USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 332 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 124:sc= -0.22! USER MOD Set 1.2: A 37 CYS SG : rot -94:sc= 1.76 USER MOD Set 2.1: A 16 LYS NZ :NH3+ 177:sc= 0.752 (180deg=-0.0221) USER MOD Set 2.2: A 41 SER OG : rot 42:sc= 0.96 USER MOD Set 3.1: A 4 CYS SG : rot 9:sc= 1.86 USER MOD Set 3.2: A 5 HIS :FLIP no HE2:sc= -1.24 F(o=2.6,f=4) USER MOD Set 3.3: A 11 CYS SG : rot 44:sc= 1.69 USER MOD Set 3.4: A 30 CYS SG : rot -97:sc= 1.06 USER MOD Set 3.5: A 36 CYS SG : rot 79:sc= 0.633 USER MOD Set 4.1: A 3 GLN : amide:sc= -1.18! C(o=-1.2!,f=-10!) USER MOD Set 4.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR N :NH3+ -130:sc= 0.068 (180deg=0) 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 7 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0103) 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 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc=0.000741 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -179:sc= -0.446 (180deg=-0.449) USER MOD Single : A 35 LYS NZ :NH3+ 163:sc= 1.48 (180deg=1.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.324 -4.904 -2.928 1.00 0.00 N ATOM 2 CA TYR A 1 -8.557 -5.895 -3.698 1.00 0.00 C ATOM 3 C TYR A 1 -8.477 -5.451 -5.161 1.00 0.00 C ATOM 4 O TYR A 1 -8.407 -4.244 -5.421 1.00 0.00 O ATOM 5 CB TYR A 1 -9.132 -7.294 -3.410 1.00 0.00 C ATOM 6 CG TYR A 1 -8.418 -8.495 -4.013 1.00 0.00 C ATOM 7 CD1 TYR A 1 -7.237 -8.980 -3.428 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.919 -9.121 -5.173 1.00 0.00 C ATOM 9 CE1 TYR A 1 -6.498 -9.996 -4.059 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.180 -10.126 -5.817 1.00 0.00 C ATOM 11 CZ TYR A 1 -6.947 -10.552 -5.274 1.00 0.00 C ATOM 12 OH TYR A 1 -6.186 -11.473 -5.921 1.00 0.00 O ATOM 0 H1 TYR A 1 -8.791 -4.638 -2.076 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.485 -4.059 -3.513 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.239 -5.313 -2.650 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.512 -5.963 -3.394 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -9.158 -7.429 -2.329 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -10.165 -7.309 -3.758 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.895 -8.571 -2.489 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.879 -8.825 -5.569 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -5.582 -10.352 -3.611 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.553 -10.573 -6.726 1.00 0.00 H new ATOM 0 HH TYR A 1 -6.641 -11.755 -6.742 1.00 0.00 H new ATOM 22 N LYS A 2 -8.345 -6.399 -6.098 1.00 0.00 N ATOM 23 CA LYS A 2 -7.805 -6.242 -7.449 1.00 0.00 C ATOM 24 C LYS A 2 -6.586 -5.333 -7.403 1.00 0.00 C ATOM 25 O LYS A 2 -5.897 -5.407 -6.394 1.00 0.00 O ATOM 26 CB LYS A 2 -8.927 -5.884 -8.449 1.00 0.00 C ATOM 27 CG LYS A 2 -9.970 -7.014 -8.584 1.00 0.00 C ATOM 28 CD LYS A 2 -9.677 -8.063 -9.669 1.00 0.00 C ATOM 29 CE LYS A 2 -8.236 -8.582 -9.686 1.00 0.00 C ATOM 30 NZ LYS A 2 -8.069 -9.733 -10.587 1.00 0.00 N ATOM 0 H LYS A 2 -8.633 -7.360 -5.917 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.422 -7.182 -7.848 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.424 -4.970 -8.123 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.489 -5.678 -9.426 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.053 -7.524 -7.624 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.941 -6.565 -8.791 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.351 -8.908 -9.530 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.905 -7.631 -10.644 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.567 -7.780 -9.997 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.943 -8.868 -8.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.079 -10.050 -10.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.688 -10.509 -10.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.323 -9.455 -11.556 1.00 0.00 H new ATOM 44 N GLN A 3 -6.266 -4.598 -8.469 1.00 0.00 N ATOM 45 CA GLN A 3 -5.337 -3.469 -8.639 1.00 0.00 C ATOM 46 C GLN A 3 -4.200 -3.394 -7.622 1.00 0.00 C ATOM 47 O GLN A 3 -3.041 -3.595 -7.993 1.00 0.00 O ATOM 48 CB GLN A 3 -6.130 -2.148 -8.816 1.00 0.00 C ATOM 49 CG GLN A 3 -6.278 -1.768 -10.306 1.00 0.00 C ATOM 50 CD GLN A 3 -6.929 -2.805 -11.243 1.00 0.00 C ATOM 51 OE1 GLN A 3 -7.253 -3.935 -10.892 1.00 0.00 O ATOM 52 NE2 GLN A 3 -7.043 -2.494 -12.518 1.00 0.00 N ATOM 0 H GLN A 3 -6.714 -4.808 -9.361 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.787 -3.654 -9.562 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.118 -2.253 -8.367 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.622 -1.344 -8.284 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.862 -0.850 -10.363 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.286 -1.539 -10.695 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.782 -1.562 -12.841 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.393 -3.185 -13.182 1.00 0.00 H new ATOM 61 N CYS A 4 -4.529 -3.159 -6.350 1.00 0.00 N ATOM 62 CA CYS A 4 -3.623 -3.247 -5.220 1.00 0.00 C ATOM 63 C CYS A 4 -2.758 -4.519 -5.278 1.00 0.00 C ATOM 64 O CYS A 4 -1.531 -4.411 -5.324 1.00 0.00 O ATOM 65 CB CYS A 4 -4.493 -3.046 -3.960 1.00 0.00 C ATOM 66 