USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 410 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 51 ASN : amide:sc= -0.431! C(o=-0.62!,f=-8.1!) USER MOD Set 1.2: A 55 HIS : no HE2:sc= -0.191 K(o=-0.62,f=-1.8) USER MOD Set 2.1: A 41 CYS SG : rot -173:sc= -2.35! USER MOD Set 2.2: A 46 CYS SG : rot 120:sc= 0.0269 USER MOD Set 2.3: A 59 HIS : no HD1:sc= -2.26 K(o=-4.7,f=-6.7) USER MOD Set 2.4: A 63 HIS : no HD1:sc= -0.118 K(o=-4.7,f=-5.7) USER MOD Set 3.1: A 27 HIS :FLIP no HD1:sc= -12.2! C(o=-14!,f=-12!) USER MOD Set 3.2: A 31 TYR OH : rot 180:sc= -0.0465 USER MOD Set 4.1: A 10 CYS SG : rot -10:sc= 0.197 USER MOD Set 4.2: A 15 CYS SG : rot -169:sc= -3.96! USER MOD Set 4.3: A 28 HIS :FLIP no HD1:sc= -1.64 F(o=-6.6,f=-6) USER MOD Set 4.4: A 32 GLN : amide:sc= -0.608 K(o=-6,f=-7.6!) USER MOD Set 4.5: A 33 HIS : no HD1:sc= -0.0119 K(o=-6,f=-7.5) USER MOD Single : A 8 MET CE :methyl -140:sc= -0.198 (180deg=-1.17) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.81 K(o=-3.8,f=-8.3!) USER MOD Single : A 23 GLN : amide:sc= -0.022 K(o=-0.022,f=-1.1) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0345 K(o=-0.034,f=-0.6!) USER MOD Single : A 29 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.204) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00343) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl -169:sc= -1.38 (180deg=-1.68!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -26.036 -4.224 -8.699 1.00 0.00 N ATOM 60 CA GLY A 7 -25.344 -3.243 -7.884 1.00 0.00 C ATOM 61 C GLY A 7 -24.594 -2.222 -8.717 1.00 0.00 C ATOM 62 O GLY A 7 -24.321 -2.453 -9.894 1.00 0.00 O ATOM 0 HA2 GLY A 7 -26.065 -2.729 -7.248 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.643 -3.753 -7.223 1.00 0.00 H new ATOM 66 N MET A 8 -24.263 -1.090 -8.106 1.00 0.00 N ATOM 67 CA MET A 8 -23.540 -0.030 -8.800 1.00 0.00 C ATOM 68 C MET A 8 -22.098 0.056 -8.310 1.00 0.00 C ATOM 69 O MET A 8 -21.831 0.254 -7.124 1.00 0.00 O ATOM 70 CB MET A 8 -24.242 1.314 -8.595 1.00 0.00 C ATOM 71 CG MET A 8 -25.519 1.462 -9.406 1.00 0.00 C ATOM 72 SD MET A 8 -26.074 3.174 -9.519 1.00 0.00 S ATOM 73 CE MET A 8 -26.871 3.377 -7.928 1.00 0.00 C ATOM 0 H MET A 8 -24.484 -0.882 -7.132 1.00 0.00 H new ATOM 0 HA MET A 8 -23.530 -0.268 -9.864 1.00 0.00 H new ATOM 0 HB2 MET A 8 -24.477 1.434 -7.537 1.00 0.00 H new ATOM 0 HB3 MET A 8 -23.556 2.118 -8.863 1.00 0.00 H new ATOM 0 HG2 MET A 8 -25.355 1.070 -10.410 1.00 0.00 H new ATOM 0 HG3 MET A 8 -26.305 0.858 -8.953 1.00 0.00 H new ATOM 0 HE1 MET A 8 -27.784 3.959 -8.050 1.00 0.00 H new ATOM 0 HE2 MET A 8 -27.117 2.398 -7.517 1.00 0.00 H new ATOM 0 HE3 MET A 8 -26.197 3.897 -7.247 1.00 0.00 H new ATOM 83 N PRO A 9 -21.145 -0.097 -9.241 1.00 0.00 N ATOM 84 CA PRO A 9 -19.715 -0.040 -8.927 1.00 0.00 C ATOM 85 C PRO A 9 -19.259 1.366 -8.551 1.00 0.00 C ATOM 86 O PRO A 9 -19.897 2.355 -8.914 1.00 0.00 O ATOM 87 CB PRO A 9 -19.047 -0.487 -10.230 1.00 0.00 C ATOM 88 CG PRO A 9 -20.034 -0.154 -11.295 1.00 0.00 C ATOM 89 CD PRO A 9 -21.391 -0.336 -10.673 1.00 0.00 C ATOM 0 HA PRO A 9 -19.462 -0.661 -8.067 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -18.102 0.033 -10.389 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.825 -1.554 -10.215 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -19.899 0.869 -11.646 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -19.910 -0.806 -12.160 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -22.117 0.369 -11.079 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -21.784 -1.337 -10.852 1.00 0.00 H new ATOM 97 N CYS A 10 -18.152 1.449 -7.821 1.00 0.00 N ATOM 98 CA CYS A 10 -17.610 2.734 -7.395 1.00 0.00 C ATOM 99 C CYS A 10 -16.970 3.470 -8.569 1.00 0.00 C ATOM 100 O CYS A 10 -16.033 2.971 -9.191 1.00 0.00 O ATOM 101 CB CYS A 10 -16.579 2.533 -6.283 1.00 0.00 C ATOM 102 SG CYS A 10 -15.981 4.082 -5.535 1.00 0.00 S ATOM 0 H CYS A 10 -17.612 0.641 -7.512 1.00 0.00 H new ATOM 0 HA CYS A 10 -18.433 3.339 -7.014 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -17.018 1.911 -5.503 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -15.728 1.984 -6.686 1.00 0.00 H new ATOM 0 HG CYS A 10 -16.394 5.092 -6.241 1.00 0.00 H new ATOM 107 N ASP A 11 -17.484 4.659 -8.865 1.00 0.00 N ATOM 108 CA ASP A 11 -16.963 5.465 -9.962 1.00 0.00 C ATOM 109 C ASP A 11 -15.438 5.446 -9.974 1.00 0.00 C ATOM 110 O ASP A 11 -14.817 5.276 -11.024 1.00 0.00 O ATOM 111 CB ASP A 11 -17.466 6.905 -9.849 1.00 0.00 C ATOM 112 CG ASP A 11 -18.916 7.047 -10.270 1.00 0.00 C ATOM 113 OD1 ASP A 11 -19.380 6.223 -11.086 1.00 0.00 O ATOM 114 OD2 ASP A 11 -19.586 7.980 -9.782 1.00 0.00 O ATOM 0 H ASP A 11 -18.261 5.086 -8.360 1.00 0.00 H new ATOM 0 HA ASP A 11 -17.321 5.035 -10.897 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -17.355 7.246 -8.820 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -16.846 7.553 -10.468 1.00 0.00 H new ATOM 119 N PHE A 12 -14.840 5.623 -8.801 1.00 0.00 N ATOM 120 CA PHE A 12 -13.387 5.627 -8.676 1.00 0.00 C ATOM 121 C PHE A 12 -12.788 4.345 -9.246 1.00 0.00 C ATOM 122 O PHE A 12 -13.144 3.234 -8.852 1.00 0.00 O ATOM 123 CB PHE A 12 -12.980 5.786 -7.210 1.00 0.00 C ATOM 124 CG PHE A 12 -11.627 6.413 -7.028 1.00 0.00 C ATOM 125 CD1 PHE A 12 -10.518 5.900 -7.681 1.00 0.00 C ATOM 126 CD2 PHE A 12 -11.464 7.515 -6.204 1.00 0.00 C ATOM 127 CE1 PHE A 12 -9.271 6.474 -7.514 1.00 0.00 C ATOM 128 CE2 PHE A 12 -10.221 8.094 -6.034 1.00 0.00 C ATOM 129 CZ PHE A 12 -9.123 7.573 -6.691 1.00 0.00 C ATOM 0 H PHE A 12 -15.339 5.766 -7.923 1.00 0.00 H new ATOM 0 HA PHE A 12 -13.001 6.472 -9.246 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -13.725 6.395 -6.698 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.985 4.807 -6.732 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.629 5.042 -8.328 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.319 7.926 -5.688 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.414 6.063 -8.027 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.108 8.952 -5.389 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.151 8.024 -6.561 1.00 0.00 H new ATOM 139 N PRO A 13 -11.855 4.500 -10.198 1.00 0.00 N ATOM 140 CA PRO A 13 -11.187 3.366 -10.843 1.00 0.00 C ATOM 141 C PRO A 13 -10.240 2.637 -9.897 1.00 0.00 C ATOM 142 O PRO A 13 -9.577 3.257 -9.066 1.00 0.00 O ATOM 143 CB PRO A 13 -10.404 4.019 -11.985 1.00 0.00 C ATOM 144 CG PRO A 13 -10.177 5.421 -11.535 