USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 hydrogens (7 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 20 DPR H : A 20 DPR N : A 19 ASP C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -1.2 K(o=-1.2,f=-7.5!) USER MOD Single : A 1 ASN N :NH3+ 153:sc= 0.00745 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -160:sc= -0.125 (180deg=-0.532) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00252) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0.446 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.337 USER MOD Single : A 26 HIS : no HE2:sc= -0.653 X(o=-0.65,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -3.381 12.800 1.025 1.00 0.00 N ATOM 2 CA ASN A 1 -3.180 11.767 0.015 1.00 0.00 C ATOM 3 C ASN A 1 -3.117 10.432 0.717 1.00 0.00 C ATOM 4 O ASN A 1 -2.348 10.271 1.666 1.00 0.00 O ATOM 5 CB ASN A 1 -1.868 12.021 -0.740 1.00 0.00 C ATOM 6 CG ASN A 1 -1.655 11.132 -1.970 1.00 0.00 C ATOM 7 OD1 ASN A 1 -2.116 9.999 -2.047 1.00 0.00 O ATOM 8 ND2 ASN A 1 -0.947 11.652 -2.938 1.00 0.00 N ATOM 0 H1 ASN A 1 -2.987 13.700 0.684 1.00 0.00 H new ATOM 0 H2 ASN A 1 -4.399 12.914 1.207 1.00 0.00 H new ATOM 0 H3 ASN A 1 -2.901 12.523 1.905 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.999 11.778 -0.704 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -1.841 13.065 -1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -1.035 11.873 -0.053 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -0.766 11.112 -3.784 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -0.576 12.598 -2.847 1.00 0.00 H new ATOM 17 N ASP A 2 -3.938 9.501 0.298 1.00 0.00 N ATOM 18 CA ASP A 2 -3.928 8.157 0.848 1.00 0.00 C ATOM 19 C ASP A 2 -3.943 7.142 -0.240 1.00 0.00 C ATOM 20 O ASP A 2 -5.005 6.760 -0.740 1.00 0.00 O ATOM 21 CB ASP A 2 -5.085 7.859 1.822 1.00 0.00 C ATOM 22 CG ASP A 2 -4.916 8.464 3.184 1.00 0.00 C ATOM 23 OD1 ASP A 2 -4.067 7.982 3.961 1.00 0.00 O ATOM 24 OD2 ASP A 2 -5.659 9.397 3.526 1.00 0.00 O ATOM 0 H ASP A 2 -4.634 9.648 -0.433 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.004 8.097 1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.014 8.226 1.387 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.187 6.779 1.927 1.00 0.00 H new ATOM 29 N LYS A 3 -2.791 6.722 -0.655 1.00 0.00 N ATOM 30 CA LYS A 3 -2.718 5.682 -1.651 1.00 0.00 C ATOM 31 C LYS A 3 -2.506 4.338 -1.013 1.00 0.00 C ATOM 32 O LYS A 3 -2.560 3.321 -1.686 1.00 0.00 O ATOM 33 CB LYS A 3 -1.667 5.959 -2.718 1.00 0.00 C ATOM 34 CG LYS A 3 -2.030 7.102 -3.638 1.00 0.00 C ATOM 35 CD LYS A 3 -0.990 7.291 -4.718 1.00 0.00 C ATOM 36 CE LYS A 3 -1.427 8.340 -5.721 1.00 0.00 C ATOM 37 NZ LYS A 3 -2.710 7.981 -6.372 1.00 0.00 N ATOM 0 H LYS A 3 -1.891 7.074 -0.328 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.680 5.671 -2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.717 6.182 -2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.518 5.058 -3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.001 6.909 -4.095 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.127 8.020 -3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.043 7.587 -4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.817 6.344 -5.230 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.531 9.302 -5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.655 8.460 -6.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.809 8.512 -7.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.723 6.961 -6.