USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=18 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 90:sc= 0.421 USER MOD Set 1.2: A 46 CYS SG : rot -125:sc= -0.578 USER MOD Set 1.3: A 59 HIS : no HD1:sc= -0.504 K(o=-2.6,f=-4.4) USER MOD Set 1.4: A 63 HIS : +bothHN:sc= -1.97! C(o=-2.6!,f=-5.6!) USER MOD Set 2.1: A 27 HIS :FLIP no HD1:sc= -7.35! C(o=-8.7!,f=-7.3!) USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 26 ASN : amide:sc= 0 X(o=-0.13,f=-0.27) USER MOD Set 3.2: A 29 LYS NZ :NH3+ 142:sc= -0.134 (180deg=-1.17) USER MOD Set 4.1: A 10 CYS SG : rot 143:sc= 0.389 USER MOD Set 4.2: A 15 CYS SG : rot -175:sc= -1.68 USER MOD Set 4.3: A 28 HIS : no HE2:sc= -0.807 K(o=-2.5,f=-5.1) USER MOD Set 4.4: A 33 HIS : no HD1:sc= -0.414 K(o=-2.5,f=-6) USER MOD Single : A 8 MET CE :methyl -130:sc= -2.37! (180deg=-6.83!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.633 K(o=-0.63,f=-2.3!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc=-0.00644 K(o=-0.0064,f=-2!) 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= -0.0879 X(o=-0.088,f=-0.0011) USER MOD Single : A 53 LYS NZ :NH3+ -137:sc= 0.279 (180deg=0.00879) USER MOD Single : A 54 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000262) USER MOD Single : A 55 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.014) USER MOD Single : A 57 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.193) USER MOD Single : A 60 MET CE :methyl 167:sc= -1.25 (180deg=-1.49) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= -1.6 (180deg=-1.6) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -23.380 -4.929 -9.600 1.00 0.00 N ATOM 60 CA GLY A 7 -23.137 -3.914 -8.592 1.00 0.00 C ATOM 61 C GLY A 7 -22.631 -2.615 -9.188 1.00 0.00 C ATOM 62 O GLY A 7 -22.223 -2.575 -10.349 1.00 0.00 O ATOM 0 HA2 GLY A 7 -24.059 -3.723 -8.043 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.409 -4.288 -7.872 1.00 0.00 H new ATOM 66 N MET A 8 -22.657 -1.551 -8.393 1.00 0.00 N ATOM 67 CA MET A 8 -22.197 -0.245 -8.849 1.00 0.00 C ATOM 68 C MET A 8 -20.916 0.163 -8.129 1.00 0.00 C ATOM 69 O MET A 8 -20.878 0.292 -6.905 1.00 0.00 O ATOM 70 CB MET A 8 -23.282 0.810 -8.622 1.00 0.00 C ATOM 71 CG MET A 8 -24.346 0.831 -9.707 1.00 0.00 C ATOM 72 SD MET A 8 -25.593 2.104 -9.432 1.00 0.00 S ATOM 73 CE MET A 8 -26.323 1.538 -7.897 1.00 0.00 C ATOM 0 H MET A 8 -22.992 -1.568 -7.430 1.00 0.00 H new ATOM 0 HA MET A 8 -21.986 -0.315 -9.916 1.00 0.00 H new ATOM 0 HB2 MET A 8 -23.760 0.627 -7.660 1.00 0.00 H new ATOM 0 HB3 MET A 8 -22.815 1.793 -8.564 1.00 0.00 H new ATOM 0 HG2 MET A 8 -23.870 0.997 -10.674 1.00 0.00 H new ATOM 0 HG3 MET A 8 -24.832 -0.144 -9.753 1.00 0.00 H new ATOM 0 HE1 MET A 8 -27.408 1.513 -7.998 1.00 0.00 H new ATOM 0 HE2 MET A 8 -25.957 0.537 -7.667 1.00 0.00 H new ATOM 0 HE3 MET A 8 -26.049 2.219 -7.091 1.00 0.00 H new ATOM 83 N PRO A 9 -19.841 0.371 -8.903 1.00 0.00 N ATOM 84 CA PRO A 9 -18.538 0.767 -8.360 1.00 0.00 C ATOM 85 C PRO A 9 -18.546 2.193 -7.818 1.00 0.00 C ATOM 86 O PRO A 9 -19.329 3.032 -8.262 1.00 0.00 O ATOM 87 CB PRO A 9 -17.603 0.658 -9.566 1.00 0.00 C ATOM 88 CG PRO A 9 -18.489 0.836 -10.750 1.00 0.00 C ATOM 89 CD PRO A 9 -19.814 0.236 -10.369 1.00 0.00 C ATOM 0 HA PRO A 9 -18.241 0.144 -7.516 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.826 1.422 -9.535 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.099 -0.308 -9.590 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -18.596 1.891 -11.002 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -18.073 0.339 -11.627 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -20.644 0.765 -10.837 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -19.887 -0.807 -10.678 1.00 0.00 H new ATOM 97 N CYS A 10 -17.669 2.460 -6.856 1.00 0.00 N ATOM 98 CA CYS A 10 -17.573 3.784 -6.254 1.00 0.00 C ATOM 99 C CYS A 10 -16.884 4.763 -7.199 1.00 0.00 C ATOM 100 O CYS A 10 -15.683 4.658 -7.451 1.00 0.00 O ATOM 101 CB CYS A 10 -16.809 3.711 -4.930 1.00 0.00 C ATOM 102 SG CYS A 10 -16.740 5.289 -4.024 1.00 0.00 S ATOM 0 H CYS A 10 -17.014 1.776 -6.477 1.00 0.00 H new ATOM 0 HA CYS A 10 -18.584 4.143 -6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -17.276 2.959 -4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -15.792 3.373 -5.128 1.00 0.00 H new ATOM 0 HG CYS A 10 -16.821 5.060 -2.747 1.00 0.00 H new ATOM 107 N ASP A 11 -17.651 5.715 -7.718 1.00 0.00 N ATOM 108 CA ASP A 11 -17.115 6.715 -8.634 1.00 0.00 C ATOM 109 C ASP A 11 -15.736 7.184 -8.180 1.00 0.00 C ATOM 110 O ASP A 11 -14.864 7.469 -9.001 1.00 0.00 O ATOM 111 CB ASP A 11 -18.066 7.908 -8.735 1.00 0.00 C ATOM 112 CG ASP A 11 -17.436 9.093 -9.441 1.00 0.00 C ATOM 113 OD1 ASP A 11 -17.500 9.142 -10.687 1.00 0.00 O ATOM 114 OD2 ASP A 11 -16.879 9.970 -8.748 1.00 0.00 O ATOM 0 H ASP A 11 -18.647 5.815 -7.520 1.00 0.00 H new ATOM 0 HA ASP A 11 -17.017 6.255 -9.617 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -18.966 7.607 -9.270 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -18.376 8.208 -7.734 1.00 0.00 H new ATOM 119 N PHE A 12 -15.546 7.264 -6.867 1.00 0.00 N ATOM 120 CA PHE A 12 -14.275 7.701 -6.303 1.00 0.00 C ATOM 121 C PHE A 12 -13.152 6.740 -6.685 1.00 0.00 C ATOM 122 O PHE A 12 -13.265 5.523 -6.538 1.00 0.00 O ATOM 123 CB PHE A 12 -14.376 7.804 -4.780 1.00 0.00 C ATOM 124 CG PHE A 12 -13.507 8.879 -4.193 1.00 0.00 C ATOM 125 CD1 PHE A 12 -12.126 8.756 -4.207 1.00 0.00 C ATOM 126 CD2 PHE A 12 -14.069 10.011 -3.627 1.00 0.00 C ATOM 127 CE1 PHE A 12 -11.324 9.743 -3.667 1.00 0.00 C ATOM 128 CE2 PHE A 12 -13.271 11.002 -3.085 1.00 0.00 C ATOM 129 CZ PHE A 12 -11.897 10.868 -3.106 1.00 0.00 C ATOM 0 H PHE A 12 -16.257 7.032 -6.174 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.044 8.685 -6.712 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -15.413 7.996 -4.505 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.101 6.845 -4.340 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -11.672 7.879 -4.645 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -15.143 10.121 -3.609 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -10.250 9.635 -3.683 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.722 11.880 -2.646 1.00 0.00 H new ATOM 0 HZ PHE A 12 -11.271 11.641 -2.685 1.00 0.00 H new ATOM 139 N PRO A 13 -12.041 7.299 -7.187 1.00 0.00 N ATOM 140 CA PRO A 13 -10.876 6.512 -7.601 1.00 0.00 C ATOM 141 C PRO A 13 -10.145 5.891 -6.415 1.00 0.00 C ATOM 142 O PRO A 13 -10.172 