1.00 0.00 C ATOM 145 CD PRO A 13 -11.382 5.794 -10.717 1.00 0.00 C ATOM 0 HA PRO A 13 -11.898 2.608 -11.173 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.461 3.503 -12.164 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.966 3.989 -12.918 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.265 5.498 -10.943 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.062 6.091 -12.387 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.124 6.480 -9.911 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.143 6.286 -11.323 1.00 0.00 H new ATOM 153 N GLY A 14 -10.180 1.315 -10.029 1.00 0.00 N ATOM 154 CA GLY A 14 -9.310 0.523 -9.179 1.00 0.00 C ATOM 155 C GLY A 14 -9.981 0.115 -7.882 1.00 0.00 C ATOM 156 O GLY A 14 -9.863 -1.031 -7.447 1.00 0.00 O ATOM 0 H GLY A 14 -10.718 0.779 -10.709 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.995 -0.370 -9.718 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.409 1.094 -8.954 1.00 0.00 H new ATOM 160 N CYS A 15 -10.687 1.054 -7.263 1.00 0.00 N ATOM 161 CA CYS A 15 -11.379 0.788 -6.007 1.00 0.00 C ATOM 162 C CYS A 15 -11.943 -0.629 -5.986 1.00 0.00 C ATOM 163 O CYS A 15 -11.496 -1.475 -5.212 1.00 0.00 O ATOM 164 CB CYS A 15 -12.507 1.801 -5.797 1.00 0.00 C ATOM 165 SG CYS A 15 -13.629 1.389 -4.422 1.00 0.00 S ATOM 0 H CYS A 15 -10.795 2.007 -7.610 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.657 0.885 -5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -12.070 2.783 -5.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -13.088 1.877 -6.716 1.00 0.00 H new ATOM 0 HG CYS A 15 -14.675 2.159 -4.470 1.00 0.00 H new ATOM 170 N GLY A 16 -12.928 -0.882 -6.843 1.00 0.00 N ATOM 171 CA GLY A 16 -13.536 -2.197 -6.907 1.00 0.00 C ATOM 172 C GLY A 16 -14.613 -2.390 -5.857 1.00 0.00 C ATOM 173 O GLY A 16 -14.720 -3.459 -5.257 1.00 0.00 O ATOM 0 H GLY A 16 -13.315 -0.199 -7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.967 -2.347 -7.897 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.765 -2.957 -6.777 1.00 0.00 H new ATOM 177 N ARG A 17 -15.412 -1.351 -5.634 1.00 0.00 N ATOM 178 CA ARG A 17 -16.483 -1.410 -4.647 1.00 0.00 C ATOM 179 C ARG A 17 -17.849 -1.359 -5.325 1.00 0.00 C ATOM 180 O ARG A 17 -18.064 -0.579 -6.253 1.00 0.00 O ATOM 181 CB ARG A 17 -16.352 -0.257 -3.651 1.00 0.00 C ATOM 182 CG ARG A 17 -15.259 -0.467 -2.616 1.00 0.00 C ATOM 183 CD ARG A 17 -15.774 -1.239 -1.411 1.00 0.00 C ATOM 184 NE ARG A 17 -14.856 -1.161 -0.278 1.00 0.00 N ATOM 185 CZ ARG A 17 -13.735 -1.869 -0.190 1.00 0.00 C ATOM 186 NH1 ARG A 17 -13.395 -2.702 -1.163 1.00 0.00 N ATOM 187 NH2 ARG A 17 -12.951 -1.742 0.873 1.00 0.00 N ATOM 0 H ARG A 17 -15.338 -0.459 -6.123 1.00 0.00 H new ATOM 0 HA ARG A 17 -16.398 -2.355 -4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -16.150 0.664 -4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -17.304 -0.121 -3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -14.428 -1.008 -3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -14.872 0.499 -2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -16.747 -0.845 -1.117 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -15.923 -2.283 -1.686 1.00 0.00 H new ATOM 0 HE ARG A 17 -15.088 -0.528 0.488 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.994 -2.801 -1.982 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.534 -3.244 -1.093 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.209 -1.101 1.623 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.091 -2.286 0.940 1.00 0.00 H new ATOM 201 N ILE A 18 -18.769 -2.194 -4.854 1.00 0.00 N ATOM 202 CA ILE A 18 -20.114 -2.243 -5.414 1.00 0.00 C ATOM 203 C ILE A 18 -21.170 -2.104 -4.322 1.00 0.00 C ATOM 204 O ILE A 18 -21.050 -2.695 -3.249 1.00 0.00 O ATOM 205 CB ILE A 18 -20.357 -3.555 -6.183 1.00 0.00 C ATOM 206 CG1 ILE A 18 -19.365 -3.684 -7.341 1.00 0.00 C ATOM 207 CG2 ILE A 18 -21.788 -3.612 -6.695 1.00 0.00 C ATOM 208 CD1 ILE A 18 -19.429 -5.021 -8.046 1.00 0.00 C ATOM 0 H ILE A 18 -18.608 -2.846 -4.086 1.00 0.00 H new ATOM 0 HA ILE A 18 -20.198 -1.405 -6.106 1.00 0.00 H new ATOM 0 HB ILE A 18 -20.202 -4.392 -5.502 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -19.558 -2.892 -8.064 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -18.355 -3.530 -6.962 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -21.944 -4.545 -7.236 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -22.478 -3.561 -5.853 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -21.969 -2.770 -7.363 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -18.699 -5.041 -8.855 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -19.206 -5.818 -7.336 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -20.428 -5.169 -8.455 1.00 0.00 H new ATOM 220 N PHE A 19 -22.205 -1.319 -4.604 1.00 0.00 N ATOM 221 CA PHE A 19 -23.283 -1.103 -3.647 1.00 0.00 C ATOM 222 C PHE A 19 -24.641 -1.122 -4.343 1.00 0.00 C ATOM 223 O PHE A 19 -24.861 -0.401 -5.316 1.00 0.00 O ATOM 224 CB PHE A 19 -23.088 0.229 -2.920 1.00 0.00 C ATOM 225 CG PHE A 19 -21.662 0.500 -2.536 1.00 0.00 C ATOM 226 CD1 PHE A 19 -20.775 1.043 -3.453 1.00 0.00 C ATOM 227 CD2 PHE A 19 -21.207 0.213 -1.259 1.00 0.00 C ATOM 228 CE1 PHE A 19 -19.462 1.292 -3.103 1.00 0.00 C ATOM 229 CE2 PHE A 19 -19.895 0.461 -0.903 1.00 0.00 C ATOM 230 CZ PHE A 19 -19.021 1.002 -1.826 1.00 0.00 C ATOM 0 H PHE A 19 -22.319 -0.822 -5.487 1.00 0.00 H new ATOM 0 HA PHE A 19 -23.257 -1.914 -2.919 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -23.444 1.038 -3.559 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -23.705 0.237 -2.022 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -21.114 1.274 -4.452 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -21.886 -0.210 -0.533 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -18.780 1.713 -3.827 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -19.553 0.232 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 19 -17.995 1.198 -1.550 1.00 0.00 H new ATOM 240 N SER A 20 -25.547 -1.953 -3.837 1.00 0.00 N ATOM 241 CA SER A 20 -26.882 -2.070 -4.412 1.00 0.00 C ATOM 242 C SER A 20 -27.576 -0.712 -4.454 1.00 0.00 C ATOM 243 O SER A 20 -28.129 -0.317 -5.480 1.00 0.00 O ATOM 244 CB SER A 20 -27.723 -3.060 -3.605 1.00 0.00 C ATOM 245 OG SER A 20 -28.793 -3.572 -4.380 1.00 0.00 O ATOM 0 H SER A 20 -25.381 -2.555 -3.030 1.00 0.00 H new ATOM 0 HA SER A 20 -26.780 -2.439 -5.433 1.00 0.00 H new ATOM 0 HB2 