USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 406 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 6 CYS SG : rot -135:sc= 0.283 USER MOD Set 1.2: A 9 CYS SG : rot 151:sc= 0.642 USER MOD Set 1.3: A 24 HIS : no HE2:sc= 0.0693 K(o=1,f=-0.92) USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.0103 X(o=1,f=0.6) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.085 USER MOD Single : A 12 TYR OH : rot 150:sc= -0.0739 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.295 USER MOD Single : A 15 HIS : no HD1:sc= -2.59! X(o=-2.6!,f=-2.1) USER MOD Single : A 17 SER OG : rot 180:sc= -1.4! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 115:sc= 1.09 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.0107) USER MOD Single : A 31 LYS NZ :NH3+ 150:sc= -0.0149 (180deg=-0.243) USER MOD Single : A 33 ASN : amide:sc= -0.0986 K(o=-0.099,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ -120:sc= -0.104 (180deg=-0.195) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 66:sc= 0.312 USER MOD Single : A 39 GLN : amide:sc= -1.26 X(o=-1.3,f=-1.7) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -125:sc= -5.06! (180deg=-6.94!) USER MOD Single : A 45 GLN : amide:sc=-0.00914 K(o=-0.0091,f=-1.3!) USER MOD Single : A 47 GLN : amide:sc= -0.286 K(o=-0.29,f=-1.9!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 85:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.041 10.572 -11.904 1.00 0.00 N ATOM 35 CA LYS A 3 -5.582 9.788 -10.752 1.00 0.00 C ATOM 36 C LYS A 3 -4.478 8.906 -10.149 1.00 0.00 C ATOM 37 O LYS A 3 -3.482 8.633 -10.792 1.00 0.00 O ATOM 38 CB LYS A 3 -6.695 8.925 -11.349 1.00 0.00 C ATOM 39 CG LYS A 3 -7.787 9.826 -11.934 1.00 0.00 C ATOM 40 CD LYS A 3 -9.159 9.193 -11.694 1.00 0.00 C ATOM 41 CE LYS A 3 -10.236 10.280 -11.724 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.454 9.600 -12.246 1.00 0.00 N ATOM 0 HA LYS A 3 -5.950 10.428 -9.950 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.289 8.277 -12.126 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.117 8.276 -10.581 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.745 10.812 -11.472 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.622 9.967 -13.002 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.364 8.443 -12.458 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.171 8.680 -10.732 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.409 10.692 -10.730 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.941 11.110 -12.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.238 10.282 -12.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.261 9.224 -13.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.715 8.819 -11.611 1.00 0.00 H new ATOM 56 N PHE A 4 -4.640 8.457 -8.920 1.00 0.00 N ATOM 57 CA PHE A 4 -3.589 7.596 -8.293 1.00 0.00 C ATOM 58 C PHE A 4 -4.122 6.164 -8.096 1.00 0.00 C ATOM 59 O PHE A 4 -5.317 5.936 -8.120 1.00 0.00 O ATOM 60 CB PHE A 4 -3.277 8.261 -6.944 1.00 0.00 C ATOM 61 CG PHE A 4 -2.240 7.451 -6.199 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.909 7.451 -6.630 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.615 6.700 -5.079 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.049 6.698 -5.940 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.658 5.948 -4.389 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.326 5.946 -4.819 1.00 0.00 C ATOM 0 H PHE A 4 -5.450 8.651 -8.332 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.696 7.513 -8.913 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.912 9.276 -7.104 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.186 8.340 -6.348 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.621 8.031 -7.494 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.643 6.701 -4.747 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.077 6.697 -6.272 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.947 5.369 -3.524 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.413 5.365 -4.287 1.00 0.00 H new ATOM 76 N TYR A 5 -3.245 5.197 -7.911 1.00 0.00 N ATOM 77 CA TYR A 5 -3.704 3.787 -7.724 1.00 0.00 C ATOM 78 C TYR A 5 -2.914 3.118 -6.585 1.00 0.00 C ATOM 79 O TYR A 5 -1.700 3.199 -6.543 1.00 0.00 O ATOM 80 CB TYR A 5 -3.401 3.106 -9.062 1.00 0.00 C ATOM 81 CG TYR A 5 -3.840 1.661 -9.018 1.00 0.00 C ATOM 82 CD1 TYR A 5 -2.931 0.644 -9.330 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.155 1.340 -8.668 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.338 -0.695 -9.293 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.564 0.002 -8.630 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.656 -1.016 -8.943 1.00 0.00 C ATOM 87 OH TYR A 5 -5.058 -2.335 -8.907 1.00 0.00 O ATOM 0 H TYR A 5 -2.234 5.329 -7.882 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.758 3.721 -7.456 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.916 3.627 -9.869 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.334 3.164 -9.275 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.915 0.892 -9.599 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.856 2.125 -8.427 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.636 -1.480 -9.534 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.580 -0.245 -8.359 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.001 -2.383 -8.645 1.00 0.00 H new ATOM 97 N CYS A 6 -3.585 2.450 -5.665 1.00 0.00 N ATOM 98 CA CYS A 6 -2.852 1.777 -4.548 1.00 0.00 C ATOM 99 C CYS A 6 -2.963 0.251 -4.688 1.00 0.00 C ATOM 100 O CYS A 6 -3.920 -0.344 -4.233 1.00 0.00 O ATOM 101 CB CYS A 6 -3.539 2.243 -3.259 1.00 0.00 C ATOM 102 SG CYS A 6 -2.584 1.669 -1.831 1.00 0.00 S ATOM 0 H CYS A 6 -4.599 2.346 -5.644 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.791 2.028 -4.551 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.616 3.330 -3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.555 1.851 -3.213 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.390 1.170 -0.942 1.00 0.00 H new ATOM 107 N ASP A 7 -1.991 -0.393 -5.312 1.00 0.00 N ATOM 108 CA ASP A 7 -2.065 -1.897 -5.467 1.00 0.00 C ATOM 109 C ASP A 7 -2.318 -2.570 -4.102 1.00 0.00 C ATOM 110 O ASP A 7 -3.027 -3.556 -4.021 1.00 0.00 O ATOM 111 CB ASP A 7 -0.712 -2.353 -6.043 1.00 0.00 C ATOM 112 CG ASP A 7 0.422 -1.915 -5.114 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.547 -0.723 -4.882 1.00 0.00 O ATOM 114 OD2 ASP A 7 1.148 -2.779 -4.650 1.00 0.00 O ATOM 0 H ASP A 7 -1.163 0.047 -5.714 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.886 -2.178 -6.126 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.702 -3.437 -6.158 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.567 -1.926 -7.035 1.00 0.00 H new ATOM 119 N TYR A 8 -1.759 -2.042 -3.029 1.00 0.00 N ATOM 120 CA TYR A 8 -2.001 -2.669 -1.678 1.00 0.00 C ATOM 121 C TYR A 8 -3.503 -2.621 -1.336 1.00 0.00 C ATOM 122 O TYR A 8 -4.017 -3.513 -0.687 1.00 0.00 O ATOM 123 CB TYR A 8 -1.204 -1.843 -0.653 1.00 0.00 C ATOM 124 CG TYR A 8 0.268 -1.902 -0.984 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.907 -0.784 -1.535 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.993 -3.072 -0.740 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.272 -0.839 -1.842 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.358 -3.128 -1.046 1.00 0.00 C ATOM 129 CZ TYR A 8 2.997 -2.012 -1.598 1.00 0.00 C ATOM 130 OH TYR A 8 4.342 -2.066 -1.900 1.00 0.00 O ATOM 0 H TYR A 8 -1.156 -1.219 -3.028 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.687 -3.713 -1.670 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.547 -0.808 -0.660 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.376 -2.229 0.352 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.347 0.120 -1.723 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.500 -3.934 -0.315 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.765 0.023 -2.267 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.918 -4.032 -0.856 1.00 0.00 H new ATOM 0 HH TYR A 8 4.694 -2.951 -1.668 1.00 0.00 H new ATOM 140 N CYS A 9 -4.213 -1.592 -1.764 1.00 0.00 N ATOM 141 CA CYS A 9 -5.681 -1.512 -1.450 1.00 0.00 C ATOM 142 C CYS A 9 -6.555 -2.052 -2.605 1.00 0.00 C ATOM 143 O CYS A 9 -7.764 -2.103 -2.478 1.00 0.00 O ATOM 144 CB CYS A 9 -5.972 -0.022 -1.230 1.00 0.00 C ATOM 145 SG CYS A 9 -5.397 0.469 0.411 1.00 0.00 S ATOM 0 H CYS A 9 -3.842 -0.815 -2.310 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.918 -2.122 -0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.473 0.573 -1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.041 0.168 -1.324 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.061 1.725 0.395 1.00 0.00 H new ATOM 150 N ASP A 10 -5.981 -2.449 -3.735 1.00 0.00 N ATOM 151 CA ASP A 10 -6.818 -2.970 -4.868 1.00 0.00 C ATOM 152 C ASP A 10 -7.934 -1.969 -5.220 1.00 0.00 C ATOM 153 O ASP A 10 -9.050 -2.359 -5.511 1.00 0.00 O ATOM 154 CB ASP A 10 -7.413 -4.289 -4.365 1.00 0.00 C ATOM 155 CG ASP A 10 -6.338 -5.377 -4.390 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.216 -6.084 -3.403 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.654 -5.484 -5.395 1.00 0.00 O ATOM 0 H ASP A 10 -4.977 -2.432 -3.912 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.229 -3.114 -5.774 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.796 -4.165 -3.352 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.256 -4.582 -4.991 1.00 0.00 H new ATOM 162 N THR A 11 -7.643 -0.683 -5.197 1.00 0.00 N ATOM 163 CA THR A 11 -8.688 0.330 -5.532 1.00 0.00 C ATOM 164 C THR A 11 -8.066 1.475 -6.346 1.00 0.00 C ATOM 165 O THR A 11 -6.863 1.531 -6.520 1.00 0.00 O ATOM 166 CB THR A 11 -9.209 0.839 -4.181 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.216 1.816 -4.405 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.065 1.461 -3.374 1.00 0.00 C ATOM 0 H THR A 11 -6.728 -0.299 -4.961 1.00 0.00 H new ATOM 0 HA THR A 11 -9.493 -0.089 -6.136 1.00 0.00 H new ATOM 0 HB THR A 11 -9.624 0.002 -3.619 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.552 2.142 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.447 1.819 -2.418 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.293 0.711 -3.199 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.640 2.296 -3.930 1.00 0.00 H new ATOM 176 N TYR A 12 -8.873 2.384 -6.852 1.00 0.00 N ATOM 177 CA TYR A 12 -8.315 3.510 -7.657 1.00 0.00 C ATOM 178 C TYR A 12 -8.634 4.859 -6.994 1.00 0.00 C ATOM 179 O TYR A 12 -9.728 5.068 -6.505 1.00 0.00 O ATOM 180 CB TYR A 12 -9.010 3.397 -9.011 1.00 0.00 C ATOM 181 CG TYR A 12 -8.183 4.088 -10.066 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.029 3.472 -10.560 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.571 5.342 -10.554 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.260 4.107 -11.540 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.801 5.979 -11.535 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.645 5.361 -12.028 1.00 0.00 C ATOM 187 OH TYR A 12 -5.887 5.988 -12.996 1.00 0.00 O ATOM 0 H TYR A 12 -9.887 2.390 -6.740 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.230 3.458 -7.745 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.149 2.348 -9.273 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.002 3.847 -8.960 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.731 2.504 -10.184 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.463 5.817 -10.174 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.369 3.630 -11.920 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.099 6.947 -11.911 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.467 6.549 -13.553 1.00 0.00 H new ATOM 197 N LEU A 13 -7.692 5.782 -6.981 1.00 0.00 N ATOM 198 CA LEU A 13 -7.963 7.119 -6.355 1.00 0.00 C ATOM 199 C LEU A 13 -8.311 8.140 -7.449 1.00 0.00 C ATOM 200 O LEU A 13 -8.137 7.871 -8.623 1.00 0.00 O ATOM 201 CB LEU A 13 -6.667 7.516 -5.634 1.00 0.00 C ATOM 202 CG LEU A 13 -6.586 6.794 -4.285 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.822 5.478 -4.454 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.855 7.683 -3.273 1.00 0.00 C ATOM 0 H LEU A 13 -6.758 5.667 -7.373 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.803 7.085 -5.661 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.804 7.258 -6.248 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.639 8.595 -5.482 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.593 6.585 -3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.765 4.965 -3.494 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.342 4.845 -5.173 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.815 5.686 -4.815 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.797 7.170 -2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.848 7.893 -3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.399 8.620 -3.152 1.00 0.00 H new ATOM 216 N THR A 14 -8.808 9.306 -7.083 1.00 0.00 N ATOM 217 CA THR A 14 -9.167 10.323 -8.132 1.00 0.00 C ATOM 218 C THR A 14 -8.057 11.382 -8.300 1.00 0.00 C ATOM 219 O THR A 14 -7.877 11.912 -9.381 1.00 0.00 O ATOM 220 CB THR A 14 -10.493 10.965 -7.675 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.975 11.819 -8.703 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.301 11.782 -6.390 1.00 0.00 C ATOM 0 H THR A 14 -8.978 9.593 -6.119 1.00 0.00 H new ATOM 0 