USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 445 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 26 HIS : no HE2:sc= -3.77! C(o=-3.8!,f=-7.6!) USER MOD Set 1.2: A 28 GLN : amide:sc=-0.00603 K(o=-3.8,f=-5.7!) USER MOD Set 2.1: A 5 ASN : amide:sc= -4.33! C(o=-4.3!,f=-11!) USER MOD Set 2.2: A 13 THR OG1 : rot 180:sc= 0.0079 USER MOD Single : A 1 ARG N :NH3+ -111:sc= 0.0983 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -14.1! C(o=-14!,f=-28!) USER MOD Single : A 7 GLN : amide:sc= -0.31 X(o=-0.31,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc= -1.76 F(o=-6.5!,f=-1.8) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0126 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.464 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 85:sc= -0.0161 USER MOD Single : A 25 TYR OH : rot -21:sc= 1.26 USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= 1.79 (180deg=-0.849) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.089 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0.0425 USER MOD Single : A 57 SER OG : rot 77:sc= 0.649 USER MOD Single : A 61 ASN : amide:sc= -4.32! C(o=-4.3!,f=-12!) USER MOD Single : A 62 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.509 -0.037 -0.550 1.00 0.75 N ATOM 2 CA ARG A 1 0.733 1.000 0.492 1.00 0.66 C ATOM 3 C ARG A 1 1.200 2.299 -0.157 1.00 0.54 C ATOM 4 O ARG A 1 1.647 2.299 -1.288 1.00 0.64 O ATOM 5 CB ARG A 1 1.817 0.533 1.472 1.00 0.71 C ATOM 6 CG ARG A 1 1.964 1.575 2.585 1.00 1.74 C ATOM 7 CD ARG A 1 2.631 0.932 3.803 1.00 1.19 C ATOM 8 NE ARG A 1 1.576 0.439 4.733 1.00 1.12 N ATOM 9 CZ ARG A 1 0.892 -0.627 4.418 1.00 1.78 C ATOM 10 NH1 ARG A 1 1.335 -1.796 4.794 1.00 2.37 N ATOM 11 NH2 ARG A 1 -0.215 -0.487 3.742 1.00 3.63 N ATOM 0 H1 ARG A 1 -0.509 -0.237 -0.628 1.00 0.75 H new ATOM 0 H2 ARG A 1 0.865 0.307 -1.465 1.00 0.75 H new ATOM 0 H3 ARG A 1 1.014 -0.908 -0.288 1.00 0.75 H new ATOM 0 HA ARG A 1 -0.205 1.163 1.022 1.00 0.66 H new ATOM 0 HB2 ARG A 1 1.550 -0.435 1.895 1.00 0.71 H new ATOM 0 HB3 ARG A 1 2.765 0.402 0.951 1.00 0.71 H new ATOM 0 HG2 ARG A 1 2.560 2.417 2.233 1.00 1.74 H new ATOM 0 HG3 ARG A 1 0.986 1.970 2.859 1.00 1.74 H new ATOM 0 HD2 ARG A 1 3.271 0.107 3.490 1.00 1.19 H new ATOM 0 HD3 ARG A 1 3.269 1.657 4.309 1.00 1.19 H new ATOM 0 HE ARG A 1 1.390 0.930 5.607 1.00 1.12 H new ATOM 0 HH11 ARG A 1 2.203 -1.866 5.325 1.00 2.37 H new ATOM 0 HH12 ARG A 1 0.813 -2.640 4.557 1.00 2.37 H new ATOM 0 HH21 ARG A 1 -0.532 0.443 3.469 1.00 3.63 H new ATOM 0 HH22 ARG A 1 -0.764 -1.308 3.486 1.00 3.63 H new ATOM 27 N ILE A 2 1.089 3.382 0.569 1.00 0.38 N ATOM 28 CA ILE A 2 1.526 4.692 0.003 1.00 0.26 C ATOM 29 C ILE A 2 2.296 5.504 1.018 1.00 0.19 C ATOM 30 O ILE A 2 2.143 5.345 2.210 1.00 0.17 O ATOM 31 CB ILE A 2 0.293 5.520 -0.405 1.00 0.21 C ATOM 32 CG1 ILE A 2 -0.322 4.900 -1.660 1.00 0.23 C ATOM 33 CG2 ILE A 2 0.748 6.977 -0.727 1.00 0.15 C ATOM 34 CD1 ILE A 2 -1.554 5.700 -2.076 1.00 0.20 C ATOM 0 H ILE A 2 0.719 3.416 1.519 1.00 0.38 H new ATOM 0 HA ILE A 2 2.163 4.477 -0.855 1.00 0.26 H new ATOM 0 HB ILE A 2 -0.438 5.530 0.403 1.00 0.21 H new ATOM 0 HG12 ILE A 2 0.409 4.891 -2.469 1.00 0.23 H new ATOM 0 HG13 ILE A 2 -0.597 3.863 -1.468 1.00 0.23 H new ATOM 0 HG21 ILE A 2 -0.117 7.573 -1.017 1.00 0.15 H new ATOM 0 HG22 ILE A 2 1.212 7.417 0.156 1.00 0.15 H new ATOM 0 HG23 ILE A 2 1.468 6.961 -1.545 1.00 0.15 H new ATOM 0 HD11 ILE A 2 -1.991 5.256 -2.971 1.00 0.20 H new ATOM 0 HD12 ILE A 2 -2.287 5.686 -1.269 1.00 0.20 H new ATOM 0 HD13 ILE A 2 -1.265 6.730 -2.286 1.00 0.20 H new ATOM 46 N CYS A 3 3.099 6.376 0.498 1.00 0.16 N ATOM 47 CA CYS A 3 3.916 7.252 1.367 1.00 0.11 C ATOM 48 C CYS A 3 4.131 8.568 0.644 1.00 0.08 C ATOM 49 O CYS A 3 4.460 8.593 -0.525 1.00 0.23 O ATOM 50 CB CYS A 3 5.288 6.619 1.640 1.00 0.24 C ATOM 51 SG CYS A 3 5.392 5.241 2.820 1.00 0.39 S ATOM 0 H CYS A 3 3.226 6.522 -0.503 1.00 0.16 H new ATOM 0 HA CYS A 3 3.399 7.398 2.315 1.00 0.11 H new ATOM 0 HB2 CYS A 3 5.687 6.270 0.688 1.00 0.24 H new ATOM 0 HB3 CYS A 3 5.952 7.408 1.993 1.00 0.24 H new ATOM 56 N PHE A 4 3.940 9.634 1.347 1.00 0.13 N ATOM 57 CA PHE A 4 4.126 10.959 0.713 1.00 0.27 C ATOM 58 C PHE A 4 5.592 11.223 0.425 1.00 0.34 C ATOM 59 O PHE A 4 6.460 10.712 1.105 1.00 0.23 O ATOM 60 CB PHE A 4 3.614 12.027 1.680 1.00 0.37 C ATOM 61 CG PHE A 4 2.092 12.225 1.502 1.00 0.32 C ATOM 62 CD1 PHE A 4 1.517 12.449 0.249 1.00 2.39 C ATOM 63 CD2 PHE A 4 1.255 12.043 2.586 1.00 2.41 C ATOM 64 CE1 PHE A 4 0.144 12.460 0.105 1.00 2.48 C ATOM 65 CE2 PHE A 4 -0.115 12.056 2.427 1.00 2.32 C ATOM 66 CZ PHE A 4 -0.664 12.255 1.184 1.00 0.36 C ATOM 0 H PHE A 4 3.664 9.650 2.329 1.00 0.13 H new ATOM 0 HA PHE A 4 3.579 10.983 -0.229 1.00 0.27 H new ATOM 0 HB2 PHE A 4 3.832 11.732 2.707 1.00 0.37 H new ATOM 0 HB3 PHE A 4 4.134 12.968 1.501 1.00 0.37 H new ATOM 0 HD1 PHE A 4 2.149 12.614 -0.611 1.00 2.39 H new ATOM 0 HD2 PHE A 4 1.678 11.889 3.568 1.00 2.41 H new ATOM 0 HE1 PHE A 4 -0.293 12.632 -0.868 1.00 2.48 H new ATOM 0 HE2 PHE A 4 -0.758 11.909 3.282 1.00 2.32 H new ATOM 0 HZ PHE A 4 -1.737 12.249 1.061 1.00 0.36 H new ATOM 76 N ASN A 5 5.842 12.017 -0.586 1.00 0.55 N ATOM 77 CA ASN A 5 7.257 12.319 -0.925 1.00 0.70 C ATOM 78 C ASN A 5 7.457 13.763 -1.388 1.00 0.86 C ATOM 79 O ASN A 5 8.200 14.013 -2.318 1.00 0.90 O ATOM 80 CB ASN A 5 7.699 11.366 -2.042 1.00 0.61 C ATOM 81 CG ASN A 5 6.711 11.448 -3.206 1.00 0.56 C ATOM 82 OD1 ASN A 5 5.641 10.878 -3.167 1.00 2.39 O ATOM 83 ND2 ASN A 5 7.035 12.140 -4.262 1.00 1.73 N ATOM 0 H ASN A 5 5.139 12.460 -1.178 1.00 0.55 H new ATOM 0 HA ASN A 5 7.855 12.185 -0.024 1.00 0.70 H new ATOM 0 HB2 ASN A 5 8.701 11.628 -2.383 1.00 0.61 H new ATOM 0 HB3 ASN A 5 7.748 10.345 -1.664 1.00 0.61 H new ATOM 0 HD21 ASN A 5 6.390 12.200 -5.050 1.00 1.73 H new ATOM 0 HD22 ASN A 5 7.933 12.621 -4.300 1.00 1.73 H new ATOM 90 N HIS A 6 6.797 14.687 -0.739 1.00 1.02 N ATOM 91 CA HIS A 6 6.963 16.110 -1.147 1.00 1.25 C ATOM 92 C HIS A 6 8.152 16.756 -0.400 1.00 0.98 C ATOM 93 O HIS A 6 9.262 16.297 -0.560 1.00 1.87 O ATOM 94 CB HIS A 6 5.627 16.854 -0.915 1.00 1.44 C ATOM 95 CG HIS A 6 4.670 16.004 -0.127 1.00 1.25 C ATOM 96 ND1 HIS A 6 4.099 16.319 0.963 1.00 1.22 N ATOM 97 CD2 HIS A 6 4.126 14.832 -0.495 1.00 1.18 C ATOM 98 CE1 HIS A 6 3.238 15.425 1.277 1.00 1.18 C ATOM 99 NE2 HIS A 6 3.200 14.460 0.389 