USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 18 CYS SG : rot -127:sc= -0.0947! USER MOD Set 1.2: A 35 LYS NZ :NH3+ -114:sc= -1.4! (180deg=-2.69!) USER MOD Set 1.3: A 37 CYS SG : rot -99:sc= -0.891 USER MOD Set 2.1: A 4 CYS SG : rot -152:sc= 3.41 USER MOD Set 2.2: A 11 CYS SG : rot -52:sc= 0.649 USER MOD Set 2.3: A 30 CYS SG : rot -11:sc= 0.322 USER MOD Set 2.4: A 36 CYS SG : rot 143:sc= 0.014 USER MOD Set 3.1: A 3 GLN : amide:sc= 0.853 K(o=1.8,f=-4.4!) USER MOD Set 3.2: A 6 LYS NZ :NH3+ -164:sc= 0.968 (180deg=0) USER MOD Single : A 1 TYR N :NH3+ -163:sc= 1.33 (180deg=1.19) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.313 F(o=-0.95,f=-0.31) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -140:sc= -0.274 (180deg=-1.08) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -73:sc= 0.193 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 166:sc= -0.0203 (180deg=-0.306) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.217 -4.540 -4.552 1.00 0.00 N ATOM 2 CA TYR A 1 -9.077 -5.462 -4.677 1.00 0.00 C ATOM 3 C TYR A 1 -8.321 -5.144 -5.973 1.00 0.00 C ATOM 4 O TYR A 1 -7.963 -3.989 -6.185 1.00 0.00 O ATOM 5 CB TYR A 1 -9.454 -6.935 -4.420 1.00 0.00 C ATOM 6 CG TYR A 1 -10.180 -7.686 -5.522 1.00 0.00 C ATOM 7 CD1 TYR A 1 -11.540 -7.423 -5.758 1.00 0.00 C ATOM 8 CD2 TYR A 1 -9.508 -8.658 -6.302 1.00 0.00 C ATOM 9 CE1 TYR A 1 -12.207 -8.058 -6.813 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.177 -9.294 -7.365 1.00 0.00 C ATOM 11 CZ TYR A 1 -11.529 -8.980 -7.634 1.00 0.00 C ATOM 12 OH TYR A 1 -12.179 -9.496 -8.707 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.560 -4.543 -3.570 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.916 -3.579 -4.810 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.982 -4.846 -5.187 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.362 -5.297 -3.871 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.538 -7.480 -4.192 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -10.076 -6.970 -3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -12.072 -6.729 -5.124 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -8.482 -8.912 -6.081 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -13.248 -7.839 -6.998 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.659 -10.020 -7.974 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.587 -10.117 -9.181 1.00 0.00 H new ATOM 22 N LYS A 2 -7.980 -6.142 -6.792 1.00 0.00 N ATOM 23 CA LYS A 2 -7.490 -6.057 -8.164 1.00 0.00 C ATOM 24 C LYS A 2 -6.291 -5.139 -8.326 1.00 0.00 C ATOM 25 O LYS A 2 -5.188 -5.630 -8.152 1.00 0.00 O ATOM 26 CB LYS A 2 -8.635 -5.778 -9.149 1.00 0.00 C ATOM 27 CG LYS A 2 -8.236 -6.255 -10.551 1.00 0.00 C ATOM 28 CD LYS A 2 -9.275 -5.886 -11.609 1.00 0.00 C ATOM 29 CE LYS A 2 -9.297 -6.918 -12.740 1.00 0.00 C ATOM 30 NZ LYS A 2 -8.036 -6.986 -13.507 1.00 0.00 N ATOM 0 H LYS A 2 -8.047 -7.112 -6.483 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.096 -7.040 -8.423 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.541 -6.290 -8.824 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.861 -4.712 -9.167 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.275 -5.817 -10.821 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.101 -7.337 -10.539 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.261 -5.824 -11.149 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.051 -4.900 -12.016 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.509 -7.901 -12.319 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.114 -6.680 -13.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.123 -7.704 -14.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.841 -6.060 -13.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.255 -7.243 -12.870 1.00 0.00 H new ATOM 44 N GLN A 3 -6.463 -3.845 -8.608 1.00 0.00 N ATOM 45 CA GLN A 3 -5.381 -2.882 -8.804 1.00 0.00 C ATOM 46 C GLN A 3 -4.291 -3.052 -7.736 1.00 0.00 C ATOM 47 O GLN A 3 -3.109 -3.154 -8.048 1.00 0.00 O ATOM 48 CB GLN A 3 -5.968 -1.449 -8.799 1.00 0.00 C ATOM 49 CG GLN A 3 -5.630 -0.599 -10.029 1.00 0.00 C ATOM 50 CD GLN A 3 -6.453 -1.000 -11.253 1.00 0.00 C ATOM 51 OE1 GLN A 3 -6.418 -2.154 -11.673 1.00 0.00 O ATOM 52 NE2 GLN A 3 -7.166 -0.067 -11.861 1.00 0.00 N ATOM 0 H GLN A 3 -7.388 -3.428 -8.709 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.907 -3.062 -9.769 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.052 -1.518 -8.713 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.610 -0.930 -7.910 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.808 0.452 -9.802 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.569 -0.700 -10.258 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -7.180 0.885 -11.494 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.702 -0.299 -12.697 1.00 0.00 H new ATOM 61 N CYS A 4 -4.692 -3.133 -6.466 1.00 0.00 N ATOM 62 CA