SG CYS A 4 -4.356 -4.166 -2.556 1.00 0.00 S ATOM 0 H CYS A 4 -5.474 -2.892 -6.076 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.858 -2.470 -5.219 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.292 -2.041 -3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.534 -3.064 -4.283 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.338 -4.956 -2.729 1.00 0.00 H new ATOM 71 N HIS A 5 -3.378 -5.693 -5.399 1.00 0.00 N ATOM 72 CA HIS A 5 -2.699 -6.976 -5.451 1.00 0.00 C ATOM 73 C HIS A 5 -2.066 -7.261 -6.812 1.00 0.00 C ATOM 74 O HIS A 5 -1.089 -8.009 -6.851 1.00 0.00 O ATOM 75 CB HIS A 5 -3.674 -8.084 -5.056 1.00 0.00 C ATOM 76 CG HIS A 5 -3.754 -8.265 -3.566 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.532 -7.555 -2.699 1.00 0.00 N flip ATOM 78 CD2 HIS A 5 -3.085 -9.231 -2.852 1.00 0.00 C flip ATOM 79 CE1 HIS A 5 -4.385 -8.149 -1.445 1.00 0.00 C flip ATOM 80 NE2 HIS A 5 -3.475 -9.130 -1.573 1.00 0.00 N flip ATOM 0 H HIS A 5 -4.393 -5.774 -5.465 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.874 -6.942 -4.739 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.665 -7.850 -5.446 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.363 -9.021 -5.518 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -5.110 -6.745 -2.924 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -2.375 -9.941 -3.249 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.905 -7.872 -0.540 1.00 0.00 H new ATOM 88 N LYS A 6 -2.525 -6.649 -7.917 1.00 0.00 N ATOM 89 CA LYS A 6 -1.784 -6.751 -9.185 1.00 0.00 C ATOM 90 C LYS A 6 -0.355 -6.259 -8.948 1.00 0.00 C ATOM 91 O LYS A 6 0.601 -6.977 -9.243 1.00 0.00 O ATOM 92 CB LYS A 6 -2.448 -5.997 -10.355 1.00 0.00 C ATOM 93 CG LYS A 6 -3.808 -6.584 -10.764 1.00 0.00 C ATOM 94 CD LYS A 6 -4.172 -6.318 -12.237 1.00 0.00 C ATOM 95 CE LYS A 6 -4.489 -4.847 -12.544 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.995 -4.654 -13.922 1.00 0.00 N ATOM 0 H LYS A 6 -3.380 -6.094 -7.960 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.784 -7.797 -9.491 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.581 -4.952 -10.076 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.779 -6.015 -11.215 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.798 -7.660 -10.589 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.584 -6.164 -10.124 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.345 -6.641 -12.869 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.035 -6.929 -12.504 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.230 -4.482 -11.833 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.590 -4.247 -12.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.194 -3.646 -14.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.279 -4.977 -14.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.868 -5.204 -14.051 1.00 0.00 H new ATOM 110 N LYS A 7 -0.203 -5.099 -8.300 1.00 0.00 N ATOM 111 CA LYS A 7 1.084 -4.514 -7.953 1.00 0.00 C ATOM 112 C LYS A 7 1.746 -5.172 -6.725 1.00 0.00 C ATOM 113 O LYS A 7 2.750 -4.653 -6.240 1.00 0.00 O ATOM 114 CB LYS A 7 0.860 -3.005 -7.785 1.00 0.00 C ATOM 115 CG LYS A 7 1.482 -2.140 -8.883 1.00 0.00 C ATOM 116 CD LYS A 7 2.945 -1.738 -8.650 1.00 0.00 C ATOM 117 CE LYS A 7 3.126 -0.250 -8.938 1.00 0.00 C ATOM 118 NZ LYS A 7 2.897 0.087 -10.360 1.00 0.00 N ATOM 0 H LYS A 7 -0.995 -4.532 -7.998 1.00 0.00 H new ATOM 0 HA LYS A 7 1.803 -4.699 -8.751 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.212 -2.812 -7.753 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.268 -2.696 -6.823 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.416 -2.679 -9.828 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.886 -1.234 -8.991 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.232 -1.956 -7.621 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.600 -2.325 -9.295 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.437 0.323 -8.317 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.135 0.051 -8.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.098 1.096 -10.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.525 -0.487 -10.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.907 -0.110 -10.608 1.00 0.00 H new ATOM 132 N GLY A 8 1.216 -6.274 -6.177 1.00 0.00 N ATOM 133 CA GLY A 8 1.812 -6.978 -5.038 1.00 0.00 C ATOM 134 C GLY A 8 1.353 -6.476 -3.680 1.00 0.00 C ATOM 135 O GLY A 8 1.677 -7.102 -2.669 1.00 0.00 O ATOM 0 H GLY A 8 0.355 -6.704 -6.516 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.576 -8.039 -5.118 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.897 -6.887 -5.098 1.00 0.00 H new ATOM 139 N GLY A 9 0.637 -5.355 -3.616 1.00 0.00 N ATOM 140 CA GLY A 9 0.304 -4.720 -2.358 1.00 0.00 C ATOM 141 C GLY A 9 -0.998 -5.252 -1.781 1.00 0.00 C ATOM 142 O GLY A 9 -1.798 -5.832 -2.501 1.00 0.00 O ATOM 0 H GLY A 9 0.276 -4.868 -4.436 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.111 -4.884 -1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.222 -3.643 -2.505 1.00 0.00 H new ATOM 146 N HIS A 10 -1.200 -5.036 -0.479 1.00 0.00 N ATOM 147 CA HIS A 10 -2.258 -5.683 0.295 1.00 0.00 C ATOM 148 C HIS A 10 -3.374 -4.732 0.761 1.00 0.00 C ATOM 149 O HIS A 10 -4.499 -5.177 0.960 1.00 0.00 O ATOM 150 CB HIS A 10 -1.552 -6.281 1.513 1.00 0.00 C ATOM 151 CG HIS A 10 -2.112 -7.577 2.014 1.00 0.00 C ATOM 152 ND1 HIS A 10 -1.736 -8.840 1.615 1.00 0.00 N ATOM 153 CD2 HIS A 10 -2.964 -7.701 3.072 1.00 0.00 C ATOM 154 CE1 HIS A 10 -2.358 -9.713 2.425 1.00 0.00 C ATOM 155 NE2 HIS A 10 -3.088 -9.065 3.349 1.00 0.00 N ATOM 0 H HIS A 10 -0.625 -4.399 0.073 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.763 -6.419 -0.331 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.502 -6.432 1.264 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.586 -5.553 2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.452 -6.894 3.598 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.282 -10.787 2.345 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.627 -9.487 4.105 1.00 0.00 H new ATOM 163 N CYS A 11 -3.041 -3.442 0.935 1.00 0.00 N ATOM 164 CA CYS A 11 -3.729 -2.408 1.720 1.00 0.00 C ATOM 165 C CYS A 11 -3.255 -2.519 3.174 1.00 0.00 C ATOM 166 O CYS A 11 -3.704 -3.402 3.893 1.00 0.00 O ATOM 167 CB CYS A 11 -5.270 -2.463 1.660 1.00 0.00 C ATOM 168 SG CYS A 11 -6.022 -2.272 0.026 1.00 0.00 S ATOM 0 H CYS A 11 -2.206 -3.064 0.488 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.467 -1.447 1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.594 -3.418 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.665 -1.682 2.310 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.363 -2.982 -0.841 1.00 0.00 H new ATOM 173 N PHE A 12 -2.343 -1.638 3.597 1.00 0.00 N ATOM 174 CA PHE A 12 -1.894 -1.519 4.985 1.00 0.00 C ATOM 175 C PHE A 12 -2.099 -0.079 5.460 1.00 0.00 C ATOM 176 O PHE A 12 -2.228 0.821 4.615 1.00 0.00 O ATOM 177 CB PHE A 12 -0.433 -1.971 5.107 1.00 0.00 C ATOM 178 CG PHE A 12 -0.165 -3.401 4.726 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.804 -4.440 5.417 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.788 -3.691 3.743 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.558 -5.772 5.052 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.036 -5.022 3.374 1.00 0.00 C ATOM 183 CZ PHE A 12 0.354 -6.065 4.021 1.00 0.00 C ATOM 0 H PHE A 12 -1.888 -0.975 2.970 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.484 -2.171 5.629 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.183 -1.325 4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.109 -1.820 6.137 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.483 -4.216 6.227 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.333 -2.889 3.268 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.069 -6.574 5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.750 -5.244 2.594 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.529 -7.090 3.728 1.00 0.00 H new ATOM 193 N PRO A 13 -2.185 0.183 6.775 1.00 0.00 N ATOM 194 CA PRO A 13 -2.481 1.523 7.231 1.00 0.00 C ATOM 195 C PRO A 13 -1.295 2.418 6.925 1.00 0.00 C ATOM 196 O PRO A 13 -0.158 1.965 6.921 1.00 0.00 O ATOM 197 CB PRO A 13 -2.797 1.410 8.718 1.00 0.00 C ATOM 198 CG PRO A 13 -2.117 0.120 9.165 1.00 0.00 C ATOM 199 CD PRO A 13 -2.061 -0.735 7.899 1.00 0.00 C ATOM 0 HA PRO A 13 -3.336 1.974 6.728 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.416 2.269 9.270 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.872 1.371 8.892 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.119 0.312 9.560 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.682 -0.375 9.955 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.124 -1.289 7.846 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.866 -1.470 7.891 1.00 0.00 H new ATOM 207 N LYS A 14 -1.534 3.704 6.686 1.00 0.00 N ATOM 208 CA LYS A 14 -0.488 4.705 6.535 1.00 0.00 C ATOM 209 C LYS A 14 0.492 4.577 7.690 1.00 0.00 C ATOM 210 O LYS A 14 1.688 4.548 7.429 1.00 0.00 O ATOM 211 CB LYS A 14 -1.106 6.108 6.382 1.00 0.00 C ATOM 212 CG LYS A 14 -0.127 7.289 6.549 1.00 0.00 C ATOM 213 CD LYS A 14 0.263 8.040 5.261 1.00 0.00 C ATOM 214 CE LYS A 14 1.166 7.239 4.310 1.00 0.00 C ATOM 215 NZ LYS A 14 1.742 8.088 3.246 1.00 0.00 N ATOM 0 H LYS A 14 -2.476 4.084 6.591 1.00 0.00 H new ATOM 0 HA LYS A 14 0.081 4.539 5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.566 6.177 5.396 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.905 6.215 7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.569 8.005 7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.784 6.915 7.016 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.646 8.321 4.729 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.772 8.965 5.534 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.971 6.776 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.590 6.432 3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.344 7.508 2.