USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=14 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 41 CYS SG : rot 110:sc= -1.87 USER MOD Set 1.2: A 46 CYS SG : rot -127:sc= -0.709 USER MOD Set 1.3: A 59 HIS : no HD1:sc= -1.48 K(o=-5.8,f=-7.1) USER MOD Set 1.4: A 60 MET CE :methyl 151:sc= -1.62 (180deg=-2.95!) USER MOD Set 1.5: A 63 HIS : no HD1:sc= -0.164 X(o=-5.8,f=-6.1) USER MOD Set 2.1: A 20 SER OG : rot 180:sc= -0.0187 USER MOD Set 2.2: A 21 ASN : amide:sc= -0.329 K(o=-0.35,f=-7.5!) USER MOD Set 3.1: A 10 CYS SG : rot -123:sc= -2.24 USER MOD Set 3.2: A 15 CYS SG : rot -162:sc= -1.83 USER MOD Set 3.3: A 28 HIS : no HD1:sc= -4.66 K(o=-19,f=-21!) USER MOD Set 3.4: A 33 HIS : +bothHN:sc= -9.98! C(o=-19!,f=-22!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.0583 X(o=-0.058,f=-0.064) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.0087) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0193) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.886! C(o=-0.89!,f=-0.64!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.765 K(o=0.77,f=-3.5!) USER MOD Single : A 53 LYS NZ :NH3+ -122:sc= -0.0274 (180deg=-1.05) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.15) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -160:sc= -0.0425 (180deg=-0.537) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -25.901 -6.430 1.295 1.00 0.00 N ATOM 60 CA GLY A 7 -24.992 -5.321 1.071 1.00 0.00 C ATOM 61 C GLY A 7 -25.505 -4.353 0.024 1.00 0.00 C ATOM 62 O GLY A 7 -26.474 -4.644 -0.678 1.00 0.00 O ATOM 0 HA2 GLY A 7 -24.836 -4.788 2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.022 -5.708 0.759 1.00 0.00 H new ATOM 66 N MET A 8 -24.856 -3.198 -0.081 1.00 0.00 N ATOM 67 CA MET A 8 -25.253 -2.184 -1.050 1.00 0.00 C ATOM 68 C MET A 8 -24.266 -2.125 -2.211 1.00 0.00 C ATOM 69 O MET A 8 -23.109 -1.732 -2.054 1.00 0.00 O ATOM 70 CB MET A 8 -25.349 -0.814 -0.376 1.00 0.00 C ATOM 71 CG MET A 8 -26.638 -0.608 0.403 1.00 0.00 C ATOM 72 SD MET A 8 -28.001 -0.060 -0.641 1.00 0.00 S ATOM 73 CE MET A 8 -27.881 1.717 -0.450 1.00 0.00 C ATOM 0 H MET A 8 -24.053 -2.941 0.493 1.00 0.00 H new ATOM 0 HA MET A 8 -26.232 -2.457 -1.443 1.00 0.00 H new ATOM 0 HB2 MET A 8 -24.502 -0.691 0.299 1.00 0.00 H new ATOM 0 HB3 MET A 8 -25.266 -0.038 -1.137 1.00 0.00 H new ATOM 0 HG2 MET A 8 -26.914 -1.541 0.894 1.00 0.00 H new ATOM 0 HG3 MET A 8 -26.469 0.128 1.189 1.00 0.00 H new ATOM 0 HE1 MET A 8 -28.661 2.200 -1.038 1.00 0.00 H new ATOM 0 HE2 MET A 8 -28.004 1.979 0.601 1.00 0.00 H new ATOM 0 HE3 MET A 8 -26.904 2.055 -0.796 1.00 0.00 H new ATOM 83 N PRO A 9 -24.729 -2.523 -3.405 1.00 0.00 N ATOM 84 CA PRO A 9 -23.903 -2.524 -4.615 1.00 0.00 C ATOM 85 C PRO A 9 -23.583 -1.114 -5.101 1.00 0.00 C ATOM 86 O PRO A 9 -24.268 -0.155 -4.745 1.00 0.00 O ATOM 87 CB PRO A 9 -24.773 -3.258 -5.639 1.00 0.00 C ATOM 88 CG PRO A 9 -26.170 -3.050 -5.166 1.00 0.00 C ATOM 89 CD PRO A 9 -26.097 -3.003 -3.665 1.00 0.00 C ATOM 0 HA PRO A 9 -22.934 -2.992 -4.445 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -24.630 -2.855 -6.642 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -24.524 -4.318 -5.683 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -26.583 -2.124 -5.566 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -26.819 -3.859 -5.500 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -26.845 -2.330 -3.247 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -26.269 -3.985 -3.223 1.00 0.00 H new ATOM 97 N CYS A 10 -22.540 -0.996 -5.915 1.00 0.00 N ATOM 98 CA CYS A 10 -22.129 0.297 -6.449 1.00 0.00 C ATOM 99 C CYS A 10 -22.999 0.695 -7.638 1.00 0.00 C ATOM 100 O CYS A 10 -22.870 0.139 -8.729 1.00 0.00 O ATOM 101 CB CYS A 10 -20.659 0.255 -6.871 1.00 0.00 C ATOM 102 SG CYS A 10 -19.945 1.888 -7.243 1.00 0.00 S ATOM 0 H CYS A 10 -21.964 -1.780 -6.220 1.00 0.00 H new ATOM 0 HA CYS A 10 -22.253 1.042 -5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -20.077 -0.211 -6.076 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -20.563 -0.381 -7.751 1.00 0.00 H new ATOM 0 HG CYS A 10 -19.473 1.889 -8.454 1.00 0.00 H new ATOM 107 N ASP A 11 -23.884 1.661 -7.419 1.00 0.00 N ATOM 108 CA ASP A 11 -24.775 2.136 -8.472 1.00 0.00 C ATOM 109 C ASP A 11 -24.060 2.158 -9.819 1.00 0.00 C ATOM 110 O ASP A 11 -24.620 1.751 -10.838 1.00 0.00 O ATOM 111 CB ASP A 11 -25.298 3.533 -8.136 1.00 0.00 C ATOM 112 CG ASP A 11 -26.123 4.128 -9.260 1.00 0.00 C ATOM 113 OD1 ASP A 11 -26.841 3.364 -9.937 1.00 0.00 O ATOM 114 OD2 ASP A 11 -26.049 5.358 -9.463 1.00 0.00 O ATOM 0 H ASP A 11 -24.004 2.131 -6.522 1.00 0.00 H new ATOM 0 HA ASP A 11 -25.618 1.448 -8.539 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -25.904 3.483 -7.231 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -24.456 4.191 -7.920 1.00 0.00 H new ATOM 119 N PHE A 12 -22.820 2.636 -9.818 1.00 0.00 N ATOM 120 CA PHE A 12 -22.029 2.714 -11.041 1.00 0.00 C ATOM 121 C PHE A 12 -21.941 1.350 -11.719 1.00 0.00 C ATOM 122 O PHE A 12 -21.576 0.346 -11.107 1.00 0.00 O ATOM 123 CB PHE A 12 -20.624 3.234 -10.732 1.00 0.00 C ATOM 124 CG PHE A 12 -20.011 4.012 -11.861 1.00 0.00 C ATOM 125 CD1 PHE A 12 -19.789 3.415 -13.091 1.00 0.00 C ATOM 126 CD2 PHE A 12 -19.657 5.341 -11.692 1.00 0.00 C ATOM 127 CE1 PHE A 12 -19.224 4.129 -14.131 1.00 0.00 C ATOM 128 CE2 PHE A 12 -19.093 6.060 -12.729 1.00 0.00 C ATOM 129 CZ PHE A 12 -18.877 5.453 -13.950 1.00 0.00 C ATOM 0 H PHE A 12 -22.341 2.975 -8.984 1.00 0.00 H new ATOM 0 HA PHE A 12 -22.524 3.407 -11.721 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -20.666 3.867 -9.846 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -19.978 2.390 -10.490 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -20.060 2.380 -13.239 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -19.824 5.821 -10.739 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -19.054 3.651 -15.085 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -18.822 7.095 -12.584 1.00 0.00 H new ATOM 0 HZ PHE A 12 -18.437 6.013 -14.762 1.00 0.00 H new ATOM 139 N PRO A 13 -22.286 1.311 -13.015 1.00 0.00 N ATOM 140 CA PRO A 13 -22.255 0.076 -13.805 1.00 0.00 C ATOM 141 C PRO A 13 -20.833 -0.408 -14.067 1.00 0.00 C ATOM 142 O PRO A 13 -19.913 0.393 -14.228 1.00 0.00 O ATOM 143 CB PRO A 13 -22.933 0.478 -15.117 1.00 0.00 C ATOM 144 CG PRO A 13 -22.719 1.949 -15.219 1.00 0.00 C ATOM 145 CD PRO A 13 -22.732 2.468 -13.808 1.00 0.00 C ATOM 0 HA PRO A 13 -22.746 -0.750 -13.291 