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.499 8.218 -5.738 1.00 0.00 H new ATOM 51 N CYS A 4 -2.321 4.336 0.303 1.00 0.00 N ATOM 52 CA CYS A 4 -2.106 3.105 1.053 1.00 0.00 C ATOM 53 C CYS A 4 -3.300 2.172 0.874 1.00 0.00 C ATOM 54 O CYS A 4 -3.154 0.996 0.533 1.00 0.00 O ATOM 55 CB CYS A 4 -1.905 3.418 2.543 1.00 0.00 C ATOM 56 SG CYS A 4 -1.449 1.985 3.549 1.00 0.00 S ATOM 0 H CYS A 4 -2.316 5.180 0.875 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.209 2.615 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.130 4.178 2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.825 3.848 2.939 1.00 0.00 H new ATOM 61 N LYS A 5 -4.485 2.746 1.016 1.00 0.00 N ATOM 62 CA LYS A 5 -5.732 2.014 0.913 1.00 0.00 C ATOM 63 C LYS A 5 -5.910 1.459 -0.504 1.00 0.00 C ATOM 64 O LYS A 5 -6.285 0.297 -0.685 1.00 0.00 O ATOM 65 CB LYS A 5 -6.889 2.945 1.261 1.00 0.00 C ATOM 66 CG LYS A 5 -6.733 3.645 2.605 1.00 0.00 C ATOM 67 CD LYS A 5 -7.890 4.596 2.903 1.00 0.00 C ATOM 68 CE LYS A 5 -9.198 3.857 3.145 1.00 0.00 C ATOM 69 NZ LYS A 5 -10.305 4.783 3.467 1.00 0.00 N ATOM 0 H LYS A 5 -4.606 3.741 1.207 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.716 1.176 1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.985 3.698 0.479 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.816 2.371 1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.668 2.898 3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.796 4.202 2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.647 5.196 3.780 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.014 5.286 2.068 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.456 3.277 2.259 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.068 3.148 3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.178 4.239 3.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.071 5.319 4.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.447 5.443 2.676 1.00 0.00 H new ATOM 83 N GLU A 6 -5.592 2.283 -1.490 1.00 0.00 N ATOM 84 CA GLU A 6 -5.709 1.904 -2.892 1.00 0.00 C ATOM 85 C GLU A 6 -4.738 0.785 -3.239 1.00 0.00 C ATOM 86 O GLU A 6 -5.131 -0.232 -3.797 1.00 0.00 O ATOM 87 CB GLU A 6 -5.458 3.109 -3.803 1.00 0.00 C ATOM 88 CG GLU A 6 -6.494 4.211 -3.676 1.00 0.00 C ATOM 89 CD GLU A 6 -7.883 3.728 -4.021 1.00 0.00 C ATOM 90 OE1 GLU A 6 -8.161 3.448 -5.220 1.00 0.00 O ATOM 91 OE2 GLU A 6 -8.725 3.622 -3.118 1.00 0.00 O ATOM 0 H GLU A 6 -5.246 3.231 -1.343 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.726 1.545 -3.052 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.475 3.522 -3.578 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.431 2.768 -4.838 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.488 4.598 -2.657 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.225 5.038 -4.333 1.00 0.00 H new ATOM 98 N LEU A 7 -3.481 0.962 -2.870 1.00 0.00 N ATOM 99 CA LEU A 7 -2.436 -0.010 -3.182 1.00 0.00 C ATOM 100 C LEU A 7 -2.665 -1.335 -2.466 1.00 0.00 C ATOM 101 O LEU A 7 -2.335 -2.389 -2.991 1.00 0.00 O ATOM 102 CB LEU A 7 -1.049 0.554 -2.864 1.00 0.00 C ATOM 103 CG LEU A 7 -0.618 1.797 -3.667 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.714 2.305 -3.175 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.531 1.492 -5.152 1.00 0.00 C ATOM 0 H LEU A 7 -3.153 1.776 -2.349 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.485 -0.207 -4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.016 