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.975 8.510 2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.313 8.843 3.676 1.00 0.00 H new ATOM 229 N GLU A 15 -0.020 4.402 8.906 1.00 0.00 N ATOM 230 CA GLU A 15 0.819 4.334 10.105 1.00 0.00 C ATOM 231 C GLU A 15 1.853 3.204 10.074 1.00 0.00 C ATOM 232 O GLU A 15 2.901 3.319 10.708 1.00 0.00 O ATOM 233 CB GLU A 15 -0.028 4.290 11.382 1.00 0.00 C ATOM 234 CG GLU A 15 -1.028 3.135 11.421 1.00 0.00 C ATOM 235 CD GLU A 15 -1.253 2.541 12.812 1.00 0.00 C ATOM 236 OE1 GLU A 15 -1.728 3.269 13.712 1.00 0.00 O ATOM 237 OE2 GLU A 15 -0.979 1.332 12.982 1.00 0.00 O ATOM 0 H GLU A 15 -1.018 4.304 9.090 1.00 0.00 H new ATOM 0 HA GLU A 15 1.397 5.258 10.112 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.635 4.213 12.244 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.570 5.231 11.480 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.983 3.484 11.030 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.680 2.346 10.754 1.00 0.00 H new ATOM 244 N LYS A 16 1.609 2.139 9.299 1.00 0.00 N ATOM 245 CA LYS A 16 2.571 1.049 9.183 1.00 0.00 C ATOM 246 C LYS A 16 3.872 1.500 8.543 1.00 0.00 C ATOM 247 O LYS A 16 4.877 0.848 8.790 1.00 0.00 O ATOM 248 CB LYS A 16 1.947 -0.154 8.450 1.00 0.00 C ATOM 249 CG LYS A 16 1.959 -0.025 6.919 1.00 0.00 C ATOM 250 CD LYS A 16 3.105 -0.782 6.261 1.00 0.00 C ATOM 251 CE LYS A 16 2.982 -2.279 5.951 1.00 0.00 C ATOM 252 NZ LYS A 16 2.868 -3.163 7.134 1.00 0.00 N ATOM 0 H LYS A 16 0.759 2.014 8.749 1.00 0.00 H new ATOM 0 HA LYS A 16 2.827 0.724 10.191 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.486 -1.058 8.733 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.918 -0.278 8.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.013 -0.395 6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.027 1.029 6.650 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.324 -0.277 5.320 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.979 -0.658 6.900 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.108 -2.432 5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.852 -2.586 5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.739 -4.146 6.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.734 -3.092 7.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.051 -2.872 7.707 1.00 0.00 H new ATOM 266 N ILE A 17 3.817 2.549 7.709 1.00 0.00 N ATOM 267 CA ILE A 17 4.876 3.123 6.894 1.00 0.00 C ATOM 268 C ILE A 17 5.659 1.992 6.223 1.00 0.00 C ATOM 269 O ILE A 17 6.576 1.408 6.795 1.00 0.00 O ATOM 270 CB ILE A 17 5.664 4.119 7.780 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.060 5.527 7.567 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.166 4.220 7.454 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.221 6.427 8.792 1.00 0.00 C ATOM 0 H ILE A 17 2.943 3.059 7.583 1.00 0.00 H new ATOM 0 HA ILE A 17 4.521 3.718 6.052 1.00 0.00 H new ATOM 0 HB ILE A 17 5.580 3.750 8.802 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.540 5.998 6.709 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.001 5.432 7.327 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.636 4.940 8.124 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.633 3.244 7.585 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.293 4.547 6.422 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.780 7.402 8.587 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.718 5.973 9.646 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.280 6.548 9.018 1.00 0.00 H new ATOM 285 N CYS A 18 5.267 1.612 5.000 1.00 0.00 N ATOM 286 CA CYS A 18 6.116 0.643 4.328 1.00 0.00 C ATOM 287 C CYS A 18 7.380 1.383 3.898 1.00 0.00 C ATOM 288 O CYS A 18 7.282 2.523 3.430 1.00 0.00 O ATOM 289 CB CYS A 18 5.499 0.009 3.106 1.00 0.00 C ATOM 290 SG CYS A 18 6.510 -1.434 2.650 1.00 0.00 S ATOM 0 H CYS A 18 4.439 1.932 4.497 1.00 0.00 H new ATOM 0 HA CYS A 18 6.300 -0.171 5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.472 -0.294 3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.462 0.723 2.284 1.00 0.00 H new ATOM 0 HG CYS A 18 5.760 -2.496 2.616 1.00 0.00 H new ATOM 295 N LEU A 19 8.531 0.725 3.969 1.00 0.00 N ATOM 296 CA LEU A 19 9.804 1.290 3.566 1.00 0.00 C ATOM 297 C LEU A 19 10.639 0.159 2.958 1.00 0.00 C ATOM 298 O LEU A 19 10.473 -0.988 3.378 1.00 0.00 O ATOM 299 CB LEU A 19 10.447 1.923 4.812 1.00 0.00 C ATOM 300 CG LEU A 19 10.960 3.361 4.617 1.00 0.00 C ATOM 301 CD1 LEU A 19 9.879 4.347 4.143 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.493 3.837 5.963 1.00 0.00 C ATOM 0 H LEU A 19 8.602 -0.232 4.315 1.00 0.00 H new ATOM 0 HA LEU A 19 9.711 2.072 2.812 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.717 1.920 5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.279 1.296 5.132 1.00 0.00 H new ATOM 0 HG LEU A 19 11.722 3.340 3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.316 5.339 4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.478 4.014 3.186 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.076 4.387 4.879 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.867 4.856 5.866 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.691 3.813 6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.302 3.182 6.286 1.00 0.00 H new ATOM 314 N PRO A 20 11.527 0.435 1.991 1.00 0.00 N ATOM 315 CA PRO A 20 11.684 1.735 1.364 1.00 0.00 C ATOM 316 C PRO A 20 10.451 2.079 0.527 1.00 0.00 C ATOM 317 O PRO A 20 9.723 1.166 0.139 1.00 0.00 O ATOM 318 CB PRO A 20 12.897 1.618 0.479 1.00 0.00 C ATOM 319 CG PRO A 20 12.918 0.147 0.074 1.00 0.00 C ATOM 320 CD PRO A 20 12.324 -0.563 1.294 1.00 0.00 C ATOM 0 HA PRO A 20 11.799 2.525 2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.821 2.270 -0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 20 13.807 1.899 1.010 