USER MOD reduce.3.24.130724 H: found=0, std=0, add=730, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 730 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 28 TYR OH : rot -125:sc= 0.466 USER MOD Set 1.2: A 37 MET CE :methyl 145:sc= -0.0629 (180deg=-2.6!) USER MOD Set 1.3: A 64 HIS :FLIP no HD1:sc= 0 F(o=-2.6,f=0.4) USER MOD Single : A 7 LYS NZ :NH3+ -122:sc= 0.464 (180deg=-0.0946) USER MOD Single : A 11 ASN : amide:sc= -0.458 K(o=-0.46,f=-6.4!) USER MOD Single : A 14 LYS NZ :NH3+ 170:sc=-0.00251 (180deg=-0.0853) USER MOD Single : A 19 THR OG1 : rot -122:sc= 1.25 USER MOD Single : A 22 HIS : no HE2:sc= 1.18 K(o=1.2,f=-4.5!) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= -0.507 (180deg=-0.993) USER MOD Single : A 30 MET CE :methyl -143:sc= -0.224 (180deg=-0.835) USER MOD Single : A 32 ASN : amide:sc= -0.762 X(o=-0.76,f=-1.1) USER MOD Single : A 33 ASN : amide:sc= -0.249 K(o=-0.25,f=-0.79) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -1.24 X(o=-1.2,f=-1.1) USER MOD Single : A 42 THR OG1 : rot 116:sc= 0.429 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.0528 USER MOD Single : A 48 LYS NZ :NH3+ 155:sc= -0.939! (180deg=-2.98!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS :FLIP no HE2:sc= 0.18 F(o=-0.67,f=0.18) USER MOD Single : A 58 CYS SG : rot -76:sc= -0.08 USER MOD Single : A 66 SER OG : rot -98:sc= 1.23 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.358 F(o=-1.6,f=-0.36) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 CYS SG : rot 10:sc= -5.85! USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 78 TYR OH : rot 30:sc= 0 USER MOD Single : A 80 SER OG : rot -70:sc= -2.31! USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 ASN : amide:sc= -1.03! C(o=-1!,f=-3.9!) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 HIS : no HD1:sc= -0.151 X(o=-0.15,f=-0.0075) USER MOD Single : A 96 SER OG : rot 180:sc= -0.802 USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 11.755 0.858 -8.655 1.00 0.66 N ATOM 74 CA PRO A 6 11.911 0.018 -7.479 1.00 0.47 C ATOM 75 C PRO A 6 11.488 -1.415 -7.768 1.00 0.48 C ATOM 76 O PRO A 6 10.667 -1.666 -8.650 1.00 0.62 O ATOM 77 CB PRO A 6 10.971 0.656 -6.459 1.00 0.59 C ATOM 78 CG PRO A 6 9.880 1.256 -7.275 1.00 0.87 C ATOM 79 CD PRO A 6 10.481 1.608 -8.611 1.00 0.84 C ATOM 0 HA PRO A 6 12.945 -0.038 -7.137 1.00 0.47 H new ATOM 0 HB2 PRO A 6 10.582 -0.085 -5.761 1.00 0.59 H new ATOM 0 HB3 PRO A 6 11.485 1.413 -5.866 1.00 0.59 H new ATOM 0 HG2 PRO A 6 9.055 0.553 -7.395 1.00 0.87 H new ATOM 0 HG3 PRO A 6 9.475 2.143 -6.787 1.00 0.87 H new ATOM 0 HD2 PRO A 6 9.823 1.320 -9.430 1.00 0.84 H new ATOM 0 HD3 PRO A 6 10.649 2.681 -8.700 1.00 0.84 H new ATOM 87 N LYS A 7 12.043 -2.353 -7.030 1.00 0.45 N ATOM 88 CA LYS A 7 11.708 -3.749 -7.205 1.00 0.52 C ATOM 89 C LYS A 7 10.964 -4.213 -5.977 1.00 0.42 C ATOM 90 O LYS A 7 11.564 -4.672 -5.009 1.00 0.42 O ATOM 91 CB LYS A 7 12.958 -4.608 -7.427 1.00 0.65 C ATOM 92 CG LYS A 7 13.040 -5.247 -8.810 1.00 1.24 C ATOM 93 CD LYS A 7 13.866 -4.419 -9.790 1.00 1.37 C ATOM 94 CE LYS A 7 13.224 -3.076 -10.098 1.00 1.70 C ATOM 95 NZ LYS A 7 11.929 -3.216 -10.815 1.00 2.49 N ATOM 0 H LYS A 7 12.732 -2.172 -6.300 1.00 0.45 H new ATOM 0 HA LYS A 7 11.085 -3.858 -8.093 1.00 0.52 H new ATOM 0 HB2 LYS A 7 13.842 -3.990 -7.272 1.00 0.65 H new ATOM 0 HB3 LYS A 7 12.983 -5.395 -6.673 1.00 0.65 H new ATOM 0 HG2 LYS A 7 13.477 -6.242 -8.721 1.00 1.24 H new ATOM 0 HG3 LYS A 7 12.033 -5.376 -9.207 1.00 1.24 H new ATOM 0 HD2 LYS A 7 14.861 -4.257 -9.376 1.00 1.37 H new ATOM 0 HD3 LYS A 7 13.994 -4.979 -10.717 1.00 1.37 H new ATOM 0 HE2 LYS A 7 13.064 -2.532 -9.167 1.00 1.70 H new ATOM 0 HE3 LYS A 7 13.908 -2.480 -10.702 1.00 1.70 H new ATOM 0 HZ1 LYS A 7 11.977 -2.707 -11.721 1.00 2.49 H new ATOM 0 HZ2 LYS A 7 11.738 -4.223 -10.993 1.00 2.49 H new ATOM 0 HZ3 LYS A 7 11.165 -2.816 -10.233 1.00 2.49 H new ATOM 109 N ILE A 8 9.660 -4.033 -6.000 1.00 0.41 N ATOM 110 CA ILE A 8 8.862 -4.300 -4.827 1.00 0.34 C ATOM 111 C ILE A 8 8.533 -5.788 -4.741 1.00 0.36 C ATOM 112 O ILE A 8 7.794 -6.333 -5.566 1.00 0.48 O ATOM 113 CB ILE A 8 7.567 -3.461 -4.804 1.00 0.45 C ATOM 114 CG1 ILE A 8 7.851 -1.996 -5.192 1.00 0.72 C ATOM 115 CG2 ILE A 8 6.955 -3.526 -3.414 1.00 0.36 C ATOM 116 CD1 ILE A 8 8.733 -1.256 -4.211 1.00 0.39 C ATOM 0 H ILE A 8 9.136 -3.706 -6.812 1.00 0.41 H new ATOM 0 HA ILE A 8 9.451 -4.011 -3.957 1.00 0.34 H new ATOM 0 HB ILE A 8 6.868 -3.870 -5.533 1.00 0.45 H new ATOM 0 HG12 ILE A 8 8.323 -1.977 -6.174 1.00 0.72 H new ATOM 0 HG13 ILE A 8 6.903 -1.466 -5.283 1.00 0.72 H new ATOM 0 HG21 ILE A 8 6.039 -2.935 -3.392 1.00 0.36 H new ATOM 0 HG22 ILE A 8 6.724 -4.562 -3.166 1.00 0.36 H new ATOM 0 HG23 ILE A 8 7.662 -3.128 -2.686 1.00 0.36 H new ATOM 0 HD11 ILE A 8 8.884 -0.233 -4.557 1.00 0.39 H new ATOM 0 HD12 ILE A 8 8.255 -1.241 -3.232 1.00 0.39 H new ATOM 0 HD13 ILE A 8 9.697 -1.760 -4.136 1.00 0.39 H new ATOM 128 N VAL A 9 9.110 -6.431 -3.744 1.00 0.31 N ATOM 129 CA VAL A 9 9.019 -7.871 -3.565 1.00 0.36 C ATOM 130 C VAL A 9 7.818 -8.232 -2.714 1.00 0.34 C ATOM 131 O VAL A 9 7.527 -7.562 -1.732 1.00 0.47 O ATOM 132 CB VAL A 9 10.288 -8.404 -2.874 1.00 0.41 C ATOM 133 CG1 VAL A 9 10.260 -9.917 -2.742 1.00 0.89 C ATOM 134 CG2 VAL A 9 11.518 -7.950 -3.626 1.00 0.86 C ATOM 0 H VAL A 9 9.663 -5.964 -3.025 1.00 0.31 H new ATOM 0 HA VAL A 9 8.914 -8.323 -4.551 1.00 0.36 H new ATOM 0 HB VAL A 9 10.322 -7.993 -1.865 1.00 0.41 H new ATOM 0 HG11 VAL A 9 11.172 -10.256 -2.250 1.00 0.89 H new ATOM 0 HG12 VAL A 9 9.395 -10.215 -2.149 1.00 0.89 H new ATOM 0 HG13 VAL A 9 10.193 -10.367 -3.732 1.00 0.89 H new ATOM 0 HG21 VAL A 9 12.410 -8.332 -3.129 1.00 0.86 H new ATOM 0 HG22 VAL A 9 11.481 -8.329 -4.647 1.00 0.86 H new ATOM 0 HG23 VAL A 9 11.552 -6.861 -3.645 1.00 0.86 H new ATOM 144 N TRP A 10 7.126 -9.288 -3.085 1.00 0.33 N ATOM 145 CA TRP A 10 6.020 -9.760 -2.284 1.00 0.31 C ATOM 146 C TRP A 10 6.463 -10.908 -1.388 1.00 0.34 C ATOM 147 O TRP A 10 7.006 -11.913 -1.852 1.00 0.42 O ATOM 148 CB TRP A 10 4.846 -10.184 -3.168 1.00 0.38 C ATOM 149 CG TRP A 10 3.671 -10.710 -2.388 1.00 0.41 C ATOM 150 CD1 TRP A 10 3.298 -10.345 -1.124 1.00 0.40 C ATOM 151 CD2 TRP A 10 2.713 -11.683 -2.818 1.00 0.50 C ATOM 152 NE1 TRP A 10 2.182 -11.039 -0.737 1.00 0.46 N ATOM 153 CE2 TRP A 10 1.798 -11.865 -1.762 1.00 0.52 C ATOM 154 CE3 TRP A 10 2.539 -12.422 -3.993 1.00 0.60 C ATOM 155 CZ2 TRP A 10 0.729 -12.752 -1.845 1.00 0.62 C ATOM 156 CZ3 TRP A 10 1.477 -13.303 -4.075 1.00 0.71 C ATOM 157 CH2 TRP A 10 0.582 -13.461 -3.009 1.00 0.72 C ATOM 0 H TRP A 10 7.308 -9.831 -3.929 1.00 0.33 H new ATOM 0 HA TRP A 10 5.683 -8.939 -1.651 1.00 0.31 H new ATOM 0 HB2 TRP A 10 4.524 -9.331 -3.765 1.00 0.38 H new ATOM 0 HB3 TRP A 10 5.184 -10.952 -3.864 1.00 0.38 H new ATOM 0 HD1 TRP A 10 3.810 -9.613 -0.517 1.00 0.40 H new ATOM 0 HE1 TRP A 10 1.714 -10.955 0.165 1.00 0.46 H new ATOM 0 HE3 TRP A 10 3.222 -12.306 -4.821 1.00 0.60 H new ATOM 0 HZ2 TRP A 10 0.040 -12.877 -1.022 1.00 0.62 H new ATOM 0 HZ3 TRP A 10 1.335 -13.880 -4.977 1.00 0.71 H new ATOM 0 HH2 TRP A 10 -0.240 -14.155 -3.106 1.00 0.72 H new ATOM 168 N ASN A 11 6.253 -10.726 -0.100 1.00 0.34 N ATOM 169 CA ASN A 11 6.474 -11.770 0.879 1.00 0.43 C ATOM 170 C ASN A 11 5.125 -12.344 1.285 1.00 0.45 C ATOM 171 O ASN A 11 4.438 -11.760 2.115 1.00 0.46 O ATOM 172 CB ASN A 11 7.187 -11.209 2.109 1.00 0.47 C ATOM 173 CG ASN A 11 7.700 -12.305 3.032 1.00 0.63 C ATOM 174 OD1 ASN A 11 7.094 -13.370 3.164 1.00 1.39 O ATOM 175 ND2 ASN A 11 8.825 -12.052 3.677 1.00 1.08 N ATOM 0 H ASN A 11 5.923 -9.847 0.298 1.00 0.34 H new ATOM 0 HA ASN A 11 7.102 -12.549 0.446 1.00 0.43 H new ATOM 0 HB2 ASN A 11 8.023 -10.587 1.789 1.00 0.47 H new ATOM 0 HB3 ASN A 11 6.502 -10.564 2.660 1.00 0.47 H new ATOM 0 HD21 ASN A 11 9.219 -12.750 4.309 1.00 1.08 H new ATOM 0 HD22 ASN A 11 9.300 -11.159 3.543 1.00 1.08 H new ATOM 182 N GLU A 12 4.731 -13.458 0.681 1.00 0.53 N ATOM 183 CA GLU A 12 3.422 -14.047 0.956 1.00 0.59 C ATOM 184 C GLU A 12 3.359 -14.615 2.371 1.00 0.62 C ATOM 185 O GLU A 12 2.281 -14.790 2.932 1.00 0.65 O ATOM 186 CB GLU A 12 3.076 -15.131 -0.070 1.00 0.76 C ATOM 187 CG GLU A 12 4.020 -16.322 -0.071 1.00 1.09 C ATOM 188 CD GLU A 12 3.630 -17.364 -1.099 1.00 1.43 C ATOM 189 OE1 GLU A 12 2.703 -18.156 -0.830 1.00 1.71 O ATOM 190 OE2 GLU A 12 4.245 -17.396 -2.183 1.00 1.92 O ATOM 0 H GLU A 12 5.293 -13.971 0.002 1.00 0.53 H new ATOM 0 HA GLU A 12 2.682 -13.251 0.874 1.00 0.59 H new ATOM 0 HB2 GLU A 12 2.064 -15.486 0.123 1.00 0.76 H new ATOM 0 HB3 GLU A 12 3.073 -14.685 -1.064 1.00 0.76 H new ATOM 0 HG2 GLU A 12 5.035 -15.978 -0.272 1.00 1.09 H new ATOM 0 HG3 GLU A 12 4.028 -16.777 0.919 1.00 1.09 H new ATOM 197 N GLY A 13 4.520 -14.894 2.942 1.00 0.65 N ATOM 198 CA GLY A 13 4.576 -15.359 4.312 1.00 0.73 C ATOM 199 C GLY A 13 4.212 -14.262 5.292 1.00 0.70 C ATOM 200 O GLY A 13 3.472 -14.488 6.247 1.00 0.80 O ATOM 0 H GLY A 13 5.426 -14.807 2.481 1.00 0.65 H new ATOM 0 HA2 GLY A 13 3.895 -16.201 4.439 1.00 0.73 H new ATOM 0 HA3 GLY A 13 5.579 -15.725 4.531 1.00 0.73 H new ATOM 204 N LYS A 14 4.721 -13.065 5.040 1.00 0.59 N ATOM 205 CA LYS A 14 4.441 -11.917 5.897 1.00 0.59 C ATOM 206 C LYS A 14 3.265 -11.120 5.348 1.00 0.51 C ATOM 207 O LYS A 14 2.827 -10.148 5.960 1.00 0.55 O ATOM 208 CB LYS A 14 5.667 -11.004 5.992 1.00 0.61 C ATOM 209 CG LYS A 14 6.939 -11.712 6.427 1.00 0.86 C ATOM 210 CD LYS A 14 6.786 -12.393 7.777 1.00 1.21 C ATOM 211 CE LYS A 14 8.068 -13.098 8.184 1.00 1.26 C ATOM 212 NZ LYS A 14 9.170 -12.141 8.476 1.00 1.79 N ATOM 0 H LYS A 14 5.331 -12.861 4.248 1.00 0.59 H new ATOM 0 HA LYS A 14 4.194 -12.291 6.891 1.00 0.59 H new ATOM 0 HB2 LYS A 14 5.837 -10.540 5.020 1.00 0.61 H new ATOM 0 HB3 LYS A 14 5.453 -10.200 6.696 1.00 0.61 H new ATOM 0 HG2 LYS A 14 7.214 -12.454 5.677 1.00 0.86 H new ATOM 0 HG3 LYS A 14 7.755 -10.991 6.476 1.00 0.86 H new ATOM 0 HD2 LYS A 14 6.519 -11.654 8.532 1.00 1.21 H new ATOM 0 HD3 LYS A 14 5.969 -13.114 7.733 1.00 1.21 H new ATOM 0 HE2 LYS A 14 7.879 -13.711 9.065 1.00 1.26 H new ATOM 0 HE3 LYS A 14 8.378 -13.773 7.386 1.00 1.26 H new ATOM 0 HZ1 LYS A 14 9.967 -12.650 8.909 1.00 1.79 H new ATOM 0 HZ2 LYS A 14 9.485 -11.694 7.591 1.00 1.79 H new ATOM 0 HZ3 LYS A 14 8.830 -11.409 9.132 1.00 1.79 H new ATOM 226 N