1.00 1.15 N ATOM 0 H HIS A 6 6.162 14.521 0.042 1.00 1.02 H new ATOM 0 HA HIS A 6 7.204 16.176 -2.208 1.00 1.25 H new ATOM 0 HB2 HIS A 6 5.813 17.787 -0.384 1.00 1.44 H new ATOM 0 HB3 HIS A 6 5.181 17.117 -1.874 1.00 1.44 H new ATOM 0 HD2 HIS A 6 4.399 14.273 -1.378 1.00 1.18 H new ATOM 0 HE1 HIS A 6 2.620 15.461 2.162 1.00 1.18 H new ATOM 0 HE2 HIS A 6 2.608 13.630 0.378 1.00 1.15 H new ATOM 107 N GLN A 7 7.933 17.790 0.388 1.00 0.86 N ATOM 108 CA GLN A 7 9.061 18.435 1.121 1.00 0.39 C ATOM 109 C GLN A 7 8.613 19.775 1.705 1.00 0.20 C ATOM 110 O GLN A 7 8.206 20.665 0.985 1.00 0.64 O ATOM 111 CB GLN A 7 10.225 18.713 0.147 1.00 1.05 C ATOM 112 CG GLN A 7 11.417 17.810 0.492 1.00 1.13 C ATOM 113 CD GLN A 7 12.176 18.395 1.685 1.00 1.30 C ATOM 114 OE1 GLN A 7 13.183 19.059 1.530 1.00 2.13 O ATOM 115 NE2 GLN A 7 11.730 18.171 2.890 1.00 0.97 N ATOM 0 H GLN A 7 7.018 18.210 0.550 1.00 0.86 H new ATOM 0 HA GLN A 7 9.378 17.763 1.918 1.00 0.39 H new ATOM 0 HB2 GLN A 7 9.904 18.532 -0.879 1.00 1.05 H new ATOM 0 HB3 GLN A 7 10.521 19.760 0.208 1.00 1.05 H new ATOM 0 HG2 GLN A 7 11.068 16.805 0.728 1.00 1.13 H new ATOM 0 HG3 GLN A 7 12.081 17.724 -0.368 1.00 1.13 H new ATOM 0 HE21 GLN A 7 10.886 17.615 3.026 1.00 0.97 H new ATOM 0 HE22 GLN A 7 12.225 18.552 3.696 1.00 0.97 H new ATOM 124 N SER A 8 8.695 19.894 3.002 1.00 0.27 N ATOM 125 CA SER A 8 8.280 21.167 3.657 1.00 0.65 C ATOM 126 C SER A 8 6.857 21.573 3.268 1.00 0.85 C ATOM 127 O SER A 8 5.907 21.177 3.914 1.00 1.69 O ATOM 128 CB SER A 8 9.248 22.276 3.229 1.00 0.79 C ATOM 129 OG SER A 8 10.344 22.139 4.120 1.00 2.68 O ATOM 0 H SER A 8 9.030 19.168 3.635 1.00 0.27 H new ATOM 0 HA SER A 8 8.302 21.018 4.736 1.00 0.65 H new ATOM 0 HB2 SER A 8 9.560 22.155 2.192 1.00 0.79 H new ATOM 0 HB3 SER A 8 8.788 23.261 3.311 1.00 0.79 H new ATOM 0 HG SER A 8 11.020 22.818 3.914 1.00 2.68 H new ATOM 135 N SER A 9 6.730 22.360 2.227 1.00 0.62 N ATOM 136 CA SER A 9 5.365 22.788 1.802 1.00 0.64 C ATOM 137 C SER A 9 5.260 22.922 0.282 1.00 0.52 C ATOM 138 O SER A 9 5.639 23.925 -0.287 1.00 0.54 O ATOM 139 CB SER A 9 5.072 24.156 2.431 1.00 0.98 C ATOM 140 OG SER A 9 3.931 24.624 1.728 1.00 1.13 O ATOM 0 H SER A 9 7.500 22.719 1.663 1.00 0.62 H new ATOM 0 HA SER A 9 4.650 22.032 2.128 1.00 0.64 H new ATOM 0 HB2 SER A 9 4.874 24.069 3.499 1.00 0.98 H new ATOM 0 HB3 SER A 9 5.916 24.836 2.318 1.00 0.98 H new ATOM 0 HG SER A 9 3.672 25.504 2.073 1.00 1.13 H new ATOM 146 N GLN A 10 4.745 21.898 -0.338 1.00 0.53 N ATOM 147 CA GLN A 10 4.593 21.915 -1.809 1.00 0.50 C ATOM 148 C GLN A 10 3.545 20.862 -2.222 1.00 0.53 C ATOM 149 O GLN A 10 3.366 19.883 -1.524 1.00 0.47 O ATOM 150 CB GLN A 10 5.974 21.572 -2.393 1.00 0.39 C ATOM 151 CG GLN A 10 6.469 20.248 -1.814 1.00 0.56 C ATOM 152 CD GLN A 10 6.518 19.207 -2.929 1.00 0.60 C ATOM 153 OE1 GLN A 10 5.399 18.818 -3.471 1.00 0.75 O flip ATOM 154 NE2 GLN A 10 7.571 18.739 -3.316 1.00 0.75 N flip ATOM 0 H GLN A 10 4.422 21.046 0.120 1.00 0.53 H new ATOM 0 HA GLN A 10 4.254 22.884 -2.176 1.00 0.50 H new ATOM 0 HB2 GLN A 10 5.912 21.504 -3.479 1.00 0.39 H new ATOM 0 HB3 GLN A 10 6.683 22.367 -2.163 1.00 0.39 H new ATOM 0 HG2 GLN A 10 7.458 20.376 -1.374 1.00 0.56 H new ATOM 0 HG3 GLN A 10 5.806 19.914 -1.016 1.00 0.56 H new ATOM 0 HE21 GLN A 10 8.449 19.041 -2.894 1.00 0.75 H new ATOM 0 HE22 GLN A 10 7.576 18.044 -4.063 1.00 0.75 H new ATOM 163 N PRO A 11 2.859 21.074 -3.336 1.00 0.68 N ATOM 164 CA PRO A 11 1.834 20.123 -3.808 1.00 0.74 C ATOM 165 C PRO A 11 2.202 18.671 -3.498 1.00 0.67 C ATOM 166 O PRO A 11 3.065 18.083 -4.121 1.00 0.78 O ATOM 167 CB PRO A 11 1.759 20.390 -5.316 1.00 0.81 C ATOM 168 CG PRO A 11 2.376 21.796 -5.552 1.00 0.92 C ATOM 169 CD PRO A 11 3.066 22.222 -4.242 1.00 0.83 C ATOM 0 HA PRO A 11 0.875 20.264 -3.309 1.00 0.74 H new ATOM 0 HB2 PRO A 11 2.307 19.629 -5.871 1.00 0.81 H new ATOM 0 HB3 PRO A 11 0.727 20.357 -5.664 1.00 0.81 H new ATOM 0 HG2 PRO A 11 3.093 21.768 -6.372 1.00 0.92 H new ATOM 0 HG3 PRO A 11 1.603 22.513 -5.829 1.00 0.92 H new ATOM 0 HD2 PRO A 11 4.126 22.422 -4.397 1.00 0.83 H new ATOM 0 HD3 PRO A 11 2.626 23.133 -3.838 1.00 0.83 H new ATOM 177 N GLN A 12 1.506 18.129 -2.531 1.00 0.60 N ATOM 178 CA GLN A 12 1.747 16.723 -2.106 1.00 0.62 C ATOM 179 C GLN A 12 1.793 15.713 -3.255 1.00 0.54 C ATOM 180 O GLN A 12 0.886 15.603 -4.055 1.00 0.53 O ATOM 181 CB GLN A 12 0.639 16.321 -1.115 1.00 0.71 C ATOM 182 CG GLN A 12 -0.631 15.938 -1.873 1.00 0.58 C ATOM 183 CD GLN A 12 -1.847 16.134 -0.961 1.00 0.85 C ATOM 184 OE1 GLN A 12 -1.793 15.885 0.227 1.00 1.95 O ATOM 185 NE2 GLN A 12 -2.963 16.578 -1.478 1.00 1.76 N ATOM 0 H GLN A 12 0.771 18.611 -2.013 1.00 0.60 H new ATOM 0 HA GLN A 12 2.736 16.696 -1.650 1.00 0.62 H new ATOM 0 HB2 GLN A 12 0.974 15.483 -0.504 1.00 0.71 H new ATOM 0 HB3 GLN A 12 0.431 17.148 -0.436 1.00 0.71 H new ATOM 0 HG2 GLN A 12 -0.732 16.551 -2.769 1.00 0.58 H new ATOM 0 HG3 GLN A 12 -0.573 14.900 -2.202 1.00 0.58 H new ATOM 0 HE21 GLN A 12 -3.015 16.789 -2.475 1.00 1.76 H new ATOM 0 HE22 GLN A 12 -3.782 16.713 -0.885 1.00 1.76 H new ATOM 194 N THR A 13 2.893 15.008 -3.301 1.00 0.54 N ATOM 195 CA THR A 13 3.100 13.973 -4.353 1.00 0.49 C ATOM 196 C THR A 13 3.272 12.637 -3.644 1.00 0.41 C ATOM 197 O THR A 13 4.051 12.534 -2.723 1.00 0.40 O ATOM 198 CB THR A 13 4.371 14.285 -5.147 1.00 0.65 C ATOM 199 OG1 THR A 13 5.249 14.918 -4.233 1.00 0.66 O ATOM 200 CG2 THR A 13 4.097 15.341 -6.224 1.00 0.78 C ATOM 0 H THR A 13 3.667 15.108 -2.644 1.00 0.54 H new ATOM 0 HA THR A 13 2.254 13.951 -5.040 1.00 0.49 H new ATOM 0 HB THR A 13 4.753 13.370 -5.600 1.00 0.65 H new ATOM 0 HG1 THR A 13 6.088 15.142 -4.687 1.00 0.66 H new ATOM 0 HG21 THR A 13 5.015 15.546 -6.775 1.00 0.78 H new ATOM 0 HG22 THR A 13 3.336 14.971 -6.911 1.00 0.78 H new ATOM 0 HG23 THR A 13 3.744 16.258 -5.753 1.00 0.78 H new ATOM 208 N THR A 14 2.573 11.634 -4.089 1.00 0.36 N ATOM 209 CA THR A 14 2.708 10.310 -3.415 1.00 0.33 C ATOM 210 C THR A 14 3.544 9.311 -4.187 1.00 0.46 C ATOM 211 O THR A 14 3.537 9.269 -5.401 1.00 0.56 O ATOM 212 CB THR A 14 1.305 9.746 -3.212 1.00 0.20 C ATOM 213 OG1 THR A 14 0.671 9.824 -4.474 1.00 0.17 O ATOM 214 CG2 THR A 14 0.523 10.689 -2.317 1.00 0.10 C ATOM 0 H THR A 14 1.924 11.668 -4.876 1.00 0.36 H new ATOM 0 HA THR A 14 3.229 10.472 -2.472 1.00 0.33 H new ATOM 0 HB THR A 14 1.347 