6.426 -5.308 1.00 0.00 O ATOM 143 CB PRO A 13 -9.983 7.540 -8.301 1.00 0.00 C ATOM 144 CG PRO A 13 -10.369 8.847 -7.701 1.00 0.00 C ATOM 145 CD PRO A 13 -11.837 8.743 -7.390 1.00 0.00 C ATOM 0 HA PRO A 13 -11.157 5.670 -8.234 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.927 7.325 -8.136 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.144 7.536 -9.379 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.792 9.047 -6.798 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.174 9.667 -8.392 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.101 9.315 -6.501 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.449 9.124 -8.207 1.00 0.00 H new ATOM 153 N GLY A 14 -9.492 4.758 -6.655 1.00 0.00 N ATOM 154 CA GLY A 14 -8.762 4.084 -5.597 1.00 0.00 C ATOM 155 C GLY A 14 -9.665 3.247 -4.713 1.00 0.00 C ATOM 156 O GLY A 14 -9.366 2.086 -4.430 1.00 0.00 O ATOM 0 H GLY A 14 -9.455 4.295 -7.563 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.996 3.445 -6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.246 4.825 -4.986 1.00 0.00 H new ATOM 160 N CYS A 15 -10.772 3.835 -4.274 1.00 0.00 N ATOM 161 CA CYS A 15 -11.721 3.137 -3.416 1.00 0.00 C ATOM 162 C CYS A 15 -11.854 1.674 -3.828 1.00 0.00 C ATOM 163 O CYS A 15 -11.561 0.769 -3.048 1.00 0.00 O ATOM 164 CB CYS A 15 -13.090 3.820 -3.471 1.00 0.00 C ATOM 165 SG CYS A 15 -14.360 3.024 -2.437 1.00 0.00 S ATOM 0 H CYS A 15 -11.034 4.795 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 15 -11.344 3.176 -2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -12.979 4.858 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -13.435 3.835 -4.505 1.00 0.00 H new ATOM 0 HG CYS A 15 -15.506 3.606 -2.632 1.00 0.00 H new ATOM 170 N GLY A 16 -12.298 1.450 -5.061 1.00 0.00 N ATOM 171 CA GLY A 16 -12.462 0.096 -5.556 1.00 0.00 C ATOM 172 C GLY A 16 -13.531 -0.671 -4.804 1.00 0.00 C ATOM 173 O GLY A 16 -13.319 -1.817 -4.407 1.00 0.00 O ATOM 0 H GLY A 16 -12.547 2.182 -5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.719 0.128 -6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.513 -0.435 -5.475 1.00 0.00 H new ATOM 177 N ARG A 17 -14.683 -0.038 -4.606 1.00 0.00 N ATOM 178 CA ARG A 17 -15.788 -0.667 -3.894 1.00 0.00 C ATOM 179 C ARG A 17 -17.043 -0.705 -4.761 1.00 0.00 C ATOM 180 O ARG A 17 -17.251 0.167 -5.606 1.00 0.00 O ATOM 181 CB ARG A 17 -16.077 0.083 -2.592 1.00 0.00 C ATOM 182 CG ARG A 17 -15.036 -0.152 -1.510 1.00 0.00 C ATOM 183 CD ARG A 17 -15.584 0.172 -0.129 1.00 0.00 C ATOM 184 NE ARG A 17 -14.560 0.065 0.906 1.00 0.00 N ATOM 185 CZ ARG A 17 -14.216 -1.081 1.484 1.00 0.00 C ATOM 186 NH1 ARG A 17 -14.811 -2.211 1.129 1.00 0.00 N ATOM 187 NH2 ARG A 17 -13.274 -1.097 2.418 1.00 0.00 N ATOM 0 H ARG A 17 -14.875 0.910 -4.929 1.00 0.00 H new ATOM 0 HA ARG A 17 -15.499 -1.691 -3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -16.135 1.151 -2.803 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -17.054 -0.221 -2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -14.709 -1.191 -1.538 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -14.159 0.464 -1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -15.994 1.182 -0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -16.406 -0.506 0.103 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.082 0.916 1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -15.535 -2.202 0.410 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.545 -3.089 1.574 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.813 -0.229 2.693 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.010 -1.977 2.861 1.00 0.00 H new ATOM 201 N ILE A 18 -17.874 -1.718 -4.546 1.00 0.00 N ATOM 202 CA ILE A 18 -19.108 -1.868 -5.308 1.00 0.00 C ATOM 203 C ILE A 18 -20.294 -2.133 -4.387 1.00 0.00 C ATOM 204 O ILE A 18 -20.183 -2.877 -3.412 1.00 0.00 O ATOM 205 CB ILE A 18 -19.002 -3.014 -6.331 1.00 0.00 C ATOM 206 CG1 ILE A 18 -17.819 -2.779 -7.272 1.00 0.00 C ATOM 207 CG2 ILE A 18 -20.297 -3.140 -7.121 1.00 0.00 C ATOM 208 CD1 ILE A 18 -17.541 -3.944 -8.196 1.00 0.00 C ATOM 0 H ILE A 18 -17.716 -2.447 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 18 -19.266 -0.930 -5.840 1.00 0.00 H new ATOM 0 HB ILE A 18 -18.835 -3.947 -5.793 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -18.013 -1.889 -7.871 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -16.928 -2.576 -6.678 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -20.207 -3.954 -7.840 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -21.121 -3.348 -6.438 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -20.492 -2.208 -7.651 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -16.690 -3.707 -8.834 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -17.315 -4.832 -7.605 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -18.417 -4.134 -8.816 1.00 0.00 H new ATOM 220 N PHE A 19 -21.430 -1.519 -4.702 1.00 0.00 N ATOM 221 CA PHE A 19 -22.638 -1.689 -3.903 1.00 0.00 C ATOM 222 C PHE A 19 -23.831 -2.036 -4.789 1.00 0.00 C ATOM 223 O PHE A 19 -23.936 -1.566 -5.921 1.00 0.00 O ATOM 224 CB PHE A 19 -22.933 -0.415 -3.109 1.00 0.00 C ATOM 225 CG PHE A 19 -21.722 0.164 -2.433 1.00 0.00 C ATOM 226 CD1 PHE A 19 -20.840 0.970 -3.135 1.00 0.00 C ATOM 227 CD2 PHE A 19 -21.466 -0.099 -1.097 1.00 0.00 C ATOM 228 CE1 PHE A 19 -19.725 1.503 -2.516 1.00 0.00 C ATOM 229 CE2 PHE A 19 -20.353 0.432 -0.473 1.00 0.00 C ATOM 230 CZ PHE A 19 -19.482 1.234 -1.183 1.00 0.00 C ATOM 0 H PHE A 19 -21.539 -0.899 -5.505 1.00 0.00 H new ATOM 0 HA PHE A 19 -22.471 -2.512 -3.208 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -23.357 0.332 -3.780 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -23.690 -0.633 -2.356 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -21.026 1.184 -4.177 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -22.144 -0.726 -0.537 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -19.044 2.129 -3.074 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -20.165 0.220 0.569 1.00 0.00 H new ATOM 0 HZ PHE A 19 -18.612 1.650 -0.697 1.00 0.00 H new ATOM 240 N SER A 20 -24.729 -2.864 -4.264 1.00 0.00 N ATOM 241 CA SER A 20 -25.913 -3.279 -5.007 1.00 0.00 C ATOM 242 C SER A 20 -26.873 -2.109 -5.197 1.00 0.00 C ATOM 243 O SER A 20 -27.204 -1.740 -6.323 1.00 0.00 O ATOM 244 CB SER A 20 -26.623 -4.423 -4.280 1.00 0.00 C ATOM 245 OG SER A 20 -25.984 -5.662 -4.533 1.00 0.00 O ATOM 0 H SER A 20 -24.659 -3.261 -3.327 1.00 0.00 