USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.169 USER MOD Single : A 3 SER OG : rot 56:sc= 1.28 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= -0.625 (180deg=-0.647) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00425) USER MOD Single : A 16 SER OG : rot -59:sc= 0.514 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.524 K(o=-0.52,f=-2.2) USER MOD Single : A 25 HIS : no HD1:sc= -1.8 X(o=-1.8,f=-2.3!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0.0589 K(o=0.059,f=-0.92) USER MOD Single : A 29 ASN : amide:sc= -0.0626 K(o=-0.063,f=-1.4) USER MOD Single : A 36 THR OG1 : rot -59:sc= 0.691 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -54:sc= 0.141 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 26:sc= 0.285 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.392 -25.299 -0.609 1.00 0.00 N ATOM 2 CA GLY A 1 4.312 -24.338 -0.731 1.00 0.00 C ATOM 3 C GLY A 1 2.950 -24.964 -0.504 1.00 0.00 C ATOM 4 O GLY A 1 2.544 -25.185 0.637 1.00 0.00 O ATOM 0 H1 GLY A 1 6.301 -24.822 -0.773 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.384 -25.711 0.346 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.266 -26.054 -1.313 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.463 -23.533 -0.011 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.341 -23.888 -1.723 1.00 0.00 H new ATOM 8 N SER A 2 2.243 -25.249 -1.592 1.00 0.00 N ATOM 9 CA SER A 2 0.916 -25.849 -1.506 1.00 0.00 C ATOM 10 C SER A 2 0.123 -25.248 -0.350 1.00 0.00 C ATOM 11 O SER A 2 -0.556 -25.962 0.388 1.00 0.00 O ATOM 12 CB SER A 2 1.029 -27.364 -1.330 1.00 0.00 C ATOM 13 OG SER A 2 1.786 -27.689 -0.177 1.00 0.00 O ATOM 0 H SER A 2 2.566 -25.074 -2.544 1.00 0.00 H new ATOM 0 HA SER A 2 0.387 -25.637 -2.435 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.033 -27.799 -1.249 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.497 -27.802 -2.212 1.00 0.00 H new ATOM 0 HG SER A 2 1.842 -28.663 -0.086 1.00 0.00 H new ATOM 19 N SER A 3 0.214 -23.931 -0.199 1.00 0.00 N ATOM 20 CA SER A 3 -0.491 -23.233 0.869 1.00 0.00 C ATOM 21 C SER A 3 -1.329 -22.087 0.309 1.00 0.00 C ATOM 22 O SER A 3 -2.552 -22.074 0.445 1.00 0.00 O ATOM 23 CB SER A 3 0.503 -22.695 1.900 1.00 0.00 C ATOM 24 OG SER A 3 1.205 -23.753 2.530 1.00 0.00 O ATOM 0 H SER A 3 0.769 -23.325 -0.803 1.00 0.00 H new ATOM 0 HA SER A 3 -1.158 -23.945 1.355 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.210 -22.024 1.413 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.028 -22.109 2.650 1.00 0.00 H new ATOM 0 HG SER A 3 1.649 -24.302 1.850 1.00 0.00 H new ATOM 30 N GLY A 4 -0.661 -21.127 -0.322 1.00 0.00 N ATOM 31 CA GLY A 4 -1.359 -19.990 -0.893 1.00 0.00 C ATOM 32 C GLY A 4 -1.271 -18.756 -0.018 1.00 0.00 C ATOM 33 O GLY A 4 -0.430 -18.680 0.878 1.00 0.00 O ATOM 0 H GLY A 4 0.351 -21.116 -0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.941 -19.766 -1.874 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.407 -20.250 -1.045 1.00 0.00 H new ATOM 37 N SER A 5 -2.141 -17.785 -0.277 1.00 0.00 N ATOM 38 CA SER A 5 -2.155 -16.545 0.491 1.00 0.00 C ATOM 39 C SER A 5 -3.528 -16.306 1.112 1.00 0.00 C ATOM 40 O SER A 5 -4.556 -16.495 0.463 1.00 0.00 O ATOM 41 CB SER A 5 -1.773 -15.363 -0.402 1.00 0.00 C ATOM 42 OG SER A 5 -1.245 -14.295 0.365 1.00 0.00 O ATOM 0 H SER A 5 -2.846 -17.833 -1.013 1.00 0.00 H new ATOM 0 HA SER A 5 -1.423 -16.635 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.038 -15.683 -1.140 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.649 -15.021 -0.953 1.00 0.00 H new ATOM 0 HG SER A 5 -1.007 -13.552 -0.229 1.00 0.00 H new ATOM 48 N SER A 6 -3.535 -15.890 2.374 1.00 0.00 N ATOM 49 CA SER A 6 -4.780 -15.628 3.086 1.00 0.00 C ATOM 50 C SER A 6 -5.317 -14.240 2.750 1.00 0.00 C ATOM 51 O SER A 6 -4.622 -13.423 2.147 1.00 0.00 O ATOM 52 CB SER A 6 -4.566 -15.753 4.596 1.00 0.00 C ATOM 53 OG SER A 6 -5.770 -16.105 5.254 1.00 0.00 O ATOM 0 H SER A 6 -2.692 -15.727 2.925 1.00 0.00 H new ATOM 0 HA SER A 6 -5.513 -16.369 2.768 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.804 -16.506 4.797 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.193 -14.809 4.993 1.00 0.00 H new ATOM 0 HG SER A 6 -5.606 -16.180 6.217 1.00 0.00 H new ATOM 59 N GLY A 7 -6.559 -13.980 3.147 1.00 0.00 N ATOM 60 CA GLY A 7 -7.169 -12.691 2.879 1.00 0.00 C ATOM 61 C GLY A 7 -8.025 -12.204 4.032 1.00 0.00 C ATOM 62 O GLY A 7 -8.428 -12.990 4.889 1.00 0.00 O ATOM 0 H GLY A 7 -7.153 -14.639 3.649 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.388 -11.958 2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.782 -12.762 1.980 1.00 0.00 H new ATOM 66 N SER A 8 -8.301 -10.904 4.054 1.00 0.00 N ATOM 67 CA SER A 8 -9.110 -10.313 5.113 1.00 0.00 C ATOM 68 C SER A 8 -10.583 -10.280 4.717 1.00 0.00 C ATOM 69 O SER A 8 -11.449 -10.735 5.464 1.00 0.00 O ATOM 70 CB SER A 8 -8.623 -8.897 5.425 1.00 0.00 C ATOM 71 OG SER A 8 -7.592 -8.915 6.398 1.00 0.00 O ATOM 0 H SER A 8 -7.976 -10.240 3.351 1.00 0.00 H new ATOM 0 HA SER A 8 -9.005 -10.931 6.005 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.258 -8.425 4.513 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.456 -8.293 5.785 1.00 0.00 H new ATOM 0 HG SER A 8 -7.297 -7.998 6.579 1.00 0.00 H new ATOM 77 N GLY A 9 -10.861 -9.737 3.536 1.00 0.00 N ATOM 78 CA GLY A 9 -12.229 -9.654 3.060 1.00 0.00 C ATOM 79 C GLY A 9 -12.435 -8.516 2.080 1.00 0.00 C ATOM 80 O GLY A 9 -12.222 -8.678 0.879 1.00 0.00 O ATOM 0 H GLY A 9 -10.162 -9.353 2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.501 -10.595 2.582 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.899 -9.523 3.910 1.00 0.00 H new ATOM 84 N GLU A 10 -12.850 -7.362 2.593 1.00 0.00 N ATOM 85 CA GLU A 10 -13.087 -6.194 1.753 1.00 0.00 C ATOM 86 C GLU A 10 -11.893 -5.244 1.794 1.00 0.00 C ATOM 87 O GLU A 10 -11.877 -4.280 2.560 1.00 0.00 O ATOM 88 CB GLU A 10 -14.351 -5.461 2.205 1.00 0.00 C ATOM 89 CG GLU A 10 -14.474 -5.331 3.714 1.00 0.00 C ATOM 90 CD GLU A 10 -15.178 -6.516 4.346 1.00 0.00 C ATOM 91 OE1 GLU A 10 -15.177 -7.604 3.732 1.00 0.00 O ATOM 92 OE2 GLU A 10 -15.730 -6.356 5.455 1.00 0.00 O ATOM 0 H GLU A 10 -13.029 -7.211 3.586 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.222 -6.537 0.727 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.362 -4.465 1.761 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.224 -5.990 1.822 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.479 -5.230 4.148 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.020 -4.419 3.953 1.00 0.00 H new ATOM 99 N LYS A 11 -10.894 -5.524 0.964 1.00 0.00 N ATOM 100 CA LYS A 11 -9.695 -4.696 0.902 1.00 0.00 C ATOM 101 C LYS A 11 -9.390 -4.286 -0.535 1.00 0.00 C ATOM 102 O LYS A 11 -8.441 -4.766 -1.155 1.00 0.00 O ATOM 103 CB LYS A 11 -8.500 -5.448 1.494 1.00 0.00 C ATOM 104 CG LYS A 11 -7.355 -4.540 1.907 1.00 0.00 C ATOM 105 CD LYS A 11 -6.130 -5.340 2.317 1.00 0.00 C ATOM 106 CE LYS A 11 -6.280 -5.909 3.720 1.00 0.00 C ATOM 107 NZ LYS A 11 -6.204 -4.847 4.761 1.00 0.00 N ATOM 0 H LYS A 11 -10.891 -6.319 0.324 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.876 -3.794 1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.833 -6.017 2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.136 -6.168 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.098 -3.878 1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.672 -3.907 2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.971 -6.153 1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.247 -4.703 2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.235 -6.429 3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.499 -6.648 3.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.344 -5.271 5.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.270 -4.390 4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.944 -4.137 4.587 1.00 0.00 H new ATOM 121 N PRO A 12 -10.212 -3.377 -1.079 1.00 0.00 N ATOM 122 CA PRO A 12 -10.049 -2.881 -2.449 1.00 0.00 C ATOM 123 C PRO A 12 -8.814 -2.000 -2.603 1.00 0.00 C ATOM 124 O PRO A 12 -8.174 -1.990 -3.655 1.00 0.00 O ATOM 125 CB PRO A 12 -11.321 -2.063 -2.684 1.00 0.00 C ATOM 126 CG PRO A 12 -11.759 -1.644 -1.323 1.00 0.00 C ATOM 127 CD PRO A 12 -11.364 -2.762 -0.398 1.00 0.00 C ATOM 0 HA PRO A 12 -9.910 -3.693 -3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.125 -1.200 -3.320 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.088 -2.657 -3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.282 -0.709 -1.030 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.836 -1.476 -1.294 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.095 -2.390 0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.177 -3.475 -0.259 1.00 0.00 H new ATOM 135 N TYR A 13 -8.483 -1.262 -1.549 1.00 0.00 N ATOM 136 CA TYR A 13 -7.325 -0.377 -1.568 1.00 0.00 C ATOM 137 C TYR A 13 -6.242 -0.876 -0.617 1.00 0.00 C ATOM 138 O TYR A 13 -6.440 -0.928 0.597 1.00 0.00 O ATOM 139 CB TYR A 13 -7.738 1.046 -1.187 1.00 0.00 C ATOM 140 CG TYR A 13 -9.059 1.474 -1.786 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.132 1.938 -3.094 1.00 0.00 C ATOM 142 CD2 TYR A 13 -10.233 1.415 -1.045 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.336 2.331 -3.646 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.441 1.805 -1.589 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.488 2.262 -2.890 1.00 0.00 C ATOM 146 OH TYR A 13 -12.690 2.652 -3.435 1.00 0.00 O ATOM 0 H TYR A 13 -9.001 -1.259 -0.670 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.920 -0.372 -2.580 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.800 1.119 -0.101 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.961 1.739 -1.509 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.232 1.992 -3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.200 1.058 -0.026 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.375 2.690 -4.664 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.344 1.753 -0.999 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.402 2.540 -2.771 1.00 0.00 H new ATOM 156 N LYS A 14 -5.094 -1.242 -1.177 1.00 0.00 N ATOM 157 CA LYS A 14 -3.977 -1.735 -0.382 1.00 0.00 C ATOM 158 C LYS A 14 -2.652 -1.193 -0.909 1.00 0.00 C ATOM 159 O LYS A 14 -2.403 -1.200 -2.115 1.00 0.00 O ATOM 160 CB LYS A 14 -3.953 -3.265 -0.391 1.00 0.00 C ATOM 161 CG LYS A 14 -2.981 -3.865 0.610 1.00 0.00 C ATOM 162 CD LYS A 14 -2.586 -5.281 0.224 1.00 0.00 C ATOM 163 CE LYS A 14 -1.502 -5.827 1.141 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.013 -6.072 2.518 1.00 0.00 N ATOM 0 H LYS A 14 -4.913 -1.206 -2.180 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.111 -1.386 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.955 -3.637 -0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.690 -3.610 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.089 -3.241 0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.435 -3.870 1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.461 -5.929 0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.232 -5.293 -0.807 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.111 -6.757 0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.672 -5.122 1.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.254 -6.475 3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.332 -5.174 2.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.811 -6.738 2.479 1.00 0.00 H new ATOM 178 N CYS A 15 -1.805 -0.725 0.001 1.00 0.00 N ATOM 179 CA CYS A 15 -0.505 -0.180 -0.371 1.00 0.00 C ATOM 180 C CYS A 15 0.471 -1.297 -0.729 1.00 0.00 C ATOM 181 O CYS A 15 0.808 -2.133 0.110 1.00 0.00 O ATOM 182 CB CYS A 15 0.064 0.663 0.771 1.00 0.00 C ATOM 183 SG CYS A 15 1.688 1.405 0.410 1.00 0.00 S ATOM 0 H CYS A 15 -1.996 -0.712 1.003 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.642 0.453 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.642 1.459 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.151 0.039 1.660 1.00 0.00 H new ATOM 188 N SER A 16 0.922 -1.305 -1.979 1.00 0.00 N ATOM 189 CA SER A 16 1.856 -2.320 -2.449 1.00 0.00 C ATOM 190 C SER A 16 3.298 -1.850 -2.284 1.00 0.00 C ATOM 191 O SER A 16 4.140 -2.079 -3.152 1.00 0.00 O ATOM 192 CB SER A 16 1.582 -2.656 -3.916 1.00 0.00 C ATOM 193 OG SER A 16 2.362 -3.761 -4.341 1.00 0.00 O ATOM 0 H SER A 16 0.655 -0.619 -2.685 1.00 0.00 H new ATOM 0 HA SER A 16 1.713 -3.216 -1.846 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.524 -2.881 -4.049 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.804 -1.789 -4.538 1.00 0.00 H new ATOM 0 HG SER A 16 3.313 -3.553 -4.227 1.00 0.00 H new ATOM 199 N GLU A 17 3.575 -1.192 -1.163 1.00 0.00 N ATOM 200 CA GLU A 17 4.914 -0.688 -0.884 1.00 0.00 C ATOM 201 C GLU A 17 5.369 -1.098 0.514 1.00 0.00 C ATOM 202 O GLU A 17 6.537 -1.426 0.728 1.00 0.00 O ATOM 203 CB GLU A 17 4.948 0.836 -1.017 1.00 0.00 C ATOM 204 CG GLU A 17 4.522 1.337 -2.386 1.00 0.00 C ATOM 205 CD GLU A 17 3.963 2.746 -2.344 1.00 0.00 C ATOM 206 OE1 GLU A 17 2.794 2.907 -1.936 1.00 0.00 O ATOM 207 OE2 GLU A 17 4.693 3.686 -2.719 1.00 0.00 O ATOM 0 H GLU A 17 2.890 -0.996 -0.433 1.00 0.00 H new ATOM 0 HA GLU A 17 5.598 -1.124 -1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.296 1.273 -0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.958 1.188 -0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.377 1.310 -3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.770 0.664 -2.797 1.00 0.00 H new ATOM 214 N CYS A 18 4.439 -1.076 1.463 1.00 0.00 N ATOM 215 CA CYS A 18 4.743 -1.443 2.841 1.00 0.00 C ATOM 216 C CYS A 18 3.801 -2.540 3.331 1.00 0.00 C ATOM 217 O CYS A 18 4.231 -3.507 3.958 1.00 0.00 O ATOM 218 CB CYS A 18 4.637 -0.219 3.752 1.00 0.00 C ATOM 219 SG CYS A 18 2.949 0.451 3.904 1.00 0.00 S ATOM 0 H CYS A 18 3.468 -0.808 1.303 1.00 0.00 H new ATOM 0 HA CYS A 18 5.764 -1.823 2.874 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.001 -0.485 4.744 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.294 0.563 3.370 1.00 0.00 H new ATOM 224 N GLY A 19 2.514 -2.381 3.040 1.00 0.00 N ATOM 225 CA GLY A 19 1.532 -3.364 3.458 1.00 0.00 C ATOM 226 C GLY A 19 0.431 -2.759 4.307 1.00 0.00 C ATOM 227 O GLY A 19 -0.039 -3.379 5.261 1.00 0.00 O ATOM 0 H GLY A 19 2.134 -1.589 2.522 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.092 -3.831 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.030 -4.153 4.022 1.00 0.00 H new ATOM 231 N LYS A 20 0.020 -1.544 3.963 1.00 0.00 N ATOM 232 CA LYS A 20 -1.031 -0.853 4.700 1.00 0.00 C ATOM 233 C LYS A 20 -2.225 -0.560 3.797 1.00 0.00 C ATOM 234 O LYS A 20 -2.082 0.059 2.743 1.00 0.00 O ATOM 235 CB LYS A 20 -0.495 0.451 5.293 1.00 0.00 C ATOM 236 CG LYS A 20 0.164 0.276 6.651 1.00 0.00 C ATOM 237 CD LYS A 20 1.053 1.459 6.996 1.00 0.00 C ATOM 238 CE LYS A 20 1.781 1.243 8.314 1.00 0.00 C ATOM 239 NZ LYS A 20 0.986 1.732 9.474 1.00 0.00 N ATOM 0 H LYS A 20 0.399 -1.016 3.177 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.360 -1.504 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.227 0.885 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.315 1.163 5.386 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.603 0.161 7.417 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.757 -0.639 6.654 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.780 1.614 6.199 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.449 2.364 7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.994 0.182 8.441 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.740 1.760 8.