USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 313 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 26 SER OG : rot 180:sc= 0.0101 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.636 X(o=-0.63,f=-1.1) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=0.000229 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 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0104 (180deg=-0.213) USER MOD Single : A 16 ASN : amide:sc= -0.0271 X(o=-0.027,f=-0.32) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.222 K(o=-0.22,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc=-0.00957 K(o=-0.0096,f=-1.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 137:sc= -0.268 (180deg=-1.55!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -34.439 -2.729 -6.991 1.00 0.00 N ATOM 2 CA GLY A 1 -33.470 -3.794 -6.812 1.00 0.00 C ATOM 3 C GLY A 1 -32.074 -3.269 -6.546 1.00 0.00 C ATOM 4 O GLY A 1 -31.882 -2.397 -5.698 1.00 0.00 O ATOM 0 H1 GLY A 1 -35.377 -3.140 -7.170 1.00 0.00 H new ATOM 0 H2 GLY A 1 -34.475 -2.145 -6.132 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.160 -2.138 -7.800 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -33.781 -4.428 -5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.455 -4.421 -7.703 1.00 0.00 H new ATOM 8 N SER A 2 -31.095 -3.800 -7.272 1.00 0.00 N ATOM 9 CA SER A 2 -29.708 -3.383 -7.106 1.00 0.00 C ATOM 10 C SER A 2 -29.607 -1.866 -6.989 1.00 0.00 C ATOM 11 O SER A 2 -29.791 -1.143 -7.968 1.00 0.00 O ATOM 12 CB SER A 2 -28.862 -3.873 -8.283 1.00 0.00 C ATOM 13 OG SER A 2 -27.601 -3.227 -8.309 1.00 0.00 O ATOM 0 H SER A 2 -31.237 -4.520 -7.981 1.00 0.00 H new ATOM 0 HA SER A 2 -29.329 -3.827 -6.185 1.00 0.00 H new ATOM 0 HB2 SER A 2 -28.720 -4.951 -8.209 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.390 -3.684 -9.218 1.00 0.00 H new ATOM 0 HG SER A 2 -27.079 -3.559 -9.069 1.00 0.00 H new ATOM 19 N SER A 3 -29.312 -1.389 -5.783 1.00 0.00 N ATOM 20 CA SER A 3 -29.191 0.042 -5.536 1.00 0.00 C ATOM 21 C SER A 3 -27.731 0.483 -5.603 1.00 0.00 C ATOM 22 O SER A 3 -26.823 -0.289 -5.297 1.00 0.00 O ATOM 23 CB SER A 3 -29.780 0.397 -4.169 1.00 0.00 C ATOM 24 OG SER A 3 -29.233 -0.422 -3.150 1.00 0.00 O ATOM 0 H SER A 3 -29.153 -1.974 -4.962 1.00 0.00 H new ATOM 0 HA SER A 3 -29.748 0.568 -6.311 1.00 0.00 H new ATOM 0 HB2 SER A 3 -29.580 1.445 -3.944 1.00 0.00 H new ATOM 0 HB3 SER A 3 -30.863 0.277 -4.194 1.00 0.00 H new ATOM 0 HG SER A 3 -29.624 -0.174 -2.286 1.00 0.00 H new ATOM 30 N GLY A 4 -27.515 1.731 -6.007 1.00 0.00 N ATOM 31 CA GLY A 4 -26.165 2.254 -6.108 1.00 0.00 C ATOM 32 C GLY A 4 -25.703 2.918 -4.826 1.00 0.00 C ATOM 33 O GLY A 4 -25.704 4.145 -4.719 1.00 0.00 O ATOM 0 H GLY A 4 -28.250 2.389 -6.266 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.482 1.443 -6.360 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -26.118 2.975 -6.924 1.00 0.00 H new ATOM 37 N SER A 5 -25.308 2.107 -3.850 1.00 0.00 N ATOM 38 CA SER A 5 -24.846 2.623 -2.567 1.00 0.00 C ATOM 39 C SER A 5 -23.888 3.794 -2.765 1.00 0.00 C ATOM 40 O SER A 5 -22.811 3.638 -3.341 1.00 0.00 O ATOM 41 CB SER A 5 -24.158 1.516 -1.766 1.00 0.00 C ATOM 42 OG SER A 5 -25.061 0.465 -1.469 1.00 0.00 O ATOM 0 H SER A 5 -25.299 1.090 -3.923 1.00 0.00 H new ATOM 0 HA SER A 5 -25.715 2.977 -2.012 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.313 1.124 -2.332 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.757 1.928 -0.840 1.00 0.00 H new ATOM 0 HG SER A 5 -24.597 -0.231 -0.958 1.00 0.00 H new ATOM 48 N SER A 6 -24.289 4.966 -2.283 1.00 0.00 N ATOM 49 CA SER A 6 -23.468 6.165 -2.410 1.00 0.00 C ATOM 50 C SER A 6 -22.498 6.286 -1.239 1.00 0.00 C ATOM 51 O SER A 6 -22.617 5.574 -0.243 1.00 0.00 O ATOM 52 CB SER A 6 -24.355 7.410 -2.482 1.00 0.00 C ATOM 53 OG SER A 6 -24.762 7.670 -3.815 1.00 0.00 O ATOM 0 H SER A 6 -25.176 5.111 -1.801 1.00 0.00 H new ATOM 0 HA SER A 6 -22.890 6.084 -3.331 1.00 0.00 H new ATOM 0 HB2 SER A 6 -25.233 7.272 -1.851 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.812 8.270 -2.090 1.00 0.00 H new ATOM 0 HG SER A 6 -25.329 8.469 -3.834 1.00 0.00 H new ATOM 59 N GLY A 7 -21.534 7.193 -1.368 1.00 0.00 N ATOM 60 CA GLY A 7 -20.556 7.391 -0.315 1.00 0.00 C ATOM 61 C GLY A 7 -19.430 6.379 -0.371 1.00 0.00 C ATOM 62 O GLY A 7 -18.984 5.875 0.660 1.00 0.00 O ATOM 0 H GLY A 7 -21.413 7.794 -2.183 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.141 8.396 -0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.051 7.325 0.654 1.00 0.00 H new ATOM 66 N THR A 8 -18.967 6.077 -1.581 1.00 0.00 N ATOM 67 CA THR A 8 -17.888 5.116 -1.769 1.00 0.00 C ATOM 68 C THR A 8 -16.743 5.724 -2.569 1.00 0.00 C ATOM 69 O THR A 8 -16.669 5.562 -3.787 1.00 0.00 O ATOM 70 CB THR A 8 -18.385 3.847 -2.487 1.00 0.00 C ATOM 71 OG1 THR A 8 -19.581 3.367 -1.863 1.00 0.00 O ATOM 72 CG2 THR A 8 -17.322 2.760 -2.462 1.00 0.00 C ATOM 0 H THR A 8 -19.323 6.485 -2.445 1.00 0.00 H new ATOM 0 HA THR A 8 -17.529 