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -22.494 -0.046 -15.966 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -23.995 0.232 -15.105 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -21.771 2.172 -15.708 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -23.503 2.417 -15.814 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -22.063 3.320 -13.687 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -23.727 2.799 -13.511 1.00 0.00 H new ATOM 153 N GLY A 14 -20.660 -1.726 -14.110 1.00 0.00 N ATOM 154 CA GLY A 14 -19.347 -2.294 -14.353 1.00 0.00 C ATOM 155 C GLY A 14 -18.568 -2.523 -13.074 1.00 0.00 C ATOM 156 O GLY A 14 -17.929 -3.562 -12.904 1.00 0.00 O ATOM 0 H GLY A 14 -21.406 -2.410 -13.981 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -19.457 -3.241 -14.882 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -18.782 -1.628 -15.005 1.00 0.00 H new ATOM 160 N CYS A 15 -18.617 -1.549 -12.171 1.00 0.00 N ATOM 161 CA CYS A 15 -17.909 -1.646 -10.900 1.00 0.00 C ATOM 162 C CYS A 15 -18.244 -2.955 -10.190 1.00 0.00 C ATOM 163 O CYS A 15 -17.352 -3.710 -9.804 1.00 0.00 O ATOM 164 CB CYS A 15 -18.265 -0.460 -10.002 1.00 0.00 C ATOM 165 SG CYS A 15 -17.402 -0.458 -8.397 1.00 0.00 S ATOM 0 H CYS A 15 -19.140 -0.683 -12.296 1.00 0.00 H new ATOM 0 HA CYS A 15 -16.839 -1.628 -11.106 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -18.031 0.465 -10.530 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -19.340 -0.462 -9.824 1.00 0.00 H new ATOM 0 HG CYS A 15 -18.022 0.333 -7.572 1.00 0.00 H new ATOM 170 N GLY A 16 -19.537 -3.216 -10.021 1.00 0.00 N ATOM 171 CA GLY A 16 -19.967 -4.433 -9.358 1.00 0.00 C ATOM 172 C GLY A 16 -19.353 -4.591 -7.981 1.00 0.00 C ATOM 173 O GLY A 16 -18.800 -5.643 -7.658 1.00 0.00 O ATOM 0 H GLY A 16 -20.294 -2.607 -10.331 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -21.053 -4.431 -9.270 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -19.699 -5.292 -9.973 1.00 0.00 H new ATOM 177 N ARG A 17 -19.448 -3.544 -7.169 1.00 0.00 N ATOM 178 CA ARG A 17 -18.894 -3.570 -5.820 1.00 0.00 C ATOM 179 C ARG A 17 -19.985 -3.330 -4.780 1.00 0.00 C ATOM 180 O ARG A 17 -20.817 -2.436 -4.935 1.00 0.00 O ATOM 181 CB ARG A 17 -17.796 -2.516 -5.676 1.00 0.00 C ATOM 182 CG ARG A 17 -16.466 -2.934 -6.282 1.00 0.00 C ATOM 183 CD ARG A 17 -15.294 -2.311 -5.539 1.00 0.00 C ATOM 184 NE ARG A 17 -14.010 -2.771 -6.059 1.00 0.00 N ATOM 185 CZ ARG A 17 -12.868 -2.116 -5.882 1.00 0.00 C ATOM 186 NH1 ARG A 17 -12.851 -0.978 -5.201 1.00 0.00 N ATOM 187 NH2 ARG A 17 -11.739 -2.599 -6.385 1.00 0.00 N ATOM 0 H ARG A 17 -19.903 -2.667 -7.421 1.00 0.00 H new ATOM 0 HA ARG A 17 -18.464 -4.557 -5.650 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -18.127 -1.592 -6.150 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -17.651 -2.297 -4.618 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -16.379 -4.020 -6.256 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -16.433 -2.637 -7.330 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -15.350 -1.225 -5.619 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -15.365 -2.556 -4.479 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.988 -3.643 -6.587 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.716 -0.604 -4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.973 -0.477 -5.067 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.747 -3.474 -6.908 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.863 -2.095 -6.248 1.00 0.00 H new ATOM 201 N ILE A 18 -19.973 -4.134 -3.722 1.00 0.00 N ATOM 202 CA ILE A 18 -20.961 -4.007 -2.657 1.00 0.00 C ATOM 203 C ILE A 18 -20.309 -3.556 -1.354 1.00 0.00 C ATOM 204 O ILE A 18 -19.174 -3.926 -1.055 1.00 0.00 O ATOM 205 CB ILE A 18 -21.700 -5.336 -2.415 1.00 0.00 C ATOM 206 CG1 ILE A 18 -22.423 -5.782 -3.688 1.00 0.00 C ATOM 207 CG2 ILE A 18 -22.684 -5.193 -1.263 1.00 0.00 C ATOM 208 CD1 ILE A 18 -22.986 -7.184 -3.603 1.00 0.00 C ATOM 0 H ILE A 18 -19.291 -4.879 -3.579 1.00 0.00 H new ATOM 0 HA ILE A 18 -21.680 -3.254 -2.980 1.00 0.00 H new ATOM 0 HB ILE A 18 -20.968 -6.099 -2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -23.234 -5.085 -3.898 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -21.730 -5.728 -4.528 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -23.199 -6.141 -1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -22.145 -4.916 -0.357 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -23.414 -4.419 -1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -23.484 -7.433 -4.540 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -22.176 -7.891 -3.423 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -23.704 -7.239 -2.784 1.00 0.00 H new ATOM 220 N PHE A 19 -21.036 -2.756 -0.582 1.00 0.00 N ATOM 221 CA PHE A 19 -20.530 -2.254 0.690 1.00 0.00 C ATOM 222 C PHE A 19 -21.565 -2.434 1.797 1.00 0.00 C ATOM 223 O PHE A 19 -22.770 -2.398 1.546 1.00 0.00 O ATOM 224 CB PHE A 19 -20.151 -0.777 0.566 1.00 0.00 C ATOM 225 CG PHE A 19 -19.177 -0.499 -0.543 1.00 0.00 C ATOM 226 CD1 PHE A 19 -19.621 -0.303 -1.841 1.00 0.00 C ATOM 227 CD2 PHE A 19 -17.816 -0.434 -0.288 1.00 0.00 C ATOM 228 CE1 PHE A 19 -18.727 -0.048 -2.863 1.00 0.00 C ATOM 229 CE2 PHE A 19 -16.917 -0.179 -1.306 1.00 0.00 C ATOM 230 CZ PHE A 19 -17.373 0.015 -2.595 1.00 0.00 C ATOM 0 H PHE A 19 -21.978 -2.441 -0.815 1.00 0.00 H new ATOM 0 HA PHE A 19 -19.641 -2.829 0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -21.055 -0.191 0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -19.721 -0.440 1.509 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -20.678 -0.350 -2.056 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -17.454 -0.584 0.718 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -19.086 0.102 -3.870 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.859 -0.131 -1.094 1.00 0.00 H new ATOM 0 HZ PHE A 19 -16.673 0.216 -3.392 1.00 0.00 H new ATOM 240 N SER A 20 -21.086 -2.627 3.021 1.00 0.00 N ATOM 241 CA SER A 20 -21.969 -2.817 4.166 1.00 0.00 C ATOM 242 C SER A 20 -22.954 -1.658 4.291 1.00 0.00 C ATOM 243 O SER A 20 -24.167 -1.849 4.218 1.00 0.00 O ATOM 244 CB SER A 20 -21.151 -2.946 5.452 1.00 0.00 C ATOM 245 OG SER A 20 -20.231 -1.876 5.582 1.00 0.00 O ATOM 0 H SER A 20 -20.092 -2.656 3.246 1.00 0.00 H new ATOM 0 HA SER A 20 -22.534 -3.736 4.009 1.00 0.00 H new ATOM 0 HB2 SER A 20 -21.820 -2.961 6.312 1.00 0.00 H new ATOM 0 HB3 SER A 20 -20.613 -3.894 5.451 1.00 0.00 H new ATOM 0 HG