SER A 20 -27.094 -3.881 -3.261 1.00 0.00 H new ATOM 0 HB3 SER A 20 -28.117 -2.567 -2.716 1.00 0.00 H new ATOM 0 HG SER A 20 -29.314 -4.204 -3.841 1.00 0.00 H new ATOM 251 N ASN A 21 -27.543 -0.002 -3.331 1.00 0.00 N ATOM 252 CA ASN A 21 -28.169 1.312 -3.238 1.00 0.00 C ATOM 253 C ASN A 21 -27.185 2.412 -3.625 1.00 0.00 C ATOM 254 O ASN A 21 -25.971 2.210 -3.600 1.00 0.00 O ATOM 255 CB ASN A 21 -28.689 1.553 -1.819 1.00 0.00 C ATOM 256 CG ASN A 21 -27.853 0.846 -0.770 1.00 0.00 C ATOM 257 OD1 ASN A 21 -26.646 0.670 -0.937 1.00 0.00 O ATOM 258 ND2 ASN A 21 -28.493 0.438 0.320 1.00 0.00 N ATOM 0 H ASN A 21 -27.089 -0.315 -2.473 1.00 0.00 H new ATOM 0 HA ASN A 21 -29.007 1.338 -3.934 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -28.695 2.624 -1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -29.721 1.209 -1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -27.983 -0.043 1.061 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -29.495 0.605 0.416 1.00 0.00 H new ATOM 265 N ARG A 22 -27.718 3.575 -3.983 1.00 0.00 N ATOM 266 CA ARG A 22 -26.888 4.707 -4.376 1.00 0.00 C ATOM 267 C ARG A 22 -26.319 5.416 -3.150 1.00 0.00 C ATOM 268 O ARG A 22 -25.108 5.605 -3.039 1.00 0.00 O ATOM 269 CB ARG A 22 -27.699 5.695 -5.218 1.00 0.00 C ATOM 270 CG ARG A 22 -26.967 6.995 -5.505 1.00 0.00 C ATOM 271 CD ARG A 22 -25.702 6.755 -6.313 1.00 0.00 C ATOM 272 NE ARG A 22 -25.978 6.653 -7.744 1.00 0.00 N ATOM 273 CZ ARG A 22 -26.429 7.663 -8.480 1.00 0.00 C ATOM 274 NH1 ARG A 22 -26.654 8.844 -7.922 1.00 0.00 N ATOM 275 NH2 ARG A 22 -26.656 7.491 -9.776 1.00 0.00 N ATOM 0 H ARG A 22 -28.721 3.758 -4.009 1.00 0.00 H new ATOM 0 HA ARG A 22 -26.059 4.326 -4.973 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -27.965 5.221 -6.163 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -28.632 5.920 -4.701 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -27.625 7.672 -6.050 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -26.712 7.486 -4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -24.999 7.569 -6.136 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -25.221 5.839 -5.970 1.00 0.00 H new ATOM 0 HE ARG A 22 -25.815 5.757 -8.203 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -26.481 8.979 -6.926 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -27.000 9.618 -8.489 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -26.484 6.583 -10.208 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -27.002 8.267 -10.340 1.00 0.00 H new ATOM 289 N GLN A 23 -27.200 5.804 -2.235 1.00 0.00 N ATOM 290 CA GLN A 23 -26.785 6.492 -1.018 1.00 0.00 C ATOM 291 C GLN A 23 -25.469 5.927 -0.495 1.00 0.00 C ATOM 292 O GLN A 23 -24.543 6.674 -0.178 1.00 0.00 O ATOM 293 CB GLN A 23 -27.868 6.373 0.056 1.00 0.00 C ATOM 294 CG GLN A 23 -29.207 6.957 -0.363 1.00 0.00 C ATOM 295 CD GLN A 23 -29.188 8.471 -0.430 1.00 0.00 C ATOM 296 OE1 GLN A 23 -28.367 9.122 0.217 1.00 0.00 O ATOM 297 NE2 GLN A 23 -30.095 9.041 -1.215 1.00 0.00 N ATOM 0 H GLN A 23 -28.206 5.654 -2.313 1.00 0.00 H new ATOM 0 HA GLN A 23 -26.637 7.545 -1.259 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -28.003 5.321 0.309 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -27.528 6.877 0.960 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -29.484 6.557 -1.339 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -29.975 6.638 0.342 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -30.756 8.463 -1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -30.130 10.057 -1.300 1.00 0.00 H new ATOM 306 N TYR A 24 -25.392 4.603 -0.408 1.00 0.00 N ATOM 307 CA TYR A 24 -24.190 3.937 0.079 1.00 0.00 C ATOM 308 C TYR A 24 -22.987 4.278 -0.794 1.00 0.00 C ATOM 309 O TYR A 24 -21.911 4.603 -0.290 1.00 0.00 O ATOM 310 CB TYR A 24 -24.399 2.422 0.111 1.00 0.00 C ATOM 311 CG TYR A 24 -25.195 1.946 1.304 1.00 0.00 C ATOM 312 CD1 TYR A 24 -26.496 2.385 1.517 1.00 0.00 C ATOM 313 CD2 TYR A 24 -24.648 1.055 2.219 1.00 0.00 C ATOM 314 CE1 TYR A 24 -27.227 1.953 2.606 1.00 0.00 C ATOM 315 CE2 TYR A 24 -25.372 0.616 3.310 1.00 0.00 C ATOM 316 CZ TYR A 24 -26.661 1.068 3.500 1.00 0.00 C ATOM 317 OH TYR A 24 -27.386 0.634 4.586 1.00 0.00 O ATOM 0 H TYR A 24 -26.148 3.970 -0.669 1.00 0.00 H new ATOM 0 HA TYR A 24 -23.993 4.291 1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -24.909 2.115 -0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -23.427 1.929 0.114 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -26.943 3.076 0.818 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -23.639 0.699 2.074 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -28.236 2.306 2.757 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -24.931 -0.078 4.011 1.00 0.00 H new ATOM 0 HH TYR A 24 -26.842 0.014 5.115 1.00 0.00 H new ATOM 327 N LEU A 25 -23.176 4.202 -2.107 1.00 0.00 N ATOM 328 CA LEU A 25 -22.108 4.503 -3.053 1.00 0.00 C ATOM 329 C LEU A 25 -21.490 5.867 -2.762 1.00 0.00 C ATOM 330 O LEU A 25 -20.299 5.972 -2.473 1.00 0.00 O ATOM 331 CB LEU A 25 -22.643 4.468 -4.486 1.00 0.00 C ATOM 332 CG LEU A 25 -21.689 4.968 -5.571 1.00 0.00 C ATOM 333 CD1 LEU A 25 -20.571 3.963 -5.803 1.00 0.00 C ATOM 334 CD2 LEU A 25 -22.445 5.235 -6.864 1.00 0.00 C ATOM 0 H LEU A 25 -24.060 3.934 -2.540 1.00 0.00 H new ATOM 0 HA LEU A 25 -21.334 3.743 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -22.924 3.442 -4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -23.554 5.066 -4.527 1.00 0.00 H new ATOM 0 HG LEU A 25 -21.244 5.904 -5.234 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -19.902 4.336 -6.578 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -20.012 3.821 -4.878 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -20.997 3.011 -6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -21.750 5.590 -7.625 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -22.918 4.314 -7.206 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -23.209 5.992 -6.689 1.00 0.00 H new ATOM 346 N ASN A 26 -22.310 6.910 -2.838 1.00 0.00 N ATOM 347 CA ASN A 26 -21.845 8.269 -2.581 1.00 0.00 C ATOM 348 C ASN A 26 -21.235 8.380 -1.187 1.00 0.00 C ATOM 349 O ASN A 26 -20.161 8.956 -1.011 1.00 0.00 O ATOM 350 CB ASN A 26 -23.001 9.261 -2.725 1.00 0.00 C ATOM 351 CG ASN A 26 -22.519 10.671 -3.009 1.00 0.00 C ATOM 352 OD1 ASN A 26 -21.407 11.046 -2.638 1.00 0.00 O ATOM 353 ND2 ASN A 26 -23.358 11.460 -3.671 1.00 0.00 N ATOM 0 H ASN A 26 -23.300 