USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=19 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+ 156:sc= 1.26 (180deg=-0.0545) USER MOD Set 1.2: A 19 ASN : amide:sc= 0.809 K(o=2.1,f=-7.1!) USER MOD Set 2.1: A 5 GLN : amide:sc= 2.16 K(o=3.4,f=-9.4!) USER MOD Set 2.2: A 12 LYS NZ :NH3+ -177:sc= 1.21 (180deg=0) USER MOD Set 3.1: A 2 LYS NZ :NH3+ 146:sc= 1.18 (180deg=-0.121) USER MOD Set 3.2: A 13 THR OG1 : rot 180:sc= 1.05 USER MOD Single : A 1 LEU N :NH3+ 131:sc= 0.123 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.152 K(o=0.15,f=-3.6!) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 1.29 (180deg=1.02) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -168:sc= 0 (180deg=-0.202) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00384 USER MOD Single : A 26 MET CE :methyl -179:sc= 0 (180deg=-0.0025) 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+ -160:sc= 1.19 (180deg=1.11) USER MOD Single : A 45 SER OG : rot 180:sc= 0.941 USER MOD Single : A 46 SER OG : rot -30:sc= 1.62 USER MOD Single : A 50 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0493) USER MOD Single : A 51 TYR OH : rot 78:sc= 0.641 USER MOD Single : A 52 MET CE :methyl 176:sc= 0 (180deg=-0.00868) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.872 F(o=-2.2,f=-0.87) USER MOD Single : A 56 THR OG1 : rot 5:sc= 0.439 USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 58 LYS NZ :NH3+ 165:sc= 0.951 (180deg=0.64) USER MOD Single : A 60 ASN : amide:sc= -0.371! C(o=-0.37!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.323 -3.837 -2.716 1.00 1.09 N ATOM 2 CA LEU A 1 -11.879 -4.020 -2.944 1.00 0.89 C ATOM 3 C LEU A 1 -11.282 -4.590 -1.666 1.00 0.79 C ATOM 4 O LEU A 1 -11.784 -4.279 -0.584 1.00 0.83 O ATOM 5 CB LEU A 1 -11.214 -2.686 -3.315 1.00 0.72 C ATOM 6 CG LEU A 1 -9.673 -2.720 -3.321 1.00 0.61 C ATOM 7 CD1 LEU A 1 -9.119 -3.507 -4.508 1.00 0.71 C ATOM 8 CD2 LEU A 1 -9.141 -1.297 -3.455 1.00 0.48 C ATOM 0 H1 LEU A 1 -13.603 -2.880 -3.013 1.00 1.09 H new ATOM 0 H2 LEU A 1 -13.854 -4.540 -3.269 1.00 1.09 H new ATOM 0 H3 LEU A 1 -13.533 -3.961 -1.705 1.00 1.09 H new ATOM 0 HA LEU A 1 -11.708 -4.703 -3.776 1.00 0.89 H new ATOM 0 HB2 LEU A 1 -11.562 -2.383 -4.303 1.00 0.72 H new ATOM 0 HB3 LEU A 1 -11.545 -1.922 -2.612 1.00 0.72 H new ATOM 0 HG LEU A 1 -9.361 -3.196 -2.391 1.00 0.61 H new ATOM 0 HD11 LEU A 1 -8.030 -3.504 -4.470 1.00 0.71 H new ATOM 0 HD12 LEU A 1 -9.480 -4.534 -4.464 1.00 0.71 H new ATOM 0 HD13 LEU A 1 -9.451 -3.045 -5.438 1.00 0.71 H new ATOM 0 HD21 LEU A 1 -8.051 -1.315 -3.460 1.00 0.48 H new ATOM 0 HD22 LEU A 1 -9.501 -0.860 -4.387 1.00 0.48 H new ATOM 0 HD23 LEU A 1 -9.490 -0.697 -2.614 1.00 0.48 H new ATOM 20 N LYS A 2 -10.249 -5.424 -1.791 1.00 0.73 N ATOM 21 CA LYS A 2 -9.492 -5.939 -0.668 1.00 0.64 C ATOM 22 C LYS A 2 -8.014 -5.777 -1.007 1.00 0.65 C ATOM 23 O LYS A 2 -7.632 -6.007 -2.157 1.00 0.71 O ATOM 24 CB LYS A 2 -9.858 -7.412 -0.415 1.00 0.67 C ATOM 25 CG LYS A 2 -11.378 -7.639 -0.373 1.00 1.48 C ATOM 26 CD LYS A 2 -11.723 -9.121 -0.173 1.00 1.34 C ATOM 27 CE LYS A 2 -11.674 -9.564 1.294 1.00 2.60 C ATOM 28 NZ LYS A 2 -12.773 -8.988 2.100 1.00 3.93 N ATOM 0 H LYS A 2 -9.916 -5.761 -2.694 1.00 0.73 H new ATOM 0 HA LYS A 2 -9.722 -5.394 0.248 1.00 0.64 H new ATOM 0 HB2 LYS A 2 -9.422 -8.032 -1.199 1.00 0.67 H new ATOM 0 HB3 LYS A 2 -9.419 -7.736 0.529 1.00 0.67 H new ATOM 0 HG2 LYS A 2 -11.812 -7.052 0.436 1.00 1.48 H new ATOM 0 HG3 LYS A 2 -11.825 -7.283 -1.301 1.00 1.48 H new ATOM 0 HD2 LYS A 2 -12.720 -9.311 -0.569 1.00 1.34 H new ATOM 0 HD3 LYS A 2 -11.029 -9.730 -0.752 1.00 1.34 H new ATOM 0 HE2 LYS A 2 -11.724 -10.652 1.343 1.00 2.60 H new ATOM 0 HE3 LYS A 2 -10.718 -9.269 1.727 1.00 2.60 H new ATOM 0 HZ1 LYS A 2 -13.066 -9.672 2.827 1.00 3.93 H new ATOM 0 HZ2 LYS A 2 -12.446 -8.114 2.559 1.00 3.93 H new ATOM 0 HZ3 LYS A 2 -13.581 -8.773 1.482 1.00 3.93 H new ATOM 42 N CYS A 3 -7.216 -5.366 -0.024 1.00 0.72 N ATOM 43 CA CYS A 3 -5.774 -5.197 -0.141 1.00 0.81 C ATOM 44 C CYS A 3 -5.111 -6.209 0.784 1.00 0.59 C ATOM 45 O CYS A 3 -5.772 -6.804 1.633 1.00 0.67 O ATOM 46 CB CYS A 3 -5.391 -3.764 0.240 1.00 1.09 C ATOM 47 SG CYS A 3 -5.890 -2.516 -0.969 1.00 1.64 S ATOM 0 H CYS A 3 -7.569 -5.135 0.905 1.00 0.72 H new ATOM 0 HA CYS A 3 -5.441 -5.367 -1.165 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -5.843 -3.523 1.202 1.00 1.09 H new ATOM 0 HB3 CYS A 3 -4.310 -3.712 0.374 1.00 1.09 H new ATOM 52 N ASN A 4 -3.812 -6.424 0.613 1.00 0.65 N ATOM 53 CA ASN A 4 -3.012 -7.293 1.460 1.00 0.65 C ATOM 54 C ASN A 4 -2.445 -6.474 2.624 1.00 0.60 C ATOM 55 O ASN A 4 -2.627 -5.260 2.712 1.00 0.80 O ATOM 56 CB ASN A 4 -1.882 -7.954 0.651 1.00 0.91 C ATOM 57 CG ASN A 4 -2.354 -8.619 -0.634 1.00 1.13 C ATOM 58 OD1 ASN A 4 -2.352 -8.028 -1.712 1.00 2.73 O ATOM 59 ND2 ASN A 4 -2.719 -9.887 -0.520 1.00 2.04 N ATOM 0 H ASN A 4 -3.275 -5.988 -0.137 1.00 0.65 H new ATOM 0 HA ASN A 4 -3.641 -8.091 1.856 1.00 0.65 H new ATOM 0 HB2 ASN A 4 -1.135 -7.200 0.405 1.00 0.91 H new ATOM 0 HB3 ASN A 4 -1.389 -8.700 1.275 1.00 0.91 H new ATOM 0 HD21 ASN A 4 -3.012 -10.409 -1.345 1.00 2.04 H new ATOM 0 HD22 ASN A 4 -2.707 -10.341 0.393 1.00 2.04 H new ATOM 66 N GLN A 5 -1.745 -7.142 3.539 1.00 0.92 N ATOM 67 CA GLN A 5 -0.765 -6.542 4.429 1.00 1.29 C ATOM 68 C GLN A 5 0.591 -7.172 4.102 1.00 1.78 C ATOM 69 O GLN A 5 0.717 -7.851 3.087 1.00 2.49 O ATOM 70 CB GLN A 5 -1.188 -6.738 5.889 1.00 1.88 C ATOM 71 CG GLN A 5 -2.582 -6.161 6.195 1.00 2.25 C ATOM 72 CD GLN A 5 -2.549 -4.639 6.294 1.00 3.18 C ATOM 73 OE1 GLN A 5 -2.660 -4.079 7.381 1.00 3.82 O ATOM 74 NE2 GLN A 5 -2.418 -3.931 5.177 1.00 4.09 N ATOM 0 H GLN A 5 -1.851 -8.146 3.682 1.00 0.92 H new ATOM 0 HA GLN A 5 -0.692 -5.464 4.286 1.00 1.29 H new ATOM 0 HB2 GLN A 5 -1.182 -7.803 6.123 1.00 1.88 H new ATOM 0 HB3 GLN A 5 -0.454 -6.264 6.541 1.00 1.88 H new ATOM 0 HG2 GLN A 5 -3.280 -6.461 5.413 1.00 2.25 H new ATOM 0 HG3 GLN A 5 -2.952 -6.579 7.131 1.00 2.25 H new ATOM 0 HE21 GLN A 5 -2.326 -4.407 4.279 1.00 4.09 H new ATOM 0 HE22 GLN A 5 -2.409 -2.912 5.217 1.00 4.09 H new ATOM 83 N LEU A 6 1.624 -6.857 4.882 1.00 1.88 N ATOM 84 CA LEU A 6 3.020 -7.081 4.517 1.00 2.31 C ATOM 85 C LEU A 6 3.476 -8.537 4.680 1.00 2.08 C ATOM 86 O LEU A 6 3.319 -9.338 3.764 1.00 2.63 O ATOM 87 CB LEU A 6 3.940 -6.094 5.262 1.00 3.10 C ATOM 88 CG LEU A 6 3.538 -5.851 6.730 1.00 2.80 C ATOM 89 CD1 LEU A 6 4.774 -5.756 7.629 1.00 3.87 C ATOM 90 CD2 LEU A 6 2.734 -4.552 6.836 1.00 2.03 C ATOM 0 H LEU A 6 1.511 -6.431 5.802 1.00 1.88 H new ATOM 0 HA LEU A 6 3.099 -6.883 3.448 1.00 2.31 H new ATOM 0 HB2 LEU A 6 4.962 -6.473 5.233 1.00 3.10 H new ATOM 0 HB3 LEU A 6 3.938 -5.141 4.733 1.00 3.10 H new ATOM 0 HG LEU A 6 2.930 -6.693 7.061 