H new ATOM 0 HA SER A 20 -25.592 -3.626 -5.989 1.00 0.00 H new ATOM 0 HB2 SER A 20 -26.632 -4.227 -3.208 1.00 0.00 H new ATOM 0 HB3 SER A 20 -27.663 -4.474 -4.603 1.00 0.00 H new ATOM 0 HG SER A 20 -26.455 -6.377 -4.056 1.00 0.00 H new ATOM 251 N ASN A 21 -27.317 -1.529 -4.086 1.00 0.00 N ATOM 252 CA ASN A 21 -28.239 -0.401 -4.128 1.00 0.00 C ATOM 253 C ASN A 21 -27.480 0.921 -4.195 1.00 0.00 C ATOM 254 O ASN A 21 -26.257 0.954 -4.056 1.00 0.00 O ATOM 255 CB ASN A 21 -29.153 -0.416 -2.901 1.00 0.00 C ATOM 256 CG ASN A 21 -30.459 0.316 -3.144 1.00 0.00 C ATOM 257 OD1 ASN A 21 -30.945 0.384 -4.273 1.00 0.00 O ATOM 258 ND2 ASN A 21 -31.034 0.868 -2.081 1.00 0.00 N ATOM 0 H ASN A 21 -27.053 -1.822 -3.146 1.00 0.00 H new ATOM 0 HA ASN A 21 -28.848 -0.495 -5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -29.365 -1.448 -2.622 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -28.634 0.042 -2.059 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -31.914 1.373 -2.182 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -30.595 0.786 -1.164 1.00 0.00 H new ATOM 265 N ARG A 22 -28.214 2.008 -4.408 1.00 0.00 N ATOM 266 CA ARG A 22 -27.610 3.333 -4.494 1.00 0.00 C ATOM 267 C ARG A 22 -27.432 3.940 -3.105 1.00 0.00 C ATOM 268 O ARG A 22 -26.327 4.322 -2.722 1.00 0.00 O ATOM 269 CB ARG A 22 -28.472 4.254 -5.358 1.00 0.00 C ATOM 270 CG ARG A 22 -28.104 4.226 -6.833 1.00 0.00 C ATOM 271 CD ARG A 22 -26.834 5.016 -7.106 1.00 0.00 C ATOM 272 NE ARG A 22 -26.752 5.459 -8.495 1.00 0.00 N ATOM 273 CZ ARG A 22 -25.933 6.416 -8.915 1.00 0.00 C ATOM 274 NH1 ARG A 22 -25.128 7.028 -8.056 1.00 0.00 N ATOM 275 NH2 ARG A 22 -25.916 6.764 -10.195 1.00 0.00 N ATOM 0 H ARG A 22 -29.227 1.998 -4.524 1.00 0.00 H new ATOM 0 HA ARG A 22 -26.628 3.228 -4.955 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -29.518 3.968 -5.248 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -28.380 5.275 -4.989 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -27.968 3.194 -7.155 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -28.924 4.638 -7.421 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -26.798 5.883 -6.446 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -25.966 4.400 -6.870 1.00 0.00 H new ATOM 0 HE ARG A 22 -27.358 5.008 -9.181 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -25.138 6.764 -7.071 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -24.500 7.763 -8.381 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -26.533 6.296 -10.859 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.286 7.499 -10.515 1.00 0.00 H new ATOM 289 N GLN A 23 -28.527 4.025 -2.357 1.00 0.00 N ATOM 290 CA GLN A 23 -28.492 4.587 -1.012 1.00 0.00 C ATOM 291 C GLN A 23 -27.199 4.206 -0.297 1.00 0.00 C ATOM 292 O GLN A 23 -26.601 5.024 0.403 1.00 0.00 O ATOM 293 CB GLN A 23 -29.697 4.105 -0.203 1.00 0.00 C ATOM 294 CG GLN A 23 -31.015 4.715 -0.652 1.00 0.00 C ATOM 295 CD GLN A 23 -32.197 3.801 -0.400 1.00 0.00 C ATOM 296 OE1 GLN A 23 -32.261 3.117 0.622 1.00 0.00 O ATOM 297 NE2 GLN A 23 -33.142 3.785 -1.333 1.00 0.00 N ATOM 0 H GLN A 23 -29.449 3.712 -2.659 1.00 0.00 H new ATOM 0 HA GLN A 23 -28.533 5.673 -1.098 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -29.764 3.020 -0.279 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -29.536 4.342 0.849 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -31.172 5.658 -0.128 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -30.960 4.947 -1.716 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -33.048 4.368 -2.164 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -33.962 3.189 -1.218 1.00 0.00 H new ATOM 306 N TYR A 24 -26.774 2.961 -0.478 1.00 0.00 N ATOM 307 CA TYR A 24 -25.553 2.471 0.152 1.00 0.00 C ATOM 308 C TYR A 24 -24.329 3.203 -0.390 1.00 0.00 C ATOM 309 O TYR A 24 -23.457 3.627 0.370 1.00 0.00 O ATOM 310 CB TYR A 24 -25.405 0.966 -0.078 1.00 0.00 C ATOM 311 CG TYR A 24 -26.118 0.123 0.955 1.00 0.00 C ATOM 312 CD1 TYR A 24 -27.484 -0.111 0.866 1.00 0.00 C ATOM 313 CD2 TYR A 24 -25.424 -0.441 2.019 1.00 0.00 C ATOM 314 CE1 TYR A 24 -28.139 -0.881 1.808 1.00 0.00 C ATOM 315 CE2 TYR A 24 -26.070 -1.213 2.964 1.00 0.00 C ATOM 316 CZ TYR A 24 -27.428 -1.429 2.855 1.00 0.00 C ATOM 317 OH TYR A 24 -28.077 -2.198 3.795 1.00 0.00 O ATOM 0 H TYR A 24 -27.256 2.272 -1.056 1.00 0.00 H new ATOM 0 HA TYR A 24 -25.624 2.663 1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -25.791 0.718 -1.067 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -24.346 0.709 -0.076 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -28.044 0.316 0.047 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -24.361 -0.272 2.108 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -29.202 -1.053 1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -25.515 -1.645 3.784 1.00 0.00 H new ATOM 0 HH TYR A 24 -27.433 -2.509 4.465 1.00 0.00 H new ATOM 327 N LEU A 25 -24.271 3.348 -1.709 1.00 0.00 N ATOM 328 CA LEU A 25 -23.154 4.030 -2.355 1.00 0.00 C ATOM 329 C LEU A 25 -23.040 5.471 -1.867 1.00 0.00 C ATOM 330 O LEU A 25 -22.018 5.869 -1.311 1.00 0.00 O ATOM 331 CB LEU A 25 -23.326 4.006 -3.874 1.00 0.00 C ATOM 332 CG LEU A 25 -22.266 4.755 -4.682 1.00 0.00 C ATOM 333 CD1 LEU A 25 -20.919 4.059 -4.572 1.00 0.00 C ATOM 334 CD2 LEU A 25 -22.690 4.873 -6.139 1.00 0.00 C ATOM 0 H LEU A 25 -24.983 3.003 -2.352 1.00 0.00 H new ATOM 0 HA LEU A 25 -22.237 3.503 -2.091 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -23.336 2.967 -4.202 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -24.302 4.426 -4.116 1.00 0.00 H new ATOM 0 HG LEU A 25 -22.167 5.759 -4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -20.178 4.607 -5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -20.610 4.028 -3.527 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -21.002 3.042 -4.956 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -21.923 5.409 -6.699 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -22.819 3.877 -6.562 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -23.632 5.418 -6.201 1.00 0.00 H new ATOM 346 N ASN A 26 -24.098 6.247 -2.079 1.00 0.00 N ATOM 347 CA ASN A 26 -24.117 7.644 -1.659 1.00 0.00 C ATOM 348 C ASN A 26 -23.733 7.775 -0.189 1.00 0.00 C ATOM 349 O ASN A 26 -22.820 8.524 0.161 1.00 0.00 O ATOM 350 CB ASN A 26 -25.503 8.248 -1.892 1.00 0.00 C ATOM 351 CG ASN A 26 -25.467 9.762 -1.976 1.00 0.00 C ATOM 352 OD1 ASN A 26 -25.832 10.456 -1.027 1.00 0.00 O