4.846 -0.776 1.00 0.00 H new ATOM 0 HB THR A 8 -18.596 4.103 -3.525 1.00 0.00 H new ATOM 0 HG1 THR A 8 -19.891 2.561 -2.327 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.696 1.874 -2.975 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.423 3.118 -2.964 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.084 2.508 -1.429 1.00 0.00 H new ATOM 80 N GLY A 9 -15.850 6.426 -1.878 1.00 0.00 N ATOM 81 CA GLY A 9 -14.719 7.048 -2.542 1.00 0.00 C ATOM 82 C GLY A 9 -14.936 8.527 -2.792 1.00 0.00 C ATOM 83 O GLY A 9 -15.749 8.908 -3.634 1.00 0.00 O ATOM 0 H GLY A 9 -15.890 6.575 -0.870 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.825 6.913 -1.933 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.537 6.545 -3.492 1.00 0.00 H new ATOM 87 N GLU A 10 -14.208 9.363 -2.058 1.00 0.00 N ATOM 88 CA GLU A 10 -14.327 10.809 -2.204 1.00 0.00 C ATOM 89 C GLU A 10 -12.977 11.435 -2.540 1.00 0.00 C ATOM 90 O GLU A 10 -12.773 12.635 -2.355 1.00 0.00 O ATOM 91 CB GLU A 10 -14.885 11.429 -0.921 1.00 0.00 C ATOM 92 CG GLU A 10 -16.401 11.515 -0.895 1.00 0.00 C ATOM 93 CD GLU A 10 -16.927 12.181 0.362 1.00 0.00 C ATOM 94 OE1 GLU A 10 -17.156 11.466 1.360 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.109 13.416 0.347 1.00 0.00 O ATOM 0 H GLU A 10 -13.530 9.064 -1.357 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.015 11.010 -3.025 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.548 10.841 -0.067 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.471 12.430 -0.802 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.744 12.071 -1.767 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.819 10.511 -0.972 1.00 0.00 H new ATOM 102 N LYS A 11 -12.057 10.614 -3.033 1.00 0.00 N ATOM 103 CA LYS A 11 -10.725 11.085 -3.396 1.00 0.00 C ATOM 104 C LYS A 11 -10.225 10.385 -4.656 1.00 0.00 C ATOM 105 O LYS A 11 -10.573 9.237 -4.937 1.00 0.00 O ATOM 106 CB LYS A 11 -9.746 10.846 -2.245 1.00 0.00 C ATOM 107 CG LYS A 11 -9.864 11.865 -1.125 1.00 0.00 C ATOM 108 CD LYS A 11 -9.048 13.113 -1.418 1.00 0.00 C ATOM 109 CE LYS A 11 -9.337 14.217 -0.413 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.450 15.397 -0.615 1.00 0.00 N ATOM 0 H LYS A 11 -12.209 9.618 -3.191 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.787 12.155 -3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.914 9.849 -1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.728 10.863 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.911 12.137 -0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.526 11.419 -0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.986 12.868 -1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.272 13.468 -2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.378 14.526 -0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.204 13.832 0.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.678 16.127 0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.457 15.108 -0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.595 15.781 -1.571 1.00 0.00 H new ATOM 124 N PRO A 12 -9.389 11.089 -5.433 1.00 0.00 N ATOM 125 CA PRO A 12 -8.822 10.554 -6.674 1.00 0.00 C ATOM 126 C PRO A 12 -7.807 9.446 -6.417 1.00 0.00 C ATOM 127 O PRO A 12 -7.434 8.708 -7.330 1.00 0.00 O ATOM 128 CB PRO A 12 -8.139 11.770 -7.305 1.00 0.00 C ATOM 129 CG PRO A 12 -7.827 12.667 -6.158 1.00 0.00 C ATOM 130 CD PRO A 12 -8.933 12.462 -5.159 1.00 0.00 C ATOM 0 HA PRO A 12 -9.584 10.100 -7.308 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.234 11.482 -7.840 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.793 12.262 -8.026 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.858 12.422 -5.723 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.778 13.708 -6.478 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.575 12.570 -4.135 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.736 13.187 -5.294 1.00 0.00 H new ATOM 138 N TYR A 13 -7.363 9.335 -5.170 1.00 0.00 N ATOM 139 CA TYR A 13 -6.388 8.318 -4.794 1.00 0.00 C ATOM 140 C TYR A 13 -7.083 7.067 -4.264 1.00 0.00 C ATOM 141 O TYR A 13 -7.624 7.064 -3.158 1.00 0.00 O ATOM 142 CB TYR A 13 -5.428 8.867 -3.738 1.00 0.00 C ATOM 143 CG TYR A 13 -4.822 10.203 -4.107 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.733 10.280 -4.967 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.338 11.387 -3.595 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.176 11.498 -5.306 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.788 12.609 -3.930 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.707 12.659 -4.786 1.00 0.00 C ATOM 149 OH TYR A 13 -3.156 13.875 -5.121 1.00 0.00 O ATOM 0 H TYR A 13 -7.663 9.936 -4.403 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.821 8.048 -5.685 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.960 8.968 -2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.627 8.146 -3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.315 9.372 -5.377 