1.00 2.80 H new ATOM 0 HD11 LEU A 6 4.462 -5.584 8.659 1.00 3.87 H new ATOM 0 HD12 LEU A 6 5.339 -6.687 7.571 1.00 3.87 H new ATOM 0 HD13 LEU A 6 5.402 -4.929 7.298 1.00 3.87 H new ATOM 0 HD21 LEU A 6 2.451 -4.383 7.875 1.00 2.03 H new ATOM 0 HD22 LEU A 6 3.342 -3.718 6.485 1.00 2.03 H new ATOM 0 HD23 LEU A 6 1.836 -4.629 6.223 1.00 2.03 H new ATOM 102 N ILE A 7 4.127 -8.848 5.805 1.00 1.83 N ATOM 103 CA ILE A 7 4.825 -10.109 6.019 1.00 2.15 C ATOM 104 C ILE A 7 3.863 -11.284 6.203 1.00 2.25 C ATOM 105 O ILE A 7 3.948 -12.275 5.480 1.00 2.70 O ATOM 106 CB ILE A 7 5.946 -9.973 7.081 1.00 2.31 C ATOM 107 CG1 ILE A 7 7.233 -9.401 6.461 1.00 2.84 C ATOM 108 CG2 ILE A 7 6.240 -11.288 7.824 1.00 2.95 C ATOM 109 CD1 ILE A 7 8.076 -10.437 5.707 1.00 3.35 C ATOM 0 H ILE A 7 4.182 -8.216 6.604 1.00 1.83 H new ATOM 0 HA ILE A 7 5.359 -10.366 5.104 1.00 2.15 H new ATOM 0 HB ILE A 7 5.572 -9.271 7.826 1.00 2.31 H new ATOM 0 HG12 ILE A 7 6.967 -8.596 5.776 1.00 2.84 H new ATOM 0 HG13 ILE A 7 7.840 -8.960 7.252 1.00 2.84 H new ATOM 0 HG21 ILE A 7 7.034 -11.124 8.553 1.00 2.95 H new ATOM 0 HG22 ILE A 7 5.340 -11.625 8.338 1.00 2.95 H new ATOM 0 HG23 ILE A 7 6.555 -12.048 7.109 1.00 2.95 H new ATOM 0 HD11 ILE A 7 8.965 -9.956 5.300 1.00 3.35 H new ATOM 0 HD12 ILE A 7 8.374 -11.231 6.392 1.00 3.35 H new ATOM 0 HD13 ILE A 7 7.488 -10.861 4.893 1.00 3.35 H new ATOM 121 N PRO A 8 2.960 -11.191 7.180 1.00 2.00 N ATOM 122 CA PRO A 8 1.954 -12.198 7.419 1.00 2.11 C ATOM 123 C PRO A 8 0.907 -12.166 6.297 1.00 1.97 C ATOM 124 O PRO A 8 0.826 -11.187 5.556 1.00 1.99 O ATOM 125 CB PRO A 8 1.378 -11.862 8.794 1.00 2.16 C ATOM 126 CG PRO A 8 1.786 -10.418 9.101 1.00 1.98 C ATOM 127 CD PRO A 8 2.839 -10.063 8.066 1.00 1.81 C ATOM 0 HA PRO A 8 2.346 -13.215 7.416 1.00 2.11 H new ATOM 0 HB2 PRO A 8 0.293 -11.966 8.795 1.00 2.16 H new ATOM 0 HB3 PRO A 8 1.764 -12.543 9.552 1.00 2.16 H new ATOM 0 HG2 PRO A 8 0.930 -9.746 9.036 1.00 1.98 H new ATOM 0 HG3 PRO A 8 2.184 -10.330 10.112 1.00 1.98 H new ATOM 0 HD2 PRO A 8 2.550 -9.169 7.514 1.00 1.81 H new ATOM 0 HD3 PRO A 8 3.793 -9.846 8.546 1.00 1.81 H new ATOM 135 N PRO A 9 0.073 -13.212 6.177 1.00 2.02 N ATOM 136 CA PRO A 9 -0.866 -13.367 5.073 1.00 1.98 C ATOM 137 C PRO A 9 -2.078 -12.436 5.190 1.00 1.80 C ATOM 138 O PRO A 9 -2.993 -12.518 4.373 1.00 2.45 O ATOM 139 CB PRO A 9 -1.303 -14.836 5.115 1.00 2.24 C ATOM 140 CG PRO A 9 -1.053 -15.292 6.554 1.00 2.50 C ATOM 141 CD PRO A 9 -0.041 -14.302 7.131 1.00 2.38 C ATOM 0 HA PRO A 9 -0.393 -13.099 4.128 1.00 1.98 H new ATOM 0 HB2 PRO A 9 -2.354 -14.941 4.846 1.00 2.24 H new ATOM 0 HB3 PRO A 9 -0.731 -15.437 4.407 1.00 2.24 H new ATOM 0 HG2 PRO A 9 -1.977 -15.289 7.132 1.00 2.50 H new ATOM 0 HG3 PRO A 9 -0.664 -16.310 6.580 1.00 2.50 H new ATOM 0 HD2 PRO A 9 -0.372 -13.933 8.102 1.00 2.38 H new ATOM 0 HD3 PRO A 9 0.925 -14.783 7.285 1.00 2.38 H new ATOM 149 N PHE A 10 -2.113 -11.590 6.222 1.00 1.59 N ATOM 150 CA PHE A 10 -3.248 -10.751 6.548 1.00 1.54 C ATOM 151 C PHE A 10 -3.647 -9.901 5.344 1.00 1.63 C ATOM 152 O PHE A 10 -2.799 -9.418 4.593 1.00 3.23 O ATOM 153 CB PHE A 10 -2.910 -9.873 7.762 1.00 1.85 C ATOM 154 CG PHE A 10 -2.230 -10.557 8.938 1.00 1.77 C ATOM 155 CD1 PHE A 10 -2.474 -11.917 9.222 1.00 2.56 C ATOM 156 CD2 PHE A 10 -1.472 -9.790 9.841 1.00 2.67 C ATOM 157 CE1 PHE A 10 -1.841 -12.536 10.314 1.00 3.20 C ATOM 158 CE2 PHE A 10 -0.845 -10.407 10.938 1.00 2.91 C ATOM 159 CZ PHE A 10 -0.998 -11.787 11.152 1.00 2.84 C ATOM 0 H PHE A 10 -1.329 -11.473 6.864 1.00 1.59 H new ATOM 0 HA PHE A 10 -4.100 -11.381 6.804 1.00 1.54 H new ATOM 0 HB2 PHE A 10 -2.267 -9.060 7.424 1.00 1.85 H new ATOM 0 HB3 PHE A 10 -3.834 -9.420 8.121 1.00 1.85 H new ATOM 0 HD1 PHE A 10 -3.149 -12.484 8.599 1.00 2.56 H new ATOM 0 HD2 PHE A 10 -1.371 -8.725 9.692 1.00 2.67 H new ATOM 0 HE1 PHE A 10 -2.003 -13.586 10.508 1.00 3.20 H new ATOM 0 HE2 PHE A 10 -0.245 -9.819 11.617 1.00 2.91 H new ATOM 0 HZ PHE A 10 -0.469 -12.271 11.959 1.00 2.84 H new ATOM 169 N TRP A 11 -4.952 -9.713 5.181 1.00 0.82 N ATOM 170 CA TRP A 11 -5.543 -8.914 4.131 1.00 0.69 C ATOM 171 C TRP A 11 -6.651 -8.093 4.771 1.00 0.99 C ATOM 172 O TRP A 11 -7.102 -8.404 5.874 1.00 1.47 O ATOM 173 CB TRP A 11 -6.030 -9.824 2.999 1.00 0.77 C ATOM 174 CG TRP A 11 -6.842 -11.003 3.431 1.00 1.03 C ATOM 175 CD1 TRP A 11 -6.375 -12.262 3.583 1.00 1.18 C ATOM 176 CD2 TRP A 11 -8.248 -11.047 3.813 1.00 1.29 C ATOM 177 NE1 TRP A 11 -7.391 -13.085 4.020 1.00 1.46 N ATOM 178 CE2 TRP A 11 -8.575 -12.389 4.173 1.00 1.55 C ATOM 179 CE3 TRP A 11 -9.279 -10.085 3.896 1.00 1.44 C ATOM 180 CZ2 TRP A 11 -9.865 -12.761 4.581 1.00 1.90 C ATOM 181 CZ3 TRP A 11 -10.572 -10.448 4.313 1.00 1.80 C ATOM 182 CH2 TRP A 11 -10.871 -11.783 4.645 1.00 2.01 C ATOM 0 H TRP A 11 -5.646 -10.130 5.802 1.00 0.82 H new ATOM 0 HA TRP A 11 -4.826 -8.233 3.672 1.00 0.69 H new ATOM 0 HB2 TRP A 11 -6.625 -9.228 2.307 1.00 0.77 H new ATOM 0 HB3 TRP A 11 -5.163 -10.184 2.446 1.00 0.77 H new ATOM 0 HD1 TRP A 11 -5.360 -12.576 3.391 1.00 1.18 H new ATOM 0 HE1 TRP A 11 -7.282 -14.082 4.207 1.00 1.46 H new ATOM 0 HE3 TRP A 11 -9.072 -9.058 3.636 1.00 1.44 H new ATOM 0 HZ2 TRP A 11 -10.082 -13.786 4.842 1.00 1.90 H new ATOM 0 HZ3 TRP A 11 -11.343 -9.695 4.379 1.00 1.80 H new ATOM 0 HH2 TRP A 11 -11.871 -12.054 4.948 1.00 2.01 H new ATOM 192 N LYS A 12 -7.032 -7.007 4.106 1.00 0.89 N ATOM 193 CA LYS A 12 -7.766 -5.915 4.698 1.00 1.42 C ATOM 194 C LYS A 12 -8.757 -5.395 3.661 1.00 1.15 C ATOM 195 O LYS A 12 -8.369 -4.946 2.581 1.00 1.04 O ATOM 196 CB LYS A 12 -6.747 -4.868 5.167 1.00 2.07 C ATOM 197 CG LYS A 12 -7.400 -3.773 6.019 1.00 2.48 C ATOM 198 CD LYS A 12 -6.386 -3.120 6.976 1.00 3.22 C ATOM 199 CE LYS A 12 -5.295 -2.321 6.243 1.00 4.63 C ATOM 200 NZ LYS A 12 -4.192 -1.916 7.144 1.00 6.03 N ATOM 0 H LYS A 12 -6.829 -6.867 3.116 1.00 0.89 H new ATOM 0 HA LYS A 12 -8.348 -6.211 5.571 1.00 1.42 H new ATOM 0 HB2 LYS A 12 -5.963 -5.358 5.745 1.00 2.07 H new ATOM 0 HB3 LYS A 12 -6.267 -4.415 4.299 1.00 2.07 H new ATOM 0 HG2 LYS A 12 -7.829 -3.012 5.368 1.00 2.48 H new ATOM 0 HG3 LYS A 12 -8.221 -4.200 6.594 1.00 2.48 H new ATOM 0 HD2 LYS A 12 -6.916 -2.457 7.660 1.00 3.22 H new ATOM 0 HD3 LYS A 12 -5.916 -3.895 7.582 1.00 3.22 H new ATOM 0 HE2 LYS A 12 -4.893 -2.923 5.428 1.00 4.63 H new ATOM 0 HE3 LYS A 12 -5.739 -1.432 5.794 1.00 4.63 H new ATOM 0 HZ1 LYS A 12 -3.507 -1.338 6.616 1.00 6.03 H new ATOM 0 HZ2 LYS A 12 -4.576 -1.362 7.936 1.00 6.03 H new ATOM 0 HZ3 LYS A 12 -3.717 -2.764 7.514 1.00 6.03 H new ATOM 214 N THR A 13 -10.047 -5.509 3.978 1.00 1.13 N ATOM 215 CA THR A 13 -11.125 -5.031 3.132 1.00 0.93 C ATOM 216 C THR A 13 -11.092 -3.503 3.110 1.00 0.78 C ATOM 217 O THR A 13 -11.042 -2.880 4.170 1.00 1.02 O ATOM 