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 35 LYS NZ :NH3+ -142:sc= -0.123 (180deg=-3.75!) USER MOD Set 1.2: A 37 CYS SG : rot -33:sc= -0.311 USER MOD Set 2.1: A 3 GLN : amide:sc= -0.556 K(o=-0.53,f=-3.7!) USER MOD Set 2.2: A 6 LYS NZ :NH3+ -138:sc= 0.0218 (180deg=0) USER MOD Set 3.1: A 4 CYS SG : rot -57:sc= 0.0835! USER MOD Set 3.2: A 11 CYS SG : rot 21:sc= 0.194 USER MOD Set 3.3: A 30 CYS SG : rot 180:sc= -0.987 USER MOD Set 3.4: A 36 CYS SG : rot 115:sc= -0.079! USER MOD Single : A 1 TYR N :NH3+ -148:sc= 1.68 (180deg=-0.68!) 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 : no HD1:sc= -0.563 X(o=-0.56,f=-0.17) USER MOD Single : A 7 LYS NZ :NH3+ -176:sc= -0.357 (180deg=-0.396) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 CYS SG : rot 70:sc= -2.6 USER MOD Single : A 22 SER OG : rot 180:sc= 0.00107 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 1.19 (180deg=0.939) USER MOD Single : A 28 MET CE :methyl 173:sc= -0.0423 (180deg=-0.166) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.589 -5.567 -4.449 1.00 0.00 N ATOM 2 CA TYR A 1 -8.250 -6.167 -4.319 1.00 0.00 C ATOM 3 C TYR A 1 -7.419 -5.911 -5.578 1.00 0.00 C ATOM 4 O TYR A 1 -6.366 -5.288 -5.467 1.00 0.00 O ATOM 5 CB TYR A 1 -8.334 -7.655 -3.928 1.00 0.00 C ATOM 6 CG TYR A 1 -9.121 -8.494 -4.915 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.530 -8.460 -4.912 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.443 -9.236 -5.901 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.253 -9.101 -5.929 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.165 -9.877 -6.924 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.576 -9.793 -6.956 1.00 0.00 C ATOM 12 OH TYR A 1 -11.273 -10.317 -7.998 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.924 -5.260 -3.514 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.541 -4.746 -5.086 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.248 -6.270 -4.839 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.725 -5.679 -3.498 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.325 -8.058 -3.844 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.794 -7.739 -2.943 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.054 -7.939 -4.125 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.366 -9.313 -5.872 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.332 -9.065 -5.926 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.641 -10.434 -7.686 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.654 -10.759 -8.616 1.00 0.00 H new ATOM 22 N LYS A 2 -7.868 -6.368 -6.764 1.00 0.00 N ATOM 23 CA LYS A 2 -7.138 -6.428 -8.040 1.00 0.00 C ATOM 24 C LYS A 2 -6.005 -5.411 -8.172 1.00 0.00 C ATOM 25 O LYS A 2 -4.849 -5.800 -8.108 1.00 0.00 O ATOM 26 CB LYS A 2 -8.115 -6.319 -9.218 1.00 0.00 C ATOM 27 CG LYS A 2 -9.010 -7.559 -9.358 1.00 0.00 C ATOM 28 CD LYS A 2 -9.872 -7.518 -10.625 1.00 0.00 C ATOM 29 CE LYS A 2 -9.040 -7.777 -11.884 1.00 0.00 C ATOM 30 NZ LYS A 2 -9.741 -7.346 -13.111 1.00 0.00 N ATOM 0 H LYS A 2 -8.817 -6.730 -6.859 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.648 -7.401 -8.056 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.741 -5.436 -9.086 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.552 -6.175 -10.140 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.387 -8.453 -9.375 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.657 -7.637 -8.484 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.663 -8.264 -10.551 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.358 -6.545 -10.703 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.090 -7.249 -11.805 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.809 -8.840 -11.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.142 -7.540 -13.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.636 -7.868 -13.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.939 -6.326 -13.058 1.00 0.00 H new ATOM 44 N GLN A 3 -6.293 -4.117 -8.321 1.00 0.00 N ATOM 45 CA GLN A 3 -5.310 -3.101 -8.698 1.00 0.00 C ATOM 46 C GLN A 3 -4.130 -3.000 -7.723 1.00 0.00 C ATOM 47 O GLN A 3 -3.024 -2.647 -8.121 1.00 0.00 O ATOM 48 CB GLN A 3 -6.042 -1.746 -8.743 1.00 0.00 C ATOM 49 CG GLN A 3 -5.451 -0.767 -9.774 1.00 0.00 C ATOM 50 CD GLN A 3 -5.936 -1.081 -11.193 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.862 -2.208 -11.669 1.00 0.00 O ATOM 52 NE2 GLN A 3 -6.441 -0.100 -11.924 1.00 0.00 N ATOM 0 H GLN A 3 -7.230 -3.740 -8.181 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.888 -3.381 -9.663 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.093 -1.917 -8.976 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.005 -1.288 -7.755 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.731 0.253 -9.510 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.363 -0.817 -9.742 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.507 0.842 -11.538 