6.841 -3.075 1.00 0.00 H new ATOM 0 HA ASN A 26 -21.076 8.509 -3.315 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -23.658 8.935 -3.531 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -23.594 9.260 -1.810 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -23.090 12.419 -3.891 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -24.270 11.107 -3.959 1.00 0.00 H new ATOM 360 N HIS A 27 -21.928 7.824 -0.198 1.00 0.00 N ATOM 361 CA HIS A 27 -21.454 7.859 1.181 1.00 0.00 C ATOM 362 C HIS A 27 -20.071 7.225 1.297 1.00 0.00 C ATOM 363 O HIS A 27 -19.224 7.693 2.059 1.00 0.00 O ATOM 364 CB HIS A 27 -22.439 7.135 2.100 1.00 0.00 C ATOM 365 CG HIS A 27 -22.252 7.457 3.550 1.00 0.00 C ATOM 366 ND1 HIS A 27 -22.829 8.402 4.328 1.00 0.00 N flip ATOM 367 CD2 HIS A 27 -21.383 6.767 4.369 1.00 0.00 C flip ATOM 368 CE1 HIS A 27 -22.303 8.268 5.590 1.00 0.00 C flip ATOM 369 NE2 HIS A 27 -21.434 7.274 5.588 1.00 0.00 N flip ATOM 0 H HIS A 27 -22.819 7.344 -0.326 1.00 0.00 H new ATOM 0 HA HIS A 27 -21.382 8.902 1.488 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -23.456 7.396 1.807 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -22.332 6.060 1.958 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -20.758 5.941 4.062 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -22.559 8.877 6.445 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -20.894 6.952 6.391 1.00 0.00 H new ATOM 377 N HIS A 28 -19.850 6.157 0.537 1.00 0.00 N ATOM 378 CA HIS A 28 -18.569 5.459 0.555 1.00 0.00 C ATOM 379 C HIS A 28 -17.475 6.314 -0.077 1.00 0.00 C ATOM 380 O HIS A 28 -16.348 6.362 0.415 1.00 0.00 O ATOM 381 CB HIS A 28 -18.681 4.125 -0.184 1.00 0.00 C ATOM 382 CG HIS A 28 -17.392 3.668 -0.794 1.00 0.00 C ATOM 383 ND1 HIS A 28 -16.825 3.960 -1.988 1.00 0.00 N flip ATOM 384 CD2 HIS A 28 -16.525 2.803 -0.161 1.00 0.00 C flip ATOM 385 CE1 HIS A 28 -15.637 3.274 -2.053 1.00 0.00 C flip ATOM 386 NE2 HIS A 28 -15.479 2.584 -0.938 1.00 0.00 N flip ATOM 0 H HIS A 28 -20.540 5.756 -0.098 1.00 0.00 H new ATOM 0 HA HIS A 28 -18.302 5.269 1.594 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -19.035 3.363 0.510 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -19.433 4.216 -0.968 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -16.677 2.372 0.817 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.944 3.295 -2.881 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -14.685 1.984 -0.715 1.00 0.00 H new ATOM 394 N LYS A 29 -17.815 6.987 -1.171 1.00 0.00 N ATOM 395 CA LYS A 29 -16.863 7.842 -1.870 1.00 0.00 C ATOM 396 C LYS A 29 -16.538 9.084 -1.047 1.00 0.00 C ATOM 397 O LYS A 29 -15.605 9.823 -1.360 1.00 0.00 O ATOM 398 CB LYS A 29 -17.422 8.253 -3.234 1.00 0.00 C ATOM 399 CG LYS A 29 -17.744 7.077 -4.139 1.00 0.00 C ATOM 400 CD LYS A 29 -18.783 7.446 -5.185 1.00 0.00 C ATOM 401 CE LYS A 29 -18.137 8.050 -6.423 1.00 0.00 C ATOM 402 NZ LYS A 29 -17.930 9.518 -6.280 1.00 0.00 N ATOM 0 H LYS A 29 -18.743 6.957 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 29 -15.944 7.275 -2.016 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -18.326 8.843 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.699 8.898 -3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -16.834 6.737 -4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -18.111 6.244 -3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -19.350 6.558 -5.465 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -19.492 8.156 -4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -17.179 7.564 -6.606 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -18.765 7.855 -7.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -18.068 9.979 -7.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -18.614 9.900 -5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.963 9.701 -5.943 1.00 0.00 H new ATOM 416 N LYS A 30 -17.313 9.307 0.009 1.00 0.00 N ATOM 417 CA LYS A 30 -17.107 10.457 0.881 1.00 0.00 C ATOM 418 C LYS A 30 -16.548 10.023 2.232 1.00 0.00 C ATOM 419 O LYS A 30 -15.915 10.812 2.935 1.00 0.00 O ATOM 420 CB LYS A 30 -18.422 11.214 1.080 1.00 0.00 C ATOM 421 CG LYS A 30 -18.235 12.644 1.559 1.00 0.00 C ATOM 422 CD LYS A 30 -19.481 13.168 2.252 1.00 0.00 C ATOM 423 CE LYS A 30 -20.610 13.410 1.261 1.00 0.00 C ATOM 424 NZ LYS A 30 -21.729 14.179 1.872 1.00 0.00 N ATOM 0 H LYS A 30 -18.090 8.706 0.282 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.383 11.118 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.972 11.224 0.139 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -19.036 10.675 1.802 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.389 12.691 2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.993 13.284 0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -19.806 12.453 3.008 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.246 14.097 2.772 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.225 13.953 0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.984 12.453 0.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -22.478 14.323 1.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -22.113 13.650 2.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -21.378 15.102 2.198 1.00 0.00 H new ATOM 438 N TYR A 31 -16.785 8.766 2.589 1.00 0.00 N ATOM 439 CA TYR A 31 -16.307 8.228 3.856 1.00 0.00 C ATOM 440 C TYR A 31 -15.008 7.450 3.663 1.00 0.00 C ATOM 441 O TYR A 31 -14.003 7.727 4.316 1.00 0.00 O ATOM 442 CB TYR A 31 -17.368 7.322 4.484 1.00 0.00 C ATOM 443 CG TYR A 31 -18.360 8.063 5.352 1.00 0.00 C ATOM 444 CD1 TYR A 31 -19.172 9.057 4.820 1.00 0.00 C ATOM 445 CD2 TYR A 31 -18.485 7.768 6.704 1.00 0.00 C ATOM 446 CE1 TYR A 31 -20.079 9.737 5.610 1.00 0.00 C ATOM 447 CE2 TYR A 31 -19.391 8.442 7.501 1.00 0.00 C ATOM 448 CZ TYR A 31 -20.185 9.426 6.950 1.00 0.00 C ATOM 449 OH TYR A 31 -21.088 10.099 7.739 1.00 0.00 O ATOM 0 H TYR A 31 -17.306 8.100 2.018 1.00 0.00 H new ATOM 0 HA TYR A 31 -16.112 9.066 4.526 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -17.908 6.805 3.691 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -16.873 6.558 5.084 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -19.093 9.302 3.771 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -17.864 6.999 7.139 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -20.702 10.508 5.181 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -19.477 8.199 8.550 1.00 0.00 H new ATOM 0 HH TYR