549 1.00 2.11 C ATOM 587 NE ARG A 36 2.160 -5.734 1.494 1.00 1.98 N ATOM 588 CZ ARG A 36 2.191 -7.075 1.442 1.00 2.71 C ATOM 589 NH1 ARG A 36 2.727 -7.795 2.437 1.00 4.04 N ATOM 590 NH2 ARG A 36 1.688 -7.684 0.366 1.00 2.88 N ATOM 0 H ARG A 36 0.718 -1.706 5.330 1.00 1.42 H new ATOM 0 HA ARG A 36 0.516 -1.424 2.400 1.00 1.33 H new ATOM 0 HB2 ARG A 36 0.747 -4.009 4.005 1.00 1.48 H new ATOM 0 HB3 ARG A 36 0.168 -3.930 2.353 1.00 1.48 H new ATOM 0 HG2 ARG A 36 2.320 -3.066 1.564 1.00 1.35 H new ATOM 0 HG3 ARG A 36 2.904 -2.873 3.205 1.00 1.35 H new ATOM 0 HD2 ARG A 36 3.873 -4.913 2.397 1.00 2.11 H new ATOM 0 HD3 ARG A 36 2.613 -5.387 3.519 1.00 2.11 H new ATOM 0 HE ARG A 36 1.663 -5.242 0.752 1.00 1.98 H new ATOM 0 HH11 ARG A 36 3.121 -7.325 3.252 1.00 4.04 H new ATOM 0 HH12 ARG A 36 2.741 -8.813 2.379 1.00 4.04 H new ATOM 0 HH21 ARG A 36 1.291 -7.131 -0.394 1.00 2.88 H new ATOM 0 HH22 ARG A 36 1.700 -8.702 0.304 1.00 2.88 H new ATOM 604 N GLY A 37 -1.956 -1.387 2.840 1.00 1.09 N ATOM 605 CA GLY A 37 -3.390 -1.342 3.027 1.00 1.15 C ATOM 606 C GLY A 37 -4.001 -0.437 1.968 1.00 0.75 C ATOM 607 O GLY A 37 -3.370 -0.186 0.938 1.00 0.63 O ATOM 0 H GLY A 37 -1.641 -0.907 1.997 1.00 1.09 H new ATOM 0 HA2 GLY A 37 -3.811 -2.345 2.953 1.00 1.15 H new ATOM 0 HA3 GLY A 37 -3.628 -0.969 4.023 1.00 1.15 H new ATOM 611 N CYS A 38 -5.223 0.035 2.233 1.00 0.66 N ATOM 612 CA CYS A 38 -5.989 0.824 1.282 1.00 0.49 C ATOM 613 C CYS A 38 -5.901 2.282 1.700 1.00 0.50 C ATOM 614 O CYS A 38 -5.804 2.566 2.895 1.00 0.67 O ATOM 615 CB CYS A 38 -7.456 0.381 1.232 1.00 0.46 C ATOM 616 SG CYS A 38 -7.763 -1.399 1.209 1.00 0.80 S ATOM 0 H CYS A 38 -5.704 -0.124 3.118 1.00 0.66 H new ATOM 0 HA CYS A 38 -5.575 0.681 0.284 1.00 0.49 H new ATOM 0 HB2 CYS A 38 -7.969 0.804 2.096 1.00 0.46 H new ATOM 0 HB3 CYS A 38 -7.914 0.817 0.344 1.00 0.46 H new ATOM 621 N ILE A 39 -5.955 3.204 0.741 1.00 0.41 N ATOM 622 CA ILE A 39 -5.874 4.624 1.017 1.00 0.51 C ATOM 623 C ILE A 39 -6.890 5.335 0.127 1.00 0.51 C ATOM 624 O ILE A 39 -7.507 4.702 -0.733 1.00 0.45 O ATOM 625 CB ILE A 39 -4.406 5.069 0.905 1.00 0.54 C ATOM 626 CG1 ILE A 39 -4.182 6.462 1.511 1.00 0.79 C ATOM 627 CG2 ILE A 39 -3.867 4.966 -0.525 1.00 0.34 C ATOM 628 CD1 ILE A 39 -2.718 6.708 1.877 1.00 0.97 C ATOM 0 H ILE A 39 -6.056 2.980 -0.249 1.00 0.41 H new ATOM 0 HA ILE A 39 -6.154 4.895 2.035 1.00 0.51 H new ATOM 0 HB ILE A 39 -3.823 4.366 1.500 1.00 0.54 H new ATOM 0 HG12 ILE A 39 -4.509 7.221 0.801 1.00 0.79 H new ATOM 0 HG13 ILE A 39 -4.800 6.572 2.402 1.00 0.79 H new