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.517 1.567 10.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.804 2.750 9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.081 1.221 9.515 1.00 0.00 H new ATOM 253 N ALA A 21 -3.404 -1.007 4.219 1.00 0.00 N ATOM 254 CA ALA A 21 -4.623 -0.789 3.450 1.00 0.00 C ATOM 255 C ALA A 21 -5.459 0.334 4.054 1.00 0.00 C ATOM 256 O ALA A 21 -5.295 0.685 5.223 1.00 0.00 O ATOM 257 CB ALA A 21 -5.436 -2.073 3.374 1.00 0.00 C ATOM 0 H ALA A 21 -3.540 -1.522 5.089 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.338 -0.492 2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.343 -1.895 2.797 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.844 -2.850 2.890 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.703 -2.395 4.381 1.00 0.00 H new ATOM 263 N PHE A 22 -6.357 0.895 3.251 1.00 0.00 N ATOM 264 CA PHE A 22 -7.218 1.981 3.706 1.00 0.00 C ATOM 265 C PHE A 22 -8.635 1.815 3.163 1.00 0.00 C ATOM 266 O PHE A 22 -8.832 1.598 1.967 1.00 0.00 O ATOM 267 CB PHE A 22 -6.647 3.331 3.268 1.00 0.00 C ATOM 268 CG PHE A 22 -5.195 3.506 3.608 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.212 2.914 2.833 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.813 4.263 4.704 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.874 3.073 3.143 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.477 4.427 5.019 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.506 3.830 4.238 1.00 0.00 C ATOM 0 H PHE A 22 -6.508 0.616 2.282 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.258 1.948 4.795 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.775 3.439 2.191 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.221 4.129 3.739 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.494 2.321 1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.568 4.730 5.319 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.118 2.606 2.530 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.192 5.021 5.875 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.462 3.955 4.483 1.00 0.00 H new ATOM 283 N HIS A 23 -9.618 1.918 4.052 1.00 0.00 N ATOM 284 CA HIS A 23 -11.017 1.779 3.663 1.00 0.00 C ATOM 285 C HIS A 23 -11.376 2.773 2.562 1.00 0.00 C ATOM 286 O HIS A 23 -12.191 2.478 1.688 1.00 0.00 O ATOM 287 CB HIS A 23 -11.928 1.990 4.873 1.00 0.00 C ATOM 288 CG HIS A 23 -12.011 3.417 5.319 1.00 0.00 C ATOM 289 ND1 HIS A 23 -10.900 4.189 5.586 1.00 0.00 N ATOM 290 CD2 HIS A 23 -13.083 4.214 5.541 1.00 0.00 C ATOM 291 CE1 HIS A 23 -11.285 5.397 5.956 1.00 0.00 C ATOM 292 NE2 HIS A 23 -12.605 5.439 5.937 1.00 0.00 N ATOM 0 H HIS A 23 -9.472 2.097 5.045 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.163 0.769 3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.930 1.635 4.630 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.566 1.380 5.701 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.121 3.938 5.428 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.631 6.212 6.228 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -13.176 6.249 6.177 1.00 0.00 H new ATOM 300 N ARG A 24 -10.763 3.951 2.612 1.00 0.00 N ATOM 301 CA ARG A 24 -11.019 4.989 1.621 1.00 0.00 C ATOM 302 C ARG A 24 -9.777 5.250 0.773 1.00 0.00 C ATOM 303 O ARG A 24 -8.652 5.002 1.209 1.00 0.00 O ATOM 304 CB ARG A 24 -11.462 6.282 2.308 1.00 0.00 C ATOM 305 CG ARG A 24 -12.967 6.386 2.496 1.00 0.00 C ATOM 306 CD ARG A 24 -13.397 7.821 2.758 1.00 0.00 C ATOM 307 NE ARG A 24 -12.497 8.502 3.685 1.00 0.00 N ATOM 308 CZ ARG A 24 -12.765 9.679 4.239 1.00 0.00 C ATOM 309 NH1 ARG A 24 -13.903 10.302 3.962 1.00 0.00 N ATOM 310 NH2 ARG A 24 -11.896 10.235 5.073 1.00 0.00 N ATOM 0 H ARG A 24 -10.085 4.210 3.329 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.818 4.642 0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.977 6.351 3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.118 7.133 1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.473 6.010 1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.275 5.755 3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.428 8.368 1.816 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.409 7.828 3.164 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.614 8.049 3.920 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.574 9.877 3.322 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.107 11.206 4.389 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.021 9.759 5.290 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.103 11.139 5.498 1.00 0.00 H new ATOM 324 N HIS A 25 -9.989 5.751 -0.440 1.00 0.00 N ATOM 325 CA HIS A 25 -8.887 6.046 -1.348 1.00 0.00 C ATOM 326 C HIS A 25 -8.169 7.327 -0.934 1.00 0.00 C ATOM 327 O HIS A 25 -6.940 7.369 -0.868 