USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 315 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 Set 1.1: A 24 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Set 1.2: A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -160:sc= -0.0168 (180deg=-0.554) USER MOD Set 2.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 146:sc= 0.00289 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 THR OG1 : rot 180:sc= -0.0878 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.74 K(o=-0.74,f=0.79) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.834 K(o=-0.83,f=-2.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -145:sc= 1.25 (180deg=0.638) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -54:sc= 0.278 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.598 15.289 -6.047 1.00 0.00 N ATOM 2 CA GLY A 1 -24.414 14.980 -7.206 1.00 0.00 C ATOM 3 C GLY A 1 -25.820 14.558 -6.829 1.00 0.00 C ATOM 4 O GLY A 1 -26.013 13.790 -5.886 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.613 15.014 -6.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.642 16.310 -5.854 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.954 14.765 -5.222 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.462 15.854 -7.856 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.940 14.183 -7.778 1.00 0.00 H new ATOM 8 N SER A 2 -26.806 15.061 -7.566 1.00 0.00 N ATOM 9 CA SER A 2 -28.202 14.735 -7.300 1.00 0.00 C ATOM 10 C SER A 2 -28.487 13.270 -7.614 1.00 0.00 C ATOM 11 O SER A 2 -27.938 12.708 -8.562 1.00 0.00 O ATOM 12 CB SER A 2 -29.124 15.634 -8.126 1.00 0.00 C ATOM 13 OG SER A 2 -29.398 16.846 -7.444 1.00 0.00 O ATOM 0 H SER A 2 -26.663 15.696 -8.352 1.00 0.00 H new ATOM 0 HA SER A 2 -28.394 14.905 -6.241 1.00 0.00 H new ATOM 0 HB2 SER A 2 -28.660 15.851 -9.088 1.00 0.00 H new ATOM 0 HB3 SER A 2 -30.057 15.111 -8.334 1.00 0.00 H new ATOM 0 HG SER A 2 -29.988 17.404 -7.993 1.00 0.00 H new ATOM 19 N SER A 3 -29.351 12.656 -6.812 1.00 0.00 N ATOM 20 CA SER A 3 -29.708 11.255 -7.001 1.00 0.00 C ATOM 21 C SER A 3 -29.842 10.924 -8.484 1.00 0.00 C ATOM 22 O SER A 3 -30.650 11.521 -9.194 1.00 0.00 O ATOM 23 CB SER A 3 -31.017 10.937 -6.275 1.00 0.00 C ATOM 24 OG SER A 3 -31.390 9.583 -6.465 1.00 0.00 O ATOM 0 H SER A 3 -29.817 13.107 -6.025 1.00 0.00 H new ATOM 0 HA SER A 3 -28.910 10.643 -6.580 1.00 0.00 H new ATOM 0 HB2 SER A 3 -30.904 11.140 -5.210 1.00 0.00 H new ATOM 0 HB3 SER A 3 -31.808 11.590 -6.642 1.00 0.00 H new ATOM 0 HG SER A 3 -32.228 9.405 -5.990 1.00 0.00 H new ATOM 30 N GLY A 4 -29.043 9.967 -8.945 1.00 0.00 N ATOM 31 CA GLY A 4 -29.087 9.572 -10.341 1.00 0.00 C ATOM 32 C GLY A 4 -28.775 8.102 -10.538 1.00 0.00 C ATOM 33 O GLY A 4 -29.396 7.240 -9.916 1.00 0.00 O ATOM 0 H GLY A 4 -28.366 9.458 -8.377 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -30.076 9.788 -10.745 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -28.374 10.171 -10.907 1.00 0.00 H new ATOM 37 N SER A 5 -27.812 7.814 -11.408 1.00 0.00 N ATOM 38 CA SER A 5 -27.423 6.437 -11.689 1.00 0.00 C ATOM 39 C SER A 5 -26.006 6.161 -11.196 1.00 0.00 C ATOM 40 O SER A 5 -25.121 7.009 -11.311 1.00 0.00 O ATOM 41 CB SER A 5 -27.516 6.155 -13.190 1.00 0.00 C ATOM 42 OG SER A 5 -27.136 4.822 -13.483 1.00 0.00 O ATOM 0 H SER A 5 -27.287 8.516 -11.930 1.00 0.00 H new ATOM 0 HA SER A 5 -28.109 5.777 -11.158 1.00 0.00 H new ATOM 0 HB2 SER A 5 -28.536 6.330 -13.533 1.00 0.00 H new ATOM 0 HB3 SER A 5 -26.873 6.847 -13.734 1.00 0.00 H new ATOM 0 HG SER A 5 -27.206 4.667 -14.448 1.00 0.00 H new ATOM 48 N SER A 6 -25.799 4.969 -10.646 1.00 0.00 N ATOM 49 CA SER A 6 -24.491 4.581 -10.130 1.00 0.00 C ATOM 50 C SER A 6 -24.050 3.245 -10.720 1.00 0.00 C ATOM 51 O SER A 6 -24.875 2.388 -11.032 1.00 0.00 O ATOM 52 CB SER A 6 -24.528 4.491 -8.604 1.00 0.00 C ATOM 53 OG SER A 6 -25.192 3.314 -8.178 1.00 0.00 O ATOM 0 H SER A 6 -26.520 4.255 -10.546 1.00 0.00 H new ATOM 0 HA SER A 6 -23.770 5.344 -10.424 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.511 4.501 -8.211 1.00 0.00 H new ATOM 0 HB3 SER A 6 -25.035 5.366 -8.197 1.00 0.00 H new ATOM 0 HG SER A 6 -25.201 3.279 -7.199 1.00 0.00 H new ATOM 59 N GLY A 7 -22.739 3.075 -10.869 1.00 0.00 N ATOM 60 CA GLY A 7 -22.209 1.842 -11.420 1.00 0.00 C ATOM 61 C GLY A 7 -20.725 1.680 -11.157 1.00 0.00 C ATOM 62 O GLY A 7 -19.903 1.863 -12.056 1.00 0.00 O ATOM 0 H GLY A 7 -22.035 3.769 -10.618 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.745 0.996 -10.991 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.389 1.821 -12.495 1.00 0.00 H new ATOM 66 N THR A 8 -20.379 1.337 -9.920 1.00 0.00 N ATOM 67 CA THR A 8 -18.984 1.154 -9.540 1.00 0.00 C ATOM 68 C THR A 8 -18.860 0.230 -8.333 1.00 0.00 C ATOM 69 O THR A 8 -19.631 0.332 -7.380 1.00 0.00 O ATOM 70 CB THR A 8 -18.309 2.499 -9.214 1.00 0.00 C ATOM 71 OG1 THR A 8 -18.344 3.356 -10.361 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.867 2.289 -8.776 1.00 0.00 C ATOM 0 H THR A 8 -21.046 1.180 -9.164 1.00 0.00 