ATOM 353 ND2 ASN A 26 -25.025 10.281 -3.116 1.00 0.00 N ATOM 0 H ASN A 26 -24.953 5.933 -2.539 1.00 0.00 H new ATOM 0 HA ASN A 26 -23.385 8.188 -2.257 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -25.921 7.845 -2.814 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -26.168 7.947 -1.083 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -24.978 11.293 -3.231 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -24.733 9.667 -3.876 1.00 0.00 H new ATOM 360 N HIS A 27 -24.435 7.042 0.669 1.00 0.00 N ATOM 361 CA HIS A 27 -24.167 7.076 2.102 1.00 0.00 C ATOM 362 C HIS A 27 -22.701 6.762 2.388 1.00 0.00 C ATOM 363 O HIS A 27 -22.102 7.328 3.303 1.00 0.00 O ATOM 364 CB HIS A 27 -25.066 6.079 2.834 1.00 0.00 C ATOM 365 CG HIS A 27 -25.319 6.440 4.266 1.00 0.00 C ATOM 366 ND1 HIS A 27 -26.175 7.332 4.815 1.00 0.00 N flip ATOM 367 CD2 HIS A 27 -24.648 5.856 5.319 1.00 0.00 C flip ATOM 368 CE1 HIS A 27 -26.009 7.272 6.177 1.00 0.00 C flip ATOM 369 NE2 HIS A 27 -25.082 6.373 6.455 1.00 0.00 N flip ATOM 0 H HIS A 27 -25.194 6.417 0.397 1.00 0.00 H new ATOM 0 HA HIS A 27 -24.382 8.082 2.463 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -26.020 6.011 2.311 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -24.608 5.091 2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -23.887 5.095 5.230 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -26.548 7.863 6.902 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -24.756 6.121 7.388 1.00 0.00 H new ATOM 377 N HIS A 28 -22.130 5.858 1.600 1.00 0.00 N ATOM 378 CA HIS A 28 -20.734 5.469 1.768 1.00 0.00 C ATOM 379 C HIS A 28 -19.801 6.612 1.380 1.00 0.00 C ATOM 380 O HIS A 28 -18.814 6.882 2.065 1.00 0.00 O ATOM 381 CB HIS A 28 -20.422 4.232 0.926 1.00 0.00 C ATOM 382 CG HIS A 28 -18.990 4.146 0.496 1.00 0.00 C ATOM 383 ND1 HIS A 28 -18.003 3.576 1.273 1.00 0.00 N ATOM 384 CD2 HIS A 28 -18.380 4.560 -0.639 1.00 0.00 C ATOM 385 CE1 HIS A 28 -16.848 3.646 0.635 1.00 0.00 C ATOM 386 NE2 HIS A 28 -17.050 4.238 -0.528 1.00 0.00 N ATOM 0 H HIS A 28 -22.612 5.381 0.838 1.00 0.00 H new ATOM 0 HA HIS A 28 -20.573 5.233 2.820 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -20.675 3.340 1.498 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -21.059 4.235 0.041 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -18.143 3.165 2.196 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -18.852 5.052 -1.477 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -15.900 3.281 1.002 1.00 0.00 H new ATOM 394 N LYS A 29 -20.119 7.280 0.277 1.00 0.00 N ATOM 395 CA LYS A 29 -19.311 8.394 -0.204 1.00 0.00 C ATOM 396 C LYS A 29 -19.437 9.598 0.725 1.00 0.00 C ATOM 397 O LYS A 29 -18.543 10.442 0.789 1.00 0.00 O ATOM 398 CB LYS A 29 -19.735 8.785 -1.622 1.00 0.00 C ATOM 399 CG LYS A 29 -19.632 7.646 -2.622 1.00 0.00 C ATOM 400 CD LYS A 29 -19.892 8.125 -4.041 1.00 0.00 C ATOM 401 CE LYS A 29 -21.375 8.354 -4.288 1.00 0.00 C ATOM 402 NZ LYS A 29 -21.784 9.747 -3.955 1.00 0.00 N ATOM 0 H LYS A 29 -20.932 7.069 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 29 -18.269 8.074 -0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -20.763 9.145 -1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -19.114 9.614 -1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -18.640 7.198 -2.564 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.349 6.867 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -19.345 9.051 -4.220 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -19.513 7.389 -4.750 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -21.605 8.148 -5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.956 7.652 -3.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -22.485 10.078 -4.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -22.202 9.768 -3.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -20.951 10.369 -3.981 1.00 0.00 H new ATOM 416 N LYS A 30 -20.552 9.670 1.444 1.00 0.00 N ATOM 417 CA LYS A 30 -20.794 10.769 2.372 1.00 0.00 C ATOM 418 C LYS A 30 -20.264 10.433 3.762 1.00 0.00 C ATOM 419 O LYS A 30 -19.999 11.326 4.568 1.00 0.00 O ATOM 420 CB LYS A 30 -22.291 11.080 2.446 1.00 0.00 C ATOM 421 CG LYS A 30 -22.595 12.526 2.799 1.00 0.00 C ATOM 422 CD LYS A 30 -22.709 12.721 4.301 1.00 0.00 C ATOM 423 CE LYS A 30 -23.589 13.914 4.643 1.00 0.00 C ATOM 424 NZ LYS A 30 -23.225 14.513 5.957 1.00 0.00 N ATOM 0 H LYS A 30 -21.302 8.980 1.402 1.00 0.00 H new ATOM 0 HA LYS A 30 -20.264 11.647 2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -22.750 10.845 1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -22.753 10.429 3.188 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -21.809 13.170 2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -23.526 12.831 2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -23.122 11.821 4.756 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -21.716 12.866 4.727 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -23.497 14.669 3.862 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -24.633 13.601 4.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -23.847 15.323 6.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -23.337 13.800 6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -22.236 14.835 5.930 1.00 0.00 H new ATOM 438 N TYR A 31 -20.111 9.143 4.037 1.00 0.00 N ATOM 439 CA TYR A 31 -19.614 8.690 5.330 1.00 0.00 C ATOM 440 C TYR A 31 -18.120 8.389 5.264 1.00 0.00 C ATOM 441 O TYR A 31 -17.318 9.017 5.955 1.00 0.00 O ATOM 442 CB TYR A 31 -20.377 7.445 5.787 1.00 0.00 C ATOM 443 CG TYR A 31 -21.619 7.757 6.590 1.00 0.00 C ATOM 444 CD1 TYR A 31 -22.610 8.586 6.081 1.00 0.00 C ATOM 445 CD2 TYR A 31 -21.801 7.222 7.860 1.00 0.00 C ATOM 446 CE1 TYR A 31 -23.746 8.874 6.812 1.00 0.00 C ATOM 447 CE2 TYR A 31 -22.935 7.504 8.597 1.00 0.00 C ATOM 448 CZ TYR A 31 -23.904 8.331 8.069 1.00 0.00 C ATOM 449 OH TYR A 31 -25.035 8.614 8.800 1.00 0.00 O ATOM 0 H TYR A 31 -20.324 8.392 3.381 1.00 0.00 H new ATOM 0 HA TYR A 31 -19.774 9.491 6.052 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -20.658 6.860 4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -19.713 6.822 6.387 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -22.490 9.013 5.096 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -21.043 6.575 8.277 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -24.506 9.521 6.401 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -23.062 7.079 9.582 1.00 