1.00 0.00 O ATOM 328 CB HIS A 25 -9.402 6.177 -2.782 1.00 0.00 C ATOM 329 CG HIS A 25 -8.367 6.668 -3.747 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.678 7.385 -4.883 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.020 6.543 -3.740 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.567 7.679 -5.534 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.546 7.180 -4.861 1.00 0.00 N ATOM 0 H HIS A 25 -10.913 5.961 -0.816 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.177 5.221 -1.298 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.769 5.207 -3.118 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.251 6.860 -2.794 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.428 6.037 -2.992 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.504 8.233 -6.459 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.565 7.255 -5.130 1.00 0.00 H new ATOM 341 N THR A 26 -8.944 8.371 -0.657 1.00 0.00 N ATOM 342 CA THR A 26 -8.383 9.653 -0.251 1.00 0.00 C ATOM 343 C THR A 26 -7.278 9.467 0.783 1.00 0.00 C ATOM 344 O THR A 26 -6.328 10.248 0.838 1.00 0.00 O ATOM 345 CB THR A 26 -9.465 10.581 0.332 1.00 0.00 C ATOM 346 OG1 THR A 26 -8.888 11.840 0.696 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.122 9.948 1.550 1.00 0.00 C ATOM 0 H THR A 26 -9.963 8.353 -0.707 1.00 0.00 H new ATOM 0 HA THR A 26 -7.965 10.113 -1.147 1.00 0.00 H new ATOM 0 HB THR A 26 -10.226 10.738 -0.432 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.583 12.424 1.064 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.883 10.622 1.944 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.586 9.004 1.264 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.368 9.764 2.316 1.00 0.00 H new ATOM 355 N HIS A 27 -7.409 8.428 1.601 1.00 0.00 N ATOM 356 CA HIS A 27 -6.419 8.139 2.633 1.00 0.00 C ATOM 357 C HIS A 27 -5.183 7.479 2.031 1.00 0.00 C ATOM 358 O HIS A 27 -4.053 7.882 2.310 1.00 0.00 O ATOM 359 CB HIS A 27 -7.022 7.234 3.708 1.00 0.00 C ATOM 360 CG HIS A 27 -7.756 7.982 4.779 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.143 7.405 5.970 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.171 9.269 4.833 1.00 0.00 C ATOM 363 CE1 HIS A 27 -8.766 8.304 6.710 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.796 9.444 6.044 1.00 0.00 N ATOM 0 H HIS A 27 -8.190 7.773 1.570 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.119 9.083 3.089 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.705 6.528 3.236 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.225 6.648 4.166 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.036 10.019 4.067 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.181 8.136 7.693 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.215 10.313 6.375 1.00 0.00 H new ATOM 372 N LEU A 28 -5.404 6.462 1.204 1.00 0.00 N ATOM 373 CA LEU A 28 -4.307 5.746 0.563 1.00 0.00 C ATOM 374 C LEU A 28 -3.476 6.685 -0.305 1.00 0.00 C ATOM 375 O LEU A 28 -2.256 6.755 -0.169 1.00 0.00 O ATOM 376 CB LEU A 28 -4.851 4.596 -0.287 1.00 0.00 C ATOM 377 CG LEU A 28 -3.861 3.951 -1.257 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.989 2.936 -0.534 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.600 3.295 -2.415 1.00 0.00 C ATOM 0 H LEU A 28 -6.332 6.115 0.962 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.665 5.341 1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.229 3.823 0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.702 4.965 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.215 4.731 -1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.291 2.487 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.432 3.434 0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.618 2.158 -0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.880 2.841 -3.096 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.270 2.526 -2.030 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.180 4.047 -2.950 1.00 0.00 H new ATOM 391 N ASN A 29 -4.148 7.407 -1.197 1.00 0.00 N ATOM 392 CA ASN A 29 -3.471 8.345 -2.086 1.00 0.00 C ATOM 393 C ASN A 29 -2.581 9.299 -1.296 1.00 0.00 C ATOM 394 O ASN A 29 -1.474 9.626 -1.722 1.00 0.00 O ATOM 395 CB ASN A 29 -4.496 9.140 -2.898 1.00 0.00 C ATOM 396 CG ASN A 29 -3.845 10.024 -3.943 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.653 9.899 -4.224 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.627 10.925 -4.526 1.00 0.00 N ATOM 0 H ASN A 29 -5.159 7.361 -1.323 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.843 7.772 -2.767 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.183 8.449 -3.387 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.090 9.756 -2.224 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.245 11.548 -5.237 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.610 10.994 -4.262 1.00 0.00 H new ATOM 405 N GLU A 30 -3.073 9.740 -0.142 1.00 0.00 N ATOM 406 CA GLU A 30 -2.322 10.657 0.707 1.00 0.00 C ATOM 407 C GLU A 30 -1.247 9.912 1.494 1.00 0.00 C ATOM 408 O GLU A 30 -0.251 10.501 1.917 1.00 0.00 O ATOM 409 CB GLU A 30 -3.263 