USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 163 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 LYS NZ :NH3+ -179:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 GLN : amide:sc= -2.89! C(o=-2.9!,f=-10!) USER MOD Single : A 1 GLY N :NH3+ 168:sc= -0.0128 (180deg=-0.197) USER MOD Single : A 3 ASN : amide:sc= -1.92! C(o=-1.9!,f=-7.5!) USER MOD Single : A 10 SER OG : rot -103:sc= -8.68! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -8! C(o=-8!,f=-7.1!) USER MOD Single : A 22 GLN : amide:sc= -3.82! C(o=-3.8!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.869 -4.854 -2.131 1.00 0.00 N ATOM 2 CA GLY A 1 -6.924 -4.148 -1.220 1.00 0.00 C ATOM 3 C GLY A 1 -5.678 -3.727 -2.002 1.00 0.00 C ATOM 4 O GLY A 1 -4.592 -3.650 -1.463 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.613 -5.315 -1.570 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.301 -4.168 -2.782 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.353 -5.572 -2.678 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.407 -3.272 -0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.644 -4.800 -0.393 1.00 0.00 H new ATOM 10 N ARG A 2 -5.827 -3.452 -3.268 1.00 0.00 N ATOM 11 CA ARG A 2 -4.652 -3.034 -4.086 1.00 0.00 C ATOM 12 C ARG A 2 -3.437 -3.905 -3.758 1.00 0.00 C ATOM 13 O ARG A 2 -3.556 -4.953 -3.157 1.00 0.00 O ATOM 14 CB ARG A 2 -4.389 -1.584 -3.685 1.00 0.00 C ATOM 15 CG ARG A 2 -5.379 -0.666 -4.403 1.00 0.00 C ATOM 16 CD ARG A 2 -6.540 -0.327 -3.465 1.00 0.00 C ATOM 17 NE ARG A 2 -7.635 0.139 -4.360 1.00 0.00 N ATOM 18 CZ ARG A 2 -8.874 -0.171 -4.093 1.00 0.00 C ATOM 19 NH1 ARG A 2 -9.165 -1.358 -3.636 1.00 0.00 N ATOM 20 NH2 ARG A 2 -9.822 0.704 -4.285 1.00 0.00 N ATOM 0 H ARG A 2 -6.712 -3.498 -3.773 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.838 -3.138 -5.155 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.489 -1.471 -2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.367 -1.305 -3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.877 0.248 -4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.756 -1.153 -5.302 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.847 -1.198 -2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.258 0.447 -2.751 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.416 0.701 -5.183 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.424 -2.043 -3.488 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.133 -1.601 -3.427 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.595 1.631 -4.644 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.790 0.461 -4.076 1.00 0.00 H new ATOM 34 N ASN A 3 -2.269 -3.475 -4.150 1.00 0.00 N ATOM 35 CA ASN A 3 -1.045 -4.273 -3.861 1.00 0.00 C ATOM 36 C ASN A 3 -0.208 -3.586 -2.789 1.00 0.00 C ATOM 37 O ASN A 3 -0.382 -2.417 -2.514 1.00 0.00 O ATOM 38 CB ASN A 3 -0.280 -4.324 -5.184 1.00 0.00 C ATOM 39 CG ASN A 3 -1.196 -4.859 -6.284 1.00 0.00 C ATOM 40 OD1 ASN A 3 -2.347 -4.479 -6.373 1.00 0.00 O ATOM 41 ND2 ASN A 3 -0.730 -5.733 -7.134 1.00 0.00 N ATOM 0 H ASN A 3 -2.110 -2.605 -4.658 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.283 -5.270 -3.489 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.079 -3.329 -5.447 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.597 -4.963 -5.084 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.332 -6.097 -7.873 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.236 -6.052 -7.059 1.00 0.00 H new ATOM 48 N ASP A 4 0.692 -4.307 -2.173 1.00 0.00 N ATOM 49 CA ASP A 4 1.537 -3.691 -1.118 1.00 0.00 C ATOM 50 C ASP A 4 2.993 -3.636 -1.561 1.00 0.00 C ATOM 51 O ASP A 4 3.867 -4.157 -0.899 1.00 0.00 O ATOM 52 CB ASP A 4 1.373 -4.606 0.062 1.00 0.00 C ATOM 53 CG ASP A 4 0.113 -4.208 0.808 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.963 -4.454 0.288 1.00 0.00 O ATOM 55 OD2 ASP A 4 0.244 -3.651 1.876 1.00 0.00 O ATOM 0 H ASP A 4 0.875 -5.293 -2.357 1.00 0.00 H new ATOM 0 HA ASP A 4 1.248 -2.664 -0.894 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.306 -5.642 -0.269 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.240 -4.536 0.719 1.00 0.00 H new ATOM 60 N PRO A 5 3.203 -2.995 -2.670 1.00 0.00 N ATOM 61 CA PRO A 5 4.570 -2.848 -3.225 1.00 0.00 C ATOM 62 C PRO A 5 5.423 -2.028 -2.248 1.00 0.00 C ATOM 63 O PRO A 5 5.710 -2.485 -1.160 1.00 0.00 O ATOM 64 CB PRO A 5 4.327 -2.113 -4.546 1.00 0.00 C ATOM 65 CG PRO A 5 3.036 -1.394 -4.321 1.00 0.00 C ATOM 66 CD PRO A 5 2.203 -2.338 -3.511 1.00 0.00 C ATOM 0 HA PRO A 5 5.107 -3.784 -3.377 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.137 -1.420 -4.773 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.258 -2.807 -5.383 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.195 -0.454 -3.792 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.550 -1.150 -5.266 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.455 -1.813 -2.918 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.669 -3.051 -4.140 1.00 0.00 H new ATOM 74 N CYS A 6 5.804 -0.822 -2.611 1.00 0.00 N ATOM 75 CA CYS A 6 6.618 0.031 -1.696 1.00 0.00 C ATOM 76 C CYS A 6 7.551 -0.868 -0.853 1.00 0.00 C ATOM 77 O CYS A 6 7.956 -1.909 -1.333 1.00 0.00 O ATOM 78 CB CYS A 6 5.554 0.780 -0.886 1.00 0.00 C ATOM 79 SG CYS A 6 4.731 -0.345 0.259 1.00 0.00 S ATOM 0 H CYS A 6 5.581 -0.394 -3.510 1.00 0.00 H new ATOM 0 HA CYS A 6 7.292 0.735 -2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.017 1.598 -0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.821 1.225 -1.559 1.00 0.00 H new ATOM 84 N PRO A 7 7.880 -0.483 0.356 1.00 0.00 N ATOM 85 CA PRO A 7 8.758 -1.317 1.174 1.00 0.00 C ATOM 86 C PRO A 7 7.893 -2.175 2.080 1.00 0.00 C ATOM 87 O PRO A 7 8.300 -2.576 3.153 1.00 0.00 O ATOM 88 CB PRO A 7 9.536 -0.301 1.986 1.00 0.00 C ATOM 89 CG PRO A 7 8.658 0.907 2.052 1.00 0.00 C ATOM 90 CD PRO A 7 7.506 0.708 1.098 1.00 0.00 C ATOM 0 HA PRO A 7 9.407 -1.985 0.608 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.758 -0.681 2.983 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.491 -0.068 1.514 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.289 1.053 3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.222 1.801 1.786 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.564 0.570 1.629 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.378 1.567 0.439 1.00 0.00 H new ATOM 98 N CYS A 8 6.686 -2.446 1.661 1.00 0.00 N ATOM 99 CA CYS A 8 5.792 -3.260 2.515 1.00 0.00 C ATOM 100 C CYS A 8 5.744 -4.705 2.011 1.00 0.00 C ATOM 101 O CYS A 8 5.937 -5.643 2.759 1.00 0.00 O ATOM 102 CB CYS A 8 4.407 -2.620 2.417 1.00 0.00 C ATOM 103 SG CYS A 8 4.406 -1.041 3.300 1.00 0.00 S ATOM 0 H CYS A 8 6.289 -2.140 0.773 1.00 0.00 H new ATOM 0 HA CYS A 8 6.146 -3.286 3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.140 -2.464 1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.656 -3.286 2.842 1.00 0.00 H new ATOM 108 N GLY A 9 5.486 -4.888 0.741 1.00 0.00 N ATOM 109 CA GLY A 9 5.424 -6.272 0.184 1.00 0.00 C ATOM 110 C GLY A 9 4.336 -7.080 0.897 1.00 0.00 C ATOM 111 O GLY A 9 4.610 -7.817 1.825 1.00 0.00 O ATOM 0 H GLY A 9 5.316 -4.141 0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.216 -6.233 -0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.390 -6.764 0.303 1.00 0.00 H new ATOM 115 N SER A 10 3.101 -6.948 0.481 1.00 0.00 N ATOM 116 CA SER A 10 2.012 -7.699 1.140 1.00 0.00 C ATOM 117 C SER A 10 0.690 -7.527 0.374 1.00 0.00 C ATOM 118 O SER A 10 0.654 -7.524 -0.848 1.00 0.00 O ATOM 119 CB SER A 10 1.917 -7.058 2.512 1.00 0.00 C ATOM 120 OG SER A 10 1.475 -5.714 2.374 1.00 0.00 O ATOM 0 H SER A 10 2.809 -6.348 -0.290 1.00 0.00 H new ATOM 0 HA SER A 10 2.203 -8.771 1.181 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.224 -7.618 3.140 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.888 -7.084 3.006 1.00 0.00 H new ATOM 0 HG SER A 10 2.236 -5.107 2.481 1.00 0.00 H new ATOM 126 N GLY A 11 -0.390 -7.351 1.087 1.00 0.00 N ATOM 127 CA GLY A 11 -1.714 -7.163 0.422 1.00 0.00 C ATOM 128 C GLY A 11 -2.599 -6.204 1.234 1.00 0.00 C ATOM 129 O GLY A 11 -3.791 -6.116 1.009 1.00 0.00 O ATOM 0 H GLY A 11 -0.413 -7.329 2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.569 -6.768 -0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.214 -8.126 0.317 1.00 0.00 H new ATOM 133 N LYS A 12 -2.036 -5.479 2.165 1.00 0.00 N ATOM 134 CA LYS A 12 -2.863 -4.525 2.972 1.00 0.00 C ATOM 135 C LYS A 12 -1.985 -3.428 3.581 1.00 0.00 C ATOM 136 O LYS A 12 -2.383 -2.286 3.704 1.00 0.00 O ATOM 137 CB LYS A 12 -3.509 -5.381 4.063 1.00 0.00 C ATOM 138 CG LYS A 12 -4.929 -5.759 3.634 1.00 0.00 C ATOM 139 CD LYS A 12 -5.942 -4.938 4.434 1.00 0.00 C ATOM 140 CE LYS A 12 -5.523 -3.465 4.437 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.797 -2.694 4.546 1.00 0.00 N ATOM 0 H LYS A 12 -1.044 -5.504 2.403 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.610 -4.015 2.364 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.917 -6.280 4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.535 -4.832 5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.058 -5.576 2.567 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.098 -6.823 3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.935 -5.043 3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.002 -5.312 5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.858 -3.247 5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.984 -3.207 3.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.588 -1.675 4.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.414 -2.928 3.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.277 -2.941 5.435 1.00 0.00 H new ATOM 155 N LYS A 13 -0.794 -3.776 3.948 1.00 0.00 N ATOM 156 CA LYS A 13 0.152 -2.780 4.543 1.00 0.00 C ATOM 157 C LYS A 13 0.053 -1.440 3.822 1.00 0.00 C ATOM 158 O LYS A 13 -0.471 -0.471 4.333 1.00 0.00 O ATOM 159 CB LYS A 13 1.566 -3.349 4.340 1.00 0.00 C ATOM 160 CG LYS A 13 1.695 -4.751 4.929 1.00 0.00 C ATOM 161 CD LYS A 13 1.703 -4.672 6.457 1.00 0.00 C ATOM 162 CE LYS A 13 3.127 -4.400 6.952 1.00 0.00 C ATOM 163 NZ LYS A 13 3.011 -4.332 8.436 1.00 0.00 N ATOM 0 H LYS A 13 -0.420 -4.721 3.864 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.082 -2.616 5.595 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.798 -3.378 3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.296 -2.688 4.808 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.867 -5.375 4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.612 -5.221 4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.033 -3.881 6.793 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.332 -5.605 6.881 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.810 -5.192 6.645 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.516 -3.468 6.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.947 -4.148 8.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.360 -3.565 8.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.645 -5.236 8.797 1.00 0.00 H new ATOM 177 N TYR A 14 0.578 -1.403 2.639 1.00 0.00 N ATOM 178 CA TYR A 14 0.576 -0.170 1.816 1.00 0.00 C ATOM 179 C TYR A 14 -0.679 0.659 2.059 1.00 0.00 C ATOM 180 O TYR A 14 -0.599 1.793 2.480 1.00 0.00 O ATOM 181 CB TYR A 14 0.611 -0.709 0.401 1.00 0.00 C ATOM 182 CG TYR A 14 0.996 0.391 -0.551 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.210 1.542 -0.647 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.156 0.268 -1.325 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.581 2.571 -1.517 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.530 1.297 -2.192 1.00 0.00 C ATOM 187 CZ TYR A 14 1.743 2.451 -2.289 1.00 0.00 C ATOM 188 OH TYR A 14 2.110 3.468 -3.146 1.00 0.00 O ATOM 0 H TYR A 14 1.024 -2.204 2.192 1.00 0.00 H new ATOM 0 HA TYR A 14 1.406 0.498 2.044 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.325 -1.530 0.332 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.365 -1.112 0.131 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.684 1.637 -0.049 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.762 -0.623 -1.252 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.029 3.459 -1.594 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.426 1.203 -2.788 1.00 0.00 H new ATOM 0 