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.764 -0.286 -12.874 1.00 0.00 H new ATOM 61 N CYS A 4 -4.369 -3.266 -6.438 1.00 0.00 N ATOM 62 CA CYS A 4 -3.353 -3.310 -5.393 1.00 0.00 C ATOM 63 C CYS A 4 -2.439 -4.520 -5.645 1.00 0.00 C ATOM 64 O CYS A 4 -1.223 -4.372 -5.807 1.00 0.00 O ATOM 65 CB CYS A 4 -4.087 -3.384 -4.044 1.00 0.00 C ATOM 66 SG CYS A 4 -4.403 -1.862 -3.120 1.00 0.00 S ATOM 0 H CYS A 4 -5.307 -3.463 -6.088 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.716 -2.425 -5.389 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.049 -3.865 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.514 -4.047 -3.396 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.277 -1.256 -2.885 1.00 0.00 H new ATOM 71 N HIS A 5 -3.038 -5.709 -5.746 1.00 0.00 N ATOM 72 CA HIS A 5 -2.343 -6.981 -5.925 1.00 0.00 C ATOM 73 C HIS A 5 -1.702 -7.058 -7.317 1.00 0.00 C ATOM 74 O HIS A 5 -0.729 -7.784 -7.514 1.00 0.00 O ATOM 75 CB HIS A 5 -3.319 -8.150 -5.700 1.00 0.00 C ATOM 76 CG HIS A 5 -3.929 -8.257 -4.313 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.138 -9.426 -3.609 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.444 -7.239 -3.550 1.00 0.00 C ATOM 79 CE1 HIS A 5 -4.777 -9.109 -2.470 1.00 0.00 C ATOM 80 NE2 HIS A 5 -4.986 -7.785 -2.389 1.00 0.00 N ATOM 0 H HIS A 5 -4.052 -5.814 -5.704 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.544 -7.052 -5.188 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.129 -8.065 -6.425 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.794 -9.081 -5.916 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.431 -6.190 -3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.082 -9.824 -1.720 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.448 -7.282 -1.631 1.00 0.00 H new ATOM 88 N LYS A 6 -2.148 -6.232 -8.267 1.00 0.00 N ATOM 89 CA LYS A 6 -1.523 -6.028 -9.567 1.00 0.00 C ATOM 90 C LYS A 6 -0.068 -5.602 -9.421 1.00 0.00 C ATOM 91 O LYS A 6 0.745 -5.973 -10.264 1.00 0.00 O ATOM 92 CB LYS A 6 -2.323 -4.994 -10.372 1.00 0.00 C ATOM 93 CG LYS A 6 -2.096 -5.145 -11.882 1.00 0.00 C ATOM 94 CD LYS A 6 -3.321 -4.836 -12.757 1.00 0.00 C ATOM 95 CE LYS A 6 -3.392 -3.352 -13.133 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.350 -3.110 -14.233 1.00 0.00 N ATOM 0 H LYS A 6 -2.988 -5.667 -8.142 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.529 -6.975 -10.107 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.385 -5.105 -10.152 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.036 -3.990 -10.060 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.280 -4.486 -12.179 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.771 -6.165 -12.085 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.281 -5.439 -13.664 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.229 -5.120 -12.225 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.686 -2.769 -12.260 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.402 -3.004 -13.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.942 -2.429 -14.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.548 -4.005 -14.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.235 -2.725 -13.845 1.00 0.00 H new ATOM 110 N LYS A 7 0.278 -4.865 -8.356 1.00 0.00 N ATOM 111 CA LYS A 7 1.665 -4.550 -8.043 1.00 0.00 C ATOM 112 C LYS A 7 2.199 -5.385 -6.875 1.00 0.00 C ATOM 113 O LYS A 7 3.241 -5.045 -6.323 1.00 0.00 O ATOM 114 CB LYS A 7 1.859 -3.041 -7.808 1.00 0.00 C ATOM 115 CG LYS A 7 3.063 -2.565 -8.655 1.00 0.00 C ATOM 116 CD LYS A 7 3.881 -1.390 -8.138 1.00 0.00 C ATOM 117 CE LYS A 7 3.369 0.004 -8.493 1.00 0.00 C ATOM 118 NZ LYS A 7 4.481 0.983 -8.567 1.00 0.00 N ATOM 0 H LYS A 7 -0.396 -4.476 -7.696 1.00 0.00 H new ATOM 0 HA LYS A 7 2.260 -4.822 -8.915 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.958 -2.495 -8.089 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.036 -2.842 -6.751 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.738 -3.412 -8.781 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.691 -2.303 -9.646 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.939 -1.466 -7.052 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.897 -1.488 -8.519 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.847 -0.030 -9.449 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.644 0.329 -7.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.096 1.933 -8.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.004 0.982 -7.