USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=2 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.513 K(o=-0.51,f=0.0072) USER MOD Single : A 10 SER OG : rot 136:sc= -4.81! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 16 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 18 HIS : no HD1:sc= -5.74! C(o=-5.7!,f=-4.6!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.019 0.936 -3.606 1.00 0.00 N ATOM 2 CA GLY A 1 -6.807 -0.380 -2.938 1.00 0.00 C ATOM 3 C GLY A 1 -5.802 -1.208 -3.741 1.00 0.00 C ATOM 4 O GLY A 1 -6.169 -2.082 -4.501 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.702 1.497 -3.059 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.115 1.448 -3.660 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.388 0.782 -4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.440 -0.229 -1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.753 -0.915 -2.858 1.00 0.00 H new ATOM 10 N ARG A 2 -4.535 -0.939 -3.579 1.00 0.00 N ATOM 11 CA ARG A 2 -3.505 -1.712 -4.333 1.00 0.00 C ATOM 12 C ARG A 2 -2.843 -2.740 -3.414 1.00 0.00 C ATOM 13 O ARG A 2 -3.235 -2.915 -2.277 1.00 0.00 O ATOM 14 CB ARG A 2 -2.482 -0.672 -4.794 1.00 0.00 C ATOM 15 CG ARG A 2 -3.208 0.567 -5.322 1.00 0.00 C ATOM 16 CD ARG A 2 -2.239 1.409 -6.155 1.00 0.00 C ATOM 17 NE ARG A 2 -3.095 2.420 -6.835 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.122 2.479 -8.139 1.00 0.00 C ATOM 19 NH1 ARG A 2 -3.667 1.512 -8.826 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.603 3.505 -8.756 1.00 0.00 N ATOM 0 H ARG A 2 -4.168 -0.218 -2.958 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.934 -2.260 -5.172 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.830 -0.397 -3.965 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.847 -1.093 -5.574 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.063 0.270 -5.929 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.597 1.156 -4.491 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.489 1.887 -5.525 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.703 0.794 -6.878 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.660 3.066 -6.283 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.072 0.710 -8.344 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.688 1.559 -9.845 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.176 4.260 -8.220 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.624 3.552 -9.775 1.00 0.00 H new ATOM 34 N ASN A 3 -1.838 -3.420 -3.894 1.00 0.00 N ATOM 35 CA ASN A 3 -1.149 -4.433 -3.044 1.00 0.00 C ATOM 36 C ASN A 3 -0.135 -3.750 -2.150 1.00 0.00 C ATOM 37 O ASN A 3 -0.206 -2.560 -1.930 1.00 0.00 O ATOM 38 CB ASN A 3 -0.462 -5.388 -4.023 1.00 0.00 C ATOM 39 CG ASN A 3 -1.407 -5.693 -5.187 1.00 0.00 C ATOM 40 OD1 ASN A 3 -2.286 -6.524 -5.070 1.00 0.00 O ATOM 41 ND2 ASN A 3 -1.266 -5.045 -6.311 1.00 0.00 N ATOM 0 H ASN A 3 -1.464 -3.318 -4.838 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.840 -4.966 -2.392 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.460 -4.942 -4.396 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.186 -6.311 -3.514 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.894 -5.236 -7.092 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.528 -4.348 -6.409 1.00 0.00 H new ATOM 48 N ASP A 4 0.810 -4.480 -1.626 1.00 0.00 N ATOM 49 CA ASP A 4 1.821 -3.824 -0.762 1.00 0.00 C ATOM 50 C ASP A 4 3.173 -3.826 -1.438 1.00 0.00 C ATOM 51 O ASP A 4 4.123 -4.364 -0.926 1.00 0.00 O ATOM 52 CB ASP A 4 1.869 -4.615 0.534 1.00 0.00 C ATOM 53 CG ASP A 4 1.098 -3.870 1.615 1.00 0.00 C ATOM 54 OD1 ASP A 4 1.665 -2.963 2.200 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.046 -4.219 1.843 1.00 0.00 O ATOM 0 H ASP A 4 0.923 -5.485 -1.757 1.00 0.00 H new ATOM 0 HA ASP A 4 1.558 -2.784 -0.571 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.439 -5.605 0.384 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.903 -4.760 0.845 1.00 0.00 H new ATOM 60 N PRO A 5 3.222 -3.181 -2.556 1.00 0.00 N ATOM 61 CA PRO A 5 4.495 -3.062 -3.286 