H new ATOM 0 HA THR A 8 -18.481 0.702 -10.394 1.00 0.00 H new ATOM 0 HB THR A 8 -18.857 2.966 -8.395 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.914 4.210 -10.145 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.411 3.253 -8.551 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.845 1.661 -7.886 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.311 1.803 -9.577 1.00 0.00 H new ATOM 80 N GLY A 9 -17.883 -0.670 -8.381 1.00 0.00 N ATOM 81 CA GLY A 9 -17.675 -1.598 -7.285 1.00 0.00 C ATOM 82 C GLY A 9 -17.474 -3.023 -7.762 1.00 0.00 C ATOM 83 O GLY A 9 -16.734 -3.269 -8.715 1.00 0.00 O ATOM 0 H GLY A 9 -17.232 -0.773 -9.159 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.805 -1.285 -6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.533 -1.560 -6.613 1.00 0.00 H new ATOM 87 N LYS A 10 -18.134 -3.966 -7.097 1.00 0.00 N ATOM 88 CA LYS A 10 -18.024 -5.375 -7.457 1.00 0.00 C ATOM 89 C LYS A 10 -16.592 -5.870 -7.289 1.00 0.00 C ATOM 90 O LYS A 10 -16.066 -6.584 -8.143 1.00 0.00 O ATOM 91 CB LYS A 10 -18.484 -5.590 -8.901 1.00 0.00 C ATOM 92 CG LYS A 10 -19.967 -5.892 -9.029 1.00 0.00 C ATOM 93 CD LYS A 10 -20.813 -4.663 -8.741 1.00 0.00 C ATOM 94 CE LYS A 10 -20.887 -3.742 -9.949 1.00 0.00 C ATOM 95 NZ LYS A 10 -21.158 -2.332 -9.555 1.00 0.00 N ATOM 0 H LYS A 10 -18.751 -3.780 -6.306 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.667 -5.947 -6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -18.252 -4.699 -9.484 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.916 -6.412 -9.336 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -20.180 -6.254 -10.035 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -20.237 -6.691 -8.339 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -21.819 -4.971 -8.455 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -20.393 -4.121 -7.894 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -19.948 -3.791 -10.501 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -21.671 -4.088 -10.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -21.201 -1.736 -10.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -22.066 -2.281 -9.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -20.397 -1.993 -8.933 1.00 0.00 H new ATOM 109 N LYS A 11 -15.964 -5.487 -6.182 1.00 0.00 N ATOM 110 CA LYS A 11 -14.593 -5.894 -5.900 1.00 0.00 C ATOM 111 C LYS A 11 -14.372 -6.057 -4.399 1.00 0.00 C ATOM 112 O LYS A 11 -15.085 -5.483 -3.576 1.00 0.00 O ATOM 113 CB LYS A 11 -13.608 -4.867 -6.462 1.00 0.00 C ATOM 114 CG LYS A 11 -14.051 -3.428 -6.264 1.00 0.00 C ATOM 115 CD LYS A 11 -13.481 -2.516 -7.337 1.00 0.00 C ATOM 116 CE LYS A 11 -14.407 -1.343 -7.621 1.00 0.00 C ATOM 117 NZ LYS A 11 -13.817 -0.397 -8.608 1.00 0.00 N ATOM 0 H LYS A 11 -16.384 -4.895 -5.465 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.420 -6.856 -6.382 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.638 -5.008 -5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.471 -5.053 -7.527 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.140 -3.376 -6.282 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.731 -3.080 -5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.507 -2.144 -7.020 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.322 -3.085 -8.253 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.359 -1.715 -7.999 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.618 -0.814 -6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.288 0.527 -8.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.801 -0.285 -8.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.949 -0.771 -9.569 1.00 0.00 H new ATOM 131 N PRO A 12 -13.360 -6.857 -4.033 1.00 0.00 N ATOM 132 CA PRO A 12 -13.020 -7.112 -2.630 1.00 0.00 C ATOM 133 C PRO A 12 -12.428 -5.886 -1.944 1.00 0.00 C ATOM 134 O PRO A 12 -12.869 -5.493 -0.864 1.00 0.00 O ATOM 135 CB PRO A 12 -11.980 -8.232 -2.714 1.00 0.00 C ATOM 136 CG PRO A 12 -11.371 -8.082 -4.066 1.00 0.00 C ATOM 137 CD PRO A 12 -12.468 -7.574 -4.960 1.00 0.00 C ATOM 0 HA PRO A 12 -13.899 -7.371 -2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.230 -8.136 -1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.443 -9.212 -2.594 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.533 -7.385 -4.042 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.983 -9.034 -4.427 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.081 -6.914 -5.736 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.985 -8.390 -5.465 1.00 0.00 H new ATOM 145 N TYR A 13 -11.428 -5.285 -2.579 1.00 0.00 N ATOM 146 CA TYR A 13 -10.774 -4.103 -2.029 1.00 0.00 C ATOM 147 C TYR A 13 -10.147 -3.262 -3.136 1.00 0.00 C ATOM 148 O TYR A 13 -9.444 -3.780 -4.004 1.00 0.00 O ATOM 149 CB TYR A 13 -9.703 -4.512 -1.016 1.00 0.00 C ATOM 150 CG TYR A 13 -10.176 -5.545 -0.018 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.823 -5.165 1.151 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.975 -6.901 -0.244 1.00 0.00 C ATOM 153 CE1 TYR A 13 -11.256 -6.105 