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.326 -0.032 -0.823 1.00 0.00 H new ATOM 0 HG3 PRO A 20 13.930 -0.197 -0.139 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.710 -1.411 0.991 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.111 -0.954 1.939 1.00 0.00 H new ATOM 328 N PRO A 21 10.185 3.362 0.246 1.00 0.00 N ATOM 329 CA PRO A 21 8.916 3.823 -0.319 1.00 0.00 C ATOM 330 C PRO A 21 8.830 3.580 -1.838 1.00 0.00 C ATOM 331 O PRO A 21 8.331 4.413 -2.596 1.00 0.00 O ATOM 332 CB PRO A 21 8.860 5.302 0.083 1.00 0.00 C ATOM 333 CG PRO A 21 10.329 5.727 0.109 1.00 0.00 C ATOM 334 CD PRO A 21 11.063 4.471 0.573 1.00 0.00 C ATOM 0 HA PRO A 21 8.052 3.275 0.058 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.286 5.890 -0.633 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.388 5.435 1.056 1.00 0.00 H new ATOM 0 HG2 PRO A 21 10.670 6.049 -0.875 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.492 6.561 0.792 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.025 4.371 0.070 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.265 4.508 1.643 1.00 0.00 H new ATOM 342 N SER A 22 9.245 2.399 -2.288 1.00 0.00 N ATOM 343 CA SER A 22 9.212 1.933 -3.664 1.00 0.00 C ATOM 344 C SER A 22 8.131 0.866 -3.830 1.00 0.00 C ATOM 345 O SER A 22 7.366 0.902 -4.798 1.00 0.00 O ATOM 346 CB SER A 22 10.581 1.402 -4.037 1.00 0.00 C ATOM 347 OG SER A 22 11.589 2.373 -3.834 1.00 0.00 O ATOM 0 H SER A 22 9.638 1.700 -1.658 1.00 0.00 H new ATOM 0 HA SER A 22 8.964 2.757 -4.334 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.803 0.516 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.579 1.092 -5.082 1.00 0.00 H new ATOM 0 HG SER A 22 12.460 1.998 -4.083 1.00 0.00 H new ATOM 353 N SER A 23 8.036 -0.064 -2.873 1.00 0.00 N ATOM 354 CA SER A 23 7.043 -1.134 -2.850 1.00 0.00 C ATOM 355 C SER A 23 5.655 -0.618 -2.451 1.00 0.00 C ATOM 356 O SER A 23 4.693 -1.372 -2.548 1.00 0.00 O ATOM 357 CB SER A 23 7.484 -2.231 -1.868 1.00 0.00 C ATOM 358 OG SER A 23 8.895 -2.404 -1.893 1.00 0.00 O ATOM 0 H SER A 23 8.667 -0.090 -2.072 1.00 0.00 H new ATOM 0 HA SER A 23 6.972 -1.540 -3.859 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.164 -1.970 -0.859 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.995 -3.171 -2.124 1.00 0.00 H new ATOM 0 HG SER A 23 9.150 -3.106 -1.258 1.00 0.00 H new ATOM 364 N ASP A 24 5.553 0.628 -1.974 1.00 0.00 N ATOM 365 CA ASP A 24 4.321 1.279 -1.524 1.00 0.00 C ATOM 366 C ASP A 24 3.537 1.878 -2.695 1.00 0.00 C ATOM 367 O ASP A 24 2.321 2.068 -2.610 1.00 0.00 O ATOM 368 CB ASP A 24 4.691 2.408 -0.546 1.00 0.00 C ATOM 369 CG ASP A 24 3.503 2.860 0.303 1.00 0.00 C ATOM 370 OD1 ASP A 24 2.729 3.738 -0.121 1.00 0.00 O ATOM 371 OD2 ASP A 24 3.402 2.352 1.454 1.00 0.00 O ATOM 0 H ASP A 24 6.367 1.237 -1.888 1.00 0.00 H new ATOM 0 HA ASP A 24 3.693 0.529 -1.043 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.493 2.068 0.109 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.077 3.259 -1.108 1.00 0.00 H new ATOM 376 N PHE A 25 4.270 2.180 -3.777 1.00 0.00 N ATOM 377 CA PHE A 25 3.921 2.866 -5.027 1.00 0.00 C ATOM 378 C PHE A 25 3.042 4.116 -4.789 1.00 0.00 C ATOM 379 O PHE A 25 2.367 4.582 -5.710 1.00 0.00 O ATOM 380 CB PHE A 25 3.334 1.884 -6.074 1.00 0.00 C ATOM 381 CG PHE A 25 2.866 0.563 -5.544 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.545 0.488 -5.083 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.708 -0.557 -5.492 1.00 0.00 C ATOM 384 CE1 PHE A 25 1.062 -0.714 -4.572 1.00 0.00 C ATOM 385 CE2 PHE A 25 3.204 -1.772 -5.002 1.00 0.00 C ATOM 386 CZ PHE A 25 1.885 -1.848 -4.522 1.00 0.00 C ATOM 0 H PHE A 25 5.254 1.911 -3.795 1.00 0.00 H new ATOM 0 HA PHE A 25 4.847 3.247 -5.458 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.495 2.372 -6.570 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.092 1.700 -6.835 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.905 1.357 -5.124 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.733 -0.486 -5.825 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.046 -0.773 -4.211 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.831 -2.651 -4.994 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.507 -2.775 -4.117 1.00 0.00 H new ATOM 396 N GLY A 26 3.072 4.728 -3.601 1.00 0.00 N ATOM 397 CA GLY A 26 2.036 5.623 -3.089 1.00 0.00 C ATOM 398 C GLY A 26 0.613 5.202 -3.474 1.00 0.00 C ATOM 399 O GLY A 26 -0.099 5.934 -4.158 1.00 0.00 O ATOM 0 H GLY A 26 3.847 4.608 -2.948 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.111 5.667 -2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.221 6.630 -3.463 1.00 0.00 H new ATOM 403 N LYS A 27 0.211 4.041 -2.945 1.00 0.00 N ATOM 404 CA LYS A 27 -1.120 3.425 -2.970 1.00 0.00 C ATOM 405 C LYS A 27 -1.696 3.181 -4.372 1.00 0.00 C ATOM 406 O LYS A 27 -1.046 3.403 -5.391 1.00 0.00 O ATOM 407 CB LYS A 27 -2.044 4.053 -1.896 1.00 0.00 C ATOM 408 CG LYS A 27 -2.870 5.314 -2.197 1.00 0.00 C ATOM 409 CD LYS A 27 -4.247 5.036 -2.820 1.00 0.00 C ATOM 410 CE LYS A 27 -5.362 6.039 -2.473 1.00 0.00 C ATOM 411 NZ LYS A 27 -5.399 7.200 -3.383 1.00 0.00 N ATOM 0 H LYS A 27 0.874 3.453 -2.440 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.020 2.387 -2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.746 3.278 -1.587 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.420 4.280 -1.032 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.009 5.872 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.302 5.954 -2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.134 5.010 -3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.570 4.043 -2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.325 5.529 -2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.221 6.390 -1.