CYS A 4 -3.802 -3.326 -5.320 1.00 0.00 C ATOM 63 C CYS A 4 -2.967 -4.601 -5.467 1.00 0.00 C ATOM 64 O CYS A 4 -1.737 -4.551 -5.379 1.00 0.00 O ATOM 65 CB CYS A 4 -4.686 -3.363 -4.071 1.00 0.00 C ATOM 66 SG CYS A 4 -4.927 -1.827 -3.177 1.00 0.00 S ATOM 0 H CYS A 4 -5.674 -3.064 -6.199 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.082 -2.511 -5.249 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.666 -3.738 -4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.260 -4.091 -3.380 1.00 0.00 H new ATOM 0 HG CYS A 4 -5.159 -2.086 -1.924 1.00 0.00 H new ATOM 71 N HIS A 5 -3.652 -5.720 -5.700 1.00 0.00 N ATOM 72 CA HIS A 5 -3.081 -7.050 -5.832 1.00 0.00 C ATOM 73 C HIS A 5 -2.137 -7.088 -7.039 1.00 0.00 C ATOM 74 O HIS A 5 -1.021 -7.592 -6.937 1.00 0.00 O ATOM 75 CB HIS A 5 -4.240 -8.062 -5.946 1.00 0.00 C ATOM 76 CG HIS A 5 -5.151 -8.192 -4.740 1.00 0.00 C ATOM 77 ND1 HIS A 5 -5.236 -7.382 -3.635 1.00 0.00 N flip ATOM 78 CD2 HIS A 5 -6.051 -9.216 -4.557 1.00 0.00 C flip ATOM 79 CE1 HIS A 5 -6.217 -7.907 -2.789 1.00 0.00 C flip ATOM 80 NE2 HIS A 5 -6.648 -9.043 -3.367 1.00 0.00 N flip ATOM 0 H HIS A 5 -4.666 -5.718 -5.806 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.483 -7.315 -4.960 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.850 -7.785 -6.805 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.816 -9.043 -6.159 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.244 -10.021 -5.251 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.561 -7.485 -1.856 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.331 -9.682 -2.959 1.00 0.00 H new ATOM 88 N LYS A 6 -2.513 -6.418 -8.134 1.00 0.00 N ATOM 89 CA LYS A 6 -1.720 -6.198 -9.336 1.00 0.00 C ATOM 90 C LYS A 6 -0.278 -5.860 -9.014 1.00 0.00 C ATOM 91 O LYS A 6 0.622 -6.567 -9.474 1.00 0.00 O ATOM 92 CB LYS A 6 -2.379 -5.145 -10.217 1.00 0.00 C ATOM 93 CG LYS A 6 -2.217 -5.616 -11.658 1.00 0.00 C ATOM 94 CD LYS A 6 -2.475 -4.490 -12.628 1.00 0.00 C ATOM 95 CE LYS A 6 -3.927 -3.994 -12.571 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.094 -2.641 -13.131 1.00 0.00 N ATOM 0 H LYS A 6 -3.437 -5.991 -8.203 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.689 -7.132 -9.897 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.433 -5.032 -9.963 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.910 -4.171 -10.073 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.209 -6.004 -11.806 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.907 -6.436 -11.856 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.801 -3.662 -12.408 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.247 -4.825 -13.640 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.565 -4.689 -13.117 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.266 -3.997 -11.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.010 -2.251 -12.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.327 -2.027 -12.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.063 -2.689 -14.169 1.00 0.00 H new ATOM 110 N LYS A 7 -0.038 -4.794 -8.243 1.00 0.00 N ATOM 111 CA LYS A 7 1.330 -4.377 -7.944 1.00 0.00 C ATOM 112 C LYS A 7 1.971 -5.168 -6.796 1.00 0.00 C ATOM 113 O LYS A 7 3.143 -4.918 -6.502 1.00 0.00 O ATOM 114 CB LYS A 7 1.347 -2.879 -7.639 1.00 0.00 C ATOM 115 CG LYS A 7 2.363 -2.113 -8.485 1.00 0.00 C ATOM 116 CD LYS A 7 1.969 -0.635 -8.519 1.00 0.00 C ATOM 117 CE LYS A 7 3.187 0.265 -8.403 1.00 0.00 C ATOM 118 NZ LYS A 7 4.061 0.248 -9.592 1.00 0.00 N ATOM 0 H LYS A 7 -0.763 -4.214 -7.822 1.00 0.00 H new ATOM 0 HA LYS A 7 1.933 -4.590 -8.827 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.353 -2.467 -7.812 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.575 -2.731 -6.583 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.363 -2.227 -8.067 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.393 -2.518 -9.496 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.442 -0.419 -9.448 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.278 -0.422 -7.703 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.855 1.287 -8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.769 -0.039 -7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.869 0.885 -9.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.408 -0.719 -9.