2.066 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.406 -7.848 0.664 1.00 0.00 C ATOM 155 CZ TYR A 13 -11.046 -7.445 1.818 1.00 0.00 C ATOM 156 OH TYR A 13 -11.476 -8.385 2.726 1.00 0.00 O ATOM 0 H TYR A 13 -11.052 -5.597 -3.475 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.531 -3.502 -1.525 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.839 -4.906 -1.552 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.367 -3.626 -0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.990 -4.116 1.348 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.473 -7.220 -1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.756 -5.792 2.971 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.243 -8.898 0.472 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.251 -9.281 2.400 1.00 0.00 H new ATOM 166 N LYS A 14 -10.407 -1.959 -3.100 1.00 0.00 N ATOM 167 CA LYS A 14 -9.869 -1.043 -4.098 1.00 0.00 C ATOM 168 C LYS A 14 -9.149 0.126 -3.431 1.00 0.00 C ATOM 169 O LYS A 14 -9.615 0.662 -2.425 1.00 0.00 O ATOM 170 CB LYS A 14 -10.991 -0.519 -4.997 1.00 0.00 C ATOM 171 CG LYS A 14 -10.527 0.513 -6.010 1.00 0.00 C ATOM 172 CD LYS A 14 -11.666 1.418 -6.446 1.00 0.00 C ATOM 173 CE LYS A 14 -11.341 2.137 -7.746 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.468 2.998 -8.201 1.00 0.00 N ATOM 0 H LYS A 14 -10.988 -1.514 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.150 -1.590 -4.707 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.443 -1.358 -5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.769 -0.079 -4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.728 1.115 -5.577 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.109 0.007 -6.881 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.573 0.827 -6.573 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.869 2.151 -5.665 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.449 2.749 -7.610 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.110 1.404 -8.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.207 3.471 -9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.313 2.411 -8.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.673 3.714 -7.475 1.00 0.00 H new ATOM 188 N CYS A 15 -8.014 0.517 -3.999 1.00 0.00 N ATOM 189 CA CYS A 15 -7.230 1.622 -3.462 1.00 0.00 C ATOM 190 C CYS A 15 -7.809 2.964 -3.902 1.00 0.00 C ATOM 191 O CYS A 15 -7.833 3.281 -5.090 1.00 0.00 O ATOM 192 CB CYS A 15 -5.773 1.510 -3.915 1.00 0.00 C ATOM 193 SG CYS A 15 -4.607 2.494 -2.919 1.00 0.00 S ATOM 0 H CYS A 15 -7.616 0.084 -4.832 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.270 1.567 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.472 0.463 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.702 1.826 -4.956 1.00 0.00 H new ATOM 198 N ASN A 16 -8.275 3.747 -2.934 1.00 0.00 N ATOM 199 CA ASN A 16 -8.854 5.054 -3.221 1.00 0.00 C ATOM 200 C ASN A 16 -7.765 6.073 -3.543 1.00 0.00 C ATOM 201 O ASN A 16 -8.042 7.261 -3.705 1.00 0.00 O ATOM 202 CB ASN A 16 -9.687 5.539 -2.032 1.00 0.00 C ATOM 203 CG ASN A 16 -10.726 6.567 -2.434 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.390 7.672 -2.859 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.997 6.206 -2.301 1.00 0.00 N ATOM 0 H ASN A 16 -8.263 3.499 -1.945 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.501 4.953 -4.092 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.184 4.687 -1.568 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.026 5.970 -1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.741 6.856 -2.556 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.229 5.279 -1.944 1.00 0.00 H new ATOM 212 N GLU A 17 -6.527 5.599 -3.633 1.00 0.00 N ATOM 213 CA GLU A 17 -5.397 6.469 -3.935 1.00 0.00 C ATOM 214 C GLU A 17 -5.089 6.463 -5.430 1.00 0.00 C ATOM 215 O GLU A 17 -4.989 7.516 -6.060 1.00 0.00 O ATOM 216 CB GLU A 17 -4.161 6.030 -3.147 1.00 0.00 C ATOM 217 CG GLU A 17 -4.306 6.197 -1.644 1.00 0.00 C ATOM 218 CD GLU A 17 -3.928 7.588 -1.173 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.949 8.521 -2.002 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.611 7.743 0.025 1.00 0.00 O ATOM 0 H GLU A 17 -6.281 4.618 -3.501 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.665 7.484 -3.641 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.952 4.984 -3.369 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.300 6.606 -3.487 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.336 5.988 -1.357 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.678 5.463 -1.138 1.00 0.00 H new ATOM 227 N CYS A 18 -4.939 5.268 -5.992 1.00 0.00 N ATOM 228 CA CYS A 18 -4.642 5.122 -7.412 1.00 0.00 C ATOM 229 C CYS A 18 -5.846 4.562 -8.164 1.00 0.00 C ATOM 230 O CYS A 18 -6.187 5.033 -9.249 1.00 0.00 O ATOM 231 CB CYS A 18 -3.432 4.206 -7.609 1.00 0.00 C ATOM 232 SG CYS A 18 -3.555 2.613 -6.733 1.00 0.00 S ATOM 0 H CYS A 18 -5.018 4.386 -5.485 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.412 6.109 -7.814 