SER A 20 -19.722 -1.981 6.413 1.00 0.00 H new ATOM 251 N ASN A 21 -22.421 -0.455 4.480 1.00 0.00 N ATOM 252 CA ASN A 21 -23.252 0.736 4.616 1.00 0.00 C ATOM 253 C ASN A 21 -23.132 1.626 3.383 1.00 0.00 C ATOM 254 O ASN A 21 -22.371 1.329 2.462 1.00 0.00 O ATOM 255 CB ASN A 21 -22.852 1.522 5.867 1.00 0.00 C ATOM 256 CG ASN A 21 -21.365 1.816 5.914 1.00 0.00 C ATOM 257 OD1 ASN A 21 -20.579 1.213 5.184 1.00 0.00 O ATOM 258 ND2 ASN A 21 -20.974 2.746 6.778 1.00 0.00 N ATOM 0 H ASN A 21 -21.418 -0.279 4.542 1.00 0.00 H new ATOM 0 HA ASN A 21 -24.290 0.416 4.712 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -23.406 2.460 5.896 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -23.136 0.956 6.754 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -19.986 2.986 6.856 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -21.662 3.220 7.363 1.00 0.00 H new ATOM 265 N ARG A 22 -23.889 2.719 3.373 1.00 0.00 N ATOM 266 CA ARG A 22 -23.869 3.652 2.253 1.00 0.00 C ATOM 267 C ARG A 22 -22.615 4.521 2.293 1.00 0.00 C ATOM 268 O ARG A 22 -21.935 4.691 1.282 1.00 0.00 O ATOM 269 CB ARG A 22 -25.117 4.536 2.276 1.00 0.00 C ATOM 270 CG ARG A 22 -25.118 5.615 1.205 1.00 0.00 C ATOM 271 CD ARG A 22 -24.473 6.898 1.707 1.00 0.00 C ATOM 272 NE ARG A 22 -25.429 7.757 2.399 1.00 0.00 N ATOM 273 CZ ARG A 22 -26.274 8.570 1.775 1.00 0.00 C ATOM 274 NH1 ARG A 22 -26.282 8.633 0.450 1.00 0.00 N ATOM 275 NH2 ARG A 22 -27.115 9.321 2.475 1.00 0.00 N ATOM 0 H ARG A 22 -24.523 2.980 4.128 1.00 0.00 H new ATOM 0 HA ARG A 22 -23.860 3.073 1.329 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -25.999 3.908 2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -25.200 5.008 3.255 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -24.583 5.257 0.326 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -26.142 5.819 0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -23.653 6.652 2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -24.042 7.440 0.865 1.00 0.00 H new ATOM 0 HE ARG A 22 -25.449 7.732 3.418 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -25.638 8.056 -0.092 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -26.932 9.258 -0.027 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -27.113 9.275 3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -27.763 9.945 1.994 1.00 0.00 H new ATOM 289 N GLN A 23 -22.318 5.069 3.466 1.00 0.00 N ATOM 290 CA GLN A 23 -21.148 5.922 3.637 1.00 0.00 C ATOM 291 C GLN A 23 -19.977 5.412 2.803 1.00 0.00 C ATOM 292 O GLN A 23 -19.396 6.155 2.012 1.00 0.00 O ATOM 293 CB GLN A 23 -20.749 5.988 5.112 1.00 0.00 C ATOM 294 CG GLN A 23 -21.643 6.893 5.944 1.00 0.00 C ATOM 295 CD GLN A 23 -21.451 8.361 5.620 1.00 0.00 C ATOM 296 OE1 GLN A 23 -22.233 8.952 4.875 1.00 0.00 O ATOM 297 NE2 GLN A 23 -20.406 8.959 6.181 1.00 0.00 N ATOM 0 H GLN A 23 -22.871 4.938 4.313 1.00 0.00 H new ATOM 0 HA GLN A 23 -21.406 6.924 3.294 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -20.773 4.982 5.532 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.720 6.340 5.186 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -22.685 6.621 5.776 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -21.437 6.728 7.002 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -19.783 8.431 6.792 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -20.226 9.947 6.001 1.00 0.00 H new ATOM 306 N TYR A 24 -19.636 4.141 2.986 1.00 0.00 N ATOM 307 CA TYR A 24 -18.533 3.533 2.253 1.00 0.00 C ATOM 308 C TYR A 24 -18.763 3.623 0.748 1.00 0.00 C ATOM 309 O TYR A 24 -17.849 3.941 -0.014 1.00 0.00 O ATOM 310 CB TYR A 24 -18.363 2.070 2.667 1.00 0.00 C ATOM 311 CG TYR A 24 -17.395 1.873 3.812 1.00 0.00 C ATOM 312 CD1 TYR A 24 -17.778 2.128 5.123 1.00 0.00 C ATOM 313 CD2 TYR A 24 -16.098 1.431 3.583 1.00 0.00 C ATOM 314 CE1 TYR A 24 -16.897 1.951 6.172 1.00 0.00 C ATOM 315 CE2 TYR A 24 -15.211 1.249 4.626 1.00 0.00 C ATOM 316 CZ TYR A 24 -15.615 1.510 5.919 1.00 0.00 C ATOM 317 OH TYR A 24 -14.735 1.331 6.961 1.00 0.00 O ATOM 0 H TYR A 24 -20.108 3.512 3.636 1.00 0.00 H new ATOM 0 HA TYR A 24 -17.623 4.081 2.497 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -19.335 1.666 2.950 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -18.018 1.496 1.807 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -18.782 2.471 5.325 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -15.778 1.226 2.572 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -17.210 2.157 7.185 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -14.206 0.904 4.430 1.00 0.00 H new ATOM 0 HH TYR A 24 -13.875 1.016 6.612 1.00 0.00 H new ATOM 327 N LEU A 25 -19.991 3.342 0.326 1.00 0.00 N ATOM 328 CA LEU A 25 -20.344 3.393 -1.089 1.00 0.00 C ATOM 329 C LEU A 25 -19.999 4.752 -1.688 1.00 0.00 C ATOM 330 O LEU A 25 -19.201 4.846 -2.620 1.00 0.00 O ATOM 331 CB LEU A 25 -21.835 3.105 -1.273 1.00 0.00 C ATOM 332 CG LEU A 25 -22.349 3.122 -2.713 1.00 0.00 C ATOM 333 CD1 LEU A 25 -21.804 1.933 -3.488 1.00 0.00 C ATOM 334 CD2 LEU A 25 -23.871 3.124 -2.736 1.00 0.00 C ATOM 0 H LEU A 25 -20.759 3.077 0.943 1.00 0.00 H new ATOM 0 HA LEU A 25 -19.766 2.630 -1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -22.052 2.127 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -22.400 3.839 -0.698 1.00 0.00 H new ATOM 0 HG LEU A 25 -21.997 4.035 -3.194 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -22.180 1.962 -4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -20.715 1.975 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -22.125 1.008 -3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -24.219 3.136 -3.769 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -24.244 2.229 -2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -24.242 4.008 -2.218 1.00 0.00 H new ATOM 346 N ASN A 26 -20.604 5.803 -1.145 1.00 0.00 N ATOM 347 CA ASN A 26 -20.360 7.158 -1.626 1.00 0.00 C ATOM 348 C ASN A 26 -18.872 7.492 -1.578 1.00 0.00 C ATOM 349 O ASN A 26 -18.295 7.950 -2.565 1.00 0.00 O ATOM 350 CB ASN A 26 -21.148 8.168 -0.789 1.00 0.00 C ATOM 351 CG ASN A 26 -21.330 9.494 -1.504 1.00 0.00 C ATOM 352 OD1 ASN A 26 -22.061 9.585 -2.490 1.00 0.00 O ATOM 353 ND2 ASN A 26 -20.664 10.530 -1.007 1.00 0.00 N ATOM 0 H ASN A 26 -21.267 5.743 -0.372 1.00 0.00 H new ATOM 0 HA ASN A 26 -20.694 7.215 -2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -22.126 7.751 -0.547 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -20.631 8.336 0.156 