USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=23 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 3 LYS NZ :NH3+ 152:sc= -0.224 (180deg=-0.732) USER MOD Set 1.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 6 CYS SG : rot -137:sc= 0.216 USER MOD Set 2.2: A 9 CYS SG : rot 149:sc= 0.692 USER MOD Set 2.3: A 24 HIS : no HE2:sc= -0.417 K(o=0.49,f=-1.9) USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0 X(o=0.49,f=0.076) 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 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -3.3! C(o=-3.3!,f=-2.7!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0088 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 84:sc= 0.835 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 69:sc= 1.16 USER MOD Single : A 29 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.0496) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.102 K(o=-0.1,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.13) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0329 X(o=-0.033,f=-0.47) USER MOD Single : A 40 LYS NZ :NH3+ 142:sc= 0 (180deg=-0.0935) USER MOD Single : A 42 MET CE :methyl -108:sc= -4.37! (180deg=-5.83!) USER MOD Single : A 45 GLN : amide:sc= -0.25 K(o=-0.25,f=-1.7!) USER MOD Single : A 47 GLN : amide:sc= -0.669 K(o=-0.67,f=-1.3) USER MOD Single : A 48 SER OG : rot 180:sc= -0.899! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 88:sc= 0.0765 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.800 10.904 -11.636 1.00 0.00 N ATOM 35 CA LYS A 3 -6.239 9.949 -10.574 1.00 0.00 C ATOM 36 C LYS A 3 -5.056 9.073 -10.126 1.00 0.00 C ATOM 37 O LYS A 3 -4.129 8.848 -10.884 1.00 0.00 O ATOM 38 CB LYS A 3 -7.328 9.101 -11.233 1.00 0.00 C ATOM 39 CG LYS A 3 -8.548 9.981 -11.523 1.00 0.00 C ATOM 40 CD LYS A 3 -9.526 9.230 -12.432 1.00 0.00 C ATOM 41 CE LYS A 3 -9.067 9.335 -13.892 1.00 0.00 C ATOM 42 NZ LYS A 3 -8.579 7.973 -14.251 1.00 0.00 N ATOM 0 HA LYS A 3 -6.607 10.457 -9.682 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.954 8.662 -12.158 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.608 8.275 -10.579 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.041 10.254 -10.590 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.233 10.909 -12.000 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.583 8.183 -12.134 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.528 9.646 -12.326 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.887 9.642 -14.541 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.277 10.078 -14.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.697 7.820 -15.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.573 7.888 -14.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.126 7.259 -13.728 1.00 0.00 H new ATOM 56 N PHE A 4 -5.071 8.583 -8.903 1.00 0.00 N ATOM 57 CA PHE A 4 -3.936 7.733 -8.418 1.00 0.00 C ATOM 58 C PHE A 4 -4.403 6.280 -8.207 1.00 0.00 C ATOM 59 O PHE A 4 -5.586 6.014 -8.123 1.00 0.00 O ATOM 60 CB PHE A 4 -3.508 8.369 -7.088 1.00 0.00 C ATOM 61 CG PHE A 4 -2.357 7.594 -6.491 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.083 7.673 -7.067 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.566 6.793 -5.362 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.019 6.953 -6.512 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.503 6.073 -4.808 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.229 6.153 -5.382 1.00 0.00 C ATOM 0 H PHE A 4 -5.818 8.736 -8.225 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.114 7.693 -9.133 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.214 9.406 -7.249 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.348 8.380 -6.394 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.922 8.289 -7.939 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.549 6.731 -4.919 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.964 7.014 -6.955 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.665 5.455 -3.937 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.592 5.598 -4.953 1.00 0.00 H new ATOM 76 N TYR A 5 -3.483 5.336 -8.125 1.00 0.00 N ATOM 77 CA TYR A 5 -3.883 3.909 -7.923 1.00 0.00 C ATOM 78 C TYR A 5 -3.044 3.275 -6.797 1.00 0.00 C ATOM 79 O TYR A 5 -1.854 3.507 -6.702 1.00 0.00 O ATOM 80 CB TYR A 5 -3.585 3.230 -9.266 1.00 0.00 C ATOM 81 CG TYR A 5 -3.933 1.761 -9.190 1.00 0.00 C ATOM 82 CD1 TYR A 5 -2.974 0.796 -9.527 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.211 1.362 -8.782 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.295 -0.564 -9.455 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.532 0.002 -8.711 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.574 -0.961 -9.047 1.00 0.00 C ATOM 87 OH TYR A 5 -4.890 -2.303 -8.976 1.00 0.00 O ATOM 0 H TYR A 5 -2.478 5.498 -8.190 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.928 3.805 -7.632 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.159 3.708 -10.060 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.531 3.350 -9.518 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.987 1.102 -9.842 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.950 2.105 -8.522 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.556 -1.308 -9.714 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.519 -0.304 -8.397 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.817 -2.405 -8.675 1.00 0.00 H new ATOM 97 N CYS A 6 -3.651 2.467 -5.947 1.00 0.00 N ATOM 98 CA CYS A 6 -2.877 1.819 -4.845 1.00 0.00 C ATOM 99 C CYS A 6 -2.977 0.289 -4.958 1.00 0.00 C ATOM 100 O CYS A 6 -3.936 -0.304 -4.503 1.00 0.00 O ATOM 101 CB CYS A 6 -3.531 2.299 -3.545 1.00 0.00 C ATOM 102 SG CYS A 6 -2.557 1.717 -2.134 1.00 0.00 S ATOM 0 H CYS A 6 -4.644 2.234 -5.974 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.819 2.079 -4.884 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.592 3.387 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.552 1.922 -3.477 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.355 1.270 -1.211 1.00 0.00 H new ATOM 107 N ASP A 7 -1.996 -0.361 -5.560 1.00 0.00 N ATOM 108 CA ASP A 7 -2.063 -1.868 -5.689 1.00 0.00 C ATOM 109 C ASP A 7 -2.292 -2.516 -4.309 1.00 0.00 C ATOM 110 O ASP A 7 -3.004 -3.498 -4.199 1.00 0.00 O ATOM 111 CB ASP A 7 -0.718 -2.327 -6.280 1.00 0.00 C ATOM 112 CG ASP A 7 0.431 -1.880 -5.373 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.800 -2.644 -4.497 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.923 -0.780 -5.571 1.00 0.00 O ATOM 0 H ASP A 7 -1.166 0.075 -5.961 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.892 -2.166 -6.331 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.709 -3.412 -6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.588 -1.909 -7.278 1.00 0.00 H new ATOM 119 N TYR A 8 -1.712 -1.973 -3.255 1.00 0.00 N ATOM 120 CA TYR A 8 -1.934 -2.576 -1.889 1.00 0.00 C ATOM 121 C TYR A 8 -3.431 -2.536 -1.529 1.00 0.00 C ATOM 122 O TYR A 8 -3.924 -3.404 -0.834 1.00 0.00 O ATOM 123 CB TYR A 8 -1.133 -1.724 -0.890 1.00 0.00 C ATOM 124 CG TYR A 8 0.337 -1.791 -1.227 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.067 -2.952 -0.954 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.970 -0.687 -1.811 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.430 -3.012 -1.266 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.334 -0.746 -2.123 1.00 0.00 C ATOM 129 CZ TYR A 8 3.064 -1.909 -1.850 1.00 0.00 C ATOM 130 OH TYR A 8 4.408 -1.969 -2.157 1.00 0.00 O ATOM 0 H TYR A 8 -1.105 -1.153 -3.278 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.611 -3.617 -1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.476 -0.690 -0.922 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.300 -2.084 0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.579 -3.803 -0.502 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.406 0.210 -2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.993 -3.910 -1.056 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.822 0.105 -2.574 1.00 0.00 H new ATOM 0 HH TYR A 8 4.690 -1.120 -2.557 1.00 0.00 H new ATOM 140 N CYS A 9 -4.163 -1.536 -1.990 1.00 0.00 N ATOM 141 CA CYS A 9 -5.628 -1.462 -1.657 1.00 0.00 C ATOM 142 C CYS A 9 -6.511 -2.048 -2.782 1.00 0.00 C ATOM 143 O CYS A 9 -7.712 -2.155 -2.615 1.00 0.00 O ATOM 144 CB CYS A 9 -5.930 0.031 -1.480 1.00 0.00 C ATOM 145 SG CYS A 9 -5.371 0.565 0.152 1.00 0.00 S ATOM 0 H CYS A 9 -3.811 -0.778 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.848 -2.046 -0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.429 0.609 -2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.999 0.213 -1.588 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.004 1.811 0.099 1.00 0.00 H new ATOM 150 N ASP A 10 -5.955 -2.425 -3.926 1.00 0.00 N ATOM 151 CA ASP A 10 -6.802 -2.988 -5.031 1.00 0.00 C ATOM 152 C ASP A 10 -7.948 -2.020 -5.376 1.00 0.00 C ATOM 153 O ASP A 10 -9.060 -2.440 -5.638 1.00 0.00 O ATOM 154 CB ASP A 10 -7.356 -4.312 -4.492 1.00 0.00 C ATOM 155 CG ASP A 10 -7.692 -5.239 -5.662 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.767 -5.741 -6.279 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.870 -5.431 -5.921 1.00 0.00 O ATOM 0 H ASP A 10 -4.958 -2.365 -4.134 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.228 -3.136 -5.946 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.624 -4.785 -3.838 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.247 -4.128 -3.892 1.00 0.00 H new ATOM 162 N THR A 11 -7.685 -0.728 -5.384 1.00 0.00 N ATOM 163 CA THR A 11 -8.759 0.257 -5.719 1.00 0.00 C ATOM 164 C THR A 11 -8.163 1.441 -6.498 1.00 0.00 C ATOM 165 O THR A 11 -6.958 1.566 -6.605 1.00 0.00 O ATOM 166 CB THR A 11 -9.343 0.709 -4.369 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.461 1.553 -4.605 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.296 1.473 -3.549 1.00 0.00 C ATOM 0 H THR A 11 -6.774 -0.320 -5.173 1.00 0.00 H new ATOM 0 HA THR A 11 -9.533 -0.175 -6.353 1.00 0.00 H new ATOM 0 HB THR A 11 -9.647 -0.174 -3.807 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.839 1.843 -3.748 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.732 1.782 -2.599 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.439 0.827 -3.361 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.972 2.354 -4.103 1.00 0.00 H new ATOM 176 N TYR A 12 -8.990 2.304 -7.050 1.00 0.00 N ATOM 177 CA TYR A 12 -8.449 3.462 -7.826 1.00 0.00 C ATOM 178 C TYR A 12 -8.817 4.787 -7.139 1.00 0.00 C ATOM 179 O TYR A 12 -9.963 5.010 -6.795 1.00 0.00 O ATOM 180 CB TYR A 12 -9.114 3.355 -9.196 1.00 0.00 C ATOM 181 CG TYR A 12 -8.256 4.035 -10.236 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.609 5.296 -10.728 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.106 3.396 -10.714 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.812 5.917 -11.697 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.309 4.017 -11.682 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.663 5.278 -12.173 1.00 0.00 C ATOM 187 OH TYR A 12 -5.878 5.891 -13.129 1.00 0.00 O ATOM 0 H TYR A 12 -10.007 2.254 -6.995 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.362 3.444 -7.898 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.259 2.307 -9.459 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.101 3.816 -9.168 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.496 5.790 -10.360 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.833 2.422 -10.335 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.085 6.890 -12.077 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.422 3.523 -12.050 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.118 5.312 -13.348 1.00 0.00 H new ATOM 197 N LEU A 13 -7.859 5.675 -6.943 1.00 0.00 N ATOM 198 CA LEU A 13 -8.183 6.988 -6.281 1.00 0.00 C ATOM 199 C LEU A 13 -8.694 7.987 -7.331 1.00 0.00 C ATOM 200 O LEU A 13 -8.611 7.734 -8.519 1.00 0.00 O ATOM 201 CB LEU A 13 -6.875 7.494 -5.649 1.00 0.00 C ATOM 202 CG LEU A 13 -6.594 6.718 -4.360 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.712 5.508 -4.673 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.870 7.630 -3.362 1.00 0.00 C ATOM 0 H LEU A 13 -6.882 5.549 -7.209 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.961 6.874 -5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.049 7.368 -6.349 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.951 8.560 -5.434 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.536 6.380 -3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.512 4.956 -3.755 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.224 4.858 -5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.770 5.846 -5.105 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.670 7.078 -2.444 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.929 7.968 -3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.497 8.493 -3.137 1.00 0.00 H new ATOM 216 N THR A 14 -9.228 9.116 -6.909 1.00 0.00 N ATOM 217 CA THR A 14 -9.747 10.113 -7.909 1.00 0.00 C ATOM 218 C THR A 14 -8.755 11.277 -8.139 1.00 0.00 C ATOM 219 O THR A 14 -8.818 11.936 -9.161 1.00 0.00 O ATOM 220 CB THR A 14 -11.085 10.628 -7.342 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.709 11.462 -8.306 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.863 11.426 -6.050 1.00 0.00 C ATOM 0 H THR A 14 -9.326 9.387 -5.931 1.00 0.00 H new ATOM 0 HA THR A 14 -9.878 9.645 -8.885 1.00 0.00 H new ATOM 0 HB THR A 14 -11.719 9.771 -7.115 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.561 11.791 -7.951 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.822 11.778 -5.670 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.390 10.787 -5.304 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.219 12.281 -6.256 1.00 0.00 H new ATOM 230 N HIS A 15 -7.848 11.549 -7.218 1.00 0.00 N ATOM 231 CA HIS A 15 -6.887 12.673 -7.431 1.00 0.00 C ATOM 232 C HIS A 15 -5.443 12.178 -7.267 1.00 0.00 C ATOM 233 O HIS A 15 -5.165 11.344 -6.427 1.00 0.00 O ATOM 234 CB HIS A 15 -7.224 13.697 -6.347 1.00 0.00 C ATOM 235 CG HIS A 15 -8.634 14.191 -6.529 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.146 14.536 -7.771 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.651 14.406 -5.633 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.418 14.934 -7.588 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.777 14.874 -6.303 1.00 0.00 N ATOM 0 H HIS A 15 -7.738 11.043 -6.339 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.967 13.096 -8.432 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.112 13.246 -5.361 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.527 14.534 -6.396 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.587 14.237 -4.568 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.070 15.262 -8.384 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.681 15.119 -5.900 1.00 0.00 H new ATOM 247 N ASP A 16 -4.517 12.688 -8.055 1.00 0.00 N ATOM 248 CA ASP A 16 -3.098 12.245 -7.927 1.00 0.00 C ATOM 249 C ASP A 16 -2.206 13.453 -7.603 1.00 0.00 C ATOM 250 O ASP A 16 -1.736 14.137 -8.495 1.00 0.00 O ATOM 251 CB ASP A 16 -2.741 11.655 -9.292 1.00 0.00 C ATOM 252 CG ASP A 16 -1.297 11.148 -9.274 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.106 9.958 -9.470 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.408 11.957 -9.065 1.00 0.00 O ATOM 0 H ASP A 16 -4.689 13.389 -8.776 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.955 11.518 -7.127 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.420 10.838 -9.534 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.861 12.411 -10.068 1.00 0.00 H new ATOM 259 N SER A 17 -1.974 13.729 -6.337 1.00 0.00 N ATOM 260 CA SER A 17 -1.122 14.898 -5.966 1.00 0.00 C ATOM 261 C SER A 17 -0.195 14.523 -4.799 1.00 0.00 C ATOM 262 O SER A 17 -0.258 13.417 -4.300 1.00 0.00 O ATOM 263 CB SER A 17 -2.114 15.987 -5.545 1.00 0.00 C ATOM 264 OG SER A 17 -2.083 17.041 -6.499 1.00 0.00 O ATOM 0 H SER A 17 -2.339 13.193 -5.550 1.00 0.00 H new ATOM 0 HA SER A 17 -0.482 15.227 -6.784 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.120 15.573 -5.476 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.857 16.367 -4.556 1.00 0.00 H new ATOM 0 HG SER A 17 -2.717 17.740 -6.235 1.00 0.00 H new ATOM 270 N PRO A 18 0.641 15.455 -4.392 1.00 0.00 N ATOM 271 CA PRO A 18 1.575 15.184 -3.268 1.00 0.00 C ATOM 272 C PRO A 18 0.819 15.091 -1.928 1.00 0.00 C ATOM 273 O PRO A 18 1.243 14.382 -1.033 1.00 0.00 O ATOM 274 CB PRO A 18 2.521 16.383 -3.285 1.00 0.00 C ATOM 275 CG PRO A 18 1.750 17.478 -3.946 1.00 0.00 C ATOM 276 CD PRO A 18 0.802 16.824 -4.917 1.00 0.00 C ATOM 0 HA PRO A 18 2.098 14.234 -3.375 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.819 16.665 -2.275 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.434 16.157 -3.835 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.203 18.064 -3.208 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.421 18.164 -4.464 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.152 17.350 -4.959 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.208 16.818 -5.929 1.00 0.00 H new ATOM 284 N SER A 19 -0.295 15.785 -1.774 1.00 0.00 N ATOM 285 CA SER A 19 -1.050 15.699 -0.476 1.00 0.00 C ATOM 286 C SER A 19 -2.095 14.573 -0.548 1.00 0.00 C ATOM 287 O SER A 19 -2.266 13.828 0.398 1.00 0.00 O ATOM 288 CB SER A 19 -1.737 17.058 -0.287 1.00 0.00 C ATOM 289 OG SER A 19 -2.065 17.232 1.085 1.00 0.00 O ATOM 0 H SER A 19 -0.706 16.396 -2.479 1.00 0.00 H new ATOM 0 HA SER A 19 -0.386 15.475 0.359 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.079 17.861 -0.620 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.638 17.111 -0.898 1.00 0.00 H new ATOM 0 HG SER A 19 -2.502 18.100 1.209 1.00 0.00 H new ATOM 295 N VAL A 20 -2.793 14.436 -1.660 1.00 0.00 N ATOM 296 CA VAL A 20 -3.823 13.337 -1.761 1.00 0.00 C ATOM 297 C VAL A 20 -3.145 11.969 -1.578 1.00 0.00 C ATOM 298 O VAL A 20 -3.592 11.157 -0.789 1.00 0.00 O ATOM 299 CB VAL A 20 -4.452 13.444 -3.166 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.475 12.314 -3.379 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.149 14.804 -3.309 1.00 0.00 C ATOM 0 H VAL A 20 -2.698 15.025 -2.488 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.586 13.435 -0.989 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.666 13.353 -3.916 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.911 12.401 -4.374 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.976 11.349 -3.285 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.263 12.390 -2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.594 14.882 -4.301 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.929 14.894 -2.553 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.419 15.603 -3.175 1.00 0.00 H new ATOM 311 N ARG A 21 -2.067 11.702 -2.294 1.00 0.00 N ATOM 312 CA ARG A 21 -1.377 10.368 -2.132 1.00 0.00 C ATOM 313 C ARG A 21 -0.957 10.178 -0.667 1.00 0.00 C ATOM 314 O ARG A 21 -1.278 9.175 -0.056 1.00 0.00 O ATOM 315 CB ARG A 21 -0.137 10.391 -3.040 1.00 0.00 C ATOM 316 CG ARG A 21 -0.557 10.118 -4.486 1.00 0.00 C ATOM 317 CD ARG A 21 0.591 10.488 -5.428 1.00 0.00 C ATOM 318 NE ARG A 21 1.700 9.565 -5.064 1.00 0.00 N ATOM 319 CZ ARG A 21 2.847 10.046 -4.669 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.578 10.747 -5.492 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.263 9.827 -3.452 1.00 0.00 N ATOM 0 H ARG A 21 -1.642 12.336 -2.971 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.039 9.546 -2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.359 11.359 -2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.582 9.640 -2.711 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.818 9.067 -4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.446 10.698 -4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.301 10.364 -6.471 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.886 11.529 -5.300 1.00 0.00 H new ATOM 0 HE ARG A 21 1.564 8.556 