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.523 0.566 -10.423 1.00 0.00 H new ATOM 132 N GLY A 8 1.237 -6.065 -6.128 1.00 0.00 N ATOM 133 CA GLY A 8 1.709 -6.838 -4.980 1.00 0.00 C ATOM 134 C GLY A 8 1.211 -6.352 -3.623 1.00 0.00 C ATOM 135 O GLY A 8 1.498 -7.014 -2.624 1.00 0.00 O ATOM 0 H GLY A 8 0.272 -6.277 -6.380 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.404 -7.876 -5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.799 -6.824 -4.976 1.00 0.00 H new ATOM 139 N GLY A 9 0.516 -5.213 -3.555 1.00 0.00 N ATOM 140 CA GLY A 9 -0.037 -4.683 -2.313 1.00 0.00 C ATOM 141 C GLY A 9 -1.237 -5.507 -1.841 1.00 0.00 C ATOM 142 O GLY A 9 -1.790 -6.330 -2.577 1.00 0.00 O ATOM 0 H GLY A 9 0.322 -4.631 -4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.733 -4.683 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.341 -3.647 -2.461 1.00 0.00 H new ATOM 146 N HIS A 10 -1.662 -5.240 -0.614 1.00 0.00 N ATOM 147 CA HIS A 10 -2.653 -5.986 0.138 1.00 0.00 C ATOM 148 C HIS A 10 -3.657 -4.987 0.724 1.00 0.00 C ATOM 149 O HIS A 10 -4.790 -4.951 0.261 1.00 0.00 O ATOM 150 CB HIS A 10 -1.918 -6.768 1.230 1.00 0.00 C ATOM 151 CG HIS A 10 -1.545 -8.175 0.824 1.00 0.00 C ATOM 152 ND1 HIS A 10 -2.343 -9.303 0.863 1.00 0.00 N ATOM 153 CD2 HIS A 10 -0.350 -8.543 0.273 1.00 0.00 C ATOM 154 CE1 HIS A 10 -1.626 -10.326 0.364 1.00 0.00 C ATOM 155 NE2 HIS A 10 -0.398 -9.914 0.006 1.00 0.00 N ATOM 0 H HIS A 10 -1.299 -4.446 -0.087 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.201 -6.693 -0.485 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.013 -6.227 1.505 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.547 -6.811 2.119 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.486 -7.888 0.078 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.987 -11.339 0.265 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.350 -10.488 -0.383 1.00 0.00 H new ATOM 163 N CYS A 11 -3.190 -4.163 1.683 1.00 0.00 N ATOM 164 CA CYS A 11 -3.658 -2.851 2.128 1.00 0.00 C ATOM 165 C CYS A 11 -3.268 -2.539 3.581 1.00 0.00 C ATOM 166 O CYS A 11 -3.935 -3.023 4.491 1.00 0.00 O ATOM 167 CB CYS A 11 -5.152 -2.573 1.906 1.00 0.00 C ATOM 168 SG CYS A 11 -5.582 -1.997 0.248 1.00 0.00 S ATOM 0 H CYS A 11 -2.374 -4.445 2.226 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.126 -2.167 1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.711 -3.485 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.479 -1.827 2.630 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.826 -0.988 -0.070 1.00 0.00 H new ATOM 173 N PHE A 12 -2.250 -1.694 3.809 1.00 0.00 N ATOM 174 CA PHE A 12 -1.741 -1.291 5.139 1.00 0.00 C ATOM 175 C PHE A 12 -1.903 0.219 5.304 1.00 0.00 C ATOM 176 O PHE A 12 -2.050 0.926 4.297 1.00 0.00 O ATOM 177 CB PHE A 12 -0.275 -1.775 5.326 1.00 0.00 C ATOM 178 CG PHE A 12 -0.081 -3.251 5.028 1.00 0.00 C ATOM 179 CD1 PHE A 12 -1.054 -4.205 5.359 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.015 -3.628 4.249 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.988 -5.488 4.787 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.052 -4.875 3.601 1.00 0.00 C ATOM 183 CZ PHE A 12 0.051 -5.816 3.896 1.00 0.00 C ATOM 0 H PHE A 12 -1.736 -1.253 3.046 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.321 -1.768 5.929 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.377 -1.192 4.675 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.037 -1.576 6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.848 -3.956 6.048 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.849 -2.950 4.143 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.738 -6.225 5.033 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.833 -5.105 2.892 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.079 -6.794 3.438 1.00 0.00 H new ATOM 193 N PRO A 13 -1.934 0.749 6.538 1.00 0.00 N ATOM 194 CA PRO A 13 -2.199 2.161 6.711 1.00 0.00 C ATOM 195 C PRO A 13 -0.985 2.956 6.208 1.00 0.00 C ATOM 196 O PRO A 13 0.147 2.493 6.277 1.00 0.00 O ATOM 197 CB PRO A 13 -2.427 2.369 8.201 1.00 0.00 C ATOM 198 CG PRO A 13 -1.697 1.208 8.874 1.00 0.00 C ATOM 199 CD PRO A 13 -1.726 0.093 7.825 1.00 0.00 C ATOM 0 HA PRO A 13 -3.069 2.501 6.149 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.031 3.329 8.531 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.490 2.362 8.443 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.675 1.479 9.140 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.195 0.903 9.794 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.792 -0.469 7.829 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.526 -0.617 8.034 1.00 0.00 H new ATOM 207 N LYS A 14 -1.178 4.193 5.758 1.00 0.00 N ATOM 208 CA LYS A 14 -0.123 5.186 5.546 1.00 0.00 C ATOM 209 C LYS A 14 0.746 5.287 6.796 1.00 0.00 C ATOM 210 O LYS A 14 1.967 5.293 6.651 1.00 0.00 O ATOM 211 CB LYS A 14 -0.827 6.512 5.159 1.00 0.00 C ATOM 212 CG LYS A 14 -0.070 7.844 5.358 1.00 0.00 C ATOM 213 CD LYS A 14 0.581 8.398 4.089 1.00 0.00 C ATOM 214 CE LYS A 14 1.547 7.376 3.498 1.00 0.00 C ATOM 215 NZ LYS A 14 2.366 7.942 2.410 1.00 0.00 N ATOM 0 H LYS A 14 -2.105 4.546 5.522 1.00 0.00 H new ATOM 0 HA LYS A 14 0.559 4.912 4.741 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.103 6.444 4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.754 6.571 5.729 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.765 8.587 5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.702 7.700 6.114 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.188 8.647 3.357 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.114 9.321 4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.202 7.001 4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.983 6.523 3.