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 23 LYS NZ :NH3+ -165:sc= 0.639! (180deg=-1.15!) USER MOD Set 1.2: A 60 ASN : amide:sc= -0.129 K(o=0.51,f=-16!) USER MOD Single : A 1 LEU N :NH3+ 150:sc= 0.127 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -171:sc= 0.0428 (180deg=0.0303) USER MOD Single : A 4 ASN : amide:sc= -0.0594 K(o=-0.059,f=-5.2!) USER MOD Single : A 5 GLN : amide:sc= 0.974 K(o=0.97,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= 1.18 (180deg=0.637) 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+ -159:sc= 1.13 (180deg=0.667) USER MOD Single : A 19 ASN : amide:sc= -0.883 X(o=-0.88,f=-0.7) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 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 180:sc= 0.955 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 168:sc= 1.03 (180deg=0.921) USER MOD Single : A 51 TYR OH : rot 79:sc= 0.673 USER MOD Single : A 52 MET CE :methyl -131:sc= 0 (180deg=-0.00873) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.648 F(o=-1.4,f=-0.65) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.07 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.979 -4.188 -3.473 1.00 0.67 N ATOM 2 CA LEU A 1 -11.509 -4.250 -3.528 1.00 0.54 C ATOM 3 C LEU A 1 -11.019 -4.699 -2.161 1.00 0.50 C ATOM 4 O LEU A 1 -11.654 -4.339 -1.170 1.00 0.56 O ATOM 5 CB LEU A 1 -10.929 -2.873 -3.883 1.00 0.47 C ATOM 6 CG LEU A 1 -9.393 -2.793 -3.813 1.00 0.42 C ATOM 7 CD1 LEU A 1 -8.747 -3.575 -4.960 1.00 0.49 C ATOM 8 CD2 LEU A 1 -8.991 -1.319 -3.902 1.00 0.43 C ATOM 0 H1 LEU A 1 -13.320 -3.454 -4.126 1.00 0.67 H new ATOM 0 H2 LEU A 1 -13.376 -5.109 -3.749 1.00 0.67 H new ATOM 0 H3 LEU A 1 -13.281 -3.957 -2.505 1.00 0.67 H new ATOM 0 HA LEU A 1 -11.184 -4.951 -4.297 1.00 0.54 H new ATOM 0 HB2 LEU A 1 -11.249 -2.606 -4.890 1.00 0.47 H new ATOM 0 HB3 LEU A 1 -11.351 -2.129 -3.207 1.00 0.47 H new ATOM 0 HG LEU A 1 -9.049 -3.233 -2.877 1.00 0.42 H new ATOM 0 HD11 LEU A 1 -7.662 -3.501 -4.885 1.00 0.49 H new ATOM 0 HD12 LEU A 1 -9.044 -4.622 -4.899 1.00 0.49 H new ATOM 0 HD13 LEU A 1 -9.074 -3.160 -5.913 1.00 0.49 H new ATOM 0 HD21 LEU A 1 -7.905 -1.234 -3.855 1.00 0.43 H new ATOM 0 HD22 LEU A 1 -9.347 -0.901 -4.844 1.00 0.43 H new ATOM 0 HD23 LEU A 1 -9.434 -0.770 -3.071 1.00 0.43 H new ATOM 20 N LYS A 2 -9.939 -5.481 -2.115 1.00 0.49 N ATOM 21 CA LYS A 2 -9.253 -5.830 -0.888 1.00 0.51 C ATOM 22 C LYS A 2 -7.759 -5.677 -1.139 1.00 0.58 C ATOM 23 O LYS A 2 -7.286 -6.016 -2.228 1.00 0.61 O ATOM 24 CB LYS A 2 -9.592 -7.268 -0.477 1.00 0.63 C ATOM 25 CG LYS A 2 -11.111 -7.488 -0.478 1.00 1.35 C ATOM 26 CD LYS A 2 -11.509 -8.821 0.153 1.00 1.48 C ATOM 27 CE LYS A 2 -11.079 -10.008 -0.722 1.00 1.46 C ATOM 28 NZ LYS A 2 -11.658 -11.277 -0.235 1.00 2.09 N ATOM 0 H LYS A 2 -9.516 -5.892 -2.947 1.00 0.49 H new ATOM 0 HA LYS A 2 -9.567 -5.177 -0.073 1.00 0.51 H new ATOM 0 HB2 LYS A 2 -9.117 -7.969 -1.163 1.00 0.63 H new ATOM 0 HB3 LYS A 2 -9.190 -7.472 0.516 1.00 0.63 H new ATOM 0 HG2 LYS A 2 -11.593 -6.675 0.064 1.00 1.35 H new ATOM 0 HG3 LYS A 2 -11.480 -7.450 -1.503 1.00 1.35 H new ATOM 0 HD2 LYS A 2 -11.052 -8.909 1.138 1.00 1.48 H new ATOM 0 HD3 LYS A 2 -12.589 -8.848 0.299 1.00 1.48 H new ATOM 0 HE2 LYS A 2 -11.393 -9.835 -1.751 1.00 1.46 H new ATOM 0 HE3 LYS A 2 -9.992 -10.082 -0.728 1.00 1.46 H new ATOM 0 HZ1 LYS A 2 -11.231 -12.074 -0.749 1.00 2.09 H new ATOM 0 HZ2 LYS A 2 -11.466 -11.379 0.782 1.00 2.09 H new ATOM 0 HZ3 LYS A 2 -12.686 -11.273 -0.394 1.00 2.09 H new ATOM 42 N CYS A 3 -7.038 -5.157 -0.146 1.00 0.78 N ATOM 43 CA CYS A 3 -5.600 -4.956 -0.229 1.00 0.91 C ATOM 44 C CYS A 3 -4.938 -5.810 0.832 1.00 0.75 C ATOM 45 O CYS A 3 -5.586 -6.263 1.780 1.00 0.72 O ATOM 46 CB CYS A 3 -5.230 -3.490 -0.011 1.00 1.10 C ATOM 47 SG CYS A 3 -6.029 -2.338 -1.130 1.00 1.70 S ATOM 0 H CYS A 3 -7.443 -4.863 0.743 1.00 0.78 H new ATOM 0 HA CYS A 3 -5.258 -5.241 -1.224 1.00 0.91 H new ATOM 0 HB2 CYS A 3 -5.483 -3.215 1.013 1.00 1.10 H new ATOM 0 HB3 CYS A 3 -4.150 -3.383 -0.113 1.00 1.10 H new ATOM 52 N ASN A 4 -3.634 -6.007 0.659 1.00 0.84 N ATOM 53 CA ASN A 4 -2.808 -6.745 1.594 1.00 0.84 C ATOM 54 C ASN A 4 -2.213 -5.763 2.582 1.00 0.91 C ATOM 55 O ASN A 4 -1.955 -4.613 2.220 1.00 1.15 O ATOM 56 CB ASN A 4 -1.670 -7.459 0.868 1.00 0.94 C ATOM 57 CG ASN A 4 -2.153 -8.306 -0.301 1.00 1.07 C ATOM 58 OD1 ASN A 4 -3.218 -8.909 -0.231 1.00 1.65 O ATOM 59 ND2 ASN A 4 -1.389 -8.325 -1.389 1.00 1.05 N ATOM 0 H ASN A 4 -3.120 -5.652 -0.147 1.00 0.84 H new ATOM 0 HA ASN A 4 -3.422 -7.490 2.100 1.00 0.84 H new ATOM 0 HB2 ASN A 4 -0.957 -6.719 0.504 1.00 0.94 H new ATOM 0 HB3 ASN A 4 -1.137 -8.095 1.575 1.00 0.94 H new ATOM 0 HD21 ASN A 4 -1.682 -8.856 -2.209 1.00 1.05 H new ATOM 0 HD22 ASN A 4 -0.510 -7.808 -1.404 1.00 1.05 H new ATOM 66 N GLN A 5 -1.955 -6.225 3.805 1.00 1.01 N ATOM 67 CA GLN A 5 -1.156 -5.471 4.753 1.00 1.19 C ATOM 68 C GLN A 5 -0.166 -6.406 5.418 1.00 1.10 C ATOM 69 O GLN A 5 -0.510 -7.547 5.713 1.00 1.89 O ATOM 70 CB GLN A 5 -2.031 -4.811 5.819 1.00 2.06 C ATOM 71 CG GLN A 5 -3.398 -4.405 5.262 1.00 2.67 C ATOM 72 CD GLN A 5 -4.177 -3.588 6.276 1.00 3.52 C ATOM 73 OE1 GLN A 5 -5.177 -4.040 6.825 1.00 4.05 O ATOM 74 NE2 GLN A 5 -3.725 -2.363 6.519 1.00 4.55 N ATOM 0 H GLN A 5 -2.292 -7.121 4.157 1.00 1.01 H new ATOM 0 HA GLN A 5 -0.631 -4.683 4.213 1.00 1.19 H new ATOM 0 HB2 GLN A 5 -2.168 -5.499 6.653 1.00 2.06 H new ATOM 0 HB3 GLN A 5 -1.523 -3.931 6.212 1.00 2.06 H new ATOM 0 HG2 GLN A 5 -3.265 -3.826 4.348 1.00 2.67 H new ATOM 0 HG3 GLN A 5 -3.965 -5.297 4.995 1.00 2.67 H new ATOM 0 HE21 GLN A 5 -2.890 -2.024 6.042 1.00 4.55 H new ATOM 0 HE22 GLN A 5 -4.213 -1.762 7.183 1.00 4.55 H new ATOM 83 N LEU A 6 1.037 -5.890 5.682 1.00 1.14 N ATOM 84 CA LEU A 6 2.059 -6.599 6.423 1.00 1.48 C ATOM 85 C LEU A 6 2.395 -7.947 5.778 1.00 1.50 C ATOM 86 O LEU A 6 2.066 -8.226 4.624 1.00 1.89 O ATOM 87 CB LEU A 6 1.633 -6.700 7.900 1.00 2.22 C ATOM 88 CG LEU A 6 1.267 -5.338 8.510 1.00 1.97 C ATOM 89 CD1 LEU A 6 0.907 -5.536 9.984 1.00 2.91 C ATOM 90 CD2 LEU A 6 2.416 -4.330 8.374 1.00 1.79 C ATOM 0 H LEU A 6 1.322 -4.958 5.380 1.00 1.14 H new ATOM 0 HA LEU A 6 2.994 -6.040 6.391 1.00 1.48 H new ATOM 0 HB2 LEU A 6 0.778 -7.371 7.981 1.00 2.22 H new ATOM 0 HB3 LEU A 6 2.443 -7.145 8.477 1.00 2.22 H new ATOM 0 HG LEU A 6 0.414 -4.931 7.968 1.00 1.97 H new ATOM 0 HD11 LEU A 6 0.645 -4.575 10.427 1.00 2.91 H new ATOM 0 HD12 LEU A 6 0.058 -6.215 10.063 1.00 2.91 H new ATOM 0 HD13 LEU A 6 1.761 -5.959 10.513 1.00 2.91 H new ATOM 0 HD21 LEU A 6 2.120 -3.379 8.817 1.00 1.79 H new ATOM 0 HD22 LEU A 6 3.298 -4.711 8.889 1.00 1.79 H new ATOM 0 HD23 LEU A 6 2.648 -4.183 7.319 1.00 1.79 H new ATOM 102 N ILE