8.740 -2.794 1.00 0.20 H new ATOM 0 HG1 THR A 14 -0.241 9.471 -4.405 1.00 0.17 H new ATOM 0 HG21 THR A 14 -0.482 10.296 -2.165 1.00 0.10 H new ATOM 0 HG22 THR A 14 1.027 10.779 -1.355 1.00 0.10 H new ATOM 0 HG23 THR A 14 0.462 11.670 -2.788 1.00 0.10 H new ATOM 222 N LYS A 15 4.252 8.526 -3.427 1.00 0.47 N ATOM 223 CA LYS A 15 5.125 7.489 -4.018 1.00 0.60 C ATOM 224 C LYS A 15 4.769 6.137 -3.423 1.00 0.61 C ATOM 225 O LYS A 15 4.731 5.977 -2.216 1.00 0.57 O ATOM 226 CB LYS A 15 6.586 7.816 -3.672 1.00 0.68 C ATOM 227 CG LYS A 15 7.395 7.898 -4.970 1.00 0.64 C ATOM 228 CD LYS A 15 8.825 8.347 -4.651 1.00 0.84 C ATOM 229 CE LYS A 15 9.529 7.273 -3.814 1.00 1.02 C ATOM 230 NZ LYS A 15 10.967 7.176 -4.194 1.00 1.14 N ATOM 0 H LYS A 15 4.260 8.563 -2.408 1.00 0.47 H new ATOM 0 HA LYS A 15 4.991 7.463 -5.099 1.00 0.60 H new ATOM 0 HB2 LYS A 15 6.643 8.761 -3.131 1.00 0.68 H new ATOM 0 HB3 LYS A 15 7.000 7.049 -3.018 1.00 0.68 H new ATOM 0 HG2 LYS A 15 7.409 6.927 -5.465 1.00 0.64 H new ATOM 0 HG3 LYS A 15 6.927 8.600 -5.660 1.00 0.64 H new ATOM 0 HD2 LYS A 15 9.376 8.521 -5.575 1.00 0.84 H new ATOM 0 HD3 LYS A 15 8.807 9.292 -4.108 1.00 0.84 H new ATOM 0 HE2 LYS A 15 9.442 7.514 -2.755 1.00 1.02 H new ATOM 0 HE3 LYS A 15 9.041 6.310 -3.963 1.00 1.02 H new ATOM 0 HZ1 LYS A 15 11.430 6.444 -3.618 1.00 1.14 H new ATOM 0 HZ2 LYS A 15 11.044 6.925 -5.200 1.00 1.14 H new ATOM 0 HZ3 LYS A 15 11.432 8.092 -4.029 1.00 1.14 H new ATOM 244 N THR A 16 4.480 5.198 -4.275 1.00 0.68 N ATOM 245 CA THR A 16 4.124 3.855 -3.765 1.00 0.71 C ATOM 246 C THR A 16 5.369 3.190 -3.187 1.00 0.74 C ATOM 247 O THR A 16 6.419 3.195 -3.796 1.00 0.93 O ATOM 248 CB THR A 16 3.567 3.027 -4.935 1.00 0.80 C ATOM 249 OG1 THR A 16 2.227 2.742 -4.581 1.00 0.66 O ATOM 250 CG2 THR A 16 4.229 1.644 -5.048 1.00 1.15 C ATOM 0 H THR A 16 4.475 5.302 -5.290 1.00 0.68 H new ATOM 0 HA THR A 16 3.372 3.928 -2.979 1.00 0.71 H new ATOM 0 HB THR A 16 3.719 3.582 -5.861 1.00 0.80 H new ATOM 0 HG1 THR A 16 1.807 2.212 -5.291 1.00 0.66 H new ATOM 0 HG21 THR A 16 3.798 1.102 -5.890 1.00 1.15 H new ATOM 0 HG22 THR A 16 5.301 1.765 -5.205 1.00 1.15 H new ATOM 0 HG23 THR A 16 4.058 1.083 -4.130 1.00 1.15 H new ATOM 258 N CYS A 17 5.223 2.629 -2.025 1.00 0.60 N ATOM 259 CA CYS A 17 6.386 1.957 -1.383 1.00 0.61 C ATOM 260 C CYS A 17 6.908 0.793 -2.225 1.00 0.58 C ATOM 261 O CYS A 17 6.148 0.053 -2.816 1.00 0.65 O ATOM 262 CB CYS A 17 5.936 1.424 -0.018 1.00 0.60 C ATOM 263 SG CYS A 17 5.785 2.625 1.328 1.00 0.58 S ATOM 0 H CYS A 17 4.354 2.605 -1.491 1.00 0.60 H new ATOM 0 HA CYS A 17 7.194 2.682 -1.282 1.00 0.61 H new ATOM 0 HB2 CYS A 17 4.969 0.937 -0.147 1.00 0.60 H new ATOM 0 HB3 CYS A 17 6.642 0.654 0.294 1.00 0.60 H new ATOM 268 N SER A 18 8.209 0.661 -2.256 1.00 0.50 N ATOM 269 CA SER A 18 8.825 -0.442 -3.045 1.00 0.48 C ATOM 270 C SER A 18 8.654 -1.775 -2.313 1.00 0.40 C ATOM 271 O SER A 18 8.323 -1.798 -1.145 1.00 0.41 O ATOM 272 CB SER A 18 10.324 -0.137 -3.174 1.00 0.47 C ATOM 273 OG SER A 18 10.531 0.029 -4.570 1.00 2.55 O ATOM 0 H SER A 18 8.868 1.269 -1.770 1.00 0.50 H new ATOM 0 HA SER A 18 8.348 -0.514 -4.022 1.00 0.48 H new ATOM 0 HB2 SER A 18 10.596 0.763 -2.622 1.00 0.47 H new ATOM 0 HB3 SER A 18 10.931 -0.950 -2.776 1.00 0.47 H new ATOM 0 HG SER A 18 11.475 0.231 -4.739 1.00 2.55 H new ATOM 279 N PRO A 19 8.880 -2.872 -3.008 1.00 0.41 N ATOM 280 CA PRO A 19 8.743 -4.199 -2.393 1.00 0.47 C ATOM 281 C PRO A 19 9.594 -4.303 -1.130 1.00 0.51 C ATOM 282 O PRO A 19 10.603 -3.638 -1.001 1.00 0.50 O ATOM 283 CB PRO A 19 9.260 -5.181 -3.460 1.00 0.51 C ATOM 284 CG PRO A 19 9.585 -4.363 -4.735 1.00 0.40 C ATOM 285 CD PRO A 19 9.288 -2.886 -4.430 1.00 0.44 C ATOM 0 HA PRO A 19 7.714 -4.405 -2.097 1.00 0.47 H new ATOM 0 HB2 PRO A 19 10.149 -5.701 -3.102 1.00 0.51 H new ATOM 0 HB3 PRO A 19 8.510 -5.942 -3.675 1.00 0.51 H new ATOM 0 HG2 PRO A 19 10.630 -4.493 -5.017 1.00 0.40 H new ATOM 0 HG3 PRO A 19 8.983 -4.709 -5.575 1.00 0.40 H new ATOM 0 HD2 PRO A 19 10.167 -2.263 -4.596 1.00 0.44 H new ATOM 0 HD3 PRO A 19 8.497 -2.500 -5.073 1.00 0.44 H new ATOM 293 N GLY A 20 9.168 -5.132 -0.218 1.00 0.64 N ATOM 294 CA GLY A 20 9.943 -5.287 1.045 1.00 0.74 C ATOM 295 C GLY A 20 9.619 -4.134 1.999 1.00 0.64 C ATOM 296 O GLY A 20 9.415 -4.338 3.179 1.00 0.69 O ATOM 0 H GLY A 20 8.326 -5.703 -0.290 1.00 0.64 H new ATOM 0 HA2 GLY A 20 9.701 -6.240 1.516 1.00 0.74 H new ATOM 0 HA3 GLY A 20 11.011 -5.302 0.827 1.00 0.74 H new ATOM 300 N GLU A 21 9.582 -2.944 1.462 1.00 0.51 N ATOM 301 CA GLU A 21 9.276 -1.764 2.304 1.00 0.45 C ATOM 302 C GLU A 21 7.794 -1.752 2.672 1.00 0.32 C ATOM 303 O GLU A 21 6.946 -1.596 1.816 1.00 0.29 O ATOM 304 CB GLU A 21 9.594 -0.514 1.479 1.00 0.43 C ATOM 305 CG GLU A 21 10.091 0.589 2.409 1.00 0.39 C ATOM 306 CD GLU A 21 11.558 0.333 2.766 1.00 0.34 C ATOM 307 OE1 GLU A 21 11.765 -0.364 3.746 1.00 0.36 O ATOM 308 OE2 GLU A 21 12.390 0.850 2.039 1.00 0.38 O ATOM 0 H GLU A 21 9.751 -2.743 0.476 1.00 0.51 H new ATOM 0 HA GLU A 21 9.865 -1.793 3.221 1.00 0.45 H new ATOM 0 HB2 GLU A 21 10.351 -0.742 0.729 1.00 0.43 H new ATOM 0 HB3 GLU A 21 8.705 -0.181 0.944 1.00 0.43 H new ATOM 0 HG2 GLU A 21 9.987 1.561 1.926 1.00 0.39 H new ATOM 0 HG3 GLU A 21 9.485 0.617 3.314 1.00 0.39 H new ATOM 315 N SER A 22 7.515 -1.921 3.941 1.00 0.24 N ATOM 316 CA SER A 22 6.093 -1.925 4.395 1.00 0.15 C ATOM 317 C SER A 22 5.855 -0.882 5.484 1.00 0.18 C ATOM 318 O SER A 22 5.082 -1.106 6.394 1.00 0.33 O ATOM 319 CB SER A 22 5.783 -3.311 4.975 1.00 0.27 C ATOM 320 OG SER A 22 4.394 -3.484 4.735 1.00 2.89 O ATOM 0 H SER A 22 8.208 -2.056 4.678 1.00 0.24 H new ATOM 0 HA SER A 22 5.451 -1.690 3.546 1.00 0.15 H new ATOM 0 HB2 SER A 22 6.372 -4.088 4.487 1.00 0.27 H new ATOM 0 HB3 SER A 22 6.013 -3.358 6.040 1.00 0.27 H new ATOM 0 HG SER A 22 4.109 -4.357 5.078 1.00 2.89 H new ATOM 326 N SER A 23 6.516 0.238 5.373 1.00 0.21 N ATOM 327 CA SER A 23 6.324 1.292 6.403 1.00 0.26 C ATOM 328 C SER A 23 6.585 2.679 5.849 1.00 0.20 C ATOM 329 O SER A 23 7.354 2.854 4.928 1.00 0.20 O ATOM 330 CB SER A 23 7.323 1.059 7.540 1.00 0.47 C ATOM 331 OG SER A 23 7.776 2.363 7.873 1.00 0.57 O ATOM 0 H SER A 23 7.171 0.465 4.625 1.00 0.21 H new ATOM 0 HA SER A 23 5.291 1.234 6.745 1.00 0.26 H new ATOM 0 HB2 SER A 23 6.851 0.571 8.392 1.00 0.47 H new ATOM 0 HB3 SER A 23 8.147 0.419 7.223 1.00 0.47 