0.00 H new ATOM 0 HH TYR A 31 -24.991 8.152 9.663 1.00 0.00 H new ATOM 459 N GLN A 32 -17.754 7.423 4.428 1.00 0.00 N ATOM 460 CA GLN A 32 -16.357 7.037 4.271 1.00 0.00 C ATOM 461 C GLN A 32 -15.555 8.153 3.608 1.00 0.00 C ATOM 462 O GLN A 32 -14.564 8.631 4.160 1.00 0.00 O ATOM 463 CB GLN A 32 -16.249 5.755 3.443 1.00 0.00 C ATOM 464 CG GLN A 32 -16.515 4.490 4.243 1.00 0.00 C ATOM 465 CD GLN A 32 -15.280 3.983 4.960 1.00 0.00 C ATOM 466 OE1 GLN A 32 -14.600 4.736 5.658 1.00 0.00 O ATOM 467 NE2 GLN A 32 -14.983 2.700 4.793 1.00 0.00 N ATOM 0 H GLN A 32 -18.406 6.893 3.849 1.00 0.00 H new ATOM 0 HA GLN A 32 -15.943 6.856 5.263 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -16.956 5.807 2.615 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -15.251 5.697 3.008 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -17.300 4.685 4.973 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -16.887 3.713 3.575 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -15.574 2.112 4.206 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -14.164 2.302 5.252 1.00 0.00 H new ATOM 476 N HIS A 33 -15.991 8.563 2.421 1.00 0.00 N ATOM 477 CA HIS A 33 -15.314 9.623 1.683 1.00 0.00 C ATOM 478 C HIS A 33 -15.723 10.997 2.207 1.00 0.00 C ATOM 479 O HIS A 33 -15.454 12.018 1.574 1.00 0.00 O ATOM 480 CB HIS A 33 -15.632 9.518 0.191 1.00 0.00 C ATOM 481 CG HIS A 33 -15.043 8.307 -0.463 1.00 0.00 C ATOM 482 ND1 HIS A 33 -13.764 8.277 -0.980 1.00 0.00 N ATOM 483 CD2 HIS A 33 -15.564 7.077 -0.682 1.00 0.00 C ATOM 484 CE1 HIS A 33 -13.526 7.082 -1.490 1.00 0.00 C ATOM 485 NE2 HIS A 33 -14.601 6.335 -1.322 1.00 0.00 N ATOM 0 H HIS A 33 -16.810 8.177 1.950 1.00 0.00 H new ATOM 0 HA HIS A 33 -14.240 9.503 1.827 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.714 9.502 0.059 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -15.262 10.410 -0.315 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -16.553 6.741 -0.405 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -12.607 6.769 -1.964 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.701 5.364 -1.619 1.00 0.00 H new ATOM 579 N PHE A 39 -3.430 8.630 -0.605 1.00 0.00 N ATOM 580 CA PHE A 39 -3.047 7.348 -1.184 1.00 0.00 C ATOM 581 C PHE A 39 -2.229 6.526 -0.192 1.00 0.00 C ATOM 582 O PHE A 39 -1.603 7.072 0.716 1.00 0.00 O ATOM 583 CB PHE A 39 -2.244 7.564 -2.468 1.00 0.00 C ATOM 584 CG PHE A 39 -3.095 7.633 -3.704 1.00 0.00 C ATOM 585 CD1 PHE A 39 -4.095 6.699 -3.925 1.00 0.00 C ATOM 586 CD2 PHE A 39 -2.896 8.631 -4.644 1.00 0.00 C ATOM 587 CE1 PHE A 39 -4.881 6.759 -5.060 1.00 0.00 C ATOM 588 CE2 PHE A 39 -3.680 8.697 -5.780 1.00 0.00 C ATOM 589 CZ PHE A 39 -4.672 7.759 -5.990 1.00 0.00 C ATOM 0 HA PHE A 39 -3.958 6.798 -1.421 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.672 8.488 -2.378 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.524 6.753 -2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.262 5.915 -3.201 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.120 9.365 -4.487 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.657 6.025 -5.220 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -3.517 9.482 -6.504 1.00 0.00 H new ATOM 0 HZ PHE A 39 -5.283 7.807 -6.879 1.00 0.00 H new ATOM 599 N SER A 40 -2.240 5.209 -0.373 1.00 0.00 N ATOM 600 CA SER A 40 -1.503 4.310 0.508 1.00 0.00 C ATOM 601 C SER A 40 -0.701 3.295 -0.299 1.00 0.00 C ATOM 602 O SER A 40 -1.081 2.928 -1.411 1.00 0.00 O ATOM 603 CB SER A 40 -2.466 3.584 1.450 1.00 0.00 C ATOM 604 OG SER A 40 -2.732 4.360 2.605 1.00 0.00 O ATOM 0 H SER A 40 -2.751 4.741 -1.121 1.00 0.00 H new ATOM 0 HA SER A 40 -0.809 4.908 1.099 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.399 3.372 0.928 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.039 2.625 1.743 1.00 0.00 H new ATOM 0 HG SER A 40 -3.351 3.875 3.190 1.00 0.00 H new ATOM 610 N CYS A 41 0.413 2.845 0.268 1.00 0.00 N ATOM 611 CA CYS A 41 1.272 1.872 -0.397 1.00 0.00 C ATOM 612 C CYS A 41 0.668 0.473 -0.322 1.00 0.00 C ATOM 613 O CYS A 41 0.339 -0.031 0.752 1.00 0.00 O ATOM 614 CB CYS A 41 2.665 1.874 0.236 1.00 0.00 C ATOM 615 SG CYS A 41 3.986 1.285 -0.872 1.00 0.00 S ATOM 0 H CYS A 41 0.743 3.139 1.187 1.00 0.00 H new ATOM 0 HA CYS A 41 1.357 2.156 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.903 2.887 0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.648 1.248 1.128 1.00 0.00 H new ATOM 0 HG CYS A 41 4.478 2.290 -1.534 1.00 0.00 H new ATOM 620 N PRO A 42 0.521 -0.171 -1.489 1.00 0.00 N ATOM 621 CA PRO A 42 -0.043 -1.521 -1.583 1.00 0.00 C ATOM 622 C PRO A 42 0.890 -2.580 -1.005 1.00 0.00 C ATOM 623 O PRO A 42 0.533 -3.754 -0.918 1.00 0.00 O ATOM 624 CB PRO A 42 -0.219 -1.729 -3.089 1.00 0.00 C ATOM 625 CG PRO A 42 0.786 -0.825 -3.716 1.00 0.00 C ATOM 626 CD PRO A 42 0.892 0.369 -2.807 1.00 0.00 C ATOM 0 HA PRO A 42 -0.968 -1.616 -1.015 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.045 -2.768 -3.368 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.231 -1.478 -3.408 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.750 -1.324 -3.819 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.473 -0.527 -4.717 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.901 0.782 -2.802 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.221 1.170 -3.116 1.00 0.00 H new ATOM 634 N GLU A 43 2.087 -2.156 -0.610 1.00 0.00 N ATOM 635 CA GLU A 43 3.071 -3.069 -0.041 1.00 0.00 C ATOM 636 C GLU A 43 2.740 -3.387 1.415 1.00 0.00 C ATOM 637 O GLU A 43 2.494 -2.498 2.230 1.00 0.00 O ATOM 638 CB GLU A 43 4.474 -2.467 -0.136 1.00 0.00 C ATOM 639 CG GLU A 43 4.943 -2.238 -1.563 1.00 0.00 C ATOM 640 CD GLU A 43 5.591 -3.468 -2.168 1.00 0.00 C ATOM 641 OE1 GLU A 43 4.927 -4.525 -2.219 1.00 0.00 O ATOM 642 OE2 GLU A 43 6.762 -3.374 -2.591 1.00 0.00 O ATOM 0 H GLU A 43 2.398 -1.187 -0.674 1.00 0.00 H new ATOM 0 HA GLU A 43 3.042 -3.996 -0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.490 -1.518 0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.179 -3.129 0.367 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.093 -1.940 -2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.654 -1.412 -1.580 1.00 0.00 H new ATOM 649 N PRO A 44 2.732 -4.686 1.749 1.00 0.00 N ATOM 650 CA PRO A 44 2.432 -5.153 3.106 1.00 0.00 C ATOM 651 C PRO A 44 3.538 -4.804 4.096 1.00 0.00 C ATOM 652 O PRO A 44 3.279 -4.234 5.156 1.00 0.00 O ATOM 653 CB PRO A 44 2.320 -6.670 2.943 1.00 0.00 C ATOM 654 CG PRO A 44 