USER MOD reduce.3.24.130724 H: found=0, std=0, add=593, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 593 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 15 THR OG1 : rot -120:sc= -0.092 USER MOD Set 1.2: A 18 THR OG1 : rot 148:sc= 0.79 USER MOD Set 2.1: A 2 THR OG1 : rot 90:sc= 1.14 USER MOD Set 2.2: A 4 THR OG1 : rot 99:sc= 1.37 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 165:sc= -0.0614 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.0584 (180deg=-0.658) USER MOD Single : A 13 CYS SG : rot -89:sc= -0.496! USER MOD Single : A 14 THR OG1 : rot 83:sc= -1.08! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -7.8! C(o=-8.3!,f=-7.8!) USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= -0.102 (180deg=-0.764) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -141:sc= -1.93 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.869 K(o=-0.87,f=-2) USER MOD Single : A 50 THR OG1 : rot 64:sc= 0.779 USER MOD Single : A 51 MET CE :methyl -153:sc= -0.196 (180deg=-1.48) USER MOD Single : A 52 ASN : amide:sc= -2.13! C(o=-2.1!,f=-9.6!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 36:sc= 1.34 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.00673 USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 65 HIS : no HE2:sc= 0.479 K(o=0.48,f=-2.4!) USER MOD Single : A 67 LYS NZ :NH3+ 161:sc= -0.0463 (180deg=-0.451) USER MOD Single : A 68 HIS : no HD1:sc=-0.00825 X(o=-0.0083,f=-0.19) USER MOD Single : A 69 HIS : no HE2:sc= 0.541 K(o=0.54,f=-3.5!) USER MOD Single : A 70 HIS :FLIP no HD1:sc= -3.42! C(o=-4.9!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 73.212 -9.971 1.589 1.00 1.00 N ATOM 2 CA GLY A 1 72.621 -9.072 0.557 1.00 1.00 C ATOM 3 C GLY A 1 72.793 -7.621 0.989 1.00 1.00 C ATOM 4 O GLY A 1 71.814 -6.908 1.211 1.00 1.00 O ATOM 0 H1 GLY A 1 73.095 -10.962 1.295 1.00 1.00 H new ATOM 0 H2 GLY A 1 74.225 -9.759 1.695 1.00 1.00 H new ATOM 0 H3 GLY A 1 72.729 -9.821 2.498 1.00 1.00 H new ATOM 0 HA2 GLY A 1 73.107 -9.236 -0.405 1.00 1.00 H new ATOM 0 HA3 GLY A 1 71.564 -9.300 0.423 1.00 1.00 H new ATOM 10 N THR A 2 74.047 -7.190 1.108 1.00 1.00 N ATOM 11 CA THR A 2 74.347 -5.819 1.517 1.00 1.00 C ATOM 12 C THR A 2 74.130 -4.853 0.359 1.00 1.00 C ATOM 13 O THR A 2 74.059 -5.260 -0.801 1.00 1.00 O ATOM 14 CB THR A 2 75.796 -5.723 1.997 1.00 1.00 C ATOM 15 OG1 THR A 2 76.668 -6.086 0.936 1.00 1.00 O ATOM 16 CG2 THR A 2 76.009 -6.668 3.180 1.00 1.00 C ATOM 0 H THR A 2 74.869 -7.767 0.928 1.00 1.00 H new ATOM 0 HA THR A 2 73.674 -5.549 2.331 1.00 1.00 H new ATOM 0 HB THR A 2 76.008 -4.701 2.310 1.00 1.00 H new ATOM 0 HG1 THR A 2 76.901 -5.288 0.416 1.00 1.00 H new ATOM 0 HG21 THR A 2 77.042 -6.598 3.520 1.00 1.00 H new ATOM 0 HG22 THR A 2 75.339 -6.389 3.994 1.00 1.00 H new ATOM 0 HG23 THR A 2 75.798 -7.692 2.871 1.00 1.00 H new ATOM 24 N LYS A 3 74.017 -3.565 0.690 1.00 1.00 N ATOM 25 CA LYS A 3 73.794 -2.510 -0.310 1.00 1.00 C ATOM 26 C LYS A 3 74.995 -2.374 -1.266 1.00 1.00 C ATOM 27 O LYS A 3 74.854 -1.812 -2.349 1.00 1.00 O ATOM 28 CB LYS A 3 73.352 -1.185 0.327 1.00 1.00 C ATOM 29 CG LYS A 3 72.570 -0.331 -0.681 1.00 1.00 C ATOM 30 CD LYS A 3 72.311 1.092 -0.118 1.00 1.00 C ATOM 31 CE LYS A 3 71.183 1.061 0.922 1.00 1.00 C ATOM 32 NZ LYS A 3 70.815 2.457 1.293 1.00 1.00 N ATOM 0 H LYS A 3 74.076 -3.222 1.649 1.00 1.00 H new ATOM 0 HA LYS A 3 72.952 -2.816 -0.931 1.00 1.00 H new ATOM 0 HB2 LYS A 3 72.731 -1.385 1.200 1.00 1.00 H new ATOM 0 HB3 LYS A 3 74.226 -0.635 0.676 1.00 1.00 H new ATOM 0 HG2 LYS A 3 73.128 -0.261 -1.615 1.00 1.00 H new ATOM 0 HG3 LYS A 3 71.620 -0.813 -0.913 1.00 1.00 H new ATOM 0 HD2 LYS A 3 73.222 1.481 0.336 1.00 1.00 H new ATOM 0 HD3 LYS A 3 72.046 1.768 -0.931 1.00 1.00 H new ATOM 0 HE2 LYS A 3 70.315 0.539 0.518 1.00 1.00 H new ATOM 0 HE3 LYS A 3 71.503 0.510 1.806 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 70.051 2.439 1.998 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 71.644 2.940 1.694 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 70.493 2.968 0.446 1.00 1.00 H new ATOM 46 N THR A 4 76.150 -2.929 -0.925 1.00 1.00 N ATOM 47 CA THR A 4 77.284 -2.885 -1.863 1.00 1.00 C ATOM 48 C THR A 4 76.819 -3.403 -3.245 1.00 1.00 C ATOM 49 O THR A 4 76.927 -2.704 -4.253 1.00 1.00 O ATOM 50 CB THR A 4 78.355 -3.834 -1.329 1.00 1.00 C ATOM 51 OG1 THR A 4 77.770 -5.099 -1.060 1.00 1.00 O ATOM 52 CG2 THR A 4 78.953 -3.263 -0.043 1.00 1.00 C ATOM 0 H THR A 4 76.333 -3.402 -0.040 1.00 1.00 H new ATOM 0 HA THR A 4 77.665 -1.868 -1.960 1.00 1.00 H new ATOM 0 HB THR A 4 79.144 -3.947 -2.073 1.00 1.00 H new ATOM 0 HG1 THR A 4 77.944 -5.706 -1.810 1.00 1.00 H new ATOM 0 HG21 THR A 4 79.717 -3.942 0.336 1.00 1.00 H new ATOM 0 HG22 THR A 4 79.402 -2.292 -0.250 1.00 1.00 H new ATOM 0 HG23 THR A 4 78.167 -3.148 0.704 1.00 1.00 H new ATOM 60 N ASP A 5 76.288 -4.622 -3.259 1.00 1.00 N ATOM 61 CA ASP A 5 75.771 -5.273 -4.477 1.00 1.00 C ATOM 62 C ASP A 5 74.750 -4.415 -5.231 1.00 1.00 C ATOM 63 O ASP A 5 74.725 -4.397 -6.462 1.00 1.00 O ATOM 64 CB ASP A 5 75.033 -6.538 -4.042 1.00 1.00 C ATOM 65 CG ASP A 5 75.967 -7.445 -3.248 1.00 1.00 C ATOM 66 OD1 ASP A 5 77.010 -6.970 -2.833 1.00 1.00 O ATOM 67 OD2 ASP A 5 75.624 -8.602 -3.066 1.00 1.00 O ATOM 0 H ASP A 5 76.200 -5.198 -2.422 1.00 1.00 H new ATOM 0 HA ASP A 5 76.620 -5.457 -5.135 1.00 1.00 H new ATOM 0 HB2 ASP A 5 74.168 -6.273 -3.434 1.00 1.00 H new ATOM 0 HB3 ASP A 5 74.657 -7.068 -4.917 1.00 1.00 H new ATOM 72 N TYR A 6 73.917 -3.716 -4.480 1.00 1.00 N ATOM 73 CA TYR A 6 72.883 -2.851 -5.045 1.00 1.00 C ATOM 74 C TYR A 6 73.487 -1.661 -5.768 1.00 1.00 C ATOM 75 O TYR A 6 73.236 -1.444 -6.953 1.00 1.00 O ATOM 76 CB TYR A 6 71.999 -2.317 -3.889 1.00 1.00 C ATOM 77 CG TYR A 6 71.063 -3.416 -3.378 1.00 1.00 C ATOM 78 CD1 TYR A 6 71.592 -4.557 -2.766 1.00 1.00 C ATOM 79 CD2 TYR A 6 69.670 -3.292 -3.524 1.00 1.00 C ATOM 80 CE1 TYR A 6 70.740 -5.569 -2.302 1.00 1.00 C ATOM 81 CE2 TYR A 6 68.820 -4.306 -3.059 1.00 1.00 C ATOM 82 CZ TYR A 6 69.356 -5.443 -2.449 1.00 1.00 C ATOM 83 OH TYR A 6 68.518 -6.441 -1.992 1.00 1.00 O ATOM 0 H TYR A 6 73.934 -3.729 -3.460 1.00 1.00 H new ATOM 0 HA TYR A 6 72.301 -3.435 -5.758 1.00 1.00 H new ATOM 0 HB2 TYR A 6 72.630 -1.961 -3.075 1.00 1.00 H new ATOM 0 HB3 TYR A 6 71.414 -1.465 -4.234 1.00 1.00 H new ATOM 0 HD1 TYR A 6 72.661 -4.659 -2.650 1.00 1.00 H new ATOM 0 HD2 TYR A 6 69.254 -2.414 -3.995 1.00 1.00 H new ATOM 0 HE1 TYR A 6 71.154 -6.448 -1.830 1.00 1.00 H new ATOM 0 HE2 TYR A 6 67.750 -4.208 -3.173 1.00 1.00 H new ATOM 0 HH TYR A 6 67.599 -6.103 -1.949 1.00 1.00 H new ATOM 93 N LEU A 7 74.244 -0.863 -5.029 1.00 1.00 N ATOM 94 CA LEU A 7 74.829 0.335 -5.589 1.00 1.00 C ATOM 95 C LEU A 7 75.842 0.021 -6.663 1.00 1.00 C ATOM 96 O LEU A 7 75.922 0.732 -7.657 1.00 1.00 O ATOM 97 CB LEU A 7 75.525 1.146 -4.476 1.00 1.00 C ATOM 98 CG LEU A 7 74.481 1.770 -3.506 1.00 1.00 C ATOM 99 CD1 LEU A 7 75.109 2.014 -2.126 1.00 1.00 C ATOM 100 CD2 LEU A 7 73.968 3.112 -4.044 1.00 1.00 C ATOM 0 H LEU A 7 74.464 -1.026 -4.046 1.00 1.00 H new ATOM 0 HA LEU A 7 74.019 0.911 -6.037 1.00 1.00 H new ATOM 0 HB2 LEU A 7 76.203 0.499 -3.919 1.00 1.00 H new ATOM 0 HB3 LEU A 7 76.131 1.935 -4.921 1.00 1.00 H new ATOM 0 HG LEU A 7 73.652 1.067 -3.422 1.00 1.00 H new ATOM 0 HD11 LEU A 7 74.365 2.451 -1.460 1.00 1.00 H new ATOM 0 HD12 LEU A 7 75.456 1.067 -1.712 1.00 1.00 H new ATOM 0 HD13 LEU A 7 75.952 2.697 -2.226 1.00 1.00 H new ATOM 0 HD21 LEU A 7 73.239 3.528 -3.348 1.00 1.00 H new ATOM 0 HD22 LEU A 7 74.803 3.804 -4.152 1.00 1.00 H new ATOM 0 HD23 LEU A 7 73.496 2.959 -5.015 1.00 1.00 H new ATOM 112 N MET A 8 76.671 -1.016 -6.456 1.00 1.00 N ATOM 113 CA MET A 8 77.703 -1.280 -7.464 1.00 1.00 C ATOM 114 C MET A 8 76.980 -1.713 -8.733 1.00 1.00 C ATOM 115 O MET A 8 77.146 -1.110 -9.789 1.00 1.00 O ATOM 116 CB MET A 8 78.703 -2.337 -6.979 1.00 1.00 C ATOM 117 CG MET A 8 79.639 -1.744 -5.904 1.00 1.00 C ATOM 118 SD MET A 8 81.044 -2.861 -5.656 1.00 1.00 S ATOM 119 CE MET A 8 82.113 -2.184 -6.950 1.00 1.00 C ATOM 0 H MET A 8 76.652 -1.646 -5.654 1.00 1.00 H new ATOM 0 HA MET A 8 78.296 -0.386 -7.656 1.00 1.00 H new ATOM 0 HB2 MET A 8 78.166 -3.193 -6.570 1.00 1.00 H new ATOM 0 HB3 MET A 8 79.292 -2.702 -7.821 1.00 1.00 H new ATOM 0 HG2 MET A 8 79.991 -0.760 -6.214 1.00 1.00 H new ATOM 0 HG3 MET A 8 79.097 -1.608 -4.968 1.00 1.00 H new ATOM 0 HE1 MET A 8 83.052 -2.737 -6.972 1.00 1.00 