11.383 1.670 1.00 0.00 C ATOM 410 CG GLU A 30 -2.544 12.093 2.804 1.00 0.00 C ATOM 411 CD GLU A 30 -3.292 13.318 3.293 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.442 13.166 3.755 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.727 14.429 3.213 1.00 0.00 O ATOM 0 H GLU A 30 -3.987 9.477 0.226 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.835 11.391 0.064 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.850 12.111 1.111 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.965 10.663 2.091 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.408 11.399 3.634 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.549 12.389 2.470 1.00 0.00 H new ATOM 420 N HIS A 31 -1.455 8.613 1.685 1.00 0.00 N ATOM 421 CA HIS A 31 -0.504 7.787 2.421 1.00 0.00 C ATOM 422 C HIS A 31 0.776 7.585 1.616 1.00 0.00 C ATOM 423 O HIS A 31 1.869 7.914 2.077 1.00 0.00 O ATOM 424 CB HIS A 31 -1.128 6.432 2.758 1.00 0.00 C ATOM 425 CG HIS A 31 -0.119 5.365 3.051 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.591 5.304 4.231 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.296 4.312 2.309 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.401 4.260 4.202 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.240 3.641 3.046 1.00 0.00 N ATOM 0 H HIS A 31 -2.273 8.110 1.341 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.252 8.303 3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.784 6.548 3.621 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.752 6.111 1.924 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.505 5.962 5.006 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.051 4.049 1.321 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.079 3.964 4.989 1.00 0.00 H new ATOM 437 N ARG A 32 0.633 7.040 0.412 1.00 0.00 N ATOM 438 CA ARG A 32 1.778 6.792 -0.455 1.00 0.00 C ATOM 439 C ARG A 32 2.788 7.931 -0.362 1.00 0.00 C ATOM 440 O ARG A 32 3.984 7.733 -0.578 1.00 0.00 O ATOM 441 CB ARG A 32 1.319 6.621 -1.905 1.00 0.00 C ATOM 442 CG ARG A 32 0.517 5.352 -2.144 1.00 0.00 C ATOM 443 CD ARG A 32 -0.403 5.493 -3.347 1.00 0.00 C ATOM 444 NE ARG A 32 -0.656 4.209 -3.996 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.614 4.017 -4.896 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.404 5.020 -5.253 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.782 2.820 -5.442 1.00 0.00 N ATOM 0 H ARG A 32 -0.265 6.762 0.015 1.00 0.00 H new ATOM 0 HA ARG A 32 2.261 5.873 -0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.714 7.482 -2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.193 6.616 -2.556 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.197 4.515 -2.301 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.074 5.121 -1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.349 5.932 -3.030 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.043 6.181 -4.066 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.065 3.417 -3.744 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.277 5.942 -4.836 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.139 4.869 -5.944 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.175 2.046 -5.171 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.518 2.673 -6.133 1.00 0.00 H new ATOM 461 N ARG A 33 2.299 9.124 -0.038 1.00 0.00 N ATOM 462 CA ARG A 33 3.158 10.295 0.082 1.00 0.00 C ATOM 463 C ARG A 33 4.389 9.982 0.928 1.00 0.00 C ATOM 464 O ARG A 33 5.514 10.309 0.550 1.00 0.00 O ATOM 465 CB ARG A 33 2.384 11.461 0.701 1.00 0.00 C ATOM 466 CG ARG A 33 1.410 12.123 -0.259 1.00 0.00 C ATOM 467 CD ARG A 33 0.633 11.093 -1.064 1.00 0.00 C ATOM 468 NE ARG A 33 -0.244 11.717 -2.051 1.00 0.00 N ATOM 469 CZ ARG A 33 0.173 12.150 -3.236 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.448 12.025 -3.579 1.00 0.00 N ATOM 471 NH2 ARG A 33 -0.685 12.707 -4.080 1.00 0.00 N ATOM 0 H ARG A 33 1.312 9.304 0.146 1.00 0.00 H new ATOM 0 HA ARG A 33 3.487 10.577 -0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.835 11.101 1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.093 12.208 1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.715 12.749 0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.955 12.780 -0.937 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.331 10.426 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.038 10.478 -0.388 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.231 11.826 -1.818 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.110 11.596 -2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.766 12.358 -4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.667 12.804 -3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.363 13.039 -4.989 1.00 0.00 H new ATOM 485 N ILE A 34 4.167 9.347 2.074 1.00 0.00 N ATOM 486 CA ILE A 34 5.257 8.989 2.972 1.00 0.00 C ATOM 487 C ILE A 34 6.271 8.088 2.275 1.00 0.00 C ATOM 488 O ILE A 34 7.434 8.019 2.674 1.00 0.00 O ATOM 489 CB ILE A 34 4.737 8.276 4.234 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.164 6.904 3.871 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.685 