HH TYR A 14 2.941 3.225 -3.605 1.00 0.00 H new ATOM 198 N LYS A 15 -1.835 0.114 1.805 1.00 0.00 N ATOM 199 CA LYS A 15 -3.076 0.899 2.042 1.00 0.00 C ATOM 200 C LYS A 15 -2.948 1.631 3.378 1.00 0.00 C ATOM 201 O LYS A 15 -3.206 2.813 3.485 1.00 0.00 O ATOM 202 CB LYS A 15 -4.201 -0.136 2.099 1.00 0.00 C ATOM 203 CG LYS A 15 -5.181 0.109 0.951 1.00 0.00 C ATOM 204 CD LYS A 15 -6.491 0.666 1.510 1.00 0.00 C ATOM 205 CE LYS A 15 -7.661 -0.198 1.034 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.775 0.098 1.980 1.00 0.00 N ATOM 0 H LYS A 15 -1.974 -0.831 1.447 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.264 1.645 1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.787 -1.142 2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.721 -0.071 3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.751 0.810 0.235 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.368 -0.821 0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.456 0.681 2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.629 1.696 1.182 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.939 0.046 0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.401 -1.256 1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.612 -0.459 1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.485 -0.151 2.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.006 1.111 1.938 1.00 0.00 H new ATOM 220 N GLN A 16 -2.515 0.928 4.388 1.00 0.00 N ATOM 221 CA GLN A 16 -2.333 1.555 5.727 1.00 0.00 C ATOM 222 C GLN A 16 -0.987 2.285 5.781 1.00 0.00 C ATOM 223 O GLN A 16 -0.787 3.186 6.570 1.00 0.00 O ATOM 224 CB GLN A 16 -2.343 0.388 6.724 1.00 0.00 C ATOM 225 CG GLN A 16 -3.419 -0.638 6.343 1.00 0.00 C ATOM 226 CD GLN A 16 -4.783 0.049 6.251 1.00 0.00 C ATOM 227 OE1 GLN A 16 -4.892 1.153 5.755 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.839 -0.563 6.710 1.00 0.00 N ATOM 0 H GLN A 16 -2.277 -0.063 4.342 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.111 2.286 5.949 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.365 -0.092 6.740 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.531 0.763 7.730 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.170 -1.102 5.388 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.453 -1.435 7.085 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.750 -1.490 7.127 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.754 -0.115 6.652 1.00 0.00 H new ATOM 237 N CYS A 17 -0.062 1.898 4.944 1.00 0.00 N ATOM 238 CA CYS A 17 1.274 2.563 4.941 1.00 0.00 C ATOM 239 C CYS A 17 1.319 3.658 3.871 1.00 0.00 C ATOM 240 O CYS A 17 1.354 4.834 4.174 1.00 0.00 O ATOM 241 CB CYS A 17 2.263 1.441 4.613 1.00 0.00 C ATOM 242 SG CYS A 17 3.862 2.146 4.135 1.00 0.00 S ATOM 0 H CYS A 17 -0.174 1.149 4.261 1.00 0.00 H new ATOM 0 HA CYS A 17 1.503 3.046 5.891 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.387 0.790 5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.871 0.825 3.804 1.00 0.00 H new ATOM 247 N HIS A 18 1.317 3.280 2.623 1.00 0.00 N ATOM 248 CA HIS A 18 1.360 4.296 1.534 1.00 0.00 C ATOM 249 C HIS A 18 -0.046 4.545 0.968 1.00 0.00 C ATOM 250 O HIS A 18 -0.209 5.239 -0.015 1.00 0.00 O ATOM 251 CB HIS A 18 2.264 3.682 0.465 1.00 0.00 C ATOM 252 CG HIS A 18 3.701 3.799 0.891 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.749 3.432 0.062 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.280 4.235 2.056 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.894 3.654 0.735 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.665 4.144 1.956 1.00 0.00 N ATOM 0 H HIS A 18 1.287 2.310 2.310 1.00 0.00 H new ATOM 0 HA HIS A 18 1.729 5.259 1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.004 2.635 0.312 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.114 4.190 -0.488 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.742 4.595 2.921 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.878 3.459 0.336 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.356 4.397 2.663 1.00 0.00 H new ATOM 264 N GLY A 19 -1.065 3.993 1.576 1.00 0.00 