H new ATOM 0 HE2 MET A 8 81.616 -2.273 -7.916 1.00 1.00 H new ATOM 0 HE3 MET A 8 82.315 -1.133 -6.742 1.00 1.00 H new ATOM 129 N ARG A 9 76.220 -2.800 -8.640 1.00 1.00 N ATOM 130 CA ARG A 9 75.537 -3.342 -9.809 1.00 1.00 C ATOM 131 C ARG A 9 74.773 -2.232 -10.544 1.00 1.00 C ATOM 132 O ARG A 9 74.853 -2.132 -11.768 1.00 1.00 O ATOM 133 CB ARG A 9 74.577 -4.438 -9.323 1.00 1.00 C ATOM 134 CG ARG A 9 73.885 -5.156 -10.494 1.00 1.00 C ATOM 135 CD ARG A 9 72.717 -6.004 -9.962 1.00 1.00 C ATOM 136 NE ARG A 9 72.237 -6.909 -11.001 1.00 1.00 N ATOM 137 CZ ARG A 9 72.956 -7.960 -11.384 1.00 1.00 C ATOM 138 NH1 ARG A 9 74.112 -8.201 -10.827 1.00 1.00 N ATOM 139 NH2 ARG A 9 72.504 -8.751 -12.318 1.00 1.00 N ATOM 0 H ARG A 9 76.063 -3.318 -7.776 1.00 1.00 H new ATOM 0 HA ARG A 9 76.257 -3.761 -10.512 1.00 1.00 H new ATOM 0 HB2 ARG A 9 75.128 -5.165 -8.726 1.00 1.00 H new ATOM 0 HB3 ARG A 9 73.823 -3.997 -8.671 1.00 1.00 H new ATOM 0 HG2 ARG A 9 73.518 -4.426 -11.216 1.00 1.00 H new ATOM 0 HG3 ARG A 9 74.600 -5.791 -11.018 1.00 1.00 H new ATOM 0 HD2 ARG A 9 73.040 -6.576 -9.092 1.00 1.00 H new ATOM 0 HD3 ARG A 9 71.906 -5.354 -9.633 1.00 1.00 H new ATOM 0 HE ARG A 9 71.334 -6.732 -11.441 1.00 1.00 H new ATOM 0 HH11 ARG A 9 74.465 -7.583 -10.097 1.00 1.00 H new ATOM 0 HH12 ARG A 9 74.662 -9.008 -11.122 1.00 1.00 H new ATOM 0 HH21 ARG A 9 71.601 -8.563 -12.753 1.00 1.00 H new ATOM 0 HH22 ARG A 9 73.054 -9.558 -12.613 1.00 1.00 H new ATOM 153 N LEU A 10 74.058 -1.398 -9.809 1.00 1.00 N ATOM 154 CA LEU A 10 73.321 -0.299 -10.434 1.00 1.00 C ATOM 155 C LEU A 10 74.267 0.777 -10.982 1.00 1.00 C ATOM 156 O LEU A 10 74.141 1.223 -12.123 1.00 1.00 O ATOM 157 CB LEU A 10 72.441 0.368 -9.340 1.00 1.00 C ATOM 158 CG LEU A 10 71.229 -0.525 -9.001 1.00 1.00 C ATOM 159 CD1 LEU A 10 70.528 0.054 -7.750 1.00 1.00 C ATOM 160 CD2 LEU A 10 70.235 -0.595 -10.207 1.00 1.00 C ATOM 0 H LEU A 10 73.968 -1.453 -8.794 1.00 1.00 H new ATOM 0 HA LEU A 10 72.731 -0.703 -11.257 1.00 1.00 H new ATOM 0 HB2 LEU A 10 73.035 0.541 -8.443 1.00 1.00 H new ATOM 0 HB3 LEU A 10 72.096 1.342 -9.686 1.00 1.00 H new ATOM 0 HG LEU A 10 71.568 -1.541 -8.798 1.00 1.00 H new ATOM 0 HD11 LEU A 10 69.668 -0.565 -7.496 1.00 1.00 H new ATOM 0 HD12 LEU A 10 71.227 0.065 -6.914 1.00 1.00 H new ATOM 0 HD13 LEU A 10 70.194 1.071 -7.958 1.00 1.00 H new ATOM 0 HD21 LEU A 10 69.389 -1.230 -9.945 1.00 1.00 H new ATOM 0 HD22 LEU A 10 69.877 0.407 -10.442 1.00 1.00 H new ATOM 0 HD23 LEU A 10 70.745 -1.011 -11.076 1.00 1.00 H new ATOM 172 N ARG A 11 75.107 1.280 -10.085 1.00 1.00 N ATOM 173 CA ARG A 11 75.963 2.427 -10.413 1.00 1.00 C ATOM 174 C ARG A 11 76.814 2.199 -11.672 1.00 1.00 C ATOM 175 O ARG A 11 77.258 3.158 -12.294 1.00 1.00 O ATOM 176 CB ARG A 11 76.814 2.834 -9.186 1.00 1.00 C ATOM 177 CG ARG A 11 77.692 4.134 -9.444 1.00 1.00 C ATOM 178 CD ARG A 11 77.388 5.234 -8.367 1.00 1.00 C ATOM 179 NE ARG A 11 77.656 4.712 -7.029 1.00 1.00 N ATOM 180 CZ ARG A 11 78.895 4.468 -6.611 1.00 1.00 C ATOM 181 NH1 ARG A 11 79.908 4.663 -7.410 1.00 1.00 N ATOM 182 NH2 ARG A 11 79.097 4.030 -5.399 1.00 1.00 N ATOM 0 H ARG A 11 75.218 0.922 -9.136 1.00 1.00 H new ATOM 0 HA ARG A 11 75.309 3.264 -10.660 1.00 1.00 H new ATOM 0 HB2 ARG A 11 76.155 3.010 -8.336 1.00 1.00 H new ATOM 0 HB3 ARG A 11 77.470 2.007 -8.915 1.00 1.00 H new ATOM 0 HG2 ARG A 11 78.750 3.875 -9.417 1.00 1.00 H new ATOM 0 HG3 ARG A 11 77.485 4.526 -10.440 1.00 1.00 H new ATOM 0 HD2 ARG A 11 78.002 6.115 -8.552 1.00 1.00 H new ATOM 0 HD3 ARG A 11 76.347 5.549 -8.441 1.00 1.00 H new ATOM 0 HE ARG A 11 76.874 4.530 -6.400 1.00 1.00 H new ATOM 0 HH11 ARG A 11 79.751 5.004 -8.359 1.00 1.00 H new ATOM 0 HH12 ARG A 11 80.857 4.475 -7.086 1.00 1.00 H new ATOM 0 HH21 ARG A 11 78.306 3.875 -4.774 1.00 1.00 H new ATOM 0 HH22 ARG A 11 80.046 3.842 -5.076 1.00 1.00 H new ATOM 196 N LYS A 12 77.021 0.941 -12.092 1.00 1.00 N ATOM 197 CA LYS A 12 77.809 0.669 -13.325 1.00 1.00 C ATOM 198 C LYS A 12 76.864 0.498 -14.524 1.00 1.00 C ATOM 199 O LYS A 12 77.318 0.219 -15.633 1.00 1.00 O ATOM 200 CB LYS A 12 78.709 -0.578 -13.127 1.00 1.00 C ATOM 201 CG LYS A 12 80.041 -0.190 -12.433 1.00 1.00 C ATOM 202 CD LYS A 12 79.760 0.638 -11.160 1.00 1.00 C ATOM 203 CE LYS A 12 81.008 0.657 -10.244 1.00 1.00 C ATOM 204 NZ LYS A 12 82.241 0.640 -11.082 1.00 1.00 N ATOM 0 H LYS A 12 76.668 0.110 -11.617 1.00 1.00 H new ATOM 0 HA LYS A 12 78.462 1.518 -13.528 1.00 1.00 H new ATOM 0 HB2 LYS A 12 78.183 -1.320 -12.526 1.00 1.00 H new ATOM 0 HB3 LYS A 12 78.917 -1.039 -14.092 1.00 1.00 H new ATOM 0 HG2 LYS A 12 80.600 -1.089 -12.174 1.00 1.00 H new ATOM 0 HG3 LYS A 12 80.663 0.385 -13.119 1.00 1.00 H new ATOM 0 HD2 LYS A 12 79.486 1.657 -11.434 1.00 1.00 H new ATOM 0 HD3 LYS A 12 78.912 0.214 -10.622 1.00 1.00 H new ATOM 0 HE2 LYS A 12 80.996 1.546 -9.614 1.00 1.00 H new ATOM 0 HE3 LYS A 12 80.996 -0.206 -9.578 1.00 1.00 H new ATOM 0 HZ1 LYS A 12 83.049 0.971 -10.517 1.00 1.00 H new ATOM 0 HZ2 LYS A 12 82.423 -0.329 -11.412 1.00 1.00 H new ATOM 0 HZ3 LYS A 12 82.112 1.266 -11.902 1.00 1.00 H new ATOM 218 N CYS A 13 75.553 0.692 -14.310 1.00 1.00 N ATOM 219 CA CYS A 13 74.582 0.581 -15.412 1.00 1.00 C ATOM 220 C CYS A 13 75.068 1.409 -16.603 1.00 1.00 C ATOM 221 O CYS A 13 75.124 0.928 -17.735 1.00 1.00 O ATOM 222 CB CYS A 13 73.210 1.088 -14.956 1.00 1.00 C ATOM 223 SG CYS A 13 73.338 2.836 -14.503 1.00 1.00 S ATOM 0 H CYS A 13 75.146 0.922 -13.403 1.00 1.00 H new ATOM 0 HA CYS A 13 74.492 -0.465 -15.707 1.00 1.00 H new ATOM 0 HB2 CYS A 13 72.479 0.960 -15.754 1.00 1.00 H new ATOM 0 HB3 CYS A 13 72.859 0.505 -14.105 1.00 1.00 H new ATOM 0 HG CYS A 13 73.659 2.936 -13.247 1.00 1.00 H new ATOM 229 N THR A 14 75.464 2.644 -16.306 1.00 1.00 N ATOM 230 CA THR A 14 76.011 3.558 -17.309 1.00 1.00 C ATOM 231 C THR A 14 74.942 4.156 -18.233 1.00 1.00 C ATOM 232 O THR A 14 75.250 5.042 -19.029 1.00 1.00 O ATOM 233 CB THR A 14 77.094 2.822 -18.141 1.00 1.00 C ATOM 234 OG1 THR A 14 77.751 1.880 -17.309 1.00 1.00 O ATOM 235 CG2 THR A 14 78.133 3.813 -18.688 1.00 1.00 C ATOM 0 H THR A 14 75.416 3.040 -15.367 1.00 1.00 H new ATOM 0 HA THR A 14 76.452 4.398 -16.773 1.00 1.00 H new ATOM 0 HB THR A 14 76.611 2.323 -18.981 1.00 1.00 H new ATOM 0 HG1 THR A 14 77.222 1.056 -17.267 1.00 1.00 H new ATOM 0 HG21 THR A 14 78.881 3.273 -19.268 1.00 1.00 H new ATOM 0 HG22 THR A 14 77.637 4.544 -19.327 1.00 1.00 H new ATOM 0 HG23 THR A 14 78.618 4.326 -17.858 1.00 1.00 H new ATOM 243 N THR A 15 73.688 3.693 -18.137 1.00 1.00 N ATOM 244 CA THR A 15 72.607 4.232 -18.990 1.00 1.00 C ATOM 245 C THR A 15 71.312 4.374 -18.197 1.00 1.00 C ATOM 246 O THR A 15 70.943 3.503 -17.411 1.00 1.00 O ATOM 247 CB THR A 15 72.377 3.310 -20.207 1.00 1.00 C ATOM 248 OG1 THR A 15 72.369 1.961 -19.775 1.00 1.00 O ATOM 249 CG2 THR A 15 73.505 3.495 -21.235 1.00 1.00 C ATOM 0 H THR A 15 73.395 2.960 -17.491 1.00 1.00 H new ATOM 0 HA THR A 15 72.910 5.219 -19.341 1.00 1.00 H new ATOM 0 HB THR A 15 71.423 3.565 -20.669 1.00 1.00 H new ATOM 0 HG1 THR A 15 73.084 1.468 -20.229 1.00 1.00 H new ATOM 0 HG21 THR A 15 73.331 2.839 -22.088 1.00 1.00 H new ATOM 0 HG22 THR A 15 73.524 4.531 -21.572 1.00 1.00 H new ATOM 0 HG23 THR A 15 74.461 3.246 -20.775 1.00 1.00 H new ATOM 257 N ILE A 16 70.638 5.493 -18.424 1.00 1.00 N ATOM 258 CA ILE A 16 69.381 5.744 -17.722 1.00 1.00 C ATOM 259 C ILE A 16 68.285 4.838 -18.287 1.00 1.00 C ATOM 260 O ILE A 16 67.653 4.088 -17.542 1.00 1.00 O ATOM 261 CB ILE A 16 68.952 7.228 -17.864 1.00 1.00 C ATOM 262 CG1 ILE A 16 70.185 8.149 -17.683 1.00 1.00 C ATOM 263 CG2 ILE A 16 67.875 7.545 -16.809 1.00 1.00 C ATOM 264 CD1 ILE A 16 69.761 9.616 -17.477 1.00 1.00 C ATOM 0 H ILE A 16 70.928 6.226 -19.071 1.00 1.00 H new ATOM 0 HA ILE A 16 69.530 5.527 -16.664 1.00 1.00 H new ATOM 0 HB ILE A 16 68.537 7.402 -18.857 1.00 1.00 H new ATOM 0 HG12 ILE A 16 70.770 7.813 -16.827 1.00 1.00 H new ATOM 0 HG13 ILE A 16 70.830 8.074 -18.559 1.00 1.00 H new ATOM 0 HG21 ILE A 16 67.569 8.587 -16.903 1.00 1.00 H new ATOM 0 HG22 ILE A 16 67.012 6.898 -16.964 1.00 1.00 H new ATOM 0 HG23 ILE A 16 68.281 7.375 -15.812 1.00 1.00 H new ATOM 0 HD11 ILE A 16 70.648 10.237 -17.353 1.00 1.00 H new ATOM 0 HD12 ILE A 16 69.198 9.957 -18.345 1.00 1.00 H new ATOM 0 HD13 ILE A 16 69.137 9.693 -16.587 1.00 1.00 H new ATOM 276 N ASP A 17 67.999 4.969 -19.574 1.00 1.00 N ATOM 277 CA ASP A 17 66.901 4.216 -20.179 1.00 1.00 C