1.00 0.00 C ATOM 62 C PRO A 5 5.440 -2.243 -2.401 1.00 0.00 C ATOM 63 O PRO A 5 5.800 -2.694 -1.332 1.00 0.00 O ATOM 64 CB PRO A 5 4.093 -2.344 -4.577 1.00 0.00 C ATOM 65 CG PRO A 5 2.836 -1.616 -4.219 1.00 0.00 C ATOM 66 CD PRO A 5 2.118 -2.503 -3.239 1.00 0.00 C ATOM 0 HA PRO A 5 5.010 -3.994 -3.519 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.871 -1.656 -4.908 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.926 -3.051 -5.390 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.058 -0.644 -3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.224 -1.433 -5.102 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.504 -1.928 -2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.456 -3.209 -3.740 1.00 0.00 H new ATOM 74 N CYS A 6 5.800 -1.044 -2.796 1.00 0.00 N ATOM 75 CA CYS A 6 6.685 -0.191 -1.940 1.00 0.00 C ATOM 76 C CYS A 6 7.633 -1.094 -1.111 1.00 0.00 C ATOM 77 O CYS A 6 8.025 -2.136 -1.599 1.00 0.00 O ATOM 78 CB CYS A 6 5.674 0.615 -1.108 1.00 0.00 C ATOM 79 SG CYS A 6 4.826 -0.465 0.068 1.00 0.00 S ATOM 0 H CYS A 6 5.517 -0.618 -3.679 1.00 0.00 H new ATOM 0 HA CYS A 6 7.361 0.476 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.188 1.414 -0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.946 1.089 -1.767 1.00 0.00 H new ATOM 84 N PRO A 7 7.986 -0.716 0.098 1.00 0.00 N ATOM 85 CA PRO A 7 8.871 -1.561 0.901 1.00 0.00 C ATOM 86 C PRO A 7 8.016 -2.395 1.841 1.00 0.00 C ATOM 87 O PRO A 7 8.452 -2.808 2.897 1.00 0.00 O ATOM 88 CB PRO A 7 9.683 -0.551 1.687 1.00 0.00 C ATOM 89 CG PRO A 7 8.819 0.665 1.775 1.00 0.00 C ATOM 90 CD PRO A 7 7.643 0.480 0.848 1.00 0.00 C ATOM 0 HA PRO A 7 9.492 -2.245 0.322 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.930 -0.931 2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.626 -0.329 1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.476 0.813 2.799 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.385 1.554 1.497 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.712 0.354 1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.510 1.340 0.192 1.00 0.00 H new ATOM 98 N CYS A 8 6.782 -2.622 1.479 1.00 0.00 N ATOM 99 CA CYS A 8 5.898 -3.403 2.374 1.00 0.00 C ATOM 100 C CYS A 8 5.830 -4.863 1.921 1.00 0.00 C ATOM 101 O CYS A 8 5.897 -5.779 2.716 1.00 0.00 O ATOM 102 CB CYS A 8 4.521 -2.746 2.270 1.00 0.00 C ATOM 103 SG CYS A 8 4.541 -1.168 3.152 1.00 0.00 S ATOM 0 H CYS A 8 6.356 -2.302 0.609 1.00 0.00 H new ATOM 0 HA CYS A 8 6.266 -3.406 3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.260 -2.587 1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.760 -3.402 2.693 1.00 0.00 H new ATOM 108 N GLY A 9 5.689 -5.082 0.642 1.00 0.00 N ATOM 109 CA GLY A 9 5.607 -6.477 0.118 1.00 0.00 C ATOM 110 C GLY A 9 4.553 -7.276 0.894 1.00 0.00 C ATOM 111 O GLY A 9 4.879 -8.052 1.770 1.00 0.00 O ATOM 0 H GLY A 9 5.627 -4.351 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.353 -6.460 -0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.579 -6.963 0.205 1.00 0.00 H new ATOM 115 N SER A 10 3.290 -7.103 0.585 1.00 0.00 N ATOM 116 CA SER A 10 2.245 -7.858 1.312 1.00 0.00 C ATOM 117 C SER A 10 0.860 -7.655 0.668 1.00 0.00 C ATOM 118 O SER A 10 0.692 -7.801 -0.529 1.00 0.00 O ATOM 119 CB SER A 10 2.288 -7.285 2.719 1.00 0.00 C ATOM 120 OG SER A 10 1.493 -6.109 2.780 1.00 0.00 O ATOM 0 H SER A 10 2.947 -6.471 -0.139 1.00 0.00 H new ATOM 0 HA SER A 10 2.419 -8.934 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.921 -8.022 3.434 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.316 -7.056 2.998 1.00 0.00 H new ATOM 0 HG SER A 10 0.951 -6.123 3.596 1.00 0.00 H new ATOM 126 N GLY A 11 -0.133 -7.321 1.455 1.00 0.00 N ATOM 127 CA GLY A 11 -1.507 -7.134 0.896 1.00 0.00 C ATOM 128 C GLY A 11 -1.973 -5.669 0.970 1.00 0.00 C ATOM 129 O GLY A 11 -1.662 -4.867 0.111 1.00 0.00 O ATOM 0 H GLY A 11 -0.051 -7.170 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.523 -7.466 -0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.208 -7.764 1.443 1.00 0.00 H new ATOM 133 N LYS A 12 -2.759 -5.330 1.966 1.00 0.00 N ATOM 134 CA LYS A 12 -3.298 -3.938 2.070 1.00 0.00 C ATOM 135 C LYS A 12 -2.426 -3.045 2.952 1.00 0.00 C ATOM 136 O LYS A 12 -2.597 -1.845 2.982 1.00 0.00 O ATOM 137 CB LYS A 12 -4.680 -4.106 2.703 1.00 0.00 C ATOM 138 CG LYS A 12 -5.721 -4.357 1.611 1.00 0.00 C ATOM 139 CD LYS A 12 -6.567 -5.580 1.978 1.00 0.00 C ATOM 140 CE LYS A 12 -5.661 -6.805 2.139 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.344 -7.891 1.380 1.00 0.00 N ATOM 0 H LYS A 12 -3.050 -5.961 2.713 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.327 -3.455 1.093 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.669 -4.938 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.942 -3.213 3.270 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.360 -3.482 1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.226 -4.519 0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.111 -5.394 2.904 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.311 -5.765 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.664 -6.613 1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.541 -7.072 3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.783 -8.764 1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.288 -8.056 1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.438 -7.611 0.383 1.00 0.00 H new ATOM 155 N LYS A 13 -1.500 -3.607 3.666 1.00 0.00 N ATOM 156 CA LYS A 13 -0.623 -2.772 4.544 1.00 0.00 C ATOM 157 C LYS A 13 -0.219 -1.485 3.832 1.00 0.00 C ATOM 158 O LYS A 13 0.085 -0.485 4.451 1.00 0.00 O ATOM 159 CB LYS A 13 0.598 -3.644 4.853 1.00 0.00 C ATOM 160 CG LYS A 13 1.671 -2.807 5.554 1.00 0.00 C ATOM 161 CD LYS A 13 1.569 -3.006 7.068 1.00 0.00 C ATOM 162 CE LYS A 13 2.906 -3.523 7.606 1.00 0.00 C ATOM 163 NZ LYS A 13 3.235 -2.624 8.748 1.00 0.00 N ATOM 0 H LYS A 13 -1.306 -4.608 3.685 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.133 -2.468 5.458 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.307 -4.482 5.486 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.998 -4.065 3.931 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.661 -3.100 5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.544 -1.753 5.306 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.309 -2.065 7.553 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.773 -3.714 7.300 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.826 -4.561 7.931 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.680 -3.487 6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.140 -2.915 9.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.311 -1.644 8.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.484 -2.684 9.465 1.00 0.00 H new ATOM 177 N TYR A 14 -0.238 -1.498 2.540 1.00 0.00 N ATOM 178 CA TYR A 14 0.115 -0.283 1.772 1.00 0.00 C ATOM 179 C TYR A 14 -0.958 0.774 1.969 1.00 0.00 C ATOM 180 O TYR A 14 -0.675 1.911 2.281 1.00 0.00 O ATOM 181 CB TYR A 14 0.127 -0.744 0.330 1.00 0.00 C ATOM 182 CG TYR A 14 0.698 0.346 -0.551 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.037 1.576 -0.662 1.00 0.00 C ATOM 184 CD2 TYR A 14 1.889 0.127 -1.256 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.563 2.584 -1.475 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.414 1.138 -2.070 1.00 0.00 C ATOM 187 CZ TYR A 14 1.751 2.366 -2.180 1.00 0.00 C ATOM 188 OH TYR A 14 2.270 3.361 -2.982 1.00 0.00 O ATOM 0 H TYR A 14 -0.486 -2.309 1.973 1.00 0.00 H new ATOM 0 HA TYR A 14 1.065 0.153 2.080 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.723 -1.652 0.234 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.885 -0.991 0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.881 1.746 -0.118 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.401 -0.820 -1.172 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.052 3.532 -1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.332 0.970 -2.614 1.00 0.00 H new ATOM 0 HH TYR A 14 3.099 3.046 -3.399 1.00 0.00 H new ATOM 198 N LYS A 15 -2.199 0.417 1.792 1.00 0.00 N ATOM 199 CA LYS A 15 -3.262 1.433 