ATOM 0 HG21 ILE A 39 -2.827 5.292 -0.546 1.00 0.34 H new ATOM 0 HG22 ILE A 39 -3.930 3.932 -0.864 1.00 0.34 H new ATOM 0 HG23 ILE A 39 -4.460 5.600 -1.184 1.00 0.34 H new ATOM 0 HD11 ILE A 39 -2.612 7.706 2.301 1.00 0.97 H new ATOM 0 HD12 ILE A 39 -2.396 5.967 2.608 1.00 0.97 H new ATOM 0 HD13 ILE A 39 -2.101 6.627 0.982 1.00 0.97 H new ATOM 640 N ASP A 40 -7.164 6.602 0.433 1.00 0.65 N ATOM 641 CA ASP A 40 -8.127 7.443 -0.252 1.00 0.77 C ATOM 642 C ASP A 40 -7.498 7.954 -1.542 1.00 0.78 C ATOM 643 O ASP A 40 -8.044 7.733 -2.622 1.00 0.81 O ATOM 644 CB ASP A 40 -8.583 8.588 0.673 1.00 1.00 C ATOM 645 CG ASP A 40 -7.456 9.416 1.283 1.00 2.31 C ATOM 646 OD1 ASP A 40 -6.312 8.905 1.286 1.00 3.44 O ATOM 647 OD2 ASP A 40 -7.766 10.522 1.766 1.00 3.34 O ATOM 0 H ASP A 40 -6.697 7.086 1.200 1.00 0.65 H new ATOM 0 HA ASP A 40 -9.020 6.873 -0.510 1.00 0.77 H new ATOM 0 HB2 ASP A 40 -9.236 9.253 0.108 1.00 1.00 H new ATOM 0 HB3 ASP A 40 -9.181 8.165 1.481 1.00 1.00 H new ATOM 652 N VAL A 41 -6.345 8.613 -1.425 1.00 0.83 N ATOM 653 CA VAL A 41 -5.605 9.150 -2.555 1.00 0.88 C ATOM 654 C VAL A 41 -4.180 8.617 -2.505 1.00 0.76 C ATOM 655 O VAL A 41 -3.692 8.198 -1.461 1.00 0.70 O ATOM 656 CB VAL A 41 -5.665 10.688 -2.575 1.00 1.10 C ATOM 657 CG1 VAL A 41 -5.380 11.275 -1.188 1.00 1.18 C ATOM 658 CG2 VAL A 41 -4.724 11.281 -3.644 1.00 1.15 C ATOM 0 H VAL A 41 -5.896 8.789 -0.526 1.00 0.83 H new ATOM 0 HA VAL A 41 -6.060 8.822 -3.490 1.00 0.88 H new ATOM 0 HB VAL A 41 -6.682 10.970 -2.849 1.00 1.10 H new ATOM 0 HG11 VAL A 41 -5.430 12.363 -1.236 1.00 1.18 H new ATOM 0 HG12 VAL A 41 -6.122 10.909 -0.478 1.00 1.18 H new ATOM 0 HG13 VAL A 41 -4.385 10.971 -0.862 1.00 1.18 H new ATOM 0 HG21 VAL A 41 -4.794 12.369 -3.628 1.00 1.15 H new ATOM 0 HG22 VAL A 41 -3.698 10.980 -3.433 1.00 1.15 H new ATOM 0 HG23 VAL A 41 -5.014 10.914 -4.628 1.00 1.15 H new ATOM 668 N CYS A 42 -3.516 8.642 -3.658 1.00 0.77 N ATOM 669 CA CYS A 42 -2.116 8.304 -3.819 1.00 0.70 C ATOM 670 C CYS A 42 -1.233 8.982 -2.766 1.00 0.71 C ATOM 671 O CYS A 42 -1.145 10.210 -2.756 1.00 0.83 O ATOM 672 CB CYS A 42 -1.674 8.785 -5.206 1.00 0.80 C ATOM 673 SG CYS A 42 -0.221 7.993 -5.961 1.00 0.89 S ATOM 0 H CYS A 42 -3.961 8.909 -4.536 1.00 0.77 H new ATOM 0 HA CYS A 42 -2.005 7.226 -3.703 1.00 0.70 H new ATOM 0 HB2 CYS A 42 -2.515 8.658 -5.887 1.00 0.80 H new ATOM 0 HB3 CYS A 42 -1.475 9.855 -5.141 1.00 0.80 H new ATOM 678 N PRO A 43 -0.524 8.228 -1.917 1.00 0.63 N ATOM 679 CA PRO A 43 0.641 8.759 -1.249 1.00 0.70 C ATOM 680 C PRO A 43 1.730 8.940 -2.311 