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.123 0.721 -9.342 1.00 0.00 H new ATOM 132 N GLY A 8 1.484 -6.419 -6.438 1.00 0.00 N ATOM 133 CA GLY A 8 1.835 -7.265 -5.306 1.00 0.00 C ATOM 134 C GLY A 8 1.482 -6.665 -3.948 1.00 0.00 C ATOM 135 O GLY A 8 1.770 -7.290 -2.922 1.00 0.00 O ATOM 0 H GLY A 8 0.610 -6.699 -6.882 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.327 -8.224 -5.411 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.906 -7.467 -5.335 1.00 0.00 H new ATOM 139 N GLY A 9 0.896 -5.463 -3.898 1.00 0.00 N ATOM 140 CA GLY A 9 0.556 -4.851 -2.623 1.00 0.00 C ATOM 141 C GLY A 9 -0.794 -5.328 -2.108 1.00 0.00 C ATOM 142 O GLY A 9 -1.694 -5.632 -2.884 1.00 0.00 O ATOM 0 H GLY A 9 0.653 -4.907 -4.718 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.328 -5.086 -1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.540 -3.767 -2.733 1.00 0.00 H new ATOM 146 N HIS A 10 -0.917 -5.354 -0.781 1.00 0.00 N ATOM 147 CA HIS A 10 -2.143 -5.677 -0.062 1.00 0.00 C ATOM 148 C HIS A 10 -2.983 -4.400 0.081 1.00 0.00 C ATOM 149 O HIS A 10 -3.823 -4.159 -0.778 1.00 0.00 O ATOM 150 CB HIS A 10 -1.784 -6.354 1.271 1.00 0.00 C ATOM 151 CG HIS A 10 -2.022 -7.841 1.283 1.00 0.00 C ATOM 152 ND1 HIS A 10 -1.463 -8.794 0.455 1.00 0.00 N ATOM 153 CD2 HIS A 10 -2.831 -8.486 2.176 1.00 0.00 C ATOM 154 CE1 HIS A 10 -1.922 -9.990 0.861 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.719 -9.858 1.936 1.00 0.00 N ATOM 0 H HIS A 10 -0.137 -5.143 -0.158 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.759 -6.393 -0.607 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.734 -6.162 1.494 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.368 -5.896 2.069 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.446 -8.019 2.931 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.683 -10.931 0.388 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.155 -10.610 2.470 1.00 0.00 H new ATOM 163 N CYS A 11 -2.731 -3.590 1.124 1.00 0.00 N ATOM 164 CA CYS A 11 -3.443 -2.406 1.634 1.00 0.00 C ATOM 165 C CYS A 11 -3.078 -2.336 3.121 1.00 0.00 C ATOM 166 O CYS A 11 -3.372 -3.300 3.816 1.00 0.00 O ATOM 167 CB CYS A 11 -4.979 -2.522 1.543 1.00 0.00 C ATOM 168 SG CYS A 11 -5.774 -2.070 -0.022 1.00 0.00 S ATOM 0 H CYS A 11 -1.914 -3.777 1.706 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.157 -1.535 1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.250 -3.553 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.408 -1.899 2.328 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.902 -2.130 -0.985 1.00 0.00 H new ATOM 173 N PHE A 12 -2.462 -1.264 3.628 1.00 0.00 N ATOM 174 CA PHE A 12 -2.123 -1.106 5.051 1.00 0.00 C ATOM 175 C PHE A 12 -2.264 0.382 5.452 1.00 0.00 C ATOM 176 O PHE A 12 -2.121 1.242 4.571 1.00 0.00 O ATOM 177 CB PHE A 12 -0.692 -1.607 5.305 1.00 0.00 C ATOM 178 CG PHE A 12 -0.376 -3.007 4.866 1.00 0.00 C ATOM 179 CD1 PHE A 12 -1.017 -4.075 5.494 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.572 -3.237 3.859 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.812 -5.375 5.025 1.00 0.00 C ATOM 182 CE2 PHE A 12 0.781 -4.539 3.373 1.00 0.00 C ATOM 183 CZ PHE A 12 0.086 -5.614 3.966 1.00 0.00 C ATOM 0 H PHE A 12 -2.179 -0.468 3.056 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.806 -1.698 5.660 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.001 -0.930 4.803 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.491 -1.533 6.374 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.668 -3.898 6.338 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.142 -2.413 3.456 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.344 -6.200 5.476 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.465 -4.714 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.242 -6.621 3.608 1.00 0.00 H new ATOM 193 N PRO A 13 -2.451 0.751 6.734 1.00 0.00 N ATOM 194 CA PRO A 13 -2.588 2.148 7.136 1.00 0.00 C ATOM 195 C PRO A 13 -1.298 2.906 6.873 1.00 0.00 C ATOM 196 O PRO A 13 -0.224 2.311 6.920 1.00 0.00 O ATOM 197 CB PRO A 13 -2.969 2.134 8.606 1.00 0.00 C ATOM 198 CG PRO A 13 -2.538 0.779 9.144 1.00 0.00 C ATOM 199 CD PRO A 13 -2.451 -0.112 7.904 1.00 0.00 C ATOM 0 HA PRO A 13 -3.355 2.666 6.560 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.473 2.942 9.144 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.042 2.279 8.731 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.578 0.842 9.656 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.258 0.390 9.863 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.545 -0.717 7.932 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.294 -0.802 7.870 1.00 0.00 H new ATOM 207 N LYS A 14 -1.374 4.209 6.585 1.00 0.00 N ATOM 208 CA LYS A 14 -0.186 5.048 6.404 1.00 0.00 C ATOM 209 C LYS A 14 0.713 4.926 7.621 1.00 0.00 C ATOM 210 O LYS A 14 1.908 4.725 7.432 1.00 0.00 O ATOM 211 CB LYS A 14 -0.603 6.492 6.073 1.00 0.00 C ATOM 212 CG LYS A 14 0.497 7.564 6.198 1.00 0.00 C ATOM 213 CD LYS A 14 0.935 8.257 4.901 1.00 0.00 C ATOM 214 CE LYS A 14 1.811 7.390 3.991 1.00 0.00 C ATOM 215 NZ LYS A 14 2.424 8.200 2.917 1.00 0.00 N ATOM 0 H LYS A 14 -2.256 4.709 6.471 1.00 0.00 H new ATOM 0 HA LYS A 14 0.401 4.706 5.552 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.987 6.512 5.053 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.428 6.769 6.729 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.149 8.329 6.892 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.374 7.100 6.649 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.047 8.563 4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.481 9.166 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.592 6.911 4.581 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.210 6.594 3.