ATOM 278 C ASP A 17 67.000 2.721 -19.869 1.00 1.00 C ATOM 279 O ASP A 17 66.005 1.996 -19.864 1.00 1.00 O ATOM 280 CB ASP A 17 66.883 4.426 -21.696 1.00 1.00 C ATOM 281 CG ASP A 17 68.175 3.894 -22.308 1.00 1.00 C ATOM 282 OD1 ASP A 17 69.151 3.790 -21.583 1.00 1.00 O ATOM 283 OD2 ASP A 17 68.169 3.599 -23.491 1.00 1.00 O ATOM 0 H ASP A 17 68.503 5.581 -20.216 1.00 1.00 H new ATOM 0 HA ASP A 17 65.973 4.591 -19.747 1.00 1.00 H new ATOM 0 HB2 ASP A 17 66.026 3.914 -22.133 1.00 1.00 H new ATOM 0 HB3 ASP A 17 66.772 5.486 -21.924 1.00 1.00 H new ATOM 288 N THR A 18 68.229 2.302 -19.558 1.00 1.00 N ATOM 289 CA THR A 18 68.493 0.898 -19.174 1.00 1.00 C ATOM 290 C THR A 18 68.057 0.685 -17.726 1.00 1.00 C ATOM 291 O THR A 18 67.448 -0.332 -17.392 1.00 1.00 O ATOM 292 CB THR A 18 69.955 0.512 -19.378 1.00 1.00 C ATOM 293 OG1 THR A 18 70.383 0.949 -20.659 1.00 1.00 O ATOM 294 CG2 THR A 18 70.112 -1.004 -19.273 1.00 1.00 C ATOM 0 H THR A 18 69.054 2.901 -19.562 1.00 1.00 H new ATOM 0 HA THR A 18 67.913 0.245 -19.825 1.00 1.00 H new ATOM 0 HB THR A 18 70.564 0.986 -18.608 1.00 1.00 H new ATOM 0 HG1 THR A 18 71.335 1.180 -20.625 1.00 1.00 H new ATOM 0 HG21 THR A 18 71.158 -1.272 -19.420 1.00 1.00 H new ATOM 0 HG22 THR A 18 69.787 -1.336 -18.287 1.00 1.00 H new ATOM 0 HG23 THR A 18 69.503 -1.487 -20.037 1.00 1.00 H new ATOM 302 N LEU A 19 68.421 1.630 -16.864 1.00 1.00 N ATOM 303 CA LEU A 19 68.119 1.523 -15.432 1.00 1.00 C ATOM 304 C LEU A 19 66.673 1.050 -15.220 1.00 1.00 C ATOM 305 O LEU A 19 66.389 0.257 -14.340 1.00 1.00 O ATOM 306 CB LEU A 19 68.303 2.902 -14.765 1.00 1.00 C ATOM 307 CG LEU A 19 68.342 2.758 -13.209 1.00 1.00 C ATOM 308 CD1 LEU A 19 69.763 2.415 -12.724 1.00 1.00 C ATOM 309 CD2 LEU A 19 67.908 4.076 -12.538 1.00 1.00 C ATOM 0 H LEU A 19 68.924 2.478 -17.127 1.00 1.00 H new ATOM 0 HA LEU A 19 68.798 0.797 -14.985 1.00 1.00 H new ATOM 0 HB2 LEU A 19 69.227 3.362 -15.117 1.00 1.00 H new ATOM 0 HB3 LEU A 19 67.487 3.564 -15.054 1.00 1.00 H new ATOM 0 HG LEU A 19 67.658 1.954 -12.937 1.00 1.00 H new ATOM 0 HD11 LEU A 19 69.764 2.320 -11.638 1.00 1.00 H new ATOM 0 HD12 LEU A 19 70.083 1.474 -13.171 1.00 1.00 H new ATOM 0 HD13 LEU A 19 70.450 3.208 -13.019 1.00 1.00 H new ATOM 0 HD21 LEU A 19 67.940 3.961 -11.455 1.00 1.00 H new ATOM 0 HD22 LEU A 19 68.584 4.877 -12.838 1.00 1.00 H new ATOM 0 HD23 LEU A 19 66.892 4.324 -12.846 1.00 1.00 H new ATOM 321 N GLU A 20 65.798 1.478 -16.110 1.00 1.00 N ATOM 322 CA GLU A 20 64.407 1.034 -16.078 1.00 1.00 C ATOM 323 C GLU A 20 64.364 -0.469 -16.351 1.00 1.00 C ATOM 324 O GLU A 20 63.729 -1.230 -15.621 1.00 1.00 O ATOM 325 CB GLU A 20 63.631 1.781 -17.163 1.00 1.00 C ATOM 326 CG GLU A 20 63.460 3.255 -16.758 1.00 1.00 C ATOM 327 CD GLU A 20 62.408 3.383 -15.659 1.00 1.00 C ATOM 328 OE1 GLU A 20 61.331 2.838 -15.833 1.00 1.00 O ATOM 329 OE2 GLU A 20 62.697 4.023 -14.661 1.00 1.00 O ATOM 0 H GLU A 20 66.019 2.130 -16.863 1.00 1.00 H new ATOM 0 HA GLU A 20 63.961 1.238 -15.104 1.00 1.00 H new ATOM 0 HB2 GLU A 20 64.161 1.714 -18.113 1.00 1.00 H new ATOM 0 HB3 GLU A 20 62.655 1.319 -17.309 1.00 1.00 H new ATOM 0 HG2 GLU A 20 64.411 3.656 -16.409 1.00 1.00 H new ATOM 0 HG3 GLU A 20 63.164 3.846 -17.625 1.00 1.00 H new ATOM 336 N ARG A 21 64.974 -0.863 -17.454 1.00 1.00 N ATOM 337 CA ARG A 21 64.915 -2.268 -17.865 1.00 1.00 C ATOM 338 C ARG A 21 65.289 -3.189 -16.692 1.00 1.00 C ATOM 339 O ARG A 21 64.574 -4.150 -16.412 1.00 1.00 O ATOM 340 CB ARG A 21 65.863 -2.525 -19.040 1.00 1.00 C ATOM 341 CG ARG A 21 65.622 -3.948 -19.575 1.00 1.00 C ATOM 342 CD ARG A 21 66.477 -4.218 -20.822 1.00 1.00 C ATOM 343 NE ARG A 21 66.167 -5.540 -21.359 1.00 1.00 N ATOM 344 CZ ARG A 21 66.700 -5.963 -22.501 1.00 1.00 C ATOM 345 NH1 ARG A 21 67.523 -5.196 -23.162 1.00 1.00 N ATOM 346 NH2 ARG A 21 66.401 -7.148 -22.961 1.00 1.00 N ATOM 0 H ARG A 21 65.506 -0.252 -18.074 1.00 1.00 H new ATOM 0 HA ARG A 21 63.894 -2.485 -18.178 1.00 1.00 H new ATOM 0 HB2 ARG A 21 65.693 -1.792 -19.829 1.00 1.00 H new ATOM 0 HB3 ARG A 21 66.899 -2.413 -18.720 1.00 1.00 H new ATOM 0 HG2 ARG A 21 65.861 -4.677 -18.801 1.00 1.00 H new ATOM 0 HG3 ARG A 21 64.567 -4.075 -19.818 1.00 1.00 H new ATOM 0 HD2 ARG A 21 66.286 -3.455 -21.577 1.00 1.00 H new ATOM 0 HD3 ARG A 21 67.535 -4.158 -20.568 1.00 1.00 H new ATOM 0 HE ARG A 21 65.529 -6.151 -20.848 1.00 1.00 H new ATOM 0 HH11 ARG A 21 67.758 -4.271 -22.803 1.00 1.00 H new ATOM 0 HH12 ARG A 21 67.931 -5.522 -24.038 1.00 1.00 H new ATOM 0 HH21 ARG A 21 65.759 -7.749 -22.444 1.00 1.00 H new ATOM 0 HH22 ARG A 21 66.810 -7.473 -23.837 1.00 1.00 H new ATOM 360 N VAL A 22 66.394 -2.906 -16.011 1.00 1.00 N ATOM 361 CA VAL A 22 66.815 -3.738 -14.880 1.00 1.00 C ATOM 362 C VAL A 22 65.818 -3.633 -13.700 1.00 1.00 C ATOM 363 O VAL A 22 65.434 -4.637 -13.104 1.00 1.00 O ATOM 364 CB VAL A 22 68.227 -3.280 -14.455 1.00 1.00 C ATOM 365 CG1 VAL A 22 68.629 -3.916 -13.116 1.00 1.00 C ATOM 366 CG2 VAL A 22 69.235 -3.683 -15.542 1.00 1.00 C ATOM 0 H VAL A 22 67.010 -2.119 -16.215 1.00 1.00 H new ATOM 0 HA VAL A 22 66.834 -4.786 -15.179 1.00 1.00 H new ATOM 0 HB VAL A 22 68.223 -2.197 -14.331 1.00 1.00 H new ATOM 0 HG11 VAL A 22 69.627 -3.578 -12.838 1.00 1.00 H new ATOM 0 HG12 VAL A 22 67.918 -3.620 -12.345 1.00 1.00 H new ATOM 0 HG13 VAL A 22 68.628 -5.002 -13.214 1.00 1.00 H new ATOM 0 HG21 VAL A 22 70.235 -3.362 -15.248 1.00 1.00 H new ATOM 0 HG22 VAL A 22 69.223 -4.766 -15.666 1.00 1.00 H new ATOM 0 HG23 VAL A 22 68.964 -3.207 -16.484 1.00 1.00 H new ATOM 376 N ILE A 23 65.502 -2.403 -13.315 1.00 1.00 N ATOM 377 CA ILE A 23 64.652 -2.187 -12.127 1.00 1.00 C ATOM 378 C ILE A 23 63.416 -3.119 -12.154 1.00 1.00 C ATOM 379 O ILE A 23 63.141 -3.788 -11.159 1.00 1.00 O ATOM 380 CB ILE A 23 64.235 -0.694 -11.995 1.00 1.00 C ATOM 381 CG1 ILE A 23 65.455 0.157 -11.543 1.00 1.00 C ATOM 382 CG2 ILE A 23 63.115 -0.534 -10.941 1.00 1.00 C ATOM 383 CD1 ILE A 23 65.202 1.639 -11.845 1.00 1.00 C ATOM 0 H ILE A 23 65.807 -1.552 -13.787 1.00 1.00 H new ATOM 0 HA ILE A 23 65.240 -2.440 -11.244 1.00 1.00 H new ATOM 0 HB ILE A 23 63.875 -0.356 -12.967 1.00 1.00 H new ATOM 0 HG12 ILE A 23 65.629 0.020 -10.476 1.00 1.00 H new ATOM 0 HG13 ILE A 23 66.354 -0.179 -12.059 1.00 1.00 H new ATOM 0 HG21 ILE A 23 62.837 0.517 -10.863 1.00 1.00 H new ATOM 0 HG22 ILE A 23 62.246 -1.118 -11.242 1.00 1.00 H new ATOM 0 HG23 ILE A 23 63.472 -0.888 -9.974 1.00 1.00 H new ATOM 0 HD11 ILE A 23 66.062 2.227 -11.525 1.00 1.00 H new ATOM 0 HD12 ILE A 23 65.050 1.771 -12.916 1.00 1.00 H new ATOM 0 HD13 ILE A 23 64.314 1.973 -11.309 1.00 1.00 H new ATOM 395 N GLU A 24 62.686 -3.188 -13.260 1.00 1.00 N ATOM 396 CA GLU A 24 61.517 -4.079 -13.314 1.00 1.00 C ATOM 397 C GLU A 24 61.952 -5.543 -13.128 1.00 1.00 C ATOM 398 O GLU A 24 61.247 -6.354 -12.527 1.00 1.00 O ATOM 399 CB GLU A 24 60.799 -3.914 -14.659 1.00 1.00 C ATOM 400 CG GLU A 24 59.635 -4.906 -14.758 1.00 1.00 C ATOM 401 CD GLU A 24 58.741 -4.551 -15.942 1.00 1.00 C ATOM 402 OE1 GLU A 24 58.962 -3.509 -16.535 1.00 1.00 O ATOM 403 OE2 GLU A 24 57.849 -5.329 -16.239 1.00 1.00 O ATOM 0 H GLU A 24 62.868 -2.658 -14.112 1.00 1.00 H new ATOM 0 HA GLU A 24 60.834 -3.812 -12.508 1.00 1.00 H new ATOM 0 HB2 GLU A 24 60.428 -2.894 -14.759 1.00 1.00 H new ATOM 0 HB3 GLU A 24 61.500 -4.080 -15.477 1.00 1.00 H new ATOM 0 HG2 GLU A 24 60.020 -5.919 -14.874 1.00 1.00 H new ATOM 0 HG3 GLU A 24 59.054 -4.889 -13.836 1.00 1.00 H new ATOM 410 N LYS A 25 63.128 -5.845 -13.663 1.00 1.00 N ATOM 411 CA LYS A 25 63.648 -7.219 -13.551 1.00 1.00 C ATOM 412 C LYS A 25 63.713 -7.571 -12.051 1.00 1.00 C ATOM 413 O LYS A 25 63.130 -8.563 -11.621 1.00 1.00 O ATOM 414 CB LYS A 25 65.032 -7.386 -14.249 1.00 1.00 C ATOM 415 CG LYS A 25 65.354 -8.895 -14.397 1.00 1.00 C ATOM 416 CD LYS A 25 66.713 -9.125 -15.112 1.00 1.00 C ATOM 417 CE LYS A 25 66.745 -8.422 -16.485 1.00 1.00 C ATOM 418 NZ LYS A 25 67.752 -9.088 -17.360 1.00 1.00 N ATOM 0 H LYS A 25 63.728 -5.190 -14.164 1.00 1.00 H new ATOM 0 HA LYS A 25 62.982 -7.909 -14.069 1.00 1.00 H new ATOM 0 HB2 LYS A 25 65.018 -6.908 -15.228 1.00 1.00 H new ATOM 0 HB3 LYS A 25 65.809 -6.893 -13.665 1.00 1.00 H new ATOM 0 HG2 LYS A 25 65.378 -9.360 -13.412 1.00 1.00 H new ATOM 0 HG3 LYS A 25 64.559 -9.383 -14.961 1.00 1.00 H new ATOM 0 HD2 LYS A 25 67.524 -8.748 -14.488 1.00 1.00 H new ATOM 0 HD3 LYS A 25 66.882 -10.194 -15.243 1.00 1.00 H new ATOM 0 HE2 LYS A 25 65.760 -8.463 -16.950 1.00 1.00 H new ATOM 0 HE3 LYS A 25 66.995 -7.368 -16.