A 31 -21.038 9.759 8.657 1.00 0.00 H new ATOM 459 N GLN A 32 -15.039 6.476 2.759 1.00 0.00 N ATOM 460 CA GLN A 32 -13.866 5.657 2.479 1.00 0.00 C ATOM 461 C GLN A 32 -12.856 6.426 1.632 1.00 0.00 C ATOM 462 O GLN A 32 -11.659 6.421 1.920 1.00 0.00 O ATOM 463 CB GLN A 32 -14.275 4.370 1.761 1.00 0.00 C ATOM 464 CG GLN A 32 -14.598 3.224 2.706 1.00 0.00 C ATOM 465 CD GLN A 32 -14.301 1.866 2.099 1.00 0.00 C ATOM 466 OE1 GLN A 32 -13.440 1.737 1.229 1.00 0.00 O ATOM 467 NE2 GLN A 32 -15.015 0.844 2.557 1.00 0.00 N ATOM 0 H GLN A 32 -15.863 6.235 2.208 1.00 0.00 H new ATOM 0 HA GLN A 32 -13.398 5.401 3.429 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -15.146 4.572 1.137 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -13.469 4.064 1.094 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -14.022 3.341 3.624 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -15.651 3.272 2.982 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -15.719 0.997 3.279 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -14.859 -0.094 2.186 1.00 0.00 H new ATOM 476 N HIS A 33 -13.347 7.085 0.587 1.00 0.00 N ATOM 477 CA HIS A 33 -12.487 7.859 -0.301 1.00 0.00 C ATOM 478 C HIS A 33 -12.319 9.286 0.212 1.00 0.00 C ATOM 479 O HIS A 33 -11.879 10.171 -0.521 1.00 0.00 O ATOM 480 CB HIS A 33 -13.065 7.878 -1.716 1.00 0.00 C ATOM 481 CG HIS A 33 -12.898 6.583 -2.450 1.00 0.00 C ATOM 482 ND1 HIS A 33 -11.741 5.834 -2.400 1.00 0.00 N ATOM 483 CD2 HIS A 33 -13.750 5.904 -3.252 1.00 0.00 C ATOM 484 CE1 HIS A 33 -11.889 4.751 -3.142 1.00 0.00 C ATOM 485 NE2 HIS A 33 -13.099 4.769 -3.670 1.00 0.00 N ATOM 0 H HIS A 33 -14.335 7.098 0.335 1.00 0.00 H new ATOM 0 HA HIS A 33 -11.507 7.382 -0.323 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -14.126 8.121 -1.663 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -12.584 8.673 -2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.755 6.199 -3.515 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.146 3.981 -3.291 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -13.487 4.056 -4.288 1.00 0.00 H new ATOM 579 N PHE A 39 -3.162 7.124 2.211 1.00 0.00 N ATOM 580 CA PHE A 39 -2.856 5.912 1.460 1.00 0.00 C ATOM 581 C PHE A 39 -1.616 5.223 2.021 1.00 0.00 C ATOM 582 O PHE A 39 -0.496 5.708 1.858 1.00 0.00 O ATOM 583 CB PHE A 39 -2.645 6.243 -0.019 1.00 0.00 C ATOM 584 CG PHE A 39 -3.867 6.802 -0.689 1.00 0.00 C ATOM 585 CD1 PHE A 39 -4.301 8.088 -0.407 1.00 0.00 C ATOM 586 CD2 PHE A 39 -4.583 6.042 -1.600 1.00 0.00 C ATOM 587 CE1 PHE A 39 -5.426 8.604 -1.021 1.00 0.00 C ATOM 588 CE2 PHE A 39 -5.709 6.554 -2.218 1.00 0.00 C ATOM 589 CZ PHE A 39 -6.130 7.837 -1.929 1.00 0.00 C ATOM 0 HA PHE A 39 -3.702 5.232 1.556 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.830 6.961 -0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.334 5.340 -0.544 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.754 8.693 0.300 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.258 5.038 -1.830 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.755 9.607 -0.791 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.259 5.951 -2.926 1.00 0.00 H new ATOM 0 HZ PHE A 39 -7.008 8.240 -2.412 1.00 0.00 H new ATOM 599 N SER A 40 -1.824 4.090 2.684 1.00 0.00 N ATOM 600 CA SER A 40 -0.724 3.336 3.273 1.00 0.00 C ATOM 601 C SER A 40 0.035 2.557 2.204 1.00 0.00 C ATOM 602 O SER A 40 -0.530 2.174 1.179 1.00 0.00 O ATOM 603 CB SER A 40 -1.250 2.376 4.342 1.00 0.00 C ATOM 604 OG SER A 40 -1.839 1.230 3.753 1.00 0.00 O ATOM 0 H SER A 40 -2.744 3.674 2.827 1.00 0.00 H new ATOM 0 HA SER A 40 -0.038 4.045 3.737 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.433 2.073 4.997 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.985 2.887 4.964 1.00 0.00 H new ATOM 0 HG SER A 40 -2.166 0.632 4.457 1.00 0.00 H new ATOM 610 N CYS A 41 1.320 2.325 2.450 1.00 0.00 N ATOM 611 CA CYS A 41 2.160 1.592 1.510 1.00 0.00 C ATOM 612 C CYS A 41 1.958 0.087 1.660 1.00 0.00 C ATOM 613 O CYS A 41 1.902 -0.450 2.766 1.00 0.00 O ATOM 614 CB CYS A 41 3.633 1.945 1.726 1.00 0.00 C ATOM 615 SG CYS A 41 4.773 1.121 0.569 1.00 0.00 S ATOM 0 H CYS A 41 1.803 2.634 3.293 1.00 0.00 H new ATOM 0 HA CYS A 41 1.869 1.881 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.754 3.024 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.913 1.680 2.746 1.00 0.00 H new ATOM 0 HG CYS A 41 6.000 1.368 0.919 1.00 0.00 H new ATOM 620 N PRO A 42 1.847 -0.611 0.520 1.00 0.00 N ATOM 621 CA PRO A 42 1.651 -2.064 0.497 1.00 0.00 C ATOM 622 C PRO A 42 2.891 -2.823 0.956 1.00 0.00 C ATOM 623 O PRO A 42 2.940 -4.051 0.881 1.00 0.00 O ATOM 624 CB PRO A 42 1.357 -2.359 -0.976 1.00 0.00 C ATOM 625 CG PRO A 42 2.007 -1.246 -1.722 1.00 0.00 C ATOM 626 CD PRO A 42 1.904 -0.037 -0.835 1.00 0.00 C ATOM 0 HA PRO A 42 0.858 -2.379 1.175 1.00 0.00 H new ATOM 0 HB2 PRO A 42 1.762 -3.326 -1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.284 -2.390 -1.167 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.048 -1.480 -1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.510 -1.073 -2.676 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.762 0.624 -0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.014 0.552 -1.060 1.00 0.00 H new ATOM 634 N GLU A 43 3.889 -2.085 1.431 1.00 0.00 N ATOM 635 CA GLU A 43 5.130 -2.691 1.901 1.00 0.00 C ATOM 636 C GLU A 43 5.233 -2.609 3.421 1.00 0.00 C ATOM 637 O GLU A 43 5.109 -1.541 4.021 1.00 0.00 O ATOM 638 CB GLU A 43 6.335 -2.001 1.259 1.00 0.00 C ATOM 639 CG GLU A 43 6.633 -2.484 -0.150 1.00 0.00 C ATOM 640 CD GLU A 43 7.050 -3.941 -0.192 1.00 0.00 C ATOM 641 OE1 GLU A 43 8.195 -4.242 0.205 1.00 0.00 O ATOM 642 OE2 GLU A 43 6.232 -4.781 -0.623 1.00 0.00 O ATOM 0 H GLU A 43 3.863 -1.068 1.501 1.00 0.00 H new ATOM 0 HA GLU A 43 5.125 -3.742 1.611 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.158 -0.926 1.236 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.213 -2.166 1.884 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.749 -2.345 -0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.425 -1.871 -0.580 1.00 0.00 H new ATOM 649 N PRO A 44 5.464 -3.765 4.061 1.00 0.00 N ATOM 650 CA PRO A 44 5.589 -3.851 5.519 1.00 0.00 C ATOM 651 C PRO A 44 6.868 -3.198 6.031 1.00 0.00 C ATOM 652 O PRO A 44 6.832 -2.370 6.941 1.00 0.00 O ATOM 653 CB PRO A 44 5.616 -5.359 5.784 1.00 0.00 C ATOM 654 CG PRO A 44 6.128 -5.957 4.520 1.00 0.00 C ATOM 655 CD PRO A 44 