H new ATOM 0 HG SER A 23 7.150 2.776 8.504 1.00 0.57 H new ATOM 337 N CYS A 24 5.947 3.638 6.453 1.00 0.19 N ATOM 338 CA CYS A 24 6.122 5.046 6.006 1.00 0.13 C ATOM 339 C CYS A 24 6.853 5.797 7.103 1.00 0.05 C ATOM 340 O CYS A 24 6.556 5.615 8.269 1.00 0.44 O ATOM 341 CB CYS A 24 4.744 5.699 5.803 1.00 0.23 C ATOM 342 SG CYS A 24 3.933 5.591 4.178 1.00 0.36 S ATOM 0 H CYS A 24 5.310 3.508 7.239 1.00 0.19 H new ATOM 0 HA CYS A 24 6.680 5.074 5.070 1.00 0.13 H new ATOM 0 HB2 CYS A 24 4.065 5.264 6.537 1.00 0.23 H new ATOM 0 HB3 CYS A 24 4.844 6.756 6.049 1.00 0.23 H new ATOM 347 N TYR A 25 7.789 6.623 6.721 1.00 0.34 N ATOM 348 CA TYR A 25 8.542 7.384 7.750 1.00 0.25 C ATOM 349 C TYR A 25 8.426 8.884 7.580 1.00 0.22 C ATOM 350 O TYR A 25 8.542 9.411 6.485 1.00 0.27 O ATOM 351 CB TYR A 25 10.019 7.004 7.649 1.00 0.21 C ATOM 352 CG TYR A 25 10.670 7.751 6.482 1.00 0.17 C ATOM 353 CD1 TYR A 25 11.120 9.044 6.651 1.00 2.27 C ATOM 354 CD2 TYR A 25 10.825 7.144 5.253 1.00 2.49 C ATOM 355 CE1 TYR A 25 11.712 9.723 5.609 1.00 2.24 C ATOM 356 CE2 TYR A 25 11.420 7.825 4.208 1.00 2.51 C ATOM 357 CZ TYR A 25 11.869 9.120 4.380 1.00 0.15 C ATOM 358 OH TYR A 25 12.473 9.797 3.341 1.00 0.17 O ATOM 0 H TYR A 25 8.060 6.800 5.754 1.00 0.34 H new ATOM 0 HA TYR A 25 8.116 7.128 8.720 1.00 0.25 H new ATOM 0 HB2 TYR A 25 10.531 7.249 8.580 1.00 0.21 H new ATOM 0 HB3 TYR A 25 10.118 5.928 7.504 1.00 0.21 H new ATOM 0 HD1 TYR A 25 11.007 9.529 7.610 1.00 2.27 H new ATOM 0 HD2 TYR A 25 10.480 6.131 5.107 1.00 2.49 H new ATOM 0 HE1 TYR A 25 12.056 10.736 5.756 1.00 2.24 H new ATOM 0 HE2 TYR A 25 11.535 7.341 3.249 1.00 2.51 H new ATOM 0 HH TYR A 25 12.430 10.761 3.510 1.00 0.17 H new ATOM 368 N HIS A 26 8.181 9.533 8.691 1.00 0.24 N ATOM 369 CA HIS A 26 8.051 11.006 8.677 1.00 0.27 C ATOM 370 C HIS A 26 9.212 11.598 9.459 1.00 0.27 C ATOM 371 O HIS A 26 9.323 11.405 10.653 1.00 0.29 O ATOM 372 CB HIS A 26 6.753 11.427 9.374 1.00 0.31 C ATOM 373 CG HIS A 26 6.723 12.961 9.434 1.00 0.29 C ATOM 374 ND1 HIS A 26 6.172 13.662 10.337 1.00 0.29 N ATOM 375 CD2 HIS A 26 7.295 13.879 8.575 1.00 0.29 C ATOM 376 CE1 HIS A 26 6.362 14.915 10.109 1.00 0.29 C ATOM 377 NE2 HIS A 26 7.062 15.122 9.011 1.00 0.28 N ATOM 0 H HIS A 26 8.066 9.097 9.606 1.00 0.24 H new ATOM 0 HA HIS A 26 8.046 11.356 7.645 1.00 0.27 H new ATOM 0 HB2 HIS A 26 5.888 11.050 8.829 1.00 0.31 H new ATOM 0 HB3 HIS A 26 6.705 11.005 10.378 1.00 0.31 H new ATOM 0 HD1 HIS A 26 5.653 13.286 11.130 1.00 0.29 H new ATOM 0 HD2 HIS A 26 7.849 13.630 7.682 1.00 0.29 H new ATOM 0 HE1 HIS A 26 5.991 15.706 10.744 1.00 0.29 H new ATOM 385 N LYS A 27 10.048 12.305 8.767 1.00 0.26 N ATOM 386 CA LYS A 27 11.221 12.931 9.421 1.00 0.24 C ATOM 387 C LYS A 27 11.035 14.444 9.477 1.00 0.27 C ATOM 388 O LYS A 27 10.837 15.073 8.461 1.00 0.62 O ATOM 389 CB LYS A 27 12.426 12.564 8.544 1.00 0.26 C ATOM 390 CG LYS A 27 13.689 12.399 9.401 1.00 0.37 C ATOM 391 CD LYS A 27 14.792 11.703 8.565 1.00 0.75 C ATOM 392 CE LYS A 27 16.013 12.614 8.354 1.00 0.92 C ATOM 393 NZ LYS A 27 15.926 13.281 7.024 1.00 2.09 N ATOM 0 H LYS A 27 9.969 12.479 7.765 1.00 0.26 H new ATOM 0 HA LYS A 27 11.356 12.584 10.446 1.00 0.24 H new ATOM 0 HB2 LYS A 27 12.222 11.638 8.006 1.00 0.26 H new ATOM 0 HB3 LYS A 27 12.587 13.340 7.795 1.00 0.26 H new ATOM 0 HG2 LYS A 27 14.038 13.373 9.745 1.00 0.37 H new ATOM 0 HG3 LYS A 27 13.464 11.809 10.290 1.00 0.37 H new ATOM 0 HD2 LYS A 27 15.105 10.788 9.067 1.00 0.75 H new ATOM 0 HD3 LYS A 27 14.384 11.412 7.597 1.00 0.75 H new ATOM 0 HE2 LYS A 27 16.059 13.364 9.144 1.00 0.92 H new ATOM 0 HE3 LYS A 27 16.930 12.028 8.417 1.00 0.92 H new ATOM 0 HZ1 LYS A 27 16.883 13.414 6.639 1.00 2.09 H new ATOM 0 HZ2 LYS A 27 15.371 12.689 6.374 1.00 2.09 H new ATOM 0 HZ3 LYS A 27 15.464 14.207 7.129 1.00 2.09 H new ATOM 407 N GLN A 28 11.100 14.996 10.669 1.00 0.17 N ATOM 408 CA GLN A 28 10.921 16.472 10.808 1.00 0.16 C ATOM 409 C GLN A 28 11.947 17.106 11.743 1.00 0.15 C ATOM 410 O GLN A 28 12.223 16.593 12.809 1.00 0.13 O ATOM 411 CB GLN A 28 9.524 16.711 11.384 1.00 0.17 C ATOM 412 CG GLN A 28 9.390 18.179 11.788 1.00 0.15 C ATOM 413 CD GLN A 28 7.907 18.531 11.906 1.00 0.26 C ATOM 414 OE1 GLN A 28 7.049 17.672 11.853 1.00 0.42 O ATOM 415 NE2 GLN A 28 7.559 19.780 12.062 1.00 0.23 N ATOM 0 H GLN A 28 11.267 14.492 11.540 1.00 0.17 H new ATOM 0 HA GLN A 28 11.053 16.928 9.827 1.00 0.16 H new ATOM 0 HB2 GLN A 28 8.765 16.454 10.646 1.00 0.17 H new ATOM 0 HB3 GLN A 28 9.359 16.067 12.248 1.00 0.17 H new ATOM 0 HG2 GLN A 28 9.895 18.355 12.738 1.00 0.15 H new ATOM 0 HG3 GLN A 28 9.871 18.818 11.048 1.00 0.15 H new ATOM 0 HE21 GLN A 28 8.273 20.507 12.107 1.00 0.23 H new ATOM 0 HE22 GLN A 28 6.573 20.029 12.138 1.00 0.23 H new ATOM 424 N TRP A 29 12.473 18.234 11.318 1.00 0.18 N ATOM 425 CA TRP A 29 13.486 18.948 12.147 1.00 0.19 C ATOM 426 C TRP A 29 13.890 20.271 11.509 1.00 0.29 C ATOM 427 O TRP A 29 14.004 20.365 10.311 1.00 0.28 O ATOM 428 CB TRP A 29 14.738 18.078 12.230 1.00 0.16 C ATOM 429 CG TRP A 29 15.569 18.237 10.946 1.00 0.17 C ATOM 430 CD1 TRP A 29 16.537 19.142 10.788 1.00 0.27 C ATOM 431 CD2 TRP A 29 15.481 17.484 9.850 1.00 0.15 C ATOM 432 NE1 TRP A 29 17.021 18.901 9.580 1.00 0.29 N ATOM 433 CE2 TRP A 29 16.425 17.894 8.924 1.00 0.25 C ATOM 434 CE3 TRP A 29 14.633 16.452 9.534 1.00 0.11 C ATOM 435 CZ2 TRP A 29 16.524 17.278 7.705 1.00 0.31 C ATOM 436 CZ3 TRP A 29 14.730 15.835 8.311 1.00 0.23 C ATOM 437 CH2 TRP A 29 15.674 16.250 7.393 1.00 0.31 C ATOM 0 H TRP A 29 12.241 18.686 10.433 1.00 0.18 H new ATOM 0 HA TRP A 29 13.053 19.140 13.129 1.00 0.19 H new ATOM 0 HB2 TRP A 29 15.333 18.364 13.097 1.00 0.16 H new ATOM 0 HB3 TRP A 29 14.458 17.033 12.366 1.00 0.16 H new ATOM 0 HD1 TRP A 29 16.854 19.900 11.488 1.00 0.27 H new ATOM 0 HE1 TRP A 29 17.788 19.440 9.179 1.00 0.29 H new ATOM 0 HE3 TRP A 29 13.890 16.125 10.247 1.00 0.11 H new ATOM 0 HZ2 TRP A 29 17.269 17.601 6.993 1.00 0.31 H new ATOM 0 HZ3 TRP A 29 14.064 15.021 8.066 1.00 0.23 H new ATOM 0 HH2 TRP A 29 15.742 15.765 6.430 1.00 0.31 H new ATOM 448 N SER A 30 14.100 21.269 12.323 1.00 0.45 N ATOM 449 CA SER A 30 14.500 22.588 11.765 1.00 0.57 C ATOM 450 C SER A 30 16.015 22.640 11.610 1.00 0.56 C ATOM 451 O SER A 30 16.743 22.127 12.436 1.00 0.41 O ATOM 452 CB SER A 30 14.062 23.691 12.739 1.00 0.66 C ATOM 453 