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.183 11.351 -2.924 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.329 11.540 -5.975 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.202 13.520 -3.524 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.648 14.593 -4.670 1.00 0.00 H new ATOM 159 N LYS A 14 -7.063 6.004 -5.061 1.00 0.00 N ATOM 160 CA LYS A 14 -7.688 4.745 -4.674 1.00 0.00 C ATOM 161 C LYS A 14 -6.813 3.560 -5.068 1.00 0.00 C ATOM 162 O LYS A 14 -6.358 3.463 -6.208 1.00 0.00 O ATOM 163 CB LYS A 14 -9.066 4.615 -5.327 1.00 0.00 C ATOM 164 CG LYS A 14 -9.661 3.221 -5.220 1.00 0.00 C ATOM 165 CD LYS A 14 -10.958 3.107 -6.002 1.00 0.00 C ATOM 166 CE LYS A 14 -11.423 1.662 -6.102 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.524 0.848 -6.966 1.00 0.00 N ATOM 0 H LYS A 14 -6.620 5.990 -5.980 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.804 4.743 -3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.747 5.328 -4.863 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.987 4.888 -6.379 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.945 2.489 -5.593 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.844 2.982 -4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.730 3.706 -5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.818 3.515 -7.003 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.463 1.224 -5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.436 1.634 -6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.997 -0.044 -7.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.303 1.378 -7.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.644 0.641 -6.453 1.00 0.00 H new ATOM 181 N CYS A 15 -6.583 2.659 -4.119 1.00 0.00 N ATOM 182 CA CYS A 15 -5.763 1.479 -4.366 1.00 0.00 C ATOM 183 C CYS A 15 -6.465 0.520 -5.324 1.00 0.00 C ATOM 184 O CYS A 15 -7.594 0.098 -5.079 1.00 0.00 O ATOM 185 CB CYS A 15 -5.451 0.764 -3.050 1.00 0.00 C ATOM 186 SG CYS A 15 -4.342 -0.670 -3.228 1.00 0.00 S ATOM 0 H CYS A 15 -6.953 2.724 -3.171 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.830 1.806 -4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.998 1.476 -2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.386 0.433 -2.598 1.00 0.00 H new ATOM 191 N ASN A 16 -5.787 0.182 -6.416 1.00 0.00 N ATOM 192 CA ASN A 16 -6.345 -0.726 -7.412 1.00 0.00 C ATOM 193 C ASN A 16 -6.007 -2.175 -7.076 1.00 0.00 C ATOM 194 O ASN A 16 -6.131 -3.063 -7.920 1.00 0.00 O ATOM 195 CB ASN A 16 -5.817 -0.376 -8.805 1.00 0.00 C ATOM 196 CG ASN A 16 -6.610 0.737 -9.461 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.840 0.716 -9.471 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.905 1.718 -10.014 1.00 0.00 N ATOM 0 H ASN A 16 -4.851 0.523 -6.634 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.429 -0.613 -7.404 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.771 -0.078 -8.730 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.851 -1.264 -9.437 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.383 2.495 -10.471 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.886 1.694 -9.982 1.00 0.00 H new ATOM 205 N GLU A 17 -5.581 -2.407 -5.838 1.00 0.00 N ATOM 206 CA GLU A 17 -5.225 -3.748 -5.392 1.00 0.00 C ATOM 207 C GLU A 17 -6.353 -4.366 -4.571 1.00 0.00 C ATOM 208 O GLU A 17 -6.788 -5.487 -4.837 1.00 0.00 O ATOM 209 CB GLU A 17 -3.939 -3.710 -4.564 1.00 0.00 C ATOM 210 CG GLU A 17 -2.821 -2.912 -5.212 1.00 0.00 C ATOM 211 CD GLU A 17 -2.512 -3.379 -6.622 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.420 -3.326 -7.477 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.362 -3.797 -6.868 1.00 0.00 O ATOM 0 H GLU A 17 -5.474 -1.684 -5.127 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.062 -4.365 -6.276 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.159 -3.282 -3.586 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.595 -4.731 -4.396 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.098 -1.858 -5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.922 -2.992 -4.601 1.00 0.00 H new ATOM 220 N CYS A 18 -6.824 -3.627 -3.572 1.00 0.00 N ATOM 221 CA CYS A 18 -7.900 -4.100 -2.711 1.00 0.00 C ATOM 222 C CYS A 18 -9.178 -3.299 -2.948 1.00 0.00 C ATOM 223 O CYS A 18 -10.267 -3.863 -3.045 1.00 0.00 O ATOM 224 CB CYS A 18 -7.487 -4.000 -1.241 1.00 0.00 C ATOM 225 SG CYS A 18 -6.966 -2.331 -0.728 1.00 0.00 S ATOM 0 H CYS A 18 -6.476 -2.697 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.096 -5.144 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.323 -4.316 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.670 -4.697 -1.056 1.00 0.00 H new ATOM 230 N GLY A 19 -9.035 -1.981 -3.039 1.00 0.00 N ATOM 231 CA GLY A 19 -10.185 -1.124 -3.263 1.00 0.00 C ATOM 232 C GLY A 19 -10.360 -0.090 -2.169 1.00 0.00 C ATOM 233 O GLY A 19 -11.479 0.179 -1.731 1.00 0.00 O ATOM 0 H GLY A 19 -8.144 -1.491 -2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.076 -0.618 -4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.084 -1.737 -3.326 1.00 0.00 H new ATOM 237 N LYS A 20 -9.251 0.491 -1.723 1.00 0.00 N ATOM 238 CA LYS A 20 -9.286 1.501 -0.672 1.00 0.00 C ATOM 239 C LYS A 20 -9.026 2.891 -1.244 1.00 0.00 C ATOM 240 O LYS A 20 -8.567 3.030 -2.378 1.00 0.00 O ATOM 241 CB LYS A 20 -8.248 1.180 0.406 1.00 0.00 C ATOM 242 CG LYS A 20 -8.630 0.002 1.286 1.00 0.00 C ATOM 243 CD LYS A 20 -7.435 -0.521 2.066 1.00 0.00 C ATOM 244 CE LYS A 20 -7.783 -1.788 2.834 1.00 0.00 C ATOM 245 NZ LYS A 20 -6.568 -2.460 3.373 1.00 0.00 N ATOM 0 H LYS A 20 -8.317 0.279 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.280 1.491 -0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.292 0.970 -0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.104 2.060 1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.415 0.304 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.041 -0.797 0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.612 -0.724 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.090 0.244 2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.456 -1.542 3.655 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.318 -2.475 2.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.846 -3.319 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.937 -2.718 2.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.071 -1.813 4.019 1.00 0.00 H new ATOM 259 N VAL A 21 -9.322 3.917 -0.452 1.00 0.00 N ATOM 260 CA VAL A 21 -9.118 5.296 -0.879 1.00 0.00 C ATOM 261 C VAL A 21 -8.298 6.073 0.145 1.00 0.00 C ATOM 262 O VAL A 21 -8.334 5.776 1.339 1.00 0.00 O ATOM 263 CB VAL A 21 -10.459 6.019 -1.103 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.245 7.323 -1.856 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.432 5.117 -1.847 1.00 0.00 C ATOM 0 H VAL A 21 -9.704 3.819 0.489 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.573 5.258 -1.822 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.890 6.257 -0.131 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.204 7.819 -2.005 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.586 7.972 -1.279 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.791 7.114 -2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.374 5.644 -1.997 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.010 4.846 -2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.610 4.214 -1.263 1.00 0.00 H new ATOM 275 N PHE A 22 -7.561 7.071 -0.330 1.00 0.00 N ATOM 276 CA PHE A 22 -6.731 7.892 0.544 1.00 0.00 C ATOM 277 C PHE A 22 -6.873 9.371 0.197 1.00 0.00 C ATOM 278 O PHE A 22 -7.198 9.727 -0.936 1.00 0.00 O ATOM 279 CB PHE A 22 -5.265 7.469 0.436 1.00 0.00 C ATOM 280 CG PHE A 22 -5.056 5.988 0.576 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.223 5.146 -0.511 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.691 5.439 1.794 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.032 3.783 -0.385 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.498 4.077 1.927 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.668 3.248 0.835 1.00 0.00 C ATOM 0 H PHE A 22 -7.521 7.331 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.069 7.744 1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.872 7.794 -0.527 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.689 7.983 1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.506 5.559 -1.468 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.556 6.083 2.650 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.167 3.137 -1.240 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.215 3.661 2.883 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.516 2.183 0.935 1.00 0.00 H new ATOM 295 N THR A 23 -6.627 10.230 1.182 1.00 0.00 N ATOM 296 CA THR A 23 -6.729 11.670 0.983 1.00 0.00 C ATOM 297 C THR A 23 -5.508 12.211 0.248 1.00 0.00 C ATOM 298 O THR A 23 -5.591 13.219 -0.453 1.00 0.00 O ATOM 299 CB THR A 23 -6.878 12.414 2.324 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.916 13.827 2.098 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.728 12.075 3.260 1.00 0.00 C ATOM 0 H THR A 23 -6.356 9.953 2.125 1.00 0.00 H new ATOM 0 HA THR A 23 -7.620 11.843 0.379 1.00 0.00 H new ATOM 0 HB THR A 23 -7.811 12.096 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.012 14.293 2.955 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.854 12.612 4.200 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.720 11.002 3.453 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.785 12.368 2.799 1.00 0.00 H new ATOM 309 N GLN A 24 -4.376 11.534 0.412 1.00 0.00 N ATOM 310 CA GLN A 24 -3.138 11.948 -0.238 1.00 0.00 C ATOM 311 C GLN A 24 -2.564 10.818 -1.087 1.00 0.00 C ATOM 312 O GLN A 24 -3.092 9.707 -1.097 1.00 0.00 O ATOM 313 CB GLN A 24 -2.111 12.387 0.808 1.00 0.00 C ATOM 314 CG GLN A 24 -2.550 13.594 1.622 1.00 0.00 C ATOM 315 CD GLN A 24 -1.379 14.411 2.131 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.242 