USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 44 ASN : amide:sc= 0.346 K(o=1.3,f=-2.7) USER MOD Set 1.2: A 47 LYS NZ :NH3+ 170:sc= 0.975 (180deg=0) USER MOD Set 2.1: A 43 SER OG : rot -82:sc= 0.0264 USER MOD Set 2.2: A 45 SER OG : rot 180:sc= 0.0279 USER MOD Set 3.1: A 16 ASN : amide:sc= 1.5 K(o=1,f=-3.7!) USER MOD Set 3.2: A 22 SER OG : rot -173:sc= -0.478 USER MOD Single : A 4 THR OG1 : rot -21:sc= 0.246 USER MOD Single : A 7 GLN : amide:sc= -0.61 X(o=-0.61,f=-1) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= 0.451 (180deg=0.369) USER MOD Single : A 14 TYR OH : rot 4:sc= 1.32 USER MOD Single : A 21 SER OG : rot -148:sc= 0.212 USER MOD Single : A 24 TYR OH : rot 30:sc= -0.0298 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -0.524 0.458 -7.944 1.00 25.00 N ATOM 36 CA THR A 4 -1.305 0.769 -9.149 1.00 25.00 C ATOM 37 C THR A 4 -1.526 2.279 -9.295 1.00 25.00 C ATOM 38 O THR A 4 -2.174 2.741 -10.227 1.00 25.00 O ATOM 39 CB THR A 4 -2.680 0.079 -9.080 1.00 25.00 C ATOM 40 OG1 THR A 4 -3.277 0.371 -7.813 1.00 25.00 O ATOM 41 CG2 THR A 4 -2.533 -1.428 -9.194 1.00 25.00 C ATOM 0 HA THR A 4 -0.741 0.406 -10.008 1.00 25.00 H new ATOM 0 HB THR A 4 -3.295 0.445 -9.902 1.00 25.00 H new ATOM 0 HG1 THR A 4 -2.580 0.627 -7.174 1.00 25.00 H new ATOM 0 HG21 THR A 4 -3.517 -1.894 -9.143 1.00 25.00 H new ATOM 0 HG22 THR A 4 -2.063 -1.677 -10.145 1.00 25.00 H new ATOM 0 HG23 THR A 4 -1.914 -1.796 -8.376 1.00 25.00 H new ATOM 49 N PHE A 5 -0.962 3.034 -8.366 1.00 25.00 N ATOM 50 CA PHE A 5 -1.121 4.484 -8.316 1.00 25.00 C ATOM 51 C PHE A 5 -0.676 5.202 -9.598 1.00 25.00 C ATOM 52 O PHE A 5 -1.392 6.058 -10.093 1.00 25.00 O ATOM 53 CB PHE A 5 -0.334 4.995 -7.120 1.00 25.00 C ATOM 54 CG PHE A 5 -0.559 6.447 -6.813 1.00 25.00 C ATOM 55 CD1 PHE A 5 0.346 7.416 -7.278 1.00 25.00 C ATOM 56 CD2 PHE A 5 -1.654 6.850 -6.021 1.00 25.00 C ATOM 57 CE1 PHE A 5 0.194 8.782 -6.933 1.00 25.00 C ATOM 58 CE2 PHE A 5 -1.834 8.209 -5.682 1.00 25.00 C ATOM 59 CZ PHE A 5 -0.899 9.182 -6.140 1.00 25.00 C ATOM 0 H PHE A 5 -0.377 2.659 -7.620 1.00 25.00 H new ATOM 0 HA PHE A 5 -2.184 4.704 -8.220 1.00 25.00 H new ATOM 0 HB2 PHE A 5 -0.601 4.404 -6.244 1.00 25.00 H new ATOM 0 HB3 PHE A 5 0.729 4.834 -7.302 1.00 25.00 H new ATOM 0 HD1 PHE A 5 1.170 7.115 -7.908 1.00 25.00 H new ATOM 0 HD2 PHE A 5 -2.361 6.113 -5.671 1.00 25.00 H new ATOM 0 HE1 PHE A 5 0.912 9.512 -7.276 1.00 25.00 H new ATOM 0 HE2 PHE A 5 -2.677 8.510 -5.078 1.00 25.00 H new ATOM 0 HZ PHE A 5 -1.028 10.222 -5.880 1.00 25.00 H new ATOM 69 N CYS A 6 0.475 4.823 -10.144 1.00 25.00 N ATOM 70 CA CYS A 6 0.973 5.437 -11.387 1.00 25.00 C ATOM 71 C CYS A 6 0.711 4.551 -12.607 1.00 25.00 C ATOM 72 O CYS A 6 1.083 4.889 -13.718 1.00 25.00 O ATOM 73 CB CYS A 6 2.472 5.715 -11.292 1.00 25.00 C ATOM 74 SG CYS A 6 2.874 7.241 -10.380 1.00 25.00 S ATOM 0 H CYS A 6 1.082 4.101 -9.756 1.00 25.00 H new ATOM 0 HA CYS A 6 0.430 6.374 -11.512 1.00 25.00 H new ATOM 0 HB2 CYS A 6 2.959 4.871 -10.804 1.00 25.00 H new ATOM 0 HB3 CYS A 6 2.885 5.784 -12.298 1.00 25.00 H new ATOM 79 N GLN A 7 0.073 3.410 -12.414 1.00 25.00 N ATOM 80 CA GLN A 7 -0.220 2.536 -13.515 1.00 25.00 C ATOM 81 C GLN A 7 -1.402 3.133 -14.277 1.00 25.00 C ATOM 82 O GLN A 7 -2.361 3.611 -13.671 1.00 25.00 O ATOM 83 CB GLN A 7 -0.542 1.177 -12.961 1.00 25.00 C ATOM 84 CG GLN A 7 0.698 0.431 -12.438 1.00 25.00 C ATOM 85 CD GLN A 7 0.375 -0.966 -11.942 1.00 25.00 C ATOM 86 OE1 GLN A 7 -0.462 -1.654 -12.488 1.00 25.00 O ATOM 87 NE2 GLN A 7 1.032 -1.374 -10.888 1.00 25.00 N ATOM 0 H GLN A 7 -0.247 3.076 -11.505 1.00 25.00 H new ATOM 0 HA GLN A 7 0.622 2.434 -14.199 1.00 25.00 H new ATOM 0 HB2 GLN A 7 -1.264 1.283 -12.151 1.00 25.00 H new ATOM 0 HB3 GLN A 7 -1.019 0.578 -13.737 1.00 25.00 H new ATOM 0 HG2 GLN A 7 1.441 0.367 -13.233 1.00 25.00 H new ATOM 0 HG3 GLN A 7 1.147 1.005 -11.628 1.00 25.00 H new ATOM 0 HE21 GLN A 7 1.729 -0.768 -10.455 1.00 25.00 H new ATOM 0 HE22 GLN A 7 0.848 -2.298 -10.498 1.00 25.00 H new ATOM 96 N GLY A 8 -1.300 3.164 -15.599 1.00 25.00 N ATOM 97 CA GLY A 8 -2.341 3.769 -16.417 1.00 25.00 C ATOM 98 C GLY A 8 -2.234 5.279 -16.467 1.00 25.00 C ATOM 99 O GLY A 8 -3.173 5.958 -16.875 1.00 25.00 O ATOM 0 H GLY A 8 -0.514 2.781 -16.124 1.00 25.00 H new ATOM 0 HA2 GLY A 8 -2.281 3.370 -17.430 1.00 25.00 H new ATOM 0 HA3 GLY A 8 -3.318 3.490 -16.022 1.00 25.00 H new ATOM 103 N LYS A 9 -1.102 5.820 -16.029 1.00 25.00 N ATOM 104 CA LYS A 9 -0.880 7.266 -16.033 1.00 25.00 C ATOM 105 C LYS A 9 0.300 7.551 -16.924 1.00 25.00 C ATOM 106 O LYS A 9 1.157 6.695 -17.117 1.00 25.00 O ATOM 107 CB LYS A 9 -0.601 7.805 -14.633 1.00 25.00 C ATOM 108 CG LYS A 9 -1.857 8.135 -13.875 1.00 25.00 C ATOM 109 CD LYS A 9 -2.410 6.894 -13.242 1.00 25.00 C ATOM 110 CE LYS A 9 -3.542 7.165 -12.292 1.00 25.00 C ATOM 111 NZ LYS A 9 -3.906 5.863 -11.648 1.00 25.00 N ATOM 0 H LYS A 9 -0.319 5.278 -15.664 1.00 25.00 H new ATOM 0 HA LYS A 9 -1.781 7.759 -16.396 1.00 25.00 H new ATOM 0 HB2 LYS A 9 -0.027 7.067 -14.072 1.00 25.00 H new ATOM 0 HB3 LYS A 9 0.017 