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -20.747 11.447 -1.445 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -20.069 10.408 -0.187 1.00 0.00 H new ATOM 360 N HIS A 27 -18.256 7.260 -0.423 1.00 0.00 N ATOM 361 CA HIS A 27 -16.834 7.535 -0.246 1.00 0.00 C ATOM 362 C HIS A 27 -16.011 6.869 -1.345 1.00 0.00 C ATOM 363 O HIS A 27 -15.117 7.485 -1.926 1.00 0.00 O ATOM 364 CB HIS A 27 -16.366 7.047 1.125 1.00 0.00 C ATOM 365 CG HIS A 27 -15.095 7.690 1.587 1.00 0.00 C ATOM 366 ND1 HIS A 27 -13.861 7.085 1.475 1.00 0.00 N ATOM 367 CD2 HIS A 27 -14.871 8.894 2.164 1.00 0.00 C ATOM 368 CE1 HIS A 27 -12.933 7.888 1.965 1.00 0.00 C ATOM 369 NE2 HIS A 27 -13.519 8.992 2.389 1.00 0.00 N ATOM 0 H HIS A 27 -18.719 6.882 0.404 1.00 0.00 H new ATOM 0 HA HIS A 27 -16.687 8.613 -0.309 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -17.149 7.241 1.858 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.225 5.967 1.088 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -15.616 9.639 2.403 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.875 7.677 2.011 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.045 9.789 2.815 1.00 0.00 H new ATOM 377 N HIS A 28 -16.319 5.606 -1.625 1.00 0.00 N ATOM 378 CA HIS A 28 -15.607 4.856 -2.654 1.00 0.00 C ATOM 379 C HIS A 28 -15.721 5.550 -4.008 1.00 0.00 C ATOM 380 O HIS A 28 -14.736 6.063 -4.540 1.00 0.00 O ATOM 381 CB HIS A 28 -16.157 3.433 -2.750 1.00 0.00 C ATOM 382 CG HIS A 28 -16.072 2.849 -4.126 1.00 0.00 C ATOM 383 ND1 HIS A 28 -14.928 2.261 -4.625 1.00 0.00 N ATOM 384 CD2 HIS A 28 -16.997 2.763 -5.110 1.00 0.00 C ATOM 385 CE1 HIS A 28 -15.154 1.841 -5.857 1.00 0.00 C ATOM 386 NE2 HIS A 28 -16.402 2.133 -6.175 1.00 0.00 N ATOM 0 H HIS A 28 -17.056 5.081 -1.154 1.00 0.00 H new ATOM 0 HA HIS A 28 -14.554 4.813 -2.375 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -15.609 2.793 -2.058 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -17.198 3.432 -2.428 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -18.014 3.123 -5.066 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.439 1.343 -6.496 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -16.851 1.924 -7.067 1.00 0.00 H new ATOM 394 N LYS A 29 -16.929 5.562 -4.562 1.00 0.00 N ATOM 395 CA LYS A 29 -17.173 6.193 -5.854 1.00 0.00 C ATOM 396 C LYS A 29 -16.596 7.604 -5.887 1.00 0.00 C ATOM 397 O LYS A 29 -15.896 7.978 -6.829 1.00 0.00 O ATOM 398 CB LYS A 29 -18.674 6.236 -6.148 1.00 0.00 C ATOM 399 CG LYS A 29 -19.379 4.912 -5.909 1.00 0.00 C ATOM 400 CD LYS A 29 -20.855 4.996 -6.259 1.00 0.00 C ATOM 401 CE LYS A 29 -21.630 5.794 -5.221 1.00 0.00 C ATOM 402 NZ LYS A 29 -23.088 5.494 -5.266 1.00 0.00 N ATOM 0 H LYS A 29 -17.755 5.142 -4.136 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.676 5.599 -6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -19.136 7.002 -5.525 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -18.824 6.536 -7.185 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -18.906 4.133 -6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -19.268 4.623 -4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -20.972 5.461 -7.238 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -21.271 3.991 -6.331 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -21.243 5.569 -4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.473 6.859 -5.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -23.567 5.978 -4.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -23.483 5.826 -6.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -23.234 4.468 -5.181 1.00 0.00 H new ATOM 416 N LYS A 30 -16.893 8.385 -4.854 1.00 0.00 N ATOM 417 CA LYS A 30 -16.402 9.755 -4.763 1.00 0.00 C ATOM 418 C LYS A 30 -14.935 9.835 -5.171 1.00 0.00 C ATOM 419 O LYS A 30 -14.542 10.709 -5.943 1.00 0.00 O ATOM 420 CB LYS A 30 -16.577 10.288 -3.339 1.00 0.00 C ATOM 421 CG LYS A 30 -16.190 11.748 -3.185 1.00 0.00 C ATOM 422 CD LYS A 30 -16.502 12.263 -1.790 1.00 0.00 C ATOM 423 CE LYS A 30 -17.987 12.158 -1.476 1.00 0.00 C ATOM 424 NZ LYS A 30 -18.418 13.180 -0.483 1.00 0.00 N ATOM 0 H LYS A 30 -17.472 8.092 -4.067 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.985 10.370 -5.448 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.617 10.163 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.974 9.687 -2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.126 11.867 -3.388 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.724 12.347 -3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.933 11.694 -1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.184 13.302 -1.705 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.562 12.279 -2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.207 11.162 -1.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.436 13.075 -0.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -17.888 13.049 0.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -18.232 14.131 -0.860 1.00 0.00 H new ATOM 438 N TYR A 31 -14.129 8.917 -4.647 1.00 0.00 N ATOM 439 CA TYR A 31 -12.705 8.885 -4.956 1.00 0.00 C ATOM 440 C TYR A 31 -12.407 7.864 -6.050 1.00 0.00 C ATOM 441 O TYR A 31 -12.106 8.228 -7.187 1.00 0.00 O ATOM 442 CB TYR A 31 -11.897 8.553 -3.700 1.00 0.00 C ATOM 443 CG TYR A 31 -11.706 9.733 -2.774 1.00 0.00 C ATOM 444 CD1 TYR A 31 -12.735 10.167 -1.948 1.00 0.00 C ATOM 445 CD2 TYR A 31 -10.495 10.413 -2.724 1.00 0.00 C ATOM 446 CE1 TYR A 31 -12.565 11.245 -1.101 1.00 0.00 C ATOM 447 CE2 TYR A 31 -10.316 11.491 -1.879 1.00 0.00 C ATOM 448 CZ TYR A 31 -11.354 11.903 -1.070 1.00 0.00 C ATOM 449 OH TYR A 31 -11.180 12.976 -0.226 1.00 0.00 O ATOM 0 H TYR A 31 -14.438 8.186 -4.007 1.00 0.00 H new ATOM 0 HA TYR A 31 -12.415 9.872 -5.317 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -12.399 7.753 -3.156 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -10.920 8.173 -3.997 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -13.684 9.653 -1.968 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.680 10.093 -3.356 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -13.376 11.570 -0.467 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.368 12.008 -1.852 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.270 13.326 -0.325 1.00 0.00 H new ATOM 459 N GLN A 32 -12.495 6.586 -5.698 1.00 0.00 N ATOM 460 CA GLN A 32 -12.236 5.512 -6.649 1.00 0.00 C ATOM 461 C GLN A 32 -12.672 5.912 -8.054 1.00 0.00 C ATOM 462 O GLN A 32 -11.840 6.127 -8.937 1.00 0.00 O ATOM 463 CB GLN A 32 -12.962 4.236 -6.221 1.00 0.00 C ATOM 464 CG GLN A 32 -12.199 3.417 -5.192 1.00 0.00 C ATOM 465 CD GLN A 32 -10.704 3.411 -5.445 1.00 0.00 C ATOM 466 OE1 GLN A 32 -10.192 2.577 -6.192 1.00 0.00 O ATOM 467 NE2 GLN A 32 -9.994 4.344 -4.821 1.00 0.00 N ATOM 0 H GLN A 32 -12.744 6.269 -4.761 1.00 0.00 H new ATOM 0 HA GLN A 32 -11.162 5.324 -6.661 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -13.936 4.502 -5.811 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -13.144 3.619 -7.101 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -12.394 3.817 -4.197 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -12.570 2.392 -5.201 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.459 5.016 -4.211 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -8.983 4.389 -4.952 1.00 0.00 H new ATOM 476 N HIS A 33 -13.982 6.011 -8.256 1.00 0.00 N ATOM 477 CA HIS A 33 -14.530 6.386 -9.555 1.00 0.00 C ATOM 478 C HIS A 33 -14.046 7.772 -9.969 1.00 0.00 C ATOM 479 O HIS A 33 -13.420 7.934 -11.017 1.00 0.00 O ATOM 480 CB HIS A 33 -16.058 6.356 -9.516 1.00 0.00 C ATOM 481 CG HIS A 33 -16.634 4.978 -9.620 1.00 0.00 C ATOM 482 ND1 HIS A 33 -17.239 4.499 -10.763 1.00 0.00 N ATOM 483 CD2 HIS A 33 -16.693 3.973 -8.715 1.00 0.00 C ATOM 484 CE1 HIS A 33 -17.646 3.259 -10.556 1.00 0.00 C ATOM 485 NE2 HIS A 33 -17.327 2.916 -9.322 1.00 0.00 N ATOM 0 H HIS A 33 -14.684 5.837 -7.537 1.00 0.00 H new ATOM 0 HA HIS A 33 -14.179 5.663 -10.292 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.398 6.814 -8.587 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -16.446 6.965 -10.332 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -17.354 5.020 -11.632 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -16.313 3.998 -7.704 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -18.154 2.633 -11.275 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -17.520 2.013 -8.889 1.00 0.00 H new ATOM 579 N PHE A 39 -3.504 12.114 -4.505 1.00 0.00 N ATOM 580 CA PHE A 39 -2.963 11.164 -5.470 1.00 0.00 C ATOM 581 C PHE A 39 -3.282 9.730 -5.058 1.00 0.00 C ATOM 582 O PHE A 39 -3.150 9.364 -3.890 1.00 0.00 O ATOM 583 CB PHE A 39 -1.449 11.345 -5.601 1.00 0.00 C ATOM 584 CG PHE A 39 -1.056 12.461 -6.526 1.00 0.00 C ATOM 585 CD1 PHE A 39 -1.645 12.584 -7.774 1.00 0.00 C ATOM 586 CD2 PHE A 39 -0.097 13.387 -6.148 1.00 0.00 C ATOM 587 CE1 PHE A 39 -1.287 13.610 -8.627 1.00 0.00 C ATOM 588 CE2 PHE A 39 0.266 14.415 -6.996 1.00 0.00 C ATOM 589 CZ PHE A 39 -0.329 14.526 -8.238 1.00 0.00 C ATOM 0 HA PHE A 39 -3.430 11.358 -6.436 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.027 11.536 -4.614 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.010 10.414 -5.960 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -2.393 11.869 -8.084 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.372 13.304 -5.179 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.755 13.696 -9.596 1.00 0.00 H new ATOM 0 HE2 PHE A 39 1.014 15.131 -6.689 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.046 15.328 -8.904 1.00 0.00 H new ATOM 599 N SER A 40 -3.703 8.923 -6.027 1.00 0.00 N ATOM 600 CA SER A 40 -4.045 7.529 -5.766 1.00 0.00 C ATOM 601 C SER A 40 -3.006 6.592 -6.373 1.00 0.00 C ATOM 602 O SER A 40 -2.397 6.901 -7.398 1.00 0.00 O ATOM 603 CB SER A 40 -5.430 7.208 -6.330 1.00 0.00 C ATOM 604 OG SER A 40 -5.527 7.590 -7.691 1.00 0.00 O ATOM 0 H SER A 40 -3.815 9.210 -6.999 1.00 0.00 H new ATOM 0 HA SER A 40 -4.057 7.379 -4.686 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.627 6.140 -6.234 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.192 7.726 -5.748 1.00 0.00 H new ATOM 0 HG SER A 40 -6.421 7.373 -8.029 1.00 0.00 H new ATOM 610 N CYS A 41 -2.809 5.444 -5.734 1.00 0.00 N ATOM 611 CA CYS A 41 -1.844 4.459 -6.209 1.00 0.00 C ATOM 612 C CYS A 41 -2.395 3.692 -7.408 1.00 0.00 C ATOM 613 O CYS A 41 -3.542 3.247 -7.417 1.00 0.00 O ATOM 614 CB CYS A 41 -1.485 3.483 -5.087 1.00 0.00 C ATOM 615 SG CYS A 41 -0.109 2.360 -5.490 1.00 0.00 S ATOM 0 H CYS A 41 -3.305 5.172 -4.885 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.945 4.990 -6.521 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.226 4.052 -4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.365 2.889 -4.842 1.00 0.00 H new ATOM 0 HG CYS A 41 0.934 2.681 -4.784 1.00 0.00 H new ATOM 620 N PRO A 42 -1.558 3.534 -8.444 1.00 0.00 N ATOM 621 CA PRO A 42 -1.938 2.821 -9.667 1.00 0.00 C ATOM 622 C PRO A 42 -2.095 1.321 -9.438 1.00 0.00 C ATOM 623 O PRO A 42 -2.363 0.567 -10.373 1.00 0.00 O ATOM 624 CB PRO A 42 -0.770 3.098 -10.617 1.00 0.00 C ATOM 625 CG PRO A 42 0.390 3.368 -9.722 1.00 0.00 C ATOM 626 CD PRO A 42 -0.176 4.039 -8.501 1.00 0.00 C ATOM 0 HA PRO A 42 -2.903 3.153 -10.049 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.578 2.245 -11.268 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.979 3.951 -11.263 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.902 2.443 -9.457 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.122 4.008 -10.215 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.384 3.778 -7.603 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.148 5.125 -8.590 1.00 0.00 H new ATOM 634 N GLU A 43 -1.927 0.897 -8.190 1.00 0.00 N ATOM 635 CA GLU A 43 -2.050 -0.513 -7.840 1.00 0.00 C ATOM 636 C GLU A 43 -3.466 -0.837 -7.374 1.00 0.00 C ATOM 637 O GLU A 43 -4.061 -0.120 -6.569 1.00 0.00 O ATOM 638 CB GLU A 43 -1.045 -0.880 -6.746 1.00 0.00 C ATOM 639 CG GLU A 43 0.346 -1.186 -7.274 1.00 0.00 C ATOM 640 CD GLU A 43 0.825 -0.162 -8.285 1.00 0.00 C ATOM 641 OE1 GLU A 43 0.451 -0.279 -9.470 1.00 0.00 O ATOM 642 OE2 GLU A 43 1.574 0.756 -7.890 1.00 0.00 O ATOM 0 H GLU A 43 -1.705 1.509 -7.405 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.836 -1.102 -8.732 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.981 -0.058 -6.033 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.416 -1.747 -6.200 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.047 -1.223 -6.440 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.346 -2.174 -7.735 1.00 0.00 H new ATOM 649 N PRO A 44 -4.021 -1.943 -7.892 1.00 0.00 N ATOM 650 CA PRO A 44 -5.374 -2.387 -7.545 1.00 0.00 C ATOM 651 C PRO A 44 -5.466 -2.895 -6.110 1.00 0.00 C ATOM 652 O PRO A 44 -6.336 -2.475 -5.348 1.00 0.00 O ATOM 653 CB PRO A 44 -5.638 -3.526 -8.533 1.00 0.00 C ATOM 654 CG PRO A 44 -4.286 -4.037 -8.893 1.00 0.00 C ATOM 655 CD PRO A 44 -3.370 -2.845 -8.857 1.00 0.00 C ATOM 0 HA PRO A 44 -6.098 -1.575 -7.607 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -6.249 -4.308 -8.082 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.174 -3.170 -9.413 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.958 -4.803 -8.190 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.292 -4.495 -9.882 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.365 -3.120 -8.535 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.275 -2.382 -9.839 1.00 0.00 H new ATOM 663 N ALA A 45 -4.564 -3.801 -5.748 1.00 0.00 N ATOM 664 CA ALA A 45 -4.542 -4.363 -4.404 1.00 0.00 C ATOM 665 C ALA A 45 -4.263 -3.286 -3.362 1.00 0.00 C ATOM 666 O ALA A 45 -4.946 -3.203 -2.340 1.00 0.00 O ATOM 667 CB ALA A 45 -3.504 -5.471 -4.311 1.00 0.00 C ATOM 0 H ALA A 45 -3.838 -4.162 -6.368 1.00 0.00 H new ATOM 0 HA ALA A 45 -5.526 -4.784 -4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.499 -5.881 -3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.749 -6.260 -5.022 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.519 -5.067 -4.543 1.00 0.00 H new ATOM 673 N CYS A 46 -3.254 -2.462 -3.626 1.00 0.00 N ATOM 674 CA CYS A 46 -2.883 -1.389 -2.711 1.00 0.00 C ATOM 675 C CYS A 46 -3.901 -0.253 -2.762 1.00 0.00 C ATOM 676 O CYS A 46 -4.476 0.125 -1.742 1.00 0.00 O ATOM 677 CB CYS A 46 -1.490 -0.856 -3.054 1.00 0.00 C ATOM 678 SG CYS A 46 -1.131 0.788 -2.358 1.00 0.00 S ATOM 0 H CYS A 46 -2.679 -2.517 -4.466 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.870 -1.796 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.743 -1.563 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.387 -0.810 -4.138 1.00 0.00 H new ATOM 0 HG CYS A 46 -0.727 1.581 -3.305 1.00 0.00 H new ATOM 683 N GLY A 47 -4.118 0.286 -3.958 1.00 0.00 N ATOM 684 CA GLY A 47 -5.067 1.372 -4.120 1.00 0.00 C ATOM 685 C GLY A 47 -5.107 2.292 -2.916 1.00 0.00 C ATOM 686 O GLY A 47 -6.178 2.586 -2.385 1.00 0.00 O ATOM 0 H GLY A 47 -3.654 -0.010 -4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.805 1.950 -5.006 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.061 0.959 -4.291 1.00 0.00 H new ATOM 690 N LYS A 48 -3.936 2.746 -2.481 1.00 0.00 N ATOM 691 CA LYS A 48 -3.840 3.637 -1.331 1.00 0.00 C ATOM 692 C LYS A 48 -3.878 5.098 -1.770 1.00 0.00 C ATOM 693 O LYS A 48 -3.253 5.474 -2.762 1.00 0.00 O ATOM 694 CB LYS A 48 -2.552 3.361 -0.552 1.00 0.00 C ATOM 695 CG LYS A 48 -2.637 3.737 0.917 1.00 0.00 C ATOM 696 CD LYS A 48 -1.482 3.151 1.711 1.00 0.00 C ATOM 697 CE LYS A 48 -1.781 1.730 2.163 1.00 0.00 C ATOM 698 NZ LYS A 48 -0.696 1.182 3.023 1.00 0.00 N ATOM 0 H LYS A 48 -3.040 2.511 -2.908 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.696 3.448 -0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.308 2.302 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.733 3.913 -1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.634 4.822 1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.581 3.382 1.330 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.579 3.157 1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.283 3.776 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.723 1.714 2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.910 1.091 1.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.937 0.212 3.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.198 1.173 2.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.590 1.777 3.869 1.00 0.00 H new ATOM 712 N SER A 49 -4.614 5.916 -1.025 1.00 0.00 N ATOM 713 CA SER A 49 -4.735 7.335 -1.339 1.00 0.00 C ATOM 714 C SER A 49 -4.005 8.185 -0.304 1.00 0.00 C ATOM 715 O SER A 49 -3.769 7.745 0.822 1.00 0.00 O ATOM 716 CB SER A 49 -6.208 7.741 -1.402 1.00 0.00 C ATOM 717 OG SER A 49 -6.859 7.491 -0.168 1.00 0.00 O ATOM 0 H SER A 49 -5.136 5.621 -0.200 1.00 0.00 H new ATOM 0 HA SER A 49 -4.276 7.507 -2.313 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.286 8.799 -1.650 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.707 7.189 -2.198 1.00 0.00 H new ATOM 0 HG SER A 49 -7.799 7.761 -0.233 1.00 0.00 H new ATOM 723 N PHE A 50 -3.650 9.405 -0.693 1.00 0.00 N ATOM 724 CA PHE A 50 -2.946 10.317 0.201 1.00 0.00 C ATOM 725 C PHE A 50 -3.347 11.764 -0.073 1.00 0.00 C ATOM 726 O PHE A 50 -3.264 12.238 -1.205 1.00 0.00 O ATOM 727 CB PHE A 50 -1.433 10.156 0.039 1.00 0.00 C ATOM 728 CG PHE A 50 -0.958 8.742 0.215 1.00 0.00 C ATOM 729 CD1 PHE A 50 -1.151 7.803 -0.786 1.00 0.00 C ATOM 730 CD2 PHE A 50 -0.319 8.352 1.381 1.00 0.00 C ATOM 731 CE1 PHE A 50 -0.715 6.501 -0.627 1.00 0.00 C ATOM 732 CE2 PHE A 50 0.119 7.051 1.544 1.00 0.00 C ATOM 733 CZ PHE A 50 -0.080 6.124 0.540 1.00 0.00 C ATOM 0 H PHE A 50 -3.838 9.785 -1.621 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.223 10.069 1.226 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.142 10.508 -0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.928 10.793 0.765 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -1.648 8.092 -1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.162 9.072 2.171 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.871 5.779 -1.415 1.00 0.00 H new ATOM 0 HE2 PHE A 50 0.617 6.759 2.457 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.260 5.107 0.667 1.00 0.00 H new ATOM 743 N ASN A 51 -3.781 12.459 0.973 1.00 0.00 N ATOM 744 CA ASN A 51 -4.197 13.851 0.846 1.00 0.00 C ATOM 745 C ASN A 51 -3.076 14.702 0.256 1.00 0.00 C ATOM 746 O ASN A 51 -3.274 15.414 -0.729 1.00 0.00 O ATOM 747 CB ASN A 51 -4.611 14.408 2.209 1.00 0.00 C ATOM 748 CG ASN A 51 -3.862 13.752 3.353 1.00 0.00 C ATOM 749 OD1 ASN A 51 -4.033 12.563 3.621 1.00 0.00 O ATOM 750 ND2 ASN A 51 -3.027 14.528 4.035 1.00 0.00 N ATOM 0 H ASN A 51 -3.854 12.081 1.918 1.00 0.00 H new ATOM 0 HA ASN A 51 -5.052 13.888 0.171 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -4.431 15.483 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -5.682 14.262 2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.496 14.143 4.816 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.917 15.509 3.777 1.00 0.00 H new ATOM 757 N PHE A 52 -1.897 14.622 0.865 1.00 0.00 N ATOM 758 CA PHE A 52 -0.744 15.385 0.401 1.00 0.00 C ATOM 759 C PHE A 52 0.174 14.516 -0.454 1.00 0.00 C ATOM 760 O PHE A 52 0.211 13.295 -0.303 1.00 0.00 O ATOM 761 CB PHE A 52 0.034 15.949 1.592 1.00 0.00 C ATOM 762 CG PHE A 52 -0.581 17.188 2.177 1.00 0.00 C ATOM 763 CD1 PHE A 52 -0.944 18.248 1.362 1.00 0.00 C ATOM 764 CD2 PHE A 52 -0.797 17.292 3.542 1.00 0.00 C ATOM 