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.012 7.590 2.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.676 8.637 2.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.016 8.944 3.338 1.00 0.00 H new ATOM 229 N GLU A 15 0.123 4.914 8.813 1.00 0.00 N ATOM 230 CA GLU A 15 0.879 4.840 10.066 1.00 0.00 C ATOM 231 C GLU A 15 1.807 3.630 10.143 1.00 0.00 C ATOM 232 O GLU A 15 2.828 3.705 10.818 1.00 0.00 O ATOM 233 CB GLU A 15 -0.041 4.875 11.289 1.00 0.00 C ATOM 234 CG GLU A 15 -1.192 3.886 11.152 1.00 0.00 C ATOM 235 CD GLU A 15 -1.829 3.449 12.465 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.511 4.283 13.103 1.00 0.00 O ATOM 237 OE2 GLU A 15 -1.746 2.256 12.822 1.00 0.00 O ATOM 0 H GLU A 15 -0.888 4.955 8.941 1.00 0.00 H new ATOM 0 HA GLU A 15 1.509 5.730 10.073 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.535 4.643 12.185 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.439 5.882 11.418 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.962 4.334 10.524 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.829 3.001 10.630 1.00 0.00 H new ATOM 244 N LYS A 16 1.485 2.535 9.446 1.00 0.00 N ATOM 245 CA LYS A 16 2.289 1.328 9.468 1.00 0.00 C ATOM 246 C LYS A 16 3.703 1.581 8.960 1.00 0.00 C ATOM 247 O LYS A 16 4.635 1.016 9.520 1.00 0.00 O ATOM 248 CB LYS A 16 1.509 0.210 8.735 1.00 0.00 C ATOM 249 CG LYS A 16 1.753 0.106 7.229 1.00 0.00 C ATOM 250 CD LYS A 16 2.848 -0.895 6.875 1.00 0.00 C ATOM 251 CE LYS A 16 2.535 -2.360 6.574 1.00 0.00 C ATOM 252 NZ LYS A 16 2.085 -3.133 7.754 1.00 0.00 N ATOM 0 H LYS A 16 0.657 2.470 8.853 1.00 0.00 H new ATOM 0 HA LYS A 16 2.451 0.985 10.490 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.765 -0.746 9.192 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.443 0.367 8.901 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.826 -0.186 6.735 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.025 1.088 6.841 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.367 -0.498 6.003 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.560 -0.888 7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.763 -2.406 5.806 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.425 -2.834 6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.892 -4.115 7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.828 -3.121 8.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.218 -2.706 8.138 1.00 0.00 H new ATOM 266 N ILE A 17 3.812 2.431 7.931 1.00 0.00 N ATOM 267 CA ILE A 17 4.984 2.729 7.120 1.00 0.00 C ATOM 268 C ILE A 17 5.694 1.442 6.633 1.00 0.00 C ATOM 269 O ILE A 17 5.435 0.333 7.081 1.00 0.00 O ATOM 270 CB ILE A 17 5.820 3.758 7.915 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.439 5.195 7.469 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.342 3.596 7.771 1.00 0.00 C ATOM 273 CD1 ILE A 17 4.814 5.990 8.611 1.00 0.00 C ATOM 0 H ILE A 17 3.005 2.973 7.623 1.00 0.00 H new ATOM 0 HA ILE A 17 4.739 3.196 6.166 1.00 0.00 H new ATOM 0 HB ILE A 17 5.581 3.577 8.963 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.328 5.712 7.109 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.739 5.144 6.635 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.847 4.360 8.362 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.638 2.608 8.125 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.622 3.705 6.723 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.560 6.991 8.261 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.911 5.485 8.954 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.524 6.063 9.435 1.00 0.00 H new ATOM 285 N CYS A 18 6.396 1.515 5.510 1.00 0.00 N ATOM 286 CA CYS A 18 6.271 0.440 4.522 1.00 0.00 C ATOM 287 C CYS A 18 7.501 0.309 3.637 1.00 0.00 C ATOM 288 O CYS A 18 7.396 -0.024 2.454 1.00 0.00 O ATOM 289 CB CYS A 18 5.047 0.809 3.696 1.00 0.00 C ATOM 290 SG CYS A 18 4.876 2.582 3.336 1.00 0.00 S ATOM 0 H CYS A 18 7.034 2.271 5.262 1.00 0.00 H new ATOM 0 HA CYS A 18 6.173 -0.529 5.012 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.084 0.263 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.155 0.472 4.224 1.00 0.00 H new ATOM 0 HG CYS A 18 5.800 2.946 2.497 1.00 0.00 H new ATOM 295 N LEU A 19 8.651 0.591 4.226 1.00 0.00 N ATOM 296 CA LEU A 19 9.890 0.841 3.501 1.00 0.00 C ATOM 297 C LEU A 19 10.461 -0.447 2.887 1.00 0.00 C ATOM 298 O LEU A 19 10.235 -1.541 3.415 1.00 0.00 O ATOM 299 CB LEU A 19 10.897 1.506 4.461 1.00 0.00 C ATOM 300 CG LEU A 19 