ARG A 15 2.767 -11.548 4.187 1.00 0.45 N ATOM 227 CA ARG A 15 1.687 -10.853 3.483 1.00 0.44 C ATOM 228 C ARG A 15 2.094 -9.411 3.186 1.00 0.37 C ATOM 229 O ARG A 15 1.276 -8.500 3.281 1.00 0.52 O ATOM 230 CB ARG A 15 0.406 -10.844 4.322 1.00 0.56 C ATOM 231 CG ARG A 15 0.044 -12.179 4.948 1.00 0.66 C ATOM 232 CD ARG A 15 -1.086 -12.009 5.952 1.00 0.87 C ATOM 233 NE ARG A 15 -0.822 -10.907 6.881 1.00 1.83 N ATOM 234 CZ ARG A 15 -0.798 -11.033 8.207 1.00 2.36 C ATOM 235 NH1 ARG A 15 -1.030 -12.215 8.770 1.00 2.32 N ATOM 236 NH2 ARG A 15 -0.531 -9.976 8.971 1.00 3.42 N ATOM 0 H ARG A 15 3.100 -12.385 3.708 1.00 0.45 H new ATOM 0 HA ARG A 15 1.500 -11.385 2.550 1.00 0.44 H new ATOM 0 HB2 ARG A 15 0.513 -10.104 5.115 1.00 0.56 H new ATOM 0 HB3 ARG A 15 -0.422 -10.518 3.692 1.00 0.56 H new ATOM 0 HG2 ARG A 15 -0.255 -12.882 4.171 1.00 0.66 H new ATOM 0 HG3 ARG A 15 0.917 -12.604 5.443 1.00 0.66 H new ATOM 0 HD2 ARG A 15 -2.020 -11.822 5.421 1.00 0.87 H new ATOM 0 HD3 ARG A 15 -1.217 -12.934 6.513 1.00 0.87 H new ATOM 0 HE ARG A 15 -0.645 -9.983 6.487 1.00 1.83 H new ATOM 0 HH11 ARG A 15 -1.227 -13.028 8.186 1.00 2.32 H new ATOM 0 HH12 ARG A 15 -1.011 -12.309 9.786 1.00 2.32 H new ATOM 0 HH21 ARG A 15 -0.345 -9.070 8.541 1.00 3.42 H new ATOM 0 HH22 ARG A 15 -0.513 -10.072 9.986 1.00 3.42 H new ATOM 250 N ARG A 16 3.348 -9.203 2.808 1.00 0.27 N ATOM 251 CA ARG A 16 3.869 -7.848 2.701 1.00 0.24 C ATOM 252 C ARG A 16 4.601 -7.614 1.384 1.00 0.23 C ATOM 253 O ARG A 16 4.974 -8.554 0.692 1.00 0.29 O ATOM 254 CB ARG A 16 4.815 -7.563 3.871 1.00 0.33 C ATOM 255 CG ARG A 16 6.234 -8.075 3.663 1.00 0.55 C ATOM 256 CD ARG A 16 7.136 -7.684 4.821 1.00 0.68 C ATOM 257 NE ARG A 16 8.551 -7.915 4.527 1.00 0.91 N ATOM 258 CZ ARG A 16 9.542 -7.585 5.352 1.00 1.02 C ATOM 259 NH1 ARG A 16 9.272 -7.091 6.553 1.00 1.02 N ATOM 260 NH2 ARG A 16 10.804 -7.774 4.984 1.00 1.86 N ATOM 0 H ARG A 16 4.013 -9.941 2.574 1.00 0.27 H new ATOM 0 HA ARG A 16 3.018 -7.168 2.731 1.00 0.24 H new ATOM 0 HB2 ARG A 16 4.850 -6.487 4.042 1.00 0.33 H new ATOM 0 HB3 ARG A 16 4.406 -8.016 4.774 1.00 0.33 H new ATOM 0 HG2 ARG A 16 6.220 -9.160 3.560 1.00 0.55 H new ATOM 0 HG3 ARG A 16 6.636 -7.672 2.734 1.00 0.55 H new ATOM 0 HD2 ARG A 16 6.984 -6.631 5.057 1.00 0.68 H new ATOM 0 HD3 ARG A 16 6.854 -8.253 5.707 1.00 0.68 H new ATOM 0 HE ARG A 16 8.792 -8.354 3.638 1.00 0.91 H new ATOM 0 HH11 ARG A 16 8.303 -6.963 6.846 1.00 1.02 H new ATOM 0 HH12 ARG A 16 10.033 -6.839 7.184 1.00 1.02 H new ATOM 0 HH21 ARG A 16 11.014 -8.172 4.069 1.00 1.86 H new ATOM 0 HH22 ARG A 16 11.563 -7.521 5.617 1.00 1.86 H new ATOM 274 N PHE A 17 4.800 -6.346 1.059 1.00 0.23 N ATOM 275 CA PHE A 17 5.596 -5.949 -0.090 1.00 0.24 C ATOM 276 C PHE A 17 6.815 -5.174 0.384 1.00 0.30 C ATOM 277 O PHE A 17 6.686 -4.178 1.089 1.00 0.55 O ATOM 278 CB PHE A 17 4.798 -5.075 -1.062 1.00 0.28 C ATOM 279 CG PHE A 17 3.568 -5.721 -1.623 1.00 0.29 C ATOM 280 CD1 PHE A 17 3.663 -6.839 -2.433 1.00 0.33 C ATOM 281 CD2 PHE A 17 2.315 -5.203 -1.345 1.00 0.34 C ATOM 282 CE1 PHE A 17 2.530 -7.430 -2.955 1.00 0.39 C ATOM 283 CE2 PHE A 17 1.179 -5.789 -1.864 1.00 0.40 C ATOM 284 CZ PHE A 17 1.285 -6.904 -2.671 1.00 0.41 C ATOM 0 H PHE A 17 4.413 -5.563 1.586 1.00 0.23 H new ATOM 0 HA PHE A 17 5.896 -6.856 -0.615 1.00 0.24 H new ATOM 0 HB2 PHE A 17 4.508 -4.158 -0.550 1.00 0.28 H new ATOM 0 HB3 PHE A 17 5.449 -4.787 -1.888 1.00 0.28 H new ATOM 0 HD1 PHE A 17 4.634 -7.254 -2.659 1.00 0.33 H new ATOM 0 HD2 PHE A 17 2.226 -4.330 -0.715 1.00 0.34 H new ATOM 0 HE1 PHE A 17 2.617 -8.303 -3.585 1.00 0.39 H new ATOM 0 HE2 PHE A 17 0.207 -5.376 -1.639 1.00 0.40 H new ATOM 0 HZ PHE A 17 0.397 -7.364 -3.079 1.00 0.41 H new ATOM 294 N GLU A 18 7.987 -5.637 0.001 1.00 0.22 N ATOM 295 CA GLU A 18 9.237 -5.010 0.397 1.00 0.25 C ATOM 296 C GLU A 18 9.952 -4.426 -0.808 1.00 0.29 C ATOM 297 O GLU A 18 10.189 -5.118 -1.790 1.00 0.39 O ATOM 298 CB GLU A 18 10.131 -6.025 1.117 1.00 0.34 C ATOM 299 CG GLU A 18 9.876 -7.467 0.714 1.00 1.08 C ATOM 300 CD GLU A 18 10.561 -8.448 1.637 1.00 0.96 C ATOM 301 OE1 GLU A 18 11.800 -8.564 1.572 1.00 0.85 O ATOM 302 OE2 GLU A 18 9.865 -9.092 2.451 1.00 1.16 O ATOM 0 H GLU A 18 8.103 -6.458 -0.593 1.00 0.22 H new ATOM 0 HA GLU A 18 9.013 -4.194 1.084 1.00 0.25 H new ATOM 0 HB2 GLU A 18 11.174 -5.781 0.917 1.00 0.34 H new ATOM 0 HB3 GLU A 18 9.982 -5.927 2.192 1.00 0.34 H new ATOM 0 HG2 GLU A 18 8.803 -7.658 0.715 1.00 1.08 H new ATOM 0 HG3 GLU A 18 10.227 -7.625 -0.306 1.00 1.08 H new ATOM 309 N THR A 19 10.293 -3.150 -0.725 1.00 0.25 N ATOM 310 CA THR A 19 10.937 -2.451 -1.830 1.00 0.29 C ATOM 311 C THR A 19 12.331 -3.026 -2.117 1.00 0.35 C ATOM 312 O THR A 19 12.796 -3.932 -1.420 1.00 0.37 O ATOM 313 CB THR A 19 11.035 -0.933 -1.534 1.00 0.33 C ATOM 314 OG1 THR A 19 11.467 -0.217 -2.700 1.00 0.46 O ATOM 315 CG2 THR A 19 11.992 -0.654 -0.387 1.00 0.37 C ATOM 0 H THR A 19 10.134 -2.573 0.101 1.00 0.25 H new ATOM 0 HA THR A 19 10.321 -2.597 -2.717 1.00 0.29 H new ATOM 0 HB THR A 19 10.040 -0.592 -1.249 1.00 0.33 H new ATOM 0 HG1 THR A 19 12.287 0.279 -2.494 1.00 0.46 H new ATOM 0 HG21 THR A 19 12.038 0.420 -0.205 1.00 0.37 H new ATOM 0 HG22 THR A 19 11.640 -1.160 0.512 1.00 0.37 H new ATOM 0 HG23 THR A 19 12.985 -1.021 -0.644 1.00 0.37 H new ATOM 323 N GLU A 20 13.000 -2.468 -3.121 1.00 0.43 N ATOM 324 CA GLU A 20 14.343 -2.896 -3.522 1.00 0.53 C ATOM 325 C GLU A 20 15.363 -2.672 -2.409 1.00 0.56 C ATOM 326 O GLU A 20 16.520 -3.089 -2.499 1.00 0.68 O ATOM 327 CB GLU A 20 14.764 -2.143 -4.788 1.00 0.62 C ATOM 328 CG GLU A 20 14.272 -0.696 -4.858 1.00 0.77 C ATOM 329 CD GLU A 20 14.786 0.190 -3.739 1.00 1.31 C ATOM 330 OE1 GLU A 20 15.947 0.636 -3.810 1.00 1.83 O ATOM 331 OE2 GLU A 20 14.017 0.458 -2.786 1.00 1.90 O ATOM 0 H GLU A 20 12.628 -1.703 -3.684 1.00 0.43 H new ATOM 0 HA GLU A 20 14.312 -3.966 -3.725 1.00 0.53 H new ATOM 0 HB2 GLU A 20 15.852 -2.147 -4.853 1.00 0.62 H new ATOM 0 HB3 GLU A 20 14.390 -2.683 -5.658 1.00 0.62 H new ATOM 0 HG2 GLU A 20 14.574 -0.267 -5.814 1.00 0.77 H new ATOM 0 HG3 GLU A 20 13.182 -0.693 -4.837 1.00 0.77 H new ATOM 338 N ASP A 21 14.910 -2.011 -1.367 1.00 0.52 N ATOM 339 CA ASP A 21 15.740 -1.694 -0.220 1.00 0.60 C ATOM 340 C ASP A 21 15.426 -2.655 0.917 1.00 0.54 C ATOM 341 O ASP A 21 16.253 -2.896 1.792 1.00 0.59 O ATOM 342 CB ASP A 21 15.479 -0.247 0.199 1.00 0.67 C ATOM 343 CG ASP A 21 16.497 0.278 1.185 1.00 0.97 C ATOM 344 OD1 ASP A 21 17.661 0.491 0.787 1.00 1.39 O ATOM 345 OD2 ASP A 21 16.127 0.511 2.342 1.00 1.31 O ATOM 0 H ASP A 21 13.950 -1.675 -1.289 1.00 0.52 H new ATOM 0 HA ASP A 21 16.794 -1.801 -0.476 1.00 0.60 H new ATOM 0 HB2 ASP A 21 15.480 0.387 -0.687 1.00 0.67 H new ATOM 0 HB3 ASP A 21 14.485 -0.177 0.640 1.00 0.67 H new ATOM 350 N HIS A 22 14.212 -3.214 0.867 1.00 0.45 N ATOM 351 CA HIS A 22 13.717 -4.194 1.843 1.00 0.45 C ATOM 352 C HIS A 22 13.529 -3.591 3.234 1.00 0.44 C ATOM 353 O HIS A 22 12.996 -4.247 4.127 1.00 0.51 O ATOM 354 CB HIS A 22 14.626 -5.430 1.911 1.00 0.57 C ATOM 355 CG HIS A 22 14.657 -6.217 0.633 1.00 0.64 C ATOM 356 ND1 HIS A 22 13.837 -7.300 0.390 1.00 0.65 N ATOM 357 CD2 HIS A 22 15.411 -6.066 -0.483 1.00 0.74 C ATOM 358 CE1 HIS A 22 14.087 -7.777 -0.814 1.00 0.76 C ATOM 359 NE2 HIS A 22 15.036 -7.046 -1.364 1.00 0.82 N ATOM 0 H HIS A 22 13.534 -2.996 0.136 1.00 0.45 H new ATOM 0 HA HIS A 22 12.735 -4.507 1.489 1.00 0.45 H new ATOM 0 HB2 HIS A 22 15.639 -5.114 2.159 1.00 0.57 H new ATOM 0 HB3 HIS A 22 14.287 -6.077 2.720 1.00 0.57 H new ATOM 0 HD1 HIS A 22 13.145 -7.673 1.040 1.00 0.65 H new ATOM 0 HD2 HIS A 22 16.167 -5.313 -0.647 1.00 0.74 H new ATOM 0 HE1 HIS A 22 13.597 -8.624 -1.272 1.00 0.76 H new ATOM 368 N GLU A 23 13.952 -2.346 3.415 1.00 0.47 N ATOM 369 CA GLU A 23 13.742 -1.648 4.676 1.00 0.52 C ATOM 370 C GLU A 23 12.394 -0.948 4.645 1.00 0.40 C ATOM 371 O GLU A 23 11.773 -0.703 5.678 1.00 0.49 O ATOM 372 CB GLU A 23 14.862 -0.641 4.922 1.00 0.69 C ATOM 373 CG GLU A 23 16.246 -1.265 4.891 1.00 0.84 C ATOM 374 CD GLU A 23 16.404 -2.374 5.910 1.00 1.51 C ATOM 375 OE1 GLU A 23 16.751 -2.077 7.070 1.00 1.72 O ATOM 376 OE2 GLU A 23 16.181 -3.550 5.556 1.00 2.28 O ATOM 0 H GLU A 23 14.442 -1.800 2.706 1.00 0.47 H new ATOM 0 HA GLU A 23 13.752 -2.370 5.492 1.00 0.52 H new ATOM 0 HB2 GLU A 23 14.808 0.144 4.168 1.00 0.69 H new ATOM 0 HB3 GLU A 23 14.707 -0.165 5.890 1.00 0.69 H new ATOM 0 HG2 GLU A 23 16.440 -1.661 3.894 1.00 0.84 H new ATOM 0 HG3 GLU A 23 16.993 -0.494 5.079 1.00 0.84 H new ATOM 383 N ALA A 24 11.957 -0.624 3.439 1.00 0.29 N ATOM 384 CA ALA A 24 10.630 -0.084 3.224 1.00 0.22 C ATOM 385 C ALA A 24 9.696 -1.202 2.808 1.00 0.17 C ATOM 386 O ALA A 24 9.992 -1.948 1.870 1.00 0.19 O ATOM 387 CB ALA A 24 10.654 1.005 2.165 1.00 0.26 C ATOM 0 H ALA A 24 12.510 -0.728 2.588 1.00 0.29 H new ATOM 0 HA ALA A 24 10.274 0.361 4.153 1.00 0.22 H new ATOM 0 HB1 ALA A 24 9.646 1.395 2.021 1.00 0.26 H new ATOM 0 HB2 ALA A 24 11.313 1.812 2.487 1.00 0.26 H new ATOM 0 HB3 ALA A 24 11.020 0.591 1.226 1.00 0.26 H new ATOM 393 N PHE A 25 8.579 -1.327 3.501 1.00 0.14 N ATOM 394 CA PHE A 25 7.643 -2.393 3.214 1.00 0.15 C ATOM 395 C PHE A 25 6.221 -2.003 3.572 1.00 0.15 C ATOM 396 O PHE A 25 5.985 -1.056 4.327 1.00 0.17 O ATOM 397 CB PHE A 25 8.033 -3.686 3.942 1.00 0.23 C ATOM 398 CG PHE A 25 8.156 -3.552 5.435 1.00 0.30 C ATOM 399 CD1 PHE A 25 7.058 -3.758 6.255 1.00 0.39 C ATOM 400 CD2 PHE A 25 9.371 -3.232 6.017 1.00 0.37 C ATOM 401 CE1 PHE A 25 7.170 -3.645 7.627 1.00 0.49 C ATOM 402 CE2 PHE A 25 9.489 -3.117 7.388 1.00 0.47 C ATOM 403 CZ PHE A 25 8.387 -3.325 8.193 1.00 0.52 C ATOM 0 H PHE A 25 8.301 -0.707 4.262 1.00 0.14 H new ATOM 0 HA PHE A 25 7.686 -2.571 2.140 1.00 0.15 H new ATOM 0 HB2 PHE A 25 7.289 -4.451 3.719 1.00 0.23 H new ATOM 0 HB3 PHE A 25 8.984 -4.040 3.543 1.00 0.23 H new ATOM 0 HD1 PHE A 25 6.104 -4.010 5.816 1.00 0.39 H new ATOM 0 HD2 PHE A 25 10.236 -3.070 5.391 1.00 0.37 H new ATOM 0 HE1 PHE A 25 6.307 -3.807 8.256 1.00 0.49 H new ATOM 0 HE2 PHE A 25 10.442 -2.865 7.830 1.00 0.47 H new ATOM 0 HZ PHE A 25 8.477 -3.237 9.266 1.00 0.52 H new ATOM 413 N ILE A 26 5.290 -2.743 3.004 1.00 0.20 N ATOM 414 CA ILE A 26 3.881 -2.567 3.263 1.00 0.23 C ATOM 415 C ILE A 26 3.283 -3.910 3.666 1.00 0.23 C ATOM 416 O ILE A 26 3.549 -4.922 3.020 1.00 