218 CB THR A 13 -12.456 -5.573 3.669 1.00 1.30 C ATOM 219 OG1 THR A 13 -12.368 -6.985 3.782 1.00 1.50 O ATOM 220 CG2 THR A 13 -13.620 -5.224 2.738 1.00 1.36 C ATOM 0 H THR A 13 -10.370 -5.943 4.843 1.00 1.13 H new ATOM 0 HA THR A 13 -11.010 -5.385 2.107 1.00 0.93 H new ATOM 0 HB THR A 13 -12.643 -5.116 4.641 1.00 1.30 H new ATOM 0 HG1 THR A 13 -13.214 -7.339 4.126 1.00 1.50 H new ATOM 0 HG21 THR A 13 -14.547 -5.623 3.149 1.00 1.36 H new ATOM 0 HG22 THR A 13 -13.701 -4.141 2.646 1.00 1.36 H new ATOM 0 HG23 THR A 13 -13.442 -5.659 1.754 1.00 1.36 H new ATOM 228 N CYS A 14 -11.102 -2.895 1.921 1.00 0.54 N ATOM 229 CA CYS A 14 -11.014 -1.444 1.811 1.00 0.55 C ATOM 230 C CYS A 14 -12.395 -0.821 1.994 1.00 0.60 C ATOM 231 O CYS A 14 -13.357 -1.341 1.427 1.00 0.70 O ATOM 232 CB CYS A 14 -10.477 -1.033 0.444 1.00 0.62 C ATOM 233 SG CYS A 14 -8.831 -1.629 0.038 1.00 0.83 S ATOM 0 H CYS A 14 -11.170 -3.385 1.029 1.00 0.54 H new ATOM 0 HA CYS A 14 -10.335 -1.092 2.587 1.00 0.55 H new ATOM 0 HB2 CYS A 14 -11.170 -1.388 -0.319 1.00 0.62 H new ATOM 0 HB3 CYS A 14 -10.472 0.056 0.389 1.00 0.62 H new ATOM 238 N PRO A 15 -12.516 0.290 2.739 1.00 0.74 N ATOM 239 CA PRO A 15 -13.775 1.000 2.840 1.00 0.98 C ATOM 240 C PRO A 15 -14.094 1.715 1.523 1.00 1.01 C ATOM 241 O PRO A 15 -13.212 1.992 0.707 1.00 0.97 O ATOM 242 CB PRO A 15 -13.630 1.963 4.019 1.00 1.26 C ATOM 243 CG PRO A 15 -12.124 2.117 4.239 1.00 1.17 C ATOM 244 CD PRO A 15 -11.464 0.957 3.490 1.00 0.85 C ATOM 0 HA PRO A 15 -14.614 0.327 3.016 1.00 0.98 H new ATOM 0 HB2 PRO A 15 -14.095 2.924 3.800 1.00 1.26 H new ATOM 0 HB3 PRO A 15 -14.118 1.569 4.910 1.00 1.26 H new ATOM 0 HG2 PRO A 15 -11.771 3.076 3.860 1.00 1.17 H new ATOM 0 HG3 PRO A 15 -11.880 2.084 5.301 1.00 1.17 H new ATOM 0 HD2 PRO A 15 -10.684 1.322 2.822 1.00 0.85 H new ATOM 0 HD3 PRO A 15 -10.989 0.267 4.187 1.00 0.85 H new ATOM 252 N LYS A 16 -15.381 1.994 1.303 1.00 1.20 N ATOM 253 CA LYS A 16 -15.824 2.623 0.075 1.00 1.35 C ATOM 254 C LYS A 16 -15.379 4.086 0.058 1.00 1.40 C ATOM 255 O LYS A 16 -15.388 4.761 1.083 1.00 1.56 O ATOM 256 CB LYS A 16 -17.341 2.457 -0.099 1.00 1.68 C ATOM 257 CG LYS A 16 -17.747 2.454 -1.581 1.00 2.13 C ATOM 258 CD LYS A 16 -17.474 1.077 -2.212 1.00 3.65 C ATOM 259 CE LYS A 16 -17.359 1.116 -3.743 1.00 4.79 C ATOM 260 NZ LYS A 16 -16.123 1.791 -4.195 1.00 5.55 N ATOM 0 H LYS A 16 -16.129 1.790 1.966 1.00 1.20 H new ATOM 0 HA LYS A 16 -15.361 2.132 -0.781 1.00 1.35 H new ATOM 0 HB2 LYS A 16 -17.661 1.525 0.368 1.00 1.68 H new ATOM 0 HB3 LYS A 16 -17.857 3.266 0.418 1.00 1.68 H new ATOM 0 HG2 LYS A 16 -18.805 2.700 -1.675 1.00 2.13 H new ATOM 0 HG3 LYS A 16 -17.192 3.223 -2.118 1.00 2.13 H new ATOM 0 HD2 LYS A 16 -16.551 0.672 -1.797 1.00 3.65 H new ATOM 0 HD3 LYS A 16 -18.276 0.393 -1.933 1.00 3.65 H new ATOM 0 HE2 LYS A 16 -17.378 0.098 -4.133 1.00 4.79 H new ATOM 0 HE3 LYS A 16 -18.225 1.632 -4.157 1.00 4.79 H new ATOM 0 HZ1 LYS A 16 -15.874 1.458 -5.148 1.00 5.55 H new ATOM 0 HZ2 LYS A 16 -16.277 2.819 -4.217 1.00 5.55 H new ATOM 0 HZ3 LYS A 16 -15.347 1.571 -3.538 1.00 5.55 H new ATOM 274 N GLY A 17 -14.958 4.556 -1.118 1.00 1.43 N ATOM 275 CA GLY A 17 -14.362 5.868 -1.294 1.00 1.57 C ATOM 276 C GLY A 17 -12.880 5.871 -0.918 1.00 1.10 C ATOM 277 O GLY A 17 -12.289 6.937 -0.779 1.00 1.11 O ATOM 0 H GLY A 17 -15.026 4.022 -1.984 1.00 1.43 H new ATOM 0 HA2 GLY A 17 -14.475 6.183 -2.331 1.00 1.57 H new ATOM 0 HA3 GLY A 17 -14.895 6.595 -0.681 1.00 1.57 H new ATOM 281 N LYS A 18 -12.271 4.687 -0.771 1.00 1.18 N ATOM 282 CA LYS A 18 -10.879 4.568 -0.381 1.00 0.82 C ATOM 283 C LYS A 18 -10.249 3.380 -1.102 1.00 0.91 C ATOM 284 O LYS A 18 -9.716 2.487 -0.446 1.00 1.39 O ATOM 285 CB LYS A 18 -10.862 4.463 1.161 1.00 1.00 C ATOM 286 CG LYS A 18 -9.543 4.975 1.724 1.00 1.18 C ATOM 287 CD LYS A 18 -9.395 4.807 3.239 1.00 0.98 C ATOM 288 CE LYS A 18 -8.388 5.826 3.816 1.00 1.44 C ATOM 289 NZ LYS A 18 -7.260 5.175 4.516 1.00 2.07 N ATOM 0 H LYS A 18 -12.737 3.792 -0.921 1.00 1.18 H new ATOM 0 HA LYS A 18 -10.276 5.429 -0.669 1.00 0.82 H new ATOM 0 HB2 LYS A 18 -11.688 5.039 1.578 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.012 3.426 1.461 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.724 4.452 1.231 1.00 1.18 H new ATOM 0 HG3 LYS A 18 -9.442 6.032 1.476 1.00 1.18 H new ATOM 0 HD2 LYS A 18 -10.365 4.938 3.719 1.00 0.98 H new ATOM 0 HD3 LYS A 18 -9.062 3.794 3.465 1.00 0.98 H new ATOM 0 HE2 LYS A 18 -8.000 6.446 3.008 1.00 1.44 H new ATOM 0 HE3 LYS A 18 -8.905 6.491 4.508 1.00 1.44 H new ATOM 0 HZ1 LYS A 18 -6.510 5.874 4.690 1.00 2.07 H new ATOM 0 HZ2 LYS A 18 -7.591 4.789 5.423 1.00 2.07 H new ATOM 0 HZ3 LYS A 18 -6.885 4.404 3.928 1.00 2.07 H new ATOM 303 N ASN A 19 -10.352 3.324 -2.446 1.00 0.82 N ATOM 304 CA ASN A 19 -10.312 1.996 -3.070 1.00 0.67 C ATOM 305 C ASN A 19 -9.005 1.866 -3.826 1.00 0.55 C ATOM 306 O ASN A 19 -8.973 1.425 -4.972 1.00 0.63 O ATOM 307 CB ASN A 19 -11.554 1.615 -3.902 1.00 0.74 C ATOM 308 CG ASN A 19 -12.869 2.197 -3.388 1.00 1.23 C ATOM 309 OD1 ASN A 19 -13.760 1.536 -2.856 1.00 1.40 O ATOM 310 ND2 ASN A 19 -13.048 3.481 -3.712 1.00 2.88 N ATOM 0 H ASN A 19 -10.456 4.120 -3.076 1.00 0.82 H new ATOM 0 HA ASN A 19 -10.351 1.253 -2.274 1.00 0.67 H new ATOM 0 HB2 ASN A 19 -11.402 1.947 -4.929 1.00 0.74 H new ATOM 0 HB3 ASN A 19 -11.638 0.529 -3.927 1.00 0.74 H new ATOM 0 HD21 ASN A 19 -13.940 3.936 -3.519 1.00 2.88 H new ATOM 0 HD22 ASN A 19 -12.292 4.006 -4.152 1.00 2.88 H new ATOM 317 N LEU A 20 -7.925 2.259 -3.153 1.00 0.50 N ATOM 318 CA LEU A 20 -6.577 1.973 -3.612 1.00 0.49 C ATOM 319 C LEU A 20 -5.977 0.875 -2.760 1.00 0.68 C ATOM 320 O LEU A 20 -6.437 0.658 -1.642 1.00 1.18 O ATOM 321 CB LEU A 20 -5.714 3.235 -3.572 1.00 0.53 C ATOM 322 CG LEU A 20 -6.264 4.267 -4.558 1.00 0.46 C ATOM 323 CD1 LEU A 20 -5.426 5.538 -4.460 1.00 0.66 C ATOM 324 CD2 LEU A 20 -6.229 3.762 -5.995 1.00 0.36 C ATOM 0 H LEU A 20 -7.965 2.782 -2.278 1.00 0.50 H new ATOM 0 HA LEU A 20 -6.614 1.634 -4.647 1.00 0.49 H new ATOM 0 HB2 LEU A 20 -5.705 3.649 -2.564 1.00 0.53 H new ATOM 0 HB3 LEU A 20 -4.682 2.990 -3.825 1.00 0.53 H new ATOM 0 HG LEU A 20 -7.304 4.460 -4.296 1.00 0.46 H new ATOM 0 HD11 LEU A 20 -5.809 6.281 -5.159 1.00 0.66 H new ATOM 0 HD12 LEU A 20 -5.480 5.932 -3.445 1.00 0.66 H new ATOM 0 HD13 LEU A 20 -4.389 5.310 -4.706 1.00 0.66 H new ATOM 0 HD21 LEU A 20 -6.629 4.528 -6.660 1.00 0.36 H new ATOM 0 HD22 LEU A 20 -5.200 3.538 -6.277 1.00 0.36 H new ATOM 0 HD23 LEU A 20 -6.833 2.858 -6.078 1.00 0.36 H new ATOM 336 N CYS A 21 -4.918 0.241 -3.266 1.00 0.44 N ATOM 337 CA CYS A 21 -3.849 -0.241 -2.405 1.00 0.37 C ATOM 338 C CYS A 21 -2.687 0.720 -2.708 1.00 0.40 C ATOM 339 O CYS A 21 -2.391 0.959 -3.879 1.00 0.52 O ATOM 