1.00 0.69 C ATOM 681 O PRO A 43 1.995 8.031 -3.095 1.00 0.95 O ATOM 682 CB PRO A 43 1.020 7.736 -0.184 1.00 0.76 C ATOM 683 CG PRO A 43 0.332 6.427 -0.592 1.00 0.63 C ATOM 684 CD PRO A 43 -0.742 6.829 -1.603 1.00 0.57 C ATOM 0 HA PRO A 43 0.481 9.725 -0.769 1.00 0.70 H new ATOM 0 HB2 PRO A 43 2.101 7.609 -0.132 1.00 0.76 H new ATOM 0 HB3 PRO A 43 0.689 8.059 0.803 1.00 0.76 H new ATOM 0 HG2 PRO A 43 1.045 5.730 -1.033 1.00 0.63 H new ATOM 0 HG3 PRO A 43 -0.109 5.929 0.272 1.00 0.63 H new ATOM 0 HD2 PRO A 43 -0.674 6.217 -2.502 1.00 0.57 H new ATOM 0 HD3 PRO A 43 -1.739 6.677 -1.188 1.00 0.57 H new ATOM 692 N LYS A 44 2.331 10.127 -2.373 1.00 0.75 N ATOM 693 CA LYS A 44 3.247 10.488 -3.444 1.00 0.88 C ATOM 694 C LYS A 44 4.650 9.960 -3.135 1.00 0.88 C ATOM 695 O LYS A 44 5.187 10.241 -2.066 1.00 0.94 O ATOM 696 CB LYS A 44 3.225 12.009 -3.629 1.00 1.09 C ATOM 697 CG LYS A 44 4.155 12.476 -4.759 1.00 1.87 C ATOM 698 CD LYS A 44 3.958 13.973 -5.046 1.00 2.90 C ATOM 699 CE LYS A 44 2.809 14.238 -6.031 1.00 3.07 C ATOM 700 NZ LYS A 44 3.213 14.002 -7.435 1.00 4.10 N ATOM 0 H LYS A 44 2.194 10.863 -1.680 1.00 0.75 H new ATOM 0 HA LYS A 44 2.934 10.030 -4.382 1.00 0.88 H new ATOM 0 HB2 LYS A 44 2.206 12.331 -3.844 1.00 1.09 H new ATOM 0 HB3 LYS A 44 3.521 12.490 -2.697 1.00 1.09 H new ATOM 0 HG2 LYS A 44 5.193 12.288 -4.483 1.00 1.87 H new ATOM 0 HG3 LYS A 44 3.956 11.899 -5.662 1.00 1.87 H new ATOM 0 HD2 LYS A 44 3.758 14.496 -4.111 1.00 2.90 H new ATOM 0 HD3 LYS A 44 4.882 14.386 -5.451 1.00 2.90 H new ATOM 0 HE2 LYS A 44 1.965 13.594 -5.784 1.00 3.07 H new ATOM 0 HE3 LYS A 44 2.468 15.267 -5.921 1.00 3.07 H new ATOM 0 HZ1 LYS A 44 2.408 14.193 -8.065 1.00 4.10 H new ATOM 0 HZ2 LYS A 44 4.002 14.634 -7.680 1.00 4.10 H new ATOM 0 HZ3 LYS A 44 3.514 13.013 -7.548 1.00 4.10 H new ATOM 714 N SER A 45 5.265 9.244 -4.083 1.00 1.00 N ATOM 715 CA SER A 45 6.650 8.810 -3.974 1.00 1.04 C ATOM 716 C SER A 45 7.563 10.014 -3.696 1.00 1.09 C ATOM 717 O SER A 45 7.540 10.975 -4.465 1.00 1.38 O ATOM 718 CB SER A 45 7.041 8.106 -5.276 1.00 1.17 C ATOM 719 OG SER A 45 6.015 7.217 -5.691 1.00 1.59 O ATOM 0 H SER A 45 4.809 8.952 -4.947 1.00 1.00 H new ATOM 0 HA SER A 45 6.764 8.115 -3.142 1.00 1.04 H new ATOM 0 HB2 SER A 45 7.225 8.846 -6.055 1.00 1.17 H new ATOM 0 HB3 SER A 45 7.971 7.555 -5.133 1.00 1.17 H new ATOM 0 HG SER A 45 6.122 6.358 -5.232 1.00 1.59 H new ATOM 725 N SER A 46 8.343 9.970 -2.608 1.00 0.97 N ATOM 726 CA SER A 46 9.255 11.033 -2.197 1.00 1.00 C ATOM 727 C SER A 46 10.684 10.500 -2.102 1.00 