14.228 1.694 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.651 15.319 3.062 1.00 0.00 N ATOM 0 H GLN A 24 -4.291 10.697 0.989 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.365 12.790 -0.892 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.915 11.555 1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.171 12.619 0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.191 14.227 1.009 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.149 13.258 2.468 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.608 15.437 3.395 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.903 15.898 3.443 1.00 0.00 H new ATOM 326 N ASN A 25 -1.481 11.111 -1.799 1.00 0.00 N ATOM 327 CA ASN A 25 -0.837 10.120 -2.653 1.00 0.00 C ATOM 328 C ASN A 25 0.203 9.322 -1.871 1.00 0.00 C ATOM 329 O ASN A 25 0.300 8.103 -2.013 1.00 0.00 O ATOM 330 CB ASN A 25 -0.176 10.802 -3.852 1.00 0.00 C ATOM 331 CG ASN A 25 0.718 11.956 -3.441 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.238 13.044 -3.122 1.00 0.00 O ATOM 333 ND2 ASN A 25 2.025 11.723 -3.448 1.00 0.00 N ATOM 0 H ASN A 25 -1.031 12.026 -1.802 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.603 9.433 -3.011 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.412 10.069 -4.404 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.948 11.167 -4.530 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.676 12.462 -3.182 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.378 10.805 -3.720 1.00 0.00 H new ATOM 340 N SER A 26 0.977 10.019 -1.045 1.00 0.00 N ATOM 341 CA SER A 26 2.011 9.376 -0.243 1.00 0.00 C ATOM 342 C SER A 26 1.429 8.227 0.575 1.00 0.00 C ATOM 343 O SER A 26 2.069 7.191 0.755 1.00 0.00 O ATOM 344 CB SER A 26 2.671 10.396 0.688 1.00 0.00 C ATOM 345 OG SER A 26 1.715 11.298 1.216 1.00 0.00 O ATOM 0 H SER A 26 0.908 11.028 -0.914 1.00 0.00 H new ATOM 0 HA SER A 26 2.763 8.972 -0.921 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.174 9.876 1.503 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.435 10.949 0.143 1.00 0.00 H new ATOM 0 HG SER A 26 2.162 11.938 1.809 1.00 0.00 H new ATOM 351 N HIS A 27 0.210 8.419 1.069 1.00 0.00 N ATOM 352 CA HIS A 27 -0.461 7.399 1.868 1.00 0.00 C ATOM 353 C HIS A 27 -0.813 6.185 1.014 1.00 0.00 C ATOM 354 O HIS A 27 -0.826 5.053 1.500 1.00 0.00 O ATOM 355 CB HIS A 27 -1.726 7.971 2.507 1.00 0.00 C ATOM 356 CG HIS A 27 -1.495 9.252 3.249 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.500 10.157 3.519 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.366 9.777 3.779 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.998 11.183 4.182 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.705 10.977 4.353 1.00 0.00 N ATOM 0 H HIS A 27 -0.333 9.271 0.930 1.00 0.00 H new ATOM 0 HA HIS A 27 0.223 7.082 2.655 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.471 8.140 1.730 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.142 7.233 3.193 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.619 9.334 3.755 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.551 12.044 4.526 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.063 11.607 4.833 1.00 0.00 H new ATOM 368 N LEU A 28 -1.098 6.427 -0.261 1.00 0.00 N ATOM 369 CA LEU A 28 -1.452 5.353 -1.183 1.00 0.00 C ATOM 370 C LEU A 28 -0.209 4.595 -1.638 1.00 0.00 C ATOM 371 O LEU A 28 -0.197 3.364 -1.667 1.00 0.00 O ATOM 372 CB LEU A 28 -2.190 5.920 -2.397 1.00 0.00 C ATOM 373 CG LEU A 28 -2.275 5.003 -3.619 1.00 0.00 C ATOM 374 CD1 LEU A 28 -2.976 3.701 -3.261 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.997 5.703 -4.761 1.00 0.00 C ATOM 0 H LEU A 28 -1.091 7.357 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.108 4.658 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.203 6.181 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.699 6.846 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.262 4.769 -3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.027 3.061 -4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.418 3.192 -2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.985 3.916 -2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.048 5.036 -5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.006 5.967 -4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.454 6.608 -5.035 1.00 0.00 H new ATOM 387 N ALA A 29 0.835 5.337 -1.990 1.00 0.00 N ATOM 388 CA ALA A 29 2.085 4.735 -2.439 1.00 0.00 C ATOM 389 C ALA A 29 2.710 3.884 -1.339 1.00 0.00 C ATOM 390 O ALA A 29 3.274 2.823 -1.606 1.00 0.00 O ATOM 391 CB ALA A 29 3.057 5.813 -2.893 1.00 0.00 C ATOM 0 H ALA A 29 0.841 6.357 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 29 1.863 4.083 -3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.986 5.349 -3.225 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.617 6.376 -3.717 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.266 6.488 -2.063 1.00 0.00 H new ATOM 397 N ARG A 30 