0.803 -1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.313 -0.233 -3.030 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.376 2.566 -3.517 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.004 3.183 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.634 2.573 -2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.467 1.526 -3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.225 2.389 -5.690 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.200 0.701 -5.319 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.506 1.167 -5.514 1.00 0.00 H new ATOM 117 N LYS A 8 -3.260 -1.274 -1.287 1.00 0.00 N ATOM 118 CA LYS A 8 -3.597 -2.470 -0.516 1.00 0.00 C ATOM 119 C LYS A 8 -4.687 -3.288 -1.228 1.00 0.00 C ATOM 120 O LYS A 8 -4.720 -4.522 -1.146 1.00 0.00 O ATOM 121 CB LYS A 8 -4.039 -2.064 0.899 1.00 0.00 C ATOM 122 CG LYS A 8 -4.410 -3.218 1.820 1.00 0.00 C ATOM 123 CD LYS A 8 -4.627 -2.743 3.254 1.00 0.00 C ATOM 124 CE LYS A 8 -5.800 -1.776 3.404 1.00 0.00 C ATOM 125 NZ LYS A 8 -7.109 -2.416 3.154 1.00 0.00 N ATOM 0 H LYS A 8 -3.525 -0.399 -0.834 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.714 -3.104 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.235 -1.494 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.897 -1.396 0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.317 -3.700 1.454 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.620 -3.969 1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.796 -3.609 3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.718 -2.257 3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.792 -1.357 4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.670 -0.944 2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.868 -1.717 3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.138 -2.778 2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.243 -3.203 3.820 1.00 0.00 H new ATOM 139 N LYS A 9 -5.564 -2.593 -1.932 1.00 0.00 N ATOM 140 CA LYS A 9 -6.621 -3.238 -2.686 1.00 0.00 C ATOM 141 C LYS A 9 -6.064 -3.761 -4.007 1.00 0.00 C ATOM 142 O LYS A 9 -6.426 -4.843 -4.465 1.00 0.00 O ATOM 143 CB LYS A 9 -7.788 -2.260 -2.934 1.00 0.00 C ATOM 144 CG LYS A 9 -8.950 -2.856 -3.725 1.00 0.00 C ATOM 145 CD LYS A 9 -9.554 -4.054 -3.008 1.00 0.00 C ATOM 146 CE LYS A 9 -10.644 -4.704 -3.831 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.241 -5.871 -3.149 1.00 0.00 N ATOM 0 H LYS A 9 -5.563 -1.575 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.006 -4.078 -2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.161 -1.907 -1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.409 -1.389 -3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.717 -2.096 -3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.602 -3.159 -4.713 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.773 -4.784 -2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.962 -3.737 -2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.423 -3.971 -4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.233 -5.018 -4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.982 -6.283 -3.