1.983 1.00 0.00 C ATOM 200 C LYS A 15 -3.064 2.081 3.355 1.00 0.00 C ATOM 201 O LYS A 15 -3.203 3.278 3.516 1.00 0.00 O ATOM 202 CB LYS A 15 -4.591 0.673 1.874 1.00 0.00 C ATOM 203 CG LYS A 15 -4.957 0.038 3.214 1.00 0.00 C ATOM 204 CD LYS A 15 -6.263 -0.745 3.068 1.00 0.00 C ATOM 205 CE LYS A 15 -7.438 0.232 2.998 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.654 -0.623 3.083 1.00 0.00 N ATOM 0 H LYS A 15 -2.516 -0.516 1.529 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.241 2.235 1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.382 1.355 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.513 -0.099 1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.158 -0.626 3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.066 0.809 3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.233 -1.359 2.168 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.389 -1.423 3.912 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.403 0.951 3.816 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.421 0.804 2.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.503 -0.024 3.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.664 -1.293 2.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.646 -1.150 3.979 1.00 0.00 H new ATOM 220 N GLN A 16 -2.698 1.296 4.337 1.00 0.00 N ATOM 221 CA GLN A 16 -2.449 1.857 5.697 1.00 0.00 C ATOM 222 C GLN A 16 -1.035 2.443 5.750 1.00 0.00 C ATOM 223 O GLN A 16 -0.733 3.299 6.559 1.00 0.00 O ATOM 224 CB GLN A 16 -2.546 0.673 6.673 1.00 0.00 C ATOM 225 CG GLN A 16 -3.736 -0.230 6.324 1.00 0.00 C ATOM 226 CD GLN A 16 -4.921 0.114 7.230 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.368 1.242 7.264 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.455 -0.822 7.968 1.00 0.00 N ATOM 0 H GLN A 16 -2.561 0.289 4.254 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.162 2.643 5.946 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.623 0.094 6.641 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.653 1.045 7.692 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.013 -0.096 5.278 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.461 -1.277 6.449 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.080 -1.770 7.940 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.247 -0.605 8.573 1.00 0.00 H new ATOM 237 N CYS A 17 -0.162 1.970 4.898 1.00 0.00 N ATOM 238 CA CYS A 17 1.243 2.474 4.898 1.00 0.00 C ATOM 239 C CYS A 17 1.417 3.603 3.876 1.00 0.00 C ATOM 240 O CYS A 17 1.674 4.737 4.226 1.00 0.00 O ATOM 241 CB CYS A 17 2.092 1.264 4.496 1.00 0.00 C ATOM 242 SG CYS A 17 3.784 1.800 4.136 1.00 0.00 S ATOM 0 H CYS A 17 -0.363 1.254 4.200 1.00 0.00 H new ATOM 0 HA CYS A 17 1.528 2.882 5.868 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.097 0.527 5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.660 0.779 3.621 1.00 0.00 H new ATOM 247 N HIS A 18 1.295 3.292 2.616 1.00 0.00 N ATOM 248 CA HIS A 18 1.470 4.335 1.566 1.00 0.00 C ATOM 249 C HIS A 18 0.121 4.751 0.967 1.00 0.00 C ATOM 250 O HIS A 18 0.070 5.453 -0.022 1.00 0.00 O ATOM 251 CB HIS A 18 2.350 3.675 0.504 1.00 0.00 C ATOM 252 CG HIS A 18 3.782 3.682 0.967 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.818 3.208 0.177 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.366 4.105 2.135 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.960 3.354 0.874 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.741 3.896 2.074 1.00 0.00 N ATOM 0 H HIS A 18 1.081 2.358 2.267 1.00 0.00 H new ATOM 0 HA HIS A 18 1.916 5.245 1.968 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.019 2.652 0.326 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.259 4.209 -0.442 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.839 4.535 2.974 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.935 3.068 0.507 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.433 4.111 2.792 1.00 0.00 H new ATOM 264 N GLY A 19 -0.973 4.333 1.548 1.00 0.00 N ATOM 265 CA GLY A 19 -2.295 4.724 0.984 1.00 0.00 C ATOM 266 C GLY A 19 -2.719 6.076 