0.87 C ATOM 728 O SER A 46 10.934 9.312 -2.301 1.00 0.83 O ATOM 729 CB SER A 46 8.828 11.624 -0.851 1.00 1.12 C ATOM 730 OG SER A 46 9.018 10.678 0.182 1.00 1.09 O ATOM 0 H SER A 46 8.354 9.170 -1.975 1.00 0.97 H new ATOM 0 HA SER A 46 9.219 11.821 -2.949 1.00 1.00 H new ATOM 0 HB2 SER A 46 9.407 12.523 -0.641 1.00 1.12 H new ATOM 0 HB3 SER A 46 7.780 11.922 -0.893 1.00 1.12 H new ATOM 0 HG SER A 46 8.826 9.779 -0.158 1.00 1.09 H new ATOM 736 N LEU A 47 11.633 11.416 -1.884 1.00 1.05 N ATOM 737 CA LEU A 47 13.044 11.081 -2.039 1.00 1.05 C ATOM 738 C LEU A 47 13.435 10.291 -0.802 1.00 0.91 C ATOM 739 O LEU A 47 14.181 9.321 -0.851 1.00 0.92 O ATOM 740 CB LEU A 47 13.856 12.366 -2.252 1.00 1.44 C ATOM 741 CG LEU A 47 15.352 12.289 -1.903 1.00 1.51 C ATOM 742 CD1 LEU A 47 15.682 12.157 -0.422 1.00 1.52 C ATOM 743 CD2 LEU A 47 16.038 11.194 -2.754 1.00 1.43 C ATOM 0 H LEU A 47 11.450 12.380 -1.604 1.00 1.05 H new ATOM 0 HA LEU A 47 13.247 10.467 -2.917 1.00 1.05 H new ATOM 0 HB2 LEU A 47 13.763 12.661 -3.297 1.00 1.44 H new ATOM 0 HB3 LEU A 47 13.405 13.159 -1.655 1.00 1.44 H new ATOM 0 HG LEU A 47 15.762 13.266 -2.159 1.00 1.51 H new ATOM 0 HD11 LEU A 47 16.763 12.111 -0.293 1.00 1.52 H new ATOM 0 HD12 LEU A 47 15.288 13.019 0.117 1.00 1.52 H new ATOM 0 HD13 LEU A 47 15.231 11.246 -0.028 1.00 1.52 H new ATOM 0 HD21 LEU A 47 17.097 11.146 -2.500 1.00 1.43 H new ATOM 0 HD22 LEU A 47 15.572 10.230 -2.550 1.00 1.43 H new ATOM 0 HD23 LEU A 47 15.929 11.433 -3.812 1.00 1.43 H new ATOM 755 N LEU A 48 12.839 10.712 0.311 1.00 1.09 N ATOM 756 CA LEU A 48 12.945 10.057 1.584 1.00 1.29 C ATOM 757 C LEU A 48 12.138 8.759 1.576 1.00 1.09 C ATOM 758 O LEU A 48 12.713 7.702 1.839 1.00 1.15 O ATOM 759 CB LEU A 48 12.475 11.022 2.673 1.00 1.74 C ATOM 760 CG LEU A 48 13.300 12.320 2.725 1.00 2.21 C ATOM 761 CD1 LEU A 48 12.639 13.285 3.710 1.00 3.12 C ATOM 762 CD2 LEU A 48 14.751 12.054 3.146 1.00 2.52 C ATOM 0 H LEU A 48 12.253 11.547 0.338 1.00 1.09 H new ATOM 0 HA LEU A 48 13.981 9.786 1.789 1.00 1.29 H new ATOM 0 HB2 LEU A 48 11.428 11.271 2.503 1.00 1.74 H new ATOM 0 HB3 LEU A 48 12.531 10.524 3.641 1.00 1.74 H new ATOM 0 HG LEU A 48 13.325 12.756 1.726 1.00 2.21 H new ATOM 0 HD11 LEU A 48 13.215 14.209 3.756 1.00 3.12 H new ATOM 0 HD12 LEU A 48 11.624 13.506 3.378 1.00 3.12 H new ATOM 0 HD13 LEU A 48 12.606 12.829 4.699 1.00 3.12 H new ATOM 0 HD21 LEU A 48 15.301 12.995 3.171 1.00 2.52 H new ATOM 0 HD22 LEU A 48 14.765 11.599 4.137 1.00 2.52 H new ATOM 0 HD23 LEU A 48 15.220 11.379 2.430 1.00 2.52 H new ATOM 