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.253 10.919 -6.443 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.475 11.123 -5.184 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.692 9.279 -2.808 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.160 10.203 -3.144 1.00 0.00 H new ATOM 335 N LYS A 22 -0.262 11.139 -0.086 1.00 0.00 N ATOM 336 CA LYS A 22 0.140 10.989 1.358 1.00 0.00 C ATOM 337 C LYS A 22 -1.129 10.897 2.218 1.00 0.00 C ATOM 338 O LYS A 22 -1.201 10.096 3.131 1.00 0.00 O ATOM 339 CB LYS A 22 0.956 12.236 1.733 1.00 0.00 C ATOM 340 CG LYS A 22 2.428 12.007 1.385 1.00 0.00 C ATOM 341 CD LYS A 22 3.309 12.853 2.306 1.00 0.00 C ATOM 342 CE LYS A 22 3.098 14.336 1.995 1.00 0.00 C ATOM 343 NZ LYS A 22 3.121 15.014 3.321 1.00 0.00 N ATOM 0 H LYS A 22 0.038 12.002 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 22 0.734 10.090 1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.576 13.106 1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.851 12.445 2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.678 10.952 1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.612 12.273 0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.063 12.651 3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.357 12.587 2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.883 14.718 1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.150 14.501 1.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.982 16.036 3.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.359 14.635 3.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.038 14.845 3.781 1.00 0.00 H new ATOM 357 N THR A 23 -2.150 11.687 1.917 1.00 0.00 N ATOM 358 CA THR A 23 -3.429 11.594 2.718 1.00 0.00 C ATOM 359 C THR A 23 -3.918 10.135 2.684 1.00 0.00 C ATOM 360 O THR A 23 -4.300 9.579 3.696 1.00 0.00 O ATOM 361 CB THR A 23 -4.448 12.525 2.034 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.962 13.859 2.069 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.795 12.457 2.759 1.00 0.00 C ATOM 0 H THR A 23 -2.153 12.378 1.167 1.00 0.00 H new ATOM 0 HA THR A 23 -3.290 11.889 3.758 1.00 0.00 H new ATOM 0 HB THR A 23 -4.584 12.206 1.001 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.349 14.004 1.318 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.507 13.119 2.267 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.172 11.434 2.732 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.666 12.769 3.795 1.00 0.00 H new ATOM 371 N HIS A 24 -3.865 9.499 1.527 1.00 0.00 N ATOM 372 CA HIS A 24 -4.286 8.059 1.448 1.00 0.00 C ATOM 373 C HIS A 24 -3.342 7.217 2.328 1.00 0.00 C ATOM 374 O HIS A 24 -3.769 6.292 2.994 1.00 0.00 O ATOM 375 CB HIS A 24 -4.150 7.640 -0.031 1.00 0.00 C ATOM 376 CG HIS A 24 -4.497 6.180 -0.174 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.794 5.736 -0.372 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.721 5.052 -0.105 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.757 4.390 -0.408 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.514 3.923 -0.249 1.00 0.00 N ATOM 0 H HIS A 24 -3.553 9.911 0.648 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.308 7.913 1.797 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.810 8.244 -0.653 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.132 7.819 -0.379 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.624 6.320 -0.472 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.651 5.044 0.040 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.626 3.764 -0.548 1.00 0.00 H new ATOM 388 N CYS A 25 -2.058 7.530 2.334 1.00 0.00 N ATOM 389 CA CYS A 25 -1.097 6.742 3.169 1.00 0.00 C ATOM 390 C CYS A 25 -0.850 7.449 4.513 1.00 0.00 C ATOM 391 O CYS A 25 0.283 7.658 4.906 1.00 0.00 O ATOM 392 CB CYS A 25 0.197 6.693 2.350 1.00 0.00 C ATOM 393 SG CYS A 25 1.200 5.283 2.881 1.00 0.00 S ATOM 0 H CYS A 25 -1.643 8.293 1.799 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.476 5.746 3.397 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.036 6.607 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.757 7.619 2.480 1.00 0.00 H new ATOM 0 HG CYS A 25 2.296 5.243 2.183 1.00 0.00 H new ATOM 399 N SER A 26 -1.895 7.817 5.224 1.00 0.00 N ATOM 400 CA SER A 26 -1.701 8.503 6.536 1.00 0.00 C ATOM 401 C SER A 26 -2.294 7.657 7.673 1.00 0.00 C ATOM 402 O SER A 26 -2.864 8.190 8.608 1.00 0.00 O ATOM 403 CB SER A 26 -2.453 9.826 6.405 1.00 0.00 C ATOM 404 OG SER A 26 -1.753 10.678 5.507 1.00 0.00 O ATOM 0 H SER A 26 -2.867 7.671 4.950 1.00 0.00 H new ATOM 0 HA SER A 26 -0.647 8.653 6.770 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.465 9.648 6.041 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.545 10.304 7.381 1.00 0.00 H new ATOM 0 HG SER A 26 -1.809 10.313 4.599 1.00 0.00 H new ATOM 410 N GLY A 27 -2.170 6.344 7.608 1.00 0.00 N ATOM 411 CA GLY A 27 -2.735 5.489 8.691 1.00 0.00 C ATOM 412 C GLY A 27 -1.824 4.276 8.920 1.00 0.00 C ATOM 413 O GLY A 27 -1.519 3.549 7.994 1.00 0.00 O ATOM 0 H GLY A 27 -1.704 5.839 6.854 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.828 6.065 9.612 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.737 5.157 8.420 1.00 0.00 H new ATOM 417 N ARG A 28 -1.401 4.036 10.146 1.00 0.00 N ATOM 418 CA ARG A 28 -0.520 2.838 10.409 1.00 0.00 C ATOM 419 C ARG A 28 -1.195 1.550 9.885 1.00 0.00 C ATOM 420 O ARG A 28 -0.519 0.607 9.516 1.00 0.00 O ATOM 421 CB ARG A 28 -0.335 2.761 11.935 1.00 0.00 C ATOM 422 CG ARG A 28 0.572 1.579 12.289 1.00 0.00 C ATOM 423 CD ARG A 28 1.056 1.722 13.733 1.00 0.00 C ATOM 424 NE ARG A 28 2.073 0.648 13.905 1.00 0.00 N ATOM 425 CZ ARG A 28 3.320 0.960 14.129 1.00 0.00 C ATOM 426 NH1 ARG A 28 3.624 1.786 15.093 1.00 0.00 N ATOM 427 NH2 ARG A 28 4.264 0.447 13.388 1.00 0.00 N ATOM 0 H ARG A 28 -1.621 4.605 10.963 1.00 0.00 H new ATOM 0 HA ARG A 28 0.439 2.934 9.899 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.101 3.689 12.305 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.303 2.647 12.423 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.030 0.641 12.167 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.424 1.545 11.610 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.488 2.707 13.909 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.234 1.604 14.439 1.00 0.00 H new ATOM 0 HE ARG A 28 1.795 -0.332 13.848 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.887 2.188 15.672 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.599 2.029 15.268 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.027 -0.198 12.634 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.239 0.691 13.563 1.00 0.00 H new ATOM 441 N LYS