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.006 7.210 2.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.745 8.276 1.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.925 8.739 2.775 1.00 0.00 H new ATOM 229 N GLU A 15 0.130 5.276 7.982 1.00 0.00 N ATOM 230 CA GLU A 15 0.838 5.328 9.262 1.00 0.00 C ATOM 231 C GLU A 15 1.897 4.225 9.394 1.00 0.00 C ATOM 232 O GLU A 15 2.928 4.492 10.003 1.00 0.00 O ATOM 233 CB GLU A 15 -0.142 5.427 10.443 1.00 0.00 C ATOM 234 CG GLU A 15 -0.665 4.065 10.876 1.00 0.00 C ATOM 235 CD GLU A 15 -1.914 4.132 11.762 1.00 0.00 C ATOM 236 OE1 GLU A 15 -3.016 4.220 11.171 1.00 0.00 O ATOM 237 OE2 GLU A 15 -1.831 4.124 13.006 1.00 0.00 O ATOM 0 H GLU A 15 -0.884 5.230 8.080 1.00 0.00 H new ATOM 0 HA GLU A 15 1.415 6.252 9.290 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.355 5.907 11.286 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.981 6.064 10.163 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.893 3.475 9.988 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.123 3.539 11.415 1.00 0.00 H new ATOM 244 N LYS A 16 1.716 3.044 8.768 1.00 0.00 N ATOM 245 CA LYS A 16 2.658 1.935 8.881 1.00 0.00 C ATOM 246 C LYS A 16 4.031 2.318 8.386 1.00 0.00 C ATOM 247 O LYS A 16 5.012 1.902 8.992 1.00 0.00 O ATOM 248 CB LYS A 16 2.116 0.644 8.202 1.00 0.00 C ATOM 249 CG LYS A 16 2.273 0.530 6.672 1.00 0.00 C ATOM 250 CD LYS A 16 3.454 -0.357 6.289 1.00 0.00 C ATOM 251 CE LYS A 16 3.273 -1.874 6.374 1.00 0.00 C ATOM 252 NZ LYS A 16 3.521 -2.410 7.737 1.00 0.00 N ATOM 0 H LYS A 16 0.912 2.842 8.174 1.00 0.00 H new ATOM 0 HA LYS A 16 2.764 1.703 9.941 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.615 -0.211 8.657 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.056 0.558 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.358 0.123 6.242 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.411 1.524 6.246 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.737 -0.112 5.265 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.296 -0.085 6.926 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.260 -2.132 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.952 -2.356 5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.038 -3.310 7.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.086 -1.727 8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.613 -2.569 8.218 1.00 0.00 H new ATOM 266 N ILE A 17 4.071 3.078 7.287 1.00 0.00 N ATOM 267 CA ILE A 17 5.233 3.338 6.458 1.00 0.00 C ATOM 268 C ILE A 17 5.905 2.013 6.041 1.00 0.00 C ATOM 269 O ILE A 17 6.352 1.232 6.872 1.00 0.00 O ATOM 270 CB ILE A 17 6.111 4.373 7.180 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.817 5.742 6.521 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.621 4.071 7.193 1.00 0.00 C ATOM 273 CD1 ILE A 17 6.543 5.990 5.186 1.00 0.00 C ATOM 0 H ILE A 17 3.238 3.553 6.939 1.00 0.00 H new ATOM 0 HA ILE A 17 4.977 3.791 5.500 1.00 0.00 H new ATOM 0 HB ILE A 17 5.849 4.355 8.238 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.743 5.825 6.354 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.093 6.532 7.220 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.146 4.863 7.727 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.797 3.118 7.692 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.990 4.017 6.169 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.274 6.974 4.803 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.621 5.945 5.344 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.249 5.227 4.465 1.00 0.00 H new ATOM 285 N CYS A 18 5.882 1.658 4.751 1.00 0.00 N ATOM 286 CA CYS A 18 6.654 0.479 4.352 1.00 0.00 C ATOM 287 C CYS A 18 8.069 1.010 4.079 1.00 0.00 C ATOM 288 O CYS A 18 8.162 2.086 3.483 1.00 0.00 O ATOM 289 CB CYS A 18 6.175 -0.165 3.051 1.00 0.00 C ATOM 290 SG CYS A 18 5.065 0.739 1.977 1.00 0.00 S ATOM 0 H CYS A 18 5.372 2.135 4.008 1.00 0.00 H new ATOM 0 HA CYS A 18 6.570 -0.275 5.134 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.060 -0.419 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.685 -1.103 3.312 1.00 0.00 H new ATOM 0 HG CYS A 18 4.027 0.004 1.708 1.00 0.00 H new ATOM 295 N LEU A 19 9.122 0.243 4.353 1.00 0.00 N ATOM 296 CA LEU A 19 10.477 0.532 3.896 1.00 0.00 C ATOM 297 C LEU A 19 11.053 -0.746 3.262 1.00 0.00 C ATOM 298 O LEU A 19 10.701 -1.852 3.687 1.00 0.00 O ATOM 299 CB LEU A 19 11.320 1.090 5.067 1.00 0.00 C ATOM 300 CG LEU A 19 11.907 2.508 4.873 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.878 3.573 4.466 1.00 0.00 C ATOM 302 CD2 LEU A 19 12.557 2.966 6.179 1.00 0.00 C ATOM 0 H LEU A 19 