340 CB CYS A 21 -3.484 -1.720 -2.679 1.00 0.67 C ATOM 341 SG CYS A 21 -4.890 -2.872 -2.753 1.00 0.89 S ATOM 0 H CYS A 21 -4.782 0.053 -4.259 1.00 0.44 H new ATOM 0 HA CYS A 21 -4.129 -0.242 -1.352 1.00 0.37 H new ATOM 0 HB2 CYS A 21 -2.943 -1.774 -3.624 1.00 0.67 H new ATOM 0 HB3 CYS A 21 -2.800 -2.058 -1.900 1.00 0.67 H new ATOM 346 N TYR A 22 -2.100 1.334 -1.676 1.00 0.53 N ATOM 347 CA TYR A 22 -0.717 1.826 -1.639 1.00 0.46 C ATOM 348 C TYR A 22 0.251 0.879 -0.924 1.00 0.46 C ATOM 349 O TYR A 22 -0.126 0.217 0.048 1.00 0.57 O ATOM 350 CB TYR A 22 -0.583 3.162 -0.895 1.00 0.42 C ATOM 351 CG TYR A 22 -0.505 3.055 0.632 1.00 0.40 C ATOM 352 CD1 TYR A 22 -1.751 2.939 1.296 1.00 1.48 C ATOM 353 CD2 TYR A 22 0.674 2.925 1.381 1.00 1.57 C ATOM 354 CE1 TYR A 22 -1.826 2.781 2.689 1.00 1.56 C ATOM 355 CE2 TYR A 22 0.597 2.725 2.776 1.00 1.54 C ATOM 356 CZ TYR A 22 -0.644 2.676 3.432 1.00 0.55 C ATOM 357 OH TYR A 22 -0.693 2.491 4.781 1.00 0.69 O ATOM 0 H TYR A 22 -2.598 1.510 -0.803 1.00 0.53 H new ATOM 0 HA TYR A 22 -0.463 1.921 -2.695 1.00 0.46 H new ATOM 0 HB2 TYR A 22 0.312 3.671 -1.254 1.00 0.42 H new ATOM 0 HB3 TYR A 22 -1.434 3.792 -1.156 1.00 0.42 H new ATOM 0 HD1 TYR A 22 -2.663 2.973 0.718 1.00 1.48 H new ATOM 0 HD2 TYR A 22 1.636 2.978 0.893 1.00 1.57 H new ATOM 0 HE1 TYR A 22 -2.786 2.741 3.182 1.00 1.56 H new ATOM 0 HE2 TYR A 22 1.506 2.608 3.348 1.00 1.54 H new ATOM 0 HH TYR A 22 -1.506 1.996 5.014 1.00 0.69 H new ATOM 367 N LYS A 23 1.530 0.959 -1.311 1.00 0.46 N ATOM 368 CA LYS A 23 2.656 0.236 -0.732 1.00 0.57 C ATOM 369 C LYS A 23 3.687 1.261 -0.258 1.00 0.49 C ATOM 370 O LYS A 23 4.365 1.855 -1.091 1.00 0.60 O ATOM 371 CB LYS A 23 3.266 -0.679 -1.811 1.00 0.88 C ATOM 372 CG LYS A 23 4.447 -1.521 -1.295 1.00 1.03 C ATOM 373 CD LYS A 23 5.387 -1.967 -2.425 1.00 1.21 C ATOM 374 CE LYS A 23 4.700 -2.891 -3.444 1.00 1.97 C ATOM 375 NZ LYS A 23 5.621 -3.329 -4.515 1.00 3.23 N ATOM 0 H LYS A 23 1.817 1.565 -2.080 1.00 0.46 H new ATOM 0 HA LYS A 23 2.337 -0.377 0.111 1.00 0.57 H new ATOM 0 HB2 LYS A 23 2.493 -1.345 -2.193 1.00 0.88 H new ATOM 0 HB3 LYS A 23 3.602 -0.068 -2.649 1.00 0.88 H new ATOM 0 HG2 LYS A 23 5.011 -0.941 -0.565 1.00 1.03 H new ATOM 0 HG3 LYS A 23 4.064 -2.400 -0.777 1.00 1.03 H new ATOM 0 HD2 LYS A 23 5.770 -1.087 -2.941 1.00 1.21 H new ATOM 0 HD3 LYS A 23 6.245 -2.483 -1.995 1.00 1.21 H new ATOM 0 HE2 LYS A 23 4.304 -3.766 -2.928 1.00 1.97 H new ATOM 0 HE3 LYS A 23 3.851 -2.371 -3.888 1.00 1.97 H new ATOM 0 HZ1 LYS A 23 5.113 -3.949 -5.177 1.00 3.23 H new ATOM 0 HZ2 LYS A 23 5.980 -2.497 -5.026 1.00 3.23 H new ATOM 0 HZ3 LYS A 23 6.418 -3.849 -4.096 1.00 3.23 H new ATOM 389 N MET A 24 3.823 1.452 1.059 1.00 0.51 N ATOM 390 CA MET A 24 4.848 2.309 1.640 1.00 0.50 C ATOM 391 C MET A 24 6.123 1.480 1.795 1.00 0.56 C ATOM 392 O MET A 24 6.226 0.668 2.718 1.00 0.68 O ATOM 393 CB MET A 24 4.350 2.808 3.001 1.00 0.63 C ATOM 394 CG MET A 24 5.341 3.743 3.699 1.00 0.79 C ATOM 395 SD MET A 24 4.763 4.298 5.321 1.00 1.27 S ATOM 396 CE MET A 24 6.121 5.385 5.800 1.00 1.66 C ATOM 0 H MET A 24 3.218 1.011 1.752 1.00 0.51 H new ATOM 0 HA MET A 24 5.056 3.172 1.007 1.00 0.50 H new ATOM 0 HB2 MET A 24 3.402 3.329 2.865 1.00 0.63 H new ATOM 0 HB3 MET A 24 4.153 1.951 3.645 1.00 0.63 H new ATOM 0 HG2 MET A 24 6.296 3.231 3.815 1.00 0.79 H new ATOM 0 HG3 MET A 24 5.520 4.612 3.066 1.00 0.79 H new ATOM 0 HE1 MET A 24 6.028 5.640 6.856 1.00 1.66 H new ATOM 0 HE2 MET A 24 7.070 4.877 5.632 1.00 1.66 H new ATOM 0 HE3 MET A 24 6.086 6.296 5.202 1.00 1.66 H new ATOM 406 N THR A 25 7.078 1.678 0.895 1.00 0.60 N ATOM 407 CA THR A 25 8.410 1.102 0.932 1.00 0.64 C ATOM 408 C THR A 25 9.422 2.217 1.204 1.00 0.52 C ATOM 409 O THR A 25 9.063 3.385 1.326 1.00 0.59 O ATOM 410 CB THR A 25 8.681 0.364 -0.396 1.00 0.79 C ATOM 411 OG1 THR A 25 7.755 0.725 -1.406 1.00 0.99 O ATOM 412 CG2 THR A 25 8.592 -1.148 -0.176 1.00 1.08 C ATOM 0 H THR A 25 6.934 2.275 0.080 1.00 0.60 H new ATOM 0 HA THR A 25 8.501 0.369 1.734 1.00 0.64 H new ATOM 0 HB THR A 25 9.680 0.651 -0.724 1.00 0.79 H new ATOM 0 HG1 THR A 25 7.963 0.237 -2.230 1.00 0.99 H new ATOM 0 HG21 THR A 25 8.784 -1.664 -1.116 1.00 1.08 H new ATOM 0 HG22 THR A 25 9.333 -1.452 0.563 1.00 1.08 H new ATOM 0 HG23 THR A 25 7.595 -1.405 0.182 1.00 1.08 H new ATOM 420 N MET A 26 10.703 1.869 1.310 1.00 0.56 N ATOM 421 CA MET A 26 11.770 2.838 1.486 1.00 0.57 C ATOM 422 C MET A 26 12.415 3.072 0.128 1.00 0.63 C ATOM 423 O MET A 26 12.743 2.118 -0.568 1.00 0.68 O ATOM 424 CB MET A 26 12.798 2.283 2.472 1.00 0.70 C ATOM 425 CG MET A 26 12.150 1.921 3.817 1.00 0.87 C ATOM 426 SD MET A 26 11.346 3.289 4.694 1.00 2.69 S ATOM 427 CE MET A 26 12.794 4.211 5.253 1.00 3.17 C ATOM 0 H MET A 26 11.026 0.902 1.275 1.00 0.56 H new ATOM 0 HA MET A 26 11.383 3.777 1.881 1.00 0.57 H new ATOM 0 HB2 MET A 26 13.272 1.399 2.046 1.00 0.70 H new ATOM 0 HB3 MET A 26 13.585 3.020 2.633 1.00 0.70 H new ATOM 0 HG2 MET A 26 11.410 1.139 3.645 1.00 0.87 H new ATOM 0 HG3 MET A 26 12.916 1.497 4.466 1.00 0.87 H new ATOM 0 HE1 MET A 26 12.473 5.079 5.828 1.00 3.17 H new ATOM 0 HE2 MET A 26 13.414 3.570 5.880 1.00 3.17 H new ATOM 0 HE3 MET A 26 13.371 4.541 4.389 1.00 3.17 H new ATOM 437 N ARG A 27 12.637 4.328 -0.243 1.00 0.89 N ATOM 438 CA ARG A 27 13.546 4.646 -1.327 1.00 1.04 C ATOM 439 C ARG A 27 15.012 4.356 -0.956 1.00 1.15 C ATOM 440 O ARG A 27 15.814 4.034 -1.830 1.00 1.33 O ATOM 441 CB ARG A 27 13.336 6.116 -1.716 1.00 1.36 C ATOM 442 CG ARG A 27 13.559 6.379 -3.214 1.00 1.69 C ATOM 443 CD ARG A 27 14.503 7.578 -3.436 1.00 2.13 C ATOM 444 NE ARG A 27 15.759 7.486 -2.661 1.00 2.23 N ATOM 445 CZ ARG A 27 16.819 6.705 -2.940 1.00 3.24 C ATOM 446 NH1 ARG A 27 16.834 5.984 -4.065 1.00 3.65 N ATOM 447 NH2 ARG A 27 17.860 6.641 -2.098 1.00 4.53 N ATOM 0 H ARG A 27 12.198 5.139 0.193 1.00 0.89 H new ATOM 0 HA ARG A 27 13.327 4.006 -2.182 1.00 1.04 H new ATOM 0 HB2 ARG A 27 12.323 6.416 -1.447 1.00 1.36 H new ATOM 0 HB3 ARG A 27 14.018 6.740 -1.138 1.00 1.36 H new ATOM 0 HG2 ARG A 27 13.980 5.490 -3.683 1.00 1.69 H new ATOM 0 HG3 ARG A 27 12.602 6.572 -3.698 1.00 1.69 H new ATOM 0 HD2 ARG A 27 14.743 7.651 -4.497 1.00 2.13 H new ATOM 0 HD3 ARG A 27 13.983 8.496 -3.164 1.00 2.13 H new ATOM 0 HE ARG A 27 15.829 8.074 -1.831 1.00 2.23 H new ATOM 0 HH11 ARG A 27 16.044 6.027 -4.709 1.00 3.65 H new ATOM 0 HH12 ARG A 27 17.636 5.391 -4.280 1.00 3.65 H new ATOM 0 HH21 ARG A 27 17.854 7.187 -1.237 1.00 4.53 H new ATOM 0 HH22 ARG A 27 18.659 6.046 -2.319 1.00 4.53 H new ATOM 461 N ALA A 28 15.379 4.479 0.326 1.00 1.13 N ATOM 462 CA ALA A 28 16.743 4.217 0.788 1.00 1.25 C ATOM 463 C ALA A 28 17.106 2.730 0.733 1.00 1.19 C ATOM 464 O ALA A 28 18.267 2.389 0.526 1.00 1.45 O ATOM 465 CB ALA