0.26 O ATOM 417 CB ILE A 26 3.176 -1.984 2.004 1.00 0.31 C ATOM 418 CG1 ILE A 26 2.472 -0.680 2.357 1.00 0.41 C ATOM 419 CG2 ILE A 26 2.186 -2.966 1.377 1.00 0.39 C ATOM 420 CD1 ILE A 26 1.211 -0.877 3.152 1.00 0.73 C ATOM 0 H ILE A 26 5.496 -3.491 2.342 1.00 0.20 H new ATOM 0 HA ILE A 26 3.734 -1.859 4.079 1.00 0.23 H new ATOM 0 HB ILE A 26 3.950 -1.794 1.261 1.00 0.31 H new ATOM 0 HG12 ILE A 26 3.156 -0.049 2.925 1.00 0.41 H new ATOM 0 HG13 ILE A 26 2.233 -0.145 1.438 1.00 0.41 H new ATOM 0 HG21 ILE A 26 1.723 -2.508 0.503 1.00 0.39 H new ATOM 0 HG22 ILE A 26 2.713 -3.871 1.076 1.00 0.39 H new ATOM 0 HG23 ILE A 26 1.415 -3.220 2.105 1.00 0.39 H new ATOM 0 HD11 ILE A 26 0.762 0.092 3.368 1.00 0.73 H new ATOM 0 HD12 ILE A 26 0.509 -1.482 2.577 1.00 0.73 H new ATOM 0 HD13 ILE A 26 1.446 -1.385 4.087 1.00 0.73 H new ATOM 432 N GLU A 27 2.530 -3.940 4.754 1.00 0.22 N ATOM 433 CA GLU A 27 1.890 -5.176 5.180 1.00 0.23 C ATOM 434 C GLU A 27 0.403 -5.119 4.856 1.00 0.22 C ATOM 435 O GLU A 27 -0.140 -4.044 4.609 1.00 0.27 O ATOM 436 CB GLU A 27 2.084 -5.410 6.688 1.00 0.26 C ATOM 437 CG GLU A 27 1.640 -6.796 7.145 1.00 0.65 C ATOM 438 CD GLU A 27 1.277 -6.862 8.615 1.00 1.14 C ATOM 439 OE1 GLU A 27 2.180 -6.719 9.466 1.00 1.23 O ATOM 440 OE2 GLU A 27 0.085 -7.087 8.923 1.00 1.65 O ATOM 0 H GLU A 27 2.348 -3.134 5.352 1.00 0.22 H new ATOM 0 HA GLU A 27 2.353 -6.005 4.644 1.00 0.23 H new ATOM 0 HB2 GLU A 27 3.136 -5.272 6.938 1.00 0.26 H new ATOM 0 HB3 GLU A 27 1.524 -4.656 7.241 1.00 0.26 H new ATOM 0 HG2 GLU A 27 0.779 -7.107 6.552 1.00 0.65 H new ATOM 0 HG3 GLU A 27 2.439 -7.509 6.944 1.00 0.65 H new ATOM 447 N TYR A 28 -0.244 -6.272 4.822 1.00 0.23 N ATOM 448 CA TYR A 28 -1.689 -6.325 4.725 1.00 0.22 C ATOM 449 C TYR A 28 -2.202 -7.689 5.163 1.00 0.28 C ATOM 450 O TYR A 28 -1.439 -8.647 5.255 1.00 0.45 O ATOM 451 CB TYR A 28 -2.172 -5.996 3.299 1.00 0.29 C ATOM 452 CG TYR A 28 -1.750 -6.982 2.225 1.00 0.35 C ATOM 453 CD1 TYR A 28 -2.512 -8.113 1.951 1.00 0.44 C ATOM 454 CD2 TYR A 28 -0.605 -6.767 1.470 1.00 0.40 C ATOM 455 CE1 TYR A 28 -2.142 -9.001 0.960 1.00 0.56 C ATOM 456 CE2 TYR A 28 -0.228 -7.653 0.479 1.00 0.50 C ATOM 457 CZ TYR A 28 -1.000 -8.767 0.227 1.00 0.60 C ATOM 458 OH TYR A 28 -0.633 -9.645 -0.768 1.00 0.70 O ATOM 0 H TYR A 28 0.211 -7.184 4.860 1.00 0.23 H new ATOM 0 HA TYR A 28 -2.096 -5.567 5.394 1.00 0.22 H new ATOM 0 HB2 TYR A 28 -3.260 -5.937 3.307 1.00 0.29 H new ATOM 0 HB3 TYR A 28 -1.801 -5.008 3.027 1.00 0.29 H new ATOM 0 HD1 TYR A 28 -3.409 -8.300 2.523 1.00 0.44 H new ATOM 0 HD2 TYR A 28 0.001 -5.893 1.660 1.00 0.40 H new ATOM 0 HE1 TYR A 28 -2.745 -9.874 0.761 1.00 0.56 H new ATOM 0 HE2 TYR A 28 0.668 -7.473 -0.096 1.00 0.50 H new ATOM 0 HH TYR A 28 0.284 -9.953 -0.611 1.00 0.70 H new ATOM 468 N LYS A 29 -3.484 -7.759 5.464 1.00 0.24 N ATOM 469 CA LYS A 29 -4.129 -9.026 5.766 1.00 0.32 C ATOM 470 C LYS A 29 -5.503 -9.056 5.120 1.00 0.25 C ATOM 471 O LYS A 29 -6.187 -8.037 5.057 1.00 0.31 O ATOM 472 CB LYS A 29 -4.243 -9.266 7.279 1.00 0.49 C ATOM 473 CG LYS A 29 -4.965 -8.166 8.042 1.00 0.58 C ATOM 474 CD LYS A 29 -3.999 -7.121 8.577 1.00 0.74 C ATOM 475 CE LYS A 29 -3.111 -7.692 9.674 1.00 1.09 C ATOM 476 NZ LYS A 29 -2.195 -6.672 10.246 1.00 1.52 N ATOM 0 H LYS A 29 -4.104 -6.950 5.507 1.00 0.24 H new ATOM 0 HA LYS A 29 -3.512 -9.828 5.361 1.00 0.32 H new ATOM 0 HB2 LYS A 29 -4.765 -10.208 7.446 1.00 0.49 H new ATOM 0 HB3 LYS A 29 -3.241 -9.379 7.692 1.00 0.49 H new ATOM 0 HG2 LYS A 29 -5.692 -7.687 7.387 1.00 0.58 H new ATOM 0 HG3 LYS A 29 -5.522 -8.604 8.870 1.00 0.58 H new ATOM 0 HD2 LYS A 29 -3.378 -6.747 7.763 1.00 0.74 H new ATOM 0 HD3 LYS A 29 -4.560 -6.271 8.967 1.00 0.74 H new ATOM 0 HE2 LYS A 29 -3.736 -8.102 10.468 1.00 1.09 H new ATOM 0 HE3 LYS A 29 -2.525 -8.518 9.271 1.00 1.09 H new ATOM 0 HZ1 LYS A 29 -1.747 -7.050 11.105 1.00 1.52 H new ATOM 0 HZ2 LYS A 29 -1.461 -6.434 9.549 1.00 1.52 H new ATOM 0 HZ3 LYS A 29 -2.735 -5.816 10.486 1.00 1.52 H new ATOM 490 N MET A 30 -5.899 -10.211 4.623 1.00 0.32 N ATOM 491 CA MET A 30 -7.168 -10.332 3.929 1.00 0.27 C ATOM 492 C MET A 30 -8.276 -10.644 4.931 1.00 0.30 C ATOM 493 O MET A 30 -8.354 -11.745 5.473 1.00 0.39 O ATOM 494 CB MET A 30 -7.081 -11.417 2.855 1.00 0.36 C ATOM 495 CG MET A 30 -5.923 -11.226 1.892 1.00 1.00 C ATOM 496 SD MET A 30 -5.801 -12.553 0.676 1.00 1.12 S ATOM 497 CE MET A 30 -5.573 -13.976 1.743 1.00 1.85 C ATOM 0 H MET A 30 -5.363 -11.077 4.686 1.00 0.32 H new ATOM 0 HA MET A 30 -7.401 -9.388 3.437 1.00 0.27 H new ATOM 0 HB2 MET A 30 -6.984 -12.389 3.339 1.00 0.36 H new ATOM 0 HB3 MET A 30 -8.013 -11.434 2.291 1.00 0.36 H new ATOM 0 HG2 MET A 30 -6.040 -10.274 1.374 1.00 1.00 H new ATOM 0 HG3 MET A 30 -4.992 -11.169 2.456 1.00 1.00 H new ATOM 0 HE1 MET A 30 -4.878 -14.673 1.276 1.00 1.85 H new ATOM 0 HE2 MET A 30 -5.171 -13.651 2.702 1.00 1.85 H new ATOM 0 HE3 MET A 30 -6.532 -14.470 1.900 1.00 1.85 H new ATOM 507 N ARG A 31 -9.115 -9.656 5.173 1.00 0.29 N ATOM 508 CA ARG A 31 -10.190 -9.743 6.148 1.00 0.39 C ATOM 509 C ARG A 31 -11.449 -10.280 5.502 1.00 0.42 C ATOM 510 O ARG A 31 -11.529 -10.374 4.274 1.00 0.38 O ATOM 511 CB ARG A 31 -10.471 -8.359 6.728 1.00 0.46 C ATOM 512 CG ARG A 31 -9.432 -7.885 7.729 1.00 0.67 C ATOM 513 CD ARG A 31 -9.477 -6.375 7.899 1.00 0.66 C ATOM 514 NE ARG A 31 -10.843 -5.869 8.018 1.00 0.98 N ATOM 515 CZ ARG A 31 -11.163 -4.578 8.012 1.00 1.28 C ATOM 516 NH1 ARG A 31 -10.222 -3.645 7.923 1.00 1.41 N ATOM 517 NH2 ARG A 31 -12.431 -4.217 8.097 1.00 2.03 N ATOM 0 H ARG A 31 -9.071 -8.757 4.693 1.00 0.29 H new ATOM 0 HA ARG A 31 -9.883 -10.421 6.944 1.00 0.39 H new ATOM 0 HB2 ARG A 31 -10.528 -7.639 5.911 1.00 0.46 H new ATOM 0 HB3 ARG A 31 -11.448 -8.371 7.212 1.00 0.46 H new ATOM 0 HG2 ARG A 31 -9.605 -8.367 8.691 1.00 0.67 H new ATOM 0 HG3 ARG A 31 -8.439 -8.186 7.396 1.00 0.67 H new ATOM 0 HD2 ARG A 31 -8.910 -6.095 8.787 1.00 0.66 H new ATOM 0 HD3 ARG A 31 -8.990 -5.901 7.047 1.00 0.66 H new ATOM 0 HE ARG A 31 -11.598 -6.548 8.111 1.00 0.98 H new ATOM 0 HH11 ARG A 31 -9.241 -3.915 7.858 1.00 1.41 H new ATOM 0 HH12 ARG A 31 -10.481 -2.658 7.919 1.00 1.41 H new ATOM 0 HH21 ARG A 31 -13.160 -4.927 8.167 1.00 2.03 H new ATOM 0 HH22 ARG A 31 -12.681 -3.228 8.093 1.00 2.03 H new ATOM 531 N ASN A 32 -12.433 -10.614 6.329 1.00 0.55 N ATOM 532 CA ASN A 32 -13.713 -11.120 5.847 1.00 0.64 C ATOM 533 C ASN A 32 -13.490 -12.375 5.005 1.00 0.65 C ATOM 534 O ASN A 32 -14.041 -12.515 3.913 1.00 0.66 O ATOM 535 CB ASN A 32 -14.436 -10.029 5.041 1.00 0.64 C ATOM 536 CG ASN A 32 -15.860 -10.402 4.672 1.00 0.77 C ATOM 537 OD1 ASN A 32 -16.519 -11.166 5.371 1.00 1.15 O ATOM 538 ND2 ASN A 32 -16.353 -9.839 3.582 1.00 0.99 N ATOM 0 H ASN A 32 -12.368 -10.543 7.344 1.00 0.55 H new ATOM 0 HA ASN A 32 -14.343 -11.388 6.695 1.00 0.64 H new ATOM 0 HB2 ASN A 32 -14.448 -9.106 5.621 1.00 0.64 H new ATOM 0 HB3 ASN A 32 -13.873 -9.826 4.130 1.00 0.64 H new ATOM 0 HD21 ASN A 32 -17.312 -10.035 3.296 1.00 0.99 H new ATOM 0 HD22 ASN A 32 -15.774 -9.209 3.027 1.00 0.99 H new ATOM 545 N ASN A 33 -12.637 -13.266 5.520 1.00 0.73 N ATOM 546 CA ASN A 33 -12.314 -14.539 4.867 1.00 0.83 C ATOM 547 C ASN A 33 -11.432 -14.316 3.631 1.00 0.78 C ATOM 548 O ASN A 33 -11.073 -15.257 2.926 1.00 1.04 O ATOM 549 CB ASN A 33 -13.595 -15.298 4.487 1.00 0.95 C ATOM 550 CG ASN A 33 -13.328 -16.706 3.995 1.00 1.62 C ATOM 551 OD1 ASN A 33 -12.416 -17.390 4.466 1.00 1.82 O ATOM 552 ND2 ASN A 33 -14.122 -17.150 3.038 1.00 2.33 N ATOM 0 H ASN A 33 -12.149 -13.124 6.405 1.00 0.73 H new ATOM 0 HA ASN A 33 -11.754 -15.146 5.578 1.00 0.83 H new ATOM 0 HB2 ASN A 33 -14.255 -15.341 5.353 1.00 0.95 H new ATOM 0 HB3 ASN A 33 -14.123 -14.743 3.712 1.00 0.95 H new ATOM 0 HD21 ASN A 33 -13.992 -18.089 2.662 1.00 2.33 H new ATOM 0 HD22 ASN A 33 -14.865 -16.554 2.674 1.00 2.33 H new ATOM 559 N GLY A 34 -11.071 -13.064 3.379 1.00 0.55 N ATOM 560 CA GLY A 34 -10.213 -12.754 2.252 1.00 0.52 C ATOM 561 C GLY A 34 -10.897 -11.890 1.211 1.00 0.48 C ATOM 562 O GLY A 34 -10.522 -11.901 0.041 1.00 0.62 O ATOM 0 H GLY A 34 -11.357 -12.258 3.935 1.00 0.55 H new ATOM 0 HA2 GLY A 34 -9.320 -12.243 2.611 1.00 0.52 H new ATOM 0 HA3 GLY A 34 -9.883 -13.683 1.786 1.00 0.52 H new ATOM 566 N LYS A 35 -11.901 -11.138 1.636 1.00 0.40 N ATOM 567 CA LYS A 35 -12.650 -10.277 0.731 1.00 0.40 C ATOM 568 C LYS A 35 -12.164 -8.838 0.805 1.00 0.28 C ATOM 569 O LYS A 35 -12.336 -8.065 -0.139 1.00 0.28 O ATOM 570 CB LYS A 35 -14.138 -10.344 1.063 1.00 0.52 C ATOM 571 CG LYS A 35 -14.726 -11.715 0.814 1.00 0.67 C ATOM 572 CD LYS A 35 -14.730 -12.033 -0.671 1.00 0.85 C ATOM 573 CE LYS A 35 -15.045 -13.493 -0.946 1.00 1.14 C ATOM 574 NZ LYS A 35 -13.810 -14.303 -1.118 1.00 1.60 N ATOM 0 H LYS A 35 -12.217 -11.106 2.605 1.00 0.40 H new ATOM 0 HA LYS A 35 -12.488 -10.634 -0.286 1.00 0.40 H new ATOM 0 HB2 LYS A 35 -14.286 -10.073 2.108 1.00 0.52 H new ATOM 0 HB3 LYS A 35 -14.674 -9.608 0.464 1.00 0.52 H new ATOM 0 HG2 LYS A 35 -14.148 -12.467 1.351 1.00 0.67 H new ATOM 0 HG3 LYS A 35 -15.743 -11.757 1.203 1.00 0.67 H new ATOM 0 HD2 LYS A 35 -15.465 -11.404 -1.173 1.00 0.85 H new ATOM 0 HD3 LYS A 35 -13.757 -11.787 -1.096 1.00 0.85 H new ATOM 0 HE2 LYS A 35 -15.634 -13.899 -0.123 1.00 1.14 H new ATOM 0 HE3 LYS A 35 -15.658 -13.569 -1.844 1.00 1.14 H new ATOM 0 HZ1 LYS A 35 -14.067 -15.293 -1.304 1.00 1.60 H new ATOM 0 HZ2 LYS A 35 -13.260 -13.932 -1.919 1.00 1.60 H new ATOM 0 HZ3 LYS A 35 -13.237 -14.251 -0.251 1.00 1.60 H new ATOM 588 N VAL A 36 -11.562 -8.478 1.928 1.00 0.25 N ATOM 589 CA VAL A 36 -11.060 -7.128 2.121 1.00 0.19 C ATOM 590 C VAL A 36 -9.610 -7.154 2.573 1.00 0.16 C ATOM 591 O VAL A 36 -9.290 -7.728 3.597 1.00 0.22 O ATOM 592 CB VAL A 36 -11.917 -6.370 3.162 1.00 0.24 C ATOM 593 CG1 VAL A 36 -11.272 -5.048 3.542 1.00 0.31 C ATOM 594 CG2 VAL A 36 -13.323 -6.136 2.628 1.00 0.30 C ATOM 0 H VAL A 36 -11.410 -9.103 2.720 1.00 0.25 H new ATOM 0 HA VAL A 36 -11.123 -6.608 1.165 1.00 0.19 H new ATOM 0 HB VAL A 36 -11.981 -6.988 4.058 1.00 0.24 H new ATOM 0 HG11 VAL A 36 -11.896 -4.536 4.275 1.00 0.31 H new ATOM 0 HG12 VAL A 36 -10.287 -5.234 3.970 1.00 0.31 H new ATOM 0 HG13 VAL A 36 -11.170 -4.424 2.654 1.00 0.31 H new ATOM 0 HG21 VAL A 36 -13.911 -5.602 3.374 1.00 0.30 H new ATOM 0 HG22 VAL A 36 -13.271 -5.544 1.714 