N ATOM 265 CA GLY A 19 -2.443 4.217 1.057 1.00 0.00 C ATOM 266 C GLY A 19 -2.929 5.600 1.493 1.00 0.00 C ATOM 267 O GLY A 19 -3.967 6.066 1.069 1.00 0.00 O ATOM 0 H GLY A 19 -1.001 3.401 2.404 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.451 4.142 -0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.116 3.447 1.434 1.00 0.00 H new ATOM 271 N ARG A 20 -2.183 6.261 2.337 1.00 0.00 N ATOM 272 CA ARG A 20 -2.598 7.617 2.801 1.00 0.00 C ATOM 273 C ARG A 20 -1.372 8.486 3.079 1.00 0.00 C ATOM 274 O ARG A 20 -1.376 9.680 2.855 1.00 0.00 O ATOM 275 CB ARG A 20 -3.391 7.372 4.085 1.00 0.00 C ATOM 276 CG ARG A 20 -2.434 6.941 5.199 1.00 0.00 C ATOM 277 CD ARG A 20 -3.239 6.402 6.386 1.00 0.00 C ATOM 278 NE ARG A 20 -2.290 6.420 7.533 1.00 0.00 N ATOM 279 CZ ARG A 20 -2.696 6.057 8.720 1.00 0.00 C ATOM 280 NH1 ARG A 20 -3.864 6.439 9.154 1.00 0.00 N ATOM 281 NH2 ARG A 20 -1.932 5.314 9.472 1.00 0.00 N ATOM 0 H ARG A 20 -1.304 5.921 2.726 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.190 8.144 2.052 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.921 8.279 4.377 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.144 6.602 3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.752 6.174 4.831 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.823 7.786 5.515 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.112 7.023 6.586 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.603 5.393 6.191 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.324 6.715 7.392 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.461 7.021 8.567 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.181 6.156 10.081 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.017 5.016 9.133 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.249 5.031 10.399 1.00 0.00 H new ATOM 295 N LEU A 21 -0.328 7.893 3.567 1.00 0.00 N ATOM 296 CA LEU A 21 0.909 8.672 3.866 1.00 0.00 C ATOM 297 C LEU A 21 0.595 9.802 4.849 1.00 0.00 C ATOM 298 O LEU A 21 0.352 10.927 4.459 1.00 0.00 O ATOM 299 CB LEU A 21 1.357 9.242 2.519 1.00 0.00 C ATOM 300 CG LEU A 21 2.527 8.417 1.979 1.00 0.00 C ATOM 301 CD1 LEU A 21 2.435 8.334 0.454 1.00 0.00 C ATOM 302 CD2 LEU A 21 3.846 9.088 2.373 1.00 0.00 C ATOM 0 H LEU A 21 -0.272 6.896 3.775 1.00 0.00 H new ATOM 0 HA LEU A 21 1.683 8.057 4.324 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.528 9.224 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.656 10.284 2.634 1.00 0.00 H new ATOM 0 HG LEU A 21 2.487 7.412 2.400 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.269 7.746 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.496 7.859 0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.475 9.338 0.032 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.681 8.502 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.883 10.092 1.951 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.913 9.148 3.459 1.00 0.00 H new ATOM 314 N GLN A 22 0.597 9.515 6.123 1.00 0.00 N ATOM 315 CA GLN A 22 0.297 10.577 7.126 1.00 0.00 C ATOM 316 C GLN A 22 1.552 11.410 7.407 1.00 0.00 C ATOM 317 O GLN A 22 2.638 10.914 7.157 1.00 0.00 O ATOM 318 CB GLN A 22 -0.140 9.824 8.385 1.00 0.00 C ATOM 319 CG GLN A 22 -1.170 10.659 9.146 1.00 0.00 C ATOM 320 CD GLN A 22 -2.437 9.829 9.369 1.00 0.00 C ATOM 321 OE1 GLN A 22 -2.486 8.667 9.018 1.00 0.00 O ATOM 322 NE2 GLN A 22 -3.472 10.381 9.941 1.00 0.00 N ATOM 323 OXT GLN A 22 1.404 12.531 7.866 1.00 0.00 O ATOM 0 H GLN A 22 0.793 8.593 6.512 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.471 11.267 6.778 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.567 8.858 8.114 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.723 9.624 9.020 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.759 10.979 10.104 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.408 11.562 8.584 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.432 11.357 10.236 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.321 9.837 10.093 1.00 0.00 H new TER 332 GLN A 22 HETATM 333 ZN ZN A 23B 4.512 0.956 2.172 1.00 0.00 ZN