765 CE1 PHE A 52 -1.511 19.390 1.898 1.00 0.00 C ATOM 766 CE2 PHE A 52 -1.364 18.431 4.083 1.00 0.00 C ATOM 767 CZ PHE A 52 -1.720 19.482 3.260 1.00 0.00 C ATOM 0 H PHE A 52 -1.715 14.037 1.680 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.108 16.211 -0.210 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.100 15.185 2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.053 16.173 1.277 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.782 18.182 0.296 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -0.519 16.474 4.190 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.790 20.209 1.252 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -1.529 18.499 5.148 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.161 20.374 3.681 1.00 0.00 H new ATOM 777 N LYS A 53 0.913 15.155 -1.354 1.00 0.00 N ATOM 778 CA LYS A 53 1.832 14.444 -2.235 1.00 0.00 C ATOM 779 C LYS A 53 3.056 13.958 -1.466 1.00 0.00 C ATOM 780 O LYS A 53 3.533 12.843 -1.678 1.00 0.00 O ATOM 781 CB LYS A 53 2.268 15.349 -3.390 1.00 0.00 C ATOM 782 CG LYS A 53 1.115 16.072 -4.064 1.00 0.00 C ATOM 783 CD LYS A 53 1.598 16.942 -5.213 1.00 0.00 C ATOM 784 CE LYS A 53 2.056 18.307 -4.723 1.00 0.00 C ATOM 785 NZ LYS A 53 3.504 18.314 -4.375 1.00 0.00 N ATOM 0 H LYS A 53 0.893 16.165 -1.493 1.00 0.00 H new ATOM 0 HA LYS A 53 1.310 13.576 -2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 53 2.978 16.086 -3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 53 2.793 14.749 -4.133 1.00 0.00 H new ATOM 0 HG2 LYS A 53 0.395 15.343 -4.436 1.00 0.00 H new ATOM 0 HG3 LYS A 53 0.594 16.690 -3.332 1.00 0.00 H new ATOM 0 HD2 LYS A 53 2.420 16.444 -5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.795 17.066 -5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 53 1.864 19.053 -5.494 1.00 0.00 H new ATOM 0 HE3 LYS A 53 1.471 18.594 -3.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 3.621 18.599 -3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 3.898 17.361 -4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.006 18.986 -4.990 1.00 0.00 H new ATOM 799 N LYS A 54 3.560 14.801 -0.571 1.00 0.00 N ATOM 800 CA LYS A 54 4.728 14.458 0.232 1.00 0.00 C ATOM 801 C LYS A 54 4.733 12.972 0.577 1.00 0.00 C ATOM 802 O LYS A 54 5.783 12.329 0.582 1.00 0.00 O ATOM 803 CB LYS A 54 4.751 15.290 1.516 1.00 0.00 C ATOM 804 CG LYS A 54 3.716 14.858 2.540 1.00 0.00 C ATOM 805 CD LYS A 54 3.487 15.933 3.589 1.00 0.00 C ATOM 806 CE LYS A 54 4.426 15.764 4.774 1.00 0.00 C ATOM 807 NZ LYS A 54 4.344 16.915 5.715 1.00 0.00 N ATOM 0 H LYS A 54 3.177 15.728 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 54 5.620 14.680 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.742 15.224 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 54 4.585 16.337 1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.776 14.634 2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.045 13.939 3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.636 16.916 3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.454 15.893 3.933 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.180 14.844 5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.450 15.661 4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.999 16.762 6.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.603 17.790 5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.373 16.998 6.078 1.00 0.00 H new ATOM 821 N HIS A 55 3.552 12.431 0.862 1.00 0.00 N ATOM 822 CA HIS A 55 3.421 11.020 1.206 1.00 0.00 C ATOM 823 C HIS A 55 3.535 10.145 -0.039 1.00 0.00 C ATOM 824 O HIS A 55 4.493 9.386 -0.192 1.00 0.00 O ATOM 825 CB HIS A 55 2.084 10.764 1.902 1.00 0.00 C ATOM 826 CG HIS A 55 2.150 10.897 3.392 1.00 0.00 C ATOM 827 ND1 HIS A 55 1.032 10.885 4.199 1.00 0.00 N ATOM 828 CD2 HIS A 55 3.209 11.045 4.222 1.00 0.00 C ATOM 829 CE1 HIS A 55 1.400 11.021 5.461 1.00 0.00 C ATOM 830 NE2 HIS A 55 2.717 11.119 5.502 1.00 0.00 N ATOM 0 H HIS A 55 2.673 12.948 0.861 1.00 0.00 H new ATOM 0 HA HIS A 55 4.232 10.761 1.887 1.00 0.00 H new ATOM 0 HB2 HIS A 55 1.343 11.463 1.515 1.00 0.00 H new ATOM 0 HB3 HIS A 55 1.738 9.761 1.650 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.248 11.096 3.932 1.00 0.00 H new ATOM 0 HE1 HIS A 55 0.737 11.048 6.313 1.00 0.00 H new ATOM 0 HE2 HIS A 55 3.277 11.231 6.347 1.00 0.00 H new ATOM 838 N LEU A 56 2.552 10.255 -0.925 1.00 0.00 N ATOM 839 CA LEU A 56 2.541 9.473 -2.157 1.00 0.00 C ATOM 840 C LEU A 56 3.958 9.263 -2.681 1.00 0.00 C ATOM 841 O LEU A 56 4.271 8.221 -3.256 1.00 0.00 O ATOM 842 CB LEU A 56 1.691 10.172 -3.220 1.00 0.00 C ATOM 843 CG LEU A 56 1.395 9.360 -4.482 1.00 0.00 C ATOM 844 CD1 LEU A 56 2.667 9.137 -5.284 1.00 0.00 C ATOM 845 CD2 LEU A 56 0.749 8.031 -4.122 1.00 0.00 C ATOM 0 H LEU A 56 1.752 10.878 -0.814 1.00 0.00 H new ATOM 0 HA LEU A 56 2.107 8.498 -1.936 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.743 10.460 -2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.197 11.092 -3.514 1.00 0.00 H new ATOM 0 HG LEU A 56 0.696 9.925 -5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.437 8.558 -6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.088 10.100 -5.574 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.390 8.593 -4.676 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.546 7.467 -5.032 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.423 7.460 -3.484 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.186 8.213 -3.591 1.00 0.00 H new ATOM 857 N LYS A 57 4.813 10.260 -2.476 1.00 0.00 N ATOM 858 CA LYS A 57 6.199 10.184 -2.924 1.00 0.00 C ATOM 859 C LYS A 57 6.917 9.006 -2.274 1.00 0.00 C ATOM 860 O LYS A 57 7.361 8.084 -2.958 1.00 0.00 O ATOM 861 CB LYS A 57 6.933 11.486 -2.598 1.00 0.00 C ATOM 862 CG LYS A 57 8.037 11.825 -3.586 1.00 0.00 C ATOM 863 CD LYS A 57 9.348 11.156 -3.209 1.00 0.00 C ATOM 864 CE LYS A 57 10.403 11.349 -4.287 1.00 0.00 C ATOM 865 NZ LYS A 57 11.074 12.674 -4.175 1.00 0.00 N ATOM 0 H LYS A 57 4.570 11.130 -2.002 1.00 0.00 H new ATOM 0 HA LYS A 57 6.199 10.035 -4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.213 12.304 -2.576 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.361 11.412 -1.598 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.741 11.509 -4.586 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.176 12.906 -3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.710 11.568 -2.267 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.181 10.091 -3.048 1.00 0.00 H new ATOM 0 HE2 LYS A 57 11.148 10.557 -4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.939 11.258 -5.