1.00 0.30 H new ATOM 0 HG23 VAL A 36 -13.795 -7.095 2.413 1.00 0.30 H new ATOM 604 N MET A 37 -8.737 -6.514 1.824 1.00 0.15 N ATOM 605 CA MET A 37 -7.333 -6.463 2.180 1.00 0.18 C ATOM 606 C MET A 37 -7.051 -5.256 3.040 1.00 0.16 C ATOM 607 O MET A 37 -7.172 -4.119 2.599 1.00 0.17 O ATOM 608 CB MET A 37 -6.440 -6.454 0.939 1.00 0.24 C ATOM 609 CG MET A 37 -6.324 -7.816 0.281 1.00 0.51 C ATOM 610 SD MET A 37 -5.134 -7.851 -1.071 1.00 1.03 S ATOM 611 CE MET A 37 -5.165 -9.594 -1.474 1.00 1.66 C ATOM 0 H MET A 37 -8.974 -6.021 0.963 1.00 0.15 H new ATOM 0 HA MET A 37 -7.102 -7.363 2.749 1.00 0.18 H new ATOM 0 HB2 MET A 37 -6.838 -5.741 0.217 1.00 0.24 H new ATOM 0 HB3 MET A 37 -5.445 -6.105 1.217 1.00 0.24 H new ATOM 0 HG2 MET A 37 -6.034 -8.551 1.031 1.00 0.51 H new ATOM 0 HG3 MET A 37 -7.302 -8.115 -0.096 1.00 0.51 H new ATOM 0 HE1 MET A 37 -5.039 -9.721 -2.549 1.00 1.66 H new ATOM 0 HE2 MET A 37 -4.355 -10.103 -0.951 1.00 1.66 H new ATOM 0 HE3 MET A 37 -6.120 -10.021 -1.168 1.00 1.66 H new ATOM 621 N ASP A 38 -6.690 -5.516 4.273 1.00 0.17 N ATOM 622 CA ASP A 38 -6.379 -4.466 5.214 1.00 0.18 C ATOM 623 C ASP A 38 -4.915 -4.121 5.085 1.00 0.18 C ATOM 624 O ASP A 38 -4.051 -4.880 5.521 1.00 0.20 O ATOM 625 CB ASP A 38 -6.707 -4.951 6.630 1.00 0.24 C ATOM 626 CG ASP A 38 -6.676 -3.860 7.682 1.00 0.32 C ATOM 627 OD1 ASP A 38 -7.548 -2.973 7.639 1.00 0.81 O ATOM 628 OD2 ASP A 38 -5.825 -3.926 8.597 1.00 0.97 O ATOM 0 H ASP A 38 -6.603 -6.459 4.652 1.00 0.17 H new ATOM 0 HA ASP A 38 -6.970 -3.574 5.009 1.00 0.18 H new ATOM 0 HB2 ASP A 38 -7.696 -5.408 6.626 1.00 0.24 H new ATOM 0 HB3 ASP A 38 -5.997 -5.730 6.909 1.00 0.24 H new ATOM 633 N LEU A 39 -4.649 -2.984 4.468 1.00 0.18 N ATOM 634 CA LEU A 39 -3.293 -2.535 4.226 1.00 0.19 C ATOM 635 C LEU A 39 -2.754 -1.904 5.485 1.00 0.20 C ATOM 636 O LEU A 39 -3.249 -0.877 5.944 1.00 0.28 O ATOM 637 CB LEU A 39 -3.241 -1.550 3.048 1.00 0.20 C ATOM 638 CG LEU A 39 -3.229 -2.181 1.654 1.00 0.19 C ATOM 639 CD1 LEU A 39 -4.283 -3.268 1.512 1.00 0.18 C ATOM 640 CD2 LEU A 39 -3.428 -1.103 0.596 1.00 0.22 C ATOM 0 H LEU A 39 -5.367 -2.348 4.122 1.00 0.18 H new ATOM 0 HA LEU A 39 -2.672 -3.390 3.958 1.00 0.19 H new ATOM 0 HB2 LEU A 39 -4.101 -0.884 3.117 1.00 0.20 H new ATOM 0 HB3 LEU A 39 -2.349 -0.932 3.154 1.00 0.20 H new ATOM 0 HG LEU A 39 -2.258 -2.654 1.510 1.00 0.19 H new ATOM 0 HD11 LEU A 39 -4.239 -3.688 0.507 1.00 0.18 H new ATOM 0 HD12 LEU A 39 -4.095 -4.054 2.243 1.00 0.18 H new ATOM 0 HD13 LEU A 39 -5.271 -2.841 1.684 1.00 0.18 H new ATOM 0 HD21 LEU A 39 -3.418 -1.559 -0.394 1.00 0.22 H new ATOM 0 HD22 LEU A 39 -4.385 -0.607 0.758 1.00 0.22 H new ATOM 0 HD23 LEU A 39 -2.623 -0.371 0.666 1.00 0.22 H new ATOM 652 N VAL A 40 -1.748 -2.529 6.040 1.00 0.17 N ATOM 653 CA VAL A 40 -1.252 -2.160 7.339 1.00 0.20 C ATOM 654 C VAL A 40 0.201 -1.728 7.249 1.00 0.18 C ATOM 655 O VAL A 40 1.042 -2.478 6.769 1.00 0.23 O ATOM 656 CB VAL A 40 -1.349 -3.343 8.322 1.00 0.29 C ATOM 657 CG1 VAL A 40 -0.966 -2.920 9.729 1.00 0.84 C ATOM 658 CG2 VAL A 40 -2.740 -3.939 8.303 1.00 0.88 C ATOM 0 H VAL A 40 -1.251 -3.306 5.605 1.00 0.17 H new ATOM 0 HA VAL A 40 -1.865 -1.335 7.701 1.00 0.20 H new ATOM 0 HB VAL A 40 -0.642 -4.107 7.998 1.00 0.29 H new ATOM 0 HG11 VAL A 40 -1.044 -3.775 10.400 1.00 0.84 H new ATOM 0 HG12 VAL A 40 0.059 -2.549 9.731 1.00 0.84 H new ATOM 0 HG13 VAL A 40 -1.638 -2.131 10.067 1.00 0.84 H new ATOM 0 HG21 VAL A 40 -2.788 -4.773 9.003 1.00 0.88 H new ATOM 0 HG22 VAL A 40 -3.465 -3.179 8.593 1.00 0.88 H new ATOM 0 HG23 VAL A 40 -2.970 -4.295 7.299 1.00 0.88 H new ATOM 668 N HIS A 41 0.479 -0.509 7.683 1.00 0.16 N ATOM 669 CA HIS A 41 1.851 -0.047 7.883 1.00 0.17 C ATOM 670 C HIS A 41 2.591 0.187 6.571 1.00 0.14 C ATOM 671 O HIS A 41 3.067 -0.743 5.927 1.00 0.17 O ATOM 672 CB HIS A 41 2.628 -1.051 8.752 1.00 0.22 C ATOM 673 CG HIS A 41 3.922 -0.535 9.316 1.00 0.42 C ATOM 674 ND1 HIS A 41 4.106 -0.308 10.659 1.00 0.98 N ATOM 675 CD2 HIS A 41 5.112 -0.255 8.726 1.00 0.56 C ATOM 676 CE1 HIS A 41 5.346 0.080 10.877 1.00 1.03 C ATOM 677 NE2 HIS A 41 5.983 0.121 9.721 1.00 0.67 N ATOM 0 H HIS A 41 -0.232 0.187 7.906 1.00 0.16 H new ATOM 0 HA HIS A 41 1.790 0.914 8.393 1.00 0.17 H new ATOM 0 HB2 HIS A 41 1.989 -1.365 9.577 1.00 0.22 H new ATOM 0 HB3 HIS A 41 2.838 -1.939 8.155 1.00 0.22 H new ATOM 0 HD2 HIS A 41 5.333 -0.316 7.671 1.00 0.56 H new ATOM 0 HE1 HIS A 41 5.770 0.324 11.840 1.00 1.03 H new ATOM 0 HE2 HIS A 41 6.959 0.387 9.588 1.00 0.67 H new ATOM 686 N THR A 42 2.686 1.445 6.196 1.00 0.16 N ATOM 687 CA THR A 42 3.562 1.863 5.123 1.00 0.16 C ATOM 688 C THR A 42 4.825 2.443 5.745 1.00 0.20 C ATOM 689 O THR A 42 4.748 3.301 6.624 1.00 0.31 O ATOM 690 CB THR A 42 2.891 2.922 4.217 1.00 0.20 C ATOM 691 OG1 THR A 42 3.844 3.479 3.309 1.00 0.22 O ATOM 692 CG2 THR A 42 2.271 4.027 5.058 1.00 0.31 C ATOM 0 H THR A 42 2.159 2.205 6.626 1.00 0.16 H new ATOM 0 HA THR A 42 3.795 1.002 4.497 1.00 0.16 H new ATOM 0 HB THR A 42 2.104 2.431 3.645 1.00 0.20 H new ATOM 0 HG1 THR A 42 3.589 3.255 2.389 1.00 0.22 H new ATOM 0 HG21 THR A 42 1.804 4.763 4.404 1.00 0.31 H new ATOM 0 HG22 THR A 42 1.518 3.601 5.721 1.00 0.31 H new ATOM 0 HG23 THR A 42 3.046 4.510 5.653 1.00 0.31 H new ATOM 700 N TYR A 43 5.983 1.954 5.348 1.00 0.22 N ATOM 701 CA TYR A 43 7.216 2.474 5.902 1.00 0.29 C ATOM 702 C TYR A 43 8.282 2.575 4.836 1.00 0.27 C ATOM 703 O TYR A 43 8.286 1.808 3.880 1.00 0.37 O ATOM 704 CB TYR A 43 7.706 1.611 7.057 1.00 0.45 C ATOM 705 CG TYR A 43 8.351 2.422 8.156 1.00 0.74 C ATOM 706 CD1 TYR A 43 7.569 3.038 9.121 1.00 1.15 C ATOM 707 CD2 TYR A 43 9.729 2.582 8.224 1.00 0.94 C ATOM 708 CE1 TYR A 43 8.138 3.786 10.132 1.00 1.53 C ATOM 709 CE2 TYR A 43 10.310 3.330 9.232 1.00 1.34 C ATOM 710 CZ TYR A 43 9.512 3.930 10.184 1.00 1.58 C ATOM 711 OH TYR A 43 10.088 4.672 11.195 1.00 2.02 O ATOM 0 H TYR A 43 6.096 1.212 4.657 1.00 0.22 H new ATOM 0 HA TYR A 43 7.011 3.474 6.286 1.00 0.29 H new ATOM 0 HB2 TYR A 43 6.866 1.051 7.469 1.00 0.45 H new ATOM 0 HB3 TYR A 43 8.423 0.881 6.681 1.00 0.45 H new ATOM 0 HD1 TYR A 43 6.495 2.931 9.081 1.00 1.15 H new ATOM 0 HD2 TYR A 43 10.356 2.115 7.479 1.00 0.94 H new ATOM 0 HE1 TYR A 43 7.514 4.256 10.878 1.00 1.53 H new ATOM 0 HE2 TYR A 43 11.383 3.444 9.274 1.00 1.34 H new ATOM 0 HH TYR A 43 11.062 4.672 11.086 1.00 2.02 H new ATOM 721 N VAL A 44 9.177 3.530 5.016 1.00 0.25 N ATOM 722 CA VAL A 44 10.260 3.765 4.080 1.00 0.28 C ATOM 723 C VAL A 44 11.404 4.487 4.798 1.00 0.34 C ATOM 724 O VAL A 44 11.160 5.393 5.593 1.00 0.36 O ATOM 725 CB VAL A 44 9.775 4.590 2.859 1.00 0.33 C ATOM 726 CG1 VAL A 44 9.314 5.979 3.276 1.00 0.71 C ATOM 727 CG2 VAL A 44 10.855 4.674 1.795 1.00 0.60 C ATOM 0 H VAL A 44 9.173 4.164 5.815 1.00 0.25 H new ATOM 0 HA VAL A 44 10.616 2.805 3.707 1.00 0.28 H new ATOM 0 HB VAL A 44 8.918 4.071 2.430 1.00 0.33 H new ATOM 0 HG11 VAL A 44 8.981 6.531 2.397 1.00 0.71 H new ATOM 0 HG12 VAL A 44 8.490 5.892 3.984 1.00 0.71 H new ATOM 0 HG13 VAL A 44 10.141 6.511 3.746 1.00 0.71 H new ATOM 0 HG21 VAL A 44 10.489 5.258 0.950 1.00 0.60 H new ATOM 0 HG22 VAL A 44 11.740 5.155 2.212 1.00 0.60 H new ATOM 0 HG23 VAL A 44 11.112 3.670 1.458 1.00 0.60 H new ATOM 737 N PRO A 45 12.660 4.065 4.568 1.00 0.41 N ATOM 738 CA PRO A 45 13.833 4.683 5.201 1.00 0.48 C ATOM 739 C PRO A 45 14.034 6.142 4.795 1.00 0.51 C ATOM 740 O PRO A 45 13.298 6.686 3.966 1.00 0.50 O ATOM 741 CB PRO A 45 15.004 3.826 4.707 1.00 0.61 C ATOM 742 CG PRO A 45 14.502 3.170 3.470 1.00 0.79 C ATOM 743 CD PRO A 45 13.040 2.940 3.703 1.00 0.48 C ATOM 0 HA PRO A 45 13.730 4.709 6.286 1.00 0.48 H new ATOM 0 HB2 PRO A 45 15.882 4.438 4.501 1.00 0.61 H new ATOM 0 HB3 PRO A 45 15.297 3.089 5.454 1.00 0.61 H new ATOM 0 HG2 PRO A 45 14.665 3.802 2.597 1.00 0.79 H new ATOM 0 HG3 PRO A 45 15.022 2.230 3.285 1.00 0.79 H new ATOM 0 HD2 PRO A 45 12.478 2.942 2.769 1.00 0.48 H new ATOM 0 HD3 PRO A 45 12.855 1.980 4.185 1.00 0.48 H new ATOM 751 N SER A 46 15.058 6.754 5.372 1.00 0.63 N ATOM 752 CA SER A 46 15.367 8.161 5.151 1.00 0.77 C ATOM 753 C SER A 46 15.645 8.461 3.677 1.00 0.80 C ATOM 754 O SER A 46 15.357 9.554 3.192 1.00 0.94 O ATOM 755 CB SER A 46 16.581 8.530 5.997 1.00 0.91 C ATOM 756 OG SER A 46 17.516 7.463 5.994 1.00 1.39 O ATOM 0 H SER A 46 15.702 6.287 6.010 1.00 0.63 H new ATOM 0 HA SER A 46 14.502 8.757 5.442 1.00 0.77 H new ATOM 0 HB2 SER A 46 17.047 9.434 5.605 1.00 0.91 H new ATOM 0 HB3 SER A 46 16.270 8.749 7.018 1.00 0.91 H new ATOM 0 HG SER A 46 18.294 7.708 6.538 1.00 1.39 H new ATOM 762 N PHE A 47 16.186 7.475 2.977 1.00 0.75 N ATOM 763 CA PHE A 47 16.593 7.637 1.584 1.00 0.80 C ATOM 764 C PHE A 47 15.408 7.968 0.680 1.00 0.73 C ATOM 765 O PHE A 47 15.547 8.712 -0.289 1.00 0.82 O ATOM 766 CB PHE A 47 17.268 6.357 1.088 1.00 0.83 C ATOM 767 CG PHE A 47 18.342 5.853 2.010 1.00 1.39 C ATOM 768 CD1 PHE A 47 19.566 6.497 2.093 1.00 1.61 C ATOM 769 CD2 PHE A 47 18.123 4.736 2.800 1.00 2.13 C ATOM 770 CE1 PHE A 47 20.551 6.037 2.944 1.00 2.39 C ATOM 771 CE2 PHE A 47 19.103 4.272 3.654 1.00 3.04 C ATOM 772 CZ PHE A 47 20.319 4.923 3.725 1.00 3.12 C ATOM 0 H PHE A 47 16.356 6.543 3.354 1.00 0.75 H new ATOM 0 HA PHE A 47 17.293 8.471 1.541 1.00 0.80 H new ATOM 0 HB2 PHE A 47 16.512 5.581 0.964 1.00 0.83 H new ATOM 0 HB3 PHE A 47 17.701 6.541 0.105 1.00 0.83 H new ATOM 0 HD1 PHE A 47 19.752 7.370 1.484 1.00 1.61 H new ATOM 0 HD2 PHE A 47 17.174 4.222 2.747 1.00 2.13 H new ATOM 0 HE1 PHE A 47 21.501 6.548 2.998 1.00 2.39 H new ATOM 0 HE2 PHE A 47 18.919 3.401 4.266 1.00 3.04 H new ATOM 0 HZ PHE A 47 21.088 4.561 4.391 1.00 3.12 H new ATOM 782 N LYS A 48 14.240 7.428 0.999 1.00 0.61 N ATOM 783 CA LYS A 48 13.080 7.568 0.124 1.00 0.60 C ATOM 784 C LYS A 48 11.844 8.004 0.906 1.00 0.64 C ATOM 785 O LYS A 48 10.727 7.604 0.582 1.00 0.78 O ATOM 786 CB LYS A 48 12.833 6.247 -0.623 1.00 0.55 C ATOM 787 CG LYS A 48 13.892 5.961 -1.681 1.00 0.76 C ATOM 788 CD LYS A 48 13.938 4.497 -2.099 1.00 0.81 C ATOM 789 CE LYS A 48 14.513 3.617 -0.999 1.00 0.97 C ATOM 790 NZ LYS A 48 15.284 2.470 -1.552 1.00 1.19 N ATOM 0 H LYS A 48 14.069 6.892 1.850 1.00 0.61 H new ATOM 0 HA LYS A 48 13.285 8.350 -0.607 1.00 0.60 H new ATOM 0 HB2 LYS A 48 12.812 5.427 0.095 1.00 0.55 H new ATOM 0 HB3 LYS A 48 11.852 6.281 -1.097 1.00 0.55 H new ATOM 0 HG2 