A 29 -2.516 1.498 9.843 1.00 0.00 N ATOM 442 CA LYS A 29 -3.198 0.254 9.333 1.00 0.00 C ATOM 443 C LYS A 29 -2.763 -0.040 7.887 1.00 0.00 C ATOM 444 O LYS A 29 -2.650 -1.189 7.502 1.00 0.00 O ATOM 445 CB LYS A 29 -4.711 0.524 9.380 1.00 0.00 C ATOM 446 CG LYS A 29 -5.170 0.600 10.837 1.00 0.00 C ATOM 447 CD LYS A 29 -6.663 0.273 10.920 1.00 0.00 C ATOM 448 CE LYS A 29 -7.100 0.242 12.385 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.312 1.670 12.754 1.00 0.00 N ATOM 0 H LYS A 29 -3.140 2.250 10.135 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.932 -0.610 9.942 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.941 1.457 8.866 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.249 -0.268 8.859 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.599 -0.101 11.446 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.982 1.596 11.237 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.240 1.019 10.373 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.861 -0.690 10.450 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.014 -0.338 12.512 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.339 -0.220 13.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.892 1.853 13.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.860 2.282 12.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.332 1.872 12.787 1.00 0.00 H new ATOM 463 N HIS A 30 -2.524 0.978 7.072 1.00 0.00 N ATOM 464 CA HIS A 30 -2.102 0.715 5.642 1.00 0.00 C ATOM 465 C HIS A 30 -0.917 -0.269 5.601 1.00 0.00 C ATOM 466 O HIS A 30 -0.873 -1.148 4.761 1.00 0.00 O ATOM 467 CB HIS A 30 -1.678 2.068 5.048 1.00 0.00 C ATOM 468 CG HIS A 30 -1.787 2.010 3.548 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.687 1.807 2.730 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.863 2.126 2.707 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.124 1.807 1.456 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.446 1.998 1.385 1.00 0.00 N ATOM 0 H HIS A 30 -2.601 1.962 7.329 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.920 0.272 5.074 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.311 2.864 5.439 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.654 2.302 5.341 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.278 1.681 3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.882 2.292 3.023 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.485 1.670 0.596 1.00 0.00 H new ATOM 480 N LYS A 31 0.034 -0.139 6.507 1.00 0.00 N ATOM 481 CA LYS A 31 1.194 -1.100 6.500 1.00 0.00 C ATOM 482 C LYS A 31 0.673 -2.514 6.779 1.00 0.00 C ATOM 483 O LYS A 31 0.898 -3.424 6.002 1.00 0.00 O ATOM 484 CB LYS A 31 2.156 -0.653 7.613 1.00 0.00 C ATOM 485 CG LYS A 31 3.579 -1.096 7.268 1.00 0.00 C ATOM 486 CD LYS A 31 4.187 -0.121 6.257 1.00 0.00 C ATOM 487 CE LYS A 31 5.656 -0.480 6.021 1.00 0.00 C ATOM 488 NZ LYS A 31 6.417 0.370 6.977 1.00 0.00 N ATOM 0 H LYS A 31 0.058 0.575 7.236 1.00 0.00 H new ATOM 0 HA LYS A 31 1.706 -1.106 5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.119 0.430 7.727 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.851 -1.084 8.566 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.190 -1.129 8.170 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.567 -2.104 6.855 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.636 -0.164 5.318 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.106 0.901 6.628 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.838 -1.539 6.203 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.951 -0.278 4.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.435 0.181 6.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.229 1.373 6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.119 0.151 7.949 1.00 0.00 H new ATOM 502 N GLU A 32 -0.045 -2.709 7.870 1.00 0.00 N ATOM 503 CA GLU A 32 -0.598 -4.081 8.159 1.00 0.00 C ATOM 504 C GLU A 32 -1.540 -4.495 7.015 1.00 0.00 C ATOM 505 O GLU A 32 -1.542 -5.635 6.590 1.00 0.00 O ATOM 506 CB GLU A 32 -1.379 -3.981 9.480 1.00 0.00 C ATOM 507 CG GLU A 32 -0.424 -4.204 10.654 1.00 0.00 C ATOM 508 CD GLU A 32 -1.209 -4.729 11.858 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.030 -5.609 11.666 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.973 -4.241 12.951 1.00 0.00 O ATOM 0 H GLU A 32 -0.268 -1.992 8.560 1.00 0.00 H new ATOM 0 HA GLU A 32 0.195 -4.825 8.239 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.852 -3.002 9.562 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.177 -4.723 9.500 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.353 -4.916 10.375 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.077 -3.271 10.912 1.00 0.00 H new ATOM 517 N ASN A 33 -2.334 -3.570 6.500 1.00 0.00 N ATOM 518 CA ASN A 33 -3.261 -3.924 5.365 1.00 0.00 C ATOM 519 C ASN A 33 -2.454 -4.492 4.182 1.00 0.00 C ATOM 520 O ASN A 33 -2.894 -5.410 3.516 1.00 0.00 O ATOM 521 CB ASN A 33 -3.965 -2.622 4.948 1.00 0.00 C ATOM 522 CG ASN A 33 -5.126 -2.337 5.909 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.691 -3.251 6.476 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.512 -1.103 6.120 1.00 0.00 N ATOM 0 H ASN A 33 -2.379 -2.600 6.812 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.984 -4.681 5.669 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.257 -1.793 4.960 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.337 -2.708 3.927 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.284 -0.912 6.758 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.040 -0.333 5.646 1.00 0.00 H new ATOM 531 N VAL A 34 -1.273 -3.959 3.915 1.00 0.00 N ATOM 532 CA VAL A 34 -0.454 -4.497 2.765 1.00 0.00 C ATOM 533 C VAL A 34 -0.213 -6.011 2.943 1.00 0.00 C ATOM 534 O VAL A 34 -0.166 -6.743 1.972 1.00 0.00 O ATOM 535 CB VAL A 34 0.879 -3.719 2.774 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.834 -4.285 1.711 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.596 -2.245 2.469 1.00 0.00 C ATOM 0 H VAL A 34 -0.848 -3.190 4.433 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.969 -4.367 1.813 1.00 0.00 H new ATOM 0 HB VAL A 34 1.346 -3.817 3.754 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.770 -3.727 1.729 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.034 -5.335 1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.376 -4.195 0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.532 -1.686 2.473 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.127 -2.160 1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.073 -1.838 3.228 1.00 0.00 H new ATOM 547 N LYS A 35 -0.068 -6.496 4.167 1.00 0.00 N ATOM 548 CA LYS A 35 0.158 -7.981 4.363 1.00 