OG SER A 30 14.285 24.895 12.020 1.00 0.79 O ATOM 0 H SER A 30 14.013 21.228 13.338 1.00 0.45 H new ATOM 0 HA SER A 30 14.029 22.732 10.793 1.00 0.57 H new ATOM 0 HB2 SER A 30 13.014 23.582 13.020 1.00 0.66 H new ATOM 0 HB3 SER A 30 14.643 23.663 13.661 1.00 0.66 H new ATOM 0 HG SER A 30 14.027 25.660 12.575 1.00 0.79 H new ATOM 459 N ASP A 31 16.462 23.249 10.549 1.00 0.78 N ATOM 460 CA ASP A 31 17.936 23.337 10.331 1.00 0.83 C ATOM 461 C ASP A 31 18.322 24.647 9.654 1.00 1.23 C ATOM 462 O ASP A 31 18.752 25.582 10.303 1.00 1.85 O ATOM 463 CB ASP A 31 18.356 22.175 9.420 1.00 1.02 C ATOM 464 CG ASP A 31 19.767 22.433 8.887 1.00 0.84 C ATOM 465 OD1 ASP A 31 20.639 22.611 9.722 1.00 1.32 O ATOM 466 OD2 ASP A 31 19.894 22.434 7.673 1.00 1.26 O ATOM 0 H ASP A 31 15.883 23.685 9.831 1.00 0.78 H new ATOM 0 HA ASP A 31 18.436 23.290 11.298 1.00 0.83 H new ATOM 0 HB2 ASP A 31 18.330 21.236 9.974 1.00 1.02 H new ATOM 0 HB3 ASP A 31 17.655 22.076 8.592 1.00 1.02 H new ATOM 471 N PHE A 32 18.166 24.679 8.357 1.00 1.47 N ATOM 472 CA PHE A 32 18.511 25.907 7.589 1.00 1.92 C ATOM 473 C PHE A 32 17.284 26.438 6.858 1.00 1.79 C ATOM 474 O PHE A 32 16.765 27.485 7.187 1.00 1.79 O ATOM 475 CB PHE A 32 19.580 25.525 6.559 1.00 2.58 C ATOM 476 CG PHE A 32 19.532 26.487 5.371 1.00 1.88 C ATOM 477 CD1 PHE A 32 19.840 27.825 5.538 1.00 1.06 C ATOM 478 CD2 PHE A 32 19.224 26.021 4.104 1.00 2.32 C ATOM 479 CE1 PHE A 32 19.847 28.684 4.456 1.00 0.73 C ATOM 480 CE2 PHE A 32 19.229 26.881 3.023 1.00 2.21 C ATOM 481 CZ PHE A 32 19.542 28.211 3.199 1.00 1.55 C ATOM 0 H PHE A 32 17.813 23.904 7.796 1.00 1.47 H new ATOM 0 HA PHE A 32 18.873 26.680 8.267 1.00 1.92 H new ATOM 0 HB2 PHE A 32 20.567 25.553 7.020 1.00 2.58 H new ATOM 0 HB3 PHE A 32 19.417 24.503 6.216 1.00 2.58 H new ATOM 0 HD1 PHE A 32 20.077 28.201 6.522 1.00 1.06 H new ATOM 0 HD2 PHE A 32 18.978 24.979 3.960 1.00 2.32 H new ATOM 0 HE1 PHE A 32 20.092 29.727 4.596 1.00 0.73 H new ATOM 0 HE2 PHE A 32 18.987 26.510 2.038 1.00 2.21 H new ATOM 0 HZ PHE A 32 19.548 28.882 2.353 1.00 1.55 H new ATOM 491 N ARG A 33 16.840 25.699 5.881 1.00 2.02 N ATOM 492 CA ARG A 33 15.647 26.140 5.116 1.00 1.88 C ATOM 493 C ARG A 33 14.485 26.423 6.065 1.00 1.61 C ATOM 494 O ARG A 33 13.470 26.955 5.661 1.00 1.75 O ATOM 495 CB ARG A 33 15.233 25.000 4.171 1.00 1.87 C ATOM 496 CG ARG A 33 16.167 24.943 2.954 1.00 2.09 C ATOM 497 CD ARG A 33 15.332 25.068 1.677 1.00 1.85 C ATOM 498 NE ARG A 33 14.719 26.425 1.630 1.00 1.35 N ATOM 499 CZ ARG A 33 14.380 26.935 0.477 1.00 2.32 C ATOM 500 NH1 ARG A 33 14.279 26.142 -0.554 1.00 3.04 N ATOM 501 NH2 ARG A 33 14.153 28.217 0.396 1.00 3.37 N ATOM 0 H ARG A 33 17.250 24.814 5.582 1.00 2.02 H new ATOM 0 HA ARG A 33 15.888 27.047 4.561 1.00 1.88 H new ATOM 0 HB2 ARG A 33 15.262 24.050 4.704 1.00 1.87 H new ATOM 0 HB3 ARG A 33 14.205 25.149 3.841 1.00 1.87 H new ATOM 0 HG2 ARG A 33 16.900 25.748 3.004 1.00 2.09 H new ATOM 0 HG3 ARG A 33 16.723 24.005 2.950 1.00 2.09 H new ATOM 0 HD2 ARG A 33 15.959 24.907 0.800 1.00 1.85 H new ATOM 0 HD3 ARG A 33 14.556 24.303 1.658 1.00 1.85 H new ATOM 0 HE ARG A 33 14.566 26.951 2.491 1.00 1.35 H new ATOM 0 HH11 ARG A 33 14.464 25.144 -0.450 1.00 3.04 H new ATOM 0 HH12 ARG A 33 14.015 26.520 -1.464 1.00 3.04 H new ATOM 0 HH21 ARG A 33 14.241 28.804 1.225 1.00 3.37 H new ATOM 0 HH22 ARG A 33 13.887 28.632 -0.497 1.00 3.37 H new ATOM 515 N GLY A 34 14.662 26.056 7.308 1.00 1.34 N ATOM 516 CA GLY A 34 13.588 26.284 8.312 1.00 1.16 C ATOM 517 C GLY A 34 13.033 24.931 8.741 1.00 1.17 C ATOM 518 O GLY A 34 13.755 23.955 8.782 1.00 2.25 O ATOM 0 H GLY A 34 15.505 25.609 7.668 1.00 1.34 H new ATOM 0 HA2 GLY A 34 13.983 26.822 9.174 1.00 1.16 H new ATOM 0 HA3 GLY A 34 12.796 26.901 7.887 1.00 1.16 H new ATOM 522 N THR A 35 11.772 24.884 9.050 1.00 0.25 N ATOM 523 CA THR A 35 11.204 23.583 9.468 1.00 0.28 C ATOM 524 C THR A 35 11.261 22.598 8.301 1.00 0.23 C ATOM 525 O THR A 35 10.440 22.637 7.406 1.00 0.41 O ATOM 526 CB THR A 35 9.749 23.794 9.889 1.00 0.46 C ATOM 527 OG1 THR A 35 9.774 24.900 10.774 1.00 0.50 O ATOM 528 CG2 THR A 35 9.259 22.623 10.747 1.00 0.60 C ATOM 0 H THR A 35 11.124 25.671 9.032 1.00 0.25 H new ATOM 0 HA THR A 35 11.778 23.180 10.302 1.00 0.28 H new ATOM 0 HB THR A 35 9.119 23.912 9.007 1.00 0.46 H new ATOM 0 HG1 THR A 35 8.864 25.092 11.083 1.00 0.50 H new ATOM 0 HG21 THR A 35 8.222 22.793 11.036 1.00 0.60 H new ATOM 0 HG22 THR A 35 9.330 21.698 10.175 1.00 0.60 H new ATOM 0 HG23 THR A 35 9.877 22.544 11.642 1.00 0.60 H new ATOM 536 N ILE A 36 12.232 21.729 8.346 1.00 0.12 N ATOM 537 CA ILE A 36 12.384 20.725 7.260 1.00 0.19 C ATOM 538 C ILE A 36 11.593 19.452 7.573 1.00 0.19 C ATOM 539 O ILE A 36 11.549 19.013 8.707 1.00 0.31 O ATOM 540 CB ILE A 36 13.887 20.426 7.152 1.00 0.26 C ATOM 541 CG1 ILE A 36 14.485 21.283 6.041 1.00 0.42 C ATOM 542 CG2 ILE A 36 14.144 18.949 6.807 1.00 0.26 C ATOM 543 CD1 ILE A 36 16.015 21.250 6.125 1.00 0.47 C ATOM 0 H ILE A 36 12.927 21.672 9.090 1.00 0.12 H new ATOM 0 HA ILE A 36 11.992 21.107 6.318 1.00 0.19 H new ATOM 0 HB ILE A 36 14.345 20.648 8.116 1.00 0.26 H new ATOM 0 HG12 ILE A 36 14.157 20.915 5.069 1.00 0.42 H new ATOM 0 HG13 ILE A 36 14.129 22.309 6.130 1.00 0.42 H new ATOM 0 HG21 ILE A 36 15.217 18.773 6.738 1.00 0.26 H new ATOM 0 HG22 ILE A 36 13.721 18.315 7.586 1.00 0.26 H new ATOM 0 HG23 ILE A 36 13.676 18.712 5.852 1.00 0.26 H new ATOM 0 HD11 ILE A 36 16.436 21.864 5.329 1.00 0.47 H new ATOM 0 HD12 ILE A 36 16.335 21.639 7.092 1.00 0.47 H new ATOM 0 HD13 ILE A 36 16.363 20.223 6.014 1.00 0.47 H new ATOM 555 N ILE A 37 10.973 18.891 6.556 1.00 0.21 N ATOM 556 CA ILE A 37 10.181 17.646 6.771 1.00 0.21 C ATOM 557 C ILE A 37 10.434 16.629 5.665 1.00 0.22 C ATOM 558 O ILE A 37 9.895 16.733 4.580 1.00 0.22 O ATOM 559 CB ILE A 37 8.679 17.972 6.806 1.00 0.25 C ATOM 560 CG1 ILE A 37 8.306 18.534 8.176 1.00 0.24 C ATOM 561 CG2 ILE A 37 7.881 16.668 6.602 1.00 0.27 C ATOM 562 CD1 ILE A 37 7.129 19.497 8.015 1.00 0.28 C ATOM 0 H ILE A 37 10.984 19.242 5.598 1.00 0.21 H new ATOM 0 HA ILE A 37 10.496 17.219 7.723 1.00 0.21 H new ATOM 0 HB ILE A 37 8.452 18.698 6.025 1.00 0.25 H new ATOM 0 HG12 ILE A 37 8.040 17.724 8.855 1.00 0.24 H new ATOM 0 HG13 ILE A 37 9.159 19.052 8.616 1.00 0.24 H new ATOM 0 HG21 ILE A 37 6.814 16.887 6.625 1.00 0.27 H new ATOM 0 HG22 ILE