8.699 -14.709 1.00 25.00 H new ATOM 0 HG2 LYS A 9 -1.645 8.881 -13.109 1.00 25.00 H new ATOM 0 HG3 LYS A 9 -2.595 8.570 -14.549 1.00 25.00 H new ATOM 0 HD2 LYS A 9 -2.755 6.218 -14.025 1.00 25.00 H new ATOM 0 HD3 LYS A 9 -1.611 6.380 -12.707 1.00 25.00 H new ATOM 0 HE2 LYS A 9 -3.245 7.896 -11.540 1.00 25.00 H new ATOM 0 HE3 LYS A 9 -4.397 7.583 -12.823 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 -4.809 5.966 -11.142 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 -4.001 5.129 -12.379 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 -3.162 5.588 -10.976 1.00 25.00 H new ATOM 125 N ALA A 10 0.336 8.766 -17.439 1.00 25.00 N ATOM 126 CA ALA A 10 1.464 9.222 -18.230 1.00 25.00 C ATOM 127 C ALA A 10 2.549 9.586 -17.224 1.00 25.00 C ATOM 128 O ALA A 10 2.240 9.915 -16.076 1.00 25.00 O ATOM 129 CB ALA A 10 1.075 10.441 -19.082 1.00 25.00 C ATOM 0 H ALA A 10 -0.405 9.457 -17.323 1.00 25.00 H new ATOM 0 HA ALA A 10 1.804 8.455 -18.926 1.00 25.00 H new ATOM 0 HB1 ALA A 10 1.936 10.766 -19.667 1.00 25.00 H new ATOM 0 HB2 ALA A 10 0.261 10.170 -19.754 1.00 25.00 H new ATOM 0 HB3 ALA A 10 0.752 11.253 -18.430 1.00 25.00 H new ATOM 135 N ASP A 11 3.799 9.559 -17.649 1.00 25.00 N ATOM 136 CA ASP A 11 4.888 9.986 -16.782 1.00 25.00 C ATOM 137 C ASP A 11 4.781 11.500 -16.614 1.00 25.00 C ATOM 138 O ASP A 11 4.303 12.200 -17.506 1.00 25.00 O ATOM 139 CB ASP A 11 6.255 9.608 -17.369 1.00 25.00 C ATOM 140 CG ASP A 11 6.617 8.144 -17.129 1.00 25.00 C ATOM 141 OD1 ASP A 11 7.683 7.721 -17.627 1.00 25.00 O ATOM 142 OD2 ASP A 11 5.892 7.423 -16.394 1.00 25.00 O ATOM 0 H ASP A 11 4.086 9.250 -18.578 1.00 25.00 H new ATOM 0 HA ASP A 11 4.807 9.484 -15.818 1.00 25.00 H new ATOM 0 HB2 ASP A 11 6.252 9.806 -18.441 1.00 25.00 H new ATOM 0 HB3 ASP A 11 7.023 10.244 -16.929 1.00 25.00 H new ATOM 147 N GLY A 12 5.198 11.999 -15.457 1.00 25.00 N ATOM 148 CA GLY A 12 5.075 13.416 -15.145 1.00 25.00 C ATOM 149 C GLY A 12 4.733 13.597 -13.682 1.00 25.00 C ATOM 150 O GLY A 12 4.724 12.614 -12.929 1.00 25.00 O ATOM 0 H GLY A 12 5.625 11.441 -14.718 1.00 25.00 H new ATOM 0 HA2 GLY A 12 6.009 13.930 -15.375 1.00 25.00 H new ATOM 0 HA3 GLY A 12 4.302 13.868 -15.766 1.00 25.00 H new ATOM 154 N LEU A 13 4.454 14.822 -13.264 1.00 25.00 N ATOM 155 CA LEU A 13 4.128 15.088 -11.861 1.00 25.00 C ATOM 156 C LEU A 13 2.616 15.124 -11.660 1.00 25.00 C ATOM 157 O LEU A 13 1.862 15.438 -12.577 1.00 25.00 O ATOM 158 CB LEU A 13 4.717 16.426 -11.393 1.00 25.00 C ATOM 159 CG LEU A 13 6.241 16.622 -11.484 1.00 25.00 C ATOM 160 CD1 LEU A 13 6.626 17.937 -10.803 1.00 25.00 C ATOM 161 CD2 LEU A 13 6.999 15.482 -10.829 1.00 25.00 C ATOM 0 H LEU A 13 4.445 15.645 -13.866 1.00 25.00 H new ATOM 0 HA LEU A 13 4.563 14.281 -11.272 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.244 17.219 -11.973 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.424 16.573 -10.354 1.00 25.00 H new ATOM 0 HG LEU A 13 6.511 16.644 -12.540 1.00 25.00 H new ATOM 0 HD11 LEU A 13 7.705 18.077 -10.867 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.122 18.766 -11.301 1.00 25.00 H new ATOM 0 HD13 LEU A 13 6.325 17.906 -9.756 1.00 25.00 H new ATOM 0 HD21 LEU A 13 8.071 15.660 -10.916 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.726 15.421 -9.776 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.746 14.545 -11.324 1.00 25.00 H new ATOM 173 N TYR A 14 2.182 14.818 -10.449 1.00 25.00 N ATOM 174 CA TYR A 14 0.763 14.840 -10.098 1.00 25.00 C ATOM 175 C TYR A 14 0.624 15.534 -8.737 1.00 25.00 C ATOM 176 O TYR A 14 1.556 15.505 -7.923 1.00 25.00 O ATOM 177 CB TYR A 14 0.211 13.411 -10.081 1.00 25.00 C ATOM 178 CG TYR A 14 0.123 12.810 -11.467 1.00 25.00 C ATOM 179 CD1 TYR A 14 1.214 12.129 -12.005 1.00 25.00 C ATOM 180 CD2 TYR A 14 -1.043 12.941 -12.249 1.00 25.00 C ATOM 181 CE1 TYR A 14 1.173 11.594 -13.322 1.00 25.00 C ATOM 182 CE2 TYR A 14 -1.096 12.403 -13.566 1.00 25.00 C ATOM 183 CZ TYR A 14 0.018 11.741 -14.088 1.00 25.00 C ATOM 184 OH TYR A 14 -0.024 11.236 -15.365 1.00 25.00 O ATOM 0 H TYR A 14 2.796 14.548 -9.681 1.00 25.00 H new ATOM 0 HA TYR A 14 0.181 15.394 -10.835 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.849 12.785 -9.457 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -0.779 13.412 -9.625 1.00 25.00 H new ATOM 0 HD1 TYR A 14 2.107 12.005 -11.410 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -1.903 13.454 -11.845 1.00 25.00 H new ATOM 0 HE1 TYR A 14 2.031 11.077 -13.726 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -1.993 12.506 -14.159 1.00 25.00 H new ATOM 0 HH TYR A 14 0.811 10.760 -15.556 1.00 25.00 H new ATOM 194 N PRO A 15 -0.515 16.229 -8.500 1.00 25.00 N ATOM 195 CA PRO A 15 -0.602 17.025 -7.267 1.00 25.00 C ATOM 196 C PRO A 15 -0.630 16.229 -5.970 1.00 25.00 C ATOM 197 O PRO A 15 -1.200 15.144 -5.888 1.00 25.00 O ATOM 198 CB PRO A 15 -1.908 17.803 -7.445 1.00 25.00 C ATOM 199 CG PRO A 15 -2.725 16.945 -8.334 1.00 25.00 C ATOM 200 CD PRO A 15 -1.733 16.394 -9.321 1.00 25.00 C ATOM 0 HA PRO A 15 0.293 17.637 -7.154 1.00 