2.607 4.357 -0.101 1.00 0.00 N ATOM 398 CA ARG A 30 3.165 3.641 1.040 1.00 0.00 C ATOM 399 C ARG A 30 2.274 2.466 1.433 1.00 0.00 C ATOM 400 O ARG A 30 2.763 1.399 1.806 1.00 0.00 O ATOM 401 CB ARG A 30 3.335 4.586 2.230 1.00 0.00 C ATOM 402 CG ARG A 30 2.019 5.029 2.849 1.00 0.00 C ATOM 403 CD ARG A 30 2.204 6.250 3.736 1.00 0.00 C ATOM 404 NE ARG A 30 1.158 6.352 4.752 1.00 0.00 N ATOM 405 CZ ARG A 30 0.995 5.467 5.729 1.00 0.00 C ATOM 406 NH1 ARG A 30 1.804 4.421 5.823 1.00 0.00 N ATOM 407 NH2 ARG A 30 0.020 5.629 6.615 1.00 0.00 N ATOM 0 H ARG A 30 2.142 5.233 0.137 1.00 0.00 H new ATOM 0 HA ARG A 30 4.142 3.254 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.937 4.092 2.992 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.890 5.467 1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.303 5.257 2.060 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.598 4.212 3.435 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.178 6.201 4.222 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.200 7.149 3.120 1.00 0.00 H new ATOM 0 HE ARG A 30 0.519 7.146 4.708 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.554 4.294 5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.676 3.743 6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.604 6.433 6.545 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.105 4.950 7.365 1.00 0.00 H new ATOM 421 N HIS A 31 0.963 2.670 1.346 1.00 0.00 N ATOM 422 CA HIS A 31 0.003 1.628 1.693 1.00 0.00 C ATOM 423 C HIS A 31 0.227 0.379 0.845 1.00 0.00 C ATOM 424 O HIS A 31 0.222 -0.740 1.359 1.00 0.00 O ATOM 425 CB HIS A 31 -1.426 2.138 1.503 1.00 0.00 C ATOM 426 CG HIS A 31 -2.419 1.050 1.232 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.964 0.264 2.225 1.00 0.00 N ATOM 428 CD2 HIS A 31 -2.967 0.620 0.071 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.802 -0.604 1.687 1.00 0.00 C ATOM 430 NE2 HIS A 31 -3.823 -0.408 0.381 1.00 0.00 N ATOM 0 H HIS A 31 0.542 3.547 1.038 1.00 0.00 H new ATOM 0 HA HIS A 31 0.151 1.366 2.741 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.731 2.682 2.397 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.443 2.848 0.676 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.753 0.341 3.220 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.768 1.012 -0.915 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.373 -1.347 2.224 1.00 0.00 H new ATOM 438 N ARG A 32 0.422 0.579 -0.454 1.00 0.00 N ATOM 439 CA ARG A 32 0.646 -0.531 -1.372 1.00 0.00 C ATOM 440 C ARG A 32 1.579 -1.568 -0.755 1.00 0.00 C ATOM 441 O ARG A 32 1.428 -2.768 -0.984 1.00 0.00 O ATOM 442 CB ARG A 32 1.233 -0.021 -2.689 1.00 0.00 C ATOM 443 CG ARG A 32 0.245 0.771 -3.530 1.00 0.00 C ATOM 444 CD ARG A 32 0.948 1.541 -4.638 1.00 0.00 C ATOM 445 NE ARG A 32 0.106 2.600 -5.188 1.00 0.00 N ATOM 446 CZ ARG A 32 0.470 3.375 -6.203 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.654 3.211 -6.776 1.00 0.00 N ATOM 448 NH2 ARG A 32 -0.352 4.318 -6.647 1.00 0.00 N ATOM 0 H ARG A 32 0.429 1.499 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.315 -1.005 -1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.098 0.606 -2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.593 -0.870 -3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.489 0.093 -3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.302 1.466 -2.893 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.869 1.975 -4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.231 0.853 -5.434 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.812 2.753 -4.770 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.289 2.488 -6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.930 3.808 -7.555 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.264 4.448 -6.208 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.072 4.913 -7.427 1.00 0.00 H new ATOM 462 N ARG A 33 2.544 -1.097 0.029 1.00 0.00 N ATOM 463 CA ARG A 33 3.503 -1.982 0.677 1.00 0.00 C ATOM 464 C ARG A 33 2.788 -3.116 1.408 1.00 0.00 C ATOM 465 O ARG A 33 3.191 -4.276 1.321 1.00 0.00 O ATOM 466 CB ARG A 33 4.372 -1.196 1.660 1.00 0.00 C ATOM 467 CG ARG A 33 5.452 -0.364 0.988 1.00 0.00 C ATOM 468 CD ARG A 33 6.590 -0.048 1.946 1.00 0.00 C ATOM 469 NE ARG A 33 7.817 0.311 1.239 1.00 0.00 N ATOM 470 CZ ARG A 33 9.030 0.190 1.766 1.00 0.00 C ATOM 471 NH1 ARG A 33 9.178 -0.278 2.997 1.00 0.00 N ATOM 472 NH2 ARG A 33 10.098 0.538 1.060 1.00 0.00 N ATOM 0 H ARG A 33 2.682 -0.107 0.230 1.00 0.00 H new ATOM 0 HA ARG A 33 4.140 -2.414 -0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.734 -0.539 2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.841 -1.893 2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.842 -0.902 0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.019 0.565 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.296 0.772 2.601 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.778 -0.912 2.583 1.00 0.00 H new ATOM 0 