HA THR A 14 -9.275 9.852 -9.109 1.00 0.00 H new ATOM 0 HB THR A 14 -11.209 10.169 -7.472 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.819 12.229 -8.419 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.253 12.222 -6.093 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.939 11.130 -5.595 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.575 12.575 -6.568 1.00 0.00 H new ATOM 230 N HIS A 15 -7.313 11.700 -7.257 1.00 0.00 N ATOM 231 CA HIS A 15 -6.234 12.726 -7.400 1.00 0.00 C ATOM 232 C HIS A 15 -4.857 12.081 -7.187 1.00 0.00 C ATOM 233 O HIS A 15 -4.721 11.146 -6.420 1.00 0.00 O ATOM 234 CB HIS A 15 -6.513 13.763 -6.307 1.00 0.00 C ATOM 235 CG HIS A 15 -7.866 14.386 -6.528 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.302 14.787 -7.782 1.00 0.00 N ATOM 237 CD2 HIS A 15 -8.892 14.679 -5.664 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.538 15.295 -7.637 1.00 0.00 C ATOM 239 NE2 HIS A 15 -9.946 15.253 -6.367 1.00 0.00 N ATOM 0 H HIS A 15 -7.409 11.295 -6.326 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.227 13.176 -8.393 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.476 13.289 -5.326 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.742 14.533 -6.318 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.882 14.492 -4.600 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.129 15.689 -8.450 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.839 15.573 -5.992 1.00 0.00 H new ATOM 247 N ASP A 16 -3.832 12.568 -7.859 1.00 0.00 N ATOM 248 CA ASP A 16 -2.474 11.976 -7.685 1.00 0.00 C ATOM 249 C ASP A 16 -1.467 13.080 -7.324 1.00 0.00 C ATOM 250 O ASP A 16 -0.874 13.689 -8.194 1.00 0.00 O ATOM 251 CB ASP A 16 -2.139 11.360 -9.043 1.00 0.00 C ATOM 252 CG ASP A 16 -0.753 10.711 -8.993 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.080 10.720 -10.011 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.388 10.217 -7.939 1.00 0.00 O ATOM 0 H ASP A 16 -3.885 13.347 -8.516 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.436 11.237 -6.885 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.889 10.616 -9.310 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.163 12.128 -9.816 1.00 0.00 H new ATOM 259 N SER A 17 -1.271 13.347 -6.048 1.00 0.00 N ATOM 260 CA SER A 17 -0.307 14.416 -5.646 1.00 0.00 C ATOM 261 C SER A 17 0.365 14.050 -4.311 1.00 0.00 C ATOM 262 O SER A 17 0.052 13.029 -3.733 1.00 0.00 O ATOM 263 CB SER A 17 -1.164 15.678 -5.497 1.00 0.00 C ATOM 264 OG SER A 17 -0.580 16.732 -6.252 1.00 0.00 O ATOM 0 H SER A 17 -1.737 12.870 -5.276 1.00 0.00 H new ATOM 0 HA SER A 17 0.494 14.551 -6.372 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.179 15.486 -5.844 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.234 15.962 -4.447 1.00 0.00 H new ATOM 0 HG SER A 17 -1.126 17.541 -6.161 1.00 0.00 H new ATOM 270 N PRO A 18 1.267 14.894 -3.856 1.00 0.00 N ATOM 271 CA PRO A 18 1.963 14.622 -2.574 1.00 0.00 C ATOM 272 C PRO A 18 0.997 14.780 -1.382 1.00 0.00 C ATOM 273 O PRO A 18 1.134 14.095 -0.386 1.00 0.00 O ATOM 274 CB PRO A 18 3.073 15.671 -2.532 1.00 0.00 C ATOM 275 CG PRO A 18 2.591 16.780 -3.409 1.00 0.00 C ATOM 276 CD PRO A 18 1.720 16.157 -4.467 1.00 0.00 C ATOM 0 HA PRO A 18 2.349 13.605 -2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.248 16.020 -1.514 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.016 15.262 -2.895 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.030 17.513 -2.830 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.431 17.307 -3.862 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.879 16.801 -4.722 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.276 15.979 -5.388 1.00 0.00 H new ATOM 284 N SER A 19 0.016 15.661 -1.474 1.00 0.00 N ATOM 285 CA SER A 19 -0.948 15.820 -0.329 1.00 0.00 C ATOM 286 C SER A 19 -2.054 14.753 -0.418 1.00 0.00 C ATOM 287 O SER A 19 -2.494 14.236 0.592 1.00 0.00 O ATOM 288 CB SER A 19 -1.551 17.226 -0.456 1.00 0.00 C ATOM 289 OG SER A 19 -1.807 17.746 0.841 1.00 0.00 O ATOM 0 H SER A 19 -0.155 16.265 -2.278 1.00 0.00 H new ATOM 0 HA SER A 19 -0.447 15.695 0.631 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.866 17.881 -0.994 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.475 17.187 -1.034 1.00 0.00 H new ATOM 0 HG SER A 19 -2.191 18.644 0.763 1.00 0.00 H new ATOM 295 N VAL A 20 -2.506 14.410 -1.611 1.00 0.00 N ATOM 296 CA VAL A 20 -3.585 13.361 -1.726 1.00 0.00 C ATOM 297 C VAL A 20 -2.996 11.972 -1.427 1.00 0.00 C ATOM 298 O VAL A 20 -3.551 11.221 -0.646 1.00 0.00 O ATOM 299 CB VAL A 20 -4.104 13.424 -3.176 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.198 12.369 -3.392 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.676 14.820 -3.446 1.00 0.00 C ATOM 0 H VAL A 20 -2.182 14.803 -2.495 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.392 13.538 -1.015 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.281 13.223 -3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.557 12.423 -4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.789 11.377 -3.202 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.025 12.558 -2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.045 14.870 -4.471 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.496 15.017 -2.755 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.895 15.567 -3.304 1.00 0.00 H new ATOM 311 N ARG A 21 -1.879 11.618 -2.036 1.00 0.00 N ATOM 312 CA ARG A 21 -1.278 10.260 -1.760 1.00 0.00 C ATOM 313 C ARG A 21 -1.007 10.108 -0.256 1.00 0.00 C ATOM 314 O ARG A 21 -1.440 9.149 0.356 1.00 0.00 O ATOM 315 CB ARG A 21 0.040 10.187 -2.548 1.00 0.00 C ATOM 316 CG ARG A 21 -0.263 10.027 -4.039 1.00 0.00 C ATOM 317 CD ARG A 21 0.977 9.490 -4.758 1.00 0.00 C ATOM 318 NE ARG A 21 1.896 10.657 -4.865 1.00 0.00 N ATOM 319 CZ ARG A 21 2.333 11.038 -6.033 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.438 10.534 -6.512 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.665 11.921 -6.723 1.00 0.00 N ATOM 0 H ARG A 21 -1.365 12.197 -2.700 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.954 9.460 -2.062 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.626 11.090 -2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.640 9.348 -2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.102 9.345 -4.179 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.557 10.986 -4.466 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.437 8.676 -4.198 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.723 9.096 -5.742 1.00 0.00 H new ATOM 0 HE ARG A 21 2.184 11.158 -4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.959 9.843 -5.973 