9.055 -0.610 4.908 1.00 0.00 H new ATOM 0 HA LEU A 19 10.488 1.308 3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.699 1.096 5.963 1.00 0.00 H new ATOM 0 HB3 LEU A 19 12.144 0.401 5.254 1.00 0.00 H new ATOM 0 HG LEU A 19 12.622 2.421 4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.376 4.536 4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.416 3.290 3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.111 3.651 5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.972 3.965 6.048 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.808 2.985 6.971 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.354 2.274 6.451 1.00 0.00 H new ATOM 314 N PRO A 20 11.940 -0.623 2.259 1.00 0.00 N ATOM 315 CA PRO A 20 12.344 0.636 1.660 1.00 0.00 C ATOM 316 C PRO A 20 11.214 1.248 0.820 1.00 0.00 C ATOM 317 O PRO A 20 10.284 0.533 0.419 1.00 0.00 O ATOM 318 CB PRO A 20 13.533 0.321 0.779 1.00 0.00 C ATOM 319 CG PRO A 20 13.276 -1.112 0.344 1.00 0.00 C ATOM 320 CD PRO A 20 12.520 -1.734 1.523 1.00 0.00 C ATOM 0 HA PRO A 20 12.590 1.365 2.432 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.591 0.996 -0.075 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.473 0.414 1.323 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.686 -1.150 -0.572 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.208 -1.641 0.145 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.746 -2.417 1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.193 -2.312 2.156 1.00 0.00 H new ATOM 328 N PRO A 21 11.271 2.555 0.534 1.00 0.00 N ATOM 329 CA PRO A 21 10.226 3.277 -0.175 1.00 0.00 C ATOM 330 C PRO A 21 10.240 3.012 -1.700 1.00 0.00 C ATOM 331 O PRO A 21 10.097 3.934 -2.514 1.00 0.00 O ATOM 332 CB PRO A 21 10.408 4.743 0.243 1.00 0.00 C ATOM 333 CG PRO A 21 11.896 4.863 0.571 1.00 0.00 C ATOM 334 CD PRO A 21 12.318 3.459 0.985 1.00 0.00 C ATOM 0 HA PRO A 21 9.225 2.937 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.122 5.423 -0.559 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.790 4.990 1.106 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.465 5.208 -0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 21 12.068 5.580 1.374 1.00 0.00 H new ATOM 0 HD2 PRO A 21 13.276 3.195 0.537 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.444 3.396 2.066 1.00 0.00 H new ATOM 342 N SER A 22 10.392 1.747 -2.098 1.00 0.00 N ATOM 343 CA SER A 22 10.335 1.269 -3.472 1.00 0.00 C ATOM 344 C SER A 22 8.929 0.706 -3.703 1.00 0.00 C ATOM 345 O SER A 22 8.112 1.328 -4.380 1.00 0.00 O ATOM 346 CB SER A 22 11.478 0.262 -3.705 1.00 0.00 C ATOM 347 OG SER A 22 11.934 0.336 -5.039 1.00 0.00 O ATOM 0 H SER A 22 10.567 0.994 -1.433 1.00 0.00 H new ATOM 0 HA SER A 22 10.491 2.060 -4.205 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.300 0.471 -3.021 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.131 -0.748 -3.488 1.00 0.00 H new ATOM 0 HG SER A 22 12.661 -0.308 -5.172 1.00 0.00 H new ATOM 353 N SER A 23 8.600 -0.414 -3.060 1.00 0.00 N ATOM 354 CA SER A 23 7.267 -1.010 -2.959 1.00 0.00 C ATOM 355 C SER A 23 6.254 -0.051 -2.311 1.00 0.00 C ATOM 356 O SER A 23 5.053 -0.281 -2.434 1.00 0.00 O ATOM 357 CB SER A 23 7.378 -2.328 -2.164 1.00 0.00 C ATOM 358 OG SER A 23 8.695 -2.610 -1.695 1.00 0.00 O ATOM 0 H SER A 23 9.301 -0.964 -2.564 1.00 0.00 H new ATOM 0 HA SER A 23 6.892 -1.214 -3.962 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.701 -2.285 -1.311 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.044 -3.151 -2.795 1.00 0.00 H new ATOM 0 HG SER A 23 9.259 -2.884 -2.448 1.00 0.00 H new ATOM 364 N ASP A 24 6.685 1.033 -1.663 1.00 0.00 N ATOM 365 CA ASP A 24 5.809 2.053 -1.088 1.00 0.00 C ATOM 366 C ASP A 24 5.269 2.994 -2.178 1.00 0.00 C ATOM 367 O ASP A 24 5.674 4.154 -2.285 1.00 0.00 O ATOM 368 CB ASP A 24 6.583 2.825 -0.008 1.00 0.00 C ATOM 369 CG ASP A 24 5.729 3.893 0.685 1.00 0.00 C ATOM 370 OD1 ASP A 24 4.586 3.588 1.099 1.00 0.00 O ATOM 371 OD2 ASP A 24 6.202 5.043 0.826 1.00 0.00 O ATOM 0 H ASP A 24 7.676 1.230 -1.521 1.00 0.00 H new ATOM 0 HA ASP A 24 4.944 1.574 -0.629 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.955 2.123 0.738 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.454 3.300 -0.461 1.00 0.00 H new ATOM 376 N PHE A 25 4.395 2.484 -3.048 1.00 0.00 N ATOM 377 CA PHE A 25 3.578 3.298 -3.943 1.00 0.00 C ATOM 378 C PHE A 25 2.382 3.884 -3.190 1.00 0.00 C ATOM 379 O PHE A 25 1.805 3.218 -2.330 1.00 0.00 O ATOM 380 CB PHE A 25 3.195 2.488 -5.191 1.00 0.00 C ATOM 381 CG PHE A 25 2.541 1.150 -4.937 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.200 1.055 -4.529 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.305 -0.017 -5.110 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.639 -0.207 -4.280 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.732 -1.275 -4.904 1.00 0.00 C ATOM 386 CZ PHE A 25 1.390 -1.373 -4.489 