A 28 16.914 4.730 2.221 1.00 1.27 C ATOM 0 H ALA A 28 14.739 4.762 1.068 1.00 1.13 H new ATOM 0 HA ALA A 28 17.417 4.745 0.113 1.00 1.25 H new ATOM 0 HB1 ALA A 28 17.931 4.532 2.559 1.00 1.27 H new ATOM 0 HB2 ALA A 28 16.725 5.803 2.248 1.00 1.27 H new ATOM 0 HB3 ALA A 28 16.208 4.220 2.877 1.00 1.27 H new ATOM 471 N ALA A 29 16.127 1.855 0.981 1.00 0.98 N ATOM 472 CA ALA A 29 16.362 0.445 1.290 1.00 1.12 C ATOM 473 C ALA A 29 15.026 -0.290 1.419 1.00 1.04 C ATOM 474 O ALA A 29 14.603 -0.586 2.537 1.00 1.15 O ATOM 475 CB ALA A 29 17.175 0.310 2.591 1.00 1.31 C ATOM 0 H ALA A 29 15.139 2.110 0.972 1.00 0.98 H new ATOM 0 HA ALA A 29 16.934 -0.003 0.478 1.00 1.12 H new ATOM 0 HB1 ALA A 29 17.342 -0.745 2.808 1.00 1.31 H new ATOM 0 HB2 ALA A 29 18.135 0.813 2.474 1.00 1.31 H new ATOM 0 HB3 ALA A 29 16.624 0.767 3.413 1.00 1.31 H new ATOM 481 N PRO A 30 14.336 -0.574 0.301 1.00 1.00 N ATOM 482 CA PRO A 30 13.045 -1.247 0.290 1.00 1.09 C ATOM 483 C PRO A 30 13.185 -2.741 0.606 1.00 1.35 C ATOM 484 O PRO A 30 12.769 -3.596 -0.172 1.00 1.58 O ATOM 485 CB PRO A 30 12.444 -0.969 -1.094 1.00 1.14 C ATOM 486 CG PRO A 30 13.633 -0.619 -1.991 1.00 1.18 C ATOM 487 CD PRO A 30 14.755 -0.203 -1.037 1.00 1.06 C ATOM 0 HA PRO A 30 12.381 -0.872 1.069 1.00 1.09 H new ATOM 0 HB2 PRO A 30 11.910 -1.840 -1.472 1.00 1.14 H new ATOM 0 HB3 PRO A 30 11.728 -0.149 -1.054 1.00 1.14 H new ATOM 0 HG2 PRO A 30 13.931 -1.473 -2.599 1.00 1.18 H new ATOM 0 HG3 PRO A 30 13.382 0.189 -2.678 1.00 1.18 H new ATOM 0 HD2 PRO A 30 15.689 -0.700 -1.300 1.00 1.06 H new ATOM 0 HD3 PRO A 30 14.937 0.870 -1.100 1.00 1.06 H new ATOM 495 N MET A 31 13.738 -3.054 1.779 1.00 1.40 N ATOM 496 CA MET A 31 13.821 -4.402 2.305 1.00 1.61 C ATOM 497 C MET A 31 12.493 -4.777 2.967 1.00 1.61 C ATOM 498 O MET A 31 12.052 -5.919 2.858 1.00 1.85 O ATOM 499 CB MET A 31 14.997 -4.475 3.288 1.00 1.73 C ATOM 500 CG MET A 31 15.271 -5.918 3.726 1.00 2.02 C ATOM 501 SD MET A 31 16.740 -6.117 4.765 1.00 3.48 S ATOM 502 CE MET A 31 16.698 -7.903 5.027 1.00 3.64 C ATOM 0 H MET A 31 14.148 -2.355 2.398 1.00 1.40 H new ATOM 0 HA MET A 31 14.000 -5.120 1.505 1.00 1.61 H new ATOM 0 HB2 MET A 31 15.890 -4.059 2.821 1.00 1.73 H new ATOM 0 HB3 MET A 31 14.780 -3.862 4.163 1.00 1.73 H new ATOM 0 HG2 MET A 31 14.403 -6.291 4.270 1.00 2.02 H new ATOM 0 HG3 MET A 31 15.382 -6.540 2.838 1.00 2.02 H new ATOM 0 HE1 MET A 31 17.540 -8.199 5.652 1.00 3.64 H new ATOM 0 HE2 MET A 31 15.766 -8.176 5.521 1.00 3.64 H new ATOM 0 HE3 MET A 31 16.763 -8.413 4.066 1.00 3.64 H new ATOM 512 N VAL A 32 11.868 -3.820 3.665 1.00 1.44 N ATOM 513 CA VAL A 32 10.643 -4.036 4.426 1.00 1.53 C ATOM 514 C VAL A 32 9.578 -3.015 3.996 1.00 1.29 C ATOM 515 O VAL A 32 9.820 -1.812 4.104 1.00 1.09 O ATOM 516 CB VAL A 32 10.944 -3.948 5.935 1.00 1.74 C ATOM 517 CG1 VAL A 32 9.657 -4.092 6.759 1.00 1.92 C ATOM 518 CG2 VAL A 32 11.921 -5.058 6.345 1.00 2.05 C ATOM 0 H VAL A 32 12.210 -2.860 3.714 1.00 1.44 H new ATOM 0 HA VAL A 32 10.251 -5.032 4.223 1.00 1.53 H new ATOM 0 HB VAL A 32 11.387 -2.972 6.131 1.00 1.74 H new ATOM 0 HG11 VAL A 32 9.895 -4.027 7.821 1.00 1.92 H new ATOM 0 HG12 VAL A 32 8.963 -3.294 6.493 1.00 1.92 H new ATOM 0 HG13 VAL A 32 9.197 -5.058 6.549 1.00 1.92 H new ATOM 0 HG21 VAL A 32 12.126 -4.986 7.413 1.00 2.05 H new ATOM 0 HG22 VAL A 32 11.480 -6.030 6.125 1.00 2.05 H new ATOM 0 HG23 VAL A 32 12.852 -4.947 5.788 1.00 2.05 H new ATOM 528 N PRO A 33 8.402 -3.460 3.520 1.00 1.43 N ATOM 529 CA PRO A 33 7.238 -2.601 3.387 1.00 1.31 C ATOM 530 C PRO A 33 6.701 -2.268 4.782 1.00 1.19 C ATOM 531 O PRO A 33 6.616 -3.145 5.636 1.00 1.56 O ATOM 532 CB PRO A 33 6.217 -3.388 2.566 1.00 1.63 C ATOM 533 CG PRO A 33 6.662 -4.852 2.630 1.00 1.91 C ATOM 534 CD PRO A 33 8.087 -4.839 3.185 1.00 1.79 C ATOM 0 HA PRO A 33 7.469 -1.657 2.893 1.00 1.31 H new ATOM 0 HB2 PRO A 33 5.213 -3.267 2.973 1.00 1.63 H new ATOM 0 HB3 PRO A 33 6.188 -3.034 1.536 1.00 1.63 H new ATOM 0 HG2 PRO A 33 5.999 -5.433 3.272 1.00 1.91 H new ATOM 0 HG3 PRO A 33 6.633 -5.312 1.642 1.00 1.91 H new ATOM 0 HD2 PRO A 33 8.163 -5.477 4.066 1.00 1.79 H new ATOM 0 HD3 PRO A 33 8.791 -5.227 2.449 1.00 1.79 H new ATOM 542 N VAL A 34 6.353 -1.001 5.016 1.00 0.96 N ATOM 543 CA VAL A 34 6.151 -0.478 6.361 1.00 1.07 C ATOM 544 C VAL A 34 4.740 -0.767 6.878 1.00 1.08 C ATOM 545 O VAL A 34 4.581 -1.350 7.947 1.00 1.29 O ATOM 546 CB VAL A 34 6.469 1.028 6.368 1.00 1.55 C ATOM 547 CG1 VAL A 34 6.301 1.632 7.768 1.00 1.74 C ATOM 548 CG2 VAL A 34 7.907 1.281 5.894 1.00 2.32 C ATOM 0 H VAL A 34 6.205 -0.313 4.278 1.00 0.96 H new ATOM 0 HA VAL A 34 6.831 -0.986 7.045 1.00 1.07 H new ATOM 0 HB VAL A 34 5.764 1.505 5.687 1.00 1.55 H new ATOM 0 HG11 VAL A 34 6.534 2.696 7.735 1.00 1.74 H new ATOM 0 HG12 VAL A 34 5.272 1.495 8.102 1.00 1.74 H new ATOM 0 HG13 VAL A 34 6.977 1.134 8.463 1.00 1.74 H new ATOM 0 HG21 VAL A 34 8.111 2.352 5.906 1.00 2.32 H new ATOM 0 HG22 VAL A 34 8.604 0.771 6.559 1.00 2.32 H new ATOM 0 HG23 VAL A 34 8.028 0.900 4.880 1.00 2.32 H new ATOM 558 N LYS A 35 3.718 -0.295 6.158 1.00 1.20 N ATOM 559 CA LYS A 35 2.331 -0.337 6.612 1.00 1.49 C ATOM 560 C LYS A 35 1.492 -1.147 5.636 1.00 1.75 C ATOM 561 O LYS A 35 1.022 -2.226 5.981 1.00 3.37 O ATOM 562 CB LYS A 35 1.808 1.097 6.778 1.00 1.69 C ATOM 563 CG LYS A 35 2.157 1.619 8.177 1.00 1.63 C ATOM 564 CD LYS A 35 2.368 3.136 8.160 1.00 1.64 C ATOM 565 CE LYS A 35 2.598 3.656 9.586 1.00 1.86 C ATOM 566 NZ LYS A 35 2.896 5.104 9.612 1.00 3.28 N ATOM 0 H LYS A 35 3.834 0.129 5.238 1.00 1.20 H new ATOM 0 HA LYS A 35 2.265 -0.831 7.582 1.00 1.49 H new ATOM 0 HB2 LYS A 35 2.247 1.744 6.019 1.00 1.69 H new ATOM 0 HB3 LYS A 35 0.728 1.119 6.630 1.00 1.69 H new ATOM 0 HG2 LYS A 35 1.357 1.367 8.873 1.00 1.63 H new ATOM 0 HG3 LYS A 35 3.060 1.127 8.538 1.00 1.63 H new ATOM 0 HD2 LYS A 35 3.224 3.384 7.532 1.00 1.64 H new ATOM 0 HD3 LYS A 35 1.499 3.626 7.722 1.00 1.64 H new ATOM 0 HE2 LYS A 35 1.712 3.458 10.190 1.00 1.86 H new ATOM 0 HE3 LYS A 35 3.423 3.109 10.042 1.00 1.86 H new ATOM 0 HZ1 LYS A 35 3.044 5.410 10.595 1.00 3.28 H new ATOM 0 HZ2 LYS A 35 3.756 5.291 9.058 1.00 3.28 H new ATOM 0 HZ3 LYS A 35 2.098 5.630 9.202 1.00 3.28 H new ATOM 580 N ARG A 36 1.309 -0.613 4.428 1.00 0.93 N ATOM 581 CA ARG A 36 0.431 -1.170 3.409 1.00 0.88 C ATOM 582 C ARG A 36 -1.034 -1.051 3.844 1.00 0.95 C ATOM 583 O ARG A 36 -1.407 -1.316 4.991 1.00 1.37 O ATOM 584 CB ARG A 36 0.789 -2.622 3.050 1.00 1.16 C ATOM 585 CG ARG A 36 2.293 -2.821 2.810 1.00 1.22 C ATOM 586 CD ARG A 36 2.558 -3.628 1.535 1.00 2.24 C ATOM 587 NE ARG A 36 1.914 -4.953 1.551 1.00 1.77 N ATOM 588 CZ ARG A 36 2.055 -5.869 0.578 1.00 2.41 C ATOM 589 NH1 ARG A 36 2.787 -5.572 -0.500 1.00 3.76 N ATOM 590 NH2 ARG A 36 1.509 -7.081 0.677 1.00 2.65 N ATOM 0 H ARG A 36 1.781 0.240 4.128 1.00 0.93 H new ATOM 0 HA ARG A 36 0.576 -0.584 2.501 1.00 0.88 H new ATOM 0 HB2 ARG A 36 0.464 -3.281 3.855 1.00 1.16 H new ATOM 0 HB3 ARG A 36 0.241 -2.916 2.155 1.00 1.16 H new ATOM 0 HG2 ARG A 36 2.782 -1.850 2.735 1.00 1.22 H new ATOM 0 HG3 ARG A 36 2.734 -3.334 3.665 1.00 1.22 H new ATOM 0 HD2 ARG A 36 2.198 -3.065 0.674 1.00 2.24 H new ATOM 0 HD3 ARG A 36 3.633 -3.754 1.407 1.00 2.24 H new ATOM 0 HE ARG A 36 1.325 -5.189 2.350 1.00 1.77 H new ATOM 0 HH11 ARG A 36 3.232 -4.658 -0.578 1.00 3.76 H new ATOM 0 HH12 ARG A 36 2.901 -6.260 -1.245 1.00 3.76 H new ATOM 0 HH21 ARG A 36 0.969 -7.331 1.506 1.00 2.65 H new ATOM 0 HH22 ARG A 36 1.631 -7.758 -0.076 1.00 2.65 H new ATOM 604 N GLY A 37 -1.904 -0.640 2.932 1.00 0.72 N ATOM 605 CA GLY A 37 -3.306 -0.528 3.259 1.00 0.76 C ATOM 606 C GLY A 37 -4.015 0.206 2.143 1.00 0.56 C ATOM 607 O GLY A 37 -3.478 0.318 1.038 1.00 0.58 O ATOM 0 H GLY A 37 -1.662 -0.383 1.975 1.00 0.72 H new ATOM 0 HA2 GLY A 37 -3.741 -1.518 3.394 1.00 0.76 H new ATOM 0 HA3 GLY A 37 -3.431 0.007 4.200 1.00 0.76 H new ATOM 611 N CYS A 38 -5.206 0.719 2.463 1.00 0.53 N ATOM 612 CA CYS A 38 -6.073 1.335 1.481 1.00 0.43 C ATOM 613 C CYS A 38 -6.149 2.818 1.781 1.00 0.49 C ATOM 614 O CYS A 38 -6.180 3.220 2.952 1.00 0.69 O ATOM 615 CB CYS A 38 -7.480 0.731 1.505 1.00 0.34 C ATOM 616 SG CYS A 38 -7.615 -1.067 1.626 1.00 0.79 S ATOM 0 H CYS A 38 -5.586 0.714 3.409 1.00 0.53 H new ATOM 0 HA CYS A 38 -5.661 1.158 0.488 1.00 0.43 H new ATOM 0 HB2 CYS A 38 -8.018 1.166 2.347 1.00 0.34 H new ATOM 0 HB3 CYS A 38 -7.997 1.047 0.599 1.00 0.34 H new ATOM 621 N ILE A 39 -6.182 3.642 0.738 1.00 0.37 N ATOM 622 CA ILE A 39 -6.120 5.081 0.890 1.00 0.39 C ATOM 623 C ILE A 39 -7.141 5.714 -0.060 1.00 0.43 C ATOM 624 O ILE A 39 -7.661 5.038 -0.950 1.00 0.44 O ATOM 625 CB ILE A 39 -4.643 5.514 0.766 1.00 0.33 C ATOM 626 CG1 ILE A 39 -4.397 6.991 1.119 1.00 0.42 C ATOM 627 CG2 ILE A 39 -4.009 5.119 -0.569 1.00 0.26 C ATOM 628 CD1 ILE A 39 -2.912 7.322 1.317 1.00 0.45 C ATOM 0 H ILE A 39 -6.252 3.327 -0.230 1.00 0.37 H new ATOM 0 HA ILE A 39 -6.421 5.446 1.872 1.00 0.39 H new ATOM 0 HB ILE A 39 -4.123 4.940 1.533 1.00 0.33 H new ATOM 0 HG12 ILE A 39 -4.801 7.620 0.326 1.00 0.42 H new ATOM 0 HG13 ILE A 39 -4.943 7.237 2.030 1.00 0.42 H new ATOM 0 HG21 ILE A 39 -2.971 5.452 -0.592 1.00 0.26 H new ATOM 0 HG22 ILE A 39 -4.045 4.035 -0.682 1.00 0.26 H new ATOM 0 HG23 ILE A 39 -4.559 5.587 -1.386 1.00 0.26 H new ATOM 0 HD11 ILE A 39 -2.804 8.378 1.564 1.00 0.45 H new ATOM 0 HD12 ILE A 39 -2.509 6.717 2.129 1.00 0.45 H new ATOM 0 HD13 ILE A 39 -2.366 7.106 0.399 1.00 0.45 H new ATOM 640 N ASP A 40 -7.393 7.005 0.131 1.00 0.48 N ATOM 641 CA ASP A 40 -8.236 7.856 -0.692 1.00 0.59 C ATOM 642 C ASP A 40 -7.580 8.178 -2.032 1.00 0.56 C ATOM 643 O ASP A 40 -8.167 7.815 -3.051 1.00 0.62 O ATOM 644 CB ASP A 40 -8.632 9.119 0.077 1.00 0.68 C ATOM 645 CG ASP A 40 -7.450 9.738 0.808 1.00 2.22 C ATOM 646 OD1 ASP A 40 -6.944 9.045 1.722 1.00 3.37 O ATOM 647 OD2 ASP A 40 -7.031 10.837 0.398 1.00 3.05 O ATOM 0 H ASP A 40 -6.986 7.514 0.916 1.00 0.48 H new ATOM 0 HA ASP A 40 -9.149 7.308 -0.924 1.00 0.59 H new ATOM 0 HB2 ASP A 40 -9.051 9.848 -0.616 1.00 0.68 H new ATOM 0 HB3 ASP A 40 -9.415 8.875 0.795 1.00 0.68 H new ATOM 652 N VAL A 41 -6.402 8.780 -2.098 1.00 0.47 N ATOM 653 CA VAL A 41 -5.705 8.960 -3.369 1.00 0.43 C ATOM 654 C VAL A 41 -4.302 8.391 -3.222 1.00 0.40 C ATOM 655 O VAL A 41 -3.821 8.188 -2.111 1.00 0.35 O ATOM 656 CB VAL A 41 -5.741 10.437 -3.806 1.00 0.65 C ATOM 657 CG1 VAL A 41 -5.448 11.369 -2.626 1.00 0.80 C ATOM 658 CG2 VAL A 41 -4.811 10.743 -4.996 1.00 0.81 C ATOM 0 H VAL A 41 -5.906 9.153 -1.288 1.00 0.47 H new ATOM 0 HA VAL A 41 -6.202 8.417 -4.173 1.00 0.43 H new ATOM 0 HB VAL A 41 -6.756 10.625 -4.155 1.00 0.65 H new ATOM 0 HG11 VAL A 41 -5.480 12.405 -2.964 1.00 0.80 H new ATOM 0 HG12 VAL A 41 -6.197 11.218 -1.848 1.00 0.80 H new ATOM 0 HG13 VAL A 41 -4.459 11.149 -2.225 1.00 0.80 H new ATOM 0 HG21 VAL A 41 -4.884 11.800 -5.253 1.00 0.81 H new ATOM 0 HG22 VAL A 41 -3.782 10.506 -4.724 1.00 0.81 H new ATOM 0 HG23 VAL A 41 -5.108 10.140 -5.854 1.00 0.81 H new ATOM 668 N CYS A 42 -3.639 8.172 -4.354 1.00 0.50 N ATOM 669 CA CYS A 42 -2.234 7.829 -4.440 1.00 0.51 C ATOM 670 C CYS A 42 -1.382 8.662 -3.472 1.00 0.49 C ATOM 671 O CYS A 42 -1.272 9.873 -3.682 1.00 0.58 O ATOM 672 CB CYS A 42 -1.788 8.102 -5.880 1.00 0.62 C ATOM 673 SG CYS A 42 -0.199 7.375 -6.371 1.00 0.64 S ATOM 0 H CYS A 42 -4.088 8.232 -5.268 1.00 0.50 H new ATOM 0 HA CYS A 42 -2.099 6.783 -4.167 1.00 0.51 H new ATOM 0 HB2 CYS A 42 -2.559 7.731 -6.555 1.00 0.62 H new ATOM 0 HB3 CYS A 42 -1.731 9.181 -6.024 1.00 0.62 H new ATOM 678 N PRO A 43 -0.766 8.077 -2.434 1.00 0.43 N ATOM 679 CA PRO A 43 0.271 8.755 -1.679 1.00 0.51 C ATOM 680 C PRO A 43 1.479 8.944 -2.601 1.00 0.61 C ATOM 681 O PRO A 43 1.564 8.313 -3.653 1.00 0.72 O ATOM 682 CB PRO A 43 0.567 7.882 -0.458 1.00 0.53 C ATOM 683 CG PRO A 43 0.020 6.501 -0.819 1.00 0.45 C ATOM 684 CD PRO A 43 -0.947 6.714 -1.982 1.00 0.39 C ATOM 0 HA PRO A 43 -0.019 9.745 -1.328 1.00 0.51 H new ATOM 0 HB2 PRO A 43 1.636 7.842 -0.251 1.00 0.53 H new ATOM 0 HB3 PRO A 43 0.084 8.277 0.436 1.00 0.53 H new ATOM 0 HG2 PRO A 43 0.827 5.825 -1.103 1.00 0.45 H new ATOM 0 HG3 PRO A 43 -0.489 6.050 0.033 1.00 0.45 H new ATOM 0 HD2 PRO A 43 -0.743 6.009 -2.788 1.00 0.39 H new ATOM 0 HD3 PRO A 43 -1.976 6.546 -1.665 1.00 0.39 H new ATOM 692 N LYS A 44 2.379 9.864 -2.252 1.00 0.75 N ATOM 693 CA LYS A 44 3.426 10.330 -3.154 1.00 0.86 C ATOM 694 C LYS A 44 4.796 9.851 -2.664 1.00 0.81 C ATOM 695 O LYS A 44 5.066 9.873 -1.466 1.00 0.83 O ATOM 696 CB LYS A 44 3.342 11.865 -3.272 1.00 1.07 C ATOM 697 CG LYS A 44 3.353 12.375 -4.726 1.00 1.45 C ATOM 698 CD LYS A 44 1.988 12.918 -5.184 1.00 2.29 C ATOM 699 CE LYS A 44 0.879 11.850 -5.201 1.00 3.26 C ATOM 700 NZ LYS A 44 -0.238 12.189 -4.296 1.00 4.29 N ATOM 0 H LYS A 44 2.400 10.306 -1.333 1.00 0.75 H new ATOM 0 HA LYS A 44 3.285 9.910 -4.150 1.00 0.86 H new ATOM 0 HB2 LYS A 44 2.431 12.209 -2.782 1.00 1.07 H new ATOM 0 HB3 LYS A 44 4.180 12.308 -2.734 1.00 1.07 H new ATOM 0 HG2 LYS A 44 4.102 13.161 -4.824 1.00 1.45 H new ATOM 0 HG3 LYS A 44 3.655 11.563 -5.388 1.00 1.45 H new ATOM 0 HD2 LYS A 44 1.689 13.731 -4.523 1.00 2.29 H new ATOM 0 HD3 LYS A 44 2.090 13.341 -6.183 1.00 2.29 H new ATOM 0 HE2 LYS A 44 0.500 11.739 -6.217 1.00 3.26 H new ATOM 0 HE3 LYS A 44 1.300 10.887 -4.911 1.00 3.26 H new ATOM 0 HZ1 LYS A 44 -0.779 11.329 -4.075 1.00 4.29 H new ATOM 0 HZ2 LYS A 44 0.139 12.596 -3.416 1.00 4.29 H new ATOM 0 HZ3 LYS A 44 -0.861 12.881 -4.758 1.00 4.29 H new ATOM 714 N SER A 45 