0.00 C ATOM 549 C LYS A 35 -0.936 -8.780 3.638 1.00 0.00 C ATOM 550 O LYS A 35 -0.658 -9.781 3.007 1.00 0.00 O ATOM 551 CB LYS A 35 0.092 -8.245 5.876 1.00 0.00 C ATOM 552 CG LYS A 35 0.545 -9.679 6.164 1.00 0.00 C ATOM 553 CD LYS A 35 1.269 -9.725 7.511 1.00 0.00 C ATOM 554 CE LYS A 35 1.740 -11.154 7.789 1.00 0.00 C ATOM 555 NZ LYS A 35 2.994 -11.306 7.000 1.00 0.00 N ATOM 0 H LYS A 35 -0.095 -5.942 5.023 1.00 0.00 H new ATOM 0 HA LYS A 35 1.121 -8.288 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.728 -7.538 6.408 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.925 -8.094 6.238 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.316 -10.347 6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.207 -10.029 5.371 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.121 -9.045 7.501 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.603 -9.389 8.306 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.921 -11.310 8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.990 -11.883 7.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.961 -12.196 6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.088 -10.507 6.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.810 -11.321 7.645 1.00 0.00 H new ATOM 569 N ASP A 36 -2.174 -8.333 3.704 1.00 0.00 N ATOM 570 CA ASP A 36 -3.270 -9.076 2.984 1.00 0.00 C ATOM 571 C ASP A 36 -2.969 -9.139 1.473 1.00 0.00 C ATOM 572 O ASP A 36 -3.369 -10.074 0.806 1.00 0.00 O ATOM 573 CB ASP A 36 -4.572 -8.296 3.231 1.00 0.00 C ATOM 574 CG ASP A 36 -5.745 -9.049 2.602 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.564 -8.404 1.967 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.806 -10.256 2.764 1.00 0.00 O ATOM 0 H ASP A 36 -2.471 -7.502 4.215 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.351 -10.100 3.349 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.737 -8.173 4.301 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.496 -7.296 2.803 1.00 0.00 H new ATOM 581 N TYR A 37 -2.272 -8.156 0.920 1.00 0.00 N ATOM 582 CA TYR A 37 -1.972 -8.202 -0.556 1.00 0.00 C ATOM 583 C TYR A 37 -0.997 -9.348 -0.867 1.00 0.00 C ATOM 584 O TYR A 37 -1.258 -10.162 -1.733 1.00 0.00 O ATOM 585 CB TYR A 37 -1.337 -6.852 -0.923 1.00 0.00 C ATOM 586 CG TYR A 37 -1.157 -6.771 -2.420 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.143 -6.168 -3.211 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.007 -7.299 -3.019 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.978 -6.092 -4.600 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.158 -7.224 -4.406 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.828 -6.621 -5.197 1.00 0.00 C ATOM 592 OH TYR A 37 -0.664 -6.547 -6.565 1.00 0.00 O ATOM 0 H TYR A 37 -1.907 -7.343 1.417 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.881 -8.377 -1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.970 -6.034 -0.577 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.374 -6.743 -0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.031 -5.761 -2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.753 -7.765 -2.410 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.738 -5.626 -5.210 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.046 -7.631 -4.867 1.00 0.00 H new ATOM 0 HH TYR A 37 0.189 -6.960 -6.815 1.00 0.00 H new ATOM 602 N TYR A 38 0.122 -9.430 -0.169 1.00 0.00 N ATOM 603 CA TYR A 38 1.089 -10.545 -0.449 1.00 0.00 C ATOM 604 C TYR A 38 0.945 -11.680 0.586 1.00 0.00 C ATOM 605 O TYR A 38 1.914 -12.321 0.941 1.00 0.00 O ATOM 606 CB TYR A 38 2.505 -9.920 -0.444 1.00 0.00 C ATOM 607 CG TYR A 38 2.931 -9.463 0.941 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.687 -8.145 1.351 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.594 -10.348 1.804 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.097 -7.716 2.617 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.001 -9.917 3.072 1.00 0.00 C ATOM 612 CZ TYR A 38 3.753 -8.602 3.479 1.00 0.00 C ATOM 613 OH TYR A 38 4.157 -8.177 4.729 1.00 0.00 O ATOM 0 H TYR A 38 0.401 -8.783 0.569 1.00 0.00 H new ATOM 0 HA TYR A 38 0.889 -11.006 -1.416 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.223 -10.649 -0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.527 -9.071 -1.127 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.181 -7.459 0.687 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.791 -11.362 1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.907 -6.700 2.930 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.507 -10.601 3.737 1.00 0.00 H new ATOM 0 HH TYR A 38 4.596 -8.916 5.200 1.00 0.00 H new ATOM 623 N GLN A 39 -0.259 -11.961 1.048 1.00 0.00 N ATOM 624 CA GLN A 39 -0.436 -13.083 2.037 1.00 0.00 C ATOM 625 C GLN A 39 -0.648 -14.411 1.293 1.00 0.00 C ATOM 626 O GLN A 39 -0.152 -15.441 1.709 1.00 0.00 O ATOM 627 CB GLN A 39 -1.675 -12.733 2.873 1.00 0.00 C ATOM 628 CG GLN A 39 -1.450 -13.159 4.325 1.00 0.00 C ATOM 629 CD GLN A 39 -2.796 -13.202 5.061 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.749 -13.770 4.565 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.921 -12.622 6.230 1.00 0.00 N ATOM 0 H GLN A 39 -1.114 -11.470 0.787 1.00 0.00 H new ATOM 0 HA GLN A 39 0.443 -13.199 2.671 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.869 -11.662 2.823 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.554 -13.235 2.468 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.974 -14.139 4.358 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.775 -12.460 4.820 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.124 -12.144 6.650 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.815 -12.649 6.719 1.00 0.00 H new ATOM 640 N LYS A 40 -1.369 -14.396 0.193 1.00 0.00 N ATOM 641 CA LYS A 40 -1.595 -15.663 -0.576 1.00 0.00 C ATOM 642 C LYS A 40 -0.848 -15.628 -1.923 1.00 0.00 C ATOM 643 O LYS A 40 -1.279 -16.235 -2.885 1.00 0.00 O ATOM 644 CB LYS A 40 -3.095 -15.710 -0.824 1.00 0.00 C ATOM 645 CG LYS A 40 -3.820 -16.115 0.460 1.00 0.00 C ATOM 646 CD LYS A 40 -3.849 -17.641 0.572 1.00 0.00 C ATOM 647 CE LYS A 40 -5.098 -18.180 -0.128 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.194 -18.023 0.867 1.00 0.00 N ATOM 0 H LYS A 40 -1.808 -13.565 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.230 -16.533 -0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.448 -14.735 -1.160 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.319 -16.421 -1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.315 -15.686 1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.836 -15.721 0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.953 -18.067 0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.849 -17.939 1.620 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.310 -17.623 -1.041 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.971 -19.224 -0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.067 -17.739 0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.350 -18.927 1.