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 67.774 -8.615 -18.286 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 68.691 -9.027 -16.917 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 67.494 -10.087 -17.488 1.00 1.00 H new ATOM 432 N ASN A 26 64.426 -6.752 -11.272 1.00 1.00 N ATOM 433 CA ASN A 26 64.588 -6.965 -9.832 1.00 1.00 C ATOM 434 C ASN A 26 63.250 -7.225 -9.137 1.00 1.00 C ATOM 435 O ASN A 26 63.156 -7.939 -8.149 1.00 1.00 O ATOM 436 CB ASN A 26 65.175 -5.672 -9.246 1.00 1.00 C ATOM 437 CG ASN A 26 66.612 -5.492 -9.719 1.00 1.00 C ATOM 438 OD1 ASN A 26 66.846 -4.889 -10.847 1.00 1.00 O flip ATOM 439 ND2 ASN A 26 67.547 -5.915 -9.040 1.00 1.00 N flip ATOM 0 H ASN A 26 64.907 -5.923 -11.622 1.00 1.00 H new ATOM 0 HA ASN A 26 65.228 -7.833 -9.675 1.00 1.00 H new ATOM 0 HB2 ASN A 26 64.572 -4.817 -9.553 1.00 1.00 H new ATOM 0 HB3 ASN A 26 65.144 -5.709 -8.157 1.00 1.00 H new ATOM 0 HD21 ASN A 26 67.362 -6.388 -8.155 1.00 1.00 H new ATOM 0 HD22 ASN A 26 68.507 -5.793 -9.362 1.00 1.00 H new ATOM 446 N LYS A 27 62.231 -6.600 -9.670 1.00 1.00 N ATOM 447 CA LYS A 27 60.913 -6.730 -9.053 1.00 1.00 C ATOM 448 C LYS A 27 60.533 -8.224 -8.961 1.00 1.00 C ATOM 449 O LYS A 27 60.345 -8.767 -7.873 1.00 1.00 O ATOM 450 CB LYS A 27 59.898 -5.962 -9.913 1.00 1.00 C ATOM 451 CG LYS A 27 58.624 -5.634 -9.107 1.00 1.00 C ATOM 452 CD LYS A 27 57.698 -4.803 -9.996 1.00 1.00 C ATOM 453 CE LYS A 27 56.359 -4.592 -9.285 1.00 1.00 C ATOM 454 NZ LYS A 27 56.604 -4.116 -7.894 1.00 1.00 N ATOM 0 H LYS A 27 62.272 -6.012 -10.502 1.00 1.00 H new ATOM 0 HA LYS A 27 60.918 -6.316 -8.045 1.00 1.00 H new ATOM 0 HB2 LYS A 27 60.350 -5.039 -10.277 1.00 1.00 H new ATOM 0 HB3 LYS A 27 59.636 -6.556 -10.789 1.00 1.00 H new ATOM 0 HG2 LYS A 27 58.127 -6.551 -8.792 1.00 1.00 H new ATOM 0 HG3 LYS A 27 58.878 -5.082 -8.202 1.00 1.00 H new ATOM 0 HD2 LYS A 27 58.159 -3.841 -10.219 1.00 1.00 H new ATOM 0 HD3 LYS A 27 57.540 -5.309 -10.948 1.00 1.00 H new ATOM 0 HE2 LYS A 27 55.757 -3.864 -9.829 1.00 1.00 H new ATOM 0 HE3 LYS A 27 55.794 -5.524 -9.268 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 55.751 -3.642 -7.534 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 56.833 -4.927 -7.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 57.399 -3.446 -7.891 1.00 1.00 H new ATOM 468 N TYR A 28 60.369 -8.841 -10.117 1.00 1.00 N ATOM 469 CA TYR A 28 59.948 -10.239 -10.199 1.00 1.00 C ATOM 470 C TYR A 28 60.982 -11.215 -9.613 1.00 1.00 C ATOM 471 O TYR A 28 60.842 -12.426 -9.783 1.00 1.00 O ATOM 472 CB TYR A 28 59.627 -10.594 -11.671 1.00 1.00 C ATOM 473 CG TYR A 28 58.268 -10.026 -12.057 1.00 1.00 C ATOM 474 CD1 TYR A 28 57.104 -10.703 -11.673 1.00 1.00 C ATOM 475 CD2 TYR A 28 58.174 -8.828 -12.779 1.00 1.00 C ATOM 476 CE1 TYR A 28 55.848 -10.186 -12.010 1.00 1.00 C ATOM 477 CE2 TYR A 28 56.916 -8.312 -13.117 1.00 1.00 C ATOM 478 CZ TYR A 28 55.754 -8.991 -12.732 1.00 1.00 C ATOM 479 OH TYR A 28 54.515 -8.482 -13.063 1.00 1.00 O ATOM 0 H TYR A 28 60.521 -8.397 -11.022 1.00 1.00 H new ATOM 0 HA TYR A 28 59.052 -10.348 -9.588 1.00 1.00 H new ATOM 0 HB2 TYR A 28 60.399 -10.192 -12.328 1.00 1.00 H new ATOM 0 HB3 TYR A 28 59.629 -11.676 -11.802 1.00 1.00 H new ATOM 0 HD1 TYR A 28 57.176 -11.625 -11.116 1.00 1.00 H new ATOM 0 HD2 TYR A 28 59.071 -8.303 -13.074 1.00 1.00 H new ATOM 0 HE1 TYR A 28 54.951 -10.709 -11.713 1.00 1.00 H new ATOM 0 HE2 TYR A 28 56.843 -7.390 -13.675 1.00 1.00 H new ATOM 0 HH TYR A 28 54.627 -7.647 -13.563 1.00 1.00 H new ATOM 489 N GLU A 29 62.017 -10.712 -8.930 1.00 1.00 N ATOM 490 CA GLU A 29 63.044 -11.605 -8.350 1.00 1.00 C ATOM 491 C GLU A 29 63.635 -11.042 -7.053 1.00 1.00 C ATOM 492 O GLU A 29 64.502 -11.669 -6.442 1.00 1.00 O ATOM 493 CB GLU A 29 64.151 -11.835 -9.379 1.00 1.00 C ATOM 494 CG GLU A 29 64.889 -10.532 -9.649 1.00 1.00 C ATOM 495 CD GLU A 29 65.831 -10.696 -10.840 1.00 1.00 C ATOM 496 OE1 GLU A 29 65.893 -11.790 -11.377 1.00 1.00 O ATOM 497 OE2 GLU A 29 66.477 -9.725 -11.196 1.00 1.00 O ATOM 0 H GLU A 29 62.170 -9.717 -8.764 1.00 1.00 H new ATOM 0 HA GLU A 29 62.565 -12.551 -8.098 1.00 1.00 H new ATOM 0 HB2 GLU A 29 64.848 -12.588 -9.013 1.00 1.00 H new ATOM 0 HB3 GLU A 29 63.724 -12.219 -10.305 1.00 1.00 H new ATOM 0 HG2 GLU A 29 64.173 -9.735 -9.849 1.00 1.00 H new ATOM 0 HG3 GLU A 29 65.456 -10.237 -8.766 1.00 1.00 H new ATOM 504 N LEU A 30 63.131 -9.881 -6.608 1.00 1.00 N ATOM 505 CA LEU A 30 63.565 -9.245 -5.350 1.00 1.00 C ATOM 506 C LEU A 30 62.320 -9.217 -4.463 1.00 1.00 C ATOM 507 O LEU A 30 61.733 -10.278 -4.279 1.00 1.00 O ATOM 508 CB LEU A 30 64.149 -7.847 -5.662 1.00 1.00 C ATOM 509 CG LEU A 30 64.947 -7.262 -4.477 1.00 1.00 C ATOM 510 CD1 LEU A 30 66.290 -8.010 -4.268 1.00 1.00 C ATOM 511 CD2 LEU A 30 65.246 -5.783 -4.781 1.00 1.00 C ATOM 0 H LEU A 30 62.413 -9.356 -7.107 1.00 1.00 H new ATOM 0 HA LEU A 30 64.362 -9.780 -4.833 1.00 1.00 H new ATOM 0 HB2 LEU A 30 64.798 -7.915 -6.535 1.00 1.00 H new ATOM 0 HB3 LEU A 30 63.337 -7.167 -5.920 1.00 1.00 H new ATOM 0 HG LEU A 30 64.353 -7.371 -3.569 1.00 1.00 H new ATOM 0 HD11 LEU A 30 66.824 -7.570 -3.426 1.00 1.00 H new ATOM 0 HD12 LEU A 30 66.092 -9.062 -4.063 1.00 1.00 H new ATOM 0 HD13 LEU A 30 66.899 -7.924 -5.168 1.00 1.00 H new ATOM 0 HD21 LEU A 30 65.810 -5.349 -3.956 1.00 1.00 H new ATOM 0 HD22 LEU A 30 65.831 -5.711 -5.698 1.00 1.00 H new ATOM 0 HD23 LEU A 30 64.309 -5.240 -4.905 1.00 1.00 H new ATOM 523 N SER A 31 61.843 -8.062 -3.967 1.00 1.00 N ATOM 524 CA SER A 31 60.599 -8.080 -3.189 1.00 1.00 C ATOM 525 C SER A 31 60.232 -6.665 -2.738 1.00 1.00 C ATOM 526 O SER A 31 61.092 -5.811 -2.600 1.00 1.00 O ATOM 527 CB SER A 31 60.748 -9.017 -1.969 1.00 1.00 C ATOM 528 OG SER A 31 62.067 -8.896 -1.450 1.00 1.00 O ATOM 0 H SER A 31 62.277 -7.147 -4.084 1.00 1.00 H new ATOM 0 HA SER A 31 59.795 -8.458 -3.821 1.00 1.00 H new ATOM 0 HB2 SER A 31 60.017 -8.757 -1.203 1.00 1.00 H new ATOM 0 HB3 SER A 31 60.551 -10.049 -2.261 1.00 1.00 H new ATOM 0 HG SER A 31 62.391 -9.778 -1.170 1.00 1.00 H new ATOM 534 N ASP A 32 58.965 -6.408 -2.504 1.00 1.00 N ATOM 535 CA ASP A 32 58.576 -5.061 -2.072 1.00 1.00 C ATOM 536 C ASP A 32 59.446 -4.608 -0.871 1.00 1.00 C ATOM 537 O ASP A 32 60.061 -3.542 -0.897 1.00 1.00 O ATOM 538 CB ASP A 32 57.109 -5.109 -1.650 1.00 1.00 C ATOM 539 CG ASP A 32 56.667 -3.771 -1.063 1.00 1.00 C ATOM 540 OD1 ASP A 32 57.072 -2.749 -1.593 1.00 1.00 O ATOM 541 OD2 ASP A 32 55.925 -3.787 -0.094 1.00 1.00 O ATOM 0 H ASP A 32 58.202 -7.078 -2.597 1.00 1.00 H new ATOM 0 HA ASP A 32 58.721 -4.352 -2.887 1.00 1.00 H new ATOM 0 HB2 ASP A 32 56.487 -5.357 -2.510 1.00 1.00 H new ATOM 0 HB3 ASP A 32 56.964 -5.899 -0.914 1.00 1.00 H new ATOM 546 N ASP A 33 59.394 -5.389 0.207 1.00 1.00 N ATOM 547 CA ASP A 33 60.065 -5.063 1.478 1.00 1.00 C ATOM 548 C ASP A 33 61.516 -4.600 1.279 1.00 1.00 C ATOM 549 O ASP A 33 62.100 -3.788 1.996 1.00 1.00 O ATOM 550 CB ASP A 33 60.171 -6.394 2.236 1.00 1.00 C ATOM 551 CG ASP A 33 60.748 -6.157 3.627 1.00 1.00 C ATOM 552 OD1 ASP A 33 61.874 -5.698 3.707 1.00 1.00 O ATOM 553 OD2 ASP A 33 60.055 -6.439 4.591 1.00 1.00 O ATOM 0 H ASP A 33 58.884 -6.272 0.230 1.00 1.00 H new ATOM 0 HA ASP A 33 59.504 -4.273 1.978 1.00 1.00 H new ATOM 0 HB2 ASP A 33 59.187 -6.856 2.315 1.00 1.00 H new ATOM 0 HB3 ASP A 33 60.805 -7.087 1.683 1.00 1.00 H new ATOM 558 N GLU A 34 62.006 -5.228 0.225 1.00 1.00 N ATOM 559 CA GLU A 34 63.363 -5.062 -0.291 1.00 1.00 C ATOM 560 C GLU A 34 63.486 -3.823 -1.182 1.00 1.00 C ATOM 561 O GLU A 34 64.468 -3.090 -1.099 1.00 1.00 O ATOM 562 CB GLU A 34 63.828 -6.346 -1.005 1.00 1.00 C ATOM 563 CG GLU A 34 64.041 -7.473 0.018 1.00 1.00 C ATOM 564 CD GLU A 34 64.677 -8.675 -0.662 1.00 1.00 C ATOM 565 OE1 GLU A 34 65.477 -8.464 -1.552 1.00 1.00 O ATOM 566 OE2 GLU A 34 64.357 -9.788 -0.280 1.00 1.00 O ATOM 0 H GLU A 34 61.454 -5.892 -0.318 1.00 1.00 H new ATOM 0 HA GLU A 34 64.030 -4.894 0.554 1.00 1.00 H new ATOM 0 HB2 GLU A 34 63.086 -6.650 -1.743 1.00 1.00 H new ATOM 0 HB3 GLU A 34 64.755 -6.155 -1.545 1.00 1.00 H new ATOM 0 HG2 GLU A 34 64.679 -7.123 0.830 1.00 1.00 H new ATOM 0 HG3 GLU A 34 63.087 -7.758 0.462 1.00 1.00 H new ATOM 573 N LEU A 35 62.545 -3.661 -2.106 1.00 1.00 N ATOM 574 CA LEU A 35 62.624 -2.589 -3.100 1.00 1.00 C ATOM 575 C LEU A 35 63.094 -1.256 -2.477 1.00 1.00 C ATOM 576 O LEU A 