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.780 10.832 -7.426 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.801 12.313 -6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.007 12.219 -7.637 1.00 0.00 H new ATOM 335 N LYS A 22 -0.310 11.049 0.354 1.00 0.00 N ATOM 336 CA LYS A 22 -0.048 10.934 1.837 1.00 0.00 C ATOM 337 C LYS A 22 -1.390 10.882 2.585 1.00 0.00 C ATOM 338 O LYS A 22 -1.549 10.118 3.519 1.00 0.00 O ATOM 339 CB LYS A 22 0.751 12.179 2.261 1.00 0.00 C ATOM 340 CG LYS A 22 2.245 11.848 2.275 1.00 0.00 C ATOM 341 CD LYS A 22 2.717 11.542 0.852 1.00 0.00 C ATOM 342 CE LYS A 22 4.246 11.477 0.825 1.00 0.00 C ATOM 343 NZ LYS A 22 4.573 10.616 -0.346 1.00 0.00 N ATOM 0 H LYS A 22 0.082 11.875 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 22 0.513 10.029 2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.556 13.001 1.572 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.432 12.509 3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.810 12.686 2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.432 10.992 2.923 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.296 10.595 0.513 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.363 12.312 0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.682 12.470 0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.640 11.053 1.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.605 10.523 -0.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.151 9.675 -0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.192 11.048 -1.212 1.00 0.00 H new ATOM 357 N THR A 23 -2.376 11.663 2.165 1.00 0.00 N ATOM 358 CA THR A 23 -3.720 11.606 2.854 1.00 0.00 C ATOM 359 C THR A 23 -4.220 10.148 2.814 1.00 0.00 C ATOM 360 O THR A 23 -4.690 9.621 3.805 1.00 0.00 O ATOM 361 CB THR A 23 -4.661 12.548 2.063 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.273 13.896 2.295 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.115 12.368 2.513 1.00 0.00 C ATOM 0 H THR A 23 -2.309 12.324 1.391 1.00 0.00 H new ATOM 0 HA THR A 23 -3.675 11.921 3.897 1.00 0.00 H new ATOM 0 HB THR A 23 -4.586 12.304 1.003 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.946 14.291 1.460 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.758 13.040 1.944 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.424 11.337 2.341 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.198 12.599 3.575 1.00 0.00 H new ATOM 371 N HIS A 24 -4.080 9.483 1.682 1.00 0.00 N ATOM 372 CA HIS A 24 -4.508 8.044 1.606 1.00 0.00 C ATOM 373 C HIS A 24 -3.646 7.219 2.582 1.00 0.00 C ATOM 374 O HIS A 24 -4.140 6.333 3.252 1.00 0.00 O ATOM 375 CB HIS A 24 -4.256 7.587 0.155 1.00 0.00 C ATOM 376 CG HIS A 24 -4.594 6.124 0.019 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.881 5.673 -0.224 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.819 4.999 0.134 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.839 4.327 -0.242 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.603 3.865 -0.027 1.00 0.00 N ATOM 0 H HIS A 24 -3.694 9.870 0.821 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.556 7.913 1.874 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.863 8.176 -0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.213 7.756 -0.114 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.708 6.253 -0.364 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.756 4.996 0.322 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.700 3.697 -0.410 1.00 0.00 H new ATOM 388 N CYS A 25 -2.360 7.507 2.663 1.00 0.00 N ATOM 389 CA CYS A 25 -1.476 6.736 3.595 1.00 0.00 C ATOM 390 C CYS A 25 -1.368 7.458 4.948 1.00 0.00 C ATOM 391 O CYS A 25 -0.281 7.763 5.406 1.00 0.00 O ATOM 392 CB CYS A 25 -0.107 6.686 2.906 1.00 0.00 C ATOM 393 SG CYS A 25 0.868 5.323 3.587 1.00 0.00 S ATOM 0 H CYS A 25 -1.892 8.238 2.126 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.867 5.738 3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.234 6.554 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.419 7.630 3.051 1.00 0.00 H new ATOM 0 HG CYS A 25 2.027 5.282 2.999 1.00 0.00 H new ATOM 399 N SER A 26 -2.482 7.734 5.596 1.00 0.00 N ATOM 400 CA SER A 26 -2.423 8.433 6.915 1.00 0.00 C ATOM 401 C SER A 26 -3.015 7.543 8.019 1.00 0.00 C ATOM 402 O SER A 26 -3.676 8.029 8.917 1.00 0.00 O ATOM 403 CB SER A 26 -3.267 9.693 6.732 1.00 0.00 C ATOM 404 OG SER A 26 -2.643 10.778 7.406 1.00 0.00 O ATOM 0 H SER A 26 -3.420 7.505 5.267 1.00 0.00 H new ATOM 0 HA SER A 26 -1.400 8.666 7.212 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.374 9.922 5.672 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.270 9.533 7.127 1.00 0.00 H new ATOM 0 HG SER A 26 -3.181 11.589 7.289 1.00 0.00 H new ATOM 410 N GLY A 27 -2.791 6.243 7.965 1.00 0.00 N ATOM 411 CA GLY A 27 -3.350 5.347 9.017 1.00 0.00 C ATOM 412 C GLY A 27 -2.390 4.178 9.270 1.00 0.00 C ATOM 413 O GLY A 27 -2.007 3.481 8.351 1.00 0.00 O ATOM 0 H GLY A 27 -2.248 5.775 7.239 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.506 5.907 9.939 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.324 4.969 8.705 1.00 0.00 H new ATOM 417 N ARG A 28 -2.008 3.941 10.511 1.00 0.00 N ATOM 418 CA ARG A 28 -1.079 2.786 10.798 1.00 0.00 C ATOM 419 C ARG A 28 -1.668 1.471 10.239 1.00 0.00 C ATOM 420 O ARG A 28 -0.933 0.564 9.895 1.00 0.00 O ATOM 421 CB ARG A 28 -0.949 2.703 12.329 1.00 0.00 C ATOM 422 CG ARG A 28 0.008 1.567 12.709 1.00 0.00 C ATOM 423 CD ARG A 28 -0.796 0.317 13.085 1.00 0.00 C ATOM 424 NE ARG A 28 -0.138 -0.212 14.313 1.00 0.00 N ATOM 425 CZ ARG A 28 0.682 -1.224 14.228 1.00 0.00 C ATOM 426 NH1 ARG A 28 1.663 -1.200 13.369 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.521 -2.261 15.006 1.00 0.00 N ATOM 0 H ARG A 28 -2.293 4.486 11.325 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.108 2.935 10.326 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.579 3.649 12.723 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.928 2.532 12.777 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.674 1.345 11.875 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.636 1.872 13.546 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.841 0.562 13.272 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.780 -0.419 12.281 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.328 0.216 15.219 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.790 -0.390 12.763 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.303 -1.991 13.304 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.245 -2.279 15.679 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.161 -3.052 14.940 1.00 0.00 H new ATOM 441 N LYS A 29 -2.984 1.356 10.140 1.00 0.00 N ATOM 442 CA LYS A 29 -3.582 0.085 9.593 1.00 0.00 C ATOM 443 C LYS A 29 -3.097 -0.167 8.154 1.00 0.00 C ATOM 444 O LYS A 29 -2.940 -1.304 7.751 1.00 0.00 O ATOM 445 CB LYS A 29 -5.109 0.270 9.606 1.00 0.00 C ATOM 446 CG LYS A 29 -5.787 -1.098 9.703 1.00 0.00 C ATOM 447 CD LYS A 29 -7.241 -0.918 10.144 1.00 0.00 C ATOM 448 CE LYS A 29 -7.954 -2.272 10.117 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.608 -2.914 11.416 1.00 0.00 N ATOM 0 H LYS A 29 -3.656 2.075 10.410 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.281 -0.771 10.196 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.403 0.894 10.450 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.432 0.784 8.701 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.749 -1.604 8.738 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.256 -1.729 10.415 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.278 -0.496 11.148 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.748 -0.215 9.483 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.032 -2.149 10.012 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.619 -2.878 9.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.444 -3.930 11.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.746 -2.477 11.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.392 -2.784 12.087 1.00 0.00 H new ATOM 463 N HIS A 30 -2.863 0.875 7.366 1.00 0.00 N ATOM 464 CA HIS A 30 -2.392 0.654 5.942 1.00 0.00 C ATOM 465 C HIS A 30 -1.197 -0.319 5.906 1.00 0.00 C ATOM 466 O HIS A 30 -1.099 -1.144 5.017 1.00 0.00 O ATOM 467 CB HIS A 30 -1.962 2.026 5.399 1.00 0.00 C ATOM 468 CG HIS A 30 -2.003 2.002 3.895 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.858 1.900 3.122 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.049 2.064 3.010 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.240 1.903 1.830 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.568 2.000 1.705 1.00 0.00 N ATOM 0 H HIS A 30 -2.975 1.851 7.641 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.189 0.218 5.340 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.624 2.804 5.780 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.956 2.267 5.743 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.090 2.150 3.284 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.557 1.835 0.996 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.110 2.022 0.841 1.00 0.00 H new ATOM 480 N LYS A 31 -0.295 -0.242 6.867 1.00 0.00 N ATOM 481 CA LYS A 31 0.875 -1.193 6.863 1.00 0.00 C ATOM 482 C LYS A 31 0.357 -2.629 7.007 1.00 0.00 C ATOM 483 O LYS A 31 0.615 -3.468 6.163 1.00 0.00 O ATOM 484 CB LYS A 31 1.762 -0.821 8.061 1.00 0.00 C ATOM 485 CG LYS A 31 3.170 -1.379 7.846 1.00 0.00 C ATOM 486 CD LYS A 31 4.149 -0.670 8.784 1.00 0.00 C ATOM 487 CE LYS A 31 5.512 -0.542 8.100 1.00 0.00 C ATOM 488 NZ LYS A 31 5.360 0.590 7.146 1.00 0.00 N ATOM 0 H LYS A 31 -0.316 0.424 7.639 1.00 0.00 H new ATOM 0 HA LYS A 31 1.443 -1.126 5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.802 0.262 8.175 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.337 -1.223 8.981 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.180 -2.452 8.036 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.475 -1.236 6.809 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.768 0.317 9.046 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.248 -1.230 9.714 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.301 -0.343 8.826 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.781 -1.462 7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.276 1.067 7.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.034 0.228 6.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.664 1.267 7.518 1.00 0.00 H new ATOM 502 N GLU A 32 -0.395 -2.919 8.053 1.00 0.00 N ATOM 503 CA GLU A 32 -0.944 -4.315 8.210 1.00 0.00 C ATOM 504 C GLU A 32 -1.811 -4.658 6.984 1.00 0.00 C ATOM 505 O GLU A 32 -1.780 -5.770 6.491 1.00 0.00 O ATOM 506 CB GLU A 32 -1.802 -4.318 9.484 1.00 0.00 C ATOM 507 CG GLU A 32 -0.922 -4.646 10.692 1.00 0.00 C ATOM 508 CD GLU A 32 -0.183 -3.385 11.142 1.00 0.00 C ATOM 509 OE1 GLU A 32 -0.789 -2.328 11.118 1.00 0.00 O ATOM 510 OE2 GLU A 32 0.977 -3.499 11.502 1.00 0.00 O ATOM 0 H GLU A 32 -0.649 -2.263 8.792 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.146 -5.054 8.284 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.275 -3.345 9.619 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.603 -5.052 9.394 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.534 -5.032 11.507 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.207 -5.427 10.433 1.00 0.00 H new ATOM 517 N ASN A 33 -2.574 -3.704 6.475 1.00 0.00 N ATOM 518 CA ASN A 33 -3.427 -3.990 5.265 1.00 0.00 C ATOM 519 C ASN A 33 -2.547 -4.498 4.107 1.00 0.00 C ATOM 520 O ASN A 33 -2.947 -5.379 3.368 1.00 0.00 O ATOM 521 CB ASN A 33 -4.095 -2.660 4.875 1.00 0.00 C ATOM 522 CG ASN A 33 -5.317 -2.419 5.769 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.913 -3.358 6.260 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.722 -1.195 6.008 1.00 0.00 N ATOM 0 H ASN A 33 -2.641 -2.754 6.840 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.171 -4.757 5.480 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.385 -1.839 4.982 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.397 -2.686 3.828 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.534 -1.034 6.604 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.225 -0.404 5.598 1.00 0.00 H new ATOM 531 N VAL A 34 -1.351 -3.959 3.943 1.00 0.00 N ATOM 532 CA VAL A 34 -0.465 -4.442 2.819 1.00 0.00 C ATOM 533 C VAL A 34 -0.215 -5.958 2.959 1.00 0.00 C ATOM 534 O VAL A 34 -0.150 -6.664 1.970 1.00 0.00 O ATOM 535 CB VAL A 34 0.853 -3.643 2.924 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.898 -4.193 1.941 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.563 -2.179 2.586 1.00 0.00 C ATOM 0 H VAL A 34 -0.956 -3.221 4.526 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.928 -4.285 1.845 1.00 0.00 H new ATOM 0 HB VAL A 34 1.248 -3.732 3.936 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.819 -3.617 2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.100 -5.239 2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.517 -4.113 0.923 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.484 -1.600 2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.167 -2.111 1.573 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.169 -1.781 3.289 1.00 0.00 H new ATOM 547 N LYS A 35 -0.084 -6.472 4.171 1.00 0.00 N ATOM 548 CA LYS A 35 0.150 -7.958 4.330 1.00 