25.00 H new ATOM 0 HB2 PRO A 15 -2.404 17.972 -6.489 1.00 25.00 H new ATOM 0 HB3 PRO A 15 -1.731 18.782 -7.890 1.00 25.00 H new ATOM 0 HG2 PRO A 15 -3.218 16.148 -7.777 1.00 25.00 H new ATOM 0 HG3 PRO A 15 -3.508 17.517 -8.832 1.00 25.00 H new ATOM 0 HD2 PRO A 15 -2.067 15.447 -9.745 1.00 25.00 H new ATOM 0 HD3 PRO A 15 -1.570 17.077 -10.155 1.00 25.00 H new ATOM 208 N ASN A 16 0.008 16.806 -4.960 1.00 25.00 N ATOM 209 CA ASN A 16 0.124 16.224 -3.630 1.00 25.00 C ATOM 210 C ASN A 16 -1.126 16.537 -2.794 1.00 25.00 C ATOM 211 O ASN A 16 -1.839 17.493 -3.082 1.00 25.00 O ATOM 212 CB ASN A 16 1.353 16.805 -2.951 1.00 25.00 C ATOM 213 CG ASN A 16 1.198 18.266 -2.648 1.00 25.00 C ATOM 214 OD1 ASN A 16 0.946 19.077 -3.525 1.00 25.00 O ATOM 215 ND2 ASN A 16 1.315 18.599 -1.410 1.00 25.00 N ATOM 0 H ASN A 16 0.469 17.712 -5.045 1.00 25.00 H new ATOM 0 HA ASN A 16 0.217 15.141 -3.716 1.00 25.00 H new ATOM 0 HB2 ASN A 16 1.545 16.262 -2.025 1.00 25.00 H new ATOM 0 HB3 ASN A 16 2.223 16.659 -3.592 1.00 25.00 H new ATOM 0 HD21 ASN A 16 1.196 19.573 -1.130 1.00 25.00 H new ATOM 0 HD22 ASN A 16 1.526 17.889 -0.709 1.00 25.00 H new ATOM 222 N PRO A 17 -1.450 15.695 -1.793 1.00 25.00 N ATOM 223 CA PRO A 17 -2.732 15.887 -1.100 1.00 25.00 C ATOM 224 C PRO A 17 -2.795 16.901 0.061 1.00 25.00 C ATOM 225 O PRO A 17 -3.889 17.318 0.424 1.00 25.00 O ATOM 226 CB PRO A 17 -3.003 14.491 -0.545 1.00 25.00 C ATOM 227 CG PRO A 17 -1.645 13.992 -0.191 1.00 25.00 C ATOM 228 CD PRO A 17 -0.747 14.490 -1.302 1.00 25.00 C ATOM 0 HA PRO A 17 -3.447 16.311 -1.805 1.00 25.00 H new ATOM 0 HB2 PRO A 17 -3.658 14.525 0.325 1.00 25.00 H new ATOM 0 HB3 PRO A 17 -3.486 13.852 -1.284 1.00 25.00 H new ATOM 0 HG2 PRO A 17 -1.324 14.374 0.778 1.00 25.00 H new ATOM 0 HG3 PRO A 17 -1.628 12.904 -0.127 1.00 25.00 H new ATOM 0 HD2 PRO A 17 0.252 14.728 -0.936 1.00 25.00 H new ATOM 0 HD3 PRO A 17 -0.629 13.745 -2.088 1.00 25.00 H new ATOM 236 N ARG A 18 -1.675 17.203 0.723 1.00 25.00 N ATOM 237 CA ARG A 18 -1.722 18.002 1.972 1.00 25.00 C ATOM 238 C ARG A 18 -0.624 19.034 2.162 1.00 25.00 C ATOM 239 O ARG A 18 -0.823 20.053 2.800 1.00 25.00 O ATOM 240 CB ARG A 18 -1.626 17.065 3.179 1.00 25.00 C ATOM 241 CG ARG A 18 -2.775 16.094 3.341 1.00 25.00 C ATOM 242 CD ARG A 18 -2.479 15.143 4.482 1.00 25.00 C ATOM 243 NE ARG A 18 -3.610 14.233 4.733 1.00 25.00 N ATOM 244 CZ ARG A 18 -3.638 13.283 5.664 1.00 25.00 C ATOM 245 NH1 ARG A 18 -4.709 12.551 5.786 1.00 25.00 N ATOM 246 NH2 ARG A 18 -2.634 13.061 6.464 1.00 25.00 N ATOM 0 H ARG A 18 -0.740 16.919 0.432 1.00 25.00 H new ATOM 0 HA ARG A 18 -2.664 18.545 1.890 1.00 25.00 H new ATOM 0 HB2 ARG A 18 -0.700 16.496 3.102 1.00 25.00 H new ATOM 0 HB3 ARG A 18 -1.554 17.670 4.083 1.00 25.00 H new ATOM 0 HG2 ARG A 18 -3.699 16.638 3.538 1.00 25.00 H new ATOM 0 HG3 ARG A 18 -2.925 15.535 2.418 1.00 25.00 H new ATOM 0 HD2 ARG A 18 -1.587 14.561 4.250 1.00 25.00 H new ATOM 0 HD3 ARG A 18 -2.262 15.713 5.385 1.00 25.00 H new ATOM 0 HE ARG A 18 -4.438 14.340 4.146 1.00 25.00 H new ATOM 0 HH11 ARG A 18 -5.509 12.711 5.173 1.00 25.00 H new ATOM 0 HH12 ARG A 18 -4.748 11.818 6.494 1.00 25.00 H new ATOM 0 HH21 ARG A 18 -1.788 13.625 6.389 1.00 25.00 H new ATOM 0 HH22 ARG A 18 -2.694 12.323 7.165 1.00 25.00 H new ATOM 260 N GLU A 19 0.568 18.689 1.718 1.00 25.00 N ATOM 261 CA GLU A 19 1.762 19.490 1.967 1.00 25.00 C ATOM 262 C GLU A 19 1.809 20.721 1.053 1.00 25.00 C ATOM 263 O GLU A 19 0.955 20.889 0.198 1.00 25.00 O ATOM 264 CB GLU A 19 3.008 18.626 1.751 1.00 25.00 C ATOM 265 CG GLU A 19 2.986 17.258 2.473 1.00 25.00 C ATOM 266 CD GLU A 19 2.061 16.218 1.813 1.00 25.00 C ATOM 267 OE1 GLU A 19 1.564 15.331 2.524 1.00 25.00 O ATOM 268 OE2 GLU A 19 1.737 16.368 0.610 1.00 25.00 O ATOM 0 H GLU A 19 0.742 17.845 1.173 1.00 25.00 H new ATOM 0 HA GLU A 19 1.733 19.843 2.998 1.00 25.00 H new ATOM 0 HB2 GLU A 19 3.132 18.454 0.682 1.00 25.00 H new ATOM 0 HB3 GLU A 19 3.882 19.184 2.088 1.00 25.00 H new ATOM 0 HG2 GLU A 19 4.000 16.859 2.505 1.00 25.00 H new ATOM 0 HG3 GLU A 19 2.669 17.408 3.505 1.00 25.00 H new ATOM 275 N ARG A 20 2.811 21.574 1.221 1.00 25.00 N ATOM 276 CA ARG A 20 2.914 22.779 0.392 1.00 25.00 C ATOM 277 C ARG A 20 3.458 22.512 -1.028 1.00 25.00 C ATOM 278 O ARG A 20 2.765 22.706 -2.010 1.00 25.00 O ATOM 279 CB ARG A 20 3.784 23.827 1.108 1.00 25.00 C ATOM 280 CG ARG A 20 3.409 25.292 0.815 1.00 25.00 C ATOM 281 CD ARG A 20 3.438 25.657 -0.672 1.00 25.00 C ATOM 282 NE ARG A 20 3.167 27.089 -0.904 1.00 25.00 N ATOM 283 CZ ARG A 20 4.080 28.052 -0.937 1.00 25.00 C ATOM 284 NH1 ARG A 20 5.358 27.824 -0.747 1.00 25.00 N ATOM 285 NH2 ARG A 20 3.695 29.275 -1.165 1.00 25.00 N ATOM 0 H ARG A 20 3.555 21.462 1.910 1.00 25.00 H new ATOM 0 HA ARG A 20 1.899 23.155 0.259 1.00 25.00 H new ATOM 0 HB2 ARG A 20 3.719 23.659 2.183 1.00 25.00 H new ATOM 0 HB3 ARG A 20 4.824 23.670 0.823 1.00 25.00 H new ATOM 0 HG2 ARG A 20 2.411 25.486 1.207 1.00 25.00 H new ATOM 0 HG3 ARG A 20 4.095 25.946 1.353 1.00 25.00 H new ATOM 0 HD2 ARG A 20 4.413 25.402 -1.087 