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.169 7.839 -3.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.493 7.708 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.562 6.873 -4.357 1.00 0.00 H new ATOM 425 N MET A 28 -2.855 2.527 -4.396 1.00 0.00 N ATOM 426 CA MET A 28 -3.471 1.836 -5.517 1.00 0.00 C ATOM 427 C MET A 28 -4.964 2.202 -5.569 1.00 0.00 C ATOM 428 O MET A 28 -5.352 3.292 -5.148 1.00 0.00 O ATOM 429 CB MET A 28 -3.205 0.325 -5.341 1.00 0.00 C ATOM 430 CG MET A 28 -1.846 -0.049 -5.904 1.00 0.00 C ATOM 431 SD MET A 28 -1.816 -0.368 -7.678 1.00 0.00 S ATOM 432 CE MET A 28 -0.593 0.881 -8.135 1.00 0.00 C ATOM 0 H MET A 28 -3.433 2.464 -3.558 1.00 0.00 H new ATOM 0 HA MET A 28 -3.049 2.135 -6.476 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.251 0.063 -4.284 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.983 -0.248 -5.845 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.144 0.755 -5.683 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.486 -0.937 -5.384 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.439 0.862 -9.214 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.950 1.867 -7.836 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.350 0.669 -7.631 1.00 0.00 H new ATOM 442 N ASP A 29 -5.822 1.278 -6.010 1.00 0.00 N ATOM 443 CA ASP A 29 -7.281 1.320 -5.878 1.00 0.00 C ATOM 444 C ASP A 29 -7.656 0.954 -4.433 1.00 0.00 C ATOM 445 O ASP A 29 -8.248 -0.100 -4.154 1.00 0.00 O ATOM 446 CB ASP A 29 -7.960 0.374 -6.856 1.00 0.00 C ATOM 447 CG ASP A 29 -8.039 0.932 -8.273 1.00 0.00 C ATOM 448 OD1 ASP A 29 -6.984 1.232 -8.868 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.154 0.963 -8.848 1.00 0.00 O ATOM 0 H ASP A 29 -5.502 0.438 -6.493 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.627 2.327 -6.112 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.417 -0.571 -6.874 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.967 0.156 -6.501 1.00 0.00 H new ATOM 454 N CYS A 30 -7.170 1.786 -3.524 1.00 0.00 N ATOM 455 CA CYS A 30 -7.327 1.705 -2.077 1.00 0.00 C ATOM 456 C CYS A 30 -7.967 2.968 -1.514 1.00 0.00 C ATOM 457 O CYS A 30 -8.237 3.920 -2.243 1.00 0.00 O ATOM 458 CB CYS A 30 -5.987 1.458 -1.389 1.00 0.00 C ATOM 459 SG CYS A 30 -4.947 0.227 -2.169 1.00 0.00 S ATOM 0 H CYS A 30 -6.614 2.596 -3.798 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.987 0.861 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.439 2.399 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.176 1.152 -0.360 1.00 0.00 H new ATOM 0 HG CYS A 30 -5.099 -0.915 -1.566 1.00 0.00 H new ATOM 464 N ARG A 31 -8.176 2.984 -0.198 1.00 0.00 N ATOM 465 CA ARG A 31 -8.707 4.113 0.559 1.00 0.00 C ATOM 466 C ARG A 31 -7.802 5.327 0.395 1.00 0.00 C ATOM 467 O ARG A 31 -6.585 5.185 0.300 1.00 0.00 O ATOM 468 CB ARG A 31 -8.851 3.770 2.059 1.00 0.00 C ATOM 469 CG ARG A 31 -9.054 2.269 2.328 1.00 0.00 C ATOM 470 CD ARG A 31 -9.562 1.955 3.738 1.00 0.00 C ATOM 471 NE ARG A 31 -11.016 2.164 3.824 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.945 1.334 3.334 1.00 0.00 C ATOM 473 NH1 ARG A 31 -11.622 0.223 2.684 1.00 0.00 N ATOM 474 NH2 ARG A 31 -13.229 1.610 3.487 1.00 0.00 N ATOM 0 H ARG A 31 -7.971 2.178 0.392 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.697 4.340 0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.960 4.109 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.696 4.322 2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.762 1.872 1.600 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.109 1.750 2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.322 0.923 3.995 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.054 2.591 4.463 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.342 3.008 4.294 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.641 -0.020 2.545 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.355 -0.388 2.323 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.513 2.457 3.979 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.935 0.976 3.113 1.00 0.00 H new ATOM 488 N TRP A 32 -8.362 6.523 0.518 1.00 0.00 N ATOM 489 CA TRP A 32 -7.622 7.790 0.496 1.00 0.00 C ATOM 490 C TRP A 32 -6.919 8.014 1.858 1.00 0.00 C ATOM 491 O TRP A 32 -6.688 9.143 2.283 1.00 0.00 O ATOM 492 CB TRP A 32 -8.639 8.891 0.124 1.00 0.00 C ATOM 493 CG TRP A 32 -8.232 10.334 0.075 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.988 10.816 -0.142 1.00 0.00 C ATOM 495 CD2 TRP A 32 -9.099 11.505 0.158 1.00 0.00 C ATOM 496 NE1 TRP A 32 -7.024 12.194 -0.182 1.00 0.00 N ATOM 497 CE2 TRP A 32 -8.312 12.668 -0.082 1.00 0.00 C ATOM 498 CE3 TRP A 32 -10.479 11.701 0.378 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.878 13.948 -0.190 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -11.049 12.986 0.331 1.00 0.00 C ATOM 501 CH2 TRP A 32 -10.258 14.105 0.024 1.00 0.00 C ATOM 0 H TRP A 32 -9.367 6.648 0.639 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.820 7.797 -0.243 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.038 8.638 -0.858 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.464 8.816 0.832 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.100 10.213 -0.265 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.199 12.787 -0.274 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.109 10.849 0.