5.655 9.415 -3.592 1.00 0.83 N ATOM 715 CA SER A 45 7.030 9.038 -3.281 1.00 0.80 C ATOM 716 C SER A 45 7.858 10.270 -2.902 1.00 0.78 C ATOM 717 O SER A 45 7.467 11.402 -3.183 1.00 0.91 O ATOM 718 CB SER A 45 7.656 8.306 -4.475 1.00 0.90 C ATOM 719 OG SER A 45 7.113 7.006 -4.597 1.00 1.43 O ATOM 0 H SER A 45 5.413 9.315 -4.578 1.00 0.83 H new ATOM 0 HA SER A 45 7.023 8.364 -2.424 1.00 0.80 H new ATOM 0 HB2 SER A 45 7.475 8.870 -5.390 1.00 0.90 H new ATOM 0 HB3 SER A 45 8.737 8.245 -4.346 1.00 0.90 H new ATOM 0 HG SER A 45 7.521 6.552 -5.364 1.00 1.43 H new ATOM 725 N SER A 46 9.009 10.038 -2.267 1.00 0.85 N ATOM 726 CA SER A 46 9.897 11.063 -1.746 1.00 0.85 C ATOM 727 C SER A 46 11.330 10.522 -1.732 1.00 0.84 C ATOM 728 O SER A 46 11.593 9.429 -2.234 1.00 0.87 O ATOM 729 CB SER A 46 9.442 11.423 -0.330 1.00 0.87 C ATOM 730 OG SER A 46 9.616 10.294 0.510 1.00 0.84 O ATOM 0 H SER A 46 9.355 9.093 -2.099 1.00 0.85 H new ATOM 0 HA SER A 46 9.868 11.956 -2.370 1.00 0.85 H new ATOM 0 HB2 SER A 46 10.019 12.267 0.048 1.00 0.87 H new ATOM 0 HB3 SER A 46 8.396 11.730 -0.337 1.00 0.87 H new ATOM 0 HG SER A 46 9.519 9.475 -0.019 1.00 0.84 H new ATOM 736 N LEU A 47 12.264 11.302 -1.181 1.00 0.94 N ATOM 737 CA LEU A 47 13.682 10.985 -1.295 1.00 1.03 C ATOM 738 C LEU A 47 13.983 9.854 -0.322 1.00 0.91 C ATOM 739 O LEU A 47 14.770 8.951 -0.605 1.00 0.99 O ATOM 740 CB LEU A 47 14.487 12.279 -1.073 1.00 1.24 C ATOM 741 CG LEU A 47 15.949 12.140 -0.618 1.00 1.36 C ATOM 742 CD1 LEU A 47 16.129 11.635 0.804 1.00 1.30 C ATOM 743 CD2 LEU A 47 16.761 11.327 -1.646 1.00 1.47 C ATOM 0 H LEU A 47 12.061 12.152 -0.655 1.00 0.94 H new ATOM 0 HA LEU A 47 13.971 10.625 -2.282 1.00 1.03 H new ATOM 0 HB2 LEU A 47 14.478 12.844 -2.005 1.00 1.24 H new ATOM 0 HB3 LEU A 47 13.960 12.879 -0.331 1.00 1.24 H new ATOM 0 HG LEU A 47 16.351 13.152 -0.582 1.00 1.36 H new ATOM 0 HD11 LEU A 47 17.192 11.570 1.035 1.00 1.30 H new ATOM 0 HD12 LEU A 47 15.649 12.324 1.498 1.00 1.30 H new ATOM 0 HD13 LEU A 47 15.676 10.648 0.900 1.00 1.30 H new ATOM 0 HD21 LEU A 47 17.793 11.239 -1.307 1.00 1.47 H new ATOM 0 HD22 LEU A 47 16.327 10.332 -1.748 1.00 1.47 H new ATOM 0 HD23 LEU A 47 16.738 11.834 -2.611 1.00 1.47 H new ATOM 755 N LEU A 48 13.341 9.938 0.840 1.00 0.85 N ATOM 756 CA LEU A 48 13.417 8.940 1.880 1.00 0.86 C ATOM 757 C LEU A 48 12.470 7.784 1.548 1.00 0.69 C ATOM 758 O LEU A 48 12.902 6.634 1.424 1.00 0.90 O ATOM 759 CB LEU A 48 13.078 9.616 3.221 1.00 1.16 C ATOM 760 CG LEU A 48 14.313 10.277 3.856 1.00 2.26 C ATOM 761 CD1 LEU A 48 13.897 11.347 4.872 1.00 2.37 C ATOM 762 CD2 LEU A 48 15.201 9.230 4.537 1.00 4.01 C ATOM 0 H LEU A 48 12.740 10.726 1.082 1.00 0.85 H new ATOM 0 HA LEU A 48 14.419 8.518 1.955 1.00 0.86 H new ATOM 0 HB2 LEU A 48 12.304 10.367 3.064 1.00 1.16 H new ATOM 0 HB3 LEU A 48 12.668 8.875 3.908 1.00 1.16 H new ATOM 0 HG LEU A 48 14.882 10.754 3.058 1.00 2.26 H new ATOM 0 HD11 LEU A 48 14.787 11.800 5.308 1.00 2.37 H new ATOM 0 HD12 LEU A 48 13.307 12.114 4.371 1.00 2.37 H new ATOM 0 HD13 LEU A 48 13.301 10.888 5.660 1.00 2.37 H new ATOM 0 HD21 LEU A 48 16.068 9.720 4.979 1.00 4.01 H new ATOM 0 HD22 LEU A 48 14.633 8.724 5.318 1.00 4.01 H new ATOM 0 HD23 LEU A 48 15.534 8.500 3.799 1.00 4.01 H new ATOM 774 N ILE A 49 11.171 8.076 1.429 1.00 0.63 N ATOM 775 CA ILE A 49 10.129 7.058 1.421 1.00 0.54 C ATOM 776 C ILE A 49 9.619 6.840 0.004 1.00 0.54 C ATOM 777 O ILE A 49 9.442 7.808 -0.735 1.00 0.74 O ATOM 778 CB ILE A 49 8.984 7.470 2.355 1.00 0.70 C ATOM 779 CG1 ILE A 49 9.476 7.933 3.739 1.00 0.95 C ATOM 780 CG2 ILE A 49 7.980 6.318 2.487 1.00 0.85 C ATOM 781 CD1 ILE A 49 10.339 6.899 4.470 1.00 2.10 C ATOM 0 H ILE A 49 10.817 9.028 1.336 1.00 0.63 H new ATOM 0 HA ILE A 49 10.547 6.118 1.782 1.00 0.54 H new ATOM 0 HB ILE A 49 8.491 8.332 1.905 1.00 0.70 H new ATOM 0 HG12 ILE A 49 10.050 8.852 3.621 1.00 0.95 H new ATOM 0 HG13 ILE A 49 8.612 8.174 4.359 1.00 0.95 H new ATOM 0 HG21 ILE A 49 7.169 6.616 3.151 1.00 0.85 H new ATOM 0 HG22 ILE A 49 7.574 6.075 1.505 1.00 0.85 H new ATOM 0 HG23 ILE A 49 8.483 5.443 2.898 1.00 0.85 H new ATOM 0 HD11 ILE A 49 10.646 7.299 5.436 1.00 2.10 H new ATOM 0 HD12 ILE A 49 9.763 5.986 4.622 1.00 2.10 H new ATOM 0 HD13 ILE A 49 11.223 6.675 3.873 1.00 2.10 H new ATOM 793 N LYS A 50 9.365 5.580 -0.366 1.00 0.52 N ATOM 794 CA LYS A 50 8.910 5.231 -1.695 1.00 0.60 C ATOM 795 C LYS A 50 7.479 4.741 -1.570 1.00 0.51 C ATOM 796 O LYS A 50 7.158 3.968 -0.673 1.00 0.66 O ATOM 797 CB LYS A 50 9.858 4.195 -2.317 1.00 0.80 C ATOM 798 CG LYS A 50 9.168 3.389 -3.422 1.00 0.91 C ATOM 799 CD LYS A 50 10.210 2.737 -4.341 1.00 1.43 C ATOM 800 CE LYS A 50 9.548 2.006 -5.519 1.00 2.11 C ATOM 801 NZ LYS A 50 8.876 2.923 -6.470 1.00 2.66 N ATOM 0 H LYS A 50 9.473 4.780 0.257 1.00 0.52 H new ATOM 0 HA LYS A 50 8.923 6.087 -2.369 1.00 0.60 H new ATOM 0 HB2 LYS A 50 10.732 4.701 -2.727 1.00 0.80 H new ATOM 0 HB3 LYS A 50 10.216 3.518 -1.542 1.00 0.80 H new ATOM 0 HG2 LYS A 50 8.534 2.621 -2.979 1.00 0.91 H new ATOM 0 HG3 LYS A 50 8.518 4.042 -4.005 1.00 0.91 H new ATOM 0 HD2 LYS A 50 10.889 3.500 -4.721 1.00 1.43 H new ATOM 0 HD3 LYS A 50 10.812 2.032 -3.767 1.00 1.43 H new ATOM 0 HE2 LYS A 50 10.304 1.430 -6.052 1.00 2.11 H new ATOM 0 HE3 LYS A 50 8.818 1.294 -5.133 1.00 2.11 H new ATOM 0 HZ1 LYS A 50 8.567 2.389 -7.308 1.00 2.66 H new ATOM 0 HZ2 LYS A 50 8.049 3.355 -6.010 1.00 2.66 H new ATOM 0 HZ3 LYS A 50 9.540 3.669 -6.760 1.00 2.66 H new ATOM 815 N TYR A 51 6.625 5.184 -2.485 1.00 0.59 N ATOM 816 CA TYR A 51 5.238 4.782 -2.538 1.00 0.49 C ATOM 817 C TYR A 51 4.928 4.255 -3.931 1.00 0.53 C ATOM 818 O TYR A 51 5.487 4.729 -4.920 1.00 0.70 O ATOM 819 CB TYR A 51 4.360 5.969 -2.156 1.00 0.60 C ATOM 820 CG TYR A 51 4.185 6.126 -0.663 1.00 0.62 C ATOM 821 CD1 TYR A 51 3.215 5.358 -0.002 1.00 1.99 C ATOM 822 CD2 TYR A 51 4.982 7.025 0.069 1.00 1.79 C ATOM 823 CE1 TYR A 51 2.931 5.600 1.351 1.00 2.15 C ATOM 824 CE2 TYR A 51 4.737 7.224 1.439 1.00 1.76 C ATOM 825 CZ TYR A 51 3.694 6.531 2.072 1.00 0.97 C ATOM 826 OH TYR A 51 3.457 6.725 3.399 1.00 1.22 O ATOM 0 H TYR A 51 6.888 5.842 -3.219 1.00 0.59 H new ATOM 0 HA TYR A 51 5.034 3.980 -1.828 1.00 0.49 H new ATOM 0 HB2 TYR A 51 4.797 6.881 -2.562 1.00 0.60 H new ATOM 0 HB3 TYR A 51 3.380 5.852 -2.619 1.00 0.60 H new ATOM 0 HD1 TYR A 51 2.687 4.581 -0.534 1.00 1.99 H new ATOM 0 HD2 TYR A 51 5.781 7.562 -0.421 1.00 1.79 H new ATOM 0 HE1 TYR A 51 2.125 5.070 1.837 1.00 2.15 H new ATOM 0 HE2 TYR A 51 5.351 7.910 2.004 1.00 1.76 H new ATOM 0 HH TYR A 51 3.856 5.992 3.913 1.00 1.22 H new ATOM 836 N MET A 52 4.048 3.258 -4.000 1.00 0.48 N ATOM 837 CA MET A 52 3.383 2.846 -5.224 1.00 0.53 C ATOM 838 C MET A 52 1.897 2.725 -4.903 1.00 0.51 C ATOM 839 O