A 37 8.141 16.229 5.638 1.00 0.27 H new ATOM 0 HG23 ILE A 37 8.124 15.964 7.398 1.00 0.27 H new ATOM 0 HD11 ILE A 37 6.856 19.903 8.989 1.00 0.28 H new ATOM 0 HD12 ILE A 37 7.414 20.311 7.349 1.00 0.28 H new ATOM 0 HD13 ILE A 37 6.278 18.963 7.592 1.00 0.28 H new ATOM 574 N GLU A 38 11.271 15.672 5.961 1.00 0.22 N ATOM 575 CA GLU A 38 11.576 14.631 4.953 1.00 0.24 C ATOM 576 C GLU A 38 10.597 13.493 5.158 1.00 0.33 C ATOM 577 O GLU A 38 10.415 13.038 6.266 1.00 0.86 O ATOM 578 CB GLU A 38 12.998 14.117 5.188 1.00 0.16 C ATOM 579 CG GLU A 38 13.836 14.327 3.928 1.00 0.11 C ATOM 580 CD GLU A 38 13.280 13.461 2.796 1.00 0.21 C ATOM 581 OE1 GLU A 38 13.188 12.267 3.024 1.00 2.39 O ATOM 582 OE2 GLU A 38 12.980 14.044 1.767 1.00 1.99 O ATOM 0 H GLU A 38 11.752 15.571 6.855 1.00 0.22 H new ATOM 0 HA GLU A 38 11.496 15.031 3.942 1.00 0.24 H new ATOM 0 HB2 GLU A 38 13.451 14.642 6.029 1.00 0.16 H new ATOM 0 HB3 GLU A 38 12.974 13.059 5.448 1.00 0.16 H new ATOM 0 HG2 GLU A 38 13.820 15.378 3.638 1.00 0.11 H new ATOM 0 HG3 GLU A 38 14.876 14.066 4.122 1.00 0.11 H new ATOM 589 N ARG A 39 9.989 13.055 4.101 1.00 0.31 N ATOM 590 CA ARG A 39 9.013 11.948 4.235 1.00 0.24 C ATOM 591 C ARG A 39 9.197 10.912 3.129 1.00 0.24 C ATOM 592 O ARG A 39 9.871 11.158 2.148 1.00 0.38 O ATOM 593 CB ARG A 39 7.617 12.562 4.103 1.00 0.36 C ATOM 594 CG ARG A 39 7.703 13.842 3.255 1.00 0.54 C ATOM 595 CD ARG A 39 6.292 14.359 2.985 1.00 0.69 C ATOM 596 NE ARG A 39 6.002 15.481 3.918 1.00 0.48 N ATOM 597 CZ ARG A 39 6.088 16.711 3.492 1.00 0.47 C ATOM 598 NH1 ARG A 39 7.266 17.217 3.239 1.00 0.77 N ATOM 599 NH2 ARG A 39 4.989 17.393 3.331 1.00 0.91 N ATOM 0 H ARG A 39 10.123 13.412 3.155 1.00 0.31 H new ATOM 0 HA ARG A 39 9.154 11.449 5.194 1.00 0.24 H new ATOM 0 HB2 ARG A 39 6.936 11.849 3.638 1.00 0.36 H new ATOM 0 HB3 ARG A 39 7.213 12.792 5.089 1.00 0.36 H new ATOM 0 HG2 ARG A 39 8.288 14.600 3.777 1.00 0.54 H new ATOM 0 HG3 ARG A 39 8.214 13.636 2.315 1.00 0.54 H new ATOM 0 HD2 ARG A 39 6.206 14.696 1.952 1.00 0.69 H new ATOM 0 HD3 ARG A 39 5.565 13.558 3.121 1.00 0.69 H new ATOM 0 HE ARG A 39 5.738 15.290 4.884 1.00 0.48 H new ATOM 0 HH11 ARG A 39 8.104 16.651 3.375 1.00 0.77 H new ATOM 0 HH12 ARG A 39 7.348 18.177 2.905 1.00 0.77 H new ATOM 0 HH21 ARG A 39 4.087 16.963 3.537 1.00 0.91 H new ATOM 0 HH22 ARG A 39 5.031 18.357 2.999 1.00 0.91 H new ATOM 613 N GLY A 40 8.591 9.772 3.312 1.00 0.12 N ATOM 614 CA GLY A 40 8.719 8.699 2.279 1.00 0.12 C ATOM 615 C GLY A 40 8.742 7.313 2.936 1.00 0.05 C ATOM 616 O GLY A 40 8.478 7.182 4.113 1.00 0.12 O ATOM 0 H GLY A 40 8.018 9.535 4.122 1.00 0.12 H new ATOM 0 HA2 GLY A 40 7.886 8.761 1.578 1.00 0.12 H new ATOM 0 HA3 GLY A 40 9.632 8.849 1.703 1.00 0.12 H new ATOM 620 N CYS A 41 9.041 6.304 2.153 1.00 0.09 N ATOM 621 CA CYS A 41 9.085 4.918 2.719 1.00 0.20 C ATOM 622 C CYS A 41 10.521 4.471 3.001 1.00 0.28 C ATOM 623 O CYS A 41 11.392 4.648 2.171 1.00 0.25 O ATOM 624 CB CYS A 41 8.493 3.950 1.680 1.00 0.31 C ATOM 625 SG CYS A 41 7.559 2.524 2.290 1.00 0.21 S ATOM 0 H CYS A 41 9.254 6.378 1.158 1.00 0.09 H new ATOM 0 HA CYS A 41 8.522 4.914 3.652 1.00 0.20 H new ATOM 0 HB2 CYS A 41 7.838 4.523 1.023 1.00 0.31 H new ATOM 0 HB3 CYS A 41 9.312 3.576 1.066 1.00 0.31 H new ATOM 630 N GLY A 42 10.741 3.902 4.169 1.00 0.45 N ATOM 631 CA GLY A 42 12.127 3.432 4.515 1.00 0.60 C ATOM 632 C GLY A 42 12.710 4.128 5.758 1.00 0.48 C ATOM 633 O GLY A 42 13.661 4.874 5.649 1.00 0.64 O ATOM 0 H GLY A 42 10.033 3.745 4.887 1.00 0.45 H new ATOM 0 HA2 GLY A 42 12.107 2.356 4.685 1.00 0.60 H new ATOM 0 HA3 GLY A 42 12.786 3.608 3.665 1.00 0.60 H new ATOM 637 N CYS A 43 12.144 3.844 6.908 1.00 0.35 N ATOM 638 CA CYS A 43 12.641 4.468 8.182 1.00 0.32 C ATOM 639 C CYS A 43 14.184 4.625 8.188 1.00 0.36 C ATOM 640 O CYS A 43 14.897 3.665 8.408 1.00 0.30 O ATOM 641 CB CYS A 43 12.234 3.519 9.327 1.00 0.33 C ATOM 642 SG CYS A 43 11.616 4.263 10.861 1.00 2.01 S ATOM 0 H CYS A 43 11.357 3.205 7.022 1.00 0.35 H new ATOM 0 HA CYS A 43 12.212 5.464 8.290 1.00 0.32 H new ATOM 0 HB2 CYS A 43 11.465 2.846 8.947 1.00 0.33 H new ATOM 0 HB3 CYS A 43 13.099 2.905 9.577 1.00 0.33 H new ATOM 647 N PRO A 44 14.689 5.827 7.919 1.00 0.61 N ATOM 648 CA PRO A 44 16.148 6.059 7.905 1.00 0.70 C ATOM 649 C PRO A 44 16.689 6.345 9.308 1.00 0.71 C ATOM 650 O PRO A 44 15.935 6.621 10.220 1.00 0.72 O ATOM 651 CB PRO A 44 16.311 7.338 7.070 1.00 0.83 C ATOM 652 CG PRO A 44 14.926 8.032 7.027 1.00 1.08 C ATOM 653 CD PRO A 44 13.891 7.024 7.551 1.00 0.81 C ATOM 0 HA PRO A 44 16.680 5.190 7.519 1.00 0.70 H new ATOM 0 HB2 PRO A 44 17.058 7.996 7.514 1.00 0.83 H new ATOM 0 HB3 PRO A 44 16.654 7.100 6.063 1.00 0.83 H new ATOM 0 HG2 PRO A 44 14.929 8.933 7.640 1.00 1.08 H new ATOM 0 HG3 PRO A 44 14.682 8.339 6.010 1.00 1.08 H new ATOM 0 HD2 PRO A 44 13.351 7.421 8.411 1.00 0.81 H new ATOM 0 HD3 PRO A 44 13.148 6.787 6.790 1.00 0.81 H new ATOM 661 N THR A 45 17.989 6.273 9.455 1.00 0.77 N ATOM 662 CA THR A 45 18.582 6.545 10.790 1.00 0.81 C ATOM 663 C THR A 45 18.881 8.038 10.903 1.00 0.79 C ATOM 664 O THR A 45 19.203 8.670 9.916 1.00 0.97 O ATOM 665 CB THR A 45 19.885 5.751 10.927 1.00 1.00 C ATOM 666 OG1 THR A 45 19.916 4.885 9.807 1.00 1.11 O ATOM 667 CG2 THR A 45 19.822 4.813 12.136 1.00 1.11 C ATOM 0 H THR A 45 18.653 6.041 8.716 1.00 0.77 H new ATOM 0 HA THR A 45 17.889 6.249 11.577 1.00 0.81 H new ATOM 0 HB THR A 45 20.729 6.436 11.015 1.00 1.00 H new ATOM 0 HG1 THR A 45 20.733 4.345 9.834 1.00 1.11 H new ATOM 0 HG21 THR A 45 20.757 4.258 12.215 1.00 1.11 H new ATOM 0 HG22 THR A 45 19.669 5.398 13.043 1.00 1.11 H new ATOM 0 HG23 THR A 45 18.995 4.114 12.011 1.00 1.11 H new ATOM 675 N VAL A 46 18.770 8.576 12.090 1.00 0.69 N ATOM 676 CA VAL A 46 19.045 10.034 12.255 1.00 0.64 C ATOM 677 C VAL A 46 19.855 10.340 13.510 1.00 0.75 C ATOM 678 O VAL A 46 20.134 9.472 14.313 1.00 1.09 O ATOM 679 CB VAL A 46 17.698 10.749 12.373 1.00 0.48 C ATOM 680 CG1 VAL A 46 16.914 10.595 11.069 1.00 0.86 C ATOM 681 CG2 VAL A 46 16.890 10.121 13.514 1.00 0.39 C ATOM 0 H VAL A 46 18.505 8.078 12.940 1.00 0.69 H new ATOM 0 HA VAL A 46 19.626 10.370 11.396 1.00 0.64 H new ATOM 0 HB VAL A 46 17.870 11.806 12.573 1.00 0.48 H new ATOM 0 HG11 VAL A 46 15.955 11.106 11.158 1.00 0.86 H new ATOM 0 HG12 VAL A 46 17.483 11.032 10.249 1.00 0.86 H new ATOM 0 HG13 VAL A 46 