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.305 4.014 -8.674 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.536 4.727 -7.270 1.00 0.00 H new ATOM 237 N GLY A 19 -6.486 3.554 -7.581 1.00 0.00 N ATOM 238 CA GLY A 19 -7.644 2.947 -8.210 1.00 0.00 C ATOM 239 C GLY A 19 -7.419 1.488 -8.554 1.00 0.00 C ATOM 240 O GLY A 19 -8.051 0.952 -9.464 1.00 0.00 O ATOM 0 H GLY A 19 -6.223 3.146 -6.684 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.502 3.032 -7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.891 3.497 -9.118 1.00 0.00 H new ATOM 244 N LYS A 20 -6.515 0.843 -7.825 1.00 0.00 N ATOM 245 CA LYS A 20 -6.207 -0.564 -8.057 1.00 0.00 C ATOM 246 C LYS A 20 -7.086 -1.463 -7.194 1.00 0.00 C ATOM 247 O LYS A 20 -7.880 -0.981 -6.386 1.00 0.00 O ATOM 248 CB LYS A 20 -4.731 -0.839 -7.760 1.00 0.00 C ATOM 249 CG LYS A 20 -3.822 -0.646 -8.961 1.00 0.00 C ATOM 250 CD LYS A 20 -2.404 -0.302 -8.539 1.00 0.00 C ATOM 251 CE LYS A 20 -1.550 0.104 -9.730 1.00 0.00 C ATOM 252 NZ LYS A 20 -0.309 0.810 -9.308 1.00 0.00 N ATOM 0 H LYS A 20 -5.982 1.272 -7.068 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.409 -0.787 -9.105 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.402 -0.180 -6.956 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.627 -1.861 -7.397 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.813 -1.556 -9.561 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.217 0.149 -9.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.427 0.510 -7.813 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.953 -1.161 -8.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.285 -0.783 -10.306 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.130 0.751 -10.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.245 1.070 -10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.561 1.670 -8.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.257 0.184 -8.700 1.00 0.00 H new ATOM 266 N VAL A 21 -6.939 -2.772 -7.370 1.00 0.00 N ATOM 267 CA VAL A 21 -7.718 -3.739 -6.606 1.00 0.00 C ATOM 268 C VAL A 21 -6.874 -4.953 -6.234 1.00 0.00 C ATOM 269 O VAL A 21 -6.088 -5.448 -7.042 1.00 0.00 O ATOM 270 CB VAL A 21 -8.956 -4.209 -7.392 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.940 -4.912 -6.469 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.618 -3.034 -8.096 1.00 0.00 C ATOM 0 H VAL A 21 -6.287 -3.188 -8.035 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.045 -3.235 -5.697 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.634 -4.922 -8.151 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.808 -5.237 -7.042 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.459 -5.779 -6.017 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.259 -4.224 -5.686 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.491 -3.385 -8.646 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.928 -2.295 -7.357 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.910 -2.580 -8.789 1.00 0.00 H new ATOM 282 N PHE A 22 -7.043 -5.430 -5.005 1.00 0.00 N ATOM 283 CA PHE A 22 -6.297 -6.587 -4.524 1.00 0.00 C ATOM 284 C PHE A 22 -7.234 -7.620 -3.905 1.00 0.00 C ATOM 285 O PHE A 22 -7.939 -7.335 -2.936 1.00 0.00 O ATOM 286 CB PHE A 22 -5.248 -6.154 -3.498 1.00 0.00 C ATOM 287 CG PHE A 22 -4.416 -4.987 -3.947 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.937 -3.703 -3.940 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.112 -5.174 -4.377 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.174 -2.628 -4.354 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.343 -4.103 -4.791 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.875 -2.828 -4.779 1.00 0.00 C ATOM 0 H PHE A 22 -7.690 -5.033 -4.324 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.794 -7.043 -5.377 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.749 -5.895 -2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.591 -6.997 -3.284 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.951 -3.541 -3.607 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.692 -6.169 -4.389 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.593 -1.633 -4.345 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.328 -4.262 -5.123 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.276 -1.989 -5.101 1.00 0.00 H new ATOM 302 N THR A 23 -7.238 -8.822 -4.473 1.00 0.00 N ATOM 303 CA THR A 23 -8.089 -9.898 -3.979 1.00 0.00 C ATOM 304 C THR A 23 -7.999 -10.018 -2.462 1.00 0.00 C ATOM 305 O THR A 23 -8.908 -10.541 -1.818 1.00 0.00 O ATOM 306 CB THR A 23 -7.710 -11.249 -4.613 1.00 0.00 C ATOM 307 OG1 THR A 23 -8.583 -12.278 -4.132 1.00 0.00 O ATOM 308 CG2 THR A 23 -6.267 -11.611 -4.294 1.00 0.00 C ATOM 0 H THR A 23 -6.661 -9.075 -5.276 1.00 0.00 H new ATOM 0 HA THR A 23 -9.112 -9.647 -4.260 1.00 0.00 H new ATOM 0 HB THR A 23 -7.815 -11.160 -5.694 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.336 -13.134 -4.541 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.022 -12.569 -4.752 