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 11.786 12.767 -4.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.367 13.430 -4.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.538 12.751 -3.247 1.00 0.00 H new ATOM 879 N GLU A 58 7.027 9.043 -0.949 1.00 0.00 N ATOM 880 CA GLU A 58 7.691 7.978 -0.208 1.00 0.00 C ATOM 881 C GLU A 58 6.908 6.672 -0.314 1.00 0.00 C ATOM 882 O GLU A 58 7.466 5.586 -0.152 1.00 0.00 O ATOM 883 CB GLU A 58 7.851 8.372 1.262 1.00 0.00 C ATOM 884 CG GLU A 58 6.679 7.954 2.135 1.00 0.00 C ATOM 885 CD GLU A 58 6.539 8.816 3.374 1.00 0.00 C ATOM 886 OE1 GLU A 58 6.744 10.044 3.269 1.00 0.00 O ATOM 887 OE2 GLU A 58 6.226 8.264 4.449 1.00 0.00 O ATOM 0 H GLU A 58 6.665 9.799 -0.368 1.00 0.00 H new ATOM 0 HA GLU A 58 8.678 7.827 -0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.763 7.922 1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 58 7.975 9.453 1.328 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.759 8.009 1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.806 6.913 2.433 1.00 0.00 H new ATOM 894 N HIS A 59 5.612 6.786 -0.586 1.00 0.00 N ATOM 895 CA HIS A 59 4.752 5.615 -0.713 1.00 0.00 C ATOM 896 C HIS A 59 5.090 4.827 -1.975 1.00 0.00 C ATOM 897 O HIS A 59 4.971 3.603 -2.004 1.00 0.00 O ATOM 898 CB HIS A 59 3.282 6.036 -0.739 1.00 0.00 C ATOM 899 CG HIS A 59 2.353 4.943 -1.170 1.00 0.00 C ATOM 900 ND1 HIS A 59 1.978 3.905 -0.344 1.00 0.00 N ATOM 901 CD2 HIS A 59 1.723 4.731 -2.349 1.00 0.00 C ATOM 902 CE1 HIS A 59 1.157 3.101 -0.996 1.00 0.00 C ATOM 903 NE2 HIS A 59 0.986 3.580 -2.215 1.00 0.00 N ATOM 0 H HIS A 59 5.135 7.677 -0.723 1.00 0.00 H new ATOM 0 HA HIS A 59 4.923 4.974 0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 59 2.993 6.376 0.255 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.168 6.885 -1.413 1.00 0.00 H new ATOM 0 HD2 HIS A 59 1.788 5.351 -3.231 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.703 2.205 -0.600 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.401 3.163 -2.939 1.00 0.00 H new ATOM 911 N MET A 60 5.511 5.538 -3.016 1.00 0.00 N ATOM 912 CA MET A 60 5.866 4.905 -4.280 1.00 0.00 C ATOM 913 C MET A 60 7.221 4.212 -4.179 1.00 0.00 C ATOM 914 O MET A 60 7.389 3.083 -4.640 1.00 0.00 O ATOM 915 CB MET A 60 5.893 5.942 -5.405 1.00 0.00 C ATOM 916 CG MET A 60 4.511 6.385 -5.856 1.00 0.00 C ATOM 917 SD MET A 60 3.868 5.384 -7.211 1.00 0.00 S ATOM 918 CE MET A 60 3.298 3.937 -6.323 1.00 0.00 C ATOM 0 H MET A 60 5.614 6.553 -3.009 1.00 0.00 H new ATOM 0 HA MET A 60 5.109 4.154 -4.506 1.00 0.00 H new ATOM 0 HB2 MET A 60 6.454 6.815 -5.070 1.00 0.00 H new ATOM 0 HB3 MET A 60 6.429 5.526 -6.258 1.00 0.00 H new ATOM 0 HG2 MET A 60 3.823 6.332 -5.012 1.00 0.00 H new ATOM 0 HG3 MET A 60 4.552 7.429 -6.168 1.00 0.00 H new ATOM 0 HE1 MET A 60 2.463 3.486 -6.860 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.111 3.215 -6.244 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.972 4.228 -5.324 1.00 0.00 H new ATOM 928 N LYS A 61 8.187 4.896 -3.574 1.00 0.00 N ATOM 929 CA LYS A 61 9.527 4.346 -3.411 1.00 0.00 C ATOM 930 C LYS A 61 9.473 2.843 -3.162 1.00 0.00 C ATOM 931 O LYS A 61 10.077 2.059 -3.896 1.00 0.00 O ATOM 932 CB LYS A 61 10.248 5.040 -2.253 1.00 0.00 C ATOM 933 CG LYS A 61 11.031 6.271 -2.673 1.00 0.00 C ATOM 934 CD LYS A 61 11.869 6.817 -1.529 1.00 0.00 C ATOM 935 CE LYS A 61 12.308 8.249 -1.794 1.00 0.00 C ATOM 936 NZ LYS A 61 11.242 9.229 -1.448 1.00 0.00 N ATOM 0 H LYS A 61 8.066 5.833 -3.189 1.00 0.00 H new ATOM 0 HA LYS A 61 10.079 4.523 -4.334 1.00 0.00 H new ATOM 0 HB2 LYS A 61 9.515 5.326 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 61 10.928 4.330 -1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 61 11.679 6.022 -3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 61 10.342 7.041 -3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 61 11.294 6.777 -0.604 1.00 0.00 H new ATOM 0 HD3 LYS A 61 12.747 6.187 -1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 61 13.204 8.467 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 61 12.575 8.358 -2.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 11.424 10.128 -1.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 10.318 8.855 -1.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 11.239 9.390 -0.421 1.00 0.00 H new ATOM 950 N LEU A 62 8.744 2.445 -2.125 1.00 0.00 N ATOM 951 CA LEU A 62 8.609 1.034 -1.780 1.00 0.00 C ATOM 952 C LEU A 62 8.099 0.229 -2.971 1.00 0.00 C ATOM 953 O LEU A 62 8.533 -0.899 -3.203 1.00 0.00 O ATOM 954 CB LEU A 62 7.660 0.868 -0.592 1.00 0.00 C ATOM 955 CG LEU A 62 6.167 0.852 -0.924 1.00 0.00 C ATOM 956 CD1 LEU A 62 5.721 -0.549 -1.311 1.00 0.00 C ATOM 957 CD2 LEU A 62 5.354 1.366 0.255 1.00 0.00 C ATOM 0 H LEU A 62 8.237 3.080 -1.508 1.00 0.00 H new ATOM 0 HA LEU A 62 9.594 0.656 -1.505 1.00 0.00 H new ATOM 0 HB2 LEU A 62 7.908 -0.062 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.847 1.678 0.113 1.00 0.00 H new ATOM 0 HG LEU A 62 5.996 1.513 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.656 -0.541 -1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 62 6.281 -0.881 -2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.906 -1.232 -0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.294 1.348 0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 62 5.530 0.731 1.123 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.654 2.388 0.486 1.00 0.00 H new ATOM 969 N HIS A 63 7.175 0.818 -3.724 1.00 0.00 N ATOM 970 CA HIS A 63 6.607 0.156 -4.894 1.00 0.00 C ATOM 971 C HIS A 63 7.644 0.037 -6.007 1.00 0.00 C ATOM 972 O HIS A 63 7.743 -0.997 -6.667 1.00 0.00 O ATOM 973 CB HIS A 63 5.386 0.926 -5.398 1.00 0.00 C ATOM 974 CG HIS A 63 4.144 0.666 -4.603 1.00 0.00 C ATOM 975 ND1 HIS A 63 3.690 -0.603 -4.310 1.00 0.00 N ATOM 976 CD2 HIS A 63 3.260 1.520 -4.037 1.00 0.00 C ATOM 977 CE1 HIS A 63 2.579 -0.517 -3.600 1.00 0.00 C ATOM 978 NE2 HIS A 63 2.297 0.760 -3.420 1.00 0.00 N ATOM 0 H HIS A 63 6.804 1.751 -3.545 1.00 0.00 H new ATOM 0 HA HIS A 63 6.299 -0.847 -4.600 1.00 0.00 H new ATOM 0 HB2 HIS A 63 5.605 1.993 -5.375 1.00 0.00 H new ATOM 0 HB3 HIS A 63 5.203 0.660 -6.439 1.00 0.00 H new ATOM 0 HD2 HIS A 63 3.304 2.599 -4.065 1.00 0.00 H new ATOM 0 HE1 HIS A 63 2.000 -1.350 -3.230 1.00 0.00 H new ATOM 0 HE2 HIS A 63 1.494 1.123 -2.906 1.00 0.00 H new