774 N ILE A 49 10.846 8.794 1.244 1.00 0.91 N ATOM 775 CA ILE A 49 9.979 7.636 1.426 1.00 0.73 C ATOM 776 C ILE A 49 9.347 7.246 0.094 1.00 0.69 C ATOM 777 O ILE A 49 8.753 8.088 -0.584 1.00 0.98 O ATOM 778 CB ILE A 49 8.934 7.954 2.499 1.00 0.81 C ATOM 779 CG1 ILE A 49 9.628 8.438 3.787 1.00 1.19 C ATOM 780 CG2 ILE A 49 8.085 6.706 2.771 1.00 0.91 C ATOM 781 CD1 ILE A 49 8.634 8.779 4.896 1.00 2.11 C ATOM 0 H ILE A 49 10.381 9.611 0.849 1.00 0.91 H new ATOM 0 HA ILE A 49 10.557 6.777 1.768 1.00 0.73 H new ATOM 0 HB ILE A 49 8.280 8.752 2.147 1.00 0.81 H new ATOM 0 HG12 ILE A 49 10.310 7.665 4.140 1.00 1.19 H new ATOM 0 HG13 ILE A 49 10.232 9.317 3.562 1.00 1.19 H new ATOM 0 HG21 ILE A 49 7.341 6.932 3.535 1.00 0.91 H new ATOM 0 HG22 ILE A 49 7.582 6.401 1.853 1.00 0.91 H new ATOM 0 HG23 ILE A 49 8.728 5.897 3.118 1.00 0.91 H new ATOM 0 HD11 ILE A 49 9.176 9.114 5.780 1.00 2.11 H new ATOM 0 HD12 ILE A 49 7.968 9.572 4.556 1.00 2.11 H new ATOM 0 HD13 ILE A 49 8.048 7.894 5.144 1.00 2.11 H new ATOM 793 N LYS A 50 9.460 5.969 -0.282 1.00 0.58 N ATOM 794 CA LYS A 50 8.956 5.489 -1.550 1.00 0.64 C ATOM 795 C LYS A 50 7.524 5.014 -1.340 1.00 0.62 C ATOM 796 O LYS A 50 7.189 4.399 -0.333 1.00 0.95 O ATOM 797 CB LYS A 50 9.881 4.392 -2.104 1.00 0.83 C ATOM 798 CG LYS A 50 9.169 3.458 -3.093 1.00 1.01 C ATOM 799 CD LYS A 50 10.175 2.558 -3.823 1.00 1.63 C ATOM 800 CE LYS A 50 10.705 3.217 -5.108 1.00 2.17 C ATOM 801 NZ LYS A 50 9.724 3.157 -6.215 1.00 2.51 N ATOM 0 H LYS A 50 9.903 5.250 0.289 1.00 0.58 H new ATOM 0 HA LYS A 50 8.945 6.282 -2.298 1.00 0.64 H new ATOM 0 HB2 LYS A 50 10.733 4.857 -2.600 1.00 0.83 H new ATOM 0 HB3 LYS A 50 10.276 3.804 -1.276 1.00 0.83 H new ATOM 0 HG2 LYS A 50 8.445 2.842 -2.560 1.00 1.01 H new ATOM 0 HG3 LYS A 50 8.611 4.049 -3.819 1.00 1.01 H new ATOM 0 HD2 LYS A 50 11.010 2.333 -3.159 1.00 1.63 H new ATOM 0 HD3 LYS A 50 9.700 1.609 -4.071 1.00 1.63 H new ATOM 0 HE2 LYS A 50 10.956 4.258 -4.903 1.00 2.17 H new ATOM 0 HE3 LYS A 50 11.626 2.722 -5.414 1.00 2.17 H new ATOM 0 HZ1 LYS A 50 10.131 3.598 -7.064 1.00 2.51 H new ATOM 0 HZ2 LYS A 50 9.490 2.164 -6.418 1.00 2.51 H new ATOM 0 HZ3 LYS A 50 8.860 3.667 -5.941 1.00 2.51 H new ATOM 815 N TYR A 51 6.680 5.263 -2.334 1.00 0.58 N ATOM 816 CA TYR A 51 5.340 4.724 -2.377 1.00 0.50 C ATOM 817 C TYR A 51 5.107 4.177 -3.772 1.00 0.50 C ATOM 818 O TYR A 51 5.793 4.593 -4.714 1.00 0.64 O ATOM 819 CB TYR A 51 4.346 5.833 -2.047 1.00 0.62 C ATOM 820 CG TYR A 51 4.480 6.348 -0.631 1.00 0.69 C ATOM 821 CD1 TYR A 51 3.764 5.727 0.407 