1.00 0.00 C ATOM 0 H PHE A 25 4.235 1.482 -3.150 1.00 0.00 H new ATOM 0 HA PHE A 25 4.152 4.153 -4.300 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.520 3.091 -5.798 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.095 2.324 -5.783 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.604 1.948 -4.408 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.341 0.059 -5.404 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.378 -0.281 -3.925 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.317 -2.169 -5.063 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.941 -2.342 -4.332 1.00 0.00 H new ATOM 396 N GLY A 26 2.038 5.132 -3.535 1.00 0.00 N ATOM 397 CA GLY A 26 1.000 5.956 -2.927 1.00 0.00 C ATOM 398 C GLY A 26 -0.221 5.172 -2.472 1.00 0.00 C ATOM 399 O GLY A 26 -0.498 5.103 -1.273 1.00 0.00 O ATOM 0 H GLY A 26 2.512 5.619 -4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.422 6.482 -2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.686 6.715 -3.644 1.00 0.00 H new ATOM 403 N LYS A 27 -0.947 4.591 -3.432 1.00 0.00 N ATOM 404 CA LYS A 27 -2.070 3.668 -3.258 1.00 0.00 C ATOM 405 C LYS A 27 -2.389 3.034 -4.615 1.00 0.00 C ATOM 406 O LYS A 27 -1.761 3.362 -5.620 1.00 0.00 O ATOM 407 CB LYS A 27 -3.255 4.386 -2.572 1.00 0.00 C ATOM 408 CG LYS A 27 -4.222 5.180 -3.468 1.00 0.00 C ATOM 409 CD LYS A 27 -5.642 4.603 -3.400 1.00 0.00 C ATOM 410 CE LYS A 27 -6.704 5.690 -3.633 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.306 5.712 -4.984 1.00 0.00 N ATOM 0 H LYS A 27 -0.751 4.766 -4.418 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.820 2.849 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.835 3.637 -2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.848 5.070 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.236 6.224 -3.157 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.867 5.159 -4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.753 3.818 -4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.801 4.140 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.501 5.558 -2.901 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.252 6.663 -3.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.007 6.478 -5.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.562 5.872 -5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.772 4.801 -5.171 1.00 0.00 H new ATOM 425 N MET A 28 -3.317 2.080 -4.650 1.00 0.00 N ATOM 426 CA MET A 28 -3.759 1.380 -5.837 1.00 0.00 C ATOM 427 C MET A 28 -5.278 1.410 -5.892 1.00 0.00 C ATOM 428 O MET A 28 -5.861 2.147 -6.681 1.00 0.00 O ATOM 429 CB MET A 28 -3.233 -0.060 -5.826 1.00 0.00 C ATOM 430 CG MET A 28 -1.793 -0.184 -6.315 1.00 0.00 C ATOM 431 SD MET A 28 -1.647 -0.467 -8.097 1.00 0.00 S ATOM 432 CE MET A 28 -0.965 1.112 -8.598 1.00 0.00 C ATOM 0 H MET A 28 -3.799 1.765 -3.808 1.00 0.00 H new ATOM 0 HA MET A 28 -3.365 1.870 -6.727 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.300 -0.455 -4.812 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.876 -0.678 -6.452 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.252 0.726 -6.056 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.309 -1.005 -5.786 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.580 1.036 -9.615 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.744 1.873 -8.561 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.155 1.389 -7.923 1.00 0.00 H new ATOM 442 N ASP A 29 -5.896 0.623 -5.017 1.00 0.00 N ATOM 443 CA ASP A 29 -7.334 0.463 -4.821 1.00 0.00 C ATOM 444 C ASP A 29 -7.599 0.353 -3.316 1.00 0.00 C ATOM 445 O ASP A 29 -8.424 -0.425 -2.848 1.00 0.00 O ATOM 446 CB ASP A 29 -7.805 -0.782 -5.576 1.00 0.00 C ATOM 447 CG ASP A 29 -9.325 -0.864 -5.607 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.935 0.087 -6.147 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.900 -1.873 -5.143 1.00 0.00 O ATOM 0 H ASP A 29 -5.363 0.034 -4.376 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.889 1.316 -5.211 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.418 -0.761 -6.595 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.400 -1.675 -5.100 1.00 0.00 H new ATOM 454 N CYS A 30 -6.769 1.045 -2.537 1.00 0.00 N ATOM 455 CA CYS A 30 -6.852 1.103 -1.087 1.00 0.00 C ATOM 456 C CYS A 30 -7.913 2.130 -0.712 1.00 0.00 C ATOM 457 O CYS A 30 -8.227 2.980 -1.551 1.00 0.00 O ATOM 458 CB CYS A 30 -5.490 1.549 -0.534 1.00 0.00 C ATOM 459 SG CYS A 30 -4.048 0.976 -1.479 1.00 0.00 S ATOM 0 H CYS A 30 -5.998 1.596 -2.914 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.113 0.128 -0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.470 2.638 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.398 1.192 0.492 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.423 0.079 -2.342 1.00 0.00 H new ATOM 464 N ARG A 31 -8.369 2.152 0.546 1.00 0.00 N ATOM 465 CA ARG A 31 -9.055 3.328 1.047 