11.174 2.995 4.198 1.00 0.00 C ATOM 301 CD1 LEU A 19 9.906 3.850 4.071 1.00 0.00 C ATOM 302 CD2 LEU A 19 12.052 3.511 5.330 1.00 0.00 C ATOM 0 H LEU A 19 8.754 0.654 5.239 1.00 0.00 H new ATOM 0 HA LEU A 19 9.688 1.511 2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.527 1.397 5.481 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.840 0.963 4.404 1.00 0.00 H new ATOM 0 HG LEU A 19 11.673 3.079 3.233 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.184 4.888 3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.301 3.483 3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.331 3.787 4.995 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.267 4.568 5.171 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.532 3.385 6.280 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.986 2.950 5.350 1.00 0.00 H new ATOM 314 N PRO A 20 11.260 -0.318 1.813 1.00 0.00 N ATOM 315 CA PRO A 20 11.481 0.923 1.090 1.00 0.00 C ATOM 316 C PRO A 20 10.247 1.353 0.275 1.00 0.00 C ATOM 317 O PRO A 20 9.414 0.517 -0.094 1.00 0.00 O ATOM 318 CB PRO A 20 12.664 0.675 0.177 1.00 0.00 C ATOM 319 CG PRO A 20 12.589 -0.820 -0.090 1.00 0.00 C ATOM 320 CD PRO A 20 12.044 -1.383 1.226 1.00 0.00 C ATOM 0 HA PRO A 20 11.671 1.737 1.789 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.590 1.253 -0.744 1.00 0.00 H new ATOM 0 HB3 PRO A 20 13.605 0.953 0.652 1.00 0.00 H new ATOM 0 HG2 PRO A 20 11.931 -1.047 -0.928 1.00 0.00 H new ATOM 0 HG3 PRO A 20 13.567 -1.236 -0.331 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.432 -2.268 1.050 1.00 0.00 H new ATOM 0 HD3 PRO A 20 12.855 -1.683 1.889 1.00 0.00 H new ATOM 328 N PRO A 21 10.149 2.650 -0.071 1.00 0.00 N ATOM 329 CA PRO A 21 9.032 3.191 -0.839 1.00 0.00 C ATOM 330 C PRO A 21 8.852 2.510 -2.206 1.00 0.00 C ATOM 331 O PRO A 21 7.770 2.548 -2.791 1.00 0.00 O ATOM 332 CB PRO A 21 9.316 4.686 -1.022 1.00 0.00 C ATOM 333 CG PRO A 21 10.508 5.013 -0.128 1.00 0.00 C ATOM 334 CD PRO A 21 11.141 3.672 0.222 1.00 0.00 C ATOM 0 HA PRO A 21 8.102 3.010 -0.301 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.539 4.914 -2.064 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.447 5.283 -0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.219 5.659 -0.644 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.190 5.542 0.770 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.048 3.509 -0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.428 3.642 1.273 1.00 0.00 H new ATOM 342 N SER A 22 9.885 1.830 -2.702 1.00 0.00 N ATOM 343 CA SER A 22 9.868 1.072 -3.940 1.00 0.00 C ATOM 344 C SER A 22 8.786 -0.019 -3.955 1.00 0.00 C ATOM 345 O SER A 22 8.350 -0.415 -5.041 1.00 0.00 O ATOM 346 CB SER A 22 11.285 0.541 -4.181 1.00 0.00 C ATOM 347 OG SER A 22 12.162 1.657 -4.148 1.00 0.00 O ATOM 0 H SER A 22 10.788 1.794 -2.230 1.00 0.00 H new ATOM 0 HA SER A 22 9.587 1.719 -4.771 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.559 -0.186 -3.417 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.347 0.031 -5.143 1.00 0.00 H new ATOM 0 HG SER A 22 13.082 1.355 -4.297 1.00 0.00 H new ATOM 353 N SER A 23 8.258 -0.435 -2.802 1.00 0.00 N ATOM 354 CA SER A 23 7.058 -1.265 -2.728 1.00 0.00 C ATOM 355 C SER A 23 5.829 -0.520 -2.271 1.00 0.00 C ATOM 356 O SER A 23 4.745 -1.061 -2.485 1.00 0.00 O ATOM 357 CB SER A 23 7.272 -2.366 -1.705 1.00 0.00 C ATOM 358 OG SER A 23 8.403 -3.168 -2.024 1.00 0.00 O ATOM 0 H SER A 23 8.654 -0.204 -1.891 1.00 0.00 H new ATOM 0 HA SER A 23 6.897 -1.633 -3.741 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.406 -1.924 -0.718 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.383 -2.994 -1.655 1.00 0.00 H new ATOM 0 HG SER A 23 8.512 -3.865 -1.344 1.00 0.00 H new ATOM 364 N ASP A 24 5.962 0.659 -1.661 1.00 0.00 N ATOM 365 CA ASP A 24 4.794 1.434 -1.286 1.00 0.00 C ATOM 366 C ASP A 24 4.609 2.555 -2.291 1.00 0.00 C ATOM 367 O ASP A 24 5.004 3.701 -2.071 1.00 0.00 O ATOM 368 CB ASP A 24 4.812 1.979 0.133 1.00 0.00 C ATOM 369 CG ASP A 24 3.493 2.730 0.395 1.00 0.00 C ATOM 370 OD1 ASP A 24 2.419 2.100 0.308 1.00 0.00 O ATOM 371 OD2 ASP A 24 3.539 3.932 0.756 1.00 0.00 O ATOM 0 H ASP A 24 6.856 1.087 -1.422 1.00 0.00 H new ATOM 0 HA ASP A 24 3.947 0.748 -1.301 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.931 1.165 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.661 2.649 0.269 1.00 0.00 H new ATOM 376 N PHE A 25 4.082 2.192 -3.452 1.00 0.00 N ATOM 377 CA PHE A 25 3.811 3.117 -4.553 1.00 0.00 C ATOM 378 C PHE A 25 3.038 4.345 -4.068 1.00 0.00 C ATOM 379 O PHE A 25 3.494 5.465 -4.273 1.00 0.00 O ATOM 380 CB PHE A 25 3.042 2.419 -5.687 1.00 0.00 C ATOM 381 CG PHE A 25 2.401 1.096 -5.316 1.00 0.00 C ATOM 382 CD1 PHE A 25 3.173 -0.074 -5.192 1.00 0.00 C ATOM 383 CD2 PHE A 25 1.030 1.059 -5.016 1.00 0.00 C ATOM 384 CE1 PHE A 25 2.591 -1.276 -4.766 1.00 0.00 C ATOM 385 CE2 PHE A 25 0.442 -0.154 -4.635 1.00 0.00 C