A 7 3.150 -8.758 6.505 1.00 1.55 N ATOM 103 CA ILE A 7 3.645 -10.039 6.042 1.00 1.84 C ATOM 104 C ILE A 7 2.549 -11.090 5.831 1.00 1.89 C ATOM 105 O ILE A 7 2.553 -11.780 4.812 1.00 2.15 O ATOM 106 CB ILE A 7 4.859 -10.526 6.877 1.00 2.26 C ATOM 107 CG1 ILE A 7 4.623 -11.895 7.552 1.00 4.26 C ATOM 108 CG2 ILE A 7 5.348 -9.476 7.895 1.00 2.90 C ATOM 109 CD1 ILE A 7 5.861 -12.433 8.262 1.00 4.86 C ATOM 0 H ILE A 7 3.441 -8.534 7.457 1.00 1.55 H new ATOM 0 HA ILE A 7 4.029 -9.877 5.035 1.00 1.84 H new ATOM 0 HB ILE A 7 5.661 -10.667 6.152 1.00 2.26 H new ATOM 0 HG12 ILE A 7 3.810 -11.803 8.272 1.00 4.26 H new ATOM 0 HG13 ILE A 7 4.302 -12.614 6.799 1.00 4.26 H new ATOM 0 HG21 ILE A 7 6.198 -9.874 8.449 1.00 2.90 H new ATOM 0 HG22 ILE A 7 5.650 -8.571 7.368 1.00 2.90 H new ATOM 0 HG23 ILE A 7 4.542 -9.239 8.589 1.00 2.90 H new ATOM 0 HD11 ILE A 7 5.630 -13.397 8.716 1.00 4.86 H new ATOM 0 HD12 ILE A 7 6.669 -12.555 7.541 1.00 4.86 H new ATOM 0 HD13 ILE A 7 6.169 -11.732 9.037 1.00 4.86 H new ATOM 121 N PRO A 8 1.663 -11.277 6.818 1.00 1.83 N ATOM 122 CA PRO A 8 0.755 -12.396 6.869 1.00 2.02 C ATOM 123 C PRO A 8 -0.350 -12.250 5.821 1.00 1.85 C ATOM 124 O PRO A 8 -0.505 -11.187 5.219 1.00 1.74 O ATOM 125 CB PRO A 8 0.271 -12.464 8.321 1.00 2.21 C ATOM 126 CG PRO A 8 0.573 -11.102 8.941 1.00 2.07 C ATOM 127 CD PRO A 8 1.510 -10.410 7.961 1.00 1.79 C ATOM 0 HA PRO A 8 1.224 -13.345 6.608 1.00 2.02 H new ATOM 0 HB2 PRO A 8 -0.796 -12.682 8.365 1.00 2.21 H new ATOM 0 HB3 PRO A 8 0.782 -13.259 8.864 1.00 2.21 H new ATOM 0 HG2 PRO A 8 -0.340 -10.525 9.085 1.00 2.07 H new ATOM 0 HG3 PRO A 8 1.039 -11.211 9.920 1.00 2.07 H new ATOM 0 HD2 PRO A 8 1.103 -9.445 7.658 1.00 1.79 H new ATOM 0 HD3 PRO A 8 2.476 -10.216 8.427 1.00 1.79 H new ATOM 135 N PRO A 9 -1.082 -13.340 5.543 1.00 1.94 N ATOM 136 CA PRO A 9 -1.836 -13.473 4.314 1.00 1.90 C ATOM 137 C PRO A 9 -3.041 -12.561 4.370 1.00 1.95 C ATOM 138 O PRO A 9 -3.192 -11.717 3.493 1.00 3.04 O ATOM 139 CB PRO A 9 -2.201 -14.951 4.187 1.00 2.10 C ATOM 140 CG PRO A 9 -2.008 -15.546 5.584 1.00 2.37 C ATOM 141 CD PRO A 9 -1.190 -14.525 6.375 1.00 2.35 C ATOM 0 HA PRO A 9 -1.270 -13.173 3.432 1.00 1.90 H new ATOM 0 HB2 PRO A 9 -3.230 -15.073 3.848 1.00 2.10 H new ATOM 0 HB3 PRO A 9 -1.564 -15.450 3.457 1.00 2.10 H new ATOM 0 HG2 PRO A 9 -2.969 -15.731 6.064 1.00 2.37 H new ATOM 0 HG3 PRO A 9 -1.489 -16.503 5.531 1.00 2.37 H new ATOM 0 HD2 PRO A 9 -1.676 -14.290 7.322 1.00 2.35 H new ATOM 0 HD3 PRO A 9 -0.203 -14.921 6.613 1.00 2.35 H new ATOM 149 N PHE A 10 -3.831 -12.702 5.443 1.00 2.08 N ATOM 150 CA PHE A 10 -4.630 -11.638 6.029 1.00 1.63 C ATOM 151 C PHE A 10 -5.575 -11.022 5.022 1.00 1.82 C ATOM 152 O PHE A 10 -6.752 -11.377 5.011 1.00 3.34 O ATOM 153 CB PHE A 10 -3.715 -10.567 6.658 1.00 1.93 C ATOM 154 CG PHE A 10 -3.337 -10.784 8.108 1.00 1.73 C ATOM 155 CD1 PHE A 10 -3.349 -12.070 8.682 1.00 2.76 C ATOM 156 CD2 PHE A 10 -3.048 -9.665 8.911 1.00 2.30 C ATOM 157 CE1 PHE A 10 -3.043 -12.238 10.041 1.00 3.13 C ATOM 158 CE2 PHE A 10 -2.757 -9.833 10.275 1.00 2.80 C ATOM 159 CZ PHE A 10 -2.742 -11.121 10.838 1.00 2.77 C ATOM 0 H PHE A 10 -3.929 -13.590 5.936 1.00 2.08 H new ATOM 0 HA PHE A 10 -5.245 -12.077 6.814 1.00 1.63 H new ATOM 0 HB2 PHE A 10 -2.799 -10.509 6.069 1.00 1.93 H new ATOM 0 HB3 PHE A 10 -4.210 -9.600 6.573 1.00 1.93 H new ATOM 0 HD1 PHE A 10 -3.594 -12.929 8.075 1.00 2.76 H new ATOM 0 HD2 PHE A 10 -3.050 -8.676 8.478 1.00 2.30 H new ATOM 0 HE1 PHE A 10 -3.039 -13.227 10.475 1.00 3.13 H new ATOM 0 HE2 PHE A 10 -2.545 -8.972 10.892 1.00 2.80 H new ATOM 0 HZ PHE A 10 -2.499 -11.252 11.882 1.00 2.77 H new ATOM 169 N TRP A 11 -5.035 -10.078 4.244 1.00 1.07 N ATOM 170 CA TRP A 11 -5.727 -9.079 3.467 1.00 0.85 C ATOM 171 C TRP A 11 -6.800 -8.408 4.326 1.00 0.94 C ATOM 172 O TRP A 11 -7.028 -8.768 5.480 1.00 1.39 O ATOM 173 CB TRP A 11 -6.203 -9.676 2.128 1.00 0.99 C ATOM 174 CG TRP A 11 -6.990 -10.951 2.214 1.00 1.14 C ATOM 175 CD1 TRP A 11 -6.484 -12.207 2.160 1.00 1.43 C ATOM 176 CD2 TRP A 11 -8.394 -11.106 2.572 1.00 1.06 C ATOM 177 NE1 TRP A 11 -7.482 -13.122 2.430 1.00 1.50 N ATOM 178 CE2 TRP A 11 -8.681 -12.495 2.708 1.00 1.30 C ATOM 179 CE3 TRP A 11 -9.439 -10.202 2.849 1.00 1.00 C ATOM 180 CZ2 TRP A 11 -9.952 -12.962 3.079 1.00 1.42 C ATOM 181 CZ3 TRP A 11 -10.712 -10.657 3.234 1.00 1.23 C ATOM 182 CH2 TRP A 11 -10.975 -12.033 3.332 1.00 1.40 C ATOM 0 H TRP A 11 -4.023 -9.998 4.143 1.00 1.07 H new ATOM 0 HA TRP A 11 -5.058 -8.270 3.175 1.00 0.85 H new ATOM 0 HB2 TRP A 11 -6.813 -8.930 1.618 1.00 0.99 H new ATOM 0 HB3 TRP A 11 -5.329 -9.855 1.502 1.00 0.99 H new ATOM 0 HD1 TRP A 11 -5.456 -12.455 1.939 1.00 1.43 H new ATOM 0 HE1 TRP A 11 -7.351 -14.133 2.425 1.00 1.50 H new ATOM 0 HE3 TRP A 11 -9.259 -9.141 2.764 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 -10.141 -14.022 3.169 1.00 1.42 H new ATOM 0 HZ3 TRP A 11 -11.492 -9.944 3.456 1.00 1.23 H new ATOM 0 HH2 TRP A 11 -11.963 -12.377 3.602 1.00 1.40 H new ATOM 192 N LYS A 12 -7.438 -7.367 3.813 1.00 0.81 N ATOM 193 CA LYS A 12 -8.530 -6.779 4.541 1.00 0.99 C ATOM 194 C LYS A 12 -9.363 -5.981 3.556 1.00 0.79 C ATOM 195 O LYS A 12 -8.831 -5.334 2.651 1.00 0.81 O ATOM 196 CB LYS A 12 -7.987 -5.926 5.694 1.00 1.42 C ATOM 197 CG LYS A 12 -9.108 -5.609 6.681 1.00 2.23 C ATOM 198 CD LYS A 12 -8.621 -4.604 7.730 1.00 2.62 C ATOM 199 CE LYS A 12 -8.638 -3.169 7.184 1.00 3.80 C ATOM 200 NZ LYS A 12 -10.011 -2.711 6.877 1.00 5.62 N ATOM 0 H LYS A 12 -7.220 -6.928 2.919 1.00 0.81 H new ATOM 0 HA LYS A 12 -9.166 -7.538 4.996 1.00 0.99 H new ATOM 0 HB2 LYS A 12 -7.183 -6.457 6.203 1.00 1.42 H new ATOM 0 HB3 LYS A 12 -7.562 -5.001 5.304 1.00 1.42 H new ATOM 0 HG2 LYS A 12 -9.967 -5.202 6.148 1.00 2.23 H new ATOM 0 HG3 LYS A 12 -9.441 -6.524 7.171 1.00 2.23 H new ATOM 0 HD2 LYS A 12 -9.254 -4.665 8.615 1.00 2.62 H new ATOM 0 HD3 LYS A 12 -7.610 -4.864 8.042 1.00 2.62 H new ATOM 0 HE2 LYS A 12 -8.186 -2.498 7.914 1.00 3.80 H new ATOM 0 HE3 LYS A 12 -8.028 -3.117 6.282 1.00 3.80 H new ATOM 0 HZ1 LYS A 12 -10.030 -1.672 6.841 1.00 5.62 H new ATOM 0 HZ2 LYS A 12 -10.307 -3.095 5.957 1.00 5.62 H new ATOM 0 HZ3 LYS A 12 -10.662 -3.044 7.617 1.00 5.62 H new ATOM 214 N THR A 13 -10.678 -6.060 3.732 1.00 0.83 N ATOM 215 CA THR A 13 -11.617 -5.293 2.950 1.00 0.77 C ATOM 216 C THR A 13 -11.531 -3.827 3.373 1.00 0.84 C ATOM 217 O THR A 13 -11.178 -3.511 4.521 1.00 1.03 O ATOM 218 CB THR A 13 -13.009 -5.907 3.128 1.00 0.94 C ATOM 219 OG1 THR A 13 -12.895 -7.302 2.914 1.00 1.02 O ATOM 220 CG2 THR A 13 -14.017 -5.330 2.131 1.00 0.99 C ATOM 0 H THR A 13 -11.116 -6.664 4.428 1.00 0.83 H new ATOM 0 HA THR A 13 -11.387 -5.324 1.885 1.00 0.77 H new ATOM 