5.623 -5.076 3.411 1.00 0.00 C ATOM 0 HA PRO A 44 4.780 -3.329 6.029 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.263 -5.601 6.627 1.00 0.00 H new ATOM 0 HB3 PRO A 44 4.622 -5.736 6.026 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.217 -5.998 4.521 1.00 0.00 H new ATOM 0 HG3 PRO A 44 5.771 -6.980 4.399 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.329 -5.030 2.582 1.00 0.00 H new ATOM 0 HD3 PRO A 44 4.679 -5.441 3.006 1.00 0.00 H new ATOM 663 N ALA A 45 7.998 -3.576 5.441 1.00 0.00 N ATOM 664 CA ALA A 45 9.288 -3.024 5.836 1.00 0.00 C ATOM 665 C ALA A 45 9.362 -1.531 5.535 1.00 0.00 C ATOM 666 O ALA A 45 9.868 -0.749 6.341 1.00 0.00 O ATOM 667 CB ALA A 45 10.416 -3.763 5.131 1.00 0.00 C ATOM 0 H ALA A 45 8.046 -4.262 4.688 1.00 0.00 H new ATOM 0 HA ALA A 45 9.398 -3.157 6.912 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.374 -3.341 5.435 1.00 0.00 H new ATOM 0 HB2 ALA A 45 10.383 -4.819 5.400 1.00 0.00 H new ATOM 0 HB3 ALA A 45 10.300 -3.660 4.052 1.00 0.00 H new ATOM 673 N CYS A 46 8.855 -1.141 4.370 1.00 0.00 N ATOM 674 CA CYS A 46 8.864 0.258 3.962 1.00 0.00 C ATOM 675 C CYS A 46 8.161 1.132 4.997 1.00 0.00 C ATOM 676 O CYS A 46 8.669 2.183 5.386 1.00 0.00 O ATOM 677 CB CYS A 46 8.188 0.418 2.599 1.00 0.00 C ATOM 678 SG CYS A 46 8.071 2.143 2.025 1.00 0.00 S ATOM 0 H CYS A 46 8.433 -1.775 3.692 1.00 0.00 H new ATOM 0 HA CYS A 46 9.902 0.581 3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.741 -0.163 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.185 -0.005 2.651 1.00 0.00 H new ATOM 0 HG CYS A 46 8.708 2.270 0.899 1.00 0.00 H new ATOM 683 N GLY A 47 6.988 0.688 5.439 1.00 0.00 N ATOM 684 CA GLY A 47 6.234 1.441 6.424 1.00 0.00 C ATOM 685 C GLY A 47 6.338 2.938 6.214 1.00 0.00 C ATOM 686 O GLY A 47 6.972 3.641 7.003 1.00 0.00 O ATOM 0 H GLY A 47 6.547 -0.179 5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.186 1.143 6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.595 1.191 7.422 1.00 0.00 H new ATOM 690 N LYS A 48 5.717 3.430 5.148 1.00 0.00 N ATOM 691 CA LYS A 48 5.743 4.854 4.835 1.00 0.00 C ATOM 692 C LYS A 48 4.381 5.326 4.336 1.00 0.00 C ATOM 693 O LYS A 48 3.943 4.948 3.249 1.00 0.00 O ATOM 694 CB LYS A 48 6.814 5.147 3.782 1.00 0.00 C ATOM 695 CG LYS A 48 8.227 5.160 4.339 1.00 0.00 C ATOM 696 CD LYS A 48 9.156 6.002 3.481 1.00 0.00 C ATOM 697 CE LYS A 48 10.463 6.299 4.201 1.00 0.00 C ATOM 698 NZ LYS A 48 11.264 5.064 4.428 1.00 0.00 N ATOM 0 H LYS A 48 5.189 2.863 4.485 1.00 0.00 H new ATOM 0 HA LYS A 48 5.984 5.397 5.749 1.00 0.00 H new ATOM 0 HB2 LYS A 48 6.750 4.398 2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.605 6.113 3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.215 5.552 5.356 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.607 4.140 4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.364 5.479 2.547 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.663 6.938 3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.047 7.008 3.615 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.250 6.775 5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.162 5.313 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.730 4.411 5.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.460 4.605 3.516 1.00 0.00 H new ATOM 712 N SER A 49 3.717 6.155 5.135 1.00 0.00 N ATOM 713 CA SER A 49 2.404 6.677 4.775 1.00 0.00 C ATOM 714 C SER A 49 2.506 8.125 4.304 1.00 0.00 C ATOM 715 O SER A 49 3.452 8.835 4.644 1.00 0.00 O ATOM 716 CB SER A 49 1.450 6.582 5.967 1.00 0.00 C ATOM 717 OG SER A 49 1.773 7.544 6.956 1.00 0.00 O ATOM 0 H SER A 49 4.067 6.480 6.036 1.00 0.00 H new ATOM 0 HA SER A 49 2.012 6.074 3.956 1.00 0.00 H new ATOM 0 HB2 SER A 49 0.425 6.733 5.629 1.00 0.00 H new ATOM 0 HB3 SER A 49 1.500 5.582 6.398 1.00 0.00 H new ATOM 0 HG SER A 49 1.148 7.464 7.707 1.00 0.00 H new ATOM 723 N PHE A 50 1.524 8.554 3.518 1.00 0.00 N ATOM 724 CA PHE A 50 1.502 9.917 2.998 1.00 0.00 C ATOM 725 C PHE A 50 0.191 10.612 3.351 1.00 0.00 C ATOM 726 O PHE A 50 -0.711 10.005 3.927 1.00 0.00 O ATOM 727 CB PHE A 50 1.696 9.909 1.480 1.00 0.00 C ATOM 728 CG PHE A 50 2.959 9.225 1.041 1.00 0.00 C ATOM 729 CD1 PHE A 50 3.091 7.850 1.146 1.00 0.00 C ATOM 730 CD2 PHE A 50 4.015 9.958 0.523 1.00 0.00 C ATOM 731 CE1 PHE A 50 4.252 7.218 0.742 1.00 0.00 C ATOM 732 CE2 PHE A 50 5.178 9.331 0.117 1.00 0.00 C ATOM 733 CZ PHE A 50 5.297 7.960 0.228 1.00 0.00 C ATOM 0 H PHE A 50 0.734 7.978 3.227 1.00 0.00 H new ATOM 0 HA PHE A 50 2.321 10.469 3.459 1.00 0.00 H new ATOM 0 HB2 PHE A 50 0.844 9.414 1.015 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.704 10.937 1.117 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.277 7.265 1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 50 3.928 11.031 0.436 1.00 0.00 H new ATOM 0 HE1 PHE A 50 4.342 6.145 0.828 1.00 0.00 H new ATOM 0 HE2 PHE A 50 5.993 9.913 -0.287 1.00 0.00 H new ATOM 0 HZ PHE A 50 6.206 7.469 -0.087 1.00 0.00 H new ATOM 743 N ASN A 51 0.093 11.891 3.001 1.00 0.00 N ATOM 744 CA ASN A 51 -1.107 12.670 3.282 1.00 0.00 C ATOM 745 C ASN A 51 -2.061 12.648 2.091 1.00 0.00 C ATOM 746 O ASN A 51 -3.215 12.237 2.214 1.00 0.00 O ATOM 747 CB ASN A 51 -0.734 14.114 3.623 1.00 0.00 C ATOM 748 CG ASN A 51 0.084 14.774 2.530 1.00 0.00 C ATOM 749 OD1 ASN A 51 0.900 14.128 1.874 1.00 0.00 O ATOM 750 ND2 ASN A 51 -0.133 16.069 2.329 1.00 0.00 N ATOM 0 H ASN A 51 0.830 12.409 2.523 1.00 0.00 H new ATOM 0 HA ASN A 51 -1.611 12.220 4.137 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.643 14.691 3.791 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.169 14.130 4.555 1.00 0.00 H new ATOM 0 HD21 ASN A 51 0.387 16.567 1.607 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.820 16.565 2.897 1.00 0.00 H new ATOM 757 N PHE A 52 -1.571 13.092 0.938 1.00 0.00 N ATOM 758 CA PHE A 52 -2.379 13.123 -0.275 1.00 0.00 C ATOM 759 C PHE A 52 -1.962 12.013 -1.235 1.00 0.00 C ATOM 760 O PHE A 52 -0.801 11.603 -1.262 1.00 0.00 O ATOM 761 CB PHE A 52 -2.252 14.483 -0.963 1.00 0.00 C ATOM 762 CG PHE A 52 -3.167 15.530 -0.396 1.00 0.00 C ATOM 763 CD1 PHE A 52 -4.534 15.466 -0.613 1.00 0.00 C ATOM 764 CD2 PHE A 52 -2.661 16.579 0.355 1.00 0.00 C ATOM 765 CE1 PHE A 52 -5.380 16.427 -0.093 1.00 0.00 C ATOM 766 CE2 PHE A 52 -3.502 17.543 0.878 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.862 17.468 0.653 1.00 0.00 C ATOM 0 H PHE A 52 -0.618 13.435 0.819 