HE ARG A 33 7.738 0.674 0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.359 -0.546 3.542 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.111 -0.370 3.399 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.988 0.899 0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.030 0.445 1.465 1.00 0.00 H new ATOM 486 N VAL A 34 1.726 -2.771 2.129 1.00 0.00 N ATOM 487 CA VAL A 34 0.955 -3.758 2.874 1.00 0.00 C ATOM 488 C VAL A 34 0.711 -5.010 2.039 1.00 0.00 C ATOM 489 O VAL A 34 0.529 -6.103 2.576 1.00 0.00 O ATOM 490 CB VAL A 34 -0.401 -3.185 3.329 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.195 -2.009 4.270 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.236 -2.776 2.125 1.00 0.00 C ATOM 0 H VAL A 34 1.380 -1.815 2.213 1.00 0.00 H new ATOM 0 HA VAL A 34 1.543 -4.020 3.753 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.941 -3.961 3.871 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.164 -1.618 4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.362 -2.338 5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.365 -1.227 3.758 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.191 -2.373 2.464 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.703 -2.015 1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.413 -3.646 1.493 1.00 0.00 H new ATOM 502 N HIS A 35 0.710 -4.843 0.720 1.00 0.00 N ATOM 503 CA HIS A 35 0.489 -5.961 -0.192 1.00 0.00 C ATOM 504 C HIS A 35 1.796 -6.695 -0.477 1.00 0.00 C ATOM 505 O HIS A 35 2.025 -7.796 0.024 1.00 0.00 O ATOM 506 CB HIS A 35 -0.127 -5.465 -1.500 1.00 0.00 C ATOM 507 CG HIS A 35 -1.515 -4.924 -1.341 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.645 -5.706 -1.456 1.00 0.00 N ATOM 509 CD2 HIS A 35 -1.952 -3.672 -1.072 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.717 -4.957 -1.267 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.323 -3.718 -1.032 1.00 0.00 N ATOM 0 H HIS A 35 0.860 -3.946 0.259 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.202 -6.657 0.285 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.511 -4.688 -1.921 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.146 -6.285 -2.217 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.652 -6.706 -1.656 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.336 -2.798 -0.917 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.741 -5.299 -1.299 1.00 0.00 H new ATOM 519 N THR A 36 2.651 -6.077 -1.287 1.00 0.00 N ATOM 520 CA THR A 36 3.934 -6.672 -1.641 1.00 0.00 C ATOM 521 C THR A 36 4.613 -7.281 -0.420 1.00 0.00 C ATOM 522 O THR A 36 5.172 -8.375 -0.489 1.00 0.00 O ATOM 523 CB THR A 36 4.878 -5.634 -2.276 1.00 0.00 C ATOM 524 OG1 THR A 36 6.135 -6.244 -2.591 1.00 0.00 O ATOM 525 CG2 THR A 36 5.100 -4.459 -1.337 1.00 0.00 C ATOM 0 H THR A 36 2.478 -5.165 -1.710 1.00 0.00 H new ATOM 0 HA THR A 36 3.729 -7.458 -2.368 1.00 0.00 H new ATOM 0 HB THR A 36 4.414 -5.265 -3.191 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.729 -5.578 -2.996 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.770 -3.739 -1.807 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.145 -3.979 -1.122 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.544 -4.815 -0.408 1.00 0.00 H new ATOM 533 N GLY A 37 4.561 -6.565 0.700 1.00 0.00 N ATOM 534 CA GLY A 37 5.175 -7.052 1.921 1.00 0.00 C ATOM 535 C GLY A 37 4.240 -6.974 3.111 1.00 0.00 C ATOM 536 O GLY A 37 3.947 -5.888 3.610 1.00 0.00 O ATOM 0 H GLY A 37 4.105 -5.657 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.491 -8.085 1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.073 -6.470 2.130 1.00 0.00 H new ATOM 540 N GLY A 38 3.768 -8.130 3.568 1.00 0.00 N ATOM 541 CA GLY A 38 2.864 -8.167 4.702 1.00 0.00 C ATOM 542 C GLY A 38 2.582 -9.579 5.174 1.00 0.00 C ATOM 543 O GLY A 38 2.585 -10.520 4.380 1.00 0.00 O ATOM 0 H GLY A 38 3.996 -9.042 3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.292 -7.592 5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.925 -7.684 4.430 1.00 0.00 H new ATOM 547 N LYS A 39 2.341 -9.730 6.472 1.00 0.00 N ATOM 548 CA LYS A 39 2.057 -11.038 7.051 1.00 0.00 C ATOM 549 C LYS A 39 0.712 -11.034 7.771 1.00 0.00 C ATOM 550 O LYS A 39 0.636 -10.910 8.994 1.00 0.00 O ATOM 551 CB LYS A 39 3.167 -11.440 8.024 1.00 0.00 C ATOM 552 CG LYS A 39 3.199 -12.927 8.330 1.00 0.00 C ATOM 553 CD LYS A 39 4.341 -13.278 9.270 1.00 0.00 C ATOM 554 CE LYS A 39 5.615 -13.599 8.503 1.00 0.00 C ATOM 555 NZ LYS A 39 6.320 -12.365 8.059 1.00 0.00 N ATOM 0 H LYS A 39 2.337 -8.962 7.143 1.00 0.00 H new ATOM 0 HA LYS A 39 2.013 -11.765 6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.129 -11.143 7.607 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.039 -10.889 8.956 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.252 -13.228 8.778 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.305 -13.488 7.402 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.524 -12.445 9.949 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.059 -14.134 9.884 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.279 -14.190 9.133 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.372 -14.211 7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.341 -12.470 8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.147 -12.212 7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.965 -11.549 8.598 1.00 0.00 H new ATOM 569 N PRO A 40 -0.375 -11.174 6.998 1.00 0.00 N ATOM 570 CA PRO A 40 -1.736 -11.192 7.541 1.00 0.00 C ATOM 571 C PRO A 40 -2.023 -12.457 8.344 1.00 0.00 C ATOM 572 O PRO A 40 -1.169 -13.334 8.465 1.00 0.00 O ATOM 573 CB PRO A 40 -2.618 -11.140 6.291 1.00 0.00 C ATOM 574 CG PRO A 40 -1.773 -11.718 5.208 1.00 0.00 C ATOM 575 CD PRO A 40 -0.358 -11.327 5.533 1.00 0.00 C ATOM 0 HA PRO A 40 -1.909 -10.370 8.235 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.534 -11.715 6.428 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.915 -10.117 6.058 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.879 -12.802 5.167 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.070 -11.332 4.233 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.353 -12.091 5.217 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.073 -10.400 5.035 1.00 0.00 H new ATOM 583 N SER A 41 -3.232 -12.544 8.890 1.00 0.00 N ATOM 584 CA SER A 41 -3.631 -13.700 9.684 1.00 0.00 C ATOM 585 C SER A 41 -3.269 -14.999 8.971 1.00 0.00 C ATOM 586 O SER A 41 -3.352 -15.093 7.747 1.00 0.00 O ATOM 587 CB SER A 41 -5.134 -13.659 9.963 1.00 0.00 C ATOM 588 OG SER A 41 -5.466 -14.456 11.087 1.00 0.00 O ATOM 0 H SER A 41 -3.952 -11.828 8.797 1.00 0.00 H new ATOM 0 HA SER A 41 -3.092 -13.664 10.631 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.447 -12.630 10.138 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.679 -14.013 9.088 1.00 0.00 H new ATOM 0 HG SER A 41 -6.432 -14.412 11.246 1.00 0.00 H new ATOM 594 N GLY A 42 -2.868 -16.001 9.747 1.00 0.00 N ATOM 595 CA GLY A 42 -2.499 -17.282 9.173 1.00 0.00 C ATOM 596 C GLY A 42 -2.095 -18.294 10.227 1.00 0.00 C ATOM 597 O GLY A 42 -2.426 -18.162 11.405 1.00 0.00 O ATOM 0 H GLY A 42 -2.792 -15.949 10.763 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.338 -17.675 8.599 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.674 -17.140 8.475 1.00 0.00 H new ATOM 601 N PRO A 43 -1.363 -19.335 9.803 1.00 0.00 N ATOM 602 CA PRO A 43 -0.898 -20.395 10.703 1.00 0.00 C ATOM 603 C PRO A 43 0.176 -19.906 11.668 1.00 0.00 C ATOM 604 O PRO A 43 0.638 -18.769 11.574 1.00 0.00 O ATOM 605 CB PRO A 43 -0.323 -21.444 9.748 1.00 0.00 C ATOM 606 CG PRO A 43 0.065 -20.677 8.532 1.00 0.00 C ATOM 607 CD PRO A 43 -0.932 -19.557 8.413 1.00 0.00 C ATOM 0 HA PRO A 43 -1.700 -20.772 11.338 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.536 -21.951 10.187 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.060 -22.212 9.513 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.079 -20.288 8.623 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.045 -21.313 7.647 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.482 -18.662 7.984 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.770 -19.831 7.771 1.00 0.00 H new ATOM 615 N SER A 44 0.571 -20.773 12.595 1.00 0.00 N ATOM 616 CA SER A 44 1.590 -20.428 13.580 1.00 0.00 C ATOM 617 C SER A 44 2.989 -20.635 13.009 1.00 0.00 C ATOM 618 O SER A 44 3.280 -21.669 12.409 1.00 0.00 O ATOM 619 CB SER A 44 1.413 -21.270 14.845 1.00 0.00 C ATOM 620 OG SER A 44 0.361 -20.766 15.650 1.00 0.00 O ATOM 0 H SER A 44 0.201 -21.719 12.685 1.00 0.00 H new ATOM 0 HA SER A 44 1.472 -19.375 13.834 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.202 -22.304 14.571 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.342 -21.274 15.416 1.00 0.00 H new ATOM 0 HG SER A 44 0.267 -21.322 16.451 1.00 0.00 H new ATOM 626 N SER A 45 3.853 -19.643 13.201 1.00 0.00 N ATOM 627 CA SER A 45 5.221 -19.713 12.703 1.00 0.00 C ATOM 628 C SER A 45 6.200 -19.136 13.720 1.00 0.00 C ATOM 629 O SER A 45 5.799 -18.638 14.771 1.00 0.00 O ATOM 630 CB SER A 45 5.343 -18.959 11.377 1.00 0.00 C ATOM 631 OG SER A 45 4.923 -19.767 10.291 1.00 0.00 O ATOM 0 H SER A 45 3.629 -18.781 13.698 1.00 0.00 H new ATOM 0 HA SER A 45 5.469 -20.762 12.541 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.740 -18.052 11.414 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.377 -18.649 11.225 1.00 0.00 H new ATOM 0 HG SER A 45 5.009 -19.262 9.455 1.00 0.00 H new ATOM 637 N GLY A 46 7.489 -19.208 13.399 1.00 0.00 N ATOM 638 CA GLY A 46 8.506 -18.689 14.295 1.00 0.00 C ATOM 639 C GLY A 46 9.646 -18.020 13.553 1.00 0.00 C ATOM 640 O GLY A 46 9.389 -17.164 12.707 1.00 0.00 O ATOM 0 H GLY A 46 7.846 -19.616 12.535 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.052 -17.972 14.979 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.900 -19.503 14.903 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -4.740 -1.842 -1.220 1.00 0.00 ZN