0 HB THR A 13 -13.370 -5.680 4.131 1.00 0.94 H new ATOM 0 HG1 THR A 13 -13.773 -7.723 3.024 1.00 1.02 H new ATOM 0 HG21 THR A 13 -14.991 -5.792 2.291 1.00 0.99 H new ATOM 0 HG22 THR A 13 -14.097 -4.253 2.277 1.00 0.99 H new ATOM 0 HG23 THR A 13 -13.681 -5.534 1.114 1.00 0.99 H new ATOM 228 N CYS A 14 -11.799 -2.938 2.417 1.00 0.96 N ATOM 229 CA CYS A 14 -11.593 -1.510 2.574 1.00 0.99 C ATOM 230 C CYS A 14 -12.929 -0.786 2.604 1.00 0.92 C ATOM 231 O CYS A 14 -13.854 -1.202 1.906 1.00 0.95 O ATOM 232 CB CYS A 14 -10.729 -0.973 1.446 1.00 1.01 C ATOM 233 SG CYS A 14 -9.198 -1.880 1.249 1.00 1.26 S ATOM 0 H CYS A 14 -12.169 -3.199 1.503 1.00 0.96 H new ATOM 0 HA CYS A 14 -11.079 -1.335 3.519 1.00 0.99 H new ATOM 0 HB2 CYS A 14 -11.292 -1.013 0.513 1.00 1.01 H new ATOM 0 HB3 CYS A 14 -10.502 0.076 1.637 1.00 1.01 H new ATOM 238 N PRO A 15 -13.051 0.278 3.411 1.00 0.97 N ATOM 239 CA PRO A 15 -14.299 0.998 3.531 1.00 1.07 C ATOM 240 C PRO A 15 -14.552 1.831 2.273 1.00 0.92 C ATOM 241 O PRO A 15 -13.624 2.371 1.667 1.00 0.87 O ATOM 242 CB PRO A 15 -14.174 1.844 4.799 1.00 1.27 C ATOM 243 CG PRO A 15 -12.676 1.933 5.100 1.00 1.22 C ATOM 244 CD PRO A 15 -12.016 0.839 4.265 1.00 1.05 C ATOM 0 HA PRO A 15 -15.160 0.335 3.615 1.00 1.07 H new ATOM 0 HB2 PRO A 15 -14.602 2.835 4.650 1.00 1.27 H new ATOM 0 HB3 PRO A 15 -14.712 1.386 5.629 1.00 1.27 H new ATOM 0 HG2 PRO A 15 -12.283 2.915 4.838 1.00 1.22 H new ATOM 0 HG3 PRO A 15 -12.481 1.785 6.162 1.00 1.22 H new ATOM 0 HD2 PRO A 15 -11.201 1.248 3.667 1.00 1.05 H new ATOM 0 HD3 PRO A 15 -11.586 0.070 4.907 1.00 1.05 H new ATOM 252 N LYS A 16 -15.824 1.930 1.877 1.00 1.04 N ATOM 253 CA LYS A 16 -16.229 2.746 0.746 1.00 1.08 C ATOM 254 C LYS A 16 -15.868 4.201 1.045 1.00 1.13 C ATOM 255 O LYS A 16 -16.460 4.814 1.930 1.00 1.60 O ATOM 256 CB LYS A 16 -17.724 2.560 0.477 1.00 1.40 C ATOM 257 CG LYS A 16 -18.154 3.364 -0.757 1.00 1.55 C ATOM 258 CD LYS A 16 -19.639 3.145 -1.085 1.00 2.39 C ATOM 259 CE LYS A 16 -19.834 2.205 -2.281 1.00 3.12 C ATOM 260 NZ LYS A 16 -19.365 0.835 -1.996 1.00 4.02 N ATOM 0 H LYS A 16 -16.595 1.445 2.335 1.00 1.04 H new ATOM 0 HA LYS A 16 -15.705 2.442 -0.160 1.00 1.08 H new ATOM 0 HB2 LYS A 16 -17.943 1.503 0.324 1.00 1.40 H new ATOM 0 HB3 LYS A 16 -18.298 2.882 1.346 1.00 1.40 H new ATOM 0 HG2 LYS A 16 -17.972 4.424 -0.583 1.00 1.55 H new ATOM 0 HG3 LYS A 16 -17.545 3.072 -1.613 1.00 1.55 H new ATOM 0 HD2 LYS A 16 -20.145 2.731 -0.213 1.00 2.39 H new ATOM 0 HD3 LYS A 16 -20.108 4.105 -1.299 1.00 2.39 H new ATOM 0 HE2 LYS A 16 -20.890 2.177 -2.550 1.00 3.12 H new ATOM 0 HE3 LYS A 16 -19.295 2.600 -3.143 1.00 3.12 H new ATOM 0 HZ1 LYS A 16 -19.517 0.235 -2.832 1.00 4.02 H new ATOM 0 HZ2 LYS A 16 -18.351 0.856 -1.764 1.00 4.02 H new ATOM 0 HZ3 LYS A 16 -19.896 0.447 -1.191 1.00 4.02 H new ATOM 274 N GLY A 17 -14.877 4.726 0.327 1.00 1.05 N ATOM 275 CA GLY A 17 -14.218 5.968 0.673 1.00 1.32 C ATOM 276 C GLY A 17 -12.716 5.844 0.449 1.00 0.96 C ATOM 277 O GLY A 17 -12.051 6.848 0.228 1.00 1.29 O ATOM 0 H GLY A 17 -14.511 4.290 -0.519 1.00 1.05 H new ATOM 0 HA2 GLY A 17 -14.618 6.782 0.068 1.00 1.32 H new ATOM 0 HA3 GLY A 17 -14.419 6.217 1.715 1.00 1.32 H new ATOM 281 N LYS A 18 -12.176 4.620 0.501 1.00 0.61 N ATOM 282 CA LYS A 18 -10.780 4.387 0.183 1.00 0.49 C ATOM 283 C LYS A 18 -10.632 3.068 -0.557 1.00 0.50 C ATOM 284 O LYS A 18 -11.017 2.021 -0.039 1.00 0.94 O ATOM 285 CB LYS A 18 -9.949 4.439 1.463 1.00 0.92 C ATOM 286 CG LYS A 18 -10.267 3.345 2.486 1.00 1.56 C ATOM 287 CD LYS A 18 -9.411 3.509 3.747 1.00 1.12 C ATOM 288 CE LYS A 18 -7.976 3.046 3.529 1.00 2.64 C ATOM 289 NZ LYS A 18 -6.960 3.883 4.197 1.00 2.70 N ATOM 0 H LYS A 18 -12.694 3.781 0.762 1.00 0.61 H new ATOM 0 HA LYS A 18 -10.408 5.169 -0.479 1.00 0.49 H new ATOM 0 HB2 LYS A 18 -8.894 4.371 1.197 1.00 0.92 H new ATOM 0 HB3 LYS A 18 -10.096 5.411 1.935 1.00 0.92 H new ATOM 0 HG2 LYS A 18 -11.323 3.386 2.751 1.00 1.56 H new ATOM 0 HG3 LYS A 18 -10.087 2.365 2.044 1.00 1.56 H new ATOM 0 HD2 LYS A 18 -9.412 4.556 4.052 1.00 1.12 H new ATOM 0 HD3 LYS A 18 -9.855 2.939 4.563 1.00 1.12 H new ATOM 0 HE2 LYS A 18 -7.879 2.021 3.888 1.00 2.64 H new ATOM 0 HE3 LYS A 18 -7.770 3.030 2.459 1.00 2.64 H new ATOM 0 HZ1 LYS A 18 -6.038 3.743 3.737 1.00 2.70 H new ATOM 0 HZ2 LYS A 18 -7.234 4.884 4.126 1.00 2.70 H new ATOM 0 HZ3 LYS A 18 -6.892 3.613 5.199 1.00 2.70 H new ATOM 303 N ASN A 19 -10.092 3.104 -1.776 1.00 0.49 N ATOM 304 CA ASN A 19 -9.962 1.913 -2.601 1.00 0.44 C ATOM 305 C ASN A 19 -8.727 2.020 -3.486 1.00 0.43 C ATOM 306 O ASN A 19 -8.755 1.551 -4.620 1.00 0.53 O ATOM 307 CB ASN A 19 -11.226 1.660 -3.447 1.00 0.52 C ATOM 308 CG ASN A 19 -12.522 1.844 -2.662 1.00 0.74 C ATOM 309 OD1 ASN A 19 -13.188 2.869 -2.754 1.00 1.81 O ATOM 310 ND2 ASN A 19 -12.867 0.872 -1.823 1.00 1.79 N ATOM 0 H ASN A 19 -9.736 3.955 -2.212 1.00 0.49 H new ATOM 0 HA ASN A 19 -9.846 1.057 -1.937 1.00 0.44 H new ATOM 0 HB2 ASN A 19 -11.226 2.339 -4.300 1.00 0.52 H new ATOM 0 HB3 ASN A 19 -11.191 0.646 -3.846 1.00 0.52 H new ATOM 0 HD21 ASN A 19 -13.699 0.972 -1.241 1.00 1.79 H new ATOM 0 HD22 ASN A 19 -12.300 0.027 -1.761 1.00 1.79 H new ATOM 317 N LEU A 20 -7.638 2.605 -2.975 1.00 0.40 N ATOM 318 CA LEU A 20 -6.352 2.512 -3.648 1.00 0.46 C ATOM 319 C LEU A 20 -5.380 1.694 -2.833 1.00 0.75 C ATOM 320 O LEU A 20 -5.133 2.046 -1.690 1.00 1.44 O ATOM 321 CB LEU A 20 -5.783 3.901 -3.900 1.00 0.53 C ATOM 322 CG LEU A 20 -6.389 4.518 -5.167 1.00 0.52 C ATOM 323 CD1 LEU A 20 -5.661 5.815 -5.507 1.00 0.79 C ATOM 324 CD2 LEU A 20 -6.298 3.582 -6.364 1.00 0.46 C ATOM 0 H LEU A 20 -7.627 3.141 -2.107 1.00 0.40 H new ATOM 0 HA LEU A 20 -6.505 2.015 -4.606 1.00 0.46 H new ATOM 0 HB2 LEU A 20 -5.988 4.543 -3.044 1.00 0.53 H new ATOM 0 HB3 LEU A 20 -4.699 3.842 -4.002 1.00 0.53 H new ATOM 0 HG LEU A 20 -7.442 4.707 -4.960 1.00 0.52 H new ATOM 0 HD11 LEU A 20 -6.094 6.250 -6.408 1.00 0.79 H new ATOM 0 HD12 LEU A 20 -5.763 6.517 -4.679 1.00 0.79 H new ATOM 0 HD13 LEU A 20 -4.605 5.606 -5.677 1.00 0.79 H new ATOM 0 HD21 LEU A 20 -6.740 4.063 -7.237 1.00 0.46 H new ATOM 0 HD22 LEU A 20 -5.252 3.352 -6.567 1.00 0.46 H new ATOM 0 HD23 LEU A 20 -6.837 2.660 -6.146 1.00 0.46 H new ATOM 336 N CYS A 21 -4.817 0.624 -3.398 1.00 0.38 N ATOM 337 CA CYS A 21 -3.904 -0.221 -2.648 1.00 0.41 C ATOM 338 C CYS A 21 -2.536 0.423 -2.802 1.00 0.39 C ATOM 339 O CYS A 21 -2.043 0.527 -3.925 1.00 0.48 O ATOM 340 CB CYS A 21 -3.899 -1.678 -3.136 1.00 0.59 C ATOM 341 SG CYS A 21 -5.427 -2.629 -3.070 1.00 0.73 S ATOM 0 H CYS A 21 -4.978 0.330 -4.361 1.00 0.38 H new ATOM 0 HA CYS A 21 -4.211 -0.285 -1.604 1.00 0.41 H new ATOM 0 HB2 CYS A 21 -3.557 -1.677 -4.171 1.00 0.59 