16.744 9.537 10.869 1.00 0.86 H new ATOM 0 HG21 VAL A 46 15.929 10.628 13.601 1.00 0.39 H new ATOM 0 HG22 VAL A 46 16.725 9.064 13.304 1.00 0.39 H new ATOM 0 HG23 VAL A 46 17.441 10.224 14.449 1.00 0.39 H new ATOM 691 N LYS A 47 20.210 11.592 13.643 1.00 0.61 N ATOM 692 CA LYS A 47 21.002 12.022 14.822 1.00 0.69 C ATOM 693 C LYS A 47 20.062 12.381 15.982 1.00 0.58 C ATOM 694 O LYS A 47 18.961 12.842 15.754 1.00 0.43 O ATOM 695 CB LYS A 47 21.773 13.296 14.434 1.00 0.86 C ATOM 696 CG LYS A 47 22.664 13.023 13.222 1.00 0.79 C ATOM 697 CD LYS A 47 23.141 14.366 12.656 1.00 0.97 C ATOM 698 CE LYS A 47 24.156 14.120 11.541 1.00 1.05 C ATOM 699 NZ LYS A 47 23.800 14.913 10.331 1.00 2.73 N ATOM 0 H LYS A 47 19.982 12.334 12.981 1.00 0.61 H new ATOM 0 HA LYS A 47 21.673 11.218 15.125 1.00 0.69 H new ATOM 0 HB2 LYS A 47 21.072 14.099 14.206 1.00 0.86 H new ATOM 0 HB3 LYS A 47 22.381 13.632 15.274 1.00 0.86 H new ATOM 0 HG2 LYS A 47 23.517 12.409 13.510 1.00 0.79 H new ATOM 0 HG3 LYS A 47 22.112 12.467 12.464 1.00 0.79 H new ATOM 0 HD2 LYS A 47 22.293 14.932 12.271 1.00 0.97 H new ATOM 0 HD3 LYS A 47 23.592 14.966 13.446 1.00 0.97 H new ATOM 0 HE2 LYS A 47 25.154 14.394 11.882 1.00 1.05 H new ATOM 0 HE3 LYS A 47 24.184 13.059 11.293 1.00 1.05 H new ATOM 0 HZ1 LYS A 47 24.499 14.735 9.582 1.00 2.73 H new ATOM 0 HZ2 LYS A 47 22.856 14.632 9.997 1.00 2.73 H new ATOM 0 HZ3 LYS A 47 23.796 15.926 10.568 1.00 2.73 H new ATOM 713 N PRO A 48 20.497 12.177 17.212 1.00 0.71 N ATOM 714 CA PRO A 48 19.652 12.501 18.369 1.00 0.74 C ATOM 715 C PRO A 48 19.163 13.945 18.287 1.00 0.71 C ATOM 716 O PRO A 48 19.944 14.875 18.372 1.00 0.91 O ATOM 717 CB PRO A 48 20.568 12.318 19.591 1.00 1.00 C ATOM 718 CG PRO A 48 21.952 11.846 19.073 1.00 1.04 C ATOM 719 CD PRO A 48 21.830 11.636 17.557 1.00 0.89 C ATOM 0 HA PRO A 48 18.765 11.869 18.418 1.00 0.74 H new ATOM 0 HB2 PRO A 48 20.664 13.254 20.141 1.00 1.00 H new ATOM 0 HB3 PRO A 48 20.146 11.585 20.279 1.00 1.00 H new ATOM 0 HG2 PRO A 48 22.719 12.588 19.297 1.00 1.04 H new ATOM 0 HG3 PRO A 48 22.251 10.921 19.566 1.00 1.04 H new ATOM 0 HD2 PRO A 48 22.621 12.158 17.019 1.00 0.89 H new ATOM 0 HD3 PRO A 48 21.910 10.581 17.295 1.00 0.89 H new ATOM 727 N GLY A 49 17.878 14.100 18.126 1.00 0.52 N ATOM 728 CA GLY A 49 17.303 15.472 18.033 1.00 0.48 C ATOM 729 C GLY A 49 16.225 15.516 16.946 1.00 0.42 C ATOM 730 O GLY A 49 15.149 16.043 17.153 1.00 0.52 O ATOM 0 H GLY A 49 17.203 13.339 18.055 1.00 0.52 H new ATOM 0 HA2 GLY A 49 16.875 15.762 18.993 1.00 0.48 H new ATOM 0 HA3 GLY A 49 18.090 16.190 17.805 1.00 0.48 H new ATOM 734 N ILE A 50 16.539 14.955 15.807 1.00 0.30 N ATOM 735 CA ILE A 50 15.554 14.949 14.691 1.00 0.26 C ATOM 736 C ILE A 50 14.360 14.059 15.042 1.00 0.39 C ATOM 737 O ILE A 50 14.525 12.948 15.504 1.00 0.46 O ATOM 738 CB ILE A 50 16.262 14.404 13.444 1.00 0.23 C ATOM 739 CG1 ILE A 50 17.550 15.197 13.209 1.00 0.20 C ATOM 740 CG2 ILE A 50 15.347 14.581 12.223 1.00 0.17 C ATOM 741 CD1 ILE A 50 18.186 14.788 11.874 1.00 0.25 C ATOM 0 H ILE A 50 17.431 14.504 15.604 1.00 0.30 H new ATOM 0 HA ILE A 50 15.183 15.958 14.511 1.00 0.26 H new ATOM 0 HB ILE A 50 16.492 13.348 13.589 1.00 0.23 H new ATOM 0 HG12 ILE A 50 17.333 16.265 13.205 1.00 0.20 H new ATOM 0 HG13 ILE A 50 18.251 15.017 14.024 1.00 0.20 H new ATOM 0 HG21 ILE A 50 15.847 14.195 11.335 1.00 0.17 H new ATOM 0 HG22 ILE A 50 14.417 14.035 12.383 1.00 0.17 H new ATOM 0 HG23 ILE A 50 15.127 15.639 12.084 1.00 0.17 H new ATOM 0 HD11 ILE A 50 19.101 15.358 11.717 1.00 0.25 H new ATOM 0 HD12 ILE A 50 18.420 13.724 11.894 1.00 0.25 H new ATOM 0 HD13 ILE A 50 17.488 14.991 11.061 1.00 0.25 H new ATOM 753 N LYS A 51 13.178 14.569 14.819 1.00 0.52 N ATOM 754 CA LYS A 51 11.960 13.773 15.134 1.00 0.68 C ATOM 755 C LYS A 51 11.627 12.784 14.019 1.00 0.58 C ATOM 756 O LYS A 51 11.428 13.172 12.884 1.00 0.67 O ATOM 757 CB LYS A 51 10.781 14.741 15.286 1.00 0.74 C ATOM 758 CG LYS A 51 10.813 15.358 16.686 1.00 0.88 C ATOM 759 CD LYS A 51 10.385 16.823 16.597 1.00 1.24 C ATOM 760 CE LYS A 51 10.257 17.386 18.011 1.00 1.60 C ATOM 761 NZ LYS A 51 10.597 18.837 18.031 1.00 2.82 N ATOM 0 H LYS A 51 13.005 15.498 14.434 1.00 0.52 H new ATOM 0 HA LYS A 51 12.144 13.210 16.049 1.00 0.68 H new ATOM 0 HB2 LYS A 51 10.838 15.524 14.529 1.00 0.74 H new ATOM 0 HB3 LYS A 51 9.840 14.214 15.129 1.00 0.74 H new ATOM 0 HG2 LYS A 51 10.146 14.811 17.353 1.00 0.88 H new ATOM 0 HG3 LYS A 51 11.816 15.284 17.107 1.00 0.88 H new ATOM 0 HD2 LYS A 51 11.117 17.396 16.028 1.00 1.24 H new ATOM 0 HD3 LYS A 51 9.435 16.907 16.070 1.00 1.24 H new ATOM 0 HE2 LYS A 51 9.240 17.240 18.376 1.00 1.60 H new ATOM 0 HE3 LYS A 51 10.918 16.843 18.686 1.00 1.60 H new ATOM 0 HZ1 LYS A 51 10.504 19.202 19.000 1.00 2.82 H new ATOM 0 HZ2 LYS A 51 11.575 18.969 17.703 1.00 2.82 H new ATOM 0 HZ3 LYS A 51 9.949 19.354 17.403 1.00 2.82 H new ATOM 775 N LEU A 52 11.571 11.525 14.374 1.00 0.52 N ATOM 776 CA LEU A 52 11.251 10.476 13.366 1.00 0.50 C ATOM 777 C LEU A 52 10.013 9.698 13.804 1.00 0.53 C ATOM 778 O LEU A 52 10.053 8.959 14.768 1.00 0.81 O ATOM 779 CB LEU A 52 12.451 9.515 13.272 1.00 0.66 C ATOM 780 CG LEU A 52 12.061 8.242 12.501 1.00 0.96 C ATOM 781 CD1 LEU A 52 11.499 8.615 11.127 1.00 1.03 C ATOM 782 CD2 LEU A 52 13.308 7.378 12.307 1.00 1.02 C ATOM 0 H LEU A 52 11.734 11.181 15.320 1.00 0.52 H new ATOM 0 HA LEU A 52 11.055 10.937 12.398 1.00 0.50 H new ATOM 0 HB2 LEU A 52 13.283 10.010 12.771 1.00 0.66 H new ATOM 0 HB3 LEU A 52 12.793 9.251 14.273 1.00 0.66 H new ATOM 0 HG LEU A 52 11.305 7.696 13.065 1.00 0.96 H new ATOM 0 HD11 LEU A 52 11.225 7.708 10.587 1.00 1.03 H new ATOM 0 HD12 LEU A 52 10.617 9.243 11.253 1.00 1.03 H new ATOM 0 HD13 LEU A 52 12.254 9.160 10.561 1.00 1.03 H new ATOM 0 HD21 LEU A 52 13.042 6.473 11.761 1.00 1.02 H new ATOM 0 HD22 LEU A 52 14.054 7.937 11.741 1.00 1.02 H new ATOM 0 HD23 LEU A 52 13.718 7.108 13.280 1.00 1.02 H new ATOM 794 N SER A 53 8.944 9.877 13.079 1.00 0.24 N ATOM 795 CA SER A 53 7.683 9.165 13.419 1.00 0.23 C ATOM 796 C SER A 53 7.358 8.130 12.345 1.00 0.22 C ATOM 797 O SER A 53 6.752 8.445 11.337 1.00 0.29 O ATOM 798 CB SER A 53 6.549 10.198 13.479 1.00 0.21 C ATOM 799 OG SER A 53 7.132 11.385 12.965 1.00 1.20 O ATOM 0 H SER A 53 8.890 10.488 12.264 1.00 0.24 H new ATOM 0 HA SER A 53 7.794 8.657 14.377 1.00 0.23 