0.00 C ATOM 549 C LYS A 35 -0.961 -8.735 3.608 1.00 0.00 C ATOM 550 O LYS A 35 -0.697 -9.708 2.926 1.00 0.00 O ATOM 551 CB LYS A 35 0.114 -8.259 5.836 1.00 0.00 C ATOM 552 CG LYS A 35 0.685 -9.655 6.091 1.00 0.00 C ATOM 553 CD LYS A 35 1.434 -9.666 7.426 1.00 0.00 C ATOM 554 CE LYS A 35 0.499 -10.158 8.534 1.00 0.00 C ATOM 555 NZ LYS A 35 -0.173 -8.930 9.041 1.00 0.00 N ATOM 0 H LYS A 35 -0.128 -5.940 5.040 1.00 0.00 H new ATOM 0 HA LYS A 35 1.106 -8.256 3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.692 -7.513 6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.910 -8.200 6.205 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.119 -10.391 6.107 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.359 -9.937 5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.308 -10.314 7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.796 -8.665 7.660 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.226 -10.875 8.150 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.055 -10.660 9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.040 -8.810 10.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.172 -8.103 8.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.201 -9.019 8.912 1.00 0.00 H new ATOM 569 N ASP A 36 -2.200 -8.302 3.733 1.00 0.00 N ATOM 570 CA ASP A 36 -3.315 -9.022 3.020 1.00 0.00 C ATOM 571 C ASP A 36 -3.052 -9.048 1.500 1.00 0.00 C ATOM 572 O ASP A 36 -3.492 -9.953 0.816 1.00 0.00 O ATOM 573 CB ASP A 36 -4.607 -8.245 3.317 1.00 0.00 C ATOM 574 CG ASP A 36 -5.800 -8.984 2.710 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.317 -9.874 3.366 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.177 -8.649 1.598 1.00 0.00 O ATOM 0 H ASP A 36 -2.485 -7.495 4.288 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.389 -10.055 3.360 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.741 -8.140 4.394 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.541 -7.238 2.904 1.00 0.00 H new ATOM 581 N TYR A 37 -2.343 -8.067 0.958 1.00 0.00 N ATOM 582 CA TYR A 37 -2.081 -8.077 -0.526 1.00 0.00 C ATOM 583 C TYR A 37 -1.101 -9.206 -0.887 1.00 0.00 C ATOM 584 O TYR A 37 -1.379 -10.009 -1.757 1.00 0.00 O ATOM 585 CB TYR A 37 -1.469 -6.711 -0.878 1.00 0.00 C ATOM 586 CG TYR A 37 -1.295 -6.607 -2.373 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.419 -6.574 -3.208 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.010 -6.545 -2.925 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.257 -6.479 -4.595 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.151 -6.449 -4.313 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.973 -6.417 -5.149 1.00 0.00 C ATOM 592 OH TYR A 37 -0.813 -6.323 -6.516 1.00 0.00 O ATOM 0 H TYR A 37 -1.945 -7.279 1.469 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.002 -8.249 -1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.114 -5.909 -0.520 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.507 -6.593 -0.380 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.410 -6.622 -2.782 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.857 -6.571 -2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.124 -6.453 -5.239 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.142 -6.400 -4.739 1.00 0.00 H new ATOM 0 HH TYR A 37 0.142 -6.289 -6.732 1.00 0.00 H new ATOM 602 N TYR A 38 0.043 -9.281 -0.229 1.00 0.00 N ATOM 603 CA TYR A 38 1.016 -10.376 -0.559 1.00 0.00 C ATOM 604 C TYR A 38 0.922 -11.536 0.455 1.00 0.00 C ATOM 605 O TYR A 38 1.909 -12.180 0.752 1.00 0.00 O ATOM 606 CB TYR A 38 2.422 -9.728 -0.585 1.00 0.00 C ATOM 607 CG TYR A 38 2.899 -9.330 0.801 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.627 -10.238 1.583 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.636 -8.044 1.293 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.084 -9.862 2.851 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.092 -7.671 2.562 1.00 0.00 C ATOM 612 CZ TYR A 38 3.815 -8.579 3.341 1.00 0.00 C ATOM 613 OH TYR A 38 4.266 -8.209 4.592 1.00 0.00 O ATOM 0 H TYR A 38 0.337 -8.641 0.509 1.00 0.00 H new ATOM 0 HA TYR A 38 0.792 -10.822 -1.528 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.134 -10.427 -1.025 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.402 -8.847 -1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.835 -11.229 1.206 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.080 -7.340 0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.645 -10.562 3.452 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.885 -6.681 2.940 1.00 0.00 H new ATOM 0 HH TYR A 38 5.246 -8.183 4.592 1.00 0.00 H new ATOM 623 N GLN A 39 -0.258 -11.834 0.969 1.00 0.00 N ATOM 624 CA GLN A 39 -0.381 -12.978 1.940 1.00 0.00 C ATOM 625 C GLN A 39 -0.492 -14.309 1.179 1.00 0.00 C ATOM 626 O GLN A 39 0.051 -15.313 1.601 1.00 0.00 O ATOM 627 CB GLN A 39 -1.656 -12.725 2.760 1.00 0.00 C ATOM 628 CG GLN A 39 -1.740 -13.741 3.901 1.00 0.00 C ATOM 629 CD GLN A 39 -2.515 -14.978 3.430 1.00 0.00 C ATOM 630 OE1 GLN A 39 -1.928 -16.011 3.178 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.818 -14.923 3.297 1.00 0.00 N ATOM 0 H GLN A 39 -1.127 -11.342 0.761 1.00 0.00 H new ATOM 0 HA GLN A 39 0.494 -13.041 2.587 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.648 -11.712 3.161 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.535 -12.807 2.120 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.738 -14.027 4.222 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.236 -13.295 4.763 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.316 -14.058 3.507 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.334 -15.745 2.983 1.00 0.00 H new ATOM 640 N LYS A 40 -1.181 -14.328 0.057 1.00 0.00 N ATOM 641 CA LYS A 40 -1.310 -15.601 -0.726 1.00 0.00 C ATOM 642 C LYS A 40 -0.518 -15.518 -2.045 1.00 0.00 C ATOM 643 O LYS A 40 -0.880 -16.146 -3.023 1.00 0.00 O ATOM 644 CB LYS A 40 -2.796 -15.728 -1.027 1.00 0.00 C ATOM 645 CG LYS A 40 -3.191 -17.205 -1.067 1.00 0.00 C ATOM 646 CD LYS A 40 -4.627 -17.364 -0.563 1.00 0.00 C ATOM 647 CE LYS A 40 -4.777 -18.718 0.136 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.029 -19.691 -0.963 1.00 0.00 N ATOM 0 H LYS A 40 -1.656 -13.521 -0.347 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.918 -16.454 -0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.377 -15.207 -0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.025 -15.255 -1.982 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.107 -17.587 -2.084 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.511 -17.791 -0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.873 -16.557 0.128 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.326 -17.294 -1.396 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.877 -18.976 0.694 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.601 -18.705 0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.143 -20.644 -0.