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.504 -6.583 -2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.657 -5.569 -2.245 1.00 0.00 H new ATOM 161 N ARG A 10 -5.182 -2.981 -4.603 1.00 0.00 N ATOM 162 CA ARG A 10 -4.529 -3.342 -5.850 1.00 0.00 C ATOM 163 C ARG A 10 -3.630 -4.548 -5.678 1.00 0.00 C ATOM 164 O ARG A 10 -3.571 -5.419 -6.540 1.00 0.00 O ATOM 165 CB ARG A 10 -3.708 -2.177 -6.371 1.00 0.00 C ATOM 166 CG ARG A 10 -4.532 -1.028 -6.880 1.00 0.00 C ATOM 167 CD ARG A 10 -3.681 0.191 -7.138 1.00 0.00 C ATOM 168 NE ARG A 10 -2.591 -0.036 -8.097 1.00 0.00 N ATOM 169 CZ ARG A 10 -1.888 0.942 -8.699 1.00 0.00 C ATOM 170 NH1 ARG A 10 -2.275 2.215 -8.604 1.00 0.00 N ATOM 171 NH2 ARG A 10 -0.823 0.635 -9.422 1.00 0.00 N ATOM 0 H ARG A 10 -4.896 -2.074 -4.235 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.311 -3.593 -6.567 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.057 -1.819 -5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.062 -2.531 -7.174 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.038 -1.321 -7.800 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.307 -0.785 -6.153 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.317 0.994 -7.510 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.256 0.532 -6.194 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.350 -1.001 -8.322 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.111 2.456 -8.071 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.735 2.948 -9.064 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.538 -0.339 -9.521 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.287 1.373 -9.880 1.00 0.00 H new ATOM 185 N TYR A 11 -2.931 -4.598 -4.574 1.00 0.00 N ATOM 186 CA TYR A 11 -2.004 -5.673 -4.315 1.00 0.00 C ATOM 187 C TYR A 11 -2.359 -6.340 -2.990 1.00 0.00 C ATOM 188 O TYR A 11 -1.759 -6.041 -1.952 1.00 0.00 O ATOM 189 CB TYR A 11 -0.559 -5.125 -4.296 1.00 0.00 C ATOM 190 CG TYR A 11 -0.233 -4.279 -5.521 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.335 -2.887 -5.475 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.117 -4.864 -6.727 1.00 0.00 C ATOM 193 CE1 TYR A 11 -0.098 -2.113 -6.594 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.367 -4.094 -7.846 1.00 0.00 C ATOM 195 CZ TYR A 11 0.254 -2.723 -7.773 1.00 0.00 C ATOM 196 OH TYR A 11 0.476 -1.964 -8.893 1.00 0.00 O ATOM 0 H TYR A 11 -2.986 -3.900 -3.832 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.071 -6.420 -5.106 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.414 -4.526 -3.397 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.140 -5.959 -4.239 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.604 -2.406 -4.546 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.196 -5.939 -6.793 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.189 -1.038 -6.542 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.650 -4.565 -8.776 1.00 0.00 H new ATOM 0 HH TYR A 11 0.717 -2.548 -9.642 1.00 0.00 H new ATOM 206 N PRO A 12 -3.380 -7.223 -2.992 1.00 0.00 N ATOM 207 CA PRO A 12 -3.872 -7.872 -1.780 1.00 0.00 C ATOM 208 C PRO A 12 -2.948 -8.969 -1.286 1.00 0.00 C ATOM 209 O PRO A 12 -2.884 -9.250 -0.085 1.00 0.00 O ATOM 210 CB PRO A 12 -5.217 -8.492 -2.211 1.00 0.00 C ATOM 211 CG PRO A 12 -5.495 -7.943 -3.569 1.00 0.00 C ATOM 212 CD PRO A 12 -4.161 -7.642 -4.166 1.00 0.00 C ATOM 0 HA PRO A 12 -3.950 -7.159 -0.959 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.158 -9.580 -2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.011 -8.230 -1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.042 -8.663 -4.177 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.109 -7.044 -3.509 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.727 -8.515 -4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.220 -6.855 -4.917 1.00 0.00 H new ATOM 220 N ASN A 13 -2.204 -9.564 -2.200 1.00 0.00 N ATOM 221 CA ASN A 13 -1.353 -10.704 -1.865 1.00 0.00 C ATOM 222 C ASN A 13 0.064 -10.248 -1.654 1.00 0.00 C ATOM 223 O ASN A 13 0.987 -11.048 -1.545 1.00 0.00 O ATOM 224 CB ASN A 13 -1.408 -11.784 -2.958 1.00 0.00 C ATOM 225 CG ASN A 13 -2.813 -12.302 -3.218 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.675 -12.298 -2.332 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.054 -12.758 -4.413 1.00 0.00 N ATOM 0 H ASN A 13 -2.168 -9.282 -3.180 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.728 -11.144 -0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.001 -11.376 -3.883 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.768 -12.618 -2.668 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.977 -13.127 -4.642 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.320 -12.747 -5.121 1.00 0.00 H new ATOM 234 N CYS A 14 0.226 -8.971 -1.574 1.00 0.00 N ATOM 235 CA CYS A 14 1.503 -8.371 -1.357 1.00 0.00 C ATOM 236 C CYS A 14 1.398 -7.501 -0.137 1.00 0.00 C ATOM 237 O CYS A 14 0.293 -7.271 0.364 1.00 0.00 O ATOM 238 CB CYS A 14 1.888 -7.516 -2.554 1.00 0.00 C ATOM 239 SG CYS A 14 1.970 -8.403 -4.138 1.00 0.00 S ATOM 0 H CYS A 14 -0.538 -8.301 -1.659 1.00 0.00 H new ATOM 0 HA CYS A 14 2.262 -9.141 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.168 -6.703 -2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.859 -7.061 -2.359 1.00 0.00 H new ATOM 244 N GLU A 15 2.497 -7.008 0.333 1.00 0.00 N ATOM 245 CA GLU A 15 2.485 -6.127 1.466 1.00 0.00 C ATOM 246 C GLU A 15 2.878 -4.760 0.992 1.00 0.00 C ATOM 247 O GLU A 15 3.977 -4.574 0.461 1.00 0.00 O ATOM 248 CB GLU A 15 3.446 -6.597 2.569 1.00 0.00 C ATOM 249 CG GLU A 15 3.446 -5.691 3.801 1.00 0.00 C ATOM 250 CD GLU A 15 4.432 -6.121 4.855 1.00 0.00 C ATOM 251 OE1 GLU A 15 4.041 -6.845 5.799 1.00 0.00 O ATOM 252 OE2 GLU A 15 5.612 -5.761 4.755 1.00 0.00 O ATOM 0 H GLU A 15 3.423 -7.199 -0.050 1.00 0.00 H new ATOM 0 HA GLU A 15 1.485 -6.118 1.899 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.174 -7.608 2.871 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.457 -6.646 2.163 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.675 -4.671 3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.445 -5.677 4.233 1.00 0.00 H new ATOM 259 N VAL A 16 1.995 -3.823 1.115 1.00 0.00 N ATOM 260 CA VAL A 16 2.329 -2.495 0.745 1.00 0.00 C ATOM 261 C VAL A 16 2.743 -1.728 1.971 1.00 0.00 C ATOM 262 O VAL A 16 1.968 -1.541 2.913 1.00 0.00 O ATOM 263 CB VAL A 16 1.223 -1.767 -0.094 1.00 0.00 C ATOM 264 CG1 VAL A 16 -0.110 -1.704 0.630 1.00 0.00 C ATOM 265 CG2 VAL A 16 1.686 -0.375 -0.509 1.00 0.00 C ATOM 0 H VAL A 16 1.046 -3.954 1.466 1.00 0.00 H new ATOM 0 HA VAL A 16 3.174 -2.543 0.059 1.00 0.00 H new ATOM 0 HB VAL A 16 1.064 -2.362 -0.993 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.840 -1.190 0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.459 -2.715 0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.011 -1.161 1.568 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.902 0.111 -1.090 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.899 0.218 0.381 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.589 -0.457 -1.115 1.00 0.00 H new ATOM 275 N ARG A 17 3.988 -1.369 1.998 1.00 0.00 N ATOM 276 CA ARG A 17 4.517 -0.639 3.088 1.00 0.00 C ATOM 277 C ARG A 