3.147 -6.985 1.744 1.00 0.00 C ATOM 655 CD PRO A 44 3.015 -5.800 0.828 1.00 0.00 C ATOM 0 HA PRO A 44 1.533 -4.687 3.508 1.00 0.00 H new ATOM 0 HB2 PRO A 44 2.689 -7.191 3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 44 1.284 -6.977 2.801 1.00 0.00 H new ATOM 0 HG2 PRO A 44 4.188 -7.151 2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 44 2.798 -7.896 1.257 1.00 0.00 H new ATOM 0 HD2 PRO A 44 3.929 -5.628 0.259 1.00 0.00 H new ATOM 0 HD3 PRO A 44 2.211 -5.938 0.106 1.00 0.00 H new ATOM 663 N ALA A 45 4.772 -5.149 3.743 1.00 0.00 N ATOM 664 CA ALA A 45 5.918 -4.869 4.600 1.00 0.00 C ATOM 665 C ALA A 45 6.096 -3.369 4.808 1.00 0.00 C ATOM 666 O ALA A 45 6.279 -2.905 5.933 1.00 0.00 O ATOM 667 CB ALA A 45 7.181 -5.476 4.007 1.00 0.00 C ATOM 0 H ALA A 45 5.004 -5.623 2.870 1.00 0.00 H new ATOM 0 HA ALA A 45 5.732 -5.323 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.029 -5.259 4.657 1.00 0.00 H new ATOM 0 HB2 ALA A 45 7.059 -6.555 3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.362 -5.049 3.021 1.00 0.00 H new ATOM 673 N CYS A 46 6.041 -2.615 3.715 1.00 0.00 N ATOM 674 CA CYS A 46 6.197 -1.167 3.776 1.00 0.00 C ATOM 675 C CYS A 46 4.918 -0.502 4.276 1.00 0.00 C ATOM 676 O CYS A 46 4.933 0.236 5.260 1.00 0.00 O ATOM 677 CB CYS A 46 6.567 -0.614 2.398 1.00 0.00 C ATOM 678 SG CYS A 46 6.124 1.136 2.156 1.00 0.00 S ATOM 0 H CYS A 46 5.889 -2.983 2.776 1.00 0.00 H new ATOM 0 HA CYS A 46 7.000 -0.943 4.478 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.640 -0.730 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.072 -1.212 1.633 1.00 0.00 H new ATOM 0 HG CYS A 46 5.389 1.254 1.090 1.00 0.00 H new ATOM 683 N GLY A 47 3.811 -0.771 3.590 1.00 0.00 N ATOM 684 CA GLY A 47 2.538 -0.193 3.979 1.00 0.00 C ATOM 685 C GLY A 47 2.683 1.217 4.517 1.00 0.00 C ATOM 686 O GLY A 47 2.222 1.521 5.617 1.00 0.00 O ATOM 0 H GLY A 47 3.773 -1.379 2.772 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.869 -0.184 3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.073 -0.822 4.738 1.00 0.00 H new ATOM 690 N LYS A 48 3.326 2.082 3.739 1.00 0.00 N ATOM 691 CA LYS A 48 3.531 3.468 4.142 1.00 0.00 C ATOM 692 C LYS A 48 2.385 4.351 3.659 1.00 0.00 C ATOM 693 O LYS A 48 1.567 3.930 2.841 1.00 0.00 O ATOM 694 CB LYS A 48 4.859 3.990 3.589 1.00 0.00 C ATOM 695 CG LYS A 48 5.400 5.194 4.341 1.00 0.00 C ATOM 696 CD LYS A 48 6.911 5.299 4.214 1.00 0.00 C ATOM 697 CE LYS A 48 7.399 6.707 4.515 1.00 0.00 C ATOM 698 NZ LYS A 48 8.786 6.931 4.022 1.00 0.00 N ATOM 0 H LYS A 48 3.714 1.847 2.825 1.00 0.00 H new ATOM 0 HA LYS A 48 3.559 3.503 5.231 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.597 3.189 3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.727 4.257 2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.938 6.103 3.955 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.127 5.119 5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.384 4.595 4.898 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.213 5.016 3.206 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.728 7.431 4.052 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.363 6.882 5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 9.082 7.902 4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.431 6.258 4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 8.815 6.790 2.992 1.00 0.00 H new ATOM 712 N SER A 49 2.332 5.577 4.170 1.00 0.00 N ATOM 713 CA SER A 49 1.285 6.518 3.792 1.00 0.00 C ATOM 714 C SER A 49 1.885 7.847 3.343 1.00 0.00 C ATOM 715 O SER A 49 3.024 8.172 3.677 1.00 0.00 O ATOM 716 CB SER A 49 0.329 6.748 4.964 1.00 0.00 C ATOM 717 OG SER A 49 0.975 7.433 6.023 1.00 0.00 O ATOM 0 H SER A 49 3.002 5.942 4.847 1.00 0.00 H new ATOM 0 HA SER A 49 0.730 6.089 2.958 1.00 0.00 H new ATOM 0 HB2 SER A 49 -0.533 7.324 4.627 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.048 5.790 5.323 1.00 0.00 H new ATOM 0 HG SER A 49 0.342 7.569 6.759 1.00 0.00 H new ATOM 723 N PHE A 50 1.109 8.612 2.582 1.00 0.00 N ATOM 724 CA PHE A 50 1.562 9.906 2.085 1.00 0.00 C ATOM 725 C PHE A 50 0.377 10.818 1.781 1.00 0.00 C ATOM 726 O PHE A 50 -0.473 10.493 0.953 1.00 0.00 O ATOM 727 CB PHE A 50 2.415 9.723 0.828 1.00 0.00 C ATOM 728 CG PHE A 50 3.447 8.639 0.957 1.00 0.00 C ATOM 729 CD1 PHE A 50 3.084 7.305 0.875 1.00 0.00 C ATOM 730 CD2 PHE A 50 4.781 8.956 1.159 1.00 0.00 C ATOM 731 CE1 PHE A 50 4.031 6.305 0.993 1.00 0.00 C ATOM 732 CE2 PHE A 50 5.733 7.960 1.277 1.00 0.00 C ATOM 733 CZ PHE A 50 5.357 6.634 1.195 1.00 0.00 C ATOM 0 H PHE A 50 0.163 8.358 2.296 1.00 0.00 H new ATOM 0 HA PHE A 50 2.167 10.374 2.862 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.762 9.494 -0.014 1.00 0.00 H new ATOM 0 HB3 PHE A 50 2.915 10.664 0.597 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.048 7.043 0.717 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.080 9.992 1.225 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.735 5.269 0.927 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.770 8.219 1.433 1.00 0.00 H new ATOM 0 HZ PHE A 50 6.099 5.855 1.289 1.00 0.00 H new ATOM 743 N ASN A 51 0.328 11.960 2.458 1.00 0.00 N ATOM 744 CA ASN A 51 -0.753 12.919 2.261 1.00 0.00 C ATOM 745 C ASN A 51 -0.753 13.455 0.833 1.00 0.00 C ATOM 746 O ASN A 51 -1.804 13.574 0.203 1.00 0.00 O ATOM 747 CB ASN A 51 -0.621 14.078 3.252 1.00 0.00 C ATOM 748 CG ASN A 51 -1.201 13.744 4.613 1.00 0.00 C ATOM 749 OD1 ASN A 51 -0.497 13.765 5.622 1.00 0.00 O ATOM 750 ND2 ASN A 51 -2.492 13.433 4.646 1.00 0.00 N ATOM 0 H ASN A 51 1.024 12.244 3.148 1.00 0.00 H new ATOM 0 HA ASN A 51 -1.698 12.404 2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 51 0.431 14.340 3.363 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -1.127 14.956 2.850 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.938 13.199 5.533 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -3.038 13.428 3.784 1.00 0.00 H new ATOM 757 N PHE A 52 0.434 13.775 0.327 1.00 0.00 N ATOM 758 CA PHE A 52 0.572 14.298 -1.027 1.00 0.00 C ATOM 759 C PHE A 52 0.558 13.167 -2.051 1.00 0.00 C ATOM 760 O PHE A 52 0.902 12.027 -1.739 1.00 0.00 O ATOM 761 CB PHE A 52 1.867 15.103 -1.157 1.00 0.00 C ATOM 762 CG PHE A 52 2.187 15.924 0.060 1.00 0.00 C ATOM 763 CD1 PHE A 52 1.462 17.069 0.349 1.00 0.00 C ATOM 764 CD2 PHE A 52 3.212 15.551 0.913 1.00 0.00 C ATOM 765 CE1 PHE A 52 1.754 17.827 1.467 1.00 0.00 C ATOM 766 CE2 PHE A 52 3.508 16.304 2.034 1.00 0.00 C ATOM 