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.896 -19.423 -1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.225 -19.686 -1.622 1.00 0.00 H new ATOM 662 N TRP A 41 0.555 -14.756 -2.087 1.00 0.00 N ATOM 663 CA TRP A 41 1.353 -14.654 -3.357 1.00 0.00 C ATOM 664 C TRP A 41 2.456 -15.726 -3.372 1.00 0.00 C ATOM 665 O TRP A 41 2.717 -16.331 -4.395 1.00 0.00 O ATOM 666 CB TRP A 41 1.966 -13.241 -3.360 1.00 0.00 C ATOM 667 CG TRP A 41 2.782 -13.024 -4.600 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.456 -13.457 -5.842 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.052 -12.322 -4.735 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.446 -13.066 -6.726 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.451 -12.363 -6.092 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.889 -11.659 -3.817 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.637 -11.769 -6.523 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.082 -11.059 -4.249 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.457 -11.114 -5.599 1.00 0.00 C ATOM 0 H TRP A 41 0.910 -14.205 -1.305 1.00 0.00 H new ATOM 0 HA TRP A 41 0.734 -14.816 -4.240 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.174 -12.495 -3.304 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.592 -13.108 -2.478 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.569 -14.016 -6.100 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.435 -13.272 -7.725 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.611 -11.612 -2.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.920 -11.815 -7.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.716 -10.551 -3.537 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.377 -10.651 -5.924 1.00 0.00 H new ATOM 686 N MET A 42 3.104 -15.970 -2.250 1.00 0.00 N ATOM 687 CA MET A 42 4.183 -17.010 -2.224 1.00 0.00 C ATOM 688 C MET A 42 4.358 -17.570 -0.799 1.00 0.00 C ATOM 689 O MET A 42 4.081 -18.728 -0.550 1.00 0.00 O ATOM 690 CB MET A 42 5.455 -16.279 -2.680 1.00 0.00 C ATOM 691 CG MET A 42 6.069 -17.009 -3.877 1.00 0.00 C ATOM 692 SD MET A 42 7.266 -15.926 -4.695 1.00 0.00 S ATOM 693 CE MET A 42 6.071 -14.801 -5.457 1.00 0.00 C ATOM 0 H MET A 42 2.932 -15.498 -1.362 1.00 0.00 H new ATOM 0 HA MET A 42 3.950 -17.859 -2.867 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.217 -15.251 -2.952 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.173 -16.234 -1.862 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.558 -17.925 -3.546 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.287 -17.301 -4.579 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.248 -14.755 -6.532 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.060 -15.164 -5.271 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.184 -13.805 -5.028 1.00 0.00 H new ATOM 703 N GLU A 43 4.814 -16.761 0.136 1.00 0.00 N ATOM 704 CA GLU A 43 5.000 -17.257 1.532 1.00 0.00 C ATOM 705 C GLU A 43 4.215 -16.374 2.515 1.00 0.00 C ATOM 706 O GLU A 43 3.354 -15.615 2.113 1.00 0.00 O ATOM 707 CB GLU A 43 6.504 -17.150 1.792 1.00 0.00 C ATOM 708 CG GLU A 43 6.978 -18.368 2.587 1.00 0.00 C ATOM 709 CD GLU A 43 7.505 -19.434 1.626 1.00 0.00 C ATOM 710 OE1 GLU A 43 6.858 -20.460 1.497 1.00 0.00 O ATOM 711 OE2 GLU A 43 8.549 -19.207 1.035 1.00 0.00 O ATOM 0 H GLU A 43 5.063 -15.783 -0.013 1.00 0.00 H new ATOM 0 HA GLU A 43 4.637 -18.276 1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.043 -17.089 0.846 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.723 -16.236 2.344 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.761 -18.076 3.287 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.156 -18.771 3.178 1.00 0.00 H new ATOM 718 N GLU A 44 4.503 -16.459 3.800 1.00 0.00 N ATOM 719 CA GLU A 44 3.765 -15.611 4.788 1.00 0.00 C ATOM 720 C GLU A 44 4.756 -14.823 5.664 1.00 0.00 C ATOM 721 O GLU A 44 4.540 -14.659 6.850 1.00 0.00 O ATOM 722 CB GLU A 44 2.945 -16.594 5.635 1.00 0.00 C ATOM 723 CG GLU A 44 3.873 -17.584 6.348 1.00 0.00 C ATOM 724 CD GLU A 44 3.093 -18.320 7.439 1.00 0.00 C ATOM 725 OE1 GLU A 44 3.407 -18.122 8.601 1.00 0.00 O ATOM 726 OE2 GLU A 44 2.195 -19.069 7.094 1.00 0.00 O ATOM 0 H GLU A 44 5.212 -17.075 4.199 1.00 0.00 H new ATOM 0 HA GLU A 44 3.127 -14.874 4.300 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.353 -16.047 6.369 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.244 -17.135 5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.279 -18.298 5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.720 -17.055 6.786 1.00 0.00 H new ATOM 733 N GLN A 45 5.839 -14.333 5.092 1.00 0.00 N ATOM 734 CA GLN A 45 6.830 -13.557 5.906 1.00 0.00 C ATOM 735 C GLN A 45 7.697 -12.668 4.996 1.00 0.00 C ATOM 736 O GLN A 45 8.849 -12.970 4.743 1.00 0.00 O ATOM 737 CB GLN A 45 7.688 -14.616 6.601 1.00 0.00 C ATOM 738 CG GLN A 45 8.126 -14.097 7.971 1.00 0.00 C ATOM 739 CD GLN A 45 8.888 -15.200 8.717 1.00 0.00 C ATOM 740 OE1 GLN A 45 8.636 -16.371 8.506 1.00 0.00 O ATOM 741 NE2 GLN A 45 9.815 -14.882 9.587 1.00 0.00 N ATOM 0 H GLN A 45 6.074 -14.438 4.105 1.00 0.00 H new ATOM 0 HA GLN A 45 6.344 -12.893 6.620 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.122 -15.541 6.714 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.561 -14.849 5.992 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.760 -13.218 7.853 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.256 -13.787 8.549 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.030 -13.901 9.768 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.321 -15.615 10.084 1.00 0.00 H new ATOM 750 N ALA A 46 7.154 -11.576 4.498 1.00 0.00 N ATOM 751 CA ALA A 46 7.948 -10.680 3.607 1.00 0.00 C ATOM 752 C ALA A 46 7.704 -9.210 3.974 1.00 0.00 C ATOM 753 O ALA A 46 6.896 -8.541 3.355 1.00 0.00 O ATOM 754 CB ALA A 46 7.433 -10.970 2.197 1.00 0.00 C ATOM 0 H ALA A 46 6.196 -11.272 4.674 1.00 0.00 H new ATOM 0 HA ALA A 46 9.020 -10.855 3.697 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.968 -10.349 1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.596 -12.021 1.959 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.367 -10.747 2.146 1.00 0.00 H new ATOM 760 N GLN A 47 8.396 -8.693 4.971 1.00 0.00 N ATOM 761 CA GLN A 47 8.192 -7.260 5.353 1.00 0.00 C ATOM 762 C GLN A 47 9.424 -6.422 4.964 1.00 0.00 C ATOM 763 O GLN A 47 9.791 -5.496 5.663 1.00 0.00 O ATOM 764 CB