H new ATOM 0 HB3 CYS A 21 -3.151 -2.217 -2.554 1.00 0.59 H new ATOM 346 N TYR A 22 -1.959 0.903 -1.698 1.00 0.38 N ATOM 347 CA TYR A 22 -0.650 1.539 -1.677 1.00 0.35 C ATOM 348 C TYR A 22 0.380 0.717 -0.911 1.00 0.39 C ATOM 349 O TYR A 22 0.042 0.010 0.040 1.00 0.47 O ATOM 350 CB TYR A 22 -0.747 2.938 -1.059 1.00 0.36 C ATOM 351 CG TYR A 22 -0.712 2.954 0.463 1.00 0.40 C ATOM 352 CD1 TYR A 22 -1.915 2.765 1.174 1.00 2.17 C ATOM 353 CD2 TYR A 22 0.502 3.009 1.166 1.00 1.94 C ATOM 354 CE1 TYR A 22 -1.904 2.672 2.577 1.00 2.17 C ATOM 355 CE2 TYR A 22 0.507 2.947 2.569 1.00 1.96 C ATOM 356 CZ TYR A 22 -0.695 2.787 3.275 1.00 0.54 C ATOM 357 OH TYR A 22 -0.690 2.794 4.638 1.00 0.64 O ATOM 0 H TYR A 22 -2.401 0.857 -0.780 1.00 0.38 H new ATOM 0 HA TYR A 22 -0.317 1.613 -2.712 1.00 0.35 H new ATOM 0 HB2 TYR A 22 0.075 3.547 -1.436 1.00 0.36 H new ATOM 0 HB3 TYR A 22 -1.672 3.407 -1.395 1.00 0.36 H new ATOM 0 HD1 TYR A 22 -2.850 2.691 0.638 1.00 2.17 H new ATOM 0 HD2 TYR A 22 1.434 3.099 0.627 1.00 1.94 H new ATOM 0 HE1 TYR A 22 -2.826 2.512 3.116 1.00 2.17 H new ATOM 0 HE2 TYR A 22 1.440 3.023 3.107 1.00 1.96 H new ATOM 0 HH TYR A 22 0.231 2.880 4.961 1.00 0.64 H new ATOM 367 N LYS A 23 1.653 0.889 -1.269 1.00 0.42 N ATOM 368 CA LYS A 23 2.771 0.268 -0.581 1.00 0.51 C ATOM 369 C LYS A 23 3.794 1.342 -0.226 1.00 0.48 C ATOM 370 O LYS A 23 4.486 1.844 -1.111 1.00 0.61 O ATOM 371 CB LYS A 23 3.371 -0.821 -1.477 1.00 0.71 C ATOM 372 CG LYS A 23 4.493 -1.566 -0.744 1.00 1.17 C ATOM 373 CD LYS A 23 5.244 -2.501 -1.698 1.00 1.05 C ATOM 374 CE LYS A 23 5.168 -3.957 -1.226 1.00 2.40 C ATOM 375 NZ LYS A 23 3.796 -4.496 -1.316 1.00 3.41 N ATOM 0 H LYS A 23 1.934 1.473 -2.057 1.00 0.42 H new ATOM 0 HA LYS A 23 2.443 -0.204 0.345 1.00 0.51 H new ATOM 0 HB2 LYS A 23 2.593 -1.525 -1.774 1.00 0.71 H new ATOM 0 HB3 LYS A 23 3.761 -0.373 -2.391 1.00 0.71 H new ATOM 0 HG2 LYS A 23 5.189 -0.848 -0.310 1.00 1.17 H new ATOM 0 HG3 LYS A 23 4.074 -2.142 0.081 1.00 1.17 H new ATOM 0 HD2 LYS A 23 4.821 -2.419 -2.699 1.00 1.05 H new ATOM 0 HD3 LYS A 23 6.287 -2.193 -1.766 1.00 1.05 H new ATOM 0 HE2 LYS A 23 5.838 -4.569 -1.829 1.00 2.40 H new ATOM 0 HE3 LYS A 23 5.517 -4.023 -0.195 1.00 2.40 H new ATOM 0 HZ1 LYS A 23 3.731 -5.374 -0.763 1.00 3.41 H new ATOM 0 HZ2 LYS A 23 3.123 -3.798 -0.938 1.00 3.41 H new ATOM 0 HZ3 LYS A 23 3.566 -4.695 -2.310 1.00 3.41 H new ATOM 389 N MET A 24 3.908 1.667 1.065 1.00 0.51 N ATOM 390 CA MET A 24 4.933 2.561 1.568 1.00 0.47 C ATOM 391 C MET A 24 6.212 1.763 1.803 1.00 0.50 C ATOM 392 O MET A 24 6.248 0.864 2.648 1.00 0.63 O ATOM 393 CB MET A 24 4.458 3.174 2.883 1.00 0.50 C ATOM 394 CG MET A 24 5.474 4.153 3.464 1.00 0.57 C ATOM 395 SD MET A 24 4.884 4.918 4.988 1.00 0.93 S ATOM 396 CE MET A 24 6.411 5.674 5.565 1.00 1.69 C ATOM 0 H MET A 24 3.283 1.310 1.788 1.00 0.51 H new ATOM 0 HA MET A 24 5.127 3.356 0.848 1.00 0.47 H new ATOM 0 HB2 MET A 24 3.511 3.690 2.720 1.00 0.50 H new ATOM 0 HB3 MET A 24 4.268 2.379 3.605 1.00 0.50 H new ATOM 0 HG2 MET A 24 6.410 3.630 3.660 1.00 0.57 H new ATOM 0 HG3 MET A 24 5.690 4.929 2.730 1.00 0.57 H new ATOM 0 HE1 MET A 24 6.227 6.194 6.505 1.00 1.69 H new ATOM 0 HE2 MET A 24 7.164 4.901 5.719 1.00 1.69 H new ATOM 0 HE3 MET A 24 6.768 6.386 4.821 1.00 1.69 H new ATOM 406 N THR A 25 7.262 2.123 1.071 1.00 0.62 N ATOM 407 CA THR A 25 8.581 1.528 1.177 1.00 0.65 C ATOM 408 C THR A 25 9.633 2.638 1.071 1.00 0.54 C ATOM 409 O THR A 25 9.298 3.819 1.133 1.00 0.55 O ATOM 410 CB THR A 25 8.729 0.431 0.100 1.00 0.79 C ATOM 411 OG1 THR A 25 7.576 0.284 -0.714 1.00 1.19 O ATOM 412 CG2 THR A 25 9.001 -0.917 0.769 1.00 1.29 C ATOM 0 H THR A 25 7.212 2.860 0.367 1.00 0.62 H new ATOM 0 HA THR A 25 8.727 1.041 2.141 1.00 0.65 H new ATOM 0 HB THR A 25 9.557 0.743 -0.536 1.00 0.79 H new ATOM 0 HG1 THR A 25 7.731 -0.422 -1.376 1.00 1.19 H new ATOM 0 HG21 THR A 25 9.105 -1.688 0.005 1.00 1.29 H new ATOM 0 HG22 THR A 25 9.921 -0.856 1.350 1.00 1.29 H new ATOM 0 HG23 THR A 25 8.171 -1.170 1.429 1.00 1.29 H new ATOM 420 N MET A 26 10.905 2.276 0.898 1.00 0.75 N ATOM 421 CA MET A 26 11.983 3.221 0.643 1.00 0.97 C ATOM 422 C MET A 26 12.533 2.984 -0.750 1.00 1.02 C ATOM 423 O MET A 26 12.429 1.880 -1.289 1.00 0.99 O ATOM 424 CB MET A 26 13.102 3.017 1.653 1.00 1.12 C ATOM 425 CG MET A 26 12.583 3.142 3.085 1.00 1.34 C ATOM 426 SD MET A 26 13.891 3.146 4.328 1.00 2.78 S ATOM 427 CE MET A 26 14.400 4.875 4.222 1.00 4.45 C ATOM 0 H MET A 26 11.215 1.305 0.932 1.00 0.75 H new ATOM 0 HA MET A 26 11.596 4.236 0.729 1.00 0.97 H new ATOM 0 HB2 MET A 26 13.550 2.033 1.510 1.00 1.12 H new ATOM 0 HB3 MET A 26 13.888 3.753 1.483 1.00 1.12 H new ATOM 0 HG2 MET A 26 12.005 4.062 3.174 1.00 1.34 H new ATOM 0 HG3 MET A 26 11.901 2.316 3.289 1.00 1.34 H new ATOM 0 HE1 MET A 26 15.209 5.060 4.929 1.00 4.45 H new ATOM 0 HE2 MET A 26 14.745 5.091 3.211 1.00 4.45 H new ATOM 0 HE3 MET A 26 13.554 5.519 4.463 1.00 4.45 H new ATOM 437 N ARG A 27 13.025 4.032 -1.406 1.00 1.35 N ATOM 438 CA ARG A 27 13.855 3.884 -2.578 1.00 1.53 C ATOM 439 C ARG A 27 15.261 3.483 -2.152 1.00 1.41 C ATOM 440 O ARG A 27 15.965 2.778 -2.864 1.00 1.40 O ATOM 441 CB ARG A 27 13.821 5.206 -3.358 1.00 1.98 C ATOM 442 CG ARG A 27 14.623 6.335 -2.695 1.00 1.19 C ATOM 443 CD ARG A 27 14.491 7.652 -3.468 1.00 2.17 C ATOM 444 NE ARG A 27 15.731 8.435 -3.344 1.00 2.44 N ATOM 445 CZ ARG A 27 16.105 9.414 -4.180 1.00 3.80 C ATOM 446 NH1 ARG A 27 15.200 9.954 -5.001 1.00 5.20 N ATOM 447 NH2 ARG A 27 17.373 9.840 -4.192 1.00 4.40 N ATOM 0 H ARG A 27 12.855 5.000 -1.134 1.00 1.35 H new ATOM 0 HA ARG A 27 13.488 3.096 -3.235 1.00 1.53 H new ATOM 0 HB2 ARG A 27 14.212 5.036 -4.361 1.00 1.98 H new ATOM 0 HB3 ARG A 27 12.785 5.525 -3.469 1.00 1.98 H new ATOM 0 HG2 ARG A 27 14.275 6.477 -1.672 1.00 1.19 H new ATOM 0 HG3 ARG A 27 15.674 6.050 -2.638 1.00 1.19 H new ATOM 0 HD2 ARG A 27 14.284 7.447 -4.518 1.00 2.17 H new ATOM 0 HD3 ARG A 27 13.648 8.226 -3.083 1.00 2.17 H new ATOM 0 HE ARG A 27 16.352 8.217 -2.565 1.00 2.44 H new ATOM 0 HH11 ARG A 27 14.236 9.621 -4.987 1.00 5.20 H new ATOM 0 HH12 ARG A 27 15.473 10.700 -5.641 1.00 5.20 H new ATOM 0 HH21 ARG A 27 18.058 9.420 -3.564 1.00 4.40 H new ATOM 0 HH22 ARG A 27 17.655 10.585 -4.829 1.00 4.40 H new ATOM 461 N ALA A 28 15.679 4.026 -1.002 1.00 1.44 N ATOM 462 CA ALA A 28 17.036 3.915 -0.508 1.00 1.49 C ATOM 463 C ALA A 28 17.316 2.479 -0.086 1.00 1.36 C ATOM 464 O ALA A 28 18.449 2.016 -0.169 1.00 1.53 O ATOM 465 CB ALA A 28 17.223 4.871 0.676 1.00 1.66 C ATOM 0 H ALA A 28 15.066 4.561 -0.387 1.00 1.44 H new ATOM 0 HA ALA A 28 17.738 4.185 -1.296 1.00 1.49 H new ATOM 0 HB1 ALA A 28 18.243 4.791 1.051 1.00 1.66 H new ATOM 