35 63.563 -0.380 -3.205 1.00 1.00 O ATOM 577 CB LEU A 35 61.206 -2.394 -3.767 1.00 1.00 C ATOM 578 CG LEU A 35 61.087 -3.022 -5.188 1.00 1.00 C ATOM 579 CD1 LEU A 35 62.142 -2.462 -6.170 1.00 1.00 C ATOM 580 CD2 LEU A 35 61.184 -4.547 -5.115 1.00 1.00 C ATOM 0 H LEU A 35 61.720 -4.255 -2.190 1.00 1.00 H new ATOM 0 HA LEU A 35 63.360 -2.878 -3.850 1.00 1.00 H new ATOM 0 HB2 LEU A 35 60.447 -2.835 -3.121 1.00 1.00 H new ATOM 0 HB3 LEU A 35 60.989 -1.328 -3.832 1.00 1.00 H new ATOM 0 HG LEU A 35 60.106 -2.746 -5.575 1.00 1.00 H new ATOM 0 HD11 LEU A 35 62.016 -2.932 -7.146 1.00 1.00 H new ATOM 0 HD12 LEU A 35 62.013 -1.384 -6.267 1.00 1.00 H new ATOM 0 HD13 LEU A 35 63.141 -2.675 -5.791 1.00 1.00 H new ATOM 0 HD21 LEU A 35 61.099 -4.965 -6.118 1.00 1.00 H new ATOM 0 HD22 LEU A 35 62.144 -4.830 -4.684 1.00 1.00 H new ATOM 0 HD23 LEU A 35 60.378 -4.933 -4.491 1.00 1.00 H new ATOM 592 N GLU A 36 62.940 -1.067 -1.157 1.00 1.00 N ATOM 593 CA GLU A 36 63.339 0.217 -0.566 1.00 1.00 C ATOM 594 C GLU A 36 64.813 0.458 -0.913 1.00 1.00 C ATOM 595 O GLU A 36 65.256 1.535 -1.274 1.00 1.00 O ATOM 596 CB GLU A 36 63.156 0.189 0.959 1.00 1.00 C ATOM 597 CG GLU A 36 61.665 0.166 1.322 1.00 1.00 C ATOM 598 CD GLU A 36 61.502 0.277 2.833 1.00 1.00 C ATOM 599 OE1 GLU A 36 62.376 0.850 3.462 1.00 1.00 O ATOM 600 OE2 GLU A 36 60.507 -0.212 3.339 1.00 1.00 O ATOM 0 H GLU A 36 62.560 -1.753 -0.505 1.00 1.00 H new ATOM 0 HA GLU A 36 62.717 1.019 -0.963 1.00 1.00 H new ATOM 0 HB2 GLU A 36 63.651 -0.689 1.374 1.00 1.00 H new ATOM 0 HB3 GLU A 36 63.631 1.063 1.404 1.00 1.00 H new ATOM 0 HG2 GLU A 36 61.148 0.990 0.829 1.00 1.00 H new ATOM 0 HG3 GLU A 36 61.208 -0.757 0.964 1.00 1.00 H new ATOM 607 N LEU A 37 65.519 -0.654 -0.750 1.00 1.00 N ATOM 608 CA LEU A 37 66.963 -0.723 -0.995 1.00 1.00 C ATOM 609 C LEU A 37 67.226 -0.186 -2.401 1.00 1.00 C ATOM 610 O LEU A 37 68.035 0.715 -2.587 1.00 1.00 O ATOM 611 CB LEU A 37 67.442 -2.196 -0.935 1.00 1.00 C ATOM 612 CG LEU A 37 67.440 -2.725 0.531 1.00 1.00 C ATOM 613 CD1 LEU A 37 67.344 -4.259 0.537 1.00 1.00 C ATOM 614 CD2 LEU A 37 68.737 -2.325 1.264 1.00 1.00 C ATOM 0 H LEU A 37 65.110 -1.537 -0.444 1.00 1.00 H new ATOM 0 HA LEU A 37 67.494 -0.141 -0.242 1.00 1.00 H new ATOM 0 HB2 LEU A 37 66.793 -2.819 -1.551 1.00 1.00 H new ATOM 0 HB3 LEU A 37 68.446 -2.273 -1.352 1.00 1.00 H new ATOM 0 HG LEU A 37 66.582 -2.285 1.039 1.00 1.00 H new ATOM 0 HD11 LEU A 37 67.343 -4.619 1.566 1.00 1.00 H new ATOM 0 HD12 LEU A 37 66.422 -4.568 0.044 1.00 1.00 H new ATOM 0 HD13 LEU A 37 68.198 -4.679 0.006 1.00 1.00 H new ATOM 0 HD21 LEU A 37 68.710 -2.706 2.285 1.00 1.00 H new ATOM 0 HD22 LEU A 37 69.595 -2.747 0.741 1.00 1.00 H new ATOM 0 HD23 LEU A 37 68.823 -1.239 1.285 1.00 1.00 H new ATOM 626 N PHE A 38 66.547 -0.755 -3.377 1.00 1.00 N ATOM 627 CA PHE A 38 66.705 -0.370 -4.779 1.00 1.00 C ATOM 628 C PHE A 38 66.294 1.100 -5.026 1.00 1.00 C ATOM 629 O PHE A 38 66.912 1.810 -5.811 1.00 1.00 O ATOM 630 CB PHE A 38 65.826 -1.358 -5.642 1.00 1.00 C ATOM 631 CG PHE A 38 66.640 -2.030 -6.734 1.00 1.00 C ATOM 632 CD1 PHE A 38 67.519 -3.062 -6.402 1.00 1.00 C ATOM 633 CD2 PHE A 38 66.519 -1.614 -8.056 1.00 1.00 C ATOM 634 CE1 PHE A 38 68.281 -3.680 -7.392 1.00 1.00 C ATOM 635 CE2 PHE A 38 67.274 -2.230 -9.051 1.00 1.00 C ATOM 636 CZ PHE A 38 68.161 -3.262 -8.722 1.00 1.00 C ATOM 0 H PHE A 38 65.867 -1.500 -3.227 1.00 1.00 H new ATOM 0 HA PHE A 38 67.755 -0.440 -5.064 1.00 1.00 H new ATOM 0 HB2 PHE A 38 65.391 -2.118 -4.993 1.00 1.00 H new ATOM 0 HB3 PHE A 38 64.998 -0.810 -6.091 1.00 1.00 H new ATOM 0 HD1 PHE A 38 67.609 -3.383 -5.375 1.00 1.00 H new ATOM 0 HD2 PHE A 38 65.840 -0.814 -8.311 1.00 1.00 H new ATOM 0 HE1 PHE A 38 68.961 -4.478 -7.134 1.00 1.00 H new ATOM 0 HE2 PHE A 38 67.175 -1.911 -10.078 1.00 1.00 H new ATOM 0 HZ PHE A 38 68.751 -3.734 -9.493 1.00 1.00 H new ATOM 646 N TYR A 39 65.259 1.526 -4.318 1.00 1.00 N ATOM 647 CA TYR A 39 64.787 2.924 -4.455 1.00 1.00 C ATOM 648 C TYR A 39 65.737 3.869 -3.730 1.00 1.00 C ATOM 649 O TYR A 39 66.304 4.778 -4.338 1.00 1.00 O ATOM 650 CB TYR A 39 63.323 3.089 -4.005 1.00 1.00 C ATOM 651 CG TYR A 39 62.404 2.585 -5.111 1.00 1.00 C ATOM 652 CD1 TYR A 39 62.383 3.250 -6.350 1.00 1.00 C ATOM 653 CD2 TYR A 39 61.603 1.449 -4.915 1.00 1.00 C ATOM 654 CE1 TYR A 39 61.562 2.775 -7.384 1.00 1.00 C ATOM 655 CE2 TYR A 39 60.787 0.978 -5.950 1.00 1.00 C ATOM 656 CZ TYR A 39 60.767 1.639 -7.185 1.00 1.00 C ATOM 657 OH TYR A 39 59.961 1.173 -8.204 1.00 1.00 O ATOM 0 H TYR A 39 64.733 0.954 -3.657 1.00 1.00 H new ATOM 0 HA TYR A 39 64.797 3.189 -5.512 1.00 1.00 H new ATOM 0 HB2 TYR A 39 63.147 2.531 -3.086 1.00 1.00 H new ATOM 0 HB3 TYR A 39 63.112 4.136 -3.788 1.00 1.00 H new ATOM 0 HD1 TYR A 39 62.998 4.124 -6.505 1.00 1.00 H new ATOM 0 HD2 TYR A 39 61.616 0.938 -3.964 1.00 1.00 H new ATOM 0 HE1 TYR A 39 61.543 3.286 -8.335 1.00 1.00 H new ATOM 0 HE2 TYR A 39 60.172 0.104 -5.796 1.00 1.00 H new ATOM 0 HH TYR A 39 59.477 0.377 -7.900 1.00 1.00 H new ATOM 667 N SER A 40 65.912 3.653 -2.456 1.00 1.00 N ATOM 668 CA SER A 40 66.797 4.479 -1.659 1.00 1.00 C ATOM 669 C SER A 40 68.224 4.467 -2.223 1.00 1.00 C ATOM 670 O SER A 40 68.954 5.453 -2.122 1.00 1.00 O ATOM 671 CB SER A 40 66.799 3.925 -0.238 1.00 1.00 C ATOM 672 OG SER A 40 67.391 4.870 0.643 1.00 1.00 O ATOM 0 H SER A 40 65.451 2.906 -1.937 1.00 1.00 H new ATOM 0 HA SER A 40 66.445 5.511 -1.675 1.00 1.00 H new ATOM 0 HB2 SER A 40 65.779 3.707 0.079 1.00 1.00 H new ATOM 0 HB3 SER A 40 67.351 2.986 -0.204 1.00 1.00 H new ATOM 0 HG SER A 40 67.390 4.512 1.555 1.00 1.00 H new ATOM 678 N ALA A 41 68.614 3.320 -2.801 1.00 1.00 N ATOM 679 CA ALA A 41 69.983 3.187 -3.362 1.00 1.00 C ATOM 680 C ALA A 41 70.075 3.858 -4.737 1.00 1.00 C ATOM 681 O ALA A 41 70.936 4.702 -4.969 1.00 1.00 O ATOM 682 CB ALA A 41 70.400 1.721 -3.470 1.00 1.00 C ATOM 0 H ALA A 41 68.028 2.491 -2.895 1.00 1.00 H new ATOM 0 HA ALA A 41 70.666 3.689 -2.677 1.00 1.00 H new ATOM 0 HB1 ALA A 41 71.406 1.659 -3.884 1.00 1.00 H new ATOM 0 HB2 ALA A 41 70.386 1.265 -2.480 1.00 1.00 H new ATOM 0 HB3 ALA A 41 69.706 1.192 -4.123 1.00 1.00 H new ATOM 688 N ALA A 42 69.239 3.405 -5.663 1.00 1.00 N ATOM 689 CA ALA A 42 69.281 3.885 -7.048 1.00 1.00 C ATOM 690 C ALA A 42 69.296 5.413 -7.174 1.00 1.00 C ATOM 691 O ALA A 42 69.910 5.955 -8.087 1.00 1.00 O ATOM 692 CB ALA A 42 68.034 3.373 -7.778 1.00 1.00 C ATOM 0 H ALA A 42 68.520 2.704 -5.484 1.00 1.00 H new ATOM 0 HA ALA A 42 70.210 3.511 -7.479 1.00 1.00 H new ATOM 0 HB1 ALA A 42 68.049 3.721 -8.811 1.00 1.00 H new ATOM 0 HB2 ALA A 42 68.025 2.283 -7.762 1.00 1.00 H new ATOM 0 HB3 ALA A 42 67.141 3.750 -7.281 1.00 1.00 H new ATOM 698 N ASP A 43 68.592 6.110 -6.286 1.00 1.00 N ATOM 699 CA ASP A 43 68.537 7.573 -6.368 1.00 1.00 C ATOM 700 C ASP A 43 69.961 8.140 -6.397 1.00 1.00 C ATOM 701 O ASP A 43 70.279 9.024 -7.186 1.00 1.00 O ATOM 702 CB ASP A 43 67.730 8.128 -5.179 1.00 1.00 C ATOM 703 CG ASP A 43 67.171 9.521 -5.492 1.00 1.00 C ATOM 704 OD1 ASP A 43 67.405 10.003 -6.588 1.00 1.00 O ATOM 705 OD2 ASP A 43 66.512 10.080 -4.630 1.00 1.00 O ATOM 0 H ASP A 43 68.062 5.701 -5.517 1.00 1.00 H new ATOM 0 HA ASP A 43 68.035 7.877 -7.286 1.00 1.00 H new ATOM 0 HB2 ASP A 43 66.911 7.449 -4.943 1.00 1.00 H new ATOM 0 HB3 ASP A 43 68.367 8.178 -4.296 1.00 1.00 H new ATOM 710 N HIS A 44 70.785 7.648 -5.478 1.00 1.00 N ATOM 711 CA HIS A 44 72.172 8.116 -5.347 1.00 1.00 C ATOM 712 C HIS A 44 72.818 8.231 -6.743 1.00 1.00 C ATOM 713 O HIS A 44 73.510 9.200 -7.056 1.00 1.00 O ATOM 714 CB HIS A 44 72.949 7.110 -4.502 1.00 1.00 C ATOM 715 CG HIS A 44 72.414 7.114 -3.095 1.00 1.00 C ATOM 716 ND1 HIS A 44 71.911 5.973 -2.489 1.00 1.00 N ATOM 717 CD2 HIS A 44 72.296 8.115 -2.163 1.00 1.00 C ATOM 718 CE1 HIS A 44 71.519 6.312 -1.247 1.00 1.00 C ATOM 719 NE2 HIS A 44 71.731 7.607 -0.998 1.00 1.00 N ATOM 0 H HIS A 44 70.522 6.924 -4.809 1.00 1.00 H new ATOM 0 HA HIS A 44 72.189 9.096 -4.869 1.00 1.00 H new ATOM 0 HB2 HIS A 44 72.861 6.113 -4.933 1.00 1.00 H new ATOM 0 HB3 HIS A 44 74.009 7.363 -4.500 1.00 1.00 H new ATOM 0 HD2 HIS A 44 72.596 9.142 -2.312 1.00 1.00 H new ATOM 0 HE1 HIS A 44 71.086 5.621 -0.538 1.00 1.00 H new ATOM 0 HE2 HIS A 44 71.523 8.115 -0.138 1.00 1.00 H new ATOM 728 N ARG A 45 72.556 7.220 -7.551 1.00 1.00 N ATOM 729 CA ARG A 45 73.048 7.095 -8.931 1.00 1.00 C ATOM 730 C ARG A 45 72.304 8.026 -9.935 1.00 1.00 C