1.00 25.00 H new ATOM 0 HD3 ARG A 20 2.699 25.059 -1.205 1.00 25.00 H new ATOM 0 HE ARG A 20 2.195 27.362 -1.052 1.00 25.00 H new ATOM 0 HH11 ARG A 20 5.685 26.875 -0.565 1.00 25.00 H new ATOM 0 HH12 ARG A 20 6.024 28.596 -0.781 1.00 25.00 H new ATOM 0 HH21 ARG A 20 2.707 29.479 -1.314 1.00 25.00 H new ATOM 0 HH22 ARG A 20 4.382 30.029 -1.194 1.00 25.00 H new ATOM 299 N SER A 21 4.737 22.161 -1.111 1.00 25.00 N ATOM 300 CA SER A 21 5.427 22.032 -2.410 1.00 25.00 C ATOM 301 C SER A 21 5.857 20.615 -2.775 1.00 25.00 C ATOM 302 O SER A 21 6.699 20.440 -3.643 1.00 25.00 O ATOM 303 CB SER A 21 6.672 22.927 -2.431 1.00 25.00 C ATOM 304 OG SER A 21 6.340 24.276 -2.146 1.00 25.00 O ATOM 0 H SER A 21 5.324 21.959 -0.302 1.00 25.00 H new ATOM 0 HA SER A 21 4.687 22.337 -3.150 1.00 25.00 H new ATOM 0 HB2 SER A 21 7.395 22.566 -1.700 1.00 25.00 H new ATOM 0 HB3 SER A 21 7.150 22.866 -3.409 1.00 25.00 H new ATOM 0 HG SER A 21 6.948 24.872 -2.631 1.00 25.00 H new ATOM 310 N SER A 22 5.318 19.593 -2.121 1.00 25.00 N ATOM 311 CA SER A 22 5.673 18.220 -2.487 1.00 25.00 C ATOM 312 C SER A 22 4.867 17.828 -3.721 1.00 25.00 C ATOM 313 O SER A 22 3.965 18.554 -4.132 1.00 25.00 O ATOM 314 CB SER A 22 5.377 17.248 -1.338 1.00 25.00 C ATOM 315 OG SER A 22 3.992 17.204 -1.083 1.00 25.00 O ATOM 0 H SER A 22 4.651 19.679 -1.354 1.00 25.00 H new ATOM 0 HA SER A 22 6.741 18.168 -2.697 1.00 25.00 H new ATOM 0 HB2 SER A 22 5.739 16.252 -1.592 1.00 25.00 H new ATOM 0 HB3 SER A 22 5.910 17.562 -0.440 1.00 25.00 H new ATOM 0 HG SER A 22 3.824 16.662 -0.284 1.00 25.00 H new ATOM 321 N PHE A 23 5.168 16.677 -4.302 1.00 25.00 N ATOM 322 CA PHE A 23 4.420 16.189 -5.448 1.00 25.00 C ATOM 323 C PHE A 23 4.551 14.678 -5.560 1.00 25.00 C ATOM 324 O PHE A 23 5.403 14.053 -4.908 1.00 25.00 O ATOM 325 CB PHE A 23 4.911 16.857 -6.748 1.00 25.00 C ATOM 326 CG PHE A 23 6.402 16.789 -6.954 1.00 25.00 C ATOM 327 CD1 PHE A 23 7.168 17.948 -6.838 1.00 25.00 C ATOM 328 CD2 PHE A 23 7.041 15.581 -7.297 1.00 25.00 C ATOM 329 CE1 PHE A 23 8.574 17.918 -7.044 1.00 25.00 C ATOM 330 CE2 PHE A 23 8.436 15.542 -7.512 1.00 25.00 C ATOM 331 CZ PHE A 23 9.205 16.706 -7.380 1.00 25.00 C ATOM 0 H PHE A 23 5.925 16.064 -3.998 1.00 25.00 H new ATOM 0 HA PHE A 23 3.371 16.445 -5.302 1.00 25.00 H new ATOM 0 HB2 PHE A 23 4.417 16.383 -7.596 1.00 25.00 H new ATOM 0 HB3 PHE A 23 4.604 17.903 -6.744 1.00 25.00 H new ATOM 0 HD1 PHE A 23 6.686 18.882 -6.588 1.00 25.00 H new ATOM 0 HD2 PHE A 23 6.459 14.677 -7.396 1.00 25.00 H new ATOM 0 HE1 PHE A 23 9.156 18.822 -6.943 1.00 25.00 H new ATOM 0 HE2 PHE A 23 8.913 14.611 -7.779 1.00 25.00 H new ATOM 0 HZ PHE A 23 10.273 16.673 -7.535 1.00 25.00 H new ATOM 341 N TYR A 24 3.759 14.108 -6.450 1.00 25.00 N ATOM 342 CA TYR A 24 3.905 12.715 -6.827 1.00 25.00 C ATOM 343 C TYR A 24 4.570 12.794 -8.172 1.00 25.00 C ATOM 344 O TYR A 24 4.330 13.741 -8.913 1.00 25.00 O ATOM 345 CB TYR A 24 2.550 12.031 -7.011 1.00 25.00 C ATOM 346 CG TYR A 24 1.740 11.861 -5.753 1.00 25.00 C ATOM 347 CD1 TYR A 24 2.110 10.926 -4.774 1.00 25.00 C ATOM 348 CD2 TYR A 24 0.561 12.594 -5.560 1.00 25.00 C ATOM 349 CE1 TYR A 24 1.314 10.723 -3.615 1.00 25.00 C ATOM 350 CE2 TYR A 24 -0.242 12.400 -4.405 1.00 25.00 C ATOM 351 CZ TYR A 24 0.144 11.459 -3.445 1.00 25.00 C ATOM 352 OH TYR A 24 -0.633 11.245 -2.338 1.00 25.00 O ATOM 0 H TYR A 24 3.001 14.595 -6.929 1.00 25.00 H new ATOM 0 HA TYR A 24 4.450 12.149 -6.071 1.00 25.00 H new ATOM 0 HB2 TYR A 24 1.964 12.609 -7.726 1.00 25.00 H new ATOM 0 HB3 TYR A 24 2.714 11.048 -7.453 1.00 25.00 H new ATOM 0 HD1 TYR A 24 3.015 10.351 -4.904 1.00 25.00 H new ATOM 0 HD2 TYR A 24 0.258 13.318 -6.302 1.00 25.00 H new ATOM 0 HE1 TYR A 24 1.615 10.002 -2.870 1.00 25.00 H new ATOM 0 HE2 TYR A 24 -1.146 12.976 -4.269 1.00 25.00 H new ATOM 0 HH TYR A 24 -0.067 10.960 -1.591 1.00 25.00 H new ATOM 362 N SER A 25 5.362 11.797 -8.512 1.00 25.00 N ATOM 363 CA SER A 25 5.989 11.723 -9.811 1.00 25.00 C ATOM 364 C SER A 25 5.801 10.313 -10.312 1.00 25.00 C ATOM 365 O SER A 25 6.054 9.350 -9.589 1.00 25.00 O ATOM 366 CB SER A 25 7.480 12.046 -9.713 1.00 25.00 C ATOM 367 OG SER A 25 8.093 12.021 -10.997 1.00 25.00 O ATOM 0 H SER A 25 5.587 11.017 -7.894 1.00 25.00 H new ATOM 0 HA SER A 25 5.540 12.447 -10.491 1.00 25.00 H new ATOM 0 HB2 SER A 25 7.614 13.029 -9.261 1.00 25.00 H new ATOM 0 HB3 SER A 25 7.970 11.325 -9.058 1.00 25.00 H new ATOM 0 HG SER A 25 9.046 12.232 -10.909 1.00 25.00 H new ATOM 373 N CYS A 26 5.381 10.190 -11.557 1.00 25.00 N ATOM 374 CA CYS A 26 5.274 8.894 -12.194 1.00 25.00 C ATOM 375 C CYS A 26 6.408 8.837 -13.204 1.00 25.00 C ATOM 376 O CYS A 26 6.581 9.769 -13.990 1.00 25.00 O ATOM 377 CB CYS A 26 3.912 8.713 -12.872 1.00 25.00 C ATOM 378 SG CYS A 26 2.494 8.732 -11.711 1.00 25.00 S ATOM 0 H CYS A 26 5.108 10.975 -12.148 1.00 25.00 H new ATOM 0 HA CYS A 26 5.349 8.087 -11.465 1.00 25.00 H new ATOM 0 HB2 CYS A 26 3.776 9.505 -13.609 1.00 25.00 H new ATOM 0 HB3 CYS A 26 3.911 7.768 -13.416 1.00 25.00 H new ATOM 383 N ALA A 27 7.208 7.785 -13.134 