1.561 1.00 0.00 C ATOM 267 O GLY A 19 -3.873 6.451 1.504 1.00 0.00 O ATOM 0 H GLY A 19 -1.007 3.744 2.380 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.235 4.784 -0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.041 3.966 1.221 1.00 0.00 H new ATOM 271 N ARG A 20 -1.796 6.811 2.119 1.00 0.00 N ATOM 272 CA ARG A 20 -2.152 8.141 2.702 1.00 0.00 C ATOM 273 C ARG A 20 -3.089 7.945 3.890 1.00 0.00 C ATOM 274 O ARG A 20 -3.407 6.834 4.265 1.00 0.00 O ATOM 275 CB ARG A 20 -2.883 8.918 1.594 1.00 0.00 C ATOM 276 CG ARG A 20 -2.359 8.507 0.218 1.00 0.00 C ATOM 277 CD ARG A 20 -2.533 9.669 -0.764 1.00 0.00 C ATOM 278 NE ARG A 20 -3.728 9.304 -1.575 1.00 0.00 N ATOM 279 CZ ARG A 20 -3.962 9.910 -2.708 1.00 0.00 C ATOM 280 NH1 ARG A 20 -3.061 9.900 -3.651 1.00 0.00 N ATOM 281 NH2 ARG A 20 -5.099 10.523 -2.897 1.00 0.00 N ATOM 0 H ARG A 20 -0.813 6.551 2.198 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.266 8.675 3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.954 8.727 1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.742 9.989 1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.307 8.229 0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.898 7.630 -0.141 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.684 10.612 -0.239 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.651 9.792 -1.392 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.365 8.579 -1.245 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.174 9.419 -3.504 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.244 10.373 -4.536 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.804 10.529 -2.160 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.282 10.996 -3.782 1.00 0.00 H new ATOM 295 N LEU A 21 -3.553 9.012 4.474 1.00 0.00 N ATOM 296 CA LEU A 21 -4.488 8.868 5.619 1.00 0.00 C ATOM 297 C LEU A 21 -5.918 8.918 5.101 1.00 0.00 C ATOM 298 O LEU A 21 -6.820 9.412 5.750 1.00 0.00 O ATOM 299 CB LEU A 21 -4.191 10.049 6.546 1.00 0.00 C ATOM 300 CG LEU A 21 -4.669 11.345 5.893 1.00 0.00 C ATOM 301 CD1 LEU A 21 -5.648 12.057 6.828 1.00 0.00 C ATOM 302 CD2 LEU A 21 -3.466 12.253 5.629 1.00 0.00 C ATOM 0 H LEU A 21 -3.327 9.971 4.210 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.366 7.923 6.149 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.691 9.907 7.504 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.122 10.105 6.749 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.168 11.116 4.951 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.989 12.982 6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.504 11.410 7.020 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.150 12.288 7.770 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.804 13.179 5.163 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.969 12.482 6.572 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.767 11.746 4.964 1.00 0.00 H new ATOM 314 N GLN A 22 -6.121 8.401 3.926 1.00 0.00 N ATOM 315 CA GLN A 22 -7.489 8.396 3.332 1.00 0.00 C ATOM 316 C GLN A 22 -8.175 9.747 3.559 1.00 0.00 C ATOM 317 O GLN A 22 -8.820 9.897 4.584 1.00 0.00 O ATOM 318 CB GLN A 22 -8.230 7.283 4.072 1.00 0.00 C ATOM 319 CG GLN A 22 -7.380 6.011 4.058 1.00 0.00 C ATOM 320 CD GLN A 22 -8.217 4.830 4.551 1.00 0.00 C ATOM 321 OE1 GLN A 22 -8.413 3.868 3.833 1.00 0.00 O ATOM 322 NE2 GLN A 22 -8.723 4.859 5.753 1.00 0.00 N ATOM 323 OXT GLN A 22 -8.049 10.606 2.701 1.00 0.00 O ATOM 0 H GLN A 22 -5.397 7.978 3.345 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.473 8.232 2.255 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.433 7.587 5.099 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.194 7.095 3.598 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.016 5.816 3.049 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.504 6.140 4.694 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.559 5.665 6.356 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.282 4.075 6.090 1.00 0.00 H new TER 332 GLN A 22 HETATM 333 ZN ZN A 23B 4.406 0.811 2.034 1.00 0.00 ZN