ATOM 731 O ARG A 45 72.720 8.172 -11.068 1.00 1.00 O ATOM 732 CB ARG A 45 72.920 5.605 -9.343 1.00 1.00 C ATOM 733 CG ARG A 45 73.217 5.359 -10.850 1.00 1.00 C ATOM 734 CD ARG A 45 74.628 5.848 -11.301 1.00 1.00 C ATOM 735 NE ARG A 45 74.945 5.285 -12.609 1.00 1.00 N ATOM 736 CZ ARG A 45 76.160 5.406 -13.133 1.00 1.00 C ATOM 737 NH1 ARG A 45 77.105 6.001 -12.459 1.00 1.00 N ATOM 738 NH2 ARG A 45 76.411 4.925 -14.319 1.00 1.00 N ATOM 0 H ARG A 45 71.976 6.431 -7.265 1.00 1.00 H new ATOM 0 HA ARG A 45 74.088 7.418 -8.964 1.00 1.00 H new ATOM 0 HB2 ARG A 45 73.606 5.008 -8.742 1.00 1.00 H new ATOM 0 HB3 ARG A 45 71.912 5.257 -9.116 1.00 1.00 H new ATOM 0 HG2 ARG A 45 73.128 4.293 -11.059 1.00 1.00 H new ATOM 0 HG3 ARG A 45 72.459 5.865 -11.448 1.00 1.00 H new ATOM 0 HD2 ARG A 45 74.649 6.937 -11.348 1.00 1.00 H new ATOM 0 HD3 ARG A 45 75.379 5.545 -10.572 1.00 1.00 H new ATOM 0 HE ARG A 45 74.221 4.790 -13.130 1.00 1.00 H new ATOM 0 HH11 ARG A 45 76.911 6.374 -11.529 1.00 1.00 H new ATOM 0 HH12 ARG A 45 78.038 6.094 -12.862 1.00 1.00 H new ATOM 0 HH21 ARG A 45 75.674 4.455 -14.845 1.00 1.00 H new ATOM 0 HH22 ARG A 45 77.344 5.018 -14.720 1.00 1.00 H new ATOM 752 N LEU A 46 71.200 8.656 -9.541 1.00 1.00 N ATOM 753 CA LEU A 46 70.475 9.541 -10.490 1.00 1.00 C ATOM 754 C LEU A 46 71.153 10.926 -10.722 1.00 1.00 C ATOM 755 O LEU A 46 71.302 11.352 -11.864 1.00 1.00 O ATOM 756 CB LEU A 46 69.035 9.772 -10.002 1.00 1.00 C ATOM 757 CG LEU A 46 68.153 10.374 -11.154 1.00 1.00 C ATOM 758 CD1 LEU A 46 67.502 9.258 -11.986 1.00 1.00 C ATOM 759 CD2 LEU A 46 67.044 11.267 -10.570 1.00 1.00 C ATOM 0 H LEU A 46 70.788 8.585 -8.610 1.00 1.00 H new ATOM 0 HA LEU A 46 70.491 9.017 -11.445 1.00 1.00 H new ATOM 0 HB2 LEU A 46 68.605 8.830 -9.661 1.00 1.00 H new ATOM 0 HB3 LEU A 46 69.039 10.449 -9.147 1.00 1.00 H new ATOM 0 HG LEU A 46 68.806 10.967 -11.794 1.00 1.00 H new ATOM 0 HD11 LEU A 46 66.896 9.700 -12.777 1.00 1.00 H new ATOM 0 HD12 LEU A 46 68.278 8.634 -12.429 1.00 1.00 H new ATOM 0 HD13 LEU A 46 66.869 8.647 -11.343 1.00 1.00 H new ATOM 0 HD21 LEU A 46 66.442 11.676 -11.381 1.00 1.00 H new ATOM 0 HD22 LEU A 46 66.410 10.675 -9.910 1.00 1.00 H new ATOM 0 HD23 LEU A 46 67.494 12.083 -10.005 1.00 1.00 H new ATOM 771 N ALA A 47 71.493 11.653 -9.650 1.00 1.00 N ATOM 772 CA ALA A 47 72.072 13.016 -9.793 1.00 1.00 C ATOM 773 C ALA A 47 73.369 13.012 -10.628 1.00 1.00 C ATOM 774 O ALA A 47 73.618 13.900 -11.438 1.00 1.00 O ATOM 775 CB ALA A 47 72.364 13.620 -8.416 1.00 1.00 C ATOM 0 H ALA A 47 71.384 11.337 -8.686 1.00 1.00 H new ATOM 0 HA ALA A 47 71.331 13.621 -10.316 1.00 1.00 H new ATOM 0 HB1 ALA A 47 72.787 14.617 -8.538 1.00 1.00 H new ATOM 0 HB2 ALA A 47 71.438 13.686 -7.844 1.00 1.00 H new ATOM 0 HB3 ALA A 47 73.075 12.987 -7.884 1.00 1.00 H new ATOM 781 N GLU A 48 74.129 11.961 -10.437 1.00 1.00 N ATOM 782 CA GLU A 48 75.364 11.806 -11.221 1.00 1.00 C ATOM 783 C GLU A 48 74.940 11.694 -12.693 1.00 1.00 C ATOM 784 O GLU A 48 75.424 12.442 -13.542 1.00 1.00 O ATOM 785 CB GLU A 48 76.276 10.648 -10.735 1.00 1.00 C ATOM 786 CG GLU A 48 75.834 9.299 -11.280 1.00 1.00 C ATOM 787 CD GLU A 48 76.284 9.109 -12.732 1.00 1.00 C ATOM 788 OE1 GLU A 48 76.893 10.016 -13.273 1.00 1.00 O ATOM 789 OE2 GLU A 48 76.030 8.049 -13.272 1.00 1.00 O ATOM 0 H GLU A 48 73.937 11.213 -9.771 1.00 1.00 H new ATOM 0 HA GLU A 48 76.007 12.675 -11.084 1.00 1.00 H new ATOM 0 HB2 GLU A 48 77.303 10.843 -11.043 1.00 1.00 H new ATOM 0 HB3 GLU A 48 76.271 10.617 -9.645 1.00 1.00 H new ATOM 0 HG2 GLU A 48 76.247 8.502 -10.662 1.00 1.00 H new ATOM 0 HG3 GLU A 48 74.749 9.218 -11.220 1.00 1.00 H new ATOM 796 N LEU A 49 74.029 10.770 -12.981 1.00 1.00 N ATOM 797 CA LEU A 49 73.530 10.577 -14.344 1.00 1.00 C ATOM 798 C LEU A 49 72.944 11.875 -14.888 1.00 1.00 C ATOM 799 O LEU A 49 73.079 12.179 -16.073 1.00 1.00 O ATOM 800 CB LEU A 49 72.416 9.511 -14.345 1.00 1.00 C ATOM 801 CG LEU A 49 73.002 8.103 -14.110 1.00 1.00 C ATOM 802 CD1 LEU A 49 71.847 7.135 -13.806 1.00 1.00 C ATOM 803 CD2 LEU A 49 73.799 7.601 -15.358 1.00 1.00 C ATOM 0 H LEU A 49 73.619 10.141 -12.290 1.00 1.00 H new ATOM 0 HA LEU A 49 74.365 10.259 -14.969 1.00 1.00 H new ATOM 0 HB2 LEU A 49 71.687 9.740 -13.568 1.00 1.00 H new ATOM 0 HB3 LEU A 49 71.885 9.534 -15.297 1.00 1.00 H new ATOM 0 HG LEU A 49 73.695 8.146 -13.270 1.00 1.00 H new ATOM 0 HD11 LEU A 49 72.246 6.135 -13.637 1.00 1.00 H new ATOM 0 HD12 LEU A 49 71.317 7.470 -12.914 1.00 1.00 H new ATOM 0 HD13 LEU A 49 71.158 7.114 -14.651 1.00 1.00 H new ATOM 0 HD21 LEU A 49 74.198 6.607 -15.159 1.00 1.00 H new ATOM 0 HD22 LEU A 49 73.135 7.559 -16.221 1.00 1.00 H new ATOM 0 HD23 LEU A 49 74.620 8.287 -15.565 1.00 1.00 H new ATOM 815 N THR A 50 72.254 12.615 -14.028 1.00 1.00 N ATOM 816 CA THR A 50 71.612 13.851 -14.463 1.00 1.00 C ATOM 817 C THR A 50 72.643 14.763 -15.123 1.00 1.00 C ATOM 818 O THR A 50 72.348 15.404 -16.131 1.00 1.00 O ATOM 819 CB THR A 50 70.903 14.521 -13.276 1.00 1.00 C ATOM 820 OG1 THR A 50 69.869 13.666 -12.809 1.00 1.00 O ATOM 821 CG2 THR A 50 70.295 15.869 -13.685 1.00 1.00 C ATOM 0 H THR A 50 72.125 12.387 -13.042 1.00 1.00 H new ATOM 0 HA THR A 50 70.848 13.633 -15.209 1.00 1.00 H new ATOM 0 HB THR A 50 71.637 14.697 -12.489 1.00 1.00 H new ATOM 0 HG1 THR A 50 70.261 12.837 -12.463 1.00 1.00 H new ATOM 0 HG21 THR A 50 69.800 16.321 -12.825 1.00 1.00 H new ATOM 0 HG22 THR A 50 71.085 16.532 -14.038 1.00 1.00 H new ATOM 0 HG23 THR A 50 69.568 15.713 -14.482 1.00 1.00 H new ATOM 829 N MET A 51 73.882 14.750 -14.614 1.00 1.00 N ATOM 830 CA MET A 51 74.991 15.509 -15.231 1.00 1.00 C ATOM 831 C MET A 51 75.800 14.458 -15.996 1.00 1.00 C ATOM 832 O MET A 51 75.339 14.003 -17.040 1.00 1.00 O ATOM 833 CB MET A 51 75.847 16.282 -14.169 1.00 1.00 C ATOM 834 CG MET A 51 75.581 15.747 -12.757 1.00 1.00 C ATOM 835 SD MET A 51 76.452 16.782 -11.550 1.00 1.00 S ATOM 836 CE MET A 51 78.147 16.415 -12.065 1.00 1.00 C ATOM 0 H MET A 51 74.147 14.226 -13.780 1.00 1.00 H new ATOM 0 HA MET A 51 74.630 16.296 -15.893 1.00 1.00 H new ATOM 0 HB2 MET A 51 76.906 16.181 -14.407 1.00 1.00 H new ATOM 0 HB3 MET A 51 75.611 17.345 -14.210 1.00 1.00 H new ATOM 0 HG2 MET A 51 74.511 15.750 -12.550 1.00 1.00 H new ATOM 0 HG3 MET A 51 75.918 14.714 -12.678 1.00 1.00 H new ATOM 0 HE1 MET A 51 78.820 16.538 -11.216 1.00 1.00 H new ATOM 0 HE2 MET A 51 78.203 15.388 -12.427 1.00 1.00 H new ATOM 0 HE3 MET A 51 78.441 17.097 -12.863 1.00 1.00 H new ATOM 846 N ASN A 52 76.936 13.999 -15.453 1.00 1.00 N ATOM 847 CA ASN A 52 77.683 12.921 -16.120 1.00 1.00 C ATOM 848 C ASN A 52 78.939 12.505 -15.334 1.00 1.00 C ATOM 849 O ASN A 52 79.864 11.941 -15.919 1.00 1.00 O ATOM 850 CB ASN A 52 78.080 13.319 -17.564 1.00 1.00 C ATOM 851 CG ASN A 52 78.647 14.736 -17.584 1.00 1.00 C ATOM 852 OD1 ASN A 52 78.243 15.582 -16.787 1.00 1.00 O ATOM 853 ND2 ASN A 52 79.566 15.047 -18.457 1.00 1.00 N ATOM 0 H ASN A 52 77.348 14.342 -14.585 1.00 1.00 H new ATOM 0 HA ASN A 52 77.010 12.064 -16.158 1.00 1.00 H new ATOM 0 HB2 ASN A 52 78.819 12.618 -17.952 1.00 1.00 H new ATOM 0 HB3 ASN A 52 77.210 13.259 -18.218 1.00 1.00 H new ATOM 0 HD21 ASN A 52 79.950 15.992 -18.479 1.00 1.00 H new ATOM 0 HD22 ASN A 52 79.900 14.345 -19.117 1.00 1.00 H new ATOM 860 N LYS A 53 78.989 12.777 -14.015 1.00 1.00 N ATOM 861 CA LYS A 53 80.166 12.415 -13.187 1.00 1.00 C ATOM 862 C LYS A 53 79.816 11.309 -12.191 1.00 1.00 C ATOM 863 O LYS A 53 79.152 10.337 -12.547 1.00 1.00 O ATOM 864 CB LYS A 53 80.703 13.653 -12.451 1.00 1.00 C ATOM 865 CG LYS A 53 81.036 14.752 -13.477 1.00 1.00 C ATOM 866 CD LYS A 53 81.818 15.905 -12.813 1.00 1.00 C ATOM 867 CE LYS A 53 82.124 16.968 -13.872 1.00 1.00 C ATOM 868 NZ LYS A 53 82.869 18.099 -13.250 1.00 1.00 N ATOM 0 H LYS A 53 78.240 13.240 -13.501 1.00 1.00 H new ATOM 0 HA LYS A 53 80.945 12.038 -13.850 1.00 1.00 H new ATOM 0 HB2 LYS A 53 79.962 14.017 -11.739 1.00 1.00 H new ATOM 0 HB3 LYS A 53 81.593 13.392 -11.879 1.00 1.00 H new ATOM 0 HG2 LYS A 53 81.625 14.329 -14.291 1.00 1.00 H new ATOM 0 HG3 LYS A 53 80.115 15.137 -13.916 1.00 1.00 H new ATOM 0 HD2 LYS A 53 81.234 16.338 -12.001 1.00 1.00 H new ATOM 0 HD3 LYS A 53 82.744 15.531 -12.376 1.00 1.00 H new ATOM 0 HE2 LYS A 53 82.713 16.532 -14.679 1.00 1.00 H new ATOM 0 HE3 LYS A 53 81.197 17.331 -14.315 1.00 1.00 H new ATOM 0 HZ1 LYS A 53 83.075 18.818 -13.972 1.00 1.00 H new ATOM 0 HZ2 LYS A 53 82.292 