1.00 25.00 N ATOM 384 CA ALA A 27 8.335 7.599 -14.044 1.00 25.00 C ATOM 385 C ALA A 27 8.393 6.113 -14.389 1.00 25.00 C ATOM 386 O ALA A 27 8.434 5.276 -13.490 1.00 25.00 O ATOM 387 CB ALA A 27 9.638 8.070 -13.376 1.00 25.00 C ATOM 0 H ALA A 27 7.098 7.037 -12.449 1.00 25.00 H new ATOM 0 HA ALA A 27 8.211 8.189 -14.952 1.00 25.00 H new ATOM 0 HB1 ALA A 27 10.472 7.927 -14.063 1.00 25.00 H new ATOM 0 HB2 ALA A 27 9.555 9.127 -13.121 1.00 25.00 H new ATOM 0 HB3 ALA A 27 9.812 7.491 -12.469 1.00 25.00 H new ATOM 393 N ALA A 28 8.298 5.799 -15.677 1.00 25.00 N ATOM 394 CA ALA A 28 8.175 4.422 -16.178 1.00 25.00 C ATOM 395 C ALA A 28 6.955 3.730 -15.530 1.00 25.00 C ATOM 396 O ALA A 28 6.965 2.520 -15.266 1.00 25.00 O ATOM 397 CB ALA A 28 9.481 3.625 -15.935 1.00 25.00 C ATOM 0 H ALA A 28 8.304 6.500 -16.418 1.00 25.00 H new ATOM 0 HA ALA A 28 8.014 4.452 -17.256 1.00 25.00 H new ATOM 0 HB1 ALA A 28 9.364 2.610 -16.315 1.00 25.00 H new ATOM 0 HB2 ALA A 28 10.307 4.113 -16.453 1.00 25.00 H new ATOM 0 HB3 ALA A 28 9.693 3.591 -14.866 1.00 25.00 H new ATOM 403 N GLY A 29 5.928 4.521 -15.235 1.00 25.00 N ATOM 404 CA GLY A 29 4.732 4.005 -14.583 1.00 25.00 C ATOM 405 C GLY A 29 4.921 3.632 -13.120 1.00 25.00 C ATOM 406 O GLY A 29 4.044 3.007 -12.512 1.00 25.00 O ATOM 0 H GLY A 29 5.901 5.520 -15.437 1.00 25.00 H new ATOM 0 HA2 GLY A 29 3.943 4.754 -14.655 1.00 25.00 H new ATOM 0 HA3 GLY A 29 4.388 3.126 -15.127 1.00 25.00 H new ATOM 410 N ARG A 30 6.064 3.988 -12.544 1.00 25.00 N ATOM 411 CA ARG A 30 6.364 3.684 -11.138 1.00 25.00 C ATOM 412 C ARG A 30 6.187 4.953 -10.336 1.00 25.00 C ATOM 413 O ARG A 30 6.366 6.043 -10.861 1.00 25.00 O ATOM 414 CB ARG A 30 7.810 3.181 -10.984 1.00 25.00 C ATOM 415 CG ARG A 30 8.225 2.093 -11.974 1.00 25.00 C ATOM 416 CD ARG A 30 7.342 0.847 -11.894 1.00 25.00 C ATOM 417 NE ARG A 30 7.682 -0.101 -12.967 1.00 25.00 N ATOM 418 CZ ARG A 30 8.633 -1.029 -12.906 1.00 25.00 C ATOM 419 NH1 ARG A 30 9.383 -1.204 -11.846 1.00 25.00 N ATOM 420 NH2 ARG A 30 8.834 -1.796 -13.941 1.00 25.00 N ATOM 0 H ARG A 30 6.807 4.491 -13.028 1.00 25.00 H new ATOM 0 HA ARG A 30 5.692 2.902 -10.784 1.00 25.00 H new ATOM 0 HB2 ARG A 30 8.487 4.028 -11.094 1.00 25.00 H new ATOM 0 HB3 ARG A 30 7.940 2.798 -9.972 1.00 25.00 H new ATOM 0 HG2 ARG A 30 8.186 2.496 -12.986 1.00 25.00 H new ATOM 0 HG3 ARG A 30 9.260 1.811 -11.783 1.00 25.00 H new ATOM 0 HD2 ARG A 30 7.469 0.367 -10.924 1.00 25.00 H new ATOM 0 HD3 ARG A 30 6.293 1.133 -11.973 1.00 25.00 H new ATOM 0 HE ARG A 30 7.143 -0.041 -13.831 1.00 25.00 H new ATOM 0 HH11 ARG A 30 9.249 -0.616 -11.024 1.00 25.00 H new ATOM 0 HH12 ARG A 30 10.101 -1.928 -11.843 1.00 25.00 H new ATOM 0 HH21 ARG A 30 8.266 -1.679 -14.780 1.00 25.00 H new ATOM 0 HH22 ARG A 30 9.559 -2.513 -13.911 1.00 25.00 H new ATOM 434 N LEU A 31 5.809 4.809 -9.077 1.00 25.00 N ATOM 435 CA LEU A 31 5.551 5.961 -8.215 1.00 25.00 C ATOM 436 C LEU A 31 6.785 6.396 -7.447 1.00 25.00 C ATOM 437 O LEU A 31 7.403 5.601 -6.740 1.00 25.00 O ATOM 438 CB LEU A 31 4.451 5.622 -7.202 1.00 25.00 C ATOM 439 CG LEU A 31 4.134 6.704 -6.149 1.00 25.00 C ATOM 440 CD1 LEU A 31 3.705 8.023 -6.799 1.00 25.00 C ATOM 441 CD2 LEU A 31 3.045 6.198 -5.211 1.00 25.00 C ATOM 0 H LEU A 31 5.672 3.905 -8.624 1.00 25.00 H new ATOM 0 HA LEU A 31 5.243 6.778 -8.868 1.00 25.00 H new ATOM 0 HB2 LEU A 31 3.536 5.401 -7.752 1.00 25.00 H new ATOM 0 HB3 LEU A 31 4.737 4.709 -6.679 1.00 25.00 H new ATOM 0 HG LEU A 31 5.044 6.903 -5.583 1.00 25.00 H new ATOM 0 HD11 LEU A 31 3.491 8.758 -6.023 1.00 25.00 H new ATOM 0 HD12 LEU A 31 4.508 8.392 -7.437 1.00 25.00 H new ATOM 0 HD13 LEU A 31 2.811 7.859 -7.400 1.00 25.00 H new ATOM 0 HD21 LEU A 31 2.821 6.963 -4.467 1.00 25.00 H new ATOM 0 HD22 LEU A 31 2.145 5.975 -5.785 1.00 25.00 H new ATOM 0 HD23 LEU A 31 3.388 5.293 -4.709 1.00 25.00 H new ATOM 453 N PHE A 32 7.068 7.686 -7.516 1.00 25.00 N ATOM 454 CA PHE A 32 8.046 8.328 -6.652 1.00 25.00 C ATOM 455 C PHE A 32 7.294 9.449 -5.936 1.00 25.00 C ATOM 456 O PHE A 32 6.527 10.170 -6.560 1.00 25.00 O ATOM 457 CB PHE A 32 9.198 8.915 -7.465 1.00 25.00 C ATOM 458 CG PHE A 32 10.107 7.876 -8.066 1.00 25.00 C ATOM 459 CD1 PHE A 32 9.708 7.164 -9.206 1.00 25.00 C ATOM 460 CD2 PHE A 32 11.363 7.606 -7.495 1.00 25.00 C ATOM 461 CE1 PHE A 32 10.549 6.187 -9.787 1.00 25.00 C ATOM 462 CE2 PHE A 32 12.215 6.619 -8.056 1.00 25.00 C ATOM 463 CZ PHE A 32 11.808 5.914 -9.209 1.00 25.00 C ATOM 0 H PHE A 32 6.623 8.322 -8.177 1.00 25.00 H new ATOM 0 HA PHE A 32 8.481 7.611 -5.955 1.00 25.00 H new ATOM 0 HB2 PHE A 32 8.789 9.533 -8.264 1.00 25.00 H new ATOM 0 HB3 PHE A 32 9.786 9.572 -6.824 1.00 25.00 H new ATOM 0 HD1 PHE A 32 8.743 7.365 -9.647 1.00 25.00 H new ATOM 0 HD2 PHE A 32 11.683 8.155 -6.621 1.00 25.00 H new ATOM 0 HE1 PHE A 32 10.230 5.652 -10.669 1.00 25.00 H new ATOM 0 HE2 PHE A 32 13.172 6.408 -7.602 1.00 25.00 H new ATOM 0 HZ PHE A 32 12.456 5.169 -9.647 1.00 25.00 H new ATOM 473 N GLN A 33 7.484 9.582 -4.635 1.00 25.00 N ATOM 474 CA GLN A 33 6.886 10.681 -3.877 1.00 