0 HB2 ALA A 28 17.036 5.894 0.351 1.00 1.66 H new ATOM 0 HB3 ALA A 28 16.523 4.609 1.469 1.00 1.66 H new ATOM 471 N ALA A 29 16.277 1.797 0.401 1.00 1.16 N ATOM 472 CA ALA A 29 16.414 0.520 1.082 1.00 1.20 C ATOM 473 C ALA A 29 15.033 -0.072 1.377 1.00 1.09 C ATOM 474 O ALA A 29 14.606 -0.089 2.531 1.00 1.29 O ATOM 475 CB ALA A 29 17.224 0.719 2.374 1.00 1.53 C ATOM 0 H ALA A 29 15.313 2.123 0.330 1.00 1.16 H new ATOM 0 HA ALA A 29 16.946 -0.184 0.442 1.00 1.20 H new ATOM 0 HB1 ALA A 29 17.329 -0.236 2.888 1.00 1.53 H new ATOM 0 HB2 ALA A 29 18.211 1.109 2.128 1.00 1.53 H new ATOM 0 HB3 ALA A 29 16.706 1.425 3.023 1.00 1.53 H new ATOM 481 N PRO A 30 14.311 -0.551 0.351 1.00 0.99 N ATOM 482 CA PRO A 30 13.035 -1.232 0.515 1.00 1.14 C ATOM 483 C PRO A 30 13.244 -2.626 1.116 1.00 1.52 C ATOM 484 O PRO A 30 12.913 -3.635 0.502 1.00 1.82 O ATOM 485 CB PRO A 30 12.395 -1.269 -0.879 1.00 1.25 C ATOM 486 CG PRO A 30 13.550 -1.062 -1.864 1.00 1.27 C ATOM 487 CD PRO A 30 14.709 -0.495 -1.042 1.00 1.06 C ATOM 0 HA PRO A 30 12.375 -0.716 1.212 1.00 1.14 H new ATOM 0 HB2 PRO A 30 11.894 -2.221 -1.056 1.00 1.25 H new ATOM 0 HB3 PRO A 30 11.643 -0.488 -0.986 1.00 1.25 H new ATOM 0 HG2 PRO A 30 13.831 -2.002 -2.338 1.00 1.27 H new ATOM 0 HG3 PRO A 30 13.265 -0.376 -2.661 1.00 1.27 H new ATOM 0 HD2 PRO A 30 15.618 -1.074 -1.207 1.00 1.06 H new ATOM 0 HD3 PRO A 30 14.927 0.531 -1.340 1.00 1.06 H new ATOM 495 N MET A 31 13.786 -2.678 2.334 1.00 1.66 N ATOM 496 CA MET A 31 13.979 -3.917 3.062 1.00 2.00 C ATOM 497 C MET A 31 12.706 -4.239 3.841 1.00 2.03 C ATOM 498 O MET A 31 12.251 -5.380 3.849 1.00 2.27 O ATOM 499 CB MET A 31 15.211 -3.785 3.967 1.00 2.20 C ATOM 500 CG MET A 31 15.616 -5.162 4.514 1.00 2.58 C ATOM 501 SD MET A 31 14.834 -5.625 6.077 1.00 3.91 S ATOM 502 CE MET A 31 15.892 -4.707 7.216 1.00 5.29 C ATOM 0 H MET A 31 14.103 -1.851 2.840 1.00 1.66 H new ATOM 0 HA MET A 31 14.166 -4.748 2.381 1.00 2.00 H new ATOM 0 HB2 MET A 31 16.039 -3.350 3.406 1.00 2.20 H new ATOM 0 HB3 MET A 31 14.994 -3.107 4.792 1.00 2.20 H new ATOM 0 HG2 MET A 31 15.375 -5.918 3.767 1.00 2.58 H new ATOM 0 HG3 MET A 31 16.698 -5.179 4.647 1.00 2.58 H new ATOM 0 HE1 MET A 31 15.556 -4.874 8.239 1.00 5.29 H new ATOM 0 HE2 MET A 31 16.922 -5.049 7.112 1.00 5.29 H new ATOM 0 HE3 MET A 31 15.838 -3.643 6.986 1.00 5.29 H new ATOM 512 N VAL A 32 12.127 -3.223 4.489 1.00 1.87 N ATOM 513 CA VAL A 32 10.951 -3.383 5.328 1.00 1.97 C ATOM 514 C VAL A 32 9.705 -2.912 4.567 1.00 1.52 C ATOM 515 O VAL A 32 9.671 -1.770 4.111 1.00 1.05 O ATOM 516 CB VAL A 32 11.132 -2.610 6.646 1.00 2.23 C ATOM 517 CG1 VAL A 32 9.923 -2.840 7.566 1.00 2.41 C ATOM 518 CG2 VAL A 32 12.401 -3.082 7.368 1.00 2.84 C ATOM 0 H VAL A 32 12.469 -2.263 4.441 1.00 1.87 H new ATOM 0 HA VAL A 32 10.820 -4.436 5.576 1.00 1.97 H new ATOM 0 HB VAL A 32 11.218 -1.549 6.411 1.00 2.23 H new ATOM 0 HG11 VAL A 32 10.063 -2.288 8.495 1.00 2.41 H new ATOM 0 HG12 VAL A 32 9.017 -2.492 7.070 1.00 2.41 H new ATOM 0 HG13 VAL A 32 9.830 -3.904 7.786 1.00 2.41 H new ATOM 0 HG21 VAL A 32 12.518 -2.527 8.299 1.00 2.84 H new ATOM 0 HG22 VAL A 32 12.320 -4.147 7.588 1.00 2.84 H new ATOM 0 HG23 VAL A 32 13.268 -2.908 6.731 1.00 2.84 H new ATOM 528 N PRO A 33 8.665 -3.752 4.447 1.00 1.86 N ATOM 529 CA PRO A 33 7.325 -3.300 4.125 1.00 1.71 C ATOM 530 C PRO A 33 6.753 -2.585 5.351 1.00 1.42 C ATOM 531 O PRO A 33 6.344 -3.236 6.309 1.00 1.75 O ATOM 532 CB PRO A 33 6.533 -4.559 3.761 1.00 2.37 C ATOM 533 CG PRO A 33 7.335 -5.741 4.315 1.00 2.82 C ATOM 534 CD PRO A 33 8.709 -5.184 4.685 1.00 2.53 C ATOM 0 HA PRO A 33 7.290 -2.595 3.294 1.00 1.71 H new ATOM 0 HB2 PRO A 33 5.533 -4.529 4.194 1.00 2.37 H new ATOM 0 HB3 PRO A 33 6.410 -4.643 2.681 1.00 2.37 H new ATOM 0 HG2 PRO A 33 6.842 -6.173 5.186 1.00 2.82 H new ATOM 0 HG3 PRO A 33 7.423 -6.534 3.573 1.00 2.82 H new ATOM 0 HD2 PRO A 33 8.942 -5.394 5.729 1.00 2.53 H new ATOM 0 HD3 PRO A 33 9.489 -5.651 4.084 1.00 2.53 H new ATOM 542 N VAL A 34 6.740 -1.250 5.331 1.00 0.99 N ATOM 543 CA VAL A 34 6.436 -0.451 6.511 1.00 1.02 C ATOM 544 C VAL A 34 4.928 -0.306 6.684 1.00 0.95 C ATOM 545 O VAL A 34 4.383 -0.698 7.714 1.00 1.12 O ATOM 546 CB VAL A 34 7.131 0.919 6.404 1.00 1.22 C ATOM 547 CG1 VAL A 34 6.834 1.790 7.632 1.00 1.52 C ATOM 548 CG2 VAL A 34 8.649 0.743 6.272 1.00 1.97 C ATOM 0 H VAL A 34 6.940 -0.698 4.497 1.00 0.99 H new ATOM 0 HA VAL A 34 6.817 -0.957 7.398 1.00 1.02 H new ATOM 0 HB VAL A 34 6.740 1.414 5.515 1.00 1.22 H new ATOM 0 HG11 VAL A 34 7.338 2.751 7.527 1.00 1.52 H new ATOM 0 HG12 VAL A 34 5.759 1.951 7.712 1.00 1.52 H new ATOM 0 HG13 VAL A 34 7.193 1.288 8.530 1.00 1.52 H new ATOM 0 HG21 VAL A 34 9.124 1.721 6.198 1.00 1.97 H new ATOM 0 HG22 VAL A 34 9.032 0.220 7.148 1.00 1.97 H new ATOM 0 HG23 VAL A 34 8.872 0.163 5.377 1.00 1.97 H new ATOM 558 N LYS A 35 4.260 0.301 5.700 1.00 0.91 N ATOM 559 CA LYS A 35 2.861 0.678 5.803 1.00 1.01 C ATOM 560 C LYS A 35 2.150 0.290 4.511 1.00 1.25 C ATOM 561 O LYS A 35 2.603 0.626 3.417 1.00 2.51 O ATOM 562 CB LYS A 35 2.752 2.180 6.116 1.00 0.99 C ATOM 563 CG LYS A 35 1.825 2.446 7.307 1.00 1.33 C ATOM 564 CD LYS A 35 2.536 2.110 8.627 1.00 1.34 C ATOM 565 CE LYS A 35 1.617 2.303 9.839 1.00 1.95 C ATOM 566 NZ LYS A 35 1.326 3.729 10.097 1.00 2.80 N ATOM 0 H LYS A 35 4.685 0.544 4.805 1.00 0.91 H new ATOM 0 HA LYS A 35 2.373 0.148 6.621 1.00 1.01 H new ATOM 0 HB2 LYS A 35 3.743 2.580 6.330 1.00 0.99 H new ATOM 0 HB3 LYS A 35 2.378 2.708 5.239 1.00 0.99 H new ATOM 0 HG2 LYS A 35 1.516 3.491 7.309 1.00 1.33 H new ATOM 0 HG3 LYS A 35 0.920 1.847 7.212 1.00 1.33 H new ATOM 0 HD2 LYS A 35 2.886 1.078 8.598 1.00 1.34 H new ATOM 0 HD3 LYS A 35 3.417 2.742 8.736 1.00 1.34 H new ATOM 0 HE2 LYS A 35 0.682 1.767 9.673 1.00 1.95 H new ATOM 0 HE3 LYS A 35 2.084 1.864 10.721 1.00 1.95 H new ATOM 0 HZ1 LYS A 35 0.702 3.812 10.925 1.00 2.80 H new ATOM 0 HZ2 LYS A 35 2.215 4.237 10.281 1.00 2.80 H new ATOM 0 HZ3 LYS A 35 0.857 4.143 9.267 1.00 2.80 H new ATOM 580 N ARG A 36 1.068 -0.477 4.642 1.00 0.91 N ATOM 581 CA ARG A 36 0.414 -1.135 3.529 1.00 0.84 C ATOM 582 C ARG A 36 -1.078 -1.219 3.819 1.00 1.01 C ATOM 583 O ARG A 36 -1.477 -1.568 4.932 1.00 1.48 O ATOM 584 CB ARG A 36 1.006 -2.541 3.369 1.00 1.02 C ATOM 585 CG ARG A 36 2.386 -2.499 2.704 1.00 1.35 C ATOM 586 CD ARG A 36 3.042 -3.877 2.718 1.00 2.12 C ATOM 587 NE ARG A 36 2.367 -4.813 1.802 1.00 1.88 N ATOM 588 CZ ARG A 36 2.398 -6.147 1.947 1.00 2.48 C ATOM 589 NH1 ARG A 36 3.174 -6.679 2.888 1.00 3.83 N ATOM 590 NH2 ARG A 36 1.679 -6.949 1.164 1.00 2.67 N ATOM 0 H ARG A 36 0.620 -0.657 5.541 1.00 0.91 H new ATOM 0 HA ARG A 36 0.568 -0.576 2.606 1.00 0.84 H new ATOM 0 HB2 ARG A 