9.128 4.928 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.300 5.881 4.977 1.00 0.00 C ATOM 0 H ILE A 34 3.242 9.070 2.402 1.00 0.00 H new ATOM 0 HA ILE A 34 5.742 9.920 3.265 1.00 0.00 H new ATOM 0 HB ILE A 34 5.571 8.131 4.921 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.110 7.015 3.617 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.669 6.533 2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.327 8.611 5.818 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.123 10.084 5.215 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.850 9.301 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.873 4.933 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.354 5.741 5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.771 6.231 5.863 1.00 0.00 H new ATOM 504 N HIS A 35 5.823 7.401 1.229 1.00 0.00 N ATOM 505 CA HIS A 35 6.692 6.506 0.474 1.00 0.00 C ATOM 506 C HIS A 35 7.405 7.258 -0.646 1.00 0.00 C ATOM 507 O HIS A 35 8.400 6.781 -1.194 1.00 0.00 O ATOM 508 CB HIS A 35 5.883 5.347 -0.109 1.00 0.00 C ATOM 509 CG HIS A 35 5.413 4.366 0.921 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.185 3.975 1.995 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.241 3.699 1.039 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.509 3.108 2.727 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.326 2.924 2.169 1.00 0.00 N ATOM 0 H HIS A 35 4.864 7.447 0.885 1.00 0.00 H new ATOM 0 HA HIS A 35 7.443 6.108 1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.018 5.748 -0.638 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.493 4.824 -0.846 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.130 4.304 2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.396 3.764 0.369 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.863 2.631 3.629 1.00 0.00 H new ATOM 521 N THR A 36 6.889 8.436 -0.983 1.00 0.00 N ATOM 522 CA THR A 36 7.474 9.253 -2.039 1.00 0.00 C ATOM 523 C THR A 36 7.949 10.596 -1.496 1.00 0.00 C ATOM 524 O THR A 36 7.450 11.648 -1.892 1.00 0.00 O ATOM 525 CB THR A 36 6.470 9.500 -3.180 1.00 0.00 C ATOM 526 OG1 THR A 36 7.036 10.393 -4.146 1.00 0.00 O ATOM 527 CG2 THR A 36 5.172 10.082 -2.642 1.00 0.00 C ATOM 0 H THR A 36 6.067 8.846 -0.540 1.00 0.00 H new ATOM 0 HA THR A 36 8.328 8.700 -2.430 1.00 0.00 H new ATOM 0 HB THR A 36 6.251 8.544 -3.655 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.266 11.241 -3.712 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.478 10.248 -3.466 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.729 9.386 -1.930 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.377 11.030 -2.144 1.00 0.00 H new ATOM 535 N GLY A 37 8.917 10.552 -0.585 1.00 0.00 N ATOM 536 CA GLY A 37 9.444 11.772 -0.003 1.00 0.00 C ATOM 537 C GLY A 37 10.904 11.993 -0.342 1.00 0.00 C ATOM 538 O GLY A 37 11.331 13.125 -0.573 1.00 0.00 O ATOM 0 H GLY A 37 9.345 9.693 -0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.860 12.621 -0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.328 11.734 1.080 1.00 0.00 H new ATOM 542 N TYR A 38 11.674 10.911 -0.370 1.00 0.00 N ATOM 543 CA TYR A 38 13.097 10.992 -0.679 1.00 0.00 C ATOM 544 C TYR A 38 13.373 10.521 -2.103 1.00 0.00 C ATOM 545 O TYR A 38 12.920 9.452 -2.514 1.00 0.00 O ATOM 546 CB TYR A 38 13.904 10.153 0.313 1.00 0.00 C ATOM 547 CG TYR A 38 15.203 9.627 -0.255 1.00 0.00 C ATOM 548 CD1 TYR A 38 15.242 8.429 -0.956 1.00 0.00 C ATOM 549 CD2 TYR A 38 16.390 10.330 -0.090 1.00 0.00 C ATOM 550 CE1 TYR A 38 16.427 7.945 -1.476 1.00 0.00 C ATOM 551 CE2 TYR A 38 17.579 9.854 -0.608 1.00 0.00 C ATOM 552 CZ TYR A 38 17.593 8.661 -1.300 1.00 0.00 C ATOM 553 OH TYR A 38 18.774 8.182 -1.818 1.00 0.00 O ATOM 0 H TYR A 38 11.337 9.967 -0.182 1.00 0.00 H new ATOM 0 HA TYR A 38 13.402 12.035 -0.595 1.00 0.00 H new ATOM 0 HB2 TYR A 38 14.121 10.756 1.194 1.00 0.00 H new ATOM 0 HB3 TYR A 38 13.295 9.312 0.644 1.00 0.00 H new ATOM 0 HD1 TYR A 38 14.331 7.866 -1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 38 16.383 11.264 0.452 1.00 0.00 H new ATOM 0 HE1 TYR A 38 16.440 7.011 -2.018 1.00 0.00 H new ATOM 0 HE2 TYR A 38 18.493 10.413 -0.472 1.00 0.00 H new ATOM 0 HH TYR A 38 19.500 8.805 -1.607 1.00 0.00 H new ATOM 563 N ARG A 39 14.119 11.326 -2.852 1.00 0.00 N ATOM 564 CA ARG A 39 14.456 10.993 -4.230 1.00 0.00 C ATOM 565 C ARG A 39 15.947 10.699 -4.370 1.00 0.00 C ATOM 566 O ARG A 39 16.781 11.234 -3.640 1.00 0.00 O ATOM 567 CB ARG A 39 14.062 12.139 -5.165 1.00 0.00 C ATOM 568 CG ARG A 39 12.561 12.280 -5.356 1.00 0.00 C ATOM 569 CD ARG A 39 12.036 11.297 -6.391 1.00 0.00 C ATOM 570 NE ARG A 39 10.810 11.773 -7.025 1.00 0.00 N ATOM 571 CZ ARG A 39 10.222 11.155 -8.044 1.00 0.00 C ATOM 572 NH1 ARG A 39 10.745 10.043 -8.541 1.00 0.00 N ATOM 573 NH2 ARG A 39 9.107 11.650 -8.567 1.00 0.00 N ATOM 0 H ARG A 39 14.502 12.214 -2.527 1.00 0.00 H new ATOM 0 HA ARG A 39 13.899 10.098 -4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 39 14.459 13.073 -4.768 1.00 0.00 H new ATOM 0 HB3 ARG A 39 14.530 11.981 -6.137 