25.00 C ATOM 475 C GLN A 33 8.059 11.519 -3.412 1.00 25.00 C ATOM 476 O GLN A 33 8.986 10.976 -2.813 1.00 25.00 O ATOM 477 CB GLN A 33 6.084 10.141 -2.689 1.00 25.00 C ATOM 478 CG GLN A 33 4.814 9.385 -3.093 1.00 25.00 C ATOM 479 CD GLN A 33 4.720 8.037 -2.418 1.00 25.00 C ATOM 480 OE1 GLN A 33 5.441 7.117 -2.744 1.00 25.00 O ATOM 481 NE2 GLN A 33 3.819 7.918 -1.473 1.00 25.00 N ATOM 0 H GLN A 33 8.049 8.943 -4.075 1.00 25.00 H new ATOM 0 HA GLN A 33 6.187 11.265 -4.475 1.00 25.00 H new ATOM 0 HB2 GLN A 33 6.721 9.477 -2.105 1.00 25.00 H new ATOM 0 HB3 GLN A 33 5.810 10.972 -2.040 1.00 25.00 H new ATOM 0 HG2 GLN A 33 3.939 9.982 -2.835 1.00 25.00 H new ATOM 0 HG3 GLN A 33 4.800 9.251 -4.175 1.00 25.00 H new ATOM 0 HE21 GLN A 33 3.231 8.714 -1.226 1.00 25.00 H new ATOM 0 HE22 GLN A 33 3.706 7.030 -0.985 1.00 25.00 H new ATOM 490 N GLN A 34 8.075 12.800 -3.749 1.00 25.00 N ATOM 491 CA GLN A 34 9.225 13.647 -3.450 1.00 25.00 C ATOM 492 C GLN A 34 8.787 15.012 -2.959 1.00 25.00 C ATOM 493 O GLN A 34 7.654 15.434 -3.189 1.00 25.00 O ATOM 494 CB GLN A 34 10.102 13.823 -4.703 1.00 25.00 C ATOM 495 CG GLN A 34 10.659 12.521 -5.278 1.00 25.00 C ATOM 496 CD GLN A 34 11.588 12.763 -6.450 1.00 25.00 C ATOM 497 OE1 GLN A 34 11.362 13.638 -7.267 1.00 25.00 O ATOM 498 NE2 GLN A 34 12.630 11.983 -6.535 1.00 25.00 N ATOM 0 H GLN A 34 7.310 13.276 -4.227 1.00 25.00 H new ATOM 0 HA GLN A 34 9.799 13.155 -2.664 1.00 25.00 H new ATOM 0 HB2 GLN A 34 9.515 14.323 -5.473 1.00 25.00 H new ATOM 0 HB3 GLN A 34 10.935 14.482 -4.458 1.00 25.00 H new ATOM 0 HG2 GLN A 34 11.195 11.981 -4.497 1.00 25.00 H new ATOM 0 HG3 GLN A 34 9.834 11.884 -5.596 1.00 25.00 H new ATOM 0 HE21 GLN A 34 12.786 11.261 -5.831 1.00 25.00 H new ATOM 0 HE22 GLN A 34 13.289 12.095 -7.305 1.00 25.00 H new ATOM 507 N SER A 35 9.697 15.712 -2.308 1.00 25.00 N ATOM 508 CA SER A 35 9.443 17.062 -1.833 1.00 25.00 C ATOM 509 C SER A 35 10.282 18.027 -2.660 1.00 25.00 C ATOM 510 O SER A 35 11.423 17.738 -2.998 1.00 25.00 O ATOM 511 CB SER A 35 9.818 17.173 -0.351 1.00 25.00 C ATOM 512 OG SER A 35 11.130 16.686 -0.130 1.00 25.00 O ATOM 0 H SER A 35 10.631 15.363 -2.093 1.00 25.00 H new ATOM 0 HA SER A 35 8.386 17.305 -1.939 1.00 25.00 H new ATOM 0 HB2 SER A 35 9.752 18.213 -0.031 1.00 25.00 H new ATOM 0 HB3 SER A 35 9.108 16.607 0.253 1.00 25.00 H new ATOM 0 HG SER A 35 11.353 16.766 0.821 1.00 25.00 H new ATOM 518 N CYS A 36 9.708 19.175 -2.980 1.00 25.00 N ATOM 519 CA CYS A 36 10.425 20.234 -3.667 1.00 25.00 C ATOM 520 C CYS A 36 10.810 21.182 -2.527 1.00 25.00 C ATOM 521 O CYS A 36 9.975 21.444 -1.662 1.00 25.00 O ATOM 522 CB CYS A 36 9.519 20.904 -4.697 1.00 25.00 C ATOM 523 SG CYS A 36 10.386 21.582 -6.138 1.00 25.00 S ATOM 0 H CYS A 36 8.735 19.398 -2.771 1.00 25.00 H new ATOM 0 HA CYS A 36 11.293 19.893 -4.231 1.00 25.00 H new ATOM 0 HB2 CYS A 36 8.783 20.177 -5.041 1.00 25.00 H new ATOM 0 HB3 CYS A 36 8.969 21.708 -4.209 1.00 25.00 H new ATOM 528 N PRO A 37 12.103 21.555 -2.406 1.00 25.00 N ATOM 529 CA PRO A 37 12.538 22.210 -1.162 1.00 25.00 C ATOM 530 C PRO A 37 12.186 23.709 -1.025 1.00 25.00 C ATOM 531 O PRO A 37 11.051 24.060 -0.720 1.00 25.00 O ATOM 532 CB PRO A 37 14.053 21.939 -1.169 1.00 25.00 C ATOM 533 CG PRO A 37 14.415 21.964 -2.601 1.00 25.00 C ATOM 534 CD PRO A 37 13.245 21.326 -3.318 1.00 25.00 C ATOM 0 HA PRO A 37 12.012 21.813 -0.294 1.00 25.00 H new ATOM 0 HB2 PRO A 37 14.597 22.698 -0.607 1.00 25.00 H new ATOM 0 HB3 PRO A 37 14.288 20.976 -0.715 1.00 25.00 H new ATOM 0 HG2 PRO A 37 14.580 22.984 -2.948 1.00 25.00 H new ATOM 0 HG3 PRO A 37 15.337 21.412 -2.784 1.00 25.00 H new ATOM 0 HD2 PRO A 37 13.076 21.783 -4.293 1.00 25.00 H new ATOM 0 HD3 PRO A 37 13.413 20.263 -3.489 1.00 25.00 H new ATOM 542 N THR A 38 13.171 24.587 -1.151 1.00 25.00 N ATOM 543 CA THR A 38 12.972 26.022 -0.925 1.00 25.00 C ATOM 544 C THR A 38 12.945 26.816 -2.226 1.00 25.00 C ATOM 545 O THR A 38 13.565 26.423 -3.214 1.00 25.00 O ATOM 546 CB THR A 38 14.042 26.596 0.041 1.00 25.00 C ATOM 547 OG1 THR A 38 13.710 27.946 0.384 1.00 25.00 O ATOM 548 CG2 THR A 38 15.439 26.573 -0.564 1.00 25.00 C ATOM 0 H THR A 38 14.124 24.334 -1.410 1.00 25.00 H new ATOM 0 HA THR A 38 11.993 26.129 -0.458 1.00 25.00 H new ATOM 0 HB THR A 38 14.046 25.962 0.928 1.00 25.00 H new ATOM 0 HG1 THR A 38 14.387 28.304 0.995 1.00 25.00 H new ATOM 0 HG21 THR A 38 16.152 26.985 0.151 1.00 25.00 H new ATOM 0 HG22 THR A 38 15.716 25.546 -0.802 1.00 25.00 H new ATOM 0 HG23 THR A 38 15.451 27.172 -1.475 1.00 25.00 H new ATOM 556 N GLY A 39 12.249 27.948 -2.215 1.00 25.00 N ATOM 557 CA GLY A 39 12.223 28.842 -3.367 1.00 25.00 C ATOM 558 C GLY A 39 11.376 28.359 -4.526 1.00 25.00 C ATOM 559 O GLY A 39 11.341 28.999 -5.582 1.00 25.00 O ATOM 0 H GLY A 39 11.695 28.268 -1.421 1.00 25.00 H new ATOM 0 HA2 GLY A 39 11.853 29.816 -3.046 1.00 25.00 H new ATOM 0 HA3 GLY A 39 13.244 28.989 -3.718 1.00 25.00 H new ATOM 563 N LEU A 40 10.720 27.217 -4.351 1.00 25.00 N ATOM 564 CA LEU A 40 9.960 26.583 -5.420 1.00 25.00 C ATOM 565 C LEU A 