18.522 -12.495 1.00 1.00 H new ATOM 0 HZ3 LYS A 53 83.761 17.747 -12.848 1.00 1.00 H new ATOM 882 N LEU A 54 80.323 11.425 -10.958 1.00 1.00 N ATOM 883 CA LEU A 54 80.124 10.394 -9.923 1.00 1.00 C ATOM 884 C LEU A 54 79.723 11.005 -8.577 1.00 1.00 C ATOM 885 O LEU A 54 80.578 11.578 -7.902 1.00 1.00 O ATOM 886 CB LEU A 54 81.488 9.693 -9.752 1.00 1.00 C ATOM 887 CG LEU A 54 81.505 8.740 -8.532 1.00 1.00 C ATOM 888 CD1 LEU A 54 80.266 7.832 -8.539 1.00 1.00 C ATOM 889 CD2 LEU A 54 82.776 7.880 -8.584 1.00 1.00 C ATOM 0 H LEU A 54 80.876 12.224 -10.648 1.00 1.00 H new ATOM 0 HA LEU A 54 79.326 9.716 -10.226 1.00 1.00 H new ATOM 0 HB2 LEU A 54 81.721 9.129 -10.655 1.00 1.00 H new ATOM 0 HB3 LEU A 54 82.269 10.444 -9.635 1.00 1.00 H new ATOM 0 HG LEU A 54 81.494 9.333 -7.617 1.00 1.00 H new ATOM 0 HD11 LEU A 54 80.296 7.169 -7.674 1.00 1.00 H new ATOM 0 HD12 LEU A 54 79.366 8.445 -8.496 1.00 1.00 H new ATOM 0 HD13 LEU A 54 80.256 7.237 -9.452 1.00 1.00 H new ATOM 0 HD21 LEU A 54 82.795 7.206 -7.727 1.00 1.00 H new ATOM 0 HD22 LEU A 54 82.783 7.297 -9.505 1.00 1.00 H new ATOM 0 HD23 LEU A 54 83.654 8.526 -8.557 1.00 1.00 H new ATOM 901 N TYR A 55 78.459 10.863 -8.138 1.00 1.00 N ATOM 902 CA TYR A 55 78.069 11.405 -6.809 1.00 1.00 C ATOM 903 C TYR A 55 78.496 10.354 -5.773 1.00 1.00 C ATOM 904 O TYR A 55 79.479 9.682 -6.054 1.00 1.00 O ATOM 905 CB TYR A 55 76.557 11.736 -6.782 1.00 1.00 C ATOM 906 CG TYR A 55 76.299 13.156 -7.296 1.00 1.00 C ATOM 907 CD1 TYR A 55 77.145 13.756 -8.253 1.00 1.00 C ATOM 908 CD2 TYR A 55 75.230 13.890 -6.772 1.00 1.00 C ATOM 909 CE1 TYR A 55 76.908 15.070 -8.673 1.00 1.00 C ATOM 910 CE2 TYR A 55 75.005 15.212 -7.184 1.00 1.00 C ATOM 911 CZ TYR A 55 75.845 15.801 -8.135 1.00 1.00 C ATOM 912 OH TYR A 55 75.628 17.104 -8.541 1.00 1.00 O ATOM 0 H TYR A 55 77.712 10.398 -8.654 1.00 1.00 H new ATOM 0 HA TYR A 55 78.563 12.349 -6.581 1.00 1.00 H new ATOM 0 HB2 TYR A 55 76.013 11.018 -7.396 1.00 1.00 H new ATOM 0 HB3 TYR A 55 76.177 11.639 -5.765 1.00 1.00 H new ATOM 0 HD1 TYR A 55 77.976 13.201 -8.662 1.00 1.00 H new ATOM 0 HD2 TYR A 55 74.573 13.436 -6.045 1.00 1.00 H new ATOM 0 HE1 TYR A 55 77.549 15.521 -9.416 1.00 1.00 H new ATOM 0 HE2 TYR A 55 74.183 15.775 -6.767 1.00 1.00 H new ATOM 0 HH TYR A 55 75.844 17.190 -9.493 1.00 1.00 H new ATOM 922 N ASP A 56 77.773 10.183 -4.629 1.00 1.00 N ATOM 923 CA ASP A 56 78.116 9.153 -3.606 1.00 1.00 C ATOM 924 C ASP A 56 77.718 9.587 -2.175 1.00 1.00 C ATOM 925 O ASP A 56 78.587 9.852 -1.354 1.00 1.00 O ATOM 926 CB ASP A 56 79.631 8.732 -3.636 1.00 1.00 C ATOM 927 CG ASP A 56 80.072 7.975 -2.373 1.00 1.00 C ATOM 928 OD1 ASP A 56 79.341 7.099 -1.945 1.00 1.00 O ATOM 929 OD2 ASP A 56 81.132 8.291 -1.857 1.00 1.00 O ATOM 0 H ASP A 56 76.953 10.743 -4.394 1.00 1.00 H new ATOM 0 HA ASP A 56 77.524 8.279 -3.879 1.00 1.00 H new ATOM 0 HB2 ASP A 56 79.810 8.105 -4.509 1.00 1.00 H new ATOM 0 HB3 ASP A 56 80.247 9.624 -3.752 1.00 1.00 H new ATOM 934 N LYS A 57 76.403 9.584 -1.898 1.00 1.00 N ATOM 935 CA LYS A 57 75.752 9.867 -0.591 1.00 1.00 C ATOM 936 C LYS A 57 75.092 11.239 -0.709 1.00 1.00 C ATOM 937 O LYS A 57 75.865 12.190 -0.583 1.00 1.00 O ATOM 938 CB LYS A 57 76.717 9.901 0.624 1.00 1.00 C ATOM 939 CG LYS A 57 77.343 8.514 0.884 1.00 1.00 C ATOM 940 CD LYS A 57 78.500 8.656 1.877 1.00 1.00 C ATOM 941 CE LYS A 57 78.935 7.272 2.348 1.00 1.00 C ATOM 942 NZ LYS A 57 80.013 7.409 3.364 1.00 1.00 N ATOM 0 H LYS A 57 75.716 9.371 -2.621 1.00 1.00 H new ATOM 0 HA LYS A 57 75.053 9.053 -0.398 1.00 1.00 H new ATOM 0 HB2 LYS A 57 77.507 10.630 0.443 1.00 1.00 H new ATOM 0 HB3 LYS A 57 76.176 10.230 1.511 1.00 1.00 H new ATOM 0 HG2 LYS A 57 76.591 7.832 1.280 1.00 1.00 H new ATOM 0 HG3 LYS A 57 77.702 8.084 -0.051 1.00 1.00 H new ATOM 0 HD2 LYS A 57 79.337 9.172 1.406 1.00 1.00 H new ATOM 0 HD3 LYS A 57 78.191 9.262 2.729 1.00 1.00 H new ATOM 0 HE2 LYS A 57 78.086 6.738 2.773 1.00 1.00 H new ATOM 0 HE3 LYS A 57 79.291 6.684 1.502 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 80.309 6.465 3.685 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 80.826 7.903 2.943 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 79.658 7.955 4.175 1.00 1.00 H new ATOM 956 N ILE A 58 73.776 11.460 -0.988 1.00 1.00 N ATOM 957 CA ILE A 58 73.262 12.871 -1.149 1.00 1.00 C ATOM 958 C ILE A 58 72.098 13.296 -0.180 1.00 1.00 C ATOM 959 O ILE A 58 71.133 12.545 -0.026 1.00 1.00 O ATOM 960 CB ILE A 58 72.879 13.066 -2.679 1.00 1.00 C ATOM 961 CG1 ILE A 58 73.794 14.134 -3.358 1.00 1.00 C ATOM 962 CG2 ILE A 58 71.416 13.497 -2.867 1.00 1.00 C ATOM 963 CD1 ILE A 58 75.233 13.599 -3.508 1.00 1.00 C ATOM 0 H ILE A 58 73.075 10.728 -1.103 1.00 1.00 H new ATOM 0 HA ILE A 58 74.062 13.547 -0.849 1.00 1.00 H new ATOM 0 HB ILE A 58 73.024 12.093 -3.148 1.00 1.00 H new ATOM 0 HG12 ILE A 58 73.393 14.394 -4.338 1.00 1.00 H new ATOM 0 HG13 ILE A 58 73.800 15.047 -2.763 1.00 1.00 H new ATOM 0 HG21 ILE A 58 71.206 13.616 -3.930 1.00 1.00 H new ATOM 0 HG22 ILE A 58 70.756 12.736 -2.450 1.00 1.00 H new ATOM 0 HG23 ILE A 58 71.247 14.444 -2.355 1.00 1.00 H new ATOM 0 HD11 ILE A 58 75.855 14.357 -3.983 1.00 1.00 H new ATOM 0 HD12 ILE A 58 75.637 13.362 -2.524 1.00 1.00 H new ATOM 0 HD13 ILE A 58 75.224 12.699 -4.123 1.00 1.00 H new ATOM 975 N PRO A 59 72.098 14.535 0.361 1.00 1.00 N ATOM 976 CA PRO A 59 70.936 15.062 1.164 1.00 1.00 C ATOM 977 C PRO A 59 69.593 14.900 0.409 1.00 1.00 C ATOM 978 O PRO A 59 69.577 14.833 -0.816 1.00 1.00 O ATOM 979 CB PRO A 59 71.259 16.579 1.274 1.00 1.00 C ATOM 980 CG PRO A 59 72.731 16.627 1.337 1.00 1.00 C ATOM 981 CD PRO A 59 73.186 15.570 0.322 1.00 1.00 C ATOM 0 HA PRO A 59 70.824 14.540 2.114 1.00 1.00 H new ATOM 0 HB2 PRO A 59 70.878 17.131 0.415 1.00 1.00 H new ATOM 0 HB3 PRO A 59 70.807 17.020 2.162 1.00 1.00 H new ATOM 0 HG2 PRO A 59 73.109 17.616 1.078 1.00 1.00 H new ATOM 0 HG3 PRO A 59 73.094 16.399 2.339 1.00 1.00 H new ATOM 0 HD2 PRO A 59 73.296 15.996 -0.675 1.00 1.00 H new ATOM 0 HD3 PRO A 59 74.152 15.144 0.595 1.00 1.00 H new ATOM 989 N PRO A 60 68.480 14.880 1.096 1.00 1.00 N ATOM 990 CA PRO A 60 67.138 14.772 0.435 1.00 1.00 C ATOM 991 C PRO A 60 66.833 16.034 -0.401 1.00 1.00 C ATOM 992 O PRO A 60 65.908 16.058 -1.213 1.00 1.00 O ATOM 993 CB PRO A 60 66.167 14.601 1.624 1.00 1.00 C ATOM 994 CG PRO A 60 66.868 15.273 2.767 1.00 1.00 C ATOM 995 CD PRO A 60 68.357 14.970 2.561 1.00 1.00 C ATOM 0 HA PRO A 60 67.065 13.947 -0.274 1.00 1.00 H new ATOM 0 HB2 PRO A 60 65.202 15.064 1.420 1.00 1.00 H new ATOM 0 HB3 PRO A 60 65.977 13.549 1.836 1.00 1.00 H new ATOM 0 HG2 PRO A 60 66.681 16.347 2.767 1.00 1.00 H new ATOM 0 HG3 PRO A 60 66.517 14.889 3.725 1.00 1.00 H new ATOM 0 HD2 PRO A 60 68.989 15.758 2.971 1.00 1.00 H new ATOM 0 HD3 PRO A 60 68.650 14.040 3.048 1.00 1.00 H new ATOM 1003 N THR A 61 67.638 17.070 -0.168 1.00 1.00 N ATOM 1004 CA THR A 61 67.519 18.367 -0.850 1.00 1.00 C ATOM 1005 C THR A 61 67.595 18.257 -2.377 1.00 1.00 C ATOM 1006 O THR A 61 66.818 18.877 -3.104 1.00 1.00 O ATOM 1007 CB THR A 61 68.685 19.244 -0.389 1.00 1.00 C ATOM 1008 OG1 THR A 61 68.715 19.283 1.031 1.00 1.00 O ATOM 1009 CG2 THR A 61 68.529 20.668 -0.934 1.00 1.00 C ATOM 0 H THR A 61 68.402 17.036 0.507 1.00 1.00 H new ATOM 0 HA THR A 61 66.544 18.783 -0.598 1.00 1.00 H new ATOM 0 HB THR A 61 69.616 18.821 -0.767 1.00 1.00 H new ATOM 0 HG1 THR A 61 69.463 19.843 1.327 1.00 1.00 H new ATOM 0 HG21 THR A 61 69.366 21.280 -0.598 1.00 1.00 H new ATOM 0 HG22 THR A 61 68.514 20.641 -2.024 1.00 1.00 H new ATOM 0 HG23 THR A 61 67.596 21.097 -0.569 1.00 1.00 H new ATOM 1017 N VAL A 62 68.570 17.492 -2.834 1.00 1.00 N ATOM 1018 CA VAL A 62 68.840 17.292 -4.259 1.00 1.00 C ATOM 1019 C VAL A 62 67.688 16.658 -5.052 1.00 1.00 C ATOM 1020 O VAL A 62 67.320 17.151 -6.117 1.00 1.00 O ATOM 1021 CB VAL A 62 70.027 16.341 -4.323 1.00 1.00 C ATOM 1022 CG1 VAL A 62 70.431 16.080 -5.785 1.00 1.00 C ATOM 1023 CG2 VAL A 62 71.210 16.961 -3.563 1.00 1.00 C ATOM 0 H VAL A 62 69.209 16.983 -2.223 1.00 1.00 H new ATOM 0 HA VAL A 62 69.008 18.270 -4.709 1.00 1.00 H new ATOM 0 HB VAL A 62 69.748 15.392 -3.866 1.00 1.00 H new ATOM 0 HG11 VAL A 62 71.281 15.398 -5.811 1.00 1.00 H new ATOM 0 HG12 VAL A 62 69.592 15.635 -6.320 1.00 1.00 H new ATOM 0 HG13 VAL A 62 70.706 17.022 -6.260 1.00 1.00 H new ATOM 0 HG21 VAL A 62 72.064 16.285 -3.605 1.00 1.00 H new ATOM 0 HG22 VAL A 62 71.478 17.913 -4.021 1.00 1.00 H new ATOM 0 HG23 VAL A 62 70.928 17.126 -2.523 1.00 1.00 H new ATOM 1033 N TRP A 63 67.175 15.532 -4.559 1.00 1.00 N ATOM 1034 CA TRP A 63 66.121 14.795 -5.268 1.00 1.00 C ATOM 1035 C TRP A 63 64.893 15.641 -5.563 1.00 1.00 C ATOM 1036 O TRP A 63 64.109 15.292 -6.448 1.00 1.00 O ATOM 1037 CB TRP A 63 65.722 13.491 -4.554 1.00 1.00 C ATOM 1038 CG TRP A 63 66.945 12.747 -4.095 1.00 1.00 C ATOM 1039 CD1 TRP A 63 67.163 12.344 -2.821 1.00 1.00 C ATOM 1040 CD2 TRP A 63 68.111 12.300 -4.865 1.00 1.00 C ATOM 1041 NE1 TRP A 63 68.388 11.712 -2.750 1.00 1.00 N ATOM 1042 CE2 TRP A 63 69.010 11.663 -3.979 1.00 1.00 C ATOM 1043 CE3 TRP A 63 68.489 12.392 -6.222 1.00 1.00 C ATOM 1044 CZ2 TRP A 63 70.229 11.146 -4.417 1.00 1.00 C ATOM 1045 CZ3 TRP A 63 69.706 11.876 -6.655 1.00 1.00 C ATOM 1046 CH2 TRP A 63 70.578 11.261 -5.767 1.00 1.00 C ATOM 0 H TRP A 63 67.467 15.109 -3.678 1.00 1.00 H new ATOM 0 HA TRP A 63 66.566 14.526 -6.226 1.00 1.00 H new ATOM 0 HB2 TRP A 63 65.085 13.718 -3.699 1.00 1.00 H new ATOM 0 HB3 TRP A 63 65.139 12.864 -5.228 1.00 1.00 H new ATOM 0 HD1 TRP A 63 66.486 12.493 -1.993 1.00 1.00 H new ATOM 0 HE1 TRP A 63 68.785 11.328 -1.892 1.00 1.00 H new ATOM 0 HE3 TRP A 63 67.827 12.867 -6.931 1.00 1.00 H new ATOM 0 HZ2 TRP A 63 70.897 10.661 -3.721 1.00 1.00 H new ATOM 0 HZ3 TRP A 63 69.977 11.955 -7.698 1.00 1.00 H new ATOM 0 HH2 TRP A 63 71.523 10.873 -6.117 1.00 1.00 H new ATOM 1057 N GLN A 64 64.783 16.811 -4.898 1.00 1.00 N ATOM 1058 CA GLN A 64 63.669 17.769 -5.212 1.00 1.00 C ATOM 1059 C GLN A 64 64.081 18.671 -6.388 1.00 1.00 C ATOM 1060 O GLN A 64 63.230 19.181 -7.118 1.00 1.00 O ATOM 1061 CB GLN A 64 63.172 18.555 -3.996 1.00 1.00 C ATOM 1062 CG GLN A 64 62.707 17.582 -2.910 1.00 1.00 C ATOM 1063 CD GLN A 64 62.450 18.339 -1.611 1.00 1.00 C ATOM 1064 OE1 GLN A 64 62.170 19.538 -1.634 1.00 1.00 O ATOM 1065 NE2 GLN A 64 62.529 17.707 -0.472 1.00 1.00 N ATOM 0 H GLN A 64 65.420 17.120 -4.164 1.00 1.00 H new ATOM 0 HA GLN A 64 62.801 17.183 -5.515 1.00 1.00 H new ATOM 0 HB2 GLN A 64 63.969 19.191 -3.611 1.00 1.00 H new ATOM 0 HB3 GLN A 64 62.352 19.212 -4.285 1.00 1.00 H new ATOM 0 HG2 GLN A 64 61.798 17.073 -3.230 1.00 1.00 H new ATOM 0 HG3 GLN A 64 63.463 16.813 -2.750 1.00 1.00 H new ATOM 0 HE21 GLN A 64 62.761 16.714 -0.455 1.00 1.00 H new ATOM 0 HE22 GLN A 64 62.359 18.206 0.401 1.00 1.00 H new ATOM 1074 N HIS A 65 65.399 18.875 -6.549 1.00 1.00 N ATOM 1075 CA HIS A 65 65.956 19.730 -7.617 1.00 1.00 C ATOM 1076 C HIS A 65 66.630 18.929 -8.727 1.00 1.00 C ATOM 1077 O HIS A 65 66.253 19.033 -9.893 1.00 1.00 O ATOM 1078 CB HIS A 65 67.000 20.665 -6.995 1.00 1.00 C ATOM 1079 CG HIS A 65 66.363 21.455 -5.885 1.00 1.00 C ATOM 1080 ND1 HIS A 65 66.609 21.182 -4.548 1.00 1.00 N ATOM 1081 CD2 HIS A 65 65.487 22.512 -5.896 1.00 1.00 C ATOM 1082 CE1 HIS A 65 65.895 22.057 -3.817 1.00 1.00 C ATOM 1083 NE2 HIS A 65 65.193 22.890 -4.589 1.00 1.00 N ATOM 0 H HIS A 65 66.107 18.455 -5.947 1.00 1.00 H new ATOM 0 HA HIS A 65 65.127 20.279 -8.063 1.00 1.00 H new ATOM 0 HB2 HIS A 65 67.839 20.086 -6.609 1.00 1.00 H new ATOM 0 HB3 HIS A 65 67.399 21.339 -7.753 1.00 1.00 H new ATOM 0 HD1 HIS A 65 67.220 20.451 -4.185 1.00 1.00 H new ATOM 0 HD2 HIS A 65 65.087 22.979 -6.784 1.00 1.00 H new ATOM 0 HE1 HIS A 65 65.890 22.083 -2.737 1.00 1.00 H new ATOM 1092 N VAL A 66 67.644 18.159 -8.362 1.00 1.00 N ATOM 1093 CA VAL A 66 68.395 17.374 -9.326 1.00 1.00 C ATOM 1094 C VAL A 66 69.020 18.312 -10.371 1.00 1.00 C ATOM 1095 O VAL A 66 68.887 18.095 -11.573 1.00 1.00 O ATOM 1096 CB VAL A 66 67.476 16.301 -10.009 1.00 1.00 C ATOM 1097 CG1 VAL A 66 68.298 15.031 -10.347 1.00 1.00 C ATOM 1098 CG2 VAL A 66 66.297 15.921 -9.068 1.00 1.00 C ATOM 0 H VAL A 66 67.966 18.062 -7.399 1.00 1.00 H new ATOM 0 HA VAL A 66 69.192 16.839 -8.809 1.00 1.00 H new ATOM 0 HB VAL A 66 67.075 16.726 -10.929 1.00 1.00 H new ATOM 0 HG11 VAL A 66 67.650 14.293 -10.820 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.108 15.292 -11.028 1.00 1.00 H new ATOM 0 HG13 VAL A 66 68.715 14.613 -9.431 1.00 1.00 H new ATOM 0 HG21 VAL A 66 65.668 15.176 -9.555 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.691 15.511 -8.138 1.00 1.00 H new ATOM 0 HG23 VAL A 66 65.704 16.810 -8.850 1.00 1.00 H new ATOM 1108 N LYS A 67 69.690 19.370 -9.902 1.00 1.00 N ATOM 1109 CA LYS A 67 70.320 20.348 -10.805 1.00 1.00 C ATOM 1110 C LYS A 67 71.560 20.950 -10.154 1.00 1.00 C ATOM 1111 O LYS A 67 72.656 20.902 -10.713 1.00 1.00 O ATOM 1112 CB LYS A 67 69.327 21.475 -11.135 1.00 1.00 C ATOM 1113 CG LYS A 67 68.189 20.942 -12.011 1.00 1.00 C ATOM 1114 CD LYS A 67 67.320 22.117 -12.475 1.00 1.00 C ATOM 1115 CE LYS A 67 66.155 21.605 -13.328 1.00 1.00 C ATOM 1116 NZ LYS A 67 65.255 20.761 -12.491 1.00 1.00 N ATOM 0 H LYS A 67 69.811 19.573 -8.910 1.00 1.00 H new ATOM 0 HA LYS A 67 70.609 19.833 -11.721 1.00 1.00 H new ATOM 0 HB2 LYS A 67 68.921 21.892 -10.214 1.00 1.00 H new ATOM 0 HB3 LYS A 67 69.844 22.284 -11.651 1.00 1.00 H new ATOM 0 HG2 LYS A 67 68.595 20.411 -12.872 1.00 1.00 H new ATOM 0 HG3 LYS A 67 67.586 20.227 -11.451 1.00 1.00 H new ATOM 0 HD2 LYS A 67 66.937 22.660 -11.611 1.00 1.00 H new ATOM 0 HD3 LYS A 67 67.922 22.819 -13.052 1.00 1.00 H new ATOM 0 HE2 LYS A 67 65.599 22.445 -13.744 1.00 1.00 H new ATOM 0 HE3 LYS A 67 66.535 21.026 -14.170 1.00 1.00 H new ATOM 0 HZ1 LYS A 67 64.326 20.681 -12.952 1.00 1.00 H new ATOM 0 HZ2 LYS A 67 65.670 19.814 -12.382 1.00 1.00 H new ATOM 0 HZ3 LYS A 67 65.140 21.199 -11.555 1.00 1.00 H new ATOM 1130 N HIS A 68 71.371 21.523 -8.974 1.00 1.00 N ATOM 1131 CA HIS A 68 72.472 22.147 -8.249 1.00 1.00 C ATOM 1132 C HIS A 68 73.644 21.179 -8.094 1.00 1.00 C ATOM 1133 O HIS A 68 73.456 19.965 -8.012 1.00 1.00 O ATOM 1134 CB HIS A 68 71.999 22.598 -6.865 1.00 1.00 C ATOM 1135 CG HIS A 68 70.986 23.700 -7.010 1.00 1.00 C ATOM 1136 ND1 HIS A 68 69.621 23.457 -7.002 1.00 1.00 N ATOM 1137 CD2 HIS A 68 71.124 25.058 -7.167 1.00 1.00 C ATOM 1138 CE1 HIS A 68 68.997 24.641 -7.148 1.00 1.00 C ATOM 1139 NE2 HIS A 68 69.867 25.649 -7.253 1.00 1.00 N ATOM 0 H HIS A 68 70.470 21.570 -8.498 1.00 1.00 H new ATOM 0 HA HIS A 68 72.807 23.011 -8.822 1.00 1.00 H new ATOM 0 HB2 HIS A 68 71.561 21.757 -6.328 1.00 1.00 H new ATOM 0 HB3 HIS A 68 72.847 22.946 -6.276 1.00 1.00 H new ATOM 0 HD2 HIS A 68 72.065 25.586 -7.216 1.00 1.00 H new ATOM 0 HE1 HIS A 68 67.924 24.761 -7.177 1.00 1.00 H new ATOM 0 HE2 HIS A 68 69.655 26.640 -7.371 1.00 1.00 H new ATOM 1148 N HIS A 69 74.853 21.733 -8.045 1.00 1.00 N ATOM 1149 CA HIS A 69 76.059 20.929 -7.887 1.00 1.00 C ATOM 1150 C HIS A 69 77.233 21.833 -7.523 1.00 1.00 C ATOM 1151 O HIS A 69 77.056 23.035 -7.322 1.00 1.00 O ATOM 1152 CB HIS A 69 76.368 20.165 -9.179 1.00 1.00 C ATOM 1153 CG HIS A 69 76.497 21.134 -10.323 1.00 1.00 C ATOM 1154 ND1 HIS A 69 75.395 21.740 -10.908 1.00 1.00 N ATOM 1155 CD2 HIS A 69 77.591 21.608 -11.005 1.00 1.00 C ATOM 1156 CE1 HIS A 69 75.847 22.536 -11.894 1.00 1.00 C ATOM 1157 NE2 HIS A 69 77.178 22.493 -11.996 1.00 1.00 N ATOM 0 H HIS A 69 75.022 22.737 -8.113 1.00 1.00 H new ATOM 0 HA HIS A 69 75.898 20.206 -7.088 1.00 1.00 H new ATOM 0 HB2 HIS A 69 77.291 19.597 -9.065 1.00 1.00 H new ATOM 0 HB3 HIS A 69 75.575 19.446 -9.386 1.00 1.00 H new ATOM 0 HD1 HIS A 69 74.420 21.607 -10.640 1.00 1.00 H new ATOM 0 HD2 HIS A 69 78.616 21.335 -10.803 1.00 1.00 H new ATOM 0 HE1 HIS A 69 75.211 23.137 -12.527 1.00 1.00 H new ATOM 1166 N HIS A 70 78.431 21.257 -7.433 1.00 1.00 N ATOM 1167 CA HIS A 70 79.625 22.035 -7.083 1.00 1.00 C ATOM 1168 C HIS A 70 80.890 21.341 -7.576 1.00 1.00 C ATOM 1169 O HIS A 70 81.018 20.120 -7.485 1.00 1.00 O ATOM 1170 CB HIS A 70 79.706 22.206 -5.564 1.00 1.00 C ATOM 1171 CG HIS A 70 78.526 23.005 -5.081 1.00 1.00 C ATOM 1172 ND1 HIS A 70 77.259 22.633 -4.705 1.00 1.00 N flip ATOM 1173 CD2 HIS A 70 78.577 24.381 -4.930 1.00 1.00 C flip ATOM 1174 CE1 HIS A 70 76.534 23.759 -4.326 1.00 1.00 C flip ATOM 1175 NE2 HIS A 70 77.375 24.785 -4.480 1.00 1.00 N flip ATOM 0 H HIS A 70 78.603 20.265 -7.595 1.00 1.00 H new ATOM 0 HA HIS A 70 79.548 23.010 -7.564 1.00 1.00 H new ATOM 0 HB2 HIS A 70 79.720 21.230 -5.079 1.00 1.00 H new ATOM 0 HB3 HIS A 70 80.634 22.710 -5.294 1.00 1.00 H new ATOM 0 HD2 HIS A 70 79.427 25.014 -5.136 1.00 1.00 H new ATOM 0 HE1 HIS A 70 75.511 23.795 -3.981 1.00 1.00 H new ATOM 0 HE2 HIS A 70 77.135 25.756 -4.281 1.00 1.00 H new