GLN A 47 7.999 -7.267 6.874 1.00 0.00 C ATOM 765 CG GLN A 47 6.816 -6.367 7.245 1.00 0.00 C ATOM 766 CD GLN A 47 7.040 -5.779 8.644 1.00 0.00 C ATOM 767 OE1 GLN A 47 8.163 -5.530 9.033 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.014 -5.544 9.426 1.00 0.00 N ATOM 0 H GLN A 47 9.085 -9.199 5.528 1.00 0.00 H new ATOM 0 HA GLN A 47 7.336 -6.819 4.842 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.819 -8.284 7.223 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.905 -6.916 7.368 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.712 -5.565 6.514 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.889 -6.940 7.224 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.069 -5.752 9.103 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.161 -5.154 10.357 1.00 0.00 H new ATOM 777 N SER A 48 10.060 -6.728 3.850 1.00 0.00 N ATOM 778 CA SER A 48 11.254 -5.937 3.421 1.00 0.00 C ATOM 779 C SER A 48 10.942 -5.204 2.107 1.00 0.00 C ATOM 780 O SER A 48 11.059 -3.995 2.029 1.00 0.00 O ATOM 781 CB SER A 48 12.365 -6.966 3.214 1.00 0.00 C ATOM 782 OG SER A 48 12.396 -7.853 4.325 1.00 0.00 O ATOM 0 H SER A 48 9.800 -7.491 3.225 1.00 0.00 H new ATOM 0 HA SER A 48 11.540 -5.182 4.153 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.193 -7.524 2.293 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.327 -6.464 3.108 1.00 0.00 H new ATOM 0 HG SER A 48 13.106 -8.516 4.195 1.00 0.00 H new ATOM 788 N LEU A 49 10.531 -5.920 1.076 1.00 0.00 N ATOM 789 CA LEU A 49 10.201 -5.231 -0.224 1.00 0.00 C ATOM 790 C LEU A 49 9.068 -4.196 -0.035 1.00 0.00 C ATOM 791 O LEU A 49 8.949 -3.273 -0.820 1.00 0.00 O ATOM 792 CB LEU A 49 9.773 -6.325 -1.225 1.00 0.00 C ATOM 793 CG LEU A 49 8.534 -7.077 -0.704 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.458 -7.118 -1.794 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.919 -8.512 -0.321 1.00 0.00 C ATOM 0 H LEU A 49 10.412 -6.933 1.077 1.00 0.00 H new ATOM 0 HA LEU A 49 11.070 -4.686 -0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.552 -5.875 -2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.593 -7.026 -1.379 1.00 0.00 H new ATOM 0 HG LEU A 49 8.147 -6.558 0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.583 -7.651 -1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.175 -6.101 -2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.849 -7.632 -2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.039 -9.039 0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.312 -9.029 -1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.680 -8.489 0.459 1.00 0.00 H new ATOM 807 N ILE A 50 8.242 -4.318 0.995 1.00 0.00 N ATOM 808 CA ILE A 50 7.147 -3.300 1.193 1.00 0.00 C ATOM 809 C ILE A 50 7.776 -1.935 1.529 1.00 0.00 C ATOM 810 O ILE A 50 7.320 -0.910 1.058 1.00 0.00 O ATOM 811 CB ILE A 50 6.281 -3.801 2.371 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.637 -5.152 2.012 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.181 -2.778 2.687 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.738 -5.008 0.779 1.00 0.00 C ATOM 0 H ILE A 50 8.279 -5.063 1.691 1.00 0.00 H new ATOM 0 HA ILE A 50 6.540 -3.181 0.295 1.00 0.00 H new ATOM 0 HB ILE A 50 6.918 -3.926 3.246 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.414 -5.892 1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.051 -5.518 2.855 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.576 -3.140 3.518 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.637 -1.825 2.957 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.548 -2.642 1.810 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.291 -5.973 0.540 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.950 -4.284 0.986 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.333 -4.664 -0.067 1.00 0.00 H new ATOM 826 N ASP A 51 8.821 -1.912 2.335 1.00 0.00 N ATOM 827 CA ASP A 51 9.467 -0.595 2.683 1.00 0.00 C ATOM 828 C ASP A 51 10.243 -0.042 1.474 1.00 0.00 C ATOM 829 O ASP A 51 10.275 1.155 1.256 1.00 0.00 O ATOM 830 CB ASP A 51 10.430 -0.870 3.850 1.00 0.00 C ATOM 831 CG ASP A 51 10.430 0.323 4.807 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.528 0.100 6.002 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.330 1.441 4.328 1.00 0.00 O ATOM 0 H ASP A 51 9.249 -2.734 2.761 1.00 0.00 H new ATOM 0 HA ASP A 51 8.717 0.146 2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.127 -1.774 4.379 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.437 -1.045 3.471 1.00 0.00 H new ATOM 838 N LYS A 52 10.869 -0.894 0.685 1.00 0.00 N ATOM 839 CA LYS A 52 11.636 -0.381 -0.508 1.00 0.00 C ATOM 840 C LYS A 52 10.674 0.004 -1.646 1.00 0.00 C ATOM 841 O LYS A 52 10.919 0.957 -2.362 1.00 0.00 O ATOM 842 CB LYS A 52 12.562 -1.521 -0.960 1.00 0.00 C ATOM 843 CG LYS A 52 13.551 -1.850 0.159 1.00 0.00 C ATOM 844 CD LYS A 52 14.198 -3.209 -0.114 1.00 0.00 C ATOM 845 CE LYS A 52 15.521 -3.308 0.651 1.00 0.00 C ATOM 846 NZ LYS A 52 15.958 -4.721 0.478 1.00 0.00 N ATOM 0 H LYS A 52 10.883 -1.906 0.811 1.00 0.00 H new ATOM 0 HA LYS A 52 12.206 0.511 -0.248 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.974 -2.404 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 52 13.101 -1.230 -1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.317 -1.077 0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.037 -1.867 1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.527 -4.011 0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.374 -3.332 -1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.261 -2.614 0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.388 -3.062 1.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.860 -4.869 0.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.237 -5.358 0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.083 -4.924 -0.534 1.00 0.00 H new ATOM 860 N THR A 53 9.584 -0.719 -1.824 1.00 0.00 N ATOM 861 CA THR A 53 8.627 -0.359 -2.932 1.00 0.00 C ATOM 862 C THR A 53 7.755 0.835 -2.511 1.00 0.00 C ATOM 863 O THR A 53 7.483 1.713 -3.309 1.00 0.00 O ATOM 864 CB THR A 53 7.751 -1.599 -3.176 1.00 0.00 C ATOM 865 OG1 THR A 53 8.582 -2.714 -3.465 1.00 0.00 O ATOM 866 CG2 THR A 53 6.813 -1.339 -4.356 1.00 0.00 C ATOM 0 H THR A 53 9.319 -1.528 -1.262 1.00 0.00 H new ATOM 0 HA THR A 53 9.162 -0.073 -3.838 1.00 0.00 H new ATOM 0 HB THR A 53 7.160 -1.808 -2.285 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.876 -3.129 -2.627 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.193 -2.218 -4.528 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.176 -0.483 -4.133 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.401 -1.130 -5.249 1.00 0.00 H new