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.931 -17.294 1.560 1.00 0.00 H new ATOM 662 N TRP A 41 0.264 -14.928 -2.005 1.00 0.00 N ATOM 663 CA TRP A 41 1.021 -14.870 -3.302 1.00 0.00 C ATOM 664 C TRP A 41 2.115 -15.952 -3.322 1.00 0.00 C ATOM 665 O TRP A 41 2.309 -16.618 -4.321 1.00 0.00 O ATOM 666 CB TRP A 41 1.644 -13.466 -3.361 1.00 0.00 C ATOM 667 CG TRP A 41 2.402 -13.293 -4.640 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.924 -13.578 -5.873 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.760 -12.803 -4.830 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.903 -13.292 -6.809 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.054 -12.811 -6.213 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.755 -12.354 -3.943 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.292 -12.390 -6.701 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.002 -11.930 -4.429 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.270 -11.948 -5.805 1.00 0.00 C ATOM 0 H TRP A 41 0.677 -14.399 -1.237 1.00 0.00 H new ATOM 0 HA TRP A 41 0.374 -15.051 -4.160 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.863 -12.710 -3.287 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.311 -13.320 -2.511 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.940 -13.965 -6.091 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.789 -13.420 -7.814 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.558 -12.335 -2.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.493 -12.406 -7.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.759 -11.588 -3.739 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.231 -11.621 -6.173 1.00 0.00 H new ATOM 686 N MET A 42 2.831 -16.134 -2.230 1.00 0.00 N ATOM 687 CA MET A 42 3.904 -17.174 -2.206 1.00 0.00 C ATOM 688 C MET A 42 4.002 -17.810 -0.810 1.00 0.00 C ATOM 689 O MET A 42 3.824 -19.005 -0.658 1.00 0.00 O ATOM 690 CB MET A 42 5.192 -16.422 -2.547 1.00 0.00 C ATOM 691 CG MET A 42 6.046 -17.267 -3.496 1.00 0.00 C ATOM 692 SD MET A 42 5.244 -17.352 -5.116 1.00 0.00 S ATOM 693 CE MET A 42 5.304 -15.583 -5.493 1.00 0.00 C ATOM 0 H MET A 42 2.716 -15.609 -1.363 1.00 0.00 H new ATOM 0 HA MET A 42 3.707 -17.985 -2.907 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.954 -15.465 -3.011 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.750 -16.205 -1.636 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.040 -16.831 -3.593 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.176 -18.270 -3.090 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.301 -15.162 -5.422 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.960 -15.081 -4.781 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.687 -15.439 -6.503 1.00 0.00 H new ATOM 703 N GLU A 43 4.287 -17.029 0.211 1.00 0.00 N ATOM 704 CA GLU A 43 4.395 -17.602 1.589 1.00 0.00 C ATOM 705 C GLU A 43 3.898 -16.585 2.629 1.00 0.00 C ATOM 706 O GLU A 43 3.349 -15.558 2.279 1.00 0.00 O ATOM 707 CB GLU A 43 5.888 -17.883 1.780 1.00 0.00 C ATOM 708 CG GLU A 43 6.164 -19.374 1.577 1.00 0.00 C ATOM 709 CD GLU A 43 5.837 -20.135 2.863 1.00 0.00 C ATOM 710 OE1 GLU A 43 4.695 -20.536 3.017 1.00 0.00 O ATOM 711 OE2 GLU A 43 6.734 -20.303 3.673 1.00 0.00 O ATOM 0 H GLU A 43 4.448 -16.024 0.146 1.00 0.00 H new ATOM 0 HA GLU A 43 3.790 -18.500 1.714 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.472 -17.296 1.071 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.200 -17.579 2.779 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.562 -19.757 0.753 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.209 -19.528 1.307 1.00 0.00 H new ATOM 718 N GLU A 44 4.087 -16.856 3.906 1.00 0.00 N ATOM 719 CA GLU A 44 3.623 -15.888 4.951 1.00 0.00 C ATOM 720 C GLU A 44 4.827 -15.159 5.569 1.00 0.00 C ATOM 721 O GLU A 44 4.864 -14.924 6.762 1.00 0.00 O ATOM 722 CB GLU A 44 2.908 -16.736 6.008 1.00 0.00 C ATOM 723 CG GLU A 44 1.691 -17.418 5.379 1.00 0.00 C ATOM 724 CD GLU A 44 1.290 -18.628 6.225 1.00 0.00 C ATOM 725 OE1 GLU A 44 2.119 -19.506 6.398 1.00 0.00 O ATOM 726 OE2 GLU A 44 0.161 -18.656 6.686 1.00 0.00 O ATOM 0 H GLU A 44 4.538 -17.698 4.263 1.00 0.00 H new ATOM 0 HA GLU A 44 2.964 -15.125 4.536 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.590 -17.485 6.411 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.595 -16.108 6.842 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.860 -16.715 5.314 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.923 -17.733 4.362 1.00 0.00 H new ATOM 733 N GLN A 45 5.811 -14.796 4.769 1.00 0.00 N ATOM 734 CA GLN A 45 7.004 -14.083 5.325 1.00 0.00 C ATOM 735 C GLN A 45 7.618 -13.155 4.262 1.00 0.00 C ATOM 736 O GLN A 45 8.640 -13.466 3.679 1.00 0.00 O ATOM 737 CB GLN A 45 7.987 -15.192 5.703 1.00 0.00 C ATOM 738 CG GLN A 45 9.002 -14.653 6.712 1.00 0.00 C ATOM 739 CD GLN A 45 9.437 -15.782 7.654 1.00 0.00 C ATOM 740 OE1 GLN A 45 8.641 -16.632 8.003 1.00 0.00 O ATOM 741 NE2 GLN A 45 10.673 -15.835 8.087 1.00 0.00 N ATOM 0 H GLN A 45 5.835 -14.963 3.763 1.00 0.00 H new ATOM 0 HA GLN A 45 6.748 -13.456 6.179 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.449 -16.039 6.129 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.501 -15.556 4.813 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.868 -14.246 6.190 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.563 -13.836 7.285 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.346 -15.125 7.798 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.962 -16.586 8.713 1.00 0.00 H new ATOM 750 N ALA A 46 7.003 -12.018 4.002 1.00 0.00 N ATOM 751 CA ALA A 46 7.558 -11.084 2.977 1.00 0.00 C ATOM 752 C ALA A 46 7.399 -9.628 3.441 1.00 0.00 C ATOM 753 O ALA A 46 6.570 -8.898 2.930 1.00 0.00 O ATOM 754 CB ALA A 46 6.729 -11.342 1.716 1.00 0.00 C ATOM 0 H ALA A 46 6.146 -11.704 4.456 1.00 0.00 H new ATOM 0 HA ALA A 46 8.622 -11.245 2.805 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.076 -10.692 0.913 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.841 -12.383 1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.679 -11.135 1.922 1.00 0.00 H new ATOM 760 N GLN A 47 8.192 -9.195 4.400 1.00 0.00 N ATOM 761 CA GLN A 47 8.079 -7.784 4.879 1.00 0.00 C ATOM 762 C GLN A 47 9.384 -7.014 4.608 1.00 0.00 C ATOM 763 O GLN A 47 9.776 -6.164 5.385 1.00 0.00 O ATOM 764 CB