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.603 -10.841 -4.687 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.140 -11.683 -3.214 1.00 0.00 H new ATOM 316 N GLN A 24 -6.899 -9.529 -1.899 1.00 0.00 N ATOM 317 CA GLN A 24 -6.692 -9.583 -0.456 1.00 0.00 C ATOM 318 C GLN A 24 -6.339 -8.205 0.094 1.00 0.00 C ATOM 319 O GLN A 24 -5.501 -7.499 -0.463 1.00 0.00 O ATOM 320 CB GLN A 24 -5.583 -10.580 -0.116 1.00 0.00 C ATOM 321 CG GLN A 24 -5.959 -12.026 -0.395 1.00 0.00 C ATOM 322 CD GLN A 24 -4.896 -13.005 0.067 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.710 -12.678 0.105 1.00 0.00 O ATOM 324 NE2 GLN A 24 -5.317 -14.213 0.420 1.00 0.00 N ATOM 0 H GLN A 24 -6.138 -9.092 -2.419 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.622 -9.913 0.008 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.691 -10.328 -0.689 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.324 -10.477 0.938 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.900 -12.255 0.104 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.126 -12.154 -1.465 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.310 -14.441 0.373 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.648 -14.914 0.739 1.00 0.00 H new ATOM 333 N ASN A 25 -6.987 -7.829 1.193 1.00 0.00 N ATOM 334 CA ASN A 25 -6.743 -6.534 1.818 1.00 0.00 C ATOM 335 C ASN A 25 -5.266 -6.368 2.165 1.00 0.00 C ATOM 336 O ASN A 25 -4.672 -5.321 1.907 1.00 0.00 O ATOM 337 CB ASN A 25 -7.594 -6.386 3.081 1.00 0.00 C ATOM 338 CG ASN A 25 -7.138 -7.306 4.197 1.00 0.00 C ATOM 339 OD1 ASN A 25 -7.162 -8.529 4.058 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.720 -6.720 5.313 1.00 0.00 N ATOM 0 H ASN A 25 -7.684 -8.402 1.668 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.021 -5.756 1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.551 -5.353 3.425 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.636 -6.599 2.841 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.402 -7.287 6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.717 -5.703 5.385 1.00 0.00 H new ATOM 347 N SER A 26 -4.680 -7.407 2.750 1.00 0.00 N ATOM 348 CA SER A 26 -3.274 -7.376 3.135 1.00 0.00 C ATOM 349 C SER A 26 -2.410 -6.847 1.994 1.00 0.00 C ATOM 350 O SER A 26 -1.496 -6.050 2.209 1.00 0.00 O ATOM 351 CB SER A 26 -2.803 -8.773 3.541 1.00 0.00 C ATOM 352 OG SER A 26 -1.400 -8.801 3.739 1.00 0.00 O ATOM 0 H SER A 26 -5.157 -8.282 2.968 1.00 0.00 H new ATOM 0 HA SER A 26 -3.171 -6.704 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.309 -9.079 4.457 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.079 -9.492 2.769 1.00 0.00 H new ATOM 0 HG SER A 26 -1.124 -9.705 3.999 1.00 0.00 H new ATOM 358 N HIS A 27 -2.706 -7.297 0.778 1.00 0.00 N ATOM 359 CA HIS A 27 -1.958 -6.870 -0.399 1.00 0.00 C ATOM 360 C HIS A 27 -2.169 -5.383 -0.666 1.00 0.00 C ATOM 361 O HIS A 27 -1.289 -4.707 -1.201 1.00 0.00 O ATOM 362 CB HIS A 27 -2.380 -7.685 -1.621 1.00 0.00 C ATOM 363 CG HIS A 27 -1.636 -8.977 -1.766 1.00 0.00 C ATOM 364 ND1 HIS A 27 -0.759 -9.229 -2.799 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.642 -10.093 -0.999 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.258 -10.444 -2.663 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.777 -10.989 -1.577 1.00 0.00 N ATOM 0 H HIS A 27 -3.459 -7.957 0.583 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.899 -7.040 -0.207 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.448 -7.895 -1.556 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.227 -7.085 -2.518 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.220 -10.249 -0.100 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.454 -10.912 -3.326 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.569 -11.924 -1.225 1.00 0.00 H new ATOM 375 N LEU A 28 -3.340 -4.880 -0.292 1.00 0.00 N ATOM 376 CA LEU A 28 -3.667 -3.473 -0.492 1.00 0.00 C ATOM 377 C LEU A 28 -3.008 -2.603 0.573 1.00 0.00 C ATOM 378 O LEU A 28 -2.421 -1.566 0.266 1.00 0.00 O ATOM 379 CB LEU A 28 -5.183 -3.272 -0.464 1.00 0.00 C ATOM 380 CG LEU A 28 -5.670 -1.823 -0.497 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.213 -1.136 -1.775 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.185 -1.765 -0.370 1.00 0.00 C ATOM 0 H LEU A 28 -4.079 -5.426 0.151 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.285 -3.173 -1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.615 -3.799 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.575 -3.745 0.436 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.235 -1.295 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.569 -0.106 -1.781 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.124 -1.144 -1.823 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.618 -1.665 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.513 -0.726 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.641 -2.310 -1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.489 -2.218 0.574 1.00 0.00 H new ATOM 394 N ALA A 29 -3.106 -3.035 1.826 