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -8.261 14.800 -0.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -12.102 13.113 0.532 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.709 15.084 -0.047 1.00 0.00 H new ATOM 512 N ARG A 33 -6.656 6.945 2.617 1.00 0.00 N ATOM 513 CA ARG A 33 -6.166 6.981 3.993 1.00 0.00 C ATOM 514 C ARG A 33 -5.332 5.739 4.319 1.00 0.00 C ATOM 515 O ARG A 33 -4.917 5.574 5.467 1.00 0.00 O ATOM 516 CB ARG A 33 -7.394 7.148 4.915 1.00 0.00 C ATOM 517 CG ARG A 33 -7.089 7.656 6.330 1.00 0.00 C ATOM 518 CD ARG A 33 -8.341 8.301 6.945 1.00 0.00 C ATOM 519 NE ARG A 33 -8.086 8.817 8.299 1.00 0.00 N ATOM 520 CZ ARG A 33 -8.778 9.790 8.913 1.00 0.00 C ATOM 521 NH1 ARG A 33 -9.727 10.482 8.290 1.00 0.00 N ATOM 522 NH2 ARG A 33 -8.508 10.084 10.175 1.00 0.00 N ATOM 0 H ARG A 33 -6.785 5.994 2.272 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.489 7.822 4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.092 7.839 4.442 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.902 6.187 4.994 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.752 6.830 6.956 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.277 8.382 6.296 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.681 9.115 6.305 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.146 7.567 6.982 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.314 8.398 8.818 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.949 10.280 7.315 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.233 11.215 8.787 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.779 9.573 10.673 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.029 10.822 10.649 1.00 0.00 H new ATOM 536 N TRP A 34 -5.129 4.828 3.360 1.00 0.00 N ATOM 537 CA TRP A 34 -4.383 3.584 3.539 1.00 0.00 C ATOM 538 C TRP A 34 -3.534 3.380 2.283 1.00 0.00 C ATOM 539 O TRP A 34 -3.890 3.841 1.200 1.00 0.00 O ATOM 540 CB TRP A 34 -5.328 2.393 3.767 1.00 0.00 C ATOM 541 CG TRP A 34 -5.968 2.248 5.120 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.795 3.103 5.770 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.863 1.087 5.983 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.162 2.559 6.988 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.602 1.313 7.173 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.198 -0.141 5.855 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.640 0.365 8.202 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.255 -1.116 6.862 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.954 -0.853 8.049 1.00 0.00 C ATOM 0 H TRP A 34 -5.491 4.942 2.413 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.749 3.647 4.423 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.125 2.452 3.025 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.769 1.480 3.562 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.118 4.063 5.394 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.770 3.021 7.664 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.628 -0.341 4.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.193 0.568 9.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.762 -2.067 6.723 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.965 -1.584 8.844 1.00 0.00 H new ATOM 560 N LYS A 35 -2.416 2.672 2.418 1.00 0.00 N ATOM 561 CA LYS A 35 -1.346 2.606 1.429 1.00 0.00 C ATOM 562 C LYS A 35 -0.860 1.183 1.301 1.00 0.00 C ATOM 563 O LYS A 35 -0.712 0.454 2.282 1.00 0.00 O ATOM 564 CB LYS A 35 -0.184 3.567 1.753 1.00 0.00 C ATOM 565 CG LYS A 35 0.051 3.836 3.242 1.00 0.00 C ATOM 566 CD LYS A 35 1.523 3.825 3.689 1.00 0.00 C ATOM 567 CE LYS A 35 1.776 2.503 4.408 1.00 0.00 C ATOM 568 NZ LYS A 35 1.853 1.382 3.445 1.00 0.00 N ATOM 0 H LYS A 35 -2.224 2.110 3.247 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.753 2.933 0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.732 3.159 1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.372 4.518 1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.380 4.806 3.491 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.492 3.088 3.819 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.185 3.926 2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.729 4.666 4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.705 2.565 4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.977 2.316 5.