767 CZ PHE A 52 2.778 17.444 2.310 1.00 0.00 C ATOM 0 H PHE A 52 1.314 13.681 0.835 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.276 14.954 -1.224 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.693 14.419 -1.351 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.790 15.763 -2.021 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.660 17.372 -0.307 1.00 0.00 H new ATOM 0 HD2 PHE A 52 3.787 14.662 0.700 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.182 18.718 1.681 1.00 0.00 H new ATOM 0 HE2 PHE A 52 4.309 16.002 2.693 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.008 18.035 3.184 1.00 0.00 H new ATOM 777 N LYS A 53 0.157 13.490 -3.276 1.00 0.00 N ATOM 778 CA LYS A 53 0.097 12.504 -4.348 1.00 0.00 C ATOM 779 C LYS A 53 1.440 12.398 -5.065 1.00 0.00 C ATOM 780 O LYS A 53 1.844 11.317 -5.492 1.00 0.00 O ATOM 781 CB LYS A 53 -1.000 12.873 -5.348 1.00 0.00 C ATOM 782 CG LYS A 53 -2.350 13.133 -4.702 1.00 0.00 C ATOM 783 CD LYS A 53 -3.044 11.837 -4.320 1.00 0.00 C ATOM 784 CE LYS A 53 -4.282 12.096 -3.474 1.00 0.00 C ATOM 785 NZ LYS A 53 -4.697 10.885 -2.713 1.00 0.00 N ATOM 0 H LYS A 53 -0.132 14.429 -3.551 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.136 11.536 -3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.693 13.762 -5.899 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -1.104 12.067 -6.075 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.216 13.751 -3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.981 13.696 -5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.326 11.294 -5.222 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.352 11.201 -3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -4.083 12.911 -2.779 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -5.101 12.419 -4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.730 10.780 -2.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.243 10.044 -3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.408 10.984 -1.719 1.00 0.00 H new ATOM 799 N LYS A 54 2.127 13.528 -5.193 1.00 0.00 N ATOM 800 CA LYS A 54 3.426 13.563 -5.855 1.00 0.00 C ATOM 801 C LYS A 54 4.479 12.835 -5.027 1.00 0.00 C ATOM 802 O LYS A 54 5.381 12.198 -5.572 1.00 0.00 O ATOM 803 CB LYS A 54 3.860 15.011 -6.094 1.00 0.00 C ATOM 804 CG LYS A 54 4.323 15.723 -4.835 1.00 0.00 C ATOM 805 CD LYS A 54 5.818 15.559 -4.618 1.00 0.00 C ATOM 806 CE LYS A 54 6.618 16.457 -5.549 1.00 0.00 C ATOM 807 NZ LYS A 54 6.639 17.868 -5.074 1.00 0.00 N ATOM 0 H LYS A 54 1.806 14.432 -4.847 1.00 0.00 H new ATOM 0 HA LYS A 54 3.331 13.055 -6.815 1.00 0.00 H new ATOM 0 HB2 LYS A 54 4.668 15.023 -6.826 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.027 15.564 -6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.079 16.783 -4.905 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.784 15.328 -3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.064 15.795 -3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.099 14.519 -4.784 1.00 0.00 H new ATOM 0 HE2 LYS A 54 7.639 16.084 -5.625 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.189 16.417 -6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 7.208 18.445 -5.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.668 18.238 -5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 7.056 17.908 -4.122 1.00 0.00 H new ATOM 821 N HIS A 55 4.359 12.932 -3.707 1.00 0.00 N ATOM 822 CA HIS A 55 5.300 12.281 -2.803 1.00 0.00 C ATOM 823 C HIS A 55 5.113 10.767 -2.823 1.00 0.00 C ATOM 824 O HIS A 55 6.030 10.013 -2.494 1.00 0.00 O ATOM 825 CB HIS A 55 5.122 12.810 -1.379 1.00 0.00 C ATOM 826 CG HIS A 55 6.384 12.792 -0.572 1.00 0.00 C ATOM 827 ND1 HIS A 55 6.442 12.321 0.723 1.00 0.00 N ATOM 828 CD2 HIS A 55 7.640 13.189 -0.883 1.00 0.00 C ATOM 829 CE1 HIS A 55 7.679 12.431 1.174 1.00 0.00 C ATOM 830 NE2 HIS A 55 8.426 12.954 0.218 1.00 0.00 N ATOM 0 H HIS A 55 3.619 13.455 -3.239 1.00 0.00 H new ATOM 0 HA HIS A 55 6.310 12.510 -3.143 1.00 0.00 H new ATOM 0 HB2 HIS A 55 4.744 13.831 -1.424 1.00 0.00 H new ATOM 0 HB3 HIS A 55 4.366 12.212 -0.870 1.00 0.00 H new ATOM 0 HD2 HIS A 55 7.964 13.612 -1.822 1.00 0.00 H new ATOM 0 HE1 HIS A 55 8.021 12.142 2.157 1.00 0.00 H new ATOM 0 HE2 HIS A 55 9.424 13.151 0.287 1.00 0.00 H new ATOM 838 N LEU A 56 3.920 10.328 -3.209 1.00 0.00 N ATOM 839 CA LEU A 56 3.612 8.903 -3.271 1.00 0.00 C ATOM 840 C LEU A 56 4.134 8.289 -4.566 1.00 0.00 C ATOM 841 O LEU A 56 4.782 7.243 -4.552 1.00 0.00 O ATOM 842 CB LEU A 56 2.102 8.683 -3.160 1.00 0.00 C ATOM 843 CG LEU A 56 1.632 7.228 -3.194 1.00 0.00 C ATOM 844 CD1 LEU A 56 1.439 6.762 -4.628 1.00 0.00 C ATOM 845 CD2 LEU A 56 2.624 6.331 -2.468 1.00 0.00 C ATOM 0 H LEU A 56 3.150 10.938 -3.484 1.00 0.00 H new ATOM 0 HA LEU A 56 4.107 8.412 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.757 9.134 -2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.616 9.220 -3.974 1.00 0.00 H new ATOM 0 HG LEU A 56 0.672 7.164 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 56 1.105 5.725 -4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 56 0.690 7.386 -5.116 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.384 6.841 -5.166 1.00 0.00 H new ATOM 0 HD21 LEU A 56 2.274 5.299 -2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.598 6.400 -2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.711 6.651 -1.430 1.00 0.00 H new ATOM 857 N LYS A 57 3.849 8.948 -5.684 1.00 0.00 N ATOM 858 CA LYS A 57 4.292 8.470 -6.988 1.00 0.00 C ATOM 859 C LYS A 57 5.793 8.202 -6.988 1.00 0.00 C ATOM 860 O LYS A 57 6.246 7.156 -7.453 1.00 0.00 O ATOM 861 CB LYS A 57 3.945 9.492 -8.073 1.00 0.00 C ATOM 862 CG LYS A 57 4.150 8.972 -9.486 1.00 0.00 C ATOM 863 CD LYS A 57 4.366 10.108 -10.472 1.00 0.00 C ATOM 864 CE LYS A 57 3.049 10.595 -11.058 1.00 0.00 C ATOM 865 NZ LYS A 57 2.384 11.591 -10.174 1.00 0.00 N ATOM 0 H LYS A 57 3.313 9.815 -5.713 1.00 0.00 H new ATOM 0 HA LYS A 57 3.774 7.534 -7.200 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.905 9.797 -7.954 1.00 0.00 H new ATOM 0 HB3 LYS A 57 4.557 10.383 -7.930 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.010 8.302 -9.507 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.282 8.386 -9.789 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.871 10.935 -9.972 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.022 9.774 -11.276 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.229 11.041 -12.036 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.384 9.745 -11.