1.00 1.69 C ATOM 822 CD2 TYR A 51 5.320 7.439 -0.346 1.00 2.15 C ATOM 823 CE1 TYR A 51 3.776 6.286 1.694 1.00 1.63 C ATOM 824 CE2 TYR A 51 5.378 7.961 0.955 1.00 2.43 C ATOM 825 CZ TYR A 51 4.578 7.410 1.965 1.00 1.23 C ATOM 826 OH TYR A 51 4.552 7.991 3.195 1.00 1.55 O ATOM 0 H TYR A 51 6.915 5.849 -3.135 1.00 0.58 H new ATOM 0 HA TYR A 51 5.208 3.924 -1.648 1.00 0.50 H new ATOM 0 HB2 TYR A 51 4.489 6.660 -2.743 1.00 0.62 H new ATOM 0 HB3 TYR A 51 3.333 5.461 -2.198 1.00 0.62 H new ATOM 0 HD1 TYR A 51 3.206 4.822 0.215 1.00 1.69 H new ATOM 0 HD2 TYR A 51 5.921 7.876 -1.130 1.00 2.15 H new ATOM 0 HE1 TYR A 51 3.170 5.854 2.476 1.00 1.63 H new ATOM 0 HE2 TYR A 51 6.038 8.786 1.178 1.00 2.43 H new ATOM 0 HH TYR A 51 4.760 7.320 3.878 1.00 1.55 H new ATOM 836 N MET A 52 4.148 3.258 -3.885 1.00 0.47 N ATOM 837 CA MET A 52 3.609 2.792 -5.147 1.00 0.54 C ATOM 838 C MET A 52 2.102 2.632 -4.969 1.00 0.54 C ATOM 839 O MET A 52 1.676 1.792 -4.176 1.00 1.05 O ATOM 840 CB MET A 52 4.287 1.474 -5.565 1.00 0.78 C ATOM 841 CG MET A 52 4.722 1.566 -7.029 1.00 1.67 C ATOM 842 SD MET A 52 3.356 1.732 -8.199 1.00 3.19 S ATOM 843 CE MET A 52 2.661 0.066 -8.114 1.00 3.77 C ATOM 0 H MET A 52 3.718 2.810 -3.076 1.00 0.47 H new ATOM 0 HA MET A 52 3.805 3.506 -5.947 1.00 0.54 H new ATOM 0 HB2 MET A 52 5.151 1.280 -4.929 1.00 0.78 H new ATOM 0 HB3 MET A 52 3.598 0.640 -5.431 1.00 0.78 H new ATOM 0 HG2 MET A 52 5.390 2.419 -7.145 1.00 1.67 H new ATOM 0 HG3 MET A 52 5.296 0.675 -7.282 1.00 1.67 H new ATOM 0 HE1 MET A 52 1.908 -0.054 -8.893 1.00 3.77 H new ATOM 0 HE2 MET A 52 3.454 -0.667 -8.260 1.00 3.77 H new ATOM 0 HE3 MET A 52 2.201 -0.087 -7.138 1.00 3.77 H new ATOM 853 N CYS A 53 1.322 3.471 -5.654 1.00 0.59 N ATOM 854 CA CYS A 53 -0.137 3.458 -5.642 1.00 0.56 C ATOM 855 C CYS A 53 -0.618 2.589 -6.803 1.00 0.62 C ATOM 856 O CYS A 53 0.079 2.452 -7.806 1.00 0.68 O ATOM 857 CB CYS A 53 -0.696 4.878 -5.849 1.00 0.60 C ATOM 858 SG CYS A 53 0.186 6.196 -4.978 1.00 0.66 S ATOM 0 H CYS A 53 1.705 4.203 -6.252 1.00 0.59 H new ATOM 0 HA CYS A 53 -0.480 3.073 -4.682 1.00 0.56 H new ATOM 0 HB2 CYS A 53 -0.687 5.102 -6.916 1.00 0.60 H new ATOM 0 HB3 CYS A 53 -1.738 4.890 -5.530 1.00 0.60 H new ATOM 863 N CYS A 54 -1.823 2.040 -6.696 1.00 0.63 N ATOM 864 CA CYS A 54 -2.406 1.133 -7.675 1.00 0.66 C ATOM 865 C CYS A 54 -3.922 1.058 -7.396 1.00 0.59 C ATOM 866 O CYS A 54 -4.340 1.361 -6.276 1.00 0.50 O ATOM 867 CB CYS A 54 -1.655 -0.246 -7.690 1.00 0.74 C ATOM 868 SG CYS A 54 -1.452 -1.225 -6.165 1.00 0.71 S ATOM 0 H CYS A 54 -2.438 2.220 -5.902 1.00 0.63 H new ATOM 0 HA CYS A 54 -2.281 1.500 -8.694 1.00 0.66 H new ATOM 0 HB2 CYS A 54 -2.170 -0.881 -8.410 1.00 0.74 H new ATOM 0 HB3 CYS A 54 -0.656 -0.061 -8.085 1.00 0.74 H new ATOM 873 N ASN A 55 -4.653 0.309 -8.235 1.00 0.62 N ATOM 874 CA ASN A 55 -6.025 -0.131 -7.932 1.00 0.56 C ATOM 875 C ASN A 55 -6.440 -1.463 -8.606 1.00 0.62 C ATOM 876 O ASN A 55 -7.120 -1.549 -9.620 1.00 0.67 O ATOM 877 CB ASN A 55 -6.966 0.985 -8.317 1.00 0.55 C ATOM 878 CG ASN A 55 -6.636 1.470 -9.722 1.00 0.69 C ATOM 879 OD1 ASN A 55 -5.849 2.394 -9.895 1.00 1.88 O ATOM 880 ND2 ASN A 55 -7.170 0.808 -10.736 1.00 1.36 N ATOM 0 H ASN A 55 -4.311 -0.009 -9.142 1.00 0.62 H new ATOM 0 HA ASN A 55 -6.074 -0.344 -6.864 1.00 0.56 H new ATOM 0 HB2 ASN A 55 -7.997 0.635 -8.275 1.00 0.55 H new ATOM 0 HB3 ASN A 55 -6.880 1.808 -7.608 1.00 0.55 H new ATOM 0 HD21 ASN A 55 -6.930 1.062 -11.694 1.00 1.36 H new ATOM 0 HD22 ASN A 55 -7.822 0.044 -10.559 1.00 1.36 H new ATOM 887 N THR A 56 -6.082 -2.559 -7.882 1.00 0.63 N ATOM 888 CA THR A 56 -6.259 -3.970 -8.263 1.00 0.68 C ATOM 889 C THR A 56 -6.347 -4.950 -7.067 1.00 0.61 C ATOM 890 O THR A 56 -5.807 -4.694 -5.990 1.00 0.52 O ATOM 891 CB THR A 56 -5.119 -4.386 -9.212 1.00 0.75 C ATOM 892 OG1 THR A 56 -3.913 -3.736 -8.860 1.00 0.76 O ATOM 893 CG2 THR A 56 -5.451 -3.999 -10.652 1.00 0.86 C ATOM 0 H THR A 56 -5.639 -2.466 -6.968 1.00 0.63 H new ATOM 0 HA THR A 56 -7.226 -4.037 -8.762 1.00 0.68 H new ATOM 0 HB THR A 56 -5.004 -5.467 -9.126 1.00 0.75 H new ATOM 0 HG1 THR A 56 -3.201 -4.014 -9.473 1.00 0.76 H new ATOM 0 HG21 THR A 56 -4.634 -4.301 -11.307 1.00 0.86 H new ATOM 0 HG22 THR A 56 -6.368 -4.500 -10.961 1.00 0.86 H new ATOM 0 HG23 THR A 56 -5.588 -2.920 -10.716 1.00 0.86 H new ATOM 901 N ASN A 57 -7.050 -6.082 -7.265 1.00 0.71 N ATOM 902 CA ASN A 57 -7.283 -7.112 -6.248 1.00 0.73 C ATOM 903 C ASN A 57 -5.958 -7.643 -5.715 1.00 0.69 C ATOM 904 O ASN A 57 -5.195 -8.223 -6.484 1.00 0.85 O ATOM 905 CB ASN A 57 -8.094 -8.284 -6.830 1.00 0.90 C ATOM 906 CG ASN A 57 -8.484 -9.276 -5.734 1.00 1.60 C ATOM 907 OD1 ASN A 57 -7.817 -10.280 -5.505 1.00 3.18 O ATOM 908 ND2 ASN A 57 -9.579 -9.001 -5.031 1.00 1.99 N ATOM 0 H ASN A 57 -7.481 -6.306 -8.162 1.00 0.71 H new ATOM 0 HA ASN A 57 -7.847 -6.654 -5.436 1.00 0.73 H new ATOM 0 HB2 ASN A 57 -8.992 -7.904 -7.318 1.00 0.90 H new ATOM 0 HB3 ASN A 57 -7.507 -8.793 -7.595 1.00 0.90 H new ATOM 0 HD21 ASN A 57 -9.878 -9.630 -4.286 1.00 1.99 H new ATOM 0 HD22 ASN A 57 -10.120 -8.161 -5.237 1.00 1.99 H new ATOM 915 N LYS A 