36 1.087 -3.016 4.347 1.00 1.02 H new ATOM 0 HB3 ARG A 36 0.332 -3.155 2.771 1.00 1.02 H new ATOM 0 HG2 ARG A 36 2.288 -2.149 1.676 1.00 1.35 H new ATOM 0 HG3 ARG A 36 3.023 -1.784 3.225 1.00 1.35 H new ATOM 0 HD2 ARG A 36 4.090 -3.783 2.435 1.00 2.12 H new ATOM 0 HD3 ARG A 36 3.020 -4.280 3.731 1.00 2.12 H new ATOM 0 HE ARG A 36 1.847 -4.426 1.014 1.00 1.88 H new ATOM 0 HH11 ARG A 36 3.735 -6.075 3.488 1.00 3.83 H new ATOM 0 HH12 ARG A 36 3.207 -7.691 3.009 1.00 3.83 H new ATOM 0 HH21 ARG A 36 1.087 -6.553 0.434 1.00 2.67 H new ATOM 0 HH22 ARG A 36 1.720 -7.960 1.294 1.00 2.67 H new ATOM 604 N GLY A 37 -1.897 -0.901 2.818 1.00 0.81 N ATOM 605 CA GLY A 37 -3.336 -1.006 2.920 1.00 0.99 C ATOM 606 C GLY A 37 -3.981 -0.229 1.783 1.00 0.73 C ATOM 607 O GLY A 37 -3.328 0.061 0.777 1.00 0.62 O ATOM 0 H GLY A 37 -1.571 -0.563 1.913 1.00 0.81 H new ATOM 0 HA2 GLY A 37 -3.639 -2.052 2.878 1.00 0.99 H new ATOM 0 HA3 GLY A 37 -3.673 -0.615 3.880 1.00 0.99 H new ATOM 611 N CYS A 38 -5.262 0.103 1.963 1.00 0.75 N ATOM 612 CA CYS A 38 -6.005 0.955 1.047 1.00 0.55 C ATOM 613 C CYS A 38 -5.715 2.415 1.362 1.00 0.56 C ATOM 614 O CYS A 38 -5.300 2.738 2.480 1.00 0.79 O ATOM 615 CB CYS A 38 -7.522 0.716 1.173 1.00 0.45 C ATOM 616 SG CYS A 38 -8.155 -0.553 0.078 1.00 1.61 S ATOM 0 H CYS A 38 -5.813 -0.218 2.759 1.00 0.75 H new ATOM 0 HA CYS A 38 -5.692 0.713 0.031 1.00 0.55 H new ATOM 0 HB2 CYS A 38 -7.751 0.440 2.202 1.00 0.45 H new ATOM 0 HB3 CYS A 38 -8.045 1.651 0.969 1.00 0.45 H new ATOM 621 N ILE A 39 -6.106 3.320 0.462 1.00 0.37 N ATOM 622 CA ILE A 39 -6.196 4.743 0.745 1.00 0.37 C ATOM 623 C ILE A 39 -7.241 5.378 -0.185 1.00 0.38 C ATOM 624 O ILE A 39 -7.757 4.696 -1.075 1.00 0.36 O ATOM 625 CB ILE A 39 -4.766 5.325 0.667 1.00 0.33 C ATOM 626 CG1 ILE A 39 -4.681 6.768 1.176 1.00 0.46 C ATOM 627 CG2 ILE A 39 -4.130 5.179 -0.721 1.00 0.26 C ATOM 628 CD1 ILE A 39 -3.240 7.202 1.454 1.00 0.50 C ATOM 0 H ILE A 39 -6.371 3.077 -0.493 1.00 0.37 H new ATOM 0 HA ILE A 39 -6.558 4.966 1.749 1.00 0.37 H new ATOM 0 HB ILE A 39 -4.174 4.713 1.347 1.00 0.33 H new ATOM 0 HG12 ILE A 39 -5.124 7.438 0.439 1.00 0.46 H new ATOM 0 HG13 ILE A 39 -5.270 6.864 2.088 1.00 0.46 H new ATOM 0 HG21 ILE A 39 -3.128 5.607 -0.709 1.00 0.26 H new ATOM 0 HG22 ILE A 39 -4.071 4.123 -0.985 1.00 0.26 H new ATOM 0 HG23 ILE A 39 -4.739 5.703 -1.457 1.00 0.26 H new ATOM 0 HD11 ILE A 39 -3.233 8.231 1.812 1.00 0.50 H new ATOM 0 HD12 ILE A 39 -2.804 6.551 2.212 1.00 0.50 H new ATOM 0 HD13 ILE A 39 -2.656 7.133 0.536 1.00 0.50 H new ATOM 640 N ASP A 40 -7.517 6.668 0.026 1.00 0.41 N ATOM 641 CA ASP A 40 -8.320 7.503 -0.853 1.00 0.42 C ATOM 642 C ASP A 40 -7.565 7.841 -2.136 1.00 0.41 C ATOM 643 O ASP A 40 -7.943 7.356 -3.201 1.00 0.47 O ATOM 644 CB ASP A 40 -8.725 8.786 -0.130 1.00 0.52 C ATOM 645 CG ASP A 40 -9.469 9.719 -1.079 1.00 2.42 C ATOM 646 OD1 ASP A 40 -10.271 9.200 -1.883 1.00 3.84 O ATOM 647 OD2 ASP A 40 -9.193 10.933 -0.998 1.00 3.21 O ATOM 0 H ASP A 40 -7.173 7.171 0.844 1.00 0.41 H new ATOM 0 HA ASP A 40 -9.216 6.945 -1.125 1.00 0.42 H new ATOM 0 HB2 ASP A 40 -9.358 8.545 0.724 1.00 0.52 H new ATOM 0 HB3 ASP A 40 -7.839 9.286 0.261 1.00 0.52 H new ATOM 652 N VAL A 41 -6.474 8.588 -2.057 1.00 0.40 N ATOM 653 CA VAL A 41 -5.733 9.022 -3.228 1.00 0.43 C ATOM 654 C VAL A 41 -4.288 8.586 -3.064 1.00 0.39 C ATOM 655 O VAL A 41 -3.836 8.340 -1.949 1.00 0.37 O ATOM 656 CB VAL A 41 -5.882 10.539 -3.404 1.00 0.55 C ATOM 657 CG1 VAL A 41 -5.719 11.266 -2.063 1.00 0.60 C ATOM 658 CG2 VAL A 41 -4.909 11.089 -4.460 1.00 0.62 C ATOM 0 H VAL A 41 -6.077 8.911 -1.174 1.00 0.40 H new ATOM 0 HA VAL A 41 -6.124 8.565 -4.137 1.00 0.43 H new ATOM 0 HB VAL A 41 -6.892 10.729 -3.769 1.00 0.55 H new ATOM 0 HG11 VAL A 41 -5.829 12.340 -2.215 1.00 0.60 H new ATOM 0 HG12 VAL A 41 -6.481 10.919 -1.366 1.00 0.60 H new ATOM 0 HG13 VAL A 41 -4.731 11.057 -1.654 1.00 0.60 H new ATOM 0 HG21 VAL A 41 -5.046 12.166 -4.555 1.00 0.62 H new ATOM 0 HG22 VAL A 41 -3.884 10.879 -4.155 1.00 0.62 H new ATOM 0 HG23 VAL A 41 -5.106 10.612 -5.420 1.00 0.62 H new ATOM 668 N CYS A 42 -3.578 8.494 -4.188 1.00 0.42 N ATOM 669 CA CYS A 42 -2.166 8.163 -4.247 1.00 0.42 C ATOM 670 C CYS A 42 -1.365 8.946 -3.198 1.00 0.43 C ATOM 671 O CYS A 42 -1.279 10.170 -3.296 1.00 0.47 O ATOM 672 CB CYS A 42 -1.629 8.488 -5.648 1.00 0.51 C ATOM 673 SG CYS A 42 -0.291 7.460 -6.329 1.00 0.61 S ATOM 0 H CYS A 42 -3.988 8.654 -5.108 1.00 0.42 H new ATOM 0 HA CYS A 42 -2.053 7.100 -4.036 1.00 0.42 H new ATOM 0 HB2 CYS A 42 -2.468 8.442 -6.343 1.00 0.51 H new ATOM 0 HB3 CYS A 42 -1.280 9.521 -5.637 1.00 0.51 H new ATOM 678 N PRO A 43 -0.751 8.278 -2.212 1.00 0.42 N ATOM 679 CA PRO A 43 0.343 8.865 -1.469 1.00 0.51 C ATOM 680 C PRO A 43 1.543 8.987 -2.411 1.00 0.61 C ATOM 681 O PRO A 43 1.651 8.238 -3.384 1.00 0.72 O ATOM 682 CB PRO A 43 0.597 7.935 -0.286 1.00 0.55 C ATOM 683 CG PRO A 43 -0.081 6.607 -0.643 1.00 0.48 C ATOM 684 CD PRO A 43 -0.991 6.904 -1.829 1.00 0.40 C ATOM 0 HA PRO A 43 0.135 9.866 -1.090 1.00 0.51 H new ATOM 0 HB2 PRO A 43 1.665 7.796 -0.121 1.00 0.55 H new ATOM 0 HB3 PRO A 43 0.183 8.350 0.633 1.00 0.55 H new ATOM 0 HG2 PRO A 43 0.658 5.848 -0.899 1.00 0.48 H new ATOM 0 HG3 PRO A 43 -0.653 6.222 0.201 1.00 0.48 H new ATOM 0 HD2 PRO A 43 -0.777 6.229 -2.658 1.00 0.40 H new ATOM 0 HD3 PRO A 43 -2.037 6.756 -1.559 1.00 0.40 H new ATOM 692 N LYS A 44 2.410 9.970 -2.161 1.00 0.74 N ATOM 693 CA LYS A 44 3.364 10.451 -3.149 1.00 0.84 C ATOM 694 C LYS A 44 4.785 10.097 -2.725 1.00 0.77 C ATOM 695 O LYS A 44 5.162 10.295 -1.572 1.00 0.80 O ATOM 696 CB LYS A 44 3.164 11.966 -3.349 1.00 1.04 C ATOM 697 CG LYS A 44 2.421 12.246 -4.664 1.00 1.51 C ATOM 698 CD LYS A 44 3.380 12.191 -5.862 1.00 2.74 C ATOM 699 CE LYS A 44 4.085 13.539 -6.075 1.00 3.57 C ATOM 700 NZ LYS A 44 3.230 14.496 -6.808 1.00 3.94 N ATOM 0 H LYS A 44 2.467 10.453 -1.264 1.00 0.74 H new ATOM 0 HA LYS A 44 3.194 9.963 -4.109 1.00 0.84 H new ATOM 0 HB2 LYS A 44 2.600 12.377 -2.512 1.00 1.04 H new ATOM 0 HB3 LYS A 44 4.132 12.468 -3.358 1.00 1.04 H new ATOM 0 HG2 LYS A 44 1.624 11.515 -4.798 1.00 1.51 H new ATOM 0 HG3 LYS A 44 1.949 13.227 -4.617 1.00 1.51 H new ATOM 0 HD2 LYS A 44 4.124 11.411 -5.700 1.00 2.74 H new ATOM 0 HD3 LYS A 44 2.827 11.922 -6.762 1.00 2.74 H new ATOM 0 HE2 LYS A 44 4.359 13.963 -5.109 1.00 3.57 H new ATOM 0 HE3 LYS A 44 5.011 13.381 -6.628 1.00 3.57 H new ATOM 0 HZ1 LYS A 44 3.741 15.393 -6.932 1.00 3.94 H new ATOM 0 HZ2 LYS A 44 2.989 14.103 -7.740 1.00 3.94 H new ATOM 0 HZ3 LYS A 44 2.357 14.666 -6.268 1.00 3.94 H new ATOM 714 N SER A 45 5.567 9.565 -3.669 1.00 0.78 N ATOM 715 CA SER A 45 6.952 9.201 -3.430 1.00 0.75 C ATOM 716 C