ATOM 386 CZ PHE A 25 1.211 -1.325 -4.522 1.00 0.00 C ATOM 0 H PHE A 25 3.824 1.228 -3.663 1.00 0.00 H new ATOM 0 HA PHE A 25 4.773 3.450 -4.942 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.264 3.093 -6.045 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.726 2.252 -6.519 1.00 0.00 H new ATOM 0 HD1 PHE A 25 4.227 -0.046 -5.428 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.434 1.958 -5.078 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.200 -2.157 -4.627 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.617 -0.190 -4.425 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.741 -2.258 -4.249 1.00 0.00 H new ATOM 396 N GLY A 26 1.875 4.144 -3.452 1.00 0.00 N ATOM 397 CA GLY A 26 1.006 5.201 -2.985 1.00 0.00 C ATOM 398 C GLY A 26 -0.254 4.516 -2.503 1.00 0.00 C ATOM 399 O GLY A 26 -0.269 3.931 -1.422 1.00 0.00 O ATOM 0 H GLY A 26 1.508 3.211 -3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.476 5.767 -2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.785 5.908 -3.785 1.00 0.00 H new ATOM 403 N LYS A 27 -1.301 4.479 -3.323 1.00 0.00 N ATOM 404 CA LYS A 27 -2.446 3.605 -3.081 1.00 0.00 C ATOM 405 C LYS A 27 -3.043 3.196 -4.422 1.00 0.00 C ATOM 406 O LYS A 27 -2.703 3.775 -5.451 1.00 0.00 O ATOM 407 CB LYS A 27 -3.396 4.243 -2.039 1.00 0.00 C ATOM 408 CG LYS A 27 -4.438 5.255 -2.542 1.00 0.00 C ATOM 409 CD LYS A 27 -5.691 4.665 -3.213 1.00 0.00 C ATOM 410 CE LYS A 27 -6.932 5.534 -2.922 1.00 0.00 C ATOM 411 NZ LYS A 27 -8.139 5.090 -3.653 1.00 0.00 N ATOM 0 H LYS A 27 -1.380 5.048 -4.166 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.165 2.664 -2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.929 3.437 -1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.783 4.740 -1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.757 5.866 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.951 5.923 -3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.534 4.597 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.859 3.651 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.137 5.517 -1.852 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.714 6.568 -3.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.888 5.804 -3.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.910 4.969 -4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.468 4.185 -3.262 1.00 0.00 H new ATOM 425 N MET A 28 -3.857 2.143 -4.422 1.00 0.00 N ATOM 426 CA MET A 28 -4.371 1.476 -5.600 1.00 0.00 C ATOM 427 C MET A 28 -5.869 1.231 -5.368 1.00 0.00 C ATOM 428 O MET A 28 -6.683 2.128 -5.568 1.00 0.00 O ATOM 429 CB MET A 28 -3.566 0.189 -5.840 1.00 0.00 C ATOM 430 CG MET A 28 -2.167 0.409 -6.403 1.00 0.00 C ATOM 431 SD MET A 28 -1.979 0.706 -8.170 1.00 0.00 S ATOM 432 CE MET A 28 -0.176 0.964 -8.189 1.00 0.00 C ATOM 0 H MET A 28 -4.188 1.717 -3.556 1.00 0.00 H new ATOM 0 HA MET A 28 -4.263 2.076 -6.504 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.483 -0.352 -4.898 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.123 -0.449 -6.526 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.729 1.258 -5.877 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.568 -0.466 -6.150 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.169 1.043 -9.220 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.066 1.882 -7.654 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.317 0.121 -7.704 1.00 0.00 H new ATOM 442 N ASP A 29 -6.238 0.042 -4.880 1.00 0.00 N ATOM 443 CA ASP A 29 -7.603 -0.346 -4.501 1.00 0.00 C ATOM 444 C ASP A 29 -8.033 0.314 -3.185 1.00 0.00 C ATOM 445 O ASP A 29 -9.219 0.598 -3.023 1.00 0.00 O ATOM 446 CB ASP A 29 -7.667 -1.876 -4.379 1.00 0.00 C ATOM 447 CG ASP A 29 -9.063 -2.416 -4.089 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.765 -2.801 -5.054 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.384 -2.657 -2.907 1.00 0.00 O ATOM 0 H ASP A 29 -5.565 -0.710 -4.731 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.293 -0.004 -5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.302 -2.320 -5.305 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.992 -2.196 -3.585 1.00 0.00 H new ATOM 454 N CYS A 30 -7.065 0.588 -2.295 1.00 0.00 N ATOM 455 CA CYS A 30 -7.213 1.128 -0.936 1.00 0.00 C ATOM 456 C CYS A 30 -8.032 2.418 -0.878 1.00 0.00 C ATOM 457 O CYS A 30 -8.263 3.056 -1.901 1.00 0.00 O ATOM 458 CB CYS A 30 -5.821 1.428 -0.352 1.00 0.00 C ATOM 459 SG CYS A 30 -5.595 1.033 1.396 1.00 0.00 S ATOM 0 H CYS A 30 -6.085 0.425 -2.526 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.744 0.369 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.080 0.874 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.609 2.488 -0.495 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.382 1.332 1.755 1.00 0.00 H new ATOM 464 N ARG A 31 -8.364 2.879 0.328 1.00 0.00 N ATOM 465 CA ARG A 31 -8.947 4.163 0.600 1.00 0.00 C ATOM 466 C