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.301 0.562 3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.894 1.124 3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.417 1.671 2.621 1.00 0.00 H new ATOM 582 N CYS A 36 -0.608 0.797 0.065 1.00 0.00 N ATOM 583 CA CYS A 36 -0.216 -0.558 -0.274 1.00 0.00 C ATOM 584 C CYS A 36 1.243 -0.810 0.093 1.00 0.00 C ATOM 585 O CYS A 36 1.897 0.064 0.650 1.00 0.00 O ATOM 586 CB CYS A 36 -0.505 -0.772 -1.757 1.00 0.00 C ATOM 587 SG CYS A 36 -2.104 -1.539 -2.031 1.00 0.00 S ATOM 0 H CYS A 36 -0.670 1.421 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.790 -1.284 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.470 0.187 -2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.275 -1.397 -2.191 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.039 -0.641 -1.931 1.00 0.00 H new ATOM 592 N CYS A 37 1.724 -2.034 -0.141 1.00 0.00 N ATOM 593 CA CYS A 37 3.109 -2.444 0.073 1.00 0.00 C ATOM 594 C CYS A 37 3.196 -3.906 -0.317 1.00 0.00 C ATOM 595 O CYS A 37 2.323 -4.661 0.120 1.00 0.00 O ATOM 596 CB CYS A 37 3.456 -2.274 1.546 1.00 0.00 C ATOM 597 SG CYS A 37 4.128 -3.664 2.501 1.00 0.00 S ATOM 0 H CYS A 37 1.138 -2.790 -0.496 1.00 0.00 H new ATOM 0 HA CYS A 37 3.803 -1.845 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.176 -1.459 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.550 -1.943 2.054 1.00 0.00 H new ATOM 0 HG CYS A 37 3.158 -4.286 3.103 1.00 0.00 H new ATOM 602 N LYS A 38 4.195 -4.309 -1.107 1.00 0.00 N ATOM 603 CA LYS A 38 4.453 -5.717 -1.403 1.00 0.00 C ATOM 604 C LYS A 38 4.855 -6.413 -0.098 1.00 0.00 C ATOM 605 O LYS A 38 6.032 -6.388 0.249 1.00 0.00 O ATOM 606 CB LYS A 38 5.582 -5.891 -2.429 1.00 0.00 C ATOM 607 CG LYS A 38 5.208 -5.339 -3.800 1.00 0.00 C ATOM 608 CD LYS A 38 6.138 -5.946 -4.867 1.00 0.00 C ATOM 609 CE LYS A 38 6.058 -5.218 -6.211 1.00 0.00 C ATOM 610 NZ LYS A 38 6.974 -5.801 -7.220 1.00 0.00 N ATOM 0 H LYS A 38 4.846 -3.667 -1.558 1.00 0.00 H new ATOM 0 HA LYS A 38 3.549 -6.153 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.478 -5.386 -2.069 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.827 -6.949 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.169 -5.577 -4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.294 -4.252 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.166 -5.917 -4.505 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.880 -6.995 -5.012 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.035 -5.260 -6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.302 -4.165 -6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.886 -5.276 -8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.954 -5.738 -6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.726 -6.799 -7.378 1.00 0.00 H new ATOM 624 N LYS A 39 3.857 -6.886 0.651 1.00 0.00 N ATOM 625 CA LYS A 39 3.893 -7.633 1.927 1.00 0.00 C ATOM 626 C LYS A 39 5.189 -7.408 2.720 1.00 0.00 C ATOM 627 O LYS A 39 6.194 -8.047 2.419 1.00 0.00 O ATOM 628 CB LYS A 39 3.593 -9.135 1.720 1.00 0.00 C ATOM 629 CG LYS A 39 2.770 -9.683 2.899 1.00 0.00 C ATOM 630 CD LYS A 39 2.348 -11.149 2.722 1.00 0.00 C ATOM 631 CE LYS A 39 1.329 -11.513 3.810 1.00 0.00 C ATOM 632 NZ LYS A 39 0.704 -12.839 3.616 1.00 0.00 N ATOM 0 H LYS A 39 2.893 -6.743 0.351 1.00 0.00 H new ATOM 0 HA LYS A 39 3.092 -7.223 2.542 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.046 -9.278 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.527 -9.690 1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.354 -9.589 3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.878 -9.069 3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.913 -11.298 1.734 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.219 -11.802 2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.824 -11.492 4.781 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.548 -10.753 3.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.028 -13.020 4.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.204 -12.857 2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.440 -13.574 3.622 1.00 0.00 H new ATOM 646 N GLY A 40 5.221 -6.468 3.670 1.00 0.00 N ATOM 647 CA GLY A 40 6.486 -6.017 4.237 1.00 0.00 C ATOM 648 C GLY A 40 6.296 -5.056 5.416 1.00 0.00 C ATOM 649 O GLY A 40 5.180 -4.913 5.918 1.00 0.00 O ATOM 0 H GLY A 40 4.394 -6.012 4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.060 -6.882 4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.072 -5.523 3.462 1.00 0.00 H new ATOM 653 N SER A 41 7.392 -4.439 5.865 1.00 0.00 N ATOM 654 CA SER A 41 7.575 -3.672 7.105 1.00 0.00 C ATOM 655 C SER A 41 7.509 -4.582 8.340 1.00 0.00 C ATOM 656 O SER A 41 6.975 -4.253 9.397 1.00 0.00 O ATOM 657 CB SER A 41 6.778 -2.354 7.139 1.00 0.00 C ATOM 658 OG SER A 41 5.521 -2.413 7.784 1.00 0.00 O ATOM 0 H SER A 41 8.255 -4.465 5.321 1.00 0.00 H new ATOM 0 HA SER A 41 8.594 -3.286 7.131 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.385 -1.597 7.635 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.624 -2.018 6.114 1.00 0.00 H new ATOM 0 HG SER A 41 5.597 -2.952 8.599 1.00 0.00 H new ATOM 664 N GLY A 42 8.041 -5.787 8.164 1.00 0.00 N ATOM 665 CA GLY A 42 8.528 -6.621 9.236 1.00 0.00 C ATOM 666 C GLY A 42 9.916 -6.153 9.603 1.00 0.00 C ATOM 667 O GLY A 42 10.223 -6.147 10.806 1.00 0.00 O ATOM 0 H GLY A 42 8.144 -6.214 7.243 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.865 -6.558 10.099 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.548 -7.666 8.926 1.00 0.00 H new TER 671 GLY A 42