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.420 12.963 0.007 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.222 14.829 -0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -2.463 14.365 -2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -4.944 14.654 -1.196 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.598 16.644 0.534 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.444 16.364 -0.269 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.095 18.355 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.520 18.222 1.059 1.00 0.00 H new ATOM 777 N LYS A 53 -2.916 11.531 -2.024 1.00 0.00 N ATOM 778 CA LYS A 53 -2.650 10.470 -2.987 1.00 0.00 C ATOM 779 C LYS A 53 -1.654 10.933 -4.046 1.00 0.00 C ATOM 780 O LYS A 53 -0.740 10.197 -4.418 1.00 0.00 O ATOM 781 CB LYS A 53 -3.952 10.023 -3.657 1.00 0.00 C ATOM 782 CG LYS A 53 -3.888 8.619 -4.234 1.00 0.00 C ATOM 783 CD LYS A 53 -3.097 8.585 -5.531 1.00 0.00 C ATOM 784 CE LYS A 53 -3.366 7.310 -6.315 1.00 0.00 C ATOM 785 NZ LYS A 53 -2.585 6.158 -5.786 1.00 0.00 N ATOM 0 H LYS A 53 -3.882 11.859 -2.015 1.00 0.00 H new ATOM 0 HA LYS A 53 -2.216 9.626 -2.450 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.761 10.071 -2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -4.200 10.724 -4.454 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.429 7.947 -3.509 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -4.899 8.252 -4.413 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.358 9.450 -6.140 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.032 8.660 -5.311 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -4.430 7.077 -6.275 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.114 7.469 -7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -2.796 5.308 -6.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.569 6.370 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.844 5.990 -4.793 1.00 0.00 H new ATOM 799 N LYS A 54 -1.836 12.158 -4.527 1.00 0.00 N ATOM 800 CA LYS A 54 -0.952 12.722 -5.541 1.00 0.00 C ATOM 801 C LYS A 54 0.494 12.306 -5.293 1.00 0.00 C ATOM 802 O LYS A 54 1.211 11.932 -6.222 1.00 0.00 O ATOM 803 CB LYS A 54 -1.062 14.248 -5.550 1.00 0.00 C ATOM 804 CG LYS A 54 -2.472 14.756 -5.797 1.00 0.00 C ATOM 805 CD LYS A 54 -2.930 14.463 -7.216 1.00 0.00 C ATOM 806 CE LYS A 54 -2.518 15.570 -8.174 1.00 0.00 C ATOM 807 NZ LYS A 54 -2.954 15.287 -9.569 1.00 0.00 N ATOM 0 H LYS A 54 -2.588 12.780 -4.231 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.260 12.336 -6.513 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.708 14.635 -4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.401 14.647 -6.320 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.157 14.289 -5.089 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.510 15.830 -5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.505 13.516 -7.548 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.014 14.350 -7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.949 16.515 -7.844 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.435 15.687 -8.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.654 16.065 -10.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.523 14.398 -9.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.990 15.200 -9.598 1.00 0.00 H new ATOM 821 N HIS A 55 0.917 12.373 -4.035 1.00 0.00 N ATOM 822 CA HIS A 55 2.279 12.002 -3.665 1.00 0.00 C ATOM 823 C HIS A 55 2.443 10.485 -3.652 1.00 0.00 C ATOM 824 O HIS A 55 3.389 9.948 -4.231 1.00 0.00 O ATOM 825 CB HIS A 55 2.632 12.577 -2.293 1.00 0.00 C ATOM 826 CG HIS A 55 2.227 14.009 -2.121 1.00 0.00 C ATOM 827 ND1 HIS A 55 1.963 14.574 -0.891 1.00 0.00 N ATOM 828 CD2 HIS A 55 2.044 14.992 -3.033 1.00 0.00 C ATOM 829 CE1 HIS A 55 1.633 15.842 -1.054 1.00 0.00 C ATOM 830 NE2 HIS A 55 1.675 16.122 -2.344 1.00 0.00 N ATOM 0 H HIS A 55 0.337 12.681 -3.254 1.00 0.00 H new ATOM 0 HA HIS A 55 2.958 12.417 -4.410 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.150 11.977 -1.522 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.707 12.491 -2.138 1.00 0.00 H new ATOM 0 HD1 HIS A 55 2.015 14.088 0.004 1.00 0.00 H new ATOM 0 HD2 HIS A 55 2.165 14.905 -4.103 1.00 0.00 H new ATOM 0 HE1 HIS A 55 1.373 16.533 -0.266 1.00 0.00 H new ATOM 838 N LEU A 56 1.519 9.800 -2.988 1.00 0.00 N ATOM 839 CA LEU A 56 1.562 8.345 -2.899 1.00 0.00 C ATOM 840 C LEU A 56 1.777 7.721 -4.275 1.00 0.00 C ATOM 841 O LEU A 56 2.549 6.774 -4.425 1.00 0.00 O ATOM 842 CB LEU A 56 0.267 7.813 -2.282 1.00 0.00 C ATOM 843 CG LEU A 56 0.282 6.347 -1.850 1.00 0.00 C ATOM 844 CD1 LEU A 56 0.582 5.444 -3.036 1.00 0.00 C ATOM 845 CD2 LEU A 56 1.299 6.128 -0.740 1.00 0.00 C ATOM 0 H LEU A 56 0.731 10.229 -2.503 1.00 0.00 H new ATOM 0 HA LEU A 56 2.401 8.070 -2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.024 8.425 -1.413 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.539 7.950 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.706 6.092 -1.466 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.589 4.404 -2.709 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.184 5.580 -3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.557 5.700 -3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.296 5.079 -0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.292 6.401 -1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.039 6.747 0.119 1.00 0.00 H new ATOM 857 N LYS A 57 1.090 8.260 -5.277 1.00 0.00 N ATOM 858 CA LYS A 57 1.207 7.760 -6.641 1.00 0.00 C ATOM 859 C LYS A 57 2.671 7.579 -7.030 1.00 0.00 C ATOM 860 O LYS A 57 3.067 6.519 -7.514 1.00 0.00 O ATOM 861 CB LYS A 57 0.524 8.719 -7.618 1.00 0.00 C ATOM 862 CG LYS A 57 0.006 8.040 -8.875 1.00 0.00 C ATOM 863 CD LYS A 57 -0.622 9.041 -9.830 1.00 0.00 C ATOM 864 CE LYS A 57 0.435 9.869 -10.544 1.00 0.00 C ATOM 865 NZ LYS A 57 -0.138 11.109 -11.136 1.00 0.00 N ATOM 0 H LYS A 57 0.446 9.044 -5.169 1.00 0.00 H new ATOM 0 HA LYS A 57 0.713 6.789 -6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.307 9.210 -7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.230 9.500 -7.901 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.825 7.523 -9.375 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.730 7.283 -8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.229 8.513 -10.565 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.291 9.701 -9.278 1.00 0.00 H new ATOM 0 HE2 LYS A 57 1.225 10.134 -9.841 1.00 0.00 H new ATOM 0 HE3 LYS A 57 0.895 9.270 -11.