ARG A 31 -7.947 5.301 0.551 1.00 0.00 C ATOM 467 O ARG A 31 -6.736 5.098 0.607 1.00 0.00 O ATOM 468 CB ARG A 31 -9.633 4.113 1.953 1.00 0.00 C ATOM 469 CG ARG A 31 -8.794 3.572 3.098 1.00 0.00 C ATOM 470 CD ARG A 31 -9.561 3.420 4.408 1.00 0.00 C ATOM 471 NE ARG A 31 -9.926 4.733 4.966 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.031 5.017 6.268 1.00 0.00 C ATOM 473 NH1 ARG A 31 -10.087 4.057 7.187 1.00 0.00 N ATOM 474 NH2 ARG A 31 -10.046 6.289 6.643 1.00 0.00 N ATOM 0 H ARG A 31 -8.220 2.328 1.174 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.670 4.371 -0.189 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.960 5.120 2.211 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.530 3.500 1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.388 2.602 2.811 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.946 4.237 3.260 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.462 2.830 4.239 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.952 2.872 5.128 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.114 5.487 4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.050 3.078 6.904 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.167 4.300 8.174 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.978 7.028 5.943 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.125 6.528 7.631 1.00 0.00 H new ATOM 488 N TRP A 32 -8.493 6.505 0.527 1.00 0.00 N ATOM 489 CA TRP A 32 -7.784 7.759 0.717 1.00 0.00 C ATOM 490 C TRP A 32 -7.451 7.893 2.203 1.00 0.00 C ATOM 491 O TRP A 32 -8.341 8.112 3.027 1.00 0.00 O ATOM 492 CB TRP A 32 -8.643 8.931 0.234 1.00 0.00 C ATOM 493 CG TRP A 32 -8.082 10.295 0.467 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.849 10.704 0.116 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.718 11.445 1.088 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.684 12.035 0.440 1.00 0.00 N ATOM 497 CE2 TRP A 32 -7.815 12.547 1.034 1.00 0.00 C ATOM 498 CE3 TRP A 32 -9.976 11.669 1.675 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.151 13.815 1.523 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -10.326 12.937 2.163 1.00 0.00 C ATOM 501 CH2 TRP A 32 -9.419 14.012 2.087 1.00 0.00 C ATOM 0 H TRP A 32 -9.491 6.641 0.367 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.863 7.770 0.134 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.819 8.810 -0.835 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.614 8.871 0.726 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.099 10.082 -0.350 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.834 12.570 0.262 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -10.682 10.855 1.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.444 14.629 1.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.301 13.090 2.601 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -9.700 14.985 2.462 1.00 0.00 H new ATOM 512 N ARG A 33 -6.182 7.649 2.540 1.00 0.00 N ATOM 513 CA ARG A 33 -5.458 7.852 3.808 1.00 0.00 C ATOM 514 C ARG A 33 -4.507 6.677 3.943 1.00 0.00 C ATOM 515 O ARG A 33 -3.343 6.844 4.301 1.00 0.00 O ATOM 516 CB ARG A 33 -6.350 8.037 5.059 1.00 0.00 C ATOM 517 CG ARG A 33 -5.609 7.997 6.411 1.00 0.00 C ATOM 518 CD ARG A 33 -4.642 9.161 6.672 1.00 0.00 C ATOM 519 NE ARG A 33 -5.363 10.423 6.910 1.00 0.00 N ATOM 520 CZ ARG A 33 -4.915 11.498 7.571 1.00 0.00 C ATOM 521 NH1 ARG A 33 -3.681 11.559 8.065 1.00 0.00 N ATOM 522 NH2 ARG A 33 -5.728 12.532 7.736 1.00 0.00 N ATOM 0 H ARG A 33 -5.553 7.253 1.842 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.928 8.804 3.763 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.869 8.992 4.976 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.113 7.259 5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.350 7.977 7.210 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.050 7.063 6.471 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.018 8.930 7.535 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.974 9.278 5.818 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.307 10.485 6.530 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.044 10.771 7.945 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.372 12.393 8.563 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.677 12.500 7.362 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.405 13.360 8.237 1.00 0.00 H new ATOM 536 N TRP A 34 -5.048 5.486 3.706 1.00 0.00 N ATOM 537 CA TRP A 34 -4.346 4.222 3.723 1.00 0.00 C ATOM 538 C TRP A 34 -3.553 4.123 2.410 1.00 0.00 C ATOM 539 O TRP A 34 -3.691 4.952 1.507 1.00 0.00 O ATOM 540 CB TRP A 34 -5.363 3.106 4.007 1.00 0.00 C ATOM 541 CG TRP A 34 -6.003 3.193 5.370 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.635 4.250 5.939 1.00 0.00 C ATOM 543 CD2 TRP A 34 -6.063 2.148 6.374 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.039 3.933 7.220 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.720 