1.00 0.00 C ATOM 466 C ARG A 31 -8.185 4.552 0.801 1.00 0.00 C ATOM 467 O ARG A 31 -6.955 4.443 0.839 1.00 0.00 O ATOM 468 CB ARG A 31 -9.324 3.237 2.549 1.00 0.00 C ATOM 469 CG ARG A 31 -9.813 1.906 3.138 1.00 0.00 C ATOM 470 CD ARG A 31 -8.729 0.996 3.718 1.00 0.00 C ATOM 471 NE ARG A 31 -9.219 -0.347 4.046 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.009 -0.706 5.063 1.00 0.00 C ATOM 473 NH1 ARG A 31 -10.489 0.174 5.940 1.00 0.00 N ATOM 474 NH2 ARG A 31 -10.296 -1.986 5.224 1.00 0.00 N ATOM 0 H ARG A 31 -8.275 1.386 1.213 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.009 3.400 0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.403 3.507 3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.063 3.998 2.798 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.538 2.122 3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.342 1.358 2.358 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.911 0.913 3.002 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.320 1.456 4.617 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.921 -1.098 3.423 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.257 1.163 5.849 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.089 -0.141 6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.917 -2.679 4.579 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.897 -2.281 5.994 1.00 0.00 H new ATOM 488 N TRP A 32 -8.786 5.725 0.698 1.00 0.00 N ATOM 489 CA TRP A 32 -8.016 6.953 0.520 1.00 0.00 C ATOM 490 C TRP A 32 -7.208 7.237 1.793 1.00 0.00 C ATOM 491 O TRP A 32 -6.080 7.738 1.754 1.00 0.00 O ATOM 492 CB TRP A 32 -8.959 8.066 0.055 1.00 0.00 C ATOM 493 CG TRP A 32 -8.421 9.452 -0.119 1.00 0.00 C ATOM 494 CD1 TRP A 32 -7.125 9.839 -0.137 1.00 0.00 C ATOM 495 CD2 TRP A 32 -9.179 10.650 -0.455 1.00 0.00 C ATOM 496 NE1 TRP A 32 -7.052 11.206 -0.271 1.00 0.00 N ATOM 497 CE2 TRP A 32 -8.293 11.764 -0.468 1.00 0.00 C ATOM 498 CE3 TRP A 32 -10.520 10.896 -0.811 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.731 13.073 -0.710 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -10.961 12.198 -1.102 1.00 0.00 C ATOM 501 CH2 TRP A 32 -10.081 13.287 -1.029 1.00 0.00 C ATOM 0 H TRP A 32 -9.797 5.857 0.734 1.00 0.00 H new ATOM 0 HA TRP A 32 -7.267 6.867 -0.267 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.386 7.757 -0.899 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.781 8.120 0.769 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.277 9.175 -0.058 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.184 11.740 -0.229 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.218 10.073 -0.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -8.042 13.903 -0.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.990 12.362 -1.385 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.441 14.288 -1.218 1.00 0.00 H new ATOM 512 N ARG A 33 -7.708 6.818 2.953 1.00 0.00 N ATOM 513 CA ARG A 33 -6.982 6.957 4.207 1.00 0.00 C ATOM 514 C ARG A 33 -5.859 5.919 4.378 1.00 0.00 C ATOM 515 O ARG A 33 -5.061 6.028 5.308 1.00 0.00 O ATOM 516 CB ARG A 33 -8.039 6.977 5.324 1.00 0.00 C ATOM 517 CG ARG A 33 -7.581 7.469 6.701 1.00 0.00 C ATOM 518 CD ARG A 33 -7.421 6.381 7.768 1.00 0.00 C ATOM 519 NE ARG A 33 -6.015 5.986 7.907 1.00 0.00 N ATOM 520 CZ ARG A 33 -5.422 5.392 8.945 1.00 0.00 C ATOM 521 NH1 ARG A 33 -6.117 4.890 9.959 1.00 0.00 N ATOM 522 NH2 ARG A 33 -4.105 5.319 8.955 1.00 0.00 N ATOM 0 H ARG A 33 -8.622 6.376 3.047 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.420 7.890 4.237 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.867 7.606 4.997 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.432 5.967 5.438 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.627 7.984 6.585 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.299 8.205 7.062 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.797 6.746 8.724 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.022 5.512 7.500 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.414 6.191 7.109 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.135 4.952 9.960 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.633 4.442 10.737 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.567 5.711 8.182 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.625 4.871 9.735 1.00 0.00 H new ATOM 536 N TRP A 34 -5.771 4.902 3.517 1.00 0.00 N ATOM 537 CA TRP A 34 -4.846 3.772 3.632 1.00 0.00 C ATOM 538 C TRP A 34 -4.021 3.680 2.343 1.00 0.00 C ATOM 539 O TRP A 34 -4.214 4.462 1.414 1.00 0.00 O ATOM 540 CB TRP A 34 -5.639 2.495 3.956 1.00 0.00 C ATOM 541 CG TRP A 34 -6.170 2.448 5.355 1.00 0.00 C ATOM 542 CD1 TRP A 34 -7.045 3.294 5.946 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.892 1.436 6.348 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.263 2.909 7.253 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.540 1.785 