17 4.171 0.793 2.963 1.00 0.00 C ATOM 278 O ARG A 17 4.675 1.495 2.082 1.00 0.00 O ATOM 279 CB ARG A 17 6.019 -0.769 3.213 1.00 0.00 C ATOM 280 CG ARG A 17 6.518 -2.121 3.642 1.00 0.00 C ATOM 281 CD ARG A 17 7.968 -2.015 4.065 1.00 0.00 C ATOM 282 NE ARG A 17 8.124 -1.040 5.163 1.00 0.00 N ATOM 283 CZ ARG A 17 8.745 -1.270 6.317 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.395 -2.421 6.516 1.00 0.00 N ATOM 285 NH2 ARG A 17 8.735 -0.339 7.263 1.00 0.00 N ATOM 0 H ARG A 17 4.661 -1.578 1.260 1.00 0.00 H new ATOM 0 HA ARG A 17 4.070 -1.065 3.986 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.469 -0.523 2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.372 -0.027 3.929 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.914 -2.498 4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.418 -2.834 2.823 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.330 -2.992 4.386 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.578 -1.712 3.214 1.00 0.00 H new ATOM 0 HE ARG A 17 7.722 -0.113 5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.417 -3.128 5.781 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.869 -2.592 7.403 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.253 0.546 7.103 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.209 -0.508 8.150 1.00 0.00 H new ATOM 299 N CYS A 18 3.285 1.210 3.770 1.00 0.00 N ATOM 300 CA CYS A 18 2.954 2.571 3.843 1.00 0.00 C ATOM 301 C CYS A 18 3.757 3.114 4.999 1.00 0.00 C ATOM 302 O CYS A 18 3.511 2.772 6.160 1.00 0.00 O ATOM 303 CB CYS A 18 1.457 2.705 4.090 1.00 0.00 C ATOM 304 SG CYS A 18 0.459 1.651 2.972 1.00 0.00 S ATOM 0 H CYS A 18 2.761 0.610 4.407 1.00 0.00 H new ATOM 0 HA CYS A 18 3.178 3.117 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.238 2.439 5.124 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.163 3.746 3.959 1.00 0.00 H new ATOM 309 N ASP A 19 4.748 3.888 4.683 1.00 0.00 N ATOM 310 CA ASP A 19 5.639 4.441 5.665 1.00 0.00 C ATOM 311 C ASP A 19 5.596 5.934 5.522 1.00 0.00 C ATOM 312 O ASP A 19 6.314 6.502 4.698 1.00 0.00 O ATOM 313 CB ASP A 19 7.103 3.935 5.492 1.00 0.00 C ATOM 314 CG ASP A 19 7.281 2.429 5.664 1.00 0.00 C ATOM 315 OD1 ASP A 19 7.282 1.931 6.807 1.00 0.00 O ATOM 316 OD2 ASP A 19 7.457 1.714 4.658 1.00 0.00 O ATOM 0 H ASP A 19 4.967 4.159 3.724 1.00 0.00 H new ATOM 0 HA ASP A 19 5.315 4.123 6.656 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.456 4.218 4.500 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.738 4.447 6.215 1.00 0.00 H new HETATM 321 N DPR A 20 4.726 6.603 6.277 1.00 0.00 N HETATM 322 CA DPR A 20 4.508 8.045 6.151 1.00 0.00 C HETATM 323 CB DPR A 20 3.460 8.328 7.218 1.00 0.00 C HETATM 324 CG DPR A 20 3.689 7.249 8.185 1.00 0.00 C HETATM 325 CD DPR A 20 3.896 6.045 7.351 1.00 0.00 C HETATM 326 C DPR A 20 3.954 8.384 4.783 1.00 0.00 C HETATM 327 O DPR A 20 2.898 7.877 4.388 1.00 0.00 O HETATM 0 HG3 DPR A 20 4.558 7.454 8.810 1.00 0.00 H new HETATM 0 HG2 DPR A 20 2.837 7.127 8.854 1.00 0.00 H new HETATM 0 HD3 DPR A 20 2.958 5.633 6.979 1.00 0.00 H new HETATM 0 HD2 DPR A 20 4.402 5.247 7.894 1.00 0.00 H new HETATM 0 HB3 DPR A 20 3.595 9.311 7.668 1.00 0.00 H new HETATM 0 HB2 DPR A 20 2.449 8.300 6.811 1.00 0.00 H new HETATM 0 HA DPR A 20 5.423 8.626 6.268 1.00 0.00 H new ATOM 335 N PRO A 21 4.657 9.214 4.032 1.00 0.00 N ATOM 336 CA PRO A 21 4.253 9.571 2.690 1.00 0.00 C ATOM 337 C PRO A 21 4.769 8.558 1.661 1.00 0.00 C ATOM 