2.638 7.537 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.598 0.828 6.402 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.916 1.851 8.678 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.777 0.027 7.542 1.00 0.00 C ATOM 549 CH2 TRP A 34 -6.428 0.537 8.682 1.00 0.00 C ATOM 0 H TRP A 34 -6.038 5.379 3.487 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.608 4.125 4.519 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.144 3.138 3.247 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.865 2.141 3.912 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -6.799 5.203 5.458 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.514 4.579 7.850 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.096 0.421 5.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.433 2.249 9.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -5.412 -0.989 7.544 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.551 -0.083 9.558 1.00 0.00 H new ATOM 560 N LYS A 35 -2.642 3.162 2.329 1.00 0.00 N ATOM 561 CA LYS A 35 -1.639 3.068 1.268 1.00 0.00 C ATOM 562 C LYS A 35 -1.320 1.598 1.036 1.00 0.00 C ATOM 563 O LYS A 35 -1.807 0.749 1.784 1.00 0.00 O ATOM 564 CB LYS A 35 -0.390 3.933 1.603 1.00 0.00 C ATOM 565 CG LYS A 35 0.079 3.967 3.072 1.00 0.00 C ATOM 566 CD LYS A 35 1.507 3.436 3.304 1.00 0.00 C ATOM 567 CE LYS A 35 1.619 2.594 4.575 1.00 0.00 C ATOM 568 NZ LYS A 35 0.742 1.422 4.476 1.00 0.00 N ATOM 0 H LYS A 35 -2.576 2.408 3.013 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.026 3.477 0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.440 3.576 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.597 4.957 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.025 4.994 3.433 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.615 3.380 3.674 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.812 2.836 2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.198 4.277 3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.651 2.275 4.721 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.344 3.192 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.311 1.231 5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.007 1.607 3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.299 0.596 4.176 1.00 0.00 H new ATOM 582 N CYS A 36 -0.574 1.255 -0.004 1.00 0.00 N ATOM 583 CA CYS A 36 -0.509 -0.119 -0.488 1.00 0.00 C ATOM 584 C CYS A 36 0.930 -0.523 -0.788 1.00 0.00 C ATOM 585 O CYS A 36 1.587 0.089 -1.623 1.00 0.00 O ATOM 586 CB CYS A 36 -1.365 -0.270 -1.739 1.00 0.00 C ATOM 587 SG CYS A 36 -1.333 -1.977 -2.316 1.00 0.00 S ATOM 0 H CYS A 36 -0.001 1.913 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.893 -0.776 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.391 0.029 -1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.997 0.393 -2.522 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.521 -2.493 -2.210 1.00 0.00 H new ATOM 592 N CYS A 37 1.366 -1.605 -0.135 1.00 0.00 N ATOM 593 CA CYS A 37 2.764 -1.944 0.059 1.00 0.00 C ATOM 594 C CYS A 37 2.884 -3.429 -0.277 1.00 0.00 C ATOM 595 O CYS A 37 1.965 -4.180 0.078 1.00 0.00 O ATOM 596 CB CYS A 37 3.088 -1.776 1.548 1.00 0.00 C ATOM 597 SG CYS A 37 2.406 -0.285 2.320 1.00 0.00 S ATOM 0 H CYS A 37 0.730 -2.284 0.283 1.00 0.00 H new ATOM 0 HA CYS A 37 3.425 -1.326 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.715 -2.648 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.171 -1.766 1.669 1.00 0.00 H new ATOM 0 HG CYS A 37 2.384 0.682 1.452 1.00 0.00 H new ATOM 602 N LYS A 38 3.991 -3.888 -0.879 1.00 0.00 N ATOM 603 CA LYS A 38 4.240 -5.322 -1.114 1.00 0.00 C ATOM 604 C LYS A 38 4.614 -6.047 0.175 1.00 0.00 C ATOM 605 O LYS A 38 5.731 -6.536 0.326 1.00 0.00 O ATOM 606 CB LYS A 38 5.314 -5.578 -2.172 1.00 0.00 C ATOM 607 CG LYS A 38 4.943 -5.003 -3.529 1.00 0.00 C ATOM 608 CD LYS A 38 5.748 -5.747 -4.611 1.00 0.00 C ATOM 609 CE LYS A 38 6.218 -4.854 -5.760 1.00 0.00 C ATOM 610 NZ LYS A 38 6.945 -5.644 -6.775 1.00 0.00 N ATOM 0 H LYS A 38 4.737 -3.280 -1.216 1.00 0.00 H new ATOM 0 HA LYS A 38 3.299 -5.721 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.256 -5.141 -1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.476 -6.652 -2.268 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.874 -5.115 -3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.162 -3.936 -3.561 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.618 -6.212 -4.147 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.135 -6.551 -5.017 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.360 -4.364 -6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.865 -4.067 -5.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.255 -5.018 -7.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.776 -6.091 -6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.317 -6.379 -7.158 1.00 0.00 H new