40 8.563 26.184 -4.946 1.00 25.00 C ATOM 566 O LEU A 40 8.339 25.969 -3.751 1.00 25.00 O ATOM 567 CB LEU A 40 10.706 25.330 -5.903 1.00 25.00 C ATOM 568 CG LEU A 40 12.163 25.470 -6.377 1.00 25.00 C ATOM 569 CD1 LEU A 40 12.786 24.094 -6.581 1.00 25.00 C ATOM 570 CD2 LEU A 40 12.266 26.261 -7.661 1.00 25.00 C ATOM 0 H LEU A 40 10.700 26.707 -3.468 1.00 25.00 H new ATOM 0 HA LEU A 40 9.856 27.300 -6.235 1.00 25.00 H new ATOM 0 HB2 LEU A 40 10.692 24.604 -5.090 1.00 25.00 H new ATOM 0 HB3 LEU A 40 10.132 24.900 -6.724 1.00 25.00 H new ATOM 0 HG LEU A 40 12.704 26.011 -5.600 1.00 25.00 H new ATOM 0 HD11 LEU A 40 13.817 24.207 -6.916 1.00 25.00 H new ATOM 0 HD12 LEU A 40 12.769 23.544 -5.640 1.00 25.00 H new ATOM 0 HD13 LEU A 40 12.218 23.545 -7.333 1.00 25.00 H new ATOM 0 HD21 LEU A 40 13.312 26.336 -7.960 1.00 25.00 H new ATOM 0 HD22 LEU A 40 11.700 25.758 -8.445 1.00 25.00 H new ATOM 0 HD23 LEU A 40 11.861 27.261 -7.506 1.00 25.00 H new ATOM 582 N VAL A 41 7.634 26.081 -5.885 1.00 25.00 N ATOM 583 CA VAL A 41 6.253 25.663 -5.607 1.00 25.00 C ATOM 584 C VAL A 41 5.814 24.744 -6.735 1.00 25.00 C ATOM 585 O VAL A 41 6.365 24.809 -7.825 1.00 25.00 O ATOM 586 CB VAL A 41 5.277 26.886 -5.541 1.00 25.00 C ATOM 587 CG1 VAL A 41 5.557 27.729 -4.297 1.00 25.00 C ATOM 588 CG2 VAL A 41 5.393 27.770 -6.805 1.00 25.00 C ATOM 0 H VAL A 41 7.810 26.284 -6.869 1.00 25.00 H new ATOM 0 HA VAL A 41 6.223 25.162 -4.640 1.00 25.00 H new ATOM 0 HB VAL A 41 4.262 26.492 -5.489 1.00 25.00 H new ATOM 0 HG11 VAL A 41 4.869 28.574 -4.268 1.00 25.00 H new ATOM 0 HG12 VAL A 41 5.419 27.118 -3.405 1.00 25.00 H new ATOM 0 HG13 VAL A 41 6.583 28.097 -4.330 1.00 25.00 H new ATOM 0 HG21 VAL A 41 4.702 28.610 -6.727 1.00 25.00 H new ATOM 0 HG22 VAL A 41 6.412 28.146 -6.894 1.00 25.00 H new ATOM 0 HG23 VAL A 41 5.146 27.178 -7.687 1.00 25.00 H new ATOM 598 N PHE A 42 4.826 23.895 -6.506 1.00 25.00 N ATOM 599 CA PHE A 42 4.317 23.046 -7.585 1.00 25.00 C ATOM 600 C PHE A 42 3.313 23.840 -8.418 1.00 25.00 C ATOM 601 O PHE A 42 2.388 24.438 -7.877 1.00 25.00 O ATOM 602 CB PHE A 42 3.645 21.787 -7.030 1.00 25.00 C ATOM 603 CG PHE A 42 3.043 20.906 -8.106 1.00 25.00 C ATOM 604 CD1 PHE A 42 3.846 20.388 -9.142 1.00 25.00 C ATOM 605 CD2 PHE A 42 1.669 20.607 -8.100 1.00 25.00 C ATOM 606 CE1 PHE A 42 3.279 19.583 -10.164 1.00 25.00 C ATOM 607 CE2 PHE A 42 1.097 19.792 -9.118 1.00 25.00 C ATOM 608 CZ PHE A 42 1.905 19.282 -10.148 1.00 25.00 C ATOM 0 H PHE A 42 4.365 23.772 -5.605 1.00 25.00 H new ATOM 0 HA PHE A 42 5.157 22.735 -8.206 1.00 25.00 H new ATOM 0 HB2 PHE A 42 4.378 21.211 -6.466 1.00 25.00 H new ATOM 0 HB3 PHE A 42 2.863 22.080 -6.330 1.00 25.00 H new ATOM 0 HD1 PHE A 42 4.904 20.606 -9.158 1.00 25.00 H new ATOM 0 HD2 PHE A 42 1.040 21.000 -7.314 1.00 25.00 H new ATOM 0 HE1 PHE A 42 3.905 19.200 -10.957 1.00 25.00 H new ATOM 0 HE2 PHE A 42 0.041 19.566 -9.098 1.00 25.00 H new ATOM 0 HZ PHE A 42 1.474 18.664 -10.922 1.00 25.00 H new ATOM 618 N SER A 43 3.480 23.826 -9.736 1.00 25.00 N ATOM 619 CA SER A 43 2.567 24.508 -10.647 1.00 25.00 C ATOM 620 C SER A 43 1.873 23.488 -11.532 1.00 25.00 C ATOM 621 O SER A 43 2.483 22.875 -12.407 1.00 25.00 O ATOM 622 CB SER A 43 3.317 25.515 -11.505 1.00 25.00 C ATOM 623 OG SER A 43 2.408 26.204 -12.357 1.00 25.00 O ATOM 0 H SER A 43 4.249 23.344 -10.202 1.00 25.00 H new ATOM 0 HA SER A 43 1.822 25.045 -10.059 1.00 25.00 H new ATOM 0 HB2 SER A 43 3.842 26.227 -10.869 1.00 25.00 H new ATOM 0 HB3 SER A 43 4.072 25.004 -12.103 1.00 25.00 H new ATOM 0 HG SER A 43 2.219 25.655 -13.146 1.00 25.00 H new ATOM 629 N ASN A 44 0.584 23.304 -11.296 1.00 25.00 N ATOM 630 CA ASN A 44 -0.204 22.317 -12.037 1.00 25.00 C ATOM 631 C ASN A 44 -0.323 22.634 -13.532 1.00 25.00 C ATOM 632 O ASN A 44 -0.545 21.735 -14.334 1.00 25.00 O ATOM 633 CB ASN A 44 -1.611 22.234 -11.442 1.00 25.00 C ATOM 634 CG ASN A 44 -1.846 20.945 -10.693 1.00 25.00 C ATOM 635 OD1 ASN A 44 -1.648 19.859 -11.222 1.00 25.00 O ATOM 636 ND2 ASN A 44 -2.280 21.055 -9.466 1.00 25.00 N ATOM 0 H ASN A 44 0.055 23.824 -10.596 1.00 25.00 H new ATOM 0 HA ASN A 44 0.323 21.368 -11.945 1.00 25.00 H new ATOM 0 HB2 ASN A 44 -1.767 23.076 -10.768 1.00 25.00 H new ATOM 0 HB3 ASN A 44 -2.346 22.325 -12.242 1.00 25.00 H new ATOM 0 HD21 ASN A 44 -2.466 20.218 -8.914 1.00 25.00 H new ATOM 0 HD22 ASN A 44 -2.433 21.978 -9.060 1.00 25.00 H new ATOM 643 N SER A 45 -0.208 23.902 -13.905 1.00 25.00 N ATOM 644 CA SER A 45 -0.403 24.313 -15.294 1.00 25.00 C ATOM 645 C SER A 45 0.669 23.767 -16.231 1.00 25.00 C ATOM 646 O SER A 45 0.366 23.386 -17.357 1.00 25.00 O ATOM 647 CB SER A 45 -0.419 25.832 -15.380 1.00 25.00 C ATOM 648 OG SER A 45 0.746 26.371 -14.774 1.00 25.00 O ATOM 0 H SER A 45 0.019 24.665 -13.267 1.00 25.00 H new ATOM 0 HA SER A 45 -1.358 23.898 -15.617 1.00 25.00 H new ATOM 0 HB2 SER A 45 -0.472 26.144 -16.423 1.00 25.00 H new ATOM 0 HB3 SER A 45 -1.308 26.222 -14.885 1.00 25.00 H new ATOM 0 HG SER A 45 0.725 27.349 -14.837 1.00 25.00 H new ATOM 654 N CYS A 46 1.912 23.717 -15.773 1.00 