LYS A 48 13.696 6.577 -2.558 1.00 0.76 H new ATOM 0 HG3 LYS A 48 14.869 6.254 -1.297 1.00 0.76 H new ATOM 0 HD2 LYS A 48 12.933 4.158 -2.349 1.00 0.81 H new ATOM 0 HD3 LYS A 48 14.542 4.394 -3.001 1.00 0.81 H new ATOM 0 HE2 LYS A 48 15.161 4.214 -0.358 1.00 0.97 H new ATOM 0 HE3 LYS A 48 13.703 3.242 -0.373 1.00 0.97 H new ATOM 0 HZ1 LYS A 48 15.985 2.154 -0.852 1.00 1.19 H new ATOM 0 HZ2 LYS A 48 14.634 1.687 -1.769 1.00 1.19 H new ATOM 0 HZ3 LYS A 48 15.772 2.766 -2.421 1.00 1.19 H new ATOM 804 N ARG A 49 12.059 8.860 1.908 1.00 0.73 N ATOM 805 CA ARG A 49 10.980 9.364 2.766 1.00 0.84 C ATOM 806 C ARG A 49 9.825 9.944 1.949 1.00 0.91 C ATOM 807 O ARG A 49 8.740 9.365 1.892 1.00 1.75 O ATOM 808 CB ARG A 49 11.519 10.443 3.713 1.00 1.03 C ATOM 809 CG ARG A 49 12.490 9.925 4.760 1.00 1.35 C ATOM 810 CD ARG A 49 11.787 9.538 6.055 1.00 1.45 C ATOM 811 NE ARG A 49 10.834 8.440 5.883 1.00 1.92 N ATOM 812 CZ ARG A 49 9.842 8.183 6.741 1.00 2.48 C ATOM 813 NH1 ARG A 49 9.695 8.922 7.829 1.00 2.70 N ATOM 814 NH2 ARG A 49 9.008 7.178 6.519 1.00 3.23 N ATOM 0 H ARG A 49 12.982 9.223 2.148 1.00 0.73 H new ATOM 0 HA ARG A 49 10.601 8.518 3.339 1.00 0.84 H new ATOM 0 HB2 ARG A 49 12.016 11.213 3.123 1.00 1.03 H new ATOM 0 HB3 ARG A 49 10.679 10.920 4.218 1.00 1.03 H new ATOM 0 HG2 ARG A 49 13.021 9.059 4.364 1.00 1.35 H new ATOM 0 HG3 ARG A 49 13.238 10.690 4.969 1.00 1.35 H new ATOM 0 HD2 ARG A 49 12.534 9.251 6.795 1.00 1.45 H new ATOM 0 HD3 ARG A 49 11.263 10.408 6.451 1.00 1.45 H new ATOM 0 HE ARG A 49 10.932 7.839 5.065 1.00 1.92 H new ATOM 0 HH11 ARG A 49 10.340 9.690 8.015 1.00 2.70 H new ATOM 0 HH12 ARG A 49 8.937 8.723 8.482 1.00 2.70 H new ATOM 0 HH21 ARG A 49 9.121 6.595 5.690 1.00 3.23 H new ATOM 0 HH22 ARG A 49 8.253 6.987 7.178 1.00 3.23 H new ATOM 828 N GLY A 50 10.070 11.076 1.305 1.00 1.00 N ATOM 829 CA GLY A 50 9.025 11.748 0.563 1.00 1.07 C ATOM 830 C GLY A 50 9.174 11.558 -0.928 1.00 0.98 C ATOM 831 O GLY A 50 8.901 12.465 -1.711 1.00 1.12 O ATOM 0 H GLY A 50 10.977 11.542 1.284 1.00 1.00 H new ATOM 0 HA2 GLY A 50 8.054 11.369 0.881 1.00 1.07 H new ATOM 0 HA3 GLY A 50 9.043 12.813 0.796 1.00 1.07 H new ATOM 835 N LEU A 51 9.613 10.372 -1.324 1.00 0.81 N ATOM 836 CA LEU A 51 9.822 10.074 -2.732 1.00 0.81 C ATOM 837 C LEU A 51 8.637 9.343 -3.336 1.00 0.71 C ATOM 838 O LEU A 51 8.678 8.945 -4.498 1.00 0.88 O ATOM 839 CB LEU A 51 11.084 9.240 -2.935 1.00 0.82 C ATOM 840 CG LEU A 51 12.395 10.032 -2.920 1.00 1.11 C ATOM 841 CD1 LEU A 51 13.573 9.121 -3.219 1.00 1.46 C ATOM 842 CD2 LEU A 51 12.344 11.175 -3.925 1.00 1.95 C ATOM 0 H LEU A 51 9.831 9.602 -0.691 1.00 0.81 H new ATOM 0 HA LEU A 51 9.936 11.031 -3.240 1.00 0.81 H new ATOM 0 HB2 LEU A 51 11.128 8.480 -2.155 1.00 0.82 H new ATOM 0 HB3 LEU A 51 11.005 8.716 -3.887 1.00 0.82 H new ATOM 0 HG LEU A 51 12.526 10.453 -1.923 1.00 1.11 H new ATOM 0 HD11 LEU A 51 14.495 9.702 -3.204 1.00 1.46 H new ATOM 0 HD12 LEU A 51 13.626 8.336 -2.465 1.00 1.46 H new ATOM 0 HD13 LEU A 51 13.444 8.671 -4.203 1.00 1.46 H new ATOM 0 HD21 LEU A 51 13.285 11.725 -3.899 1.00 1.95 H new ATOM 0 HD22 LEU A 51 12.187 10.773 -4.926 1.00 1.95 H new ATOM 0 HD23 LEU A 51 11.524 11.847 -3.671 1.00 1.95 H new ATOM 854 N GLY A 52 7.582 9.153 -2.560 1.00 0.52 N ATOM 855 CA GLY A 52 6.422 8.487 -3.102 1.00 0.43 C ATOM 856 C GLY A 52 6.431 6.996 -2.844 1.00 0.32 C ATOM 857 O GLY A 52 5.382 6.360 -2.818 1.00 0.28 O ATOM 0 H GLY A 52 7.509 9.442 -1.584 1.00 0.52 H new ATOM 0 HA2 GLY A 52 5.522 8.921 -2.667 1.00 0.43 H new ATOM 0 HA3 GLY A 52 6.374 8.665 -4.176 1.00 0.43 H new ATOM 861 N LEU A 53 7.627 6.444 -2.677 1.00 0.31 N ATOM 862 CA LEU A 53 7.827 5.002 -2.577 1.00 0.27 C ATOM 863 C LEU A 53 6.925 4.378 -1.507 1.00 0.20 C ATOM 864 O LEU A 53 6.311 3.340 -1.745 1.00 0.20 O ATOM 865 CB LEU A 53 9.313 4.724 -2.292 1.00 0.29 C ATOM 866 CG LEU A 53 9.763 3.254 -2.324 1.00 0.33 C ATOM 867 CD1 LEU A 53 9.412 2.543 -1.029 1.00 0.55 C ATOM 868 CD2 LEU A 53 9.140 2.531 -3.508 1.00 0.67 C ATOM 0 H LEU A 53 8.489 6.985 -2.607 1.00 0.31 H new ATOM 0 HA LEU A 53 7.548 4.538 -3.523 1.00 0.27 H new ATOM 0 HB2 LEU A 53 9.907 5.277 -3.019 1.00 0.29 H new ATOM 0 HB3 LEU A 53 9.552 5.131 -1.310 1.00 0.29 H new ATOM 0 HG LEU A 53 10.847 3.240 -2.434 1.00 0.33 H new ATOM 0 HD11 LEU A 53 9.743 1.506 -1.082 1.00 0.55 H new ATOM 0 HD12 LEU A 53 9.908 3.040 -0.195 1.00 0.55 H new ATOM 0 HD13 LEU A 53 8.333 2.572 -0.879 1.00 0.55 H new ATOM 0 HD21 LEU A 53 9.470 1.492 -3.514 1.00 0.67 H new ATOM 0 HD22 LEU A 53 8.054 2.566 -3.425 1.00 0.67 H new ATOM 0 HD23 LEU A 53 9.449 3.016 -4.434 1.00 0.67 H new ATOM 880 N ALA A 54 6.835 5.021 -0.348 1.00 0.19 N ATOM 881 CA ALA A 54 5.972 4.544 0.733 1.00 0.17 C ATOM 882 C ALA A 54 4.533 4.350 0.247 1.00 0.15 C ATOM 883 O ALA A 54 3.892 3.336 0.528 1.00 0.15 O ATOM 884 CB ALA A 54 6.008 5.523 1.894 1.00 0.24 C ATOM 0 H ALA A 54 7.349 5.875 -0.130 1.00 0.19 H new ATOM 0 HA ALA A 54 6.346 3.576 1.068 1.00 0.17 H new ATOM 0 HB1 ALA A 54 5.363 5.161 2.695 1.00 0.24 H new ATOM 0 HB2 ALA A 54 7.030 5.612 2.263 1.00 0.24 H new ATOM 0 HB3 ALA A 54 5.657 6.499 1.558 1.00 0.24 H new ATOM 890 N SER A 55 4.034 5.333 -0.483 1.00 0.17 N ATOM 891 CA SER A 55 2.708 5.269 -1.066 1.00 0.21 C ATOM 892 C SER A 55 2.644 4.211 -2.173 1.00 0.21 C ATOM 893 O SER A 55 1.613 3.571 -2.359 1.00 0.25 O ATOM 894 CB SER A 55 2.337 6.641 -1.621 1.00 0.28 C ATOM 895 OG SER A 55 2.615 7.661 -0.677 1.00 1.08 O ATOM 0 H SER A 55 4.537 6.196 -0.687 1.00 0.17 H new ATOM 0 HA SER A 55 1.996 4.983 -0.292 1.00 0.21 H new ATOM 0 HB2 SER A 55 2.893 6.829 -2.539 1.00 0.28 H new ATOM 0 HB3 SER A 55 1.278 6.659 -1.880 1.00 0.28 H new ATOM 0 HG SER A 55 2.371 8.532 -1.055 1.00 1.08 H new ATOM 901 N HIS A 56 3.752 4.020 -2.892 1.00 0.21 N ATOM 902 CA HIS A 56 3.810 3.004 -3.951 1.00 0.23 C ATOM 903 C HIS A 56 3.669 1.610 -3.362 1.00 0.20 C ATOM 904 O HIS A 56 3.163 0.703 -4.014 1.00 0.23 O ATOM 905 CB HIS A 56 5.105 3.093 -4.775 1.00 0.29 C ATOM 906 CG HIS A 56 5.092 4.186 -5.806 1.00 0.45 C ATOM 907 ND1 HIS A 56 4.858 5.515 -5.685 1.00 0.79 N flip ATOM 908 CD2 HIS A 56 5.340 3.968 -7.147 1.00 0.70 C flip ATOM 909 CE1 HIS A 56 4.966 6.063 -6.936 1.00 0.99 C flip ATOM 910 NE2 HIS A 56 5.256 5.112 -7.799 1.00 0.93 N flip ATOM 0 H HIS A 56 4.615 4.549 -2.764 1.00 0.21 H new ATOM 0 HA HIS A 56 2.976 3.201 -4.624 1.00 0.23 H new ATOM 0 HB2 HIS A 56 5.945 3.254 -4.099 1.00 0.29 H new ATOM 0 HB3 HIS A 56 5.275 2.138 -5.273 1.00 0.29 H new ATOM 0 HD1 HIS A 56 4.642 6.015 -4.823 1.00 0.79 H new ATOM 0 HD2 HIS A 56 5.567 3.011 -7.592 1.00 0.70 H new ATOM 0 HE1 HIS A 56 4.834 7.108 -7.176 1.00 0.99 H new ATOM 919 N LEU A 57 4.113 1.454 -2.124 1.00 0.15 N ATOM 920 CA LEU A 57 3.948 0.200 -1.406 1.00 0.13 C ATOM 921 C LEU A 57 2.465 -0.061 -1.164 1.00 0.13 C ATOM 922 O LEU A 57 1.971 -1.169 -1.370 1.00 0.15 O ATOM 923 CB LEU A 57 4.704 0.251 -0.078 1.00 0.14 C ATOM 924 CG LEU A 57 6.211 0.472 -0.195 1.00 0.17 C ATOM 925 CD1 LEU A 57 6.815 0.722 1.173 1.00 0.19 C ATOM 926 CD2 LEU A 57 6.876 -0.723 -0.859 1.00 0.22 C ATOM 0 H LEU A 57 4.592 2.183 -1.595 1.00 0.15 H new ATOM 0 HA LEU A 57 4.357 -0.613 -2.005 1.00 0.13 H new ATOM 0 HB2 LEU A 57 4.282 1.050 0.531 1.00 0.14 H new ATOM 0 HB3 LEU A 57 4.530 -0.683 0.457 1.00 0.14 H new ATOM 0 HG LEU A 57 6.384 1.350 -0.817 1.00 0.17 H new ATOM 0 HD11 LEU A 57 7.889 0.878 1.074 1.00 0.19 H new ATOM 0 HD12 LEU A 57 6.359 1.608 1.616 1.00 0.19 H new ATOM 0 HD13 LEU A 57 6.631 -0.140 1.815 1.00 0.19 H new ATOM 0 HD21 LEU A 57 7.949 -0.547 -0.934 1.00 0.22 H new ATOM 0 HD22 LEU A 57 6.695 -1.618 -0.263 1.00 0.22 H new ATOM 0 HD23 LEU A 57 6.461 -0.862 -1.857 1.00 0.22 H new ATOM 938 N CYS A 58 1.759 0.983 -0.737 1.00 0.16 N ATOM 939 CA CYS A 58 0.310 0.916 -0.557 1.00 0.19 C ATOM 940 C CYS A 58 -0.379 0.639 -1.893 1.00 0.19 C ATOM 941 O CYS A 58 -1.318 -0.156 -1.969 1.00 0.20 O ATOM 942 CB CYS A 58 -0.211 2.228 0.044 1.00 0.23 C ATOM 943 SG CYS A 58 -1.987 2.240 0.379 1.00 0.27 S ATOM 0 H CYS A 58 2.168 1.889 -0.508 1.00 0.16 H new ATOM 0 HA CYS A 58 0.082 0.100 0.129 1.00 0.19 H new ATOM 0 HB2 CYS A 58 0.323 2.426 0.973 1.00 0.23 H new ATOM 0 HB3 CYS A 58 0.024 3.045 -0.638 1.00 0.23 H new ATOM 0 HG CYS A 58 -2.638 2.395 -0.736 1.00 0.27 H new ATOM 949 N VAL A 59 0.102 1.294 -2.943 1.00 0.19 N ATOM 950 CA VAL A 59 -0.425 1.103 -4.288 1.00 0.22 C ATOM 951 C VAL A 59 -0.189 -0.326 -4.770 1.00 0.20 C ATOM 952 O VAL A 59 -1.003 -0.887 -5.501 1.00 0.22 O ATOM 953 CB VAL A 59 0.198 2.109 -5.284 1.00 0.25 C ATOM 954 CG1 VAL A 59 -0.219 1.805 -6.717 1.00 0.29 C ATOM 955 CG2 VAL A 59 -0.202 3.528 -4.916 1.00 0.29 C ATOM 0 H VAL A 59 0.865 1.969 -2.886 1.00 0.19 H new ATOM 0 HA VAL A 59 -1.499 1.284 -4.245 1.00 0.22 H new ATOM 0 HB VAL A 59 1.282 2.012 -5.221 1.00 0.25 H new ATOM 0 HG11 VAL A 59 0.237 2.531 -7.390 1.00 0.29 H new ATOM 0 HG12 VAL A 59 0.112 0.802 -6.987 1.00 0.29 H new ATOM 0 HG13 VAL A 59 -1.304 1.864 -6.800 1.00 0.29 H new ATOM 0 HG21 VAL A 59 0.243 4.227 -5.625 1.00 0.29 H new ATOM 0 HG22 VAL A 59 -1.288 3.620 -4.949 1.00 0.29 H new ATOM 0 HG23 VAL A 59 0.152 3.757 -3.911 1.00 0.29 H new ATOM 965 N ALA A 60 0.917 -0.919 -4.347 1.00 0.18 N ATOM 966 CA ALA A 60 1.223 -2.296 -4.702 1.00 0.21 C ATOM 967 C ALA A 60 0.153 -3.246 -4.176 1.00 0.17 C ATOM 968 O ALA A 60 -0.201 -4.220 -4.842 1.00 0.17 O ATOM 969 CB ALA A 60 2.596 -2.691 -4.185 1.00 0.28 C ATOM 0 H ALA A 60 1.617 -0.468 -3.758 1.00 0.18 H new ATOM 0 HA ALA A 60 1.233 -2.370 -5.789 1.00 0.21 H new ATOM 0 HB1 ALA A 60 2.805 -3.724 -4.461 1.00 0.28 H new ATOM 0 HB2 ALA A 60 3.351 -2.038 -4.623 1.00 0.28 H new ATOM 0 HB3 ALA A 60 2.618 -2.594 -3.100 1.00 0.28 H new ATOM 975 N ALA A 61 -0.378 -2.962 -2.989 1.00 0.16 N ATOM 976 CA ALA A 61 -1.460 -3.767 -2.459 1.00 0.16 C ATOM 977 C ALA A 61 -2.740 -3.485 -3.232 1.00 0.14 C ATOM 978 O ALA A 61 -3.561 -4.382 -3.442 1.00 0.15 O ATOM 979 CB ALA A 61 -1.640 -3.504 -0.980 1.00 0.20 C ATOM 0 H ALA A 61 -0.079 -2.193 -2.390 1.00 0.16 H new ATOM 0 HA ALA A 61 -1.214 -4.822 -2.579 1.00 0.16 H new ATOM 0 HB1 ALA A 61 -2.457 -4.117 -0.598 1.00 0.20 H new ATOM 0 HB2 ALA A 61 -0.720 -3.755 -0.451 1.00 0.20 H new ATOM 0 HB3 ALA A 61 -1.873 -2.451 -0.823 1.00 0.20 H new ATOM 985 N PHE A 62 -2.894 -2.238 -3.674 1.00 0.14 N ATOM 986 CA PHE A 62 -4.012 -1.867 -4.530 1.00 0.15 C ATOM 987 C PHE A 62 -3.975 -2.676 -5.819 1.00 0.15 C ATOM 988 O PHE A 62 -4.954 -3.326 -6.174 1.00 0.16 O ATOM 989 CB PHE A 62 -3.987 -0.376 -4.880 1.00 0.17 C ATOM 990 CG PHE A 62 -4.413 0.552 -3.773 1.00 0.19 C ATOM 991 CD1 PHE A 62 -5.527 0.266 -3.008 1.00 0.21 C ATOM 992 CD2 PHE A 62 -3.716 1.727 -3.523 1.00 0.20 C ATOM 993 CE1 PHE A 62 -5.940 1.128 -2.008 1.00 0.23 C ATOM 994 CE2 PHE A 62 -4.124 2.596 -2.526 1.00 0.23 C ATOM 995 CZ PHE A 62 -5.238 2.294 -1.768 1.00 0.24 C ATOM 0 H PHE A 62 -2.259 -1.471 -3.452 1.00 0.14 H new ATOM 0 HA PHE A 62 -4.928 -2.079 -3.978 1.00 0.15 H new ATOM 0 HB2 PHE A 62 -2.976 -0.109 -5.187 1.00 0.17 H new ATOM 0 HB3 PHE A 62 -4.636 -0.211 -5.740 1.00 0.17 H new ATOM 0 HD1 PHE A 62 -6.082 -0.642 -3.193 1.00 0.21 H new ATOM 0 HD2 PHE A 62 -2.844 1.966 -4.114 1.00 0.20 H new ATOM 0 HE1 PHE A 62 -6.811 0.890 -1.415 1.00 0.23 H new ATOM 0 HE2 PHE A 62 -3.573 3.507 -2.342 1.00 0.23 H new ATOM 0 HZ PHE A 62 -5.560 2.968 -0.988 1.00 0.24 H new ATOM 1005 N GLU A 63 -2.832 -2.636 -6.500 1.00 0.16 N ATOM 1006 CA GLU A 63 -2.623 -3.382 -7.742 1.00 0.19 C ATOM 1007 C GLU A 63 -2.949 -4.857 -7.568 1.00 0.19 C ATOM 1008 O GLU A 63 -3.473 -5.506 -8.475 1.00 0.24 O ATOM 1009 CB GLU A 63 -1.170 -3.242 -8.194 1.00 0.22 C ATOM 1010 CG GLU A 63 -0.842 -1.894 -8.806 1.00 0.29 C ATOM 1011 CD GLU A 63 -1.452 -1.727 -10.183 1.00 1.16 C ATOM 1012 OE1 GLU A 63 -0.821 -2.161 -11.170 1.00 1.58 O ATOM 1013 OE2 GLU A 63 -2.566 -1.175 -10.291 1.00 1.98 O ATOM 0 H GLU A 63 -2.024 -2.086 -6.208 1.00 0.16 H new ATOM 0 HA GLU A 63 -3.293 -2.966 -8.495 1.00 0.19 H new ATOM 0 HB2 GLU A 63 -0.516 -3.410 -7.338 1.00 0.22 H new ATOM 0 HB3 GLU A 63 -0.950 -4.023 -8.921 1.00 0.22 H new ATOM 0 HG2 GLU A 63 -1.205 -1.102 -8.151 1.00 0.29 H new ATOM 0 HG3 GLU A 63 0.240 -1.781 -8.874 1.00 0.29 H new ATOM 1020 N HIS A 64 -2.639 -5.378 -6.392 1.00 0.17 N ATOM 1021 CA HIS A 64 -2.834 -6.789 -6.107 1.00 0.19 C ATOM 1022 C HIS A 64 -4.319 -7.105 -5.962 1.00 0.19 C ATOM 1023 O HIS A 64 -4.842 -8.005 -6.619 1.00 0.24 O ATOM 1024 CB HIS A 64 -2.077 -7.169 -4.833 1.00 0.20 C ATOM 1025 CG HIS A 64 -1.987 -8.645 -4.595 1.00 0.58 C ATOM 1026 ND1 HIS A 64 -2.595 -9.439 -3.683 1.00 1.50 N flip ATOM 1027 CD2 HIS A 64 -1.195 -9.480 -5.354 1.00 1.13 C flip ATOM 1028 CE1 HIS A 64 -2.161 -10.724 -3.904 1.00 1.68 C flip ATOM 1029 NE2 HIS A 64 -1.318 -10.719 -4.918 1.00 1.33 N flip ATOM 0 H HIS A 64 -2.250 -4.842 -5.617 1.00 0.17 H new ATOM 0 HA HIS A 64 -2.442 -7.375 -6.938 1.00 0.19 H new ATOM 0 HB2 HIS A 64 -1.069 -6.758 -4.885 1.00 0.20 H new ATOM 0 HB3 HIS A 64 -2.568 -6.703 -3.978 1.00 0.20 H new ATOM 0 HD2 HIS A 64 -0.570 -9.168 -6.178 1.00 1.13 H new ATOM 0 HE1 HIS A 64 -2.461 -11.595 -3.340 1.00 1.68 H new ATOM 0 HE2 HIS A 64 -0.841 -11.536 -5.301 1.00 1.33 H new ATOM 1038 N ALA A 65 -4.998 -6.344 -5.117 1.00 0.15 N ATOM 1039 CA ALA A 65 -6.403 -6.591 -4.834 1.00 0.16 C ATOM 1040 C ALA A 65 -7.289 -6.210 -6.012 1.00 0.15 C ATOM 1041 O ALA A 65 -8.164 -6.980 -6.395 1.00 0.17 O ATOM 1042 CB ALA A 65 -6.836 -5.851 -3.586 1.00 0.20 C ATOM 0 H ALA A 65 -4.599 -5.551 -4.616 1.00 0.15 H new ATOM 0 HA ALA A 65 -6.519 -7.661 -4.664 1.00 0.16 H new ATOM 0 HB1 ALA A 65 -7.890 -6.050 -3.393 1.00 0.20 H new ATOM 0 HB2 ALA A 65 -6.241 -6.189 -2.738 1.00 0.20 H new ATOM 0 HB3 ALA A 65 -6.689 -4.780 -3.728 1.00 0.20 H new ATOM 1048 N SER A 66 -7.066 -5.027 -6.582 1.00 0.16 N ATOM 1049 CA SER A 66 -7.867 -4.567 -7.721 1.00 0.20 C ATOM 1050 C SER A 66 -7.914 -5.604 -8.847 1.00 0.24 C ATOM 1051 O SER A 66 -8.990 -5.935 -9.348 1.00 0.31 O ATOM 1052 CB SER A 66 -7.326 -3.243 -8.264 1.00 0.24 C ATOM 1053 OG SER A 66 -5.951 -3.346 -8.597 1.00 1.21 O ATOM 0 H SER A 66 -6.344 -4.373 -6.279 1.00 0.16 H new ATOM 0 HA SER A 66 -8.883 -4.420 -7.355 1.00 0.20 H new ATOM 0 HB2 SER A 66 -7.895 -2.950 -9.146 1.00 0.24 H new ATOM 0 HB3 SER A 66 -7.464 -2.459 -7.520 1.00 0.24 H new ATOM 0 HG SER A 66 -5.409 -2.993 -7.861 1.00 1.21 H new ATOM 1059 N SER A 67 -6.752 -6.129 -9.225 1.00 0.25 N ATOM 1060 CA SER A 67 -6.669 -7.081 -10.327 1.00 0.33 C ATOM 1061 C SER A 67 -7.340 -8.408 -9.961 1.00 0.34 C ATOM 1062 O SER A 67 -7.809 -9.135 -10.836 1.00 0.44 O ATOM 1063 CB SER A 67 -5.205 -7.314 -10.726 1.00 0.39 C ATOM 1064 OG SER A 67 -5.104 -8.060 -11.932 1.00 1.20 O ATOM 0 H SER A 67 -5.857 -5.912 -8.786 1.00 0.25 H new ATOM 0 HA SER A 67 -7.201 -6.657 -11.179 1.00 0.33 H new ATOM 0 HB2 SER A 67 -4.703 -6.354 -10.848 1.00 0.39 H new ATOM 0 HB3 SER A 67 -4.689 -7.844 -9.925 1.00 0.39 H new ATOM 0 HG SER A 67 -4.159 -8.189 -12.159 1.00 1.20 H new ATOM 1070 N HIS A 68 -7.395 -8.720 -8.670 1.00 0.29 N ATOM 1071 CA HIS A 68 -8.021 -9.961 -8.220 1.00 0.35 C ATOM 1072 C HIS A 68 -9.461 -9.703 -7.756 1.00 0.37 C ATOM 1073 O HIS A 68 -10.114 -10.592 -7.207 1.00 0.44 O ATOM 1074 CB HIS A 68 -7.189 -10.594 -7.095 1.00 0.37 C ATOM 1075 CG HIS A 68 -7.452 -12.057 -6.878 1.00 0.48 C ATOM 1076 ND1 HIS A 68 -8.172 -12.702 -5.930 1.00 1.25 N flip ATOM 1077 CD2 HIS A 68 -6.923 -13.040 -7.683 1.00 1.16 C flip ATOM 1078 CE1 HIS A 68 -8.061 -14.047 -6.177 1.00 1.03 C flip ATOM 1079 NE2 HIS A 68 -7.302 -14.224 -7.241 1.00 0.82 N flip ATOM 0 H HIS A 68 -7.018 -8.138 -7.922 1.00 0.29 H new ATOM 0 HA HIS A 68 -8.058 -10.658 -9.057 1.00 0.35 H new ATOM 0 HB2 HIS A 68 -6.131 -10.457 -7.320 1.00 0.37 H new ATOM 0 HB3 HIS A 68 -7.389 -10.059 -6.166 1.00 0.37 H new ATOM 0 HD2 HIS A 68 -6.294 -12.869 -8.544 1.00 1.16 H new ATOM 0 HE1 HIS A 68 -8.520 -14.833 -5.595 1.00 1.03 H new ATOM 0 HE2 HIS A 68 -7.051 -15.123 -7.652 1.00 0.82 H new ATOM 1088 N SER A 69 -9.941 -8.479 -7.991 1.00 0.33 N ATOM 1089 CA SER A 69 -11.308 -8.080 -7.646 1.00 0.37 C ATOM 1090 C SER A 69 -11.560 -8.164 -6.137 1.00 0.34 C ATOM 1091 O SER A 69 -12.632 -8.573 -5.685 1.00 0.54 O ATOM 1092 CB SER A 69 -12.311 -8.937 -8.421 1.00 0.47 C ATOM 1093 OG SER A 69 -12.111 -8.795 -9.820 1.00 1.12 O ATOM 0 H SER A 69 -9.393 -7.737 -8.426 1.00 0.33 H new ATOM 0 HA SER A 69 -11.441 -7.037 -7.932 1.00 0.37 H new ATOM 0 HB2 SER A 69 -12.200 -9.983 -8.136 1.00 0.47 H new ATOM 0 HB3 SER A 69 -13.328 -8.642 -8.161 1.00 0.47 H new ATOM 0 HG SER A 69 -12.759 -9.351 -10.301 1.00 1.12 H new ATOM 1099 N ILE A 70 -10.572 -7.740 -5.365 1.00 0.22 N ATOM 1100 CA ILE A 70 -10.669 -7.744 -3.915 1.00 0.21 C ATOM 1101 C ILE A 70 -10.860 -6.315 -3.394 1.00 0.19 C ATOM 1102 O ILE A 70 -10.468 -5.349 -4.056 1.00 0.20 O ATOM 1103 CB ILE A 70 -9.405 -8.386 -3.285 1.00 0.23 C ATOM 1104 CG1 ILE A 70 -9.204 -9.798 -3.843 1.00 0.30 C ATOM 1105 CG2 ILE A 70 -9.504 -8.431 -1.765 1.00 0.27 C ATOM 1106 CD1 ILE A 70 -7.989 -10.505 -3.280 1.00 0.36 C ATOM 0 H ILE A 70 -9.685 -7.385 -5.724 1.00 0.22 H new ATOM 0 HA ILE A 70 -11.535 -8.340 -3.627 1.00 0.21 H new ATOM 0 HB ILE A 70 -8.545 -7.769 -3.546 1.00 0.23 H new ATOM 0 HG12 ILE A 70 -10.092 -10.394 -3.630 1.00 0.30 H new ATOM 0 HG13 ILE A 70 -9.111 -9.741 -4.928 1.00 0.30 H new ATOM 0 HG21 ILE A 70 -8.603 -8.886 -1.355 1.00 0.27 H new ATOM 0 HG22 ILE A 70 -9.607 -7.418 -1.377 1.00 0.27 H new ATOM 0 HG23 ILE A 70 -10.373 -9.021 -1.474 1.00 0.27 H new ATOM 0 HD11 ILE A 70 -7.910 -11.499 -3.720 1.00 0.36 H new ATOM 0 HD12 ILE A 70 -7.093 -9.932 -3.516 1.00 0.36 H new ATOM 0 HD13 ILE A 70 -8.089 -10.594 -2.198 1.00 0.36 H new ATOM 1118 N SER A 71 -11.482 -6.184 -2.230 1.00 0.19 N ATOM 1119 CA SER A 71 -11.668 -4.889 -1.594 1.00 0.19 C ATOM 1120 C SER A 71 -10.502 -4.620 -0.654 1.00 0.17 C ATOM 1121 O SER A 71 -9.735 -5.529 -0.350 1.00 0.19 O ATOM 1122 CB SER A 71 -12.990 -4.863 -0.830 1.00 0.23 C ATOM 1123 OG SER A 71 -14.075 -5.154 -1.697 1.00 1.01 O ATOM 0 H SER A 71 -11.869 -6.967 -1.704 1.00 0.19 H new ATOM 0 HA SER A 71 -11.700 -4.110 -2.356 1.00 0.19 H new ATOM 0 HB2 SER A 71 -12.961 -5.590 -0.018 1.00 0.23 H new ATOM 0 HB3 SER A 71 -13.134 -3.883 -0.375 1.00 0.23 H new ATOM 0 HG SER A 71 -14.913 -5.135 -1.190 1.00 1.01 H new ATOM 1129 N ILE A 72 -10.355 -3.381 -0.207 1.00 0.15 N ATOM 1130 CA ILE A 72 -9.200 -2.991 0.595 1.00 0.14 C ATOM 1131 C ILE A 72 -9.589 -1.989 1.684 1.00 0.14 C ATOM 1132 O ILE A 72 -10.559 -1.248 1.545 1.00 0.16 O ATOM 1133 CB ILE A 72 -8.095 -2.377 -0.314 1.00 0.14 C ATOM 1134 CG1 ILE A 72 -7.502 -3.437 -1.245 1.00 0.16 C ATOM 1135 CG2 ILE A 72 -6.991 -1.709 0.494 1.00 0.14 C ATOM 1136 CD1 ILE A 72 -6.260 -2.976 -1.976 1.00 0.20 C ATOM 0 H ILE A 72 -11.019 -2.628 -0.385 1.00 0.15 H new ATOM 0 HA ILE A 72 -8.814 -3.888 1.079 1.00 0.14 H new ATOM 0 HB ILE A 72 -8.575 -1.606 -0.916 1.00 0.14 H new ATOM 0 HG12 ILE A 72 -7.261 -4.326 -0.662 1.00 0.16 H new ATOM 0 HG13 ILE A 72 -8.256 -3.729 -1.976 1.00 0.16 H new ATOM 0 HG21 ILE A 72 -6.244 -1.296 -0.183 1.00 0.14 H new ATOM 0 HG22 ILE A 72 -7.416 -0.907 1.098 1.00 0.14 H new ATOM 0 HG23 ILE A 72 -6.522 -2.445 1.147 1.00 0.14 H new ATOM 0 HD11 ILE A 72 -5.896 -3.779 -2.617 1.00 0.20 H new ATOM 0 HD12 ILE A 72 -6.499 -2.105 -2.586 1.00 0.20 H new ATOM 0 HD13 ILE A 72 -5.489 -2.711 -1.252 1.00 0.20 H new ATOM 1148 N ILE A 73 -8.838 -2.012 2.778 1.00 0.13 N ATOM 1149 CA ILE A 73 -8.935 -1.021 3.841 1.00 0.13 C ATOM 1150 C ILE A 73 -7.529 -0.631 4.283 1.00 0.13 C ATOM 1151 O ILE A 73 -6.795 -1.449 4.820 1.00 0.13 O ATOM 1152 CB ILE A 73 -9.714 -1.562 5.061 1.00 0.14 C ATOM 1153 CG1 ILE A 73 -11.208 -1.688 4.735 1.00 0.19 C ATOM 1154 CG2 ILE A 73 -9.488 -0.675 6.282 1.00 0.15 C ATOM 1155 CD1 ILE A 73 -11.878 -0.370 4.396 1.00 0.24 C ATOM 0 H ILE A 73 -8.135 -2.730 2.954 1.00 0.13 H new ATOM 0 HA ILE A 73 -9.475 -0.158 3.452 1.00 0.13 H new ATOM 0 HB ILE A 73 -9.337 -2.557 5.298 1.00 0.14 H new ATOM 0 HG12 ILE A 73 -11.330 -2.372 3.895 1.00 0.19 H new ATOM 0 HG13 ILE A 73 -11.719 -2.135 5.588 1.00 0.19 H new ATOM 0 HG21 ILE A 73 -10.045 -1.074 7.130 1.00 0.15 H new ATOM 0 HG22 ILE A 73 -8.425 -0.653 6.524 1.00 0.15 H new ATOM 0 HG23 ILE A 73 -9.832 0.337 6.065 1.00 0.15 H new ATOM 0 HD11 ILE A 73 -12.932 -0.543 4.178 1.00 0.24 H new ATOM 0 HD12 ILE A 73 -11.790 0.311 5.242 1.00 0.24 H new ATOM 0 HD13 ILE A 73 -11.395 0.070 3.524 1.00 0.24 H new ATOM 1167 N PRO A 74 -7.120 0.609 4.034 1.00 0.17 N ATOM 1168 CA PRO A 74 -5.776 1.067 4.329 1.00 0.18 C ATOM 1169 C PRO A 74 -5.630 1.727 5.707 1.00 0.17 C ATOM 1170 O PRO A 74 -6.123 2.832 5.938 1.00 0.19 O ATOM 1171 