1.00 0.00 N ATOM 395 CA ALA A 29 -2.515 -2.298 2.937 1.00 0.00 C ATOM 396 C ALA A 29 -1.033 -2.036 2.694 1.00 0.00 C ATOM 397 O ALA A 29 -0.554 -0.916 2.873 1.00 0.00 O ATOM 398 CB ALA A 29 -2.712 -3.060 4.239 1.00 0.00 C ATOM 0 H ALA A 29 -3.589 -3.891 2.097 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.020 -1.335 3.013 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.266 -2.499 5.060 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.778 -3.192 4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.233 -4.037 4.165 1.00 0.00 H new ATOM 404 N ARG A 30 -0.311 -3.075 2.288 1.00 0.00 N ATOM 405 CA ARG A 30 1.118 -2.956 2.023 1.00 0.00 C ATOM 406 C ARG A 30 1.373 -2.080 0.800 1.00 0.00 C ATOM 407 O ARG A 30 2.399 -1.404 0.711 1.00 0.00 O ATOM 408 CB ARG A 30 1.735 -4.340 1.810 1.00 0.00 C ATOM 409 CG ARG A 30 1.422 -4.944 0.451 1.00 0.00 C ATOM 410 CD ARG A 30 1.799 -6.416 0.396 1.00 0.00 C ATOM 411 NE ARG A 30 3.218 -6.608 0.110 1.00 0.00 N ATOM 412 CZ ARG A 30 3.757 -7.787 -0.176 1.00 0.00 C ATOM 413 NH1 ARG A 30 2.999 -8.875 -0.215 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.057 -7.881 -0.425 1.00 0.00 N ATOM 0 H ARG A 30 -0.692 -4.009 2.135 1.00 0.00 H new ATOM 0 HA ARG A 30 1.585 -2.486 2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.816 -4.268 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.375 -5.013 2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.359 -4.831 0.238 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.962 -4.400 -0.324 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.554 -6.889 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.204 -6.914 -0.370 1.00 0.00 H new ATOM 0 HE ARG A 30 3.829 -5.791 0.131 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.999 -8.807 -0.025 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.416 -9.779 -0.435 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.643 -7.047 -0.397 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.470 -8.787 -0.645 1.00 0.00 H new ATOM 428 N HIS A 31 0.434 -2.097 -0.140 1.00 0.00 N ATOM 429 CA HIS A 31 0.557 -1.303 -1.358 1.00 0.00 C ATOM 430 C HIS A 31 0.399 0.184 -1.056 1.00 0.00 C ATOM 431 O HIS A 31 1.252 0.994 -1.418 1.00 0.00 O ATOM 432 CB HIS A 31 -0.488 -1.741 -2.385 1.00 0.00 C ATOM 433 CG HIS A 31 -0.943 -0.635 -3.286 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.284 -0.291 -4.448 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.998 0.207 -3.191 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.914 0.715 -5.027 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.958 1.036 -4.285 1.00 0.00 N ATOM 0 H HIS A 31 -0.420 -2.651 -0.082 1.00 0.00 H new ATOM 0 HA HIS A 31 1.552 -1.468 -1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.074 -2.546 -2.992 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.352 -2.150 -1.861 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.558 -0.743 -4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.735 0.224 -2.401 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.624 1.194 -5.951 1.00 0.00 H new ATOM 445 N ARG A 32 -0.697 0.534 -0.392 1.00 0.00 N ATOM 446 CA ARG A 32 -0.968 1.924 -0.043 1.00 0.00 C ATOM 447 C ARG A 32 0.314 2.640 0.373 1.00 0.00 C ATOM 448 O ARG A 32 0.422 3.860 0.256 1.00 0.00 O ATOM 449 CB ARG A 32 -1.996 1.998 1.087 1.00 0.00 C ATOM 450 CG ARG A 32 -3.356 1.435 0.711 1.00 0.00 C ATOM 451 CD ARG A 32 -4.190 1.122 1.944 1.00 0.00 C ATOM 452 NE ARG A 32 -4.651 2.335 2.614 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.063 2.366 3.877 1.00 0.00 C ATOM 454 NH1 ARG A 32 -5.072 1.256 4.602 1.00 0.00 N ATOM 455 NH2 ARG A 32 -5.467 3.508 4.417 1.00 0.00 N ATOM 0 H ARG A 32 -1.412 -0.125 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.372 2.421 -0.925 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.613 1.454 1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.114 3.038 1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.887 2.151 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.225 0.529 0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.050 0.517 1.656 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.600 0.526 2.639 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.657 3.206 2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.762 0.376 4.191 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.389 1.282 5.571 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.462 4.364 3.863 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.783 3.530 5.387 1.00 0.00 H new ATOM 469 N GLY A 33 1.284 1.871 0.859 1.00 0.00 N ATOM 470 CA GLY A 33 2.545 2.449 1.286 1.00 0.00 C ATOM 471 C GLY A 33 3.208 3.264 0.194 1.00 0.00 C ATOM 472 O GLY A 33 3.707 4.362 0.446 1.00 0.00 O ATOM 0 H GLY A 33 1.219 0.859 0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.374 3.083 2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.219 1.652 1.600 1.00 0.00 H new ATOM 476 N ILE A 34 3.215 2.727 -1.022 1.00 0.00 N ATOM 477 CA ILE A 34 3.823 3.413 -2.155 1.00 0.00 C ATOM 478 C ILE A 34 3.292 4.837 -2.286 1.00 0.00 C ATOM 479 O ILE A 34 3.901 5.680 -2.945 1.00 0.00 O ATOM 480 CB ILE A 34 3.566 2.659 -3.473 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.078 2.700 -3.828 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.050 1.220 -3.363 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.811 2.697 -5.317 1.00 0.00 C ATOM 0 H ILE A 34 2.807 1.820 -1.247 1.00 0.00 H new ATOM 0 HA ILE A 34 4.896 3.444 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 34 4.124 3.150 -4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.581 1.841 -3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.633 3.593 -3.389 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.862 0.700 -4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.119 1.211 -3.151 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.516 0.717 -2.556 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.736 2.727 -5.494 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.278 3.570 -5.772 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.226 1.791 -5.759 1.00 0.00 H new ATOM 495 N HIS A 35 2.153 5.098 -1.652 1.00 0.00 N ATOM 496 CA HIS A 35 1.540 6.421 -1.695 1.00 0.00 C ATOM 497 C HIS A 35 2.076 7.304 -0.572 1.00 0.00 C ATOM 498 O HIS A 35 2.631 8.375 -0.820 1.00 0.00 O ATOM 499 CB HIS A 35 0.019 6.306 -1.588 1.00 0.00 C ATOM 500 CG HIS A 35 -0.608 5.573 -2.733 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.294 5.828 -4.052 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.535 4.587 -2.752 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.002 5.031 -4.832 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.763 4.268 -4.068 1.00 0.00 N ATOM 0 H HIS A 35 1.636 4.411 -1.103 1.00 0.00 H new ATOM 0 HA HIS A 35 1.795 6.882 -2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.234 5.796 -0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.410 7.307 -1.529 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.379 6.523 -4.374 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.007 4.135 -1.892 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.965 5.007 -5.911 1.00 0.00 H new ATOM 512 N THR A 36 1.905 6.849 0.665 1.00 0.00 N ATOM 513 CA THR A 36 2.369 7.598 1.826 1.00 0.00 C ATOM 514 C THR A 36 3.451 6.832 2.579 1.00 0.00 C ATOM 515 O THR A 36 3.337 5.625 2.791 1.00 0.00 O ATOM 516 CB THR A 36 1.211 7.911 2.793 1.00 0.00 C ATOM 517 OG1 THR A 36 1.659 8.799 3.823 1.00 0.00 O ATOM 518 CG2 THR A 36 0.668 6.635 3.418 1.00 0.00 C ATOM 0 H THR A 36 1.448 5.965 0.889 1.00 0.00 H new ATOM 0 HA THR A 36 2.784 8.534 1.452 1.00 0.00 H new ATOM 0 HB THR A 36 0.412 8.388 2.225 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.917 8.994 4.432 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.149 6.881 4.097 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.301 5.973 2.634 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.462 6.135 3.972 1.00 0.00 H new ATOM 526 N GLY A 37 4.502 7.541 2.981 1.00 0.00 N ATOM 527 CA GLY A 37 5.589 6.910 3.706 1.00 0.00 C ATOM 528 C GLY A 37 6.800 7.812 3.836 1.00 0.00 C ATOM 529 O GLY A 37 7.219 8.143 4.944 1.00 0.00 O ATOM 0 H GLY A 37 4.620 8.541 2.817 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.242 6.627 4.700 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.877 5.991 3.195 1.00 0.00 H new ATOM 533 N GLU A 38 7.364 8.210 2.699 1.00 0.00 N ATOM 534 CA GLU A 38 8.536 9.078 2.692 1.00 0.00 C ATOM 535 C GLU A 38 8.866 9.535 1.274 1.00 0.00 C ATOM 536 O GLU A 38 9.252 8.732 0.424 1.00 0.00 O ATOM 537 CB GLU A 38 9.739 8.352 3.298 1.00 0.00 C ATOM 538 CG GLU A 38 11.032 9.145 3.218 1.00 0.00 C ATOM 539 CD GLU A 38 12.216 8.392 3.793 1.00 0.00 C ATOM 540 OE1 GLU A 38 12.740 7.493 3.102 1.00 0.00 O ATOM 541 OE2 GLU A 38 12.618 8.702 4.934 1.00 0.00 O ATOM 0 H GLU A 38 7.029 7.946 1.773 1.00 0.00 H new ATOM 0 HA GLU A 38 8.309 9.957 3.295 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.527 8.124 4.342 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.874 7.400 2.785 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.236 9.395 2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.910 10.086 3.754 1.00 0.00 H new ATOM 548 N LYS A 39 8.709 10.831 1.025 1.00 0.00 N ATOM 549 CA LYS A 39 8.990 11.397 -0.288 1.00 0.00 C ATOM 550 C LYS A 39 8.848 12.916 -0.267 1.00 0.00 C ATOM 551 O LYS A 39 7.934 13.470 0.343 1.00 0.00 O ATOM 552 CB LYS A 39 8.048 10.801 -1.336 1.00 0.00 C ATOM 553 CG LYS A 39 6.578 10.936 -0.979 1.00 0.00 C ATOM 554 CD LYS A 39 5.688 10.277 -2.019 1.00 0.00 C ATOM 555 CE LYS A 39 5.669 8.765 -1.860 1.00 0.00 C ATOM 556 NZ LYS A 39 5.297 8.078 -3.127 1.00 0.00 N ATOM 0 H LYS A 39 8.388 11.509 1.716 1.00 0.00 H new ATOM 0 HA LYS A 39 10.018 11.149 -0.550 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.227 11.290 -2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.286 9.745 -1.468 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.396 10.483 -0.004 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.319 11.991 -0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.674 10.666 -1.930 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.042 10.534 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.651 8.422 -1.536 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.961 8.491 -1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.738 7.228 -2.