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.661 12.107 -10.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 1.934 11.100 -9.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.092 12.263 -9.814 1.00 0.00 H new ATOM 879 N GLU A 58 6.560 9.153 -6.463 1.00 0.00 N ATOM 880 CA GLU A 58 8.010 9.018 -6.403 1.00 0.00 C ATOM 881 C GLU A 58 8.413 7.901 -5.444 1.00 0.00 C ATOM 882 O GLU A 58 9.561 7.455 -5.440 1.00 0.00 O ATOM 883 CB GLU A 58 8.650 10.337 -5.965 1.00 0.00 C ATOM 884 CG GLU A 58 8.629 10.554 -4.461 1.00 0.00 C ATOM 885 CD GLU A 58 9.295 11.852 -4.049 1.00 0.00 C ATOM 886 OE1 GLU A 58 9.116 12.862 -4.762 1.00 0.00 O ATOM 887 OE2 GLU A 58 9.996 11.858 -3.016 1.00 0.00 O ATOM 0 H GLU A 58 6.201 10.025 -6.073 1.00 0.00 H new ATOM 0 HA GLU A 58 8.367 8.763 -7.401 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.683 10.363 -6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.129 11.163 -6.450 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.596 10.553 -4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.132 9.720 -3.970 1.00 0.00 H new ATOM 894 N HIS A 59 7.461 7.455 -4.631 1.00 0.00 N ATOM 895 CA HIS A 59 7.715 6.390 -3.667 1.00 0.00 C ATOM 896 C HIS A 59 7.426 5.023 -4.279 1.00 0.00 C ATOM 897 O HIS A 59 7.912 4.001 -3.795 1.00 0.00 O ATOM 898 CB HIS A 59 6.862 6.593 -2.415 1.00 0.00 C ATOM 899 CG HIS A 59 6.967 5.469 -1.430 1.00 0.00 C ATOM 900 ND1 HIS A 59 8.065 5.281 -0.617 1.00 0.00 N ATOM 901 CD2 HIS A 59 6.103 4.472 -1.129 1.00 0.00 C ATOM 902 CE1 HIS A 59 7.872 4.216 0.140 1.00 0.00 C ATOM 903 NE2 HIS A 59 6.688 3.707 -0.150 1.00 0.00 N ATOM 0 H HIS A 59 6.506 7.814 -4.620 1.00 0.00 H new ATOM 0 HA HIS A 59 8.768 6.428 -3.389 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.161 7.521 -1.928 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.819 6.710 -2.711 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.133 4.308 -1.576 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.565 3.827 0.872 1.00 0.00 H new ATOM 0 HE2 HIS A 59 6.276 2.881 0.283 1.00 0.00 H new ATOM 911 N MET A 60 6.632 5.012 -5.344 1.00 0.00 N ATOM 912 CA MET A 60 6.279 3.770 -6.021 1.00 0.00 C ATOM 913 C MET A 60 7.285 3.446 -7.122 1.00 0.00 C ATOM 914 O MET A 60 7.612 2.282 -7.355 1.00 0.00 O ATOM 915 CB MET A 60 4.872 3.869 -6.614 1.00 0.00 C ATOM 916 CG MET A 60 3.811 4.260 -5.598 1.00 0.00 C ATOM 917 SD MET A 60 2.199 3.539 -5.964 1.00 0.00 S ATOM 918 CE MET A 60 2.394 1.902 -5.263 1.00 0.00 C ATOM 0 H MET A 60 6.221 5.849 -5.757 1.00 0.00 H new ATOM 0 HA MET A 60 6.300 2.966 -5.285 1.00 0.00 H new ATOM 0 HB2 MET A 60 4.878 4.601 -7.422 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.604 2.909 -7.056 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.130 3.942 -4.605 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.721 5.346 -5.572 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.421 1.415 -5.200 1.00 0.00 H new ATOM 0 HE2 MET A 60 3.055 1.311 -5.897 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.824 1.983 -4.265 1.00 0.00 H new ATOM 928 N LYS A 61 7.772 4.482 -7.796 1.00 0.00 N ATOM 929 CA LYS A 61 8.741 4.308 -8.871 1.00 0.00 C ATOM 930 C LYS A 61 9.820 3.306 -8.474 1.00 0.00 C ATOM 931 O LYS A 61 10.468 2.704 -9.332 1.00 0.00 O ATOM 932 CB LYS A 61 9.383 5.651 -9.228 1.00 0.00 C ATOM 933 CG LYS A 61 10.455 6.093 -8.246 1.00 0.00 C ATOM 934 CD LYS A 61 11.425 7.073 -8.884 1.00 0.00 C ATOM 935 CE LYS A 61 10.817 8.462 -9.003 1.00 0.00 C ATOM 936 NZ LYS A 61 11.097 9.295 -7.801 1.00 0.00 N ATOM 0 H LYS A 61 7.511 5.452 -7.617 1.00 0.00 H new ATOM 0 HA LYS A 61 8.214 3.921 -9.743 1.00 0.00 H new ATOM 0 HB2 LYS A 61 9.821 5.582 -10.224 1.00 0.00 H new ATOM 0 HB3 LYS A 61 8.607 6.415 -9.273 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.986 6.557 -7.378 1.00 0.00 H new ATOM 0 HG3 LYS A 61 11.001 5.221 -7.885 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.337 7.124 -8.289 1.00 0.00 H new ATOM 0 HD3 LYS A 61 11.709 6.713 -9.873 1.00 0.00 H new ATOM 0 HE2 LYS A 61 11.214 8.958 -9.889 1.00 0.00 H new ATOM 0 HE3 LYS A 61 9.739 8.376 -9.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.666 10.234 -7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 10.696 8.835 -6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 12.125 9.399 -7.682 1.00 0.00 H new ATOM 950 N LEU A 62 10.007 3.130 -7.171 1.00 0.00 N ATOM 951 CA LEU A 62 11.007 2.199 -6.660 1.00 0.00 C ATOM 952 C LEU A 62 10.372 0.859 -6.305 1.00 0.00 C ATOM 953 O LEU A 62 11.027 -0.183 -6.352 1.00 0.00 O ATOM 954 CB LEU A 62 11.702 2.789 -5.432 1.00 0.00 C ATOM 955 CG LEU A 62 10.813 3.584 -4.475 1.00 0.00 C ATOM 956 CD1 LEU A 62 11.362 3.518 -3.058 1.00 0.00 C ATOM 957 CD2 LEU A 62 10.693 5.030 -4.936 1.00 0.00 C ATOM 0 H LEU A 62 9.479 3.620 -6.449 1.00 0.00 H new ATOM 0 HA LEU A 62 11.747 2.033 -7.443 1.00 0.00 H new ATOM 0 HB2 LEU A 62 12.164 1.974 -4.875 1.00 0.00 H new ATOM 0 HB3 LEU A 62 12.508 3.439 -5.773 1.00 0.00 H new ATOM 0 HG LEU A 62 9.818 3.139 -4.478 1.00 0.00 H new ATOM 0 HD11 LEU A 62 10.717 4.089 -2.391 1.00 0.00 H new ATOM 0 HD12 LEU A 62 11.396 2.479 -2.729 1.00 0.00 H new ATOM 0 HD13 LEU A 62 12.368 3.938 -3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 62 10.057 5.581 -4.243 1.00 0.00 H new ATOM 0 HD22 LEU A 62 11.682 5.487 -4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 62 10.254 5.059 -5.933 1.00 0.00 H new ATOM 969 N HIS A 63 9.091 0.893 -5.950 1.00 0.00 N ATOM 970 CA HIS A 63 8.366 -0.320 -5.588 1.00 0.00 C ATOM 971 C HIS A 63 8.022 -1.137 -6.830 1.00 0.00 C ATOM 972 O HIS A 63 8.221 -2.352 -6.861 1.00 0.00 O ATOM 973 CB HIS A 63 7.089 0.032 -4.825 1.00 0.00 C ATOM 974 CG HIS A 63 7.295 0.182 -3.349 1.00 0.00 C ATOM 975 ND1 HIS A 63 7.779 -0.833 -2.551 1.00 0.00 N ATOM 976 CD2 HIS A 63 7.082 1.236 -2.528 1.00 0.00 C ATOM 977 CE1 HIS A 63 7.852 -0.410 -1.301 1.00 0.00 C ATOM 978 NE2 HIS A 63 7.436 0.843 -1.260 1.00 0.00 N ATOM 0 H HIS A 63 8.534 1.747 -5.905 1.00 0.00 H new ATOM 0 HA HIS A 63 9.010 -0.921 -4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 63 6.682 0.962 -5.223 1.00 0.00 H new ATOM 0 HB3 HIS A 63 6.344 -0.744 -5.003 1.00 0.00 H new ATOM 0 HD1 HIS A 63 8.040 -1.764 -2.875 1.00 0.00 H new ATOM 0 HD2 HIS A 63 6.704 2.206 -2.816 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.194 -0.990 -0.457 1.00 0.00 H new ATOM 0 HE2 HIS A 63 7.386 1.424 -0.423 1.00 0.00 H new