58 -5.688 -7.464 -4.418 1.00 0.63 N ATOM 916 CA LYS A 58 -4.473 -7.980 -3.796 1.00 0.66 C ATOM 917 C LYS A 58 -3.213 -7.471 -4.506 1.00 0.69 C ATOM 918 O LYS A 58 -2.235 -8.201 -4.658 1.00 0.80 O ATOM 919 CB LYS A 58 -4.541 -9.519 -3.725 1.00 0.77 C ATOM 920 CG LYS A 58 -5.644 -9.972 -2.758 1.00 0.90 C ATOM 921 CD LYS A 58 -5.492 -11.454 -2.384 1.00 1.15 C ATOM 922 CE LYS A 58 -5.706 -12.375 -3.596 1.00 2.75 C ATOM 923 NZ LYS A 58 -5.615 -13.803 -3.229 1.00 3.53 N ATOM 0 H LYS A 58 -6.302 -6.961 -3.778 1.00 0.63 H new ATOM 0 HA LYS A 58 -4.407 -7.602 -2.776 1.00 0.66 H new ATOM 0 HB2 LYS A 58 -4.733 -9.925 -4.718 1.00 0.77 H new ATOM 0 HB3 LYS A 58 -3.580 -9.915 -3.398 1.00 0.77 H new ATOM 0 HG2 LYS A 58 -5.610 -9.363 -1.855 1.00 0.90 H new ATOM 0 HG3 LYS A 58 -6.620 -9.810 -3.216 1.00 0.90 H new ATOM 0 HD2 LYS A 58 -4.498 -11.624 -1.970 1.00 1.15 H new ATOM 0 HD3 LYS A 58 -6.210 -11.707 -1.604 1.00 1.15 H new ATOM 0 HE2 LYS A 58 -6.683 -12.175 -4.035 1.00 2.75 H new ATOM 0 HE3 LYS A 58 -4.961 -12.149 -4.359 1.00 2.75 H new ATOM 0 HZ1 LYS A 58 -5.765 -14.389 -4.075 1.00 3.53 H new ATOM 0 HZ2 LYS A 58 -4.674 -14.001 -2.834 1.00 3.53 H new ATOM 0 HZ3 LYS A 58 -6.342 -14.026 -2.520 1.00 3.53 H new ATOM 937 N CYS A 59 -3.211 -6.191 -4.888 1.00 0.71 N ATOM 938 CA CYS A 59 -2.098 -5.586 -5.615 1.00 0.75 C ATOM 939 C CYS A 59 -0.803 -5.543 -4.802 1.00 0.75 C ATOM 940 O CYS A 59 0.274 -5.857 -5.304 1.00 1.15 O ATOM 941 CB CYS A 59 -2.445 -4.134 -5.955 1.00 1.01 C ATOM 942 SG CYS A 59 -1.075 -3.213 -6.712 1.00 1.68 S ATOM 0 H CYS A 59 -3.981 -5.548 -4.701 1.00 0.71 H new ATOM 0 HA CYS A 59 -1.942 -6.203 -6.500 1.00 0.75 H new ATOM 0 HB2 CYS A 59 -3.297 -4.123 -6.634 1.00 1.01 H new ATOM 0 HB3 CYS A 59 -2.756 -3.622 -5.045 1.00 1.01 H new ATOM 947 N ASN A 60 -0.901 -4.999 -3.590 1.00 0.75 N ATOM 948 CA ASN A 60 0.187 -4.242 -2.990 1.00 1.05 C ATOM 949 C ASN A 60 1.211 -5.126 -2.285 1.00 1.78 C ATOM 950 O ASN A 60 2.398 -4.878 -2.499 1.00 3.05 O ATOM 951 CB ASN A 60 -0.342 -3.145 -2.059 1.00 1.07 C ATOM 952 CG ASN A 60 -1.173 -3.693 -0.905 1.00 1.25 C ATOM 953 OD1 ASN A 60 -1.845 -4.709 -1.045 1.00 2.86 O ATOM 954 ND2 ASN A 60 -1.199 -3.000 0.226 1.00 0.98 N ATOM 0 H ASN A 60 -1.732 -5.072 -3.003 1.00 0.75 H new ATOM 0 HA ASN A 60 0.715 -3.761 -3.813 1.00 1.05 H new ATOM 0 HB2 ASN A 60 0.499 -2.580 -1.657 1.00 1.07 H new ATOM 0 HB3 ASN A 60 -0.948 -2.447 -2.637 1.00 1.07 H new ATOM 0 HD21 ASN A 60 -1.786 -3.310 1.001 1.00 0.98 H new ATOM 0 HD22 ASN A 60 -0.632 -2.158 0.321 1.00 0.98 H new TER 961 ASN A 60