338 O PRO A 21 4.580 8.731 0.459 1.00 0.00 O ATOM 339 CB PRO A 21 4.937 10.921 2.495 1.00 0.00 C ATOM 340 CG PRO A 21 6.204 10.814 3.275 1.00 0.00 C ATOM 341 CD PRO A 21 5.909 9.910 4.438 1.00 0.00 C ATOM 0 HA PRO A 21 3.171 9.594 2.559 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.135 11.117 1.441 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.314 11.738 2.860 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.006 10.406 2.660 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.533 11.795 3.619 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.721 9.204 4.613 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.773 10.475 5.360 1.00 0.00 H new ATOM 349 N ARG A 22 5.426 7.510 2.137 1.00 0.00 N ATOM 350 CA ARG A 22 6.018 6.528 1.246 1.00 0.00 C ATOM 351 C ARG A 22 5.185 5.277 1.157 1.00 0.00 C ATOM 352 O ARG A 22 4.634 4.815 2.151 1.00 0.00 O ATOM 353 CB ARG A 22 7.458 6.201 1.661 1.00 0.00 C ATOM 354 CG ARG A 22 8.405 7.382 1.552 1.00 0.00 C ATOM 355 CD ARG A 22 8.540 7.835 0.110 1.00 0.00 C ATOM 356 NE ARG A 22 9.349 9.040 -0.027 1.00 0.00 N ATOM 357 CZ ARG A 22 10.027 9.382 -1.128 1.00 0.00 C ATOM 358 NH1 ARG A 22 10.097 8.548 -2.160 1.00 0.00 N ATOM 359 NH2 ARG A 22 10.638 10.553 -1.189 1.00 0.00 N ATOM 0 H ARG A 22 5.561 7.320 3.130 1.00 0.00 H new ATOM 0 HA ARG A 22 6.045 6.972 0.251 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.458 5.840 2.689 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.831 5.388 1.038 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.037 8.206 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.384 7.106 1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.987 7.033 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.548 8.019 -0.303 1.00 0.00 H new ATOM 0 HE ARG A 22 9.402 9.668 0.775 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.632 7.641 -2.115 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.616 8.815 -2.997 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.592 11.194 -0.397 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.155 10.815 -2.028 1.00 0.00 H new ATOM 373 N TYR A 23 5.082 4.745 -0.034 1.00 0.00 N ATOM 374 CA TYR A 23 4.337 3.535 -0.275 1.00 0.00 C ATOM 375 C TYR A 23 5.196 2.611 -1.108 1.00 0.00 C ATOM 376 O TYR A 23 5.589 2.969 -2.221 1.00 0.00 O ATOM 377 CB TYR A 23 3.061 3.812 -1.073 1.00 0.00 C ATOM 378 CG TYR A 23 2.174 4.928 -0.570 1.00 0.00 C ATOM 379 CD1 TYR A 23 1.488 4.830 0.627 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.000 6.069 -1.333 1.00 0.00 C ATOM 381 CE1 TYR A 23 0.652 5.843 1.045 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.177 7.087 -0.922 1.00 0.00 C ATOM 383 CZ TYR A 23 0.503 6.970 0.266 1.00 0.00 C ATOM 384 OH TYR A 23 -0.344 7.968 0.660 1.00 0.00 O ATOM 0 H TYR A 23 5.515 5.141 -0.869 1.00 0.00 H new ATOM 0 HA TYR A 23 4.070 3.100 0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.345 4.040 -2.100 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.472 2.895 -1.101 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.609 3.950 1.241 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.524 6.160 -2.273 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.116 5.754 1.979 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.061 7.973 -1.529 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.330 8.690 -0.003 1.00 0.00 H new ATOM 394 N GLU A 24 5.499 1.456 -0.605 1.00 0.00 N ATOM 395 CA GLU A 24 6.303 0.520 -1.352 1.00 0.00 C ATOM 396 C GLU A 24 5.667 -0.857 -1.289 1.00 0.00 C ATOM 397 O GLU A 24 5.535 -1.436 -0.215 1.00 0.00 O ATOM 398 CB GLU A 24 7.726 0.492 -0.805 1.00 0.00 C ATOM 399 CG GLU A 24 8.714 -0.239 -1.693 1.00 0.00 C ATOM 400 CD GLU A 24 10.113 -0.230 -1.139 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.505 0.757 -0.465 1.00 0.00 O ATOM 402 OE2 GLU A 24 10.868 -1.177 -1.407 1.00 0.00 O ATOM 0 H GLU A 24 5.206 1.132 0.317 1.00 0.00 H new ATOM 0 HA GLU A 24 6.352 0.834 -2.395 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.070 1.517 -0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.717 0.020 0.177 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.386 -1.270 -1.822 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.716 0.221 -2.681 1.00 0.00 H new ATOM 409 N VAL A 25 5.232 -1.358 -2.415 1.00 0.00 N ATOM 410 CA VAL A 25 4.593 -2.650 -2.452 1.00 0.00 C ATOM 411 C VAL A 25 5.610 -3.782 -2.656 1.00 0.00 C ATOM 412 O VAL A 25 6.370 -3.805 -3.632 1.00 0.00 O ATOM 413 CB VAL A 25 3.433 -2.717 -3.492 1.00 0.00 C ATOM 414 CG1 VAL A 25 3.915 -2.435 -4.903 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.726 -4.055 -3.420 1.00 0.00 C ATOM 0 H VAL A 25 5.308 -0.892 -3.319 1.00 0.00 H new ATOM 0 HA VAL A 25 4.136 -2.796 -1.473 1.00 0.00 H new ATOM 0 HB VAL A 25 2.721 -1.933 -3.234 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.073 -2.492 -5.593 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.352 -1.437 -4.946 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.667 -3.172 -5.185 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.920 -4.081 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.436 -4.854 -3.633 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.312 -4.194 -2.421 1.00 0.00 H new ATOM 425 N HIS A 26 5.633 -4.690 -1.717 1.00 0.00 N ATOM 426 CA HIS A 26 6.538 -5.818 -1.738 1.00 0.00 C ATOM 427 C HIS A 26 5.760 -7.076 -2.085 1.00 0.00 C ATOM 428 O HIS A 26 4.805 -7.438 -1.380 1.00 0.00 O ATOM 429 CB HIS A 26 7.206 -6.004 -0.364 1.00 0.00 C ATOM 430 CG HIS A 26 8.081 -4.866 0.111 1.00 0.00 C ATOM 431 ND1 HIS A 26 9.405 -5.013 0.488 1.00 0.00 N ATOM 432 CD2 HIS A 26 7.781 -3.566 0.341 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.849 -3.831 0.924 1.00 0.00 C ATOM 434 NE2 HIS A 26 8.899 -2.920 0.854 1.00 0.00 N ATOM 0 H HIS A 26 5.018 -4.671 -0.904 1.00 0.00 H new ATOM 0 HA HIS A 26 7.311 -5.632 -2.484 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.424 -6.168 0.378 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.810 -6.911 -0.396 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.948 -5.875 0.441 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.823 -3.104 0.155 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.850 -3.647 1.285 1.00 0.00 H new ATOM 442 N CYS A 27 6.136 -7.708 -3.161 1.00 0.00 N ATOM 443 CA CYS A 27 5.512 -8.935 -3.610 1.00 0.00 C ATOM 444 C CYS A 27 6.554 -10.043 -3.652 1.00 0.00 C ATOM 445 O CYS A 27 6.527 -10.943 -2.784 1.00 0.00 O ATOM 446 CB CYS A 27 4.872 -8.761 -4.996 1.00 0.00 C ATOM 447 SG CYS A 27 3.529 -7.518 -5.078 1.00 0.00 S ATOM 448 OXT CYS A 27 7.449 -9.996 -4.521 1.00 0.00 O ATOM 0 H CYS A 27 6.894 -7.387 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 27 4.720 -9.198 -2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.650 -8.481 -5.706 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.476 -9.723 -5.320 1.00 0.00 H new TER 453 CYS A 27