CB PRO A 74 -5.519 2.084 3.211 1.00 0.23 C ATOM 1172 CG PRO A 74 -6.861 2.384 2.590 1.00 0.31 C ATOM 1173 CD PRO A 74 -7.902 1.667 3.407 1.00 0.23 C ATOM 0 HA PRO A 74 -5.069 0.239 4.366 1.00 0.18 H new ATOM 0 HB2 PRO A 74 -5.064 2.991 3.609 1.00 0.23 H new ATOM 0 HB3 PRO A 74 -4.830 1.680 2.470 1.00 0.23 H new ATOM 0 HG2 PRO A 74 -7.050 3.457 2.583 1.00 0.31 H new ATOM 0 HG3 PRO A 74 -6.888 2.049 1.553 1.00 0.31 H new ATOM 0 HD2 PRO A 74 -8.365 2.323 4.144 1.00 0.23 H new ATOM 0 HD3 PRO A 74 -8.704 1.268 2.786 1.00 0.23 H new ATOM 1181 N SER A 75 -4.953 1.032 6.618 1.00 0.16 N ATOM 1182 CA SER A 75 -4.506 1.623 7.881 1.00 0.17 C ATOM 1183 C SER A 75 -3.288 2.505 7.589 1.00 0.16 C ATOM 1184 O SER A 75 -2.869 3.344 8.387 1.00 0.20 O ATOM 1185 CB SER A 75 -4.159 0.519 8.889 1.00 0.20 C ATOM 1186 OG SER A 75 -3.845 1.053 10.164 1.00 1.19 O ATOM 0 H SER A 75 -4.699 0.051 6.505 1.00 0.16 H new ATOM 0 HA SER A 75 -5.299 2.229 8.320 1.00 0.17 H new ATOM 0 HB2 SER A 75 -5.000 -0.169 8.979 1.00 0.20 H new ATOM 0 HB3 SER A 75 -3.313 -0.059 8.518 1.00 0.20 H new ATOM 0 HG SER A 75 -3.631 0.322 10.781 1.00 1.19 H new ATOM 1192 N CYS A 76 -2.745 2.282 6.400 1.00 0.17 N ATOM 1193 CA CYS A 76 -1.714 3.112 5.781 1.00 0.17 C ATOM 1194 C CYS A 76 -2.270 4.480 5.391 1.00 0.16 C ATOM 1195 O CYS A 76 -1.676 5.180 4.575 1.00 0.20 O ATOM 1196 CB CYS A 76 -1.123 2.403 4.570 1.00 0.25 C ATOM 1197 SG CYS A 76 -0.806 0.663 4.883 1.00 0.90 S ATOM 0 H CYS A 76 -3.018 1.491 5.817 1.00 0.17 H new ATOM 0 HA CYS A 76 -0.921 3.273 6.511 1.00 0.17 H new ATOM 0 HB2 CYS A 76 -1.807 2.499 3.727 1.00 0.25 H new ATOM 0 HB3 CYS A 76 -0.193 2.893 4.283 1.00 0.25 H new ATOM 0 HG CYS A 76 -1.342 0.321 6.017 1.00 0.90 H new ATOM 1203 N SER A 77 -3.465 4.785 5.894 1.00 0.20 N ATOM 1204 CA SER A 77 -4.258 5.940 5.486 1.00 0.25 C ATOM 1205 C SER A 77 -3.498 7.277 5.478 1.00 0.24 C ATOM 1206 O SER A 77 -4.056 8.280 5.044 1.00 0.26 O ATOM 1207 CB SER A 77 -5.474 6.048 6.403 1.00 0.34 C ATOM 1208 OG SER A 77 -5.088 5.983 7.767 1.00 0.71 O ATOM 0 H SER A 77 -3.918 4.222 6.613 1.00 0.20 H new ATOM 0 HA SER A 77 -4.544 5.764 4.449 1.00 0.25 H new ATOM 0 HB2 SER A 77 -5.995 6.986 6.213 1.00 0.34 H new ATOM 0 HB3 SER A 77 -6.175 5.243 6.181 1.00 0.34 H new ATOM 0 HG SER A 77 -5.883 6.056 8.336 1.00 0.71 H new ATOM 1214 N TYR A 78 -2.249 7.317 5.940 1.00 0.23 N ATOM 1215 CA TYR A 78 -1.393 8.460 5.637 1.00 0.24 C ATOM 1216 C TYR A 78 -1.300 8.590 4.117 1.00 0.20 C ATOM 1217 O TYR A 78 -1.456 9.675 3.558 1.00 0.21 O ATOM 1218 CB TYR A 78 0.009 8.298 6.262 1.00 0.27 C ATOM 1219 CG TYR A 78 1.157 8.417 5.269 1.00 0.24 C ATOM 1220 CD1 TYR A 78 1.620 9.658 4.845 1.00 0.24 C ATOM 1221 CD2 TYR A 78 1.759 7.282 4.742 1.00 0.26 C ATOM 1222 CE1 TYR A 78 2.647 9.760 3.924 1.00 0.25 C ATOM 1223 CE2 TYR A 78 2.788 7.375 3.823 1.00 0.27 C ATOM 1224 CZ TYR A 78 3.228 8.614 3.415 1.00 0.25 C ATOM 1225 OH TYR A 78 4.249 8.706 2.494 1.00 0.30 O ATOM 0 H TYR A 78 -1.817 6.591 6.511 1.00 0.23 H new ATOM 0 HA TYR A 78 -1.824 9.364 6.067 1.00 0.24 H new ATOM 0 HB2 TYR A 78 0.137 9.052 7.039 1.00 0.27 H new ATOM 0 HB3 TYR A 78 0.066 7.325 6.750 1.00 0.27 H new ATOM 0 HD1 TYR A 78 1.170 10.557 5.241 1.00 0.24 H new ATOM 0 HD2 TYR A 78 1.417 6.307 5.056 1.00 0.26 H new ATOM 0 HE1 TYR A 78 2.994 10.732 3.604 1.00 0.25 H new ATOM 0 HE2 TYR A 78 3.244 6.480 3.427 1.00 0.27 H new ATOM 0 HH TYR A 78 4.755 9.531 2.648 1.00 0.30 H new ATOM 1235 N VAL A 79 -1.076 7.452 3.461 1.00 0.18 N ATOM 1236 CA VAL A 79 -1.088 7.373 2.013 1.00 0.17 C ATOM 1237 C VAL A 79 -2.471 7.714 1.503 1.00 0.18 C ATOM 1238 O VAL A 79 -2.638 8.558 0.638 1.00 0.19 O ATOM 1239 CB VAL A 79 -0.727 5.954 1.510 1.00 0.18 C ATOM 1240 CG1 VAL A 79 -0.800 5.884 -0.009 1.00 0.20 C ATOM 1241 CG2 VAL A 79 0.645 5.528 1.998 1.00 0.18 C ATOM 0 H VAL A 79 -0.882 6.564 3.924 1.00 0.18 H new ATOM 0 HA VAL A 79 -0.344 8.077 1.641 1.00 0.17 H new ATOM 0 HB VAL A 79 -1.460 5.261 1.923 1.00 0.18 H new ATOM 0 HG11 VAL A 79 -0.542 4.878 -0.340 1.00 0.20 H new ATOM 0 HG12 VAL A 79 -1.811 6.126 -0.336 1.00 0.20 H new ATOM 0 HG13 VAL A 79 -0.099 6.598 -0.440 1.00 0.20 H new ATOM 0 HG21 VAL A 79 0.868 4.527 1.628 1.00 0.18 H new ATOM 0 HG22 VAL A 79 1.396 6.227 1.630 1.00 0.18 H new ATOM 0 HG23 VAL A 79 0.658 5.523 3.088 1.00 0.18 H new ATOM 1251 N SER A 80 -3.461 7.064 2.079 1.00 0.20 N ATOM 1252 CA SER A 80 -4.837 7.194 1.622 1.00 0.25 C ATOM 1253 C SER A 80 -5.321 8.638 1.679 1.00 0.23 C ATOM 1254 O SER A 80 -6.002 9.110 0.777 1.00 0.23 O ATOM 1255 CB SER A 80 -5.728 6.310 2.478 1.00 0.36 C ATOM 1256 OG SER A 80 -5.163 5.020 2.595 1.00 0.99 O ATOM 0 H SER A 80 -3.340 6.434 2.872 1.00 0.20 H new ATOM 0 HA SER A 80 -4.884 6.879 0.580 1.00 0.25 H new ATOM 0 HB2 SER A 80 -5.851 6.753 3.466 1.00 0.36 H new ATOM 0 HB3 SER A 80 -6.721 6.242 2.033 1.00 0.36 H new ATOM 0 HG SER A 80 -5.221 4.558 1.733 1.00 0.99 H new ATOM 1262 N ASP A 81 -4.940 9.333 2.729 1.00 0.24 N ATOM 1263 CA ASP A 81 -5.405 10.692 2.966 1.00 0.25 C ATOM 1264 C ASP A 81 -4.860 11.660 1.920 1.00 0.25 C ATOM 1265 O ASP A 81 -5.611 12.433 1.343 1.00 0.27 O ATOM 1266 CB ASP A 81 -4.992 11.139 4.373 1.00 0.31 C ATOM 1267 CG ASP A 81 -5.307 12.593 4.670 1.00 0.38 C ATOM 1268 OD1 ASP A 81 -6.461 12.895 5.034 1.00 0.48 O ATOM 1269 OD2 ASP A 81 -4.382 13.430 4.589 1.00 0.47 O ATOM 0 H ASP A 81 -4.303 8.979 3.442 1.00 0.24 H new ATOM 0 HA ASP A 81 -6.492 10.701 2.886 1.00 0.25 H new ATOM 0 HB2 ASP A 81 -5.497 10.510 5.107 1.00 0.31 H new ATOM 0 HB3 ASP A 81 -3.921 10.976 4.496 1.00 0.31 H new ATOM 1274 N THR A 82 -3.553 11.642 1.698 1.00 0.23 N ATOM 1275 CA THR A 82 -2.948 12.549 0.728 1.00 0.25 C ATOM 1276 C THR A 82 -2.920 11.961 -0.695 1.00 0.22 C ATOM 1277 O THR A 82 -3.330 12.610 -1.663 1.00 0.23 O ATOM 1278 CB THR A 82 -1.529 12.995 1.167 1.00 0.28 C ATOM 1279 OG1 THR A 82 -0.963 13.894 0.202 1.00 0.31 O ATOM 1280 CG2 THR A 82 -0.595 11.810 1.362 1.00 0.26 C ATOM 0 H THR A 82 -2.897 11.019 2.169 1.00 0.23 H new ATOM 0 HA THR A 82 -3.587 13.431 0.699 1.00 0.25 H new ATOM 0 HB THR A 82 -1.637 13.504 2.125 1.00 0.28 H new ATOM 0 HG1 THR A 82 -0.068 14.167 0.495 1.00 0.31 H new ATOM 0 HG21 THR A 82 0.388 12.168 1.669 1.00 0.26 H new ATOM 0 HG22 THR A 82 -0.998 11.152 2.132 1.00 0.26 H new ATOM 0 HG23 THR A 82 -0.504 11.260 0.425 1.00 0.26 H new ATOM 1288 N PHE A 83 -2.454 10.725 -0.813 1.00 0.19 N ATOM 1289 CA PHE A 83 -2.171 10.126 -2.110 1.00 0.19 C ATOM 1290 C PHE A 83 -3.438 9.769 -2.869 1.00 0.19 C ATOM 1291 O PHE A 83 -3.503 9.945 -4.079 1.00 0.21 O ATOM 1292 CB PHE A 83 -1.322 8.873 -1.934 1.00 0.18 C ATOM 1293 CG PHE A 83 -0.467 8.547 -3.127 1.00 0.80 C ATOM 1294 CD1 PHE A 83 0.271 9.537 -3.749 1.00 0.81 C ATOM 1295 CD2 PHE A 83 -0.412 7.256 -3.629 1.00 1.54 C ATOM 1296 CE1 PHE A 83 1.055 9.250 -4.852 1.00 1.50 C ATOM 1297 CE2 PHE A 83 0.367 6.963 -4.733 1.00 2.25 C ATOM 1298 CZ PHE A 83 1.100 7.960 -5.345 1.00 2.24 C ATOM 0 H PHE A 83 -2.263 10.114 -0.019 1.00 0.19 H new ATOM 0 HA PHE A 83 -1.629 10.870 -2.693 1.00 0.19 H new ATOM 0 HB2 PHE A 83 -0.680 9.000 -1.062 1.00 0.18 H new ATOM 0 HB3 PHE A 83 -1.978 8.027 -1.727 1.00 0.18 H new ATOM 0 HD1 PHE A 83 0.235 10.547 -3.369 1.00 0.81 H new ATOM 0 HD2 PHE A 83 -0.983 6.472 -3.153 1.00 1.54 H new ATOM 0 HE1 PHE A 83 1.630 10.032 -5.326 1.00 1.50 H new ATOM 0 HE2 PHE A 83 0.402 5.954 -5.117 1.00 2.25 H new ATOM 0 HZ PHE A 83 1.708 7.732 -6.208 1.00 2.24 H new ATOM 1308 N LEU A 84 -4.440 9.264 -2.171 1.00 0.18 N ATOM 1309 CA LEU A 84 -5.658 8.805 -2.836 1.00 0.19 C ATOM 1310 C LEU A 84 -6.440 9.938 -3.510 1.00 0.22 C ATOM 1311 O LEU A 84 -6.990 9.738 -4.586 1.00 0.26 O ATOM 1312 CB LEU A 84 -6.546 8.023 -1.876 1.00 0.20 C ATOM 1313 CG LEU A 84 -6.113 6.570 -1.681 1.00 0.25 C ATOM 1314 CD1 LEU A 84 -6.978 5.871 -0.655 1.00 0.35 C ATOM 1315 CD2 LEU A 84 -6.164 5.826 -3.000 1.00 0.34 C ATOM 0 H LEU A 84 -4.441 9.160 -1.156 1.00 0.18 H new ATOM 0 HA LEU A 84 -5.337 8.137 -3.635 1.00 0.19 H new ATOM 0 HB2 LEU A 84 -6.549 8.525 -0.908 1.00 0.20 H new ATOM 0 HB3 LEU A 84 -7.571 8.040 -2.247 1.00 0.20 H new ATOM 0 HG LEU A 84 -5.087 6.573 -1.312 1.00 0.25 H new ATOM 0 HD11 LEU A 84 -6.644 4.840 -0.540 1.00 0.35 H new ATOM 0 HD12 LEU A 84 -6.898 6.388 0.301 1.00 0.35 H new ATOM 0 HD13 LEU A 84 -8.016 5.881 -0.987 1.00 0.35 H new ATOM 0 HD21 LEU A 84 -5.853 4.792 -2.847 1.00 0.34 H new ATOM 0 HD22 LEU A 84 -7.182 5.845 -3.389 1.00 0.34 H new ATOM 0 HD23 LEU A 84 -5.494 6.305 -3.714 1.00 0.34 H new ATOM 1327 N PRO A 85 -6.539 11.130 -2.901 1.00 0.22 N ATOM 1328 CA PRO A 85 -7.061 12.301 -3.604 1.00 0.26 C ATOM 1329 C PRO A 85 -6.200 12.661 -4.811 1.00 0.28 C ATOM 1330 O PRO A 85 -6.693 13.206 -5.800 1.00 0.33 O ATOM 1331 CB PRO A 85 -7.019 13.416 -2.562 1.00 0.28 C ATOM 1332 CG PRO A 85 -6.960 12.719 -1.255 1.00 0.30 C ATOM 1333 CD PRO A 85 -6.242 11.423 -1.496 1.00 0.22 C ATOM 0 HA PRO A 85 -8.063 12.126 -3.997 1.00 0.26 H new ATOM 0 HB2 PRO A 85 -6.150 14.058 -2.706 1.00 0.28 H new ATOM 0 HB3 PRO A 85 -7.901 14.053 -2.630 1.00 0.28 H new ATOM 0 HG2 PRO A 85 -6.433 13.323 -0.516 1.00 0.30 H new ATOM 0 HG3 PRO A 85 -7.962 12.541 -0.865 1.00 0.30 H new ATOM 0 HD2 PRO A 85 -5.170 11.519 -1.323 1.00 0.22 H new ATOM 0 HD3 PRO A 85 -6.603 10.634 -0.836 1.00 0.22 H new ATOM 1341 N ARG A 86 -4.908 12.348 -4.719 1.00 0.27 N ATOM 1342 CA ARG A 86 -3.985 12.571 -5.831 1.00 0.31 C ATOM 1343 C ARG A 86 -4.264 11.595 -6.975 1.00 0.35 C ATOM 1344 O ARG A 86 -4.281 11.987 -8.140 1.00 0.48 O ATOM 1345 CB ARG A 86 -2.525 12.447 -5.373 1.00 0.33 C ATOM 1346 CG ARG A 86 -2.019 13.659 -4.608 1.00 0.75 C ATOM 1347 CD ARG A 86 -0.572 13.477 -4.179 1.00 0.72 C ATOM 1348 NE ARG A 86 0.039 14.733 -3.743 1.00 1.43 N ATOM 1349 CZ ARG A 86 1.096 14.808 -2.931 1.00 1.69 C ATOM 1350 NH1 ARG A 86 1.605 13.706 -2.396 1.00 1.44 N ATOM 1351 NH2 ARG A 86 1.641 15.987 -2.657 1.00 2.56 N ATOM 0 H ARG A 86 -4.478 11.941 -3.889 1.00 0.27 H new ATOM 0 HA ARG A 86 -4.145 13.587 -6.193 1.00 0.31 H new ATOM 0 HB2 ARG A 86 -2.425 11.563 -4.743 1.00 0.33 H new ATOM 0 HB3 ARG A 86 -1.892 12.289 -6.246 1.00 0.33 H new ATOM 0 HG2 ARG A 86 -2.106 14.548 -5.232 1.00 0.75 H new ATOM 0 HG3 ARG A 86 -2.643 13.824 -3.730 1.00 0.75 H new ATOM 0 HD2 ARG A 86 -0.524 12.751 -3.367 1.00 0.72 H new ATOM 0 HD3 ARG A 86 0.002 13.065 -5.009 1.00 0.72 