25.00 N ATOM 655 CA CYS A 46 3.006 23.184 -16.592 1.00 25.00 C ATOM 656 C CYS A 46 3.368 21.787 -16.105 1.00 25.00 C ATOM 657 O CYS A 46 4.161 21.092 -16.729 1.00 25.00 O ATOM 658 CB CYS A 46 4.227 24.108 -16.536 1.00 25.00 C ATOM 659 SG CYS A 46 5.222 23.965 -15.016 1.00 25.00 S ATOM 0 H CYS A 46 2.193 24.035 -14.846 1.00 25.00 H new ATOM 0 HA CYS A 46 2.678 23.128 -17.630 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.866 23.896 -17.393 1.00 25.00 H new ATOM 0 HB3 CYS A 46 3.890 25.140 -16.637 1.00 25.00 H new ATOM 664 N LYS A 47 2.775 21.412 -14.977 1.00 25.00 N ATOM 665 CA LYS A 47 3.018 20.132 -14.315 1.00 25.00 C ATOM 666 C LYS A 47 4.466 19.995 -13.845 1.00 25.00 C ATOM 667 O LYS A 47 5.022 18.906 -13.795 1.00 25.00 O ATOM 668 CB LYS A 47 2.601 18.963 -15.226 1.00 25.00 C ATOM 669 CG LYS A 47 1.762 17.920 -14.538 1.00 25.00 C ATOM 670 CD LYS A 47 0.357 18.431 -14.260 1.00 25.00 C ATOM 671 CE LYS A 47 -0.486 17.364 -13.600 1.00 25.00 C ATOM 672 NZ LYS A 47 -1.850 17.884 -13.323 1.00 25.00 N ATOM 0 H LYS A 47 2.099 21.998 -14.487 1.00 25.00 H new ATOM 0 HA LYS A 47 2.398 20.099 -13.419 1.00 25.00 H new ATOM 0 HB2 LYS A 47 2.045 19.359 -16.076 1.00 25.00 H new ATOM 0 HB3 LYS A 47 3.498 18.488 -15.624 1.00 25.00 H new ATOM 0 HG2 LYS A 47 1.709 17.026 -15.159 1.00 25.00 H new ATOM 0 HG3 LYS A 47 2.237 17.629 -13.601 1.00 25.00 H new ATOM 0 HD2 LYS A 47 0.406 19.310 -13.617 1.00 25.00 H new ATOM 0 HD3 LYS A 47 -0.111 18.744 -15.193 1.00 25.00 H new ATOM 0 HE2 LYS A 47 -0.547 16.488 -14.246 1.00 25.00 H new ATOM 0 HE3 LYS A 47 -0.016 17.043 -12.671 1.00 25.00 H new ATOM 0 HZ1 LYS A 47 -2.467 17.100 -13.028 1.00 25.00 H new ATOM 0 HZ2 LYS A 47 -1.804 18.593 -12.563 1.00 25.00 H new ATOM 0 HZ3 LYS A 47 -2.235 18.323 -14.183 1.00 25.00 H new ATOM 686 N CYS A 48 5.048 21.120 -13.463 1.00 25.00 N ATOM 687 CA CYS A 48 6.425 21.159 -12.966 1.00 25.00 C ATOM 688 C CYS A 48 6.467 21.779 -11.585 1.00 25.00 C ATOM 689 O CYS A 48 5.553 22.506 -11.199 1.00 0.00 O ATOM 690 CB CYS A 48 7.317 22.021 -13.881 1.00 25.00 C ATOM 691 SG CYS A 48 6.593 22.528 -15.473 1.00 25.00 S ATOM 0 H CYS A 48 4.588 22.030 -13.486 1.00 25.00 H new ATOM 0 HA CYS A 48 6.789 20.132 -12.943 1.00 25.00 H new ATOM 0 HB2 CYS A 48 7.601 22.920 -13.333 1.00 25.00 H new ATOM 0 HB3 CYS A 48 8.234 21.468 -14.083 1.00 25.00 H new ATOM 696 N CYS A 49 7.574 21.583 -10.881 1.00 25.00 N ATOM 697 CA CYS A 49 7.855 22.380 -9.705 1.00 25.00 C ATOM 698 C CYS A 49 8.564 23.602 -10.283 1.00 25.00 C ATOM 699 O CYS A 49 9.498 23.450 -11.071 1.00 25.00 O ATOM 700 CB CYS A 49 8.737 21.636 -8.704 1.00 25.00 C ATOM 701 SG CYS A 49 8.912 22.548 -7.142 1.00 25.00 S ATOM 0 H CYS A 49 8.283 20.885 -11.105 1.00 25.00 H new ATOM 0 HA CYS A 49 6.958 22.631 -9.139 1.00 25.00 H new ATOM 0 HB2 CYS A 49 8.309 20.653 -8.504 1.00 25.00 H new ATOM 0 HB3 CYS A 49 9.722 21.472 -9.141 1.00 25.00 H new ATOM 706 N THR A 50 8.065 24.792 -9.992 1.00 25.00 N ATOM 707 CA THR A 50 8.537 26.020 -10.629 1.00 25.00 C ATOM 708 C THR A 50 9.073 27.038 -9.641 1.00 25.00 C ATOM 709 O THR A 50 8.785 26.989 -8.448 1.00 25.00 O ATOM 710 CB THR A 50 7.389 26.697 -11.402 1.00 25.00 C ATOM 711 OG1 THR A 50 6.292 26.923 -10.511 1.00 25.00 O ATOM 712 CG2 THR A 50 6.906 25.820 -12.532 1.00 25.00 C ATOM 0 H THR A 50 7.322 24.939 -9.309 1.00 25.00 H new ATOM 0 HA THR A 50 9.346 25.714 -11.292 1.00 25.00 H new ATOM 0 HB THR A 50 7.761 27.636 -11.811 1.00 25.00 H new ATOM 0 HG1 THR A 50 5.627 27.493 -10.949 1.00 25.00 H new ATOM 0 HG21 THR A 50 6.096 26.322 -13.061 1.00 25.00 H new ATOM 0 HG22 THR A 50 7.728 25.631 -13.223 1.00 25.00 H new ATOM 0 HG23 THR A 50 6.545 24.874 -12.129 1.00 25.00 H new ATOM 720 N TRP A 51 9.842 27.979 -10.166 1.00 25.00 N ATOM 721 CA TRP A 51 10.443 29.046 -9.380 1.00 25.00 C ATOM 722 C TRP A 51 9.373 29.965 -8.806 1.00 25.00 C ATOM 723 O TRP A 51 8.437 30.334 -9.507 1.00 25.00 O ATOM 724 CB TRP A 51 11.383 29.834 -10.286 1.00 25.00 C ATOM 725 CG TRP A 51 12.471 30.560 -9.560 1.00 25.00 C ATOM 726 CD1 TRP A 51 13.299 30.060 -8.609 1.00 25.00 C ATOM 727 CD2 TRP A 51 12.889 31.922 -9.756 1.00 25.00 C ATOM 728 NE1 TRP A 51 14.207 30.991 -8.199 1.00 25.00 N ATOM 729 CE2 TRP A 51 13.998 32.149 -8.892 1.00 25.00 C ATOM 730 CE3 TRP A 51 12.449 32.975 -10.585 1.00 25.00 C ATOM 731 CZ2 TRP A 51 14.684 33.376 -8.848 1.00 25.00 C ATOM 732 CZ3 TRP A 51 13.128 34.221 -10.529 1.00 25.00 C ATOM 733 CH2 TRP A 51 14.243 34.403 -9.664 1.00 25.00 C ATOM 0 H TRP A 51 10.069 28.024 -11.159 1.00 25.00 H new ATOM 0 HA TRP A 51 10.995 28.618 -8.543 1.00 25.00 H new ATOM 0 HB2 TRP A 51 11.835 29.150 -11.004 1.00 25.00 H new ATOM 0 HB3 TRP A 51 10.799 30.556 -10.857 1.00 25.00 H new ATOM 0 HD1 TRP A 51 13.246 29.052 -8.225 1.00 25.00 H new ATOM 0 HE1 TRP A 51 14.926 30.846 -7.490 1.00 25.00 H new ATOM 0 HE3 TRP A 51 11.610 32.836 -11.251 1.00 25.00 H new ATOM 0 HZ2 TRP A 51 15.533 33.513 -8.194 1.00 25.00 H new ATOM 0 HZ3 TRP A 51 12.794 35.039 -11.150 1.00 25.00 H new ATOM 0 HH2 TRP A 51 14.752 35.355 -9.644 1.00 25.00 H new