GLN A 47 7.819 -7.892 6.383 1.00 0.00 C ATOM 765 CG GLN A 47 6.756 -6.869 6.795 1.00 0.00 C ATOM 766 CD GLN A 47 7.438 -5.619 7.366 1.00 0.00 C ATOM 767 OE1 GLN A 47 8.001 -4.836 6.628 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.413 -5.392 8.657 1.00 0.00 N ATOM 0 H GLN A 47 8.905 -9.757 4.865 1.00 0.00 H new ATOM 0 HA GLN A 47 7.285 -7.242 4.366 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.485 -8.899 6.633 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.742 -7.715 6.936 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.143 -6.600 5.935 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.088 -7.303 7.539 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.941 -6.047 9.281 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.865 -4.561 9.037 1.00 0.00 H new ATOM 777 N SER A 48 10.056 -7.292 3.507 1.00 0.00 N ATOM 778 CA SER A 48 11.322 -6.558 3.194 1.00 0.00 C ATOM 779 C SER A 48 11.094 -5.636 1.986 1.00 0.00 C ATOM 780 O SER A 48 11.338 -4.445 2.059 1.00 0.00 O ATOM 781 CB SER A 48 12.352 -7.642 2.863 1.00 0.00 C ATOM 782 OG SER A 48 12.267 -7.965 1.479 1.00 0.00 O ATOM 0 H SER A 48 9.780 -7.992 2.819 1.00 0.00 H new ATOM 0 HA SER A 48 11.658 -5.934 4.022 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.356 -7.292 3.106 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.169 -8.530 3.467 1.00 0.00 H new ATOM 0 HG SER A 48 12.926 -8.657 1.264 1.00 0.00 H new ATOM 788 N LEU A 49 10.615 -6.169 0.877 1.00 0.00 N ATOM 789 CA LEU A 49 10.362 -5.295 -0.325 1.00 0.00 C ATOM 790 C LEU A 49 9.309 -4.203 -0.017 1.00 0.00 C ATOM 791 O LEU A 49 9.259 -3.197 -0.700 1.00 0.00 O ATOM 792 CB LEU A 49 9.862 -6.217 -1.457 1.00 0.00 C ATOM 793 CG LEU A 49 8.553 -6.915 -1.040 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.489 -6.716 -2.124 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.804 -8.418 -0.846 1.00 0.00 C ATOM 0 H LEU A 49 10.391 -7.156 0.753 1.00 0.00 H new ATOM 0 HA LEU A 49 11.278 -4.779 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.699 -5.635 -2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.622 -6.963 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 49 8.203 -6.480 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.566 -7.212 -1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.301 -5.651 -2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.841 -7.144 -3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.875 -8.907 -0.551 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.161 -8.851 -1.780 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.554 -8.564 -0.068 1.00 0.00 H new ATOM 807 N ILE A 50 8.475 -4.374 0.998 1.00 0.00 N ATOM 808 CA ILE A 50 7.452 -3.309 1.306 1.00 0.00 C ATOM 809 C ILE A 50 8.156 -2.077 1.901 1.00 0.00 C ATOM 810 O ILE A 50 7.846 -0.954 1.550 1.00 0.00 O ATOM 811 CB ILE A 50 6.475 -3.919 2.332 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.779 -5.149 1.723 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.422 -2.880 2.738 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.976 -4.751 0.479 1.00 0.00 C ATOM 0 H ILE A 50 8.459 -5.188 1.613 1.00 0.00 H new ATOM 0 HA ILE A 50 6.921 -2.991 0.409 1.00 0.00 H new ATOM 0 HB ILE A 50 7.036 -4.223 3.216 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.522 -5.901 1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.117 -5.602 2.461 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.737 -3.320 3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.916 -2.016 3.184 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.864 -2.564 1.857 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.491 -5.633 0.062 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.219 -4.016 0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.647 -4.320 -0.264 1.00 0.00 H new ATOM 826 N ASP A 51 9.104 -2.275 2.798 1.00 0.00 N ATOM 827 CA ASP A 51 9.817 -1.092 3.404 1.00 0.00 C ATOM 828 C ASP A 51 10.624 -0.353 2.324 1.00 0.00 C ATOM 829 O ASP A 51 10.674 0.863 2.311 1.00 0.00 O ATOM 830 CB ASP A 51 10.760 -1.647 4.483 1.00 0.00 C ATOM 831 CG ASP A 51 11.224 -0.507 5.392 1.00 0.00 C ATOM 832 OD1 ASP A 51 12.414 -0.242 5.416 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.380 0.080 6.049 1.00 0.00 O ATOM 0 H ASP A 51 9.411 -3.188 3.132 1.00 0.00 H new ATOM 0 HA ASP A 51 9.108 -0.384 3.832 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.249 -2.409 5.071 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.620 -2.128 4.017 1.00 0.00 H new ATOM 838 N LYS A 52 11.259 -1.070 1.418 1.00 0.00 N ATOM 839 CA LYS A 52 12.063 -0.379 0.345 1.00 0.00 C ATOM 840 C LYS A 52 11.146 0.459 -0.565 1.00 0.00 C ATOM 841 O LYS A 52 11.539 1.513 -1.031 1.00 0.00 O ATOM 842 CB LYS A 52 12.752 -1.482 -0.474 1.00 0.00 C ATOM 843 CG LYS A 52 14.056 -1.889 0.212 1.00 0.00 C ATOM 844 CD LYS A 52 14.793 -2.913 -0.654 1.00 0.00 C ATOM 845 CE LYS A 52 14.419 -4.327 -0.205 1.00 0.00 C ATOM 846 NZ LYS A 52 14.845 -5.210 -1.326 1.00 0.00 N ATOM 0 H LYS A 52 11.257 -2.089 1.373 1.00 0.00 H new ATOM 0 HA LYS A 52 12.793 0.299 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.093 -2.345 -0.567 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.956 -1.126 -1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.684 -1.013 0.371 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.845 -2.312 1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.532 -2.772 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.870 -2.767 -0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.925 -4.594 0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 52 13.348 -4.412 -0.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.622 -6.199 -1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.342 -4.936 -2.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.870 -5.112 -1.475 1.00 0.00 H new ATOM 860 N THR A 53 9.932 0.011 -0.826 1.00 0.00 N ATOM 861 CA THR A 53 9.017 0.812 -1.712 1.00 0.00 C ATOM 862 C THR A 53 8.172 1.783 -0.873 1.00 0.00 C ATOM 863 O THR A 53 7.939 2.908 -1.277 1.00 0.00 O ATOM 864 CB THR A 53 8.113 -0.203 -2.427 1.00 0.00 C ATOM 865 OG1 THR A 53 8.918 -1.145 -3.125 1.00 0.00 O ATOM 866 CG2 THR A 53 7.206 0.528 -3.420 1.00 0.00 C ATOM 0 H THR A 53 9.541 -0.861 -0.469 1.00 0.00 H new ATOM 0 HA THR A 53 9.583 1.411 -2.426 1.00 0.00 H new ATOM 0 HB THR A 53 7.499 -0.723 -1.691 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.144 -1.888 -2.528 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.565 -0.194 -3.927 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.588 1.250 -2.885 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.818 1.049 -4.156 1.00 0.00 H new