H new ATOM 0 HB2 SER A 53 5.692 9.884 12.882 1.00 0.21 H new ATOM 0 HB3 SER A 53 6.192 10.339 14.499 1.00 0.21 H new ATOM 0 HG SER A 53 6.466 12.104 12.967 1.00 1.20 H new ATOM 805 N CYS A 54 7.776 6.913 12.579 1.00 0.36 N ATOM 806 CA CYS A 54 7.504 5.844 11.585 1.00 0.41 C ATOM 807 C CYS A 54 6.259 5.044 11.940 1.00 0.49 C ATOM 808 O CYS A 54 6.027 4.711 13.086 1.00 0.57 O ATOM 809 CB CYS A 54 8.718 4.909 11.528 1.00 0.60 C ATOM 810 SG CYS A 54 9.976 5.289 10.280 1.00 0.76 S ATOM 0 H CYS A 54 8.290 6.619 13.410 1.00 0.36 H new ATOM 0 HA CYS A 54 7.328 6.310 10.615 1.00 0.41 H new ATOM 0 HB2 CYS A 54 9.197 4.913 12.507 1.00 0.60 H new ATOM 0 HB3 CYS A 54 8.359 3.895 11.352 1.00 0.60 H new ATOM 815 N CYS A 55 5.490 4.753 10.927 1.00 0.52 N ATOM 816 CA CYS A 55 4.238 3.977 11.129 1.00 0.67 C ATOM 817 C CYS A 55 4.152 2.827 10.126 1.00 0.95 C ATOM 818 O CYS A 55 5.089 2.570 9.395 1.00 1.98 O ATOM 819 CB CYS A 55 3.050 4.922 10.902 1.00 0.64 C ATOM 820 SG CYS A 55 2.357 4.996 9.232 1.00 2.58 S ATOM 0 H CYS A 55 5.678 5.022 9.961 1.00 0.52 H new ATOM 0 HA CYS A 55 4.225 3.564 12.138 1.00 0.67 H new ATOM 0 HB2 CYS A 55 2.252 4.632 11.586 1.00 0.64 H new ATOM 0 HB3 CYS A 55 3.361 5.928 11.183 1.00 0.64 H new ATOM 825 N GLU A 56 3.021 2.170 10.103 1.00 0.23 N ATOM 826 CA GLU A 56 2.841 1.030 9.160 1.00 0.28 C ATOM 827 C GLU A 56 1.485 1.098 8.475 1.00 0.38 C ATOM 828 O GLU A 56 0.842 0.089 8.260 1.00 0.50 O ATOM 829 CB GLU A 56 2.923 -0.261 9.973 1.00 0.38 C ATOM 830 CG GLU A 56 4.115 -0.152 10.918 1.00 0.42 C ATOM 831 CD GLU A 56 4.374 -1.511 11.570 1.00 0.61 C ATOM 832 OE1 GLU A 56 3.394 -2.111 11.979 1.00 1.77 O ATOM 833 OE2 GLU A 56 5.538 -1.874 11.621 1.00 2.70 O ATOM 0 H GLU A 56 2.217 2.374 10.696 1.00 0.23 H new ATOM 0 HA GLU A 56 3.613 1.068 8.391 1.00 0.28 H new ATOM 0 HB2 GLU A 56 2.003 -0.414 10.537 1.00 0.38 H new ATOM 0 HB3 GLU A 56 3.039 -1.120 9.312 1.00 0.38 H new ATOM 0 HG2 GLU A 56 4.999 0.175 10.370 1.00 0.42 H new ATOM 0 HG3 GLU A 56 3.919 0.599 11.683 1.00 0.42 H new ATOM 840 N SER A 57 1.085 2.296 8.155 1.00 0.44 N ATOM 841 CA SER A 57 -0.228 2.488 7.480 1.00 0.63 C ATOM 842 C SER A 57 -0.062 3.251 6.166 1.00 0.73 C ATOM 843 O SER A 57 1.039 3.443 5.689 1.00 1.65 O ATOM 844 CB SER A 57 -1.126 3.305 8.413 1.00 0.69 C ATOM 845 OG SER A 57 -0.439 3.288 9.658 1.00 2.31 O ATOM 0 H SER A 57 1.611 3.152 8.332 1.00 0.44 H new ATOM 0 HA SER A 57 -0.664 1.513 7.261 1.00 0.63 H new ATOM 0 HB2 SER A 57 -1.261 4.322 8.046 1.00 0.69 H new ATOM 0 HB3 SER A 57 -2.119 2.863 8.499 1.00 0.69 H new ATOM 0 HG SER A 57 0.316 3.912 9.624 1.00 2.31 H new ATOM 851 N GLU A 58 -1.163 3.670 5.606 1.00 0.37 N ATOM 852 CA GLU A 58 -1.093 4.419 4.326 1.00 0.45 C ATOM 853 C GLU A 58 -1.009 5.923 4.574 1.00 0.35 C ATOM 854 O GLU A 58 -1.535 6.415 5.551 1.00 0.38 O ATOM 855 CB GLU A 58 -2.362 4.123 3.522 1.00 0.61 C ATOM 856 CG GLU A 58 -2.389 2.639 3.154 1.00 1.85 C ATOM 857 CD GLU A 58 -3.734 2.304 2.511 1.00 2.12 C ATOM 858 OE1 GLU A 58 -3.872 2.631 1.343 1.00 3.41 O ATOM 859 OE2 GLU A 58 -4.549 1.742 3.223 1.00 2.45 O ATOM 0 H GLU A 58 -2.102 3.526 5.979 1.00 0.37 H new ATOM 0 HA GLU A 58 -0.201 4.107 3.783 1.00 0.45 H new ATOM 0 HB2 GLU A 58 -3.245 4.381 4.106 1.00 0.61 H new ATOM 0 HB3 GLU A 58 -2.386 4.734 2.620 1.00 0.61 H new ATOM 0 HG2 GLU A 58 -1.576 2.408 2.466 1.00 1.85 H new ATOM 0 HG3 GLU A 58 -2.236 2.029 4.044 1.00 1.85 H new ATOM 866 N VAL A 59 -0.354 6.611 3.666 1.00 0.24 N ATOM 867 CA VAL A 59 -0.197 8.093 3.788 1.00 0.14 C ATOM 868 C VAL A 59 -0.247 8.564 5.242 1.00 0.22 C ATOM 869 O VAL A 59 -1.240 9.112 5.680 1.00 0.52 O ATOM 870 CB VAL A 59 -1.335 8.773 3.006 1.00 0.20 C ATOM 871 CG1 VAL A 59 -1.001 8.771 1.508 1.00 0.18 C ATOM 872 CG2 VAL A 59 -2.642 8.014 3.231 1.00 0.32 C ATOM 0 H VAL A 59 0.081 6.203 2.839 1.00 0.24 H new ATOM 0 HA VAL A 59 0.780 8.362 3.386 1.00 0.14 H new ATOM 0 HB VAL A 59 -1.446 9.799 3.356 1.00 0.20 H new ATOM 0 HG11 VAL A 59 -1.807 9.253 0.955 1.00 0.18 H new ATOM 0 HG12 VAL A 59 -0.071 9.315 1.342 1.00 0.18 H new ATOM 0 HG13 VAL A 59 -0.887 7.744 1.162 1.00 0.18 H new ATOM 0 HG21 VAL A 59 -3.445 8.499 2.676 1.00 0.32 H new ATOM 0 HG22 VAL A 59 -2.530 6.987 2.885 1.00 0.32 H new ATOM 0 HG23 VAL A 59 -2.885 8.014 4.294 1.00 0.32 H new ATOM 882 N CYS A 60 0.829 8.339 5.959 1.00 0.34 N ATOM 883 CA CYS A 60 0.875 8.765 7.387 1.00 0.37 C ATOM 884 C CYS A 60 2.073 9.679 7.645 1.00 0.37 C ATOM 885 O CYS A 60 2.519 9.821 8.766 1.00 0.38 O ATOM 886 CB CYS A 60 0.998 7.514 8.268 1.00 0.43 C ATOM 887 SG CYS A 60 2.660 6.906 8.646 1.00 0.51 S ATOM 0 H CYS A 60 1.673 7.880 5.615 1.00 0.34 H new ATOM 0 HA CYS A 60 -0.036 9.315 7.622 1.00 0.37 H new ATOM 0 HB2 CYS A 60 0.494 7.719 9.212 1.00 0.43 H new ATOM 0 HB3 CYS A 60 0.449 6.707 7.782 1.00 0.43 H new ATOM 892 N ASN A 61 2.569 10.278 6.593 1.00 0.36 N ATOM 893 CA ASN A 61 3.737 11.194 6.735 1.00 0.36 C ATOM 894 C ASN A 61 3.484 12.489 5.991 1.00 0.47 C ATOM 895 O ASN A 61 3.730 12.596 4.811 1.00 0.57 O ATOM 896 CB ASN A 61 4.976 10.537 6.140 1.00 0.35 C ATOM 897 CG ASN A 61 4.642 9.920 4.777 1.00 0.45 C ATOM 898 OD1 ASN A 61 3.512 9.574 4.496 1.00 0.88 O ATOM 899 ND2 ASN A 61 5.597 9.765 3.904 1.00 0.22 N ATOM 0 H ASN A 61 2.215 10.172 5.642 1.00 0.36 H new ATOM 0 HA ASN A 61 3.886 11.401 7.795 1.00 0.36 H new ATOM 0 HB2 ASN A 61 5.771 11.275 6.029 1.00 0.35 H new ATOM 0 HB3 ASN A 61 5.348 9.767 6.815 1.00 0.35 H new ATOM 0 HD21 ASN A 61 5.393 9.356 2.992 1.00 0.22 H new ATOM 0 HD22 ASN A 61 6.548 10.053 4.132 1.00 0.22 H new ATOM 906 N ASN A 62 3.006 13.445 6.711 1.00 0.53 N ATOM 907 CA ASN A 62 2.717 14.759 6.088 1.00 0.69 C ATOM 908 C ASN A 62 3.902 15.705 6.257 1.00 0.67 C ATOM 909 O ASN A 62 3.700 16.880 5.995 1.00 2.32 O ATOM 910 CB ASN A 62 1.485 15.369 6.775 1.00 0.83 C ATOM 911 CG ASN A 62 1.558 15.113 8.283 1.00 2.71 C ATOM 912 OD1 ASN A 62 0.866 14.268 8.815 1.00 4.18 O ATOM 913 ND2 ASN A 62 2.381 15.821 9.009 1.00 3.77 N ATOM 914 OXT ASN A 62 4.946 15.200 6.637 1.00 2.24 O ATOM 0 H ASN A 62 2.800 13.379 7.708 1.00 0.53 H new ATOM 0 HA ASN A 62 2.532 14.617 5.023 1.00 0.69 H new ATOM 0 HB2 ASN A 62 1.440 16.440 6.580 1.00 0.83 H new ATOM 0 HB3 ASN A 62 0.574 14.932 6.365 1.00 0.83 H new ATOM 0 HD21 ASN A 62 2.439 15.662 10.015 1.00 3.77 H new ATOM 0 HD22 ASN A 62 2.965 16.532 8.570 1.00 3.77 H new TER 921 ASN A 62