SER A 45 7.796 10.442 -3.167 1.00 0.75 C ATOM 717 O SER A 45 7.428 11.555 -3.541 1.00 0.83 O ATOM 718 CB SER A 45 7.489 8.410 -4.625 1.00 0.82 C ATOM 719 OG SER A 45 6.766 7.200 -4.708 1.00 1.27 O ATOM 0 H SER A 45 5.249 9.377 -4.620 1.00 0.78 H new ATOM 0 HA SER A 45 7.008 8.571 -2.542 1.00 0.75 H new ATOM 0 HB2 SER A 45 7.376 8.985 -5.544 1.00 0.82 H new ATOM 0 HB3 SER A 45 8.553 8.210 -4.502 1.00 0.82 H new ATOM 0 HG SER A 45 7.092 6.676 -5.469 1.00 1.27 H new ATOM 725 N SER A 46 8.941 10.234 -2.521 1.00 0.88 N ATOM 726 CA SER A 46 9.857 11.273 -2.116 1.00 0.90 C ATOM 727 C SER A 46 11.245 10.658 -1.927 1.00 0.80 C ATOM 728 O SER A 46 11.574 9.631 -2.521 1.00 0.84 O ATOM 729 CB SER A 46 9.338 11.947 -0.841 1.00 1.03 C ATOM 730 OG SER A 46 9.559 11.092 0.267 1.00 1.01 O ATOM 0 H SER A 46 9.259 9.300 -2.260 1.00 0.88 H new ATOM 0 HA SER A 46 9.932 12.046 -2.881 1.00 0.90 H new ATOM 0 HB2 SER A 46 9.846 12.899 -0.687 1.00 1.03 H new ATOM 0 HB3 SER A 46 8.275 12.166 -0.939 1.00 1.03 H new ATOM 0 HG SER A 46 9.229 11.522 1.083 1.00 1.01 H new ATOM 736 N LEU A 47 12.118 11.394 -1.242 1.00 0.91 N ATOM 737 CA LEU A 47 13.538 11.116 -1.301 1.00 1.02 C ATOM 738 C LEU A 47 13.734 9.910 -0.405 1.00 0.83 C ATOM 739 O LEU A 47 14.371 8.918 -0.745 1.00 0.84 O ATOM 740 CB LEU A 47 14.288 12.396 -0.894 1.00 1.32 C ATOM 741 CG LEU A 47 15.721 12.234 -0.367 1.00 1.50 C ATOM 742 CD1 LEU A 47 15.814 11.668 1.039 1.00 1.45 C ATOM 743 CD2 LEU A 47 16.568 11.434 -1.371 1.00 1.60 C ATOM 0 H LEU A 47 11.862 12.181 -0.645 1.00 0.91 H new ATOM 0 HA LEU A 47 13.937 10.866 -2.284 1.00 1.02 H new ATOM 0 HB2 LEU A 47 14.319 13.058 -1.759 1.00 1.32 H new ATOM 0 HB3 LEU A 47 13.701 12.901 -0.127 1.00 1.32 H new ATOM 0 HG LEU A 47 16.131 13.240 -0.277 1.00 1.50 H new ATOM 0 HD11 LEU A 47 16.861 11.588 1.330 1.00 1.45 H new ATOM 0 HD12 LEU A 47 15.294 12.329 1.732 1.00 1.45 H new ATOM 0 HD13 LEU A 47 15.353 10.680 1.065 1.00 1.45 H new ATOM 0 HD21 LEU A 47 17.582 11.326 -0.986 1.00 1.60 H new ATOM 0 HD22 LEU A 47 16.127 10.448 -1.514 1.00 1.60 H new ATOM 0 HD23 LEU A 47 16.596 11.961 -2.325 1.00 1.60 H new ATOM 755 N LEU A 48 13.203 10.085 0.807 1.00 0.82 N ATOM 756 CA LEU A 48 13.412 9.188 1.917 1.00 0.85 C ATOM 757 C LEU A 48 12.398 8.051 1.863 1.00 0.76 C ATOM 758 O LEU A 48 12.691 6.945 2.312 1.00 0.95 O ATOM 759 CB LEU A 48 13.396 9.964 3.246 1.00 1.07 C ATOM 760 CG LEU A 48 12.089 10.718 3.570 1.00 1.63 C ATOM 761 CD1 LEU A 48 11.679 10.421 5.017 1.00 2.02 C ATOM 762 CD2 LEU A 48 12.252 12.236 3.399 1.00 2.33 C ATOM 0 H LEU A 48 12.603 10.877 1.037 1.00 0.82 H new ATOM 0 HA LEU A 48 14.399 8.731 1.847 1.00 0.85 H new ATOM 0 HB2 LEU A 48 13.599 9.263 4.056 1.00 1.07 H new ATOM 0 HB3 LEU A 48 14.215 10.684 3.234 1.00 1.07 H new ATOM 0 HG LEU A 48 11.323 10.376 2.874 1.00 1.63 H new ATOM 0 HD11 LEU A 48 10.756 10.952 5.250 1.00 2.02 H new ATOM 0 HD12 LEU A 48 11.522 9.349 5.138 1.00 2.02 H new ATOM 0 HD13 LEU A 48 12.468 10.750 5.694 1.00 2.02 H new ATOM 0 HD21 LEU A 48 11.311 12.732 3.636 1.00 2.33 H new ATOM 0 HD22 LEU A 48 13.031 12.596 4.071 1.00 2.33 H new ATOM 0 HD23 LEU A 48 12.530 12.458 2.369 1.00 2.33 H new ATOM 774 N ILE A 49 11.213 8.312 1.302 1.00 0.59 N ATOM 775 CA ILE A 49 10.125 7.355 1.221 1.00 0.52 C ATOM 776 C ILE A 49 9.742 7.199 -0.240 1.00 0.59 C ATOM 777 O ILE A 49 9.762 8.173 -0.981 1.00 0.90 O ATOM 778 CB ILE A 49 8.940 7.856 2.053 1.00 0.74 C ATOM 779 CG1 ILE A 49 9.297 7.806 3.545 1.00 0.97 C ATOM 780 CG2 ILE A 49 7.684 7.017 1.782 1.00 0.89 C ATOM 781 CD1 ILE A 49 8.486 8.823 4.348 1.00 2.11 C ATOM 0 H ILE A 49 10.987 9.215 0.885 1.00 0.59 H new ATOM 0 HA ILE A 49 10.427 6.386 1.619 1.00 0.52 H new ATOM 0 HB ILE A 49 8.727 8.886 1.766 1.00 0.74 H new ATOM 0 HG12 ILE A 49 9.111 6.804 3.932 1.00 0.97 H new ATOM 0 HG13 ILE A 49 10.361 8.005 3.673 1.00 0.97 H new ATOM 0 HG21 ILE A 49 6.858 7.394 2.385 1.00 0.89 H new ATOM 0 HG22 ILE A 49 7.423 7.084 0.726 1.00 0.89 H new ATOM 0 HG23 ILE A 49 7.878 5.977 2.042 1.00 0.89 H new ATOM 0 HD11 ILE A 49 8.764 8.761 5.400 1.00 2.11 H new ATOM 0 HD12 ILE A 49 8.692 9.827 3.977 1.00 2.11 H new ATOM 0 HD13 ILE A 49 7.423 8.607 4.240 1.00 2.11 H new ATOM 793 N LYS A 50 9.359 5.991 -0.646 1.00 0.57 N ATOM 794 CA LYS A 50 8.827 5.704 -1.959 1.00 0.70 C ATOM 795 C LYS A 50 7.497 4.980 -1.782 1.00 0.56 C ATOM 796 O LYS A 50 7.376 4.073 -0.959 1.00 0.64 O ATOM 797 CB LYS A 50 9.868 4.908 -2.755 1.00 0.93 C ATOM 798 CG LYS A 50 9.263 4.053 -3.875 1.00 1.05 C ATOM 799 CD LYS A 50 8.834 2.676 -3.333 1.00 2.13 C ATOM 800 CE LYS A 50 9.638 1.540 -3.973 1.00 2.76 C ATOM 801 NZ LYS A 50 11.073 1.595 -3.613 1.00 3.86 N ATOM 0 H LYS A 50 9.415 5.167 -0.047 1.00 0.57 H new ATOM 0 HA LYS A 50 8.628 6.609 -2.534 1.00 0.70 H new ATOM 0 HB2 LYS A 50 10.590 5.601 -3.188 1.00 0.93 H new ATOM 0 HB3 LYS A 50 10.418 4.261 -2.072 1.00 0.93 H new ATOM 0 HG2 LYS A 50 8.402 4.565 -4.306 1.00 1.05 H new ATOM 0 HG3 LYS A 50 9.991 3.924 -4.676 1.00 1.05 H new ATOM 0 HD2 LYS A 50 8.968 2.653 -2.252 1.00 2.13 H new ATOM 0 HD3 LYS A 50 7.772 2.524 -3.526 1.00 2.13 H new ATOM 0 HE2 LYS A 50 9.223 0.582 -3.658 1.00 2.76 H new ATOM 0 HE3 LYS A 50 9.535 1.591 -5.057 1.00 2.76 H new ATOM 0 HZ1 LYS A 50 11.536 0.707 -3.895 1.00 3.86 H new ATOM 0 HZ2 LYS A 50 11.524 2.392 -4.106 1.00 3.86 H new ATOM 0 HZ3 LYS A 50 11.168 1.724 -2.585 1.00 3.86 H new ATOM 815 N TYR A 51 6.515 5.379 -2.584 1.00 0.63 N ATOM 816 CA TYR A 51 5.194 4.797 -2.635 1.00 0.52 C ATOM 817 C TYR A 51 4.972 4.158 -3.999 1.00 0.52 C ATOM 818 O TYR A 51 5.549 4.590 -4.996 1.00 0.67 O ATOM 819 CB TYR A 51 4.171 5.903 -2.391 1.00 0.62 C ATOM 820 CG TYR A 51 3.977 6.200 -0.926 1.00 0.63 C ATOM 821 CD1 TYR A 51 3.113 5.391 -0.174 1.00 2.02 C ATOM 822 CD2 TYR A 51 4.669 7.254 -0.306 1.00 1.75 C ATOM 823 CE1 TYR A 51 2.842 5.711 1.165 1.00 2.12 C ATOM 824 CE2 TYR A 51 4.428 7.549 1.046 1.00 1.74 C ATOM 825 CZ TYR A 51 3.507 6.784 1.778 1.00 0.89 C ATOM 826 OH TYR A 51 3.229 7.113 3.068 1.00 1.08 O ATOM 0 H TYR A 51 6.631 6.150 -3.241 1.00 0.63 H new ATOM 0 HA TYR A 51 5.087 4.026 -1.872 1.00 0.52 H new ATOM 0 HB2 TYR A 51 4.493 6.810 -2.902 1.00 0.62 H new ATOM 0 HB3 TYR A 51 3.216 5.613 -2.829 1.00 0.62 H new ATOM 0 HD1 TYR A 51 2.657 4.522 -0.625 1.00 2.02 H new ATOM 0 HD2 TYR A 51 5.385 7.836 -0.868 1.00 1.75 H new ATOM 0 HE1 TYR A 51 2.122 5.132 1.724 1.00 2.12 H new ATOM 0 HE2 TYR A 51 4.952 8.365 1.522 1.00 1.74 H new ATOM 0 HH TYR A 51 3.693 6.495 3.671 1.00 1.08 H new ATOM 836 N MET A 52 4.124 3.130 -4.032 1.00 0.48 N ATOM 837 CA MET A 52 3.538 2.612 -5.255 1.00 0.59 C ATOM 838 C MET A 52 2.046 2.439 -5.004 1.00 0.62 C ATOM 839 O MET A 52 1.675 1.792 -4.024 1.00 1.00 