MET A 52 1.554 2.586 -3.728 1.00 0.82 O ATOM 840 CB MET A 52 3.963 1.528 -5.746 1.00 0.72 C ATOM 841 CG MET A 52 5.464 1.670 -6.022 1.00 1.64 C ATOM 842 SD MET A 52 6.258 0.265 -6.839 1.00 2.53 S ATOM 843 CE MET A 52 5.633 0.462 -8.525 1.00 3.15 C ATOM 0 H MET A 52 3.775 2.706 -3.187 1.00 0.48 H new ATOM 0 HA MET A 52 3.537 3.577 -6.018 1.00 0.53 H new ATOM 0 HB2 MET A 52 3.795 0.736 -5.016 1.00 0.72 H new ATOM 0 HB3 MET A 52 3.446 1.234 -6.659 1.00 0.72 H new ATOM 0 HG2 MET A 52 5.618 2.557 -6.637 1.00 1.64 H new ATOM 0 HG3 MET A 52 5.972 1.848 -5.074 1.00 1.64 H new ATOM 0 HE1 MET A 52 6.088 -0.288 -9.172 1.00 3.15 H new ATOM 0 HE2 MET A 52 4.550 0.336 -8.529 1.00 3.15 H new ATOM 0 HE3 MET A 52 5.884 1.457 -8.892 1.00 3.15 H new ATOM 853 N CYS A 53 1.055 2.813 -5.940 1.00 0.56 N ATOM 854 CA CYS A 53 -0.400 2.891 -5.875 1.00 0.47 C ATOM 855 C CYS A 53 -0.966 2.075 -7.036 1.00 0.51 C ATOM 856 O CYS A 53 -0.245 1.811 -7.997 1.00 0.54 O ATOM 857 CB CYS A 53 -0.879 4.339 -6.067 1.00 0.40 C ATOM 858 SG CYS A 53 0.097 5.630 -5.261 1.00 0.52 S ATOM 0 H CYS A 53 1.397 2.832 -6.901 1.00 0.56 H new ATOM 0 HA CYS A 53 -0.730 2.521 -4.904 1.00 0.47 H new ATOM 0 HB2 CYS A 53 -0.905 4.550 -7.136 1.00 0.40 H new ATOM 0 HB3 CYS A 53 -1.904 4.410 -5.703 1.00 0.40 H new ATOM 863 N CYS A 54 -2.251 1.724 -6.976 1.00 0.61 N ATOM 864 CA CYS A 54 -2.926 0.806 -7.891 1.00 0.64 C ATOM 865 C CYS A 54 -4.435 0.866 -7.585 1.00 0.64 C ATOM 866 O CYS A 54 -4.800 1.233 -6.471 1.00 0.57 O ATOM 867 CB CYS A 54 -2.302 -0.636 -7.818 1.00 0.68 C ATOM 868 SG CYS A 54 -2.142 -1.576 -6.251 1.00 0.66 S ATOM 0 H CYS A 54 -2.876 2.088 -6.257 1.00 0.61 H new ATOM 0 HA CYS A 54 -2.782 1.104 -8.930 1.00 0.64 H new ATOM 0 HB2 CYS A 54 -2.885 -1.260 -8.495 1.00 0.68 H new ATOM 0 HB3 CYS A 54 -1.299 -0.561 -8.238 1.00 0.68 H new ATOM 873 N ASN A 55 -5.235 0.127 -8.365 1.00 0.66 N ATOM 874 CA ASN A 55 -6.624 -0.230 -8.009 1.00 0.62 C ATOM 875 C ASN A 55 -7.112 -1.571 -8.630 1.00 0.66 C ATOM 876 O ASN A 55 -7.787 -1.650 -9.647 1.00 0.69 O ATOM 877 CB ASN A 55 -7.510 0.934 -8.423 1.00 0.63 C ATOM 878 CG ASN A 55 -7.398 1.185 -9.927 1.00 0.81 C ATOM 879 OD1 ASN A 55 -6.226 1.639 -10.374 1.00 2.32 O flip ATOM 880 ND2 ASN A 55 -8.332 0.955 -10.682 1.00 1.53 N flip ATOM 0 H ASN A 55 -4.939 -0.245 -9.268 1.00 0.66 H new ATOM 0 HA ASN A 55 -6.675 -0.402 -6.934 1.00 0.62 H new ATOM 0 HB2 ASN A 55 -8.546 0.721 -8.160 1.00 0.63 H new ATOM 0 HB3 ASN A 55 -7.220 1.831 -7.876 1.00 0.63 H new ATOM 0 HD21 ASN A 55 -9.216 0.608 -10.309 1.00 1.53 H new ATOM 0 HD22 ASN A 55 -8.227 1.110 -11.685 1.00 1.53 H new ATOM 887 N THR A 56 -6.779 -2.663 -7.858 1.00 0.63 N ATOM 888 CA THR A 56 -7.120 -4.104 -8.038 1.00 0.74 C ATOM 889 C THR A 56 -7.131 -5.000 -6.750 1.00 0.78 C ATOM 890 O THR A 56 -6.381 -4.756 -5.805 1.00 0.68 O ATOM 891 CB THR A 56 -6.165 -4.736 -9.064 1.00 0.87 C ATOM 892 OG1 THR A 56 -4.822 -4.406 -8.805 1.00 0.90 O ATOM 893 CG2 THR A 56 -6.466 -4.265 -10.480 1.00 0.83 C ATOM 0 H THR A 56 -6.213 -2.534 -7.019 1.00 0.63 H new ATOM 0 HA THR A 56 -8.156 -4.084 -8.375 1.00 0.74 H new ATOM 0 HB THR A 56 -6.318 -5.812 -8.975 1.00 0.87 H new ATOM 0 HG1 THR A 56 -4.765 -3.898 -7.969 1.00 0.90 H new ATOM 0 HG21 THR A 56 -5.770 -4.734 -11.175 1.00 0.83 H new ATOM 0 HG22 THR A 56 -7.486 -4.542 -10.746 1.00 0.83 H new ATOM 0 HG23 THR A 56 -6.358 -3.182 -10.534 1.00 0.83 H new ATOM 901 N ASN A 57 -7.968 -6.065 -6.726 1.00 0.95 N ATOM 902 CA ASN A 57 -8.181 -7.012 -5.607 1.00 1.04 C ATOM 903 C ASN A 57 -6.920 -7.800 -5.241 1.00 1.07 C ATOM 904 O ASN A 57 -6.624 -8.807 -5.891 1.00 1.40 O ATOM 905 CB ASN A 57 -9.290 -8.045 -5.931 1.00 1.33 C ATOM 906 CG ASN A 57 -10.717 -7.532 -5.751 1.00 2.44 C ATOM 907 OD1 ASN A 57 -10.963 -6.332 -5.694 1.00 3.67 O ATOM 908 ND2 ASN A 57 -11.679 -8.443 -5.624 1.00 2.91 N ATOM 0 H ASN A 57 -8.545 -6.299 -7.534 1.00 0.95 H new ATOM 0 HA ASN A 57 -8.473 -6.384 -4.766 1.00 1.04 H new ATOM 0 HB2 ASN A 57 -9.166 -8.378 -6.961 1.00 1.33 H new ATOM 0 HB3 ASN A 57 -9.150 -8.919 -5.294 1.00 1.33 H new ATOM 0 HD21 ASN A 57 -12.644 -8.148 -5.476 1.00 2.91 H new ATOM 0 HD22 ASN A 57 -11.451 -9.436 -5.675 1.00 2.91 H new ATOM 915 N LYS A 58 -6.266 -7.436 -4.133 1.00 0.90 N ATOM 916 CA LYS A 58 -5.010 -8.013 -3.662 1.00 0.92 C ATOM 917 C LYS A 58 -3.866 -7.569 -4.574 1.00 0.96 C ATOM 918 O LYS A 58 -3.102 -8.399 -5.064 1.00 1.15 O ATOM 919 CB LYS A 58 -5.067 -9.548 -3.525 1.00 0.94 C ATOM 920 CG LYS A 58 -6.265 -10.038 -2.699 1.00 1.18 C ATOM 921 CD LYS A 58 -6.502 -11.544 -2.885 1.00 1.84 C ATOM 922 CE LYS A 58 -7.476 -11.865 -4.035 1.00 3.71 C ATOM 923 NZ LYS A 58 -6.967 -11.477 -5.371 1.00 5.54 N ATOM 0 H LYS A 58 -6.614 -6.701 -3.517 1.00 0.90 H new ATOM 0 HA LYS A 58 -4.829 -7.637 -2.655 1.00 0.92 H new ATOM 0 HB2 LYS A 58 -5.113 -9.993 -4.519 1.00 0.94 H new ATOM 0 HB3 LYS A 58 -4.146 -9.899 -3.060 1.00 0.94 H new ATOM 0 HG2 LYS A 58 -6.092 -9.824 -1.644 1.00 1.18 H new ATOM 0 HG3 LYS A 58 -7.160 -9.489 -2.993 1.00 1.18 H new ATOM 0 HD2 LYS A 58 -5.548 -12.035 -3.077 1.00 1.84 H new ATOM 0 HD3 LYS A 58 -6.894 -11.961 -1.958 1.00 1.84 H new ATOM 0 HE2 LYS A 58 -7.687 -12.934 -4.033 1.00 3.71 H new ATOM 0 HE3 LYS A 58 -8.421 -11.353 -3.853 1.00 3.71 H new ATOM 0 HZ1 LYS A 58 -7.538 -11.939 -6.108 1.00 5.54 H new ATOM 0 HZ2 LYS A 58 -7.031 -10.445 -5.480 1.00 5.54 H new ATOM 0 HZ3 LYS A 58 -5.975 -11.774 -5.464 1.00 5.54 H new ATOM 937 N CYS A 59 -3.737 -6.254 -4.778 1.00 0.92 N ATOM 938 CA CYS A 59 -2.522 -5.635 -5.260 1.00 1.00 C ATOM 939 C CYS A 59 -1.854 -4.925 -4.096 1.00 1.60 C ATOM 940 O CYS A 59 -1.811 -3.709 -4.093 1.00 3.31 O ATOM 941 CB CYS A 59 -2.814 -4.691 -6.446 1.00 0.83 C ATOM 942 SG CYS A 59 -3.634 -3.064 -6.221 1.00 1.99 S ATOM 0 H CYS A 59 -4.492 -5.589 -4.607 1.00 0.92 H new ATOM 0 HA CYS A 59 -1.838 -6.391 -5.645 1.00 1.00 H new ATOM 0 HB2 CYS A 59 -1.859 -4.496 -6.934 1.00 0.83 H new ATOM 0 HB3 CYS A 59 -3.424 -5.254 -7.152 1.00 0.83 H new ATOM 947 N ASN A 60 -1.290 -5.660 -3.133 1.00 0.94 N ATOM 948 CA ASN A 60 -0.506 -5.085 -2.040 1.00 1.19 C ATOM 949 C ASN A 60 -1.376 -4.911 -0.816 1.00 2.49 C ATOM 950 O ASN A 60 -0.810 -4.910 0.279 1.00 3.21 O ATOM 951 CB ASN A 60 0.270 -3.787 -2.398 1.00 1.33 C ATOM 952 CG ASN A 60 -0.182 -2.477 -1.771 1.00 1.73 C ATOM 953 OD1 ASN A 60 -0.374 -1.488 -2.470 1.00 3.34 O ATOM 954 ND2 ASN A 60 -0.203 -2.400 -0.447 1.00 1.49 N ATOM 0 H ASN A 60 -1.366 -6.676 -3.091 1.00 0.94 H new ATOM 0 HA ASN A 60 0.284 -5.804 -1.823 1.00 1.19 H new ATOM 0 HB2 ASN A 60 1.315 -3.940 -2.129 1.00 1.33 H new ATOM 0 HB3 ASN A 60 0.234 -3.667 -3.481 1.00 1.33 H new ATOM 0 HD21 ASN A 60 -0.382 -1.505 0.009 1.00 1.49 H new ATOM 0 HD22 ASN A 60 -0.041 -3.236 0.115 1.00 1.49 H new TER 961 ASN A 60