7.565 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.146 0.250 6.320 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.393 1.024 8.729 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.009 -0.532 7.472 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.614 -0.141 8.678 1.00 0.00 C ATOM 0 H TRP A 34 -6.364 4.841 2.690 1.00 0.00 H new ATOM 0 HA TRP A 34 -4.141 3.910 4.452 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.472 2.410 3.259 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.997 1.629 3.792 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.505 4.145 5.466 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.881 3.396 7.902 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.673 -0.063 5.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.870 1.328 9.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.433 -1.445 7.434 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.479 -0.739 9.567 1.00 0.00 H new ATOM 560 N LYS A 35 -3.029 2.799 2.280 1.00 0.00 N ATOM 561 CA LYS A 35 -2.169 2.628 1.107 1.00 0.00 C ATOM 562 C LYS A 35 -1.918 1.131 0.895 1.00 0.00 C ATOM 563 O LYS A 35 -2.659 0.296 1.430 1.00 0.00 O ATOM 564 CB LYS A 35 -0.864 3.405 1.335 1.00 0.00 C ATOM 565 CG LYS A 35 -0.109 2.840 2.533 1.00 0.00 C ATOM 566 CD LYS A 35 1.306 3.363 2.500 1.00 0.00 C ATOM 567 CE LYS A 35 2.023 2.719 3.665 1.00 0.00 C ATOM 568 NZ LYS A 35 3.461 2.956 3.501 1.00 0.00 N ATOM 0 H LYS A 35 -2.794 2.174 3.051 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.642 3.021 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.239 3.348 0.444 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.086 4.459 1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.599 3.133 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.111 1.750 2.502 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.792 3.111 1.557 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.321 4.449 2.586 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.673 3.140 4.607 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.814 1.650 3.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.945 2.051 3.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.618 3.588 2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.840 3.398 4.363 1.00 0.00 H new ATOM 582 N CYS A 36 -0.886 0.791 0.116 1.00 0.00 N ATOM 583 CA CYS A 36 -0.458 -0.576 -0.092 1.00 0.00 C ATOM 584 C CYS A 36 1.064 -0.669 -0.006 1.00 0.00 C ATOM 585 O CYS A 36 1.769 0.322 -0.192 1.00 0.00 O ATOM 586 CB CYS A 36 -1.005 -1.043 -1.441 1.00 0.00 C ATOM 587 SG CYS A 36 -2.342 -2.219 -1.263 1.00 0.00 S ATOM 0 H CYS A 36 -0.324 1.475 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.848 -1.234 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.356 -0.180 -2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.200 -1.497 -2.019 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.228 -2.013 -2.192 1.00 0.00 H new ATOM 592 N CYS A 37 1.535 -1.864 0.325 1.00 0.00 N ATOM 593 CA CYS A 37 2.922 -2.271 0.523 1.00 0.00 C ATOM 594 C CYS A 37 2.967 -3.730 0.028 1.00 0.00 C ATOM 595 O CYS A 37 2.015 -4.452 0.361 1.00 0.00 O ATOM 596 CB CYS A 37 3.220 -2.253 2.019 1.00 0.00 C ATOM 597 SG CYS A 37 2.554 -0.813 2.919 1.00 0.00 S ATOM 0 H CYS A 37 0.898 -2.646 0.476 1.00 0.00 H new ATOM 0 HA CYS A 37 3.635 -1.627 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.815 -3.161 2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.300 -2.283 2.160 1.00 0.00 H new ATOM 0 HG CYS A 37 3.495 0.069 3.083 1.00 0.00 H new ATOM 602 N LYS A 38 3.993 -4.202 -0.699 1.00 0.00 N ATOM 603 CA LYS A 38 4.069 -5.494 -1.440 1.00 0.00 C ATOM 604 C LYS A 38 4.025 -6.789 -0.620 1.00 0.00 C ATOM 605 O LYS A 38 4.388 -7.863 -1.096 1.00 0.00 O ATOM 606 CB LYS A 38 5.304 -5.493 -2.354 1.00 0.00 C ATOM 607 CG LYS A 38 4.948 -4.700 -3.608 1.00 0.00 C ATOM 608 CD LYS A 38 5.934 -4.935 -4.769 1.00 0.00 C ATOM 609 CE LYS A 38 5.794 -6.357 -5.344 1.00 0.00 C ATOM 610 NZ LYS A 38 6.921 -6.738 -6.218 1.00 0.00 N ATOM 0 H LYS A 38 4.854 -3.664 -0.798 1.00 0.00 H new ATOM 0 HA LYS A 38 3.136 -5.523 -2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.157 -5.043 -1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.589 -6.512 -2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.943 -4.973 -3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.927 -3.637 -3.366 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.753 -4.203 -5.556 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.955 -4.781 -4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.721 -7.070 -4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.864 -6.425 -5.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.772 -7.703 -6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.978 -6.077 -7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.808 -6.702 -5.676 1.00 0.00 H new