O ATOM 840 CB MET A 52 4.189 1.282 -5.631 1.00 0.79 C ATOM 841 CG MET A 52 5.649 1.488 -6.040 1.00 1.71 C ATOM 842 SD MET A 52 6.490 -0.025 -6.550 1.00 2.75 S ATOM 843 CE MET A 52 5.805 -0.210 -8.211 1.00 3.13 C ATOM 0 H MET A 52 3.824 2.631 -3.194 1.00 0.48 H new ATOM 0 HA MET A 52 3.702 3.297 -6.087 1.00 0.59 H new ATOM 0 HB2 MET A 52 4.137 0.595 -4.787 1.00 0.79 H new ATOM 0 HB3 MET A 52 3.638 0.821 -6.451 1.00 0.79 H new ATOM 0 HG2 MET A 52 5.688 2.207 -6.859 1.00 1.71 H new ATOM 0 HG3 MET A 52 6.191 1.928 -5.203 1.00 1.71 H new ATOM 0 HE1 MET A 52 5.446 -1.230 -8.345 1.00 3.13 H new ATOM 0 HE2 MET A 52 4.977 0.487 -8.343 1.00 3.13 H new ATOM 0 HE3 MET A 52 6.578 0.002 -8.949 1.00 3.13 H new ATOM 853 N CYS A 53 1.223 3.053 -5.859 1.00 0.44 N ATOM 854 CA CYS A 53 -0.234 2.995 -5.829 1.00 0.41 C ATOM 855 C CYS A 53 -0.703 2.066 -6.946 1.00 0.44 C ATOM 856 O CYS A 53 0.024 1.831 -7.910 1.00 0.49 O ATOM 857 CB CYS A 53 -0.831 4.389 -6.080 1.00 0.39 C ATOM 858 SG CYS A 53 -0.048 5.741 -5.168 1.00 0.49 S ATOM 0 H CYS A 53 1.574 3.629 -6.624 1.00 0.44 H new ATOM 0 HA CYS A 53 -0.558 2.634 -4.853 1.00 0.41 H new ATOM 0 HB2 CYS A 53 -0.767 4.607 -7.146 1.00 0.39 H new ATOM 0 HB3 CYS A 53 -1.890 4.364 -5.823 1.00 0.39 H new ATOM 863 N CYS A 54 -1.934 1.580 -6.840 1.00 0.47 N ATOM 864 CA CYS A 54 -2.550 0.618 -7.744 1.00 0.48 C ATOM 865 C CYS A 54 -4.062 0.625 -7.458 1.00 0.48 C ATOM 866 O CYS A 54 -4.470 1.018 -6.364 1.00 0.42 O ATOM 867 CB CYS A 54 -1.867 -0.799 -7.669 1.00 0.51 C ATOM 868 SG CYS A 54 -1.829 -1.814 -6.147 1.00 0.51 S ATOM 0 H CYS A 54 -2.559 1.860 -6.084 1.00 0.47 H new ATOM 0 HA CYS A 54 -2.396 0.904 -8.785 1.00 0.48 H new ATOM 0 HB2 CYS A 54 -2.342 -1.411 -8.436 1.00 0.51 H new ATOM 0 HB3 CYS A 54 -0.829 -0.657 -7.971 1.00 0.51 H new ATOM 873 N ASN A 55 -4.809 -0.157 -8.245 1.00 0.51 N ATOM 874 CA ASN A 55 -6.177 -0.590 -7.904 1.00 0.48 C ATOM 875 C ASN A 55 -6.574 -1.955 -8.505 1.00 0.54 C ATOM 876 O ASN A 55 -7.195 -2.086 -9.555 1.00 0.62 O ATOM 877 CB ASN A 55 -7.153 0.472 -8.356 1.00 0.52 C ATOM 878 CG ASN A 55 -6.817 0.879 -9.786 1.00 0.57 C ATOM 879 OD1 ASN A 55 -5.790 1.715 -9.933 1.00 1.85 O flip ATOM 880 ND2 ASN A 55 -7.411 0.412 -10.747 1.00 1.87 N flip ATOM 0 H ASN A 55 -4.483 -0.512 -9.144 1.00 0.51 H new ATOM 0 HA ASN A 55 -6.206 -0.721 -6.822 1.00 0.48 H new ATOM 0 HB2 ASN A 55 -8.173 0.093 -8.303 1.00 0.52 H new ATOM 0 HB3 ASN A 55 -7.100 1.338 -7.696 1.00 0.52 H new ATOM 0 HD21 ASN A 55 -8.194 -0.226 -10.602 1.00 1.87 H new ATOM 0 HD22 ASN A 55 -7.124 0.660 -11.694 1.00 1.87 H new ATOM 887 N THR A 56 -6.229 -3.005 -7.710 1.00 0.52 N ATOM 888 CA THR A 56 -6.424 -4.444 -7.977 1.00 0.55 C ATOM 889 C THR A 56 -6.422 -5.353 -6.716 1.00 0.50 C ATOM 890 O THR A 56 -5.785 -5.038 -5.708 1.00 0.45 O ATOM 891 CB THR A 56 -5.344 -4.920 -8.962 1.00 0.65 C ATOM 892 OG1 THR A 56 -4.109 -4.323 -8.647 1.00 0.72 O ATOM 893 CG2 THR A 56 -5.679 -4.526 -10.397 1.00 0.73 C ATOM 0 H THR A 56 -5.778 -2.850 -6.808 1.00 0.52 H new ATOM 0 HA THR A 56 -7.425 -4.540 -8.398 1.00 0.55 H new ATOM 0 HB THR A 56 -5.295 -6.006 -8.879 1.00 0.65 H new ATOM 0 HG1 THR A 56 -3.426 -4.632 -9.278 1.00 0.72 H new ATOM 0 HG21 THR A 56 -4.893 -4.879 -11.064 1.00 0.73 H new ATOM 0 HG22 THR A 56 -6.629 -4.976 -10.685 1.00 0.73 H new ATOM 0 HG23 THR A 56 -5.755 -3.441 -10.468 1.00 0.73 H new ATOM 901 N ASN A 57 -7.144 -6.490 -6.784 1.00 0.56 N ATOM 902 CA ASN A 57 -7.332 -7.452 -5.690 1.00 0.58 C ATOM 903 C ASN A 57 -5.995 -7.992 -5.204 1.00 0.61 C ATOM 904 O ASN A 57 -5.396 -8.823 -5.882 1.00 0.74 O ATOM 905 CB ASN A 57 -8.207 -8.640 -6.136 1.00 0.69 C ATOM 906 CG ASN A 57 -8.355 -9.685 -5.025 1.00 1.96 C ATOM 907 OD1 ASN A 57 -9.147 -9.515 -4.102 1.00 2.73 O ATOM 908 ND2 ASN A 57 -7.599 -10.778 -5.094 1.00 3.36 N ATOM 0 H ASN A 57 -7.629 -6.770 -7.637 1.00 0.56 H new ATOM 0 HA ASN A 57 -7.829 -6.919 -4.880 1.00 0.58 H new ATOM 0 HB2 ASN A 57 -9.193 -8.277 -6.427 1.00 0.69 H new ATOM 0 HB3 ASN A 57 -7.766 -9.106 -7.017 1.00 0.69 H new ATOM 0 HD21 ASN A 57 -7.671 -11.494 -4.372 1.00 3.36 H new ATOM 0 HD22 ASN A 57 -6.948 -10.899 -5.869 1.00 3.36 H new ATOM 915 N LYS A 58 -5.562 -7.562 -4.017 1.00 0.59 N ATOM 916 CA LYS A 58 -4.339 -8.056 -3.404 1.00 0.68 C ATOM 917 C LYS A 58 -3.120 -7.803 -4.293 1.00 0.70 C ATOM 918 O LYS A 58 -2.214 -8.631 -4.348 1.00 0.85 O ATOM 919 CB LYS A 58 -4.496 -9.539 -3.026 1.00 0.80 C ATOM 920 CG LYS A 58 -5.701 -9.723 -2.097 1.00 0.88 C ATOM 921 CD LYS A 58 -5.551 -10.976 -1.230 1.00 1.25 C ATOM 922 CE LYS A 58 -5.467 -12.257 -2.067 1.00 1.69 C ATOM 923 NZ LYS A 58 -5.280 -13.446 -1.213 1.00 2.35 N ATOM 0 H LYS A 58 -6.052 -6.863 -3.459 1.00 0.59 H new ATOM 0 HA LYS A 58 -4.162 -7.498 -2.484 1.00 0.68 H new ATOM 0 HB2 LYS A 58 -4.626 -10.140 -3.926 1.00 0.80 H new ATOM 0 HB3 LYS A 58 -3.591 -9.894 -2.534 1.00 0.80 H new ATOM 0 HG2 LYS A 58 -5.807 -8.847 -1.458 1.00 0.88 H new ATOM 0 HG3 LYS A 58 -6.612 -9.796 -2.691 1.00 0.88 H new ATOM 0 HD2 LYS A 58 -4.654 -10.886 -0.617 1.00 1.25 H new ATOM 0 HD3 LYS A 58 -6.398 -11.046 -0.547 1.00 1.25 H new ATOM 0 HE2 LYS A 58 -6.377 -12.369 -2.656 1.00 1.69 H new ATOM 0 HE3 LYS A 58 -4.639 -12.179 -2.772 1.00 1.69 H new ATOM 0 HZ1 LYS A 58 -5.227 -14.297 -1.809 1.00 2.35 H new ATOM 0 HZ2 LYS A 58 -4.398 -13.348 -0.670 1.00 2.35 H new ATOM 0 HZ3 LYS A 58 -6.083 -13.532 -0.557 1.00 2.35 H new ATOM 937 N CYS A 59 -3.076 -6.625 -4.927 1.00 0.64 N ATOM 938 CA CYS A 59 -1.888 -6.172 -5.650 1.00 0.71 C ATOM 939 C CYS A 59 -0.745 -5.876 -4.690 1.00 0.79 C ATOM 940 O CYS A 59 0.410 -6.110 -5.034 1.00 1.21 O ATOM 941 CB CYS A 59 -2.195 -4.929 -6.501 1.00 0.80 C ATOM 942 SG CYS A 59 -0.898 -3.650 -6.602 1.00 1.79 S ATOM 0 H CYS A 59 -3.855 -5.967 -4.952 1.00 0.64 H new ATOM 0 HA CYS A 59 -1.584 -6.980 -6.316 1.00 0.71 H new ATOM 0 HB2 CYS A 59 -2.423 -5.260 -7.514 1.00 0.80 H new ATOM 0 HB3 CYS A 59 -3.099 -4.464 -6.107 1.00 0.80 H new ATOM 947 N ASN A 60 -1.077 -5.321 -3.519 1.00 0.67 N ATOM 948 CA ASN A 60 -0.090 -4.733 -2.630 1.00 0.83 C ATOM 949 C ASN A 60 0.928 -5.786 -2.209 1.00 1.59 C ATOM 950 O ASN A 60 2.080 -5.658 -2.609 1.00 2.80 O ATOM 951 CB ASN A 60 -0.787 -4.102 -1.420 1.00 1.19 C ATOM 952 CG ASN A 60 0.163 -3.383 -0.467 1.00 1.36 C ATOM 953 OD1 ASN A 60 1.391 -3.520 -0.491 1.00 2.66 O ATOM 954 ND2 ASN A 60 -0.417 -2.571 0.401 1.00 1.20 N ATOM 0 H ASN A 60 -2.034 -5.271 -3.170 1.00 0.67 H new ATOM 0 HA ASN A 60 0.448 -3.943 -3.154 1.00 0.83 H new ATOM 0 HB2 ASN A 60 -1.537 -3.394 -1.773 1.00 1.19 H new ATOM 0 HB3 ASN A 60 -1.317 -4.880 -0.871 1.00 1.19 H new ATOM 0 HD21 ASN A 60 0.151 -2.045 1.065 1.00 1.20 H new ATOM 0 HD22 ASN A 60 -1.432 -2.471 0.406 1.00 1.20 H new