H new ATOM 0 HE ARG A 86 -0.368 15.605 -4.080 1.00 1.43 H new ATOM 0 HH11 ARG A 86 1.189 12.798 -2.605 1.00 1.44 H new ATOM 0 HH12 ARG A 86 2.413 13.766 -1.776 1.00 1.44 H new ATOM 0 HH21 ARG A 86 1.252 16.836 -3.067 1.00 2.56 H new ATOM 0 HH22 ARG A 86 2.449 16.044 -2.037 1.00 2.56 H new ATOM 1365 N ASN A 87 -4.489 10.328 -6.638 1.00 0.30 N ATOM 1366 CA ASN A 87 -4.857 9.328 -7.642 1.00 0.37 C ATOM 1367 C ASN A 87 -6.044 8.495 -7.153 1.00 0.34 C ATOM 1368 O ASN A 87 -5.893 7.491 -6.455 1.00 0.35 O ATOM 1369 CB ASN A 87 -3.663 8.435 -8.068 1.00 0.50 C ATOM 1370 CG ASN A 87 -3.118 7.486 -6.998 1.00 0.95 C ATOM 1371 OD1 ASN A 87 -2.707 6.367 -7.307 1.00 1.78 O ATOM 1372 ND2 ASN A 87 -3.068 7.923 -5.754 1.00 1.22 N ATOM 0 H ASN A 87 -4.424 9.969 -5.685 1.00 0.30 H new ATOM 0 HA ASN A 87 -5.159 9.866 -8.541 1.00 0.37 H new ATOM 0 HB2 ASN A 87 -3.968 7.842 -8.930 1.00 0.50 H new ATOM 0 HB3 ASN A 87 -2.851 9.082 -8.399 1.00 0.50 H new ATOM 0 HD21 ASN A 87 -2.682 7.329 -5.020 1.00 1.22 H new ATOM 0 HD22 ASN A 87 -3.416 8.855 -5.526 1.00 1.22 H new ATOM 1379 N PRO A 88 -7.259 8.936 -7.505 1.00 0.38 N ATOM 1380 CA PRO A 88 -8.511 8.335 -7.032 1.00 0.42 C ATOM 1381 C PRO A 88 -8.872 7.051 -7.773 1.00 0.49 C ATOM 1382 O PRO A 88 -10.046 6.776 -8.021 1.00 0.89 O ATOM 1383 CB PRO A 88 -9.561 9.423 -7.327 1.00 0.53 C ATOM 1384 CG PRO A 88 -8.801 10.610 -7.827 1.00 0.51 C ATOM 1385 CD PRO A 88 -7.520 10.076 -8.385 1.00 0.46 C ATOM 0 HA PRO A 88 -8.443 8.047 -5.983 1.00 0.42 H new ATOM 0 HB2 PRO A 88 -10.280 9.079 -8.071 1.00 0.53 H new ATOM 0 HB3 PRO A 88 -10.126 9.672 -6.429 1.00 0.53 H new ATOM 0 HG2 PRO A 88 -9.367 11.142 -8.591 1.00 0.51 H new ATOM 0 HG3 PRO A 88 -8.610 11.318 -7.021 1.00 0.51 H new ATOM 0 HD2 PRO A 88 -7.623 9.772 -9.427 1.00 0.46 H new ATOM 0 HD3 PRO A 88 -6.719 10.814 -8.346 1.00 0.46 H new ATOM 1393 N SER A 89 -7.873 6.237 -8.071 1.00 0.30 N ATOM 1394 CA SER A 89 -8.077 5.062 -8.904 1.00 0.36 C ATOM 1395 C SER A 89 -8.487 3.860 -8.061 1.00 0.34 C ATOM 1396 O SER A 89 -8.917 2.835 -8.583 1.00 0.42 O ATOM 1397 CB SER A 89 -6.791 4.747 -9.669 1.00 0.44 C ATOM 1398 OG SER A 89 -6.293 5.905 -10.319 1.00 1.37 O ATOM 0 H SER A 89 -6.914 6.367 -7.749 1.00 0.30 H new ATOM 0 HA SER A 89 -8.881 5.273 -9.610 1.00 0.36 H new ATOM 0 HB2 SER A 89 -6.039 4.359 -8.981 1.00 0.44 H new ATOM 0 HB3 SER A 89 -6.983 3.966 -10.405 1.00 0.44 H new ATOM 0 HG SER A 89 -5.469 5.681 -10.801 1.00 1.37 H new ATOM 1404 N TRP A 90 -8.376 4.004 -6.749 1.00 0.30 N ATOM 1405 CA TRP A 90 -8.517 2.870 -5.852 1.00 0.28 C ATOM 1406 C TRP A 90 -9.746 3.016 -4.965 1.00 0.32 C ATOM 1407 O TRP A 90 -9.918 2.276 -3.994 1.00 0.33 O ATOM 1408 CB TRP A 90 -7.252 2.744 -5.008 1.00 0.29 C ATOM 1409 CG TRP A 90 -6.010 3.052 -5.792 1.00 0.30 C ATOM 1410 CD1 TRP A 90 -5.202 4.142 -5.645 1.00 0.35 C ATOM 1411 CD2 TRP A 90 -5.452 2.284 -6.863 1.00 0.30 C ATOM 1412 NE1 TRP A 90 -4.174 4.092 -6.548 1.00 0.38 N ATOM 1413 CE2 TRP A 90 -4.303 2.963 -7.307 1.00 0.35 C ATOM 1414 CE3 TRP A 90 -5.810 1.085 -7.486 1.00 0.29 C ATOM 1415 CZ2 TRP A 90 -3.511 2.484 -8.345 1.00 0.39 C ATOM 1416 CZ3 TRP A 90 -5.023 0.610 -8.515 1.00 0.34 C ATOM 1417 CH2 TRP A 90 -3.885 1.308 -8.935 1.00 0.38 C ATOM 0 H TRP A 90 -8.189 4.893 -6.284 1.00 0.30 H new ATOM 0 HA TRP A 90 -8.653 1.964 -6.443 1.00 0.28 H new ATOM 0 HB2 TRP A 90 -7.318 3.420 -4.156 1.00 0.29 H new ATOM 0 HB3 TRP A 90 -7.185 1.732 -4.608 1.00 0.29 H new ATOM 0 HD1 TRP A 90 -5.352 4.930 -4.921 1.00 0.35 H new ATOM 0 HE1 TRP A 90 -3.432 4.786 -6.639 1.00 0.38 H new ATOM 0 HE3 TRP A 90 -6.687 0.540 -7.168 1.00 0.29 H new ATOM 0 HZ2 TRP A 90 -2.633 3.021 -8.673 1.00 0.39 H new ATOM 0 HZ3 TRP A 90 -5.289 -0.315 -9.004 1.00 0.34 H new ATOM 0 HH2 TRP A 90 -3.289 0.909 -9.743 1.00 0.38 H new ATOM 1428 N LYS A 91 -10.607 3.964 -5.319 1.00 0.37 N ATOM 1429 CA LYS A 91 -11.875 4.156 -4.620 1.00 0.43 C ATOM 1430 C LYS A 91 -12.743 2.887 -4.657 1.00 0.41 C ATOM 1431 O LYS A 91 -13.278 2.488 -3.626 1.00 0.42 O ATOM 1432 CB LYS A 91 -12.655 5.336 -5.209 1.00 0.55 C ATOM 1433 CG LYS A 91 -12.003 6.686 -4.970 1.00 1.20 C ATOM 1434 CD LYS A 91 -12.864 7.814 -5.512 1.00 1.38 C ATOM 1435 CE LYS A 91 -12.277 9.173 -5.176 1.00 1.83 C ATOM 1436 NZ LYS A 91 -13.067 10.284 -5.771 1.00 2.61 N ATOM 0 H LYS A 91 -10.450 4.614 -6.089 1.00 0.37 H new ATOM 0 HA LYS A 91 -11.634 4.375 -3.580 1.00 0.43 H new ATOM 0 HB2 LYS A 91 -12.769 5.184 -6.282 1.00 0.55 H new ATOM 0 HB3 LYS A 91 -13.657 5.347 -4.780 1.00 0.55 H new ATOM 0 HG2 LYS A 91 -11.840 6.830 -3.902 1.00 1.20 H new ATOM 0 HG3 LYS A 91 -11.024 6.710 -5.448 1.00 1.20 H new ATOM 0 HD2 LYS A 91 -12.958 7.714 -6.593 1.00 1.38 H new ATOM 0 HD3 LYS A 91 -13.869 7.738 -5.097 1.00 1.38 H new ATOM 0 HE2 LYS A 91 -12.240 9.294 -4.093 1.00 1.83 H new ATOM 0 HE3 LYS A 91 -11.250 9.224 -5.538 1.00 1.83 H new ATOM 0 HZ1 LYS A 91 -12.632 11.194 -5.517 1.00 2.61 H new ATOM 0 HZ2 LYS A 91 -13.082 10.184 -6.806 1.00 2.61 H new ATOM 0 HZ3 LYS A 91 -14.040 10.252 -5.406 1.00 2.61 H new ATOM 1450 N PRO A 92 -12.895 2.226 -5.837 1.00 0.41 N ATOM 1451 CA PRO A 92 -13.681 0.985 -5.962 1.00 0.42 C ATOM 1452 C PRO A 92 -13.185 -0.158 -5.080 1.00 0.38 C ATOM 1453 O PRO A 92 -13.830 -1.206 -4.989 1.00 0.48 O ATOM 1454 CB PRO A 92 -13.531 0.593 -7.436 1.00 0.46 C ATOM 1455 CG PRO A 92 -12.367 1.373 -7.935 1.00 0.69 C ATOM 1456 CD PRO A 92 -12.368 2.646 -7.149 1.00 0.43 C ATOM 0 HA PRO A 92 -14.708 1.160 -5.641 1.00 0.42 H new ATOM 0 HB2 PRO A 92 -13.361 -0.478 -7.542 1.00 0.46 H new ATOM 0 HB3 PRO A 92 -14.433 0.830 -7.999 1.00 0.46 H new ATOM 0 HG2 PRO A 92 -11.436 0.824 -7.790 1.00 0.69 H new ATOM 0 HG3 PRO A 92 -12.457 1.572 -9.003 1.00 0.69 H new ATOM 0 HD2 PRO A 92 -11.367 3.069 -7.065 1.00 0.43 H new ATOM 0 HD3 PRO A 92 -12.997 3.406 -7.612 1.00 0.43 H new ATOM 1464 N LEU A 93 -12.042 0.032 -4.451 1.00 0.30 N ATOM 1465 CA LEU A 93 -11.457 -0.988 -3.597 1.00 0.26 C ATOM 1466 C LEU A 93 -11.772 -0.719 -2.137 1.00 0.22 C ATOM 1467 O LEU A 93 -12.184 -1.614 -1.399 1.00 0.21 O ATOM 1468 CB LEU A 93 -9.946 -1.020 -3.791 1.00 0.25 C ATOM 1469 CG LEU A 93 -9.502 -1.160 -5.240 1.00 0.25 C ATOM 1470 CD1 LEU A 93 -7.996 -0.992 -5.357 1.00 0.26 C ATOM 1471 CD2 LEU A 93 -9.934 -2.508 -5.791 1.00 0.26 C ATOM 0 H LEU A 93 -11.495 0.890 -4.515 1.00 0.30 H new ATOM 0 HA LEU A 93 -11.885 -1.951 -3.874 1.00 0.26 H new ATOM 0 HB2 LEU A 93 -9.519 -0.105 -3.380 1.00 0.25 H new ATOM 0 HB3 LEU A 93 -9.535 -1.850 -3.216 1.00 0.25 H new ATOM 0 HG LEU A 93 -9.978 -0.375 -5.827 1.00 0.25 H new ATOM 0 HD11 LEU A 93 -7.698 -1.096 -6.400 1.00 0.26 H new ATOM 0 HD12 LEU A 93 -7.711 -0.004 -4.995 1.00 0.26 H new ATOM 0 HD13 LEU A 93 -7.497 -1.755 -4.760 1.00 0.26 H new ATOM 0 HD21 LEU A 93 -9.611 -2.597 -6.828 1.00 0.26 H new ATOM 0 HD22 LEU A 93 -9.482 -3.304 -5.200 1.00 0.26 H new ATOM 0 HD23 LEU A 93 -11.020 -2.591 -5.740 1.00 0.26 H new ATOM 1483 N ILE A 94 -11.590 0.524 -1.735 1.00 0.27 N ATOM 1484 CA ILE A 94 -11.683 0.894 -0.336 1.00 0.22 C ATOM 1485 C ILE A 94 -12.889 1.792 -0.083 1.00 0.27 C ATOM 1486 O ILE A 94 -13.888 1.729 -0.800 1.00 0.36 O ATOM 1487 CB ILE A 94 -10.407 1.637 0.126 1.00 0.25 C ATOM 1488 CG1 ILE A 94 -10.302 3.013 -0.528 1.00 0.39 C ATOM 1489 CG2 ILE A 94 -9.165 0.829 -0.205 1.00 0.27 C ATOM 1490 CD1 ILE A 94 -9.344 3.923 0.193 1.00 0.75 C ATOM 0 H ILE A 94 -11.375 1.299 -2.362 1.00 0.27 H new ATOM 0 HA ILE A 94 -11.794 -0.030 0.232 1.00 0.22 H new ATOM 0 HB ILE A 94 -10.478 1.764 1.206 1.00 0.25 H new ATOM 0 HG12 ILE A 94 -9.978 2.896 -1.562 1.00 0.39 H new ATOM 0 HG13 ILE A 94 -11.289 3.476 -0.553 1.00 0.39 H new ATOM 0 HG21 ILE A 94 -8.279 1.370 0.129 1.00 0.27 H new ATOM 0 HG22 ILE A 94 -9.213 -0.135 0.301 1.00 0.27 H new ATOM 0 HG23 ILE A 94 -9.110 0.672 -1.282 1.00 0.27 H new ATOM 0 HD11 ILE A 94 -9.307 4.888 -0.313 1.00 0.75 H new ATOM 0 HD12 ILE A 94 -9.680 4.065 1.220 1.00 0.75 H new ATOM 0 HD13 ILE A 94 -8.350 3.476 0.195 1.00 0.75 H new ATOM 1502 N HIS A 95 -12.794 2.590 0.974 1.00 0.31 N ATOM 1503 CA HIS A 95 -13.736 3.667 1.221 1.00 0.43 C ATOM 1504 C HIS A 95 -13.653 4.693 0.084 1.00 0.39 C ATOM 1505 O HIS A 95 -14.581 4.817 -0.714 1.00 0.55 O ATOM 1506 CB HIS A 95 -13.424 4.335 2.567 1.00 0.64 C ATOM 1507 CG HIS A 95 -13.656 3.454 3.760 1.00 1.05 C ATOM 1508 ND1 HIS A 95 -12.787 3.387 4.830 1.00 2.01 N ATOM 1509 CD2 HIS A 95 -14.685 2.627 4.065 1.00 1.22 C ATOM 1510 CE1 HIS A 95 -13.275 2.563 5.739 1.00 2.24 C ATOM 1511 NE2 HIS A 95 -14.425 2.089 5.300 1.00 1.70 N ATOM 0 H HIS A 95 -12.063 2.506 1.680 1.00 0.31 H new ATOM 0 HA HIS A 95 -14.747 3.262 1.259 1.00 0.43 H new ATOM 0 HB2 HIS A 95 -12.383 4.660 2.566 1.00 0.64 H new ATOM 0 HB3 HIS A 95 -14.037 5.231 2.666 1.00 0.64 H new ATOM 0 HD2 HIS A 95 -15.550 2.428 3.450 1.00 1.22 H new ATOM 0 HE1 HIS A 95 -12.811 2.318 6.683 1.00 2.24 H new ATOM 0 HE2 HIS A 95 -15.024 1.430 5.798 1.00 1.70 H new ATOM 1520 N SER A 96 -12.523 5.406 0.022 1.00 0.41 N ATOM 1521 CA SER A 96 -12.236 6.356 -1.056 1.00 0.49 C ATOM 1522 C SER A 96 -10.891 7.034 -0.804 1.00 0.67 C ATOM 1523 O SER A 96 -9.985 6.991 -1.636 1.00 1.53 O ATOM 1524 CB SER A 96 -13.337 7.417 -1.163 1.00 0.51 C ATOM 1525 OG SER A 96 -13.087 8.329 -2.223 1.00 1.43 O ATOM 0 H SER A 96 -11.781 5.340 0.719 1.00 0.41 H new ATOM 0 HA SER A 96 -12.198 5.804 -1.995 1.00 0.49 H new ATOM 0 HB2 SER A 96 -14.298 6.929 -1.322 1.00 0.51 H new ATOM 0 HB3 SER A 96 -13.409 7.963 -0.222 1.00 0.51 H new ATOM 0 HG SER A 96 -13.809 8.990 -2.263 1.00 1.43 H new ATOM 1531 N GLU A 97 -10.779 7.654 0.361 1.00 0.58 N ATOM 1532 CA GLU A 97 -9.566 8.321 0.785 1.00 0.52 C ATOM 1533 C GLU A 97 -9.194 7.755 2.162 1.00 0.61 C ATOM 1534 O GLU A 97 -9.378 6.558 2.393 1.00 0.83 O ATOM 1535 CB GLU A 97 -9.839 9.840 0.790 1.00 0.47 C ATOM 1536 CG GLU A 97 -8.677 10.739 1.166 1.00 1.09 C ATOM 1537 CD GLU A 97 -9.116 12.183 1.269 1.00 1.52 C ATOM 1538 OE1 GLU A 97 -9.736 12.684 0.306 1.00 1.89 O ATOM 1539 OE2 GLU A 97 -8.888 12.809 2.324 1.00 1.79 O ATOM 0 H GLU A 97 -11.537 7.706 1.042 1.00 0.58 H new ATOM 0 HA GLU A 97 -8.720 8.152 0.119 1.00 0.52 H new ATOM 0 HB2 GLU A 97 -10.184 10.127 -0.203 1.00 0.47 H new ATOM 0 HB3 GLU A 97 -10.659 10.036 1.481 1.00 0.47 H new ATOM 0 HG2 GLU A 97 -8.256 10.415 2.118 1.00 1.09 H new ATOM 0 HG3 GLU A 97 -7.887 10.648 0.420 1.00 1.09 H new