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.055 12.114 -4.405 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.327 13.298 -5.668 1.00 0.00 H new ATOM 0 HD2 ARG A 39 12.798 11.132 -7.153 1.00 0.00 H new ATOM 0 HD3 ARG A 39 11.848 10.335 -5.915 1.00 0.00 H new ATOM 0 HE ARG A 39 10.381 12.626 -6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.601 9.659 -8.141 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.291 9.571 -9.323 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.701 12.505 -8.187 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.656 11.175 -9.349 1.00 0.00 H new ATOM 587 N PRO A 40 16.290 9.826 -5.329 1.00 0.00 N ATOM 588 CA PRO A 40 17.681 9.440 -5.587 1.00 0.00 C ATOM 589 C PRO A 40 18.495 10.578 -6.193 1.00 0.00 C ATOM 590 O PRO A 40 18.041 11.721 -6.244 1.00 0.00 O ATOM 591 CB PRO A 40 17.550 8.286 -6.583 1.00 0.00 C ATOM 592 CG PRO A 40 16.246 8.520 -7.265 1.00 0.00 C ATOM 593 CD PRO A 40 15.348 9.149 -6.236 1.00 0.00 C ATOM 0 HA PRO A 40 18.207 9.172 -4.671 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.375 8.283 -7.296 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.564 7.322 -6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.369 9.174 -8.128 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.824 7.584 -7.632 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.650 9.853 -6.689 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.752 8.402 -5.712 1.00 0.00 H new ATOM 601 N SER A 41 19.701 10.257 -6.653 1.00 0.00 N ATOM 602 CA SER A 41 20.580 11.254 -7.253 1.00 0.00 C ATOM 603 C SER A 41 21.006 10.828 -8.655 1.00 0.00 C ATOM 604 O SER A 41 22.165 10.982 -9.037 1.00 0.00 O ATOM 605 CB SER A 41 21.814 11.470 -6.376 1.00 0.00 C ATOM 606 OG SER A 41 22.496 12.659 -6.739 1.00 0.00 O ATOM 0 H SER A 41 20.091 9.315 -6.621 1.00 0.00 H new ATOM 0 HA SER A 41 20.029 12.191 -7.328 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.515 11.524 -5.329 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.486 10.617 -6.472 1.00 0.00 H new ATOM 0 HG SER A 41 22.702 12.638 -7.697 1.00 0.00 H new ATOM 612 N GLY A 42 20.058 10.290 -9.417 1.00 0.00 N ATOM 613 CA GLY A 42 20.354 9.850 -10.768 1.00 0.00 C ATOM 614 C GLY A 42 19.973 8.402 -11.002 1.00 0.00 C ATOM 615 O GLY A 42 18.848 8.088 -11.391 1.00 0.00 O ATOM 0 H GLY A 42 19.091 10.151 -9.123 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.821 10.482 -11.478 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.419 9.979 -10.964 1.00 0.00 H new ATOM 619 N PRO A 43 20.927 7.489 -10.763 1.00 0.00 N ATOM 620 CA PRO A 43 20.710 6.051 -10.945 1.00 0.00 C ATOM 621 C PRO A 43 19.759 5.472 -9.903 1.00 0.00 C ATOM 622 O PRO A 43 19.985 5.606 -8.700 1.00 0.00 O ATOM 623 CB PRO A 43 22.111 5.457 -10.778 1.00 0.00 C ATOM 624 CG PRO A 43 22.842 6.441 -9.931 1.00 0.00 C ATOM 625 CD PRO A 43 22.291 7.792 -10.297 1.00 0.00 C ATOM 0 HA PRO A 43 20.249 5.827 -11.907 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.071 4.477 -10.302 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.602 5.323 -11.742 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.692 6.232 -8.872 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.915 6.394 -10.116 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.283 8.468 -9.442 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.885 8.271 -11.076 1.00 0.00 H new ATOM 633 N SER A 44 18.695 4.829 -10.372 1.00 0.00 N ATOM 634 CA SER A 44 17.707 4.232 -9.481 1.00 0.00 C ATOM 635 C SER A 44 18.388 3.471 -8.348 1.00 0.00 C ATOM 636 O SER A 44 18.188 3.775 -7.172 1.00 0.00 O ATOM 637 CB SER A 44 16.787 3.292 -10.261 1.00 0.00 C ATOM 638 OG SER A 44 15.707 4.002 -10.842 1.00 0.00 O ATOM 0 H SER A 44 18.495 4.708 -11.365 1.00 0.00 H new ATOM 0 HA SER A 44 17.111 5.036 -9.049 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.356 2.786 -11.041 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.402 2.519 -9.595 1.00 0.00 H new ATOM 0 HG SER A 44 15.134 3.379 -11.337 1.00 0.00 H new ATOM 644 N SER A 45 19.195 2.478 -8.711 1.00 0.00 N ATOM 645 CA SER A 45 19.903 1.670 -7.725 1.00 0.00 C ATOM 646 C SER A 45 20.770 2.546 -6.826 1.00 0.00 C ATOM 647 O SER A 45 21.669 3.240 -7.296 1.00 0.00 O ATOM 648 CB SER A 45 20.771 0.621 -8.424 1.00 0.00 C ATOM 649 OG SER A 45 21.705 1.232 -9.297 1.00 0.00 O ATOM 0 H SER A 45 19.374 2.214 -9.680 1.00 0.00 H new ATOM 0 HA SER A 45 19.162 1.165 -7.105 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.300 0.027 -7.679 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.137 -0.064 -8.987 1.00 0.00 H new ATOM 0 HG SER A 45 21.895 2.142 -8.987 1.00 0.00 H new ATOM 655 N GLY A 46 20.491 2.507 -5.526 1.00 0.00 N ATOM 656 CA GLY A 46 21.253 3.301 -4.580 1.00 0.00 C ATOM 657 C GLY A 46 20.381 3.908 -3.499 1.00 0.00 C ATOM 658 O GLY A 46 19.195 3.588 -3.435 1.00 0.00 O ATOM 0 H GLY A 46 19.751 1.940 -5.112 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.017 2.676 -4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.772 4.097 -5.114 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.422 2.205 2.538 1.00 0.00 ZN