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.734 8.722 -3.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.159 7.803 -3.639 1.00 0.00 H new ATOM 570 N PRO A 40 9.773 13.607 -0.950 1.00 0.00 N ATOM 571 CA PRO A 40 9.771 15.071 -1.027 1.00 0.00 C ATOM 572 C PRO A 40 8.613 15.606 -1.862 1.00 0.00 C ATOM 573 O PRO A 40 8.715 15.716 -3.084 1.00 0.00 O ATOM 574 CB PRO A 40 11.108 15.393 -1.699 1.00 0.00 C ATOM 575 CG PRO A 40 11.441 14.172 -2.485 1.00 0.00 C ATOM 576 CD PRO A 40 10.892 13.013 -1.701 1.00 0.00 C ATOM 0 HA PRO A 40 9.650 15.530 -0.046 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.026 16.268 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.880 15.611 -0.961 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.998 14.215 -3.480 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.518 14.077 -2.620 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.555 12.209 -2.355 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.642 12.588 -1.034 1.00 0.00 H new ATOM 584 N SER A 41 7.512 15.938 -1.195 1.00 0.00 N ATOM 585 CA SER A 41 6.333 16.459 -1.876 1.00 0.00 C ATOM 586 C SER A 41 5.494 17.316 -0.933 1.00 0.00 C ATOM 587 O SER A 41 5.317 16.980 0.237 1.00 0.00 O ATOM 588 CB SER A 41 5.487 15.310 -2.428 1.00 0.00 C ATOM 589 OG SER A 41 5.195 14.361 -1.417 1.00 0.00 O ATOM 0 H SER A 41 7.412 15.855 -0.183 1.00 0.00 H new ATOM 0 HA SER A 41 6.669 17.084 -2.704 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.558 15.704 -2.841 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.018 14.823 -3.246 1.00 0.00 H new ATOM 0 HG SER A 41 4.652 13.638 -1.794 1.00 0.00 H new ATOM 595 N GLY A 42 4.979 18.426 -1.452 1.00 0.00 N ATOM 596 CA GLY A 42 4.165 19.315 -0.644 1.00 0.00 C ATOM 597 C GLY A 42 4.382 20.775 -0.989 1.00 0.00 C ATOM 598 O GLY A 42 3.836 21.292 -1.965 1.00 0.00 O ATOM 0 H GLY A 42 5.111 18.726 -2.418 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.113 19.065 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.395 19.156 0.410 1.00 0.00 H new ATOM 602 N PRO A 43 5.195 21.465 -0.176 1.00 0.00 N ATOM 603 CA PRO A 43 5.500 22.885 -0.380 1.00 0.00 C ATOM 604 C PRO A 43 6.370 23.119 -1.610 1.00 0.00 C ATOM 605 O PRO A 43 6.708 22.181 -2.332 1.00 0.00 O ATOM 606 CB PRO A 43 6.258 23.271 0.893 1.00 0.00 C ATOM 607 CG PRO A 43 6.853 21.996 1.381 1.00 0.00 C ATOM 608 CD PRO A 43 5.879 20.914 1.005 1.00 0.00 C ATOM 0 HA PRO A 43 4.600 23.475 -0.552 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.029 24.013 0.685 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.589 23.705 1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.827 21.820 0.925 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.007 22.025 2.460 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.388 19.978 0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.179 20.705 1.814 1.00 0.00 H new ATOM 616 N SER A 44 6.730 24.377 -1.843 1.00 0.00 N ATOM 617 CA SER A 44 7.559 24.736 -2.988 1.00 0.00 C ATOM 618 C SER A 44 7.049 24.063 -4.259 1.00 0.00 C ATOM 619 O SER A 44 7.826 23.510 -5.037 1.00 0.00 O ATOM 620 CB SER A 44 9.014 24.337 -2.736 1.00 0.00 C ATOM 621 OG SER A 44 9.872 24.887 -3.722 1.00 0.00 O ATOM 0 H SER A 44 6.461 25.165 -1.254 1.00 0.00 H new ATOM 0 HA SER A 44 7.504 25.816 -3.121 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.323 24.680 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.102 23.251 -2.738 1.00 0.00 H new ATOM 0 HG SER A 44 9.549 24.637 -4.613 1.00 0.00 H new ATOM 627 N SER A 45 5.736 24.115 -4.463 1.00 0.00 N ATOM 628 CA SER A 45 5.120 23.509 -5.637 1.00 0.00 C ATOM 629 C SER A 45 5.268 24.413 -6.857 1.00 0.00 C ATOM 630 O SER A 45 4.807 25.554 -6.857 1.00 0.00 O ATOM 631 CB SER A 45 3.640 23.226 -5.374 1.00 0.00 C ATOM 632 OG SER A 45 3.041 22.573 -6.480 1.00 0.00 O ATOM 0 H SER A 45 5.079 24.571 -3.830 1.00 0.00 H new ATOM 0 HA SER A 45 5.632 22.568 -5.840 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.538 22.607 -4.483 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.118 24.161 -5.174 1.00 0.00 H new ATOM 0 HG SER A 45 2.096 22.402 -6.286 1.00 0.00 H new ATOM 638 N GLY A 46 5.915 23.895 -7.896 1.00 0.00 N ATOM 639 CA GLY A 46 6.113 24.668 -9.108 1.00 0.00 C ATOM 640 C GLY A 46 5.503 24.003 -10.326 1.00 0.00 C ATOM 641 O GLY A 46 4.599 23.182 -10.171 1.00 0.00 O ATOM 0 H GLY A 46 6.306 22.953 -7.920 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.674 25.657 -8.980 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.181 24.812 -9.273 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 -2.826 2.753 -4.495 1.00 0.00 ZN