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.614 11.645 -11.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.874 10.856 -11.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.555 11.693 -10.383 1.00 0.00 H new ATOM 879 N GLU A 58 3.469 8.620 -6.815 1.00 0.00 N ATOM 880 CA GLU A 58 4.889 8.574 -7.143 1.00 0.00 C ATOM 881 C GLU A 58 5.607 7.517 -6.308 1.00 0.00 C ATOM 882 O GLU A 58 6.243 6.611 -6.846 1.00 0.00 O ATOM 883 CB GLU A 58 5.533 9.943 -6.916 1.00 0.00 C ATOM 884 CG GLU A 58 4.817 11.078 -7.629 1.00 0.00 C ATOM 885 CD GLU A 58 5.708 12.286 -7.845 1.00 0.00 C ATOM 886 OE1 GLU A 58 6.189 12.855 -6.843 1.00 0.00 O ATOM 887 OE2 GLU A 58 5.923 12.662 -9.016 1.00 0.00 O ATOM 0 H GLU A 58 3.157 9.505 -6.415 1.00 0.00 H new ATOM 0 HA GLU A 58 4.983 8.306 -8.195 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.554 10.153 -5.847 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.569 9.909 -7.254 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.452 10.724 -8.593 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.944 11.374 -7.047 1.00 0.00 H new ATOM 894 N HIS A 59 5.500 7.642 -4.989 1.00 0.00 N ATOM 895 CA HIS A 59 6.138 6.698 -4.077 1.00 0.00 C ATOM 896 C HIS A 59 6.093 5.282 -4.642 1.00 0.00 C ATOM 897 O HIS A 59 7.023 4.499 -4.455 1.00 0.00 O ATOM 898 CB HIS A 59 5.456 6.737 -2.710 1.00 0.00 C ATOM 899 CG HIS A 59 6.008 5.741 -1.736 1.00 0.00 C ATOM 900 ND1 HIS A 59 7.303 5.790 -1.263 1.00 0.00 N ATOM 901 CD2 HIS A 59 5.434 4.668 -1.146 1.00 0.00 C ATOM 902 CE1 HIS A 59 7.501 4.789 -0.425 1.00 0.00 C ATOM 903 NE2 HIS A 59 6.382 4.092 -0.336 1.00 0.00 N ATOM 0 H HIS A 59 4.978 8.387 -4.528 1.00 0.00 H new ATOM 0 HA HIS A 59 7.182 6.991 -3.962 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.558 7.738 -2.291 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.389 6.553 -2.840 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.419 4.327 -1.286 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.421 4.576 0.099 1.00 0.00 H new ATOM 0 HE2 HIS A 59 6.245 3.262 0.240 1.00 0.00 H new ATOM 911 N MET A 60 5.004 4.961 -5.334 1.00 0.00 N ATOM 912 CA MET A 60 4.838 3.638 -5.926 1.00 0.00 C ATOM 913 C MET A 60 5.621 3.525 -7.231 1.00 0.00 C ATOM 914 O MET A 60 6.252 2.503 -7.502 1.00 0.00 O ATOM 915 CB MET A 60 3.357 3.352 -6.181 1.00 0.00 C ATOM 916 CG MET A 60 2.493 3.471 -4.936 1.00 0.00 C ATOM 917 SD MET A 60 2.801 2.151 -3.747 1.00 0.00 S ATOM 918 CE MET A 60 2.656 0.708 -4.798 1.00 0.00 C ATOM 0 H MET A 60 4.224 5.598 -5.498 1.00 0.00 H new ATOM 0 HA MET A 60 5.227 2.901 -5.223 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.987 4.043 -6.938 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.254 2.347 -6.590 1.00 0.00 H new ATOM 0 HG2 MET A 60 2.679 4.434 -4.460 1.00 0.00 H new ATOM 0 HG3 MET A 60 1.442 3.456 -5.225 1.00 0.00 H new ATOM 0 HE1 MET A 60 2.626 -0.190 -4.181 1.00 0.00 H new ATOM 0 HE2 MET A 60 1.740 0.776 -5.385 1.00 0.00 H new ATOM 0 HE3 MET A 60 3.514 0.659 -5.469 1.00 0.00 H new ATOM 928 N LYS A 61 5.577 4.581 -8.036 1.00 0.00 N ATOM 929 CA LYS A 61 6.283 4.601 -9.312 1.00 0.00 C ATOM 930 C LYS A 61 7.586 3.813 -9.225 1.00 0.00 C ATOM 931 O LYS A 61 7.856 2.947 -10.059 1.00 0.00 O ATOM 932 CB LYS A 61 6.574 6.043 -9.734 1.00 0.00 C ATOM 933 CG LYS A 61 5.340 6.805 -10.186 1.00 0.00 C ATOM 934 CD LYS A 61 5.664 8.257 -10.496 1.00 0.00 C ATOM 935 CE LYS A 61 6.290 8.406 -11.875 1.00 0.00 C ATOM 936 NZ LYS A 61 6.785 9.790 -12.112 1.00 0.00 N ATOM 0 H LYS A 61 5.060 5.435 -7.827 1.00 0.00 H new ATOM 0 HA LYS A 61 5.644 4.131 -10.060 1.00 0.00 H new ATOM 0 HB2 LYS A 61 7.032 6.572 -8.898 1.00 0.00 H new ATOM 0 HB3 LYS A 61 7.303 6.036 -10.544 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.921 6.328 -11.072 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.578 6.759 -9.408 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.753 8.854 -10.442 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.346 8.648 -9.741 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.116 7.702 -11.977 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.555 8.147 -12.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.204 9.851 -13.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.992 10.459 -12.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.505 10.028 -11.400 1.00 0.00 H new ATOM 950 N LEU A 62 8.389 4.116 -8.211 1.00 0.00 N ATOM 951 CA LEU A 62 9.663 3.434 -8.015 1.00 0.00 C ATOM 952 C LEU A 62 9.446 1.992 -7.566 1.00 0.00 C ATOM 953 O LEU A 62 10.057 1.066 -8.101 1.00 0.00 O ATOM 954 CB LEU A 62 10.509 4.180 -6.982 1.00 0.00 C ATOM 955 CG LEU A 62 9.743 4.822 -5.824 1.00 0.00 C ATOM 956 CD1 LEU A 62 10.601 4.854 -4.569 1.00 0.00 C ATOM 957 CD2 LEU A 62 9.290 6.225 -6.198 1.00 0.00 C ATOM 0 H LEU A 62 8.180 4.829 -7.512 1.00 0.00 H new ATOM 0 HA LEU A 62 10.191 3.422 -8.968 1.00 0.00 H new ATOM 0 HB2 LEU A 62 11.238 3.483 -6.567 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.070 4.960 -7.497 1.00 0.00 H new ATOM 0 HG LEU A 62 8.859 4.218 -5.619 1.00 0.00 H new ATOM 0 HD11 LEU A 62 10.039 5.314 -3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 62 10.876 3.837 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 62 11.504 5.434 -4.760 1.00 0.00 H new ATOM 0 HD21 LEU A 62 8.747 6.667 -5.363 1.00 0.00 H new ATOM 0 HD22 LEU A 62 10.160 6.839 -6.430 1.00 0.00 H new ATOM 0 HD23 LEU A 62 8.638 6.176 -7.070 1.00 0.00 H new ATOM 969 N HIS A 63 8.571 1.809 -6.583 1.00 0.00 N ATOM 970 CA HIS A 63 8.271 0.480 -6.064 1.00 0.00 C ATOM 971 C HIS A 63 7.954 -0.488 -7.200 1.00 0.00 C ATOM 972 O HIS A 63 8.477 -1.601 -7.245 1.00 0.00 O ATOM 973 CB HIS A 63 7.096 0.543 -5.088 1.00 0.00 C ATOM 974 CG HIS A 63 7.504 0.824 -3.675 1.00 0.00 C ATOM 975 ND1 HIS A 63 8.578 0.210 -3.066 1.00 0.00 N ATOM 976 CD2 HIS A 63 6.977 1.661 -2.751 1.00 0.00 C ATOM 977 CE1 HIS A 63 8.693 0.656 -1.828 1.00 0.00 C ATOM 978 NE2 HIS A 63 7.734 1.538 -1.612 1.00 0.00 N ATOM 0 H HIS A 63 8.057 2.565 -6.130 1.00 0.00 H new ATOM 0 HA HIS A 63 9.152 0.116 -5.536 1.00 0.00 H new ATOM 0 HB2 HIS A 63 6.402 1.316 -5.417 1.00 0.00 H new ATOM 0 HB3 HIS A 63 6.557 -0.404 -5.120 1.00 0.00 H new ATOM 0 HD2 HIS A 63 6.121 2.305 -2.885 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.444 0.351 -1.114 1.00 0.00 H new ATOM 0 HE2 HIS A 63 7.581 2.045 -0.741 1.00 0.00 H new