USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 5 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.19) USER MOD Set 1.2: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -18:sc= 0.42 USER MOD Single : A 9 THR OG1 : rot 101:sc= 1.12 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.475 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -0.965 K(o=-0.97,f=-3.9!) USER MOD Single : A 25 LYS NZ :NH3+ -153:sc= -0.623 (180deg=-1.71!) USER MOD Single : A 26 ASN : amide:sc= 1.14 K(o=1.1,f=-0.0001) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 0.788 (180deg=0.574) USER MOD Single : A 29 HIS :FLIP no HE2:sc= 0.132 F(o=-0.53,f=0.13) USER MOD Single : A 32 SER OG : rot 180:sc= -0.287 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 10.211 9.914 1.429 1.00 0.00 N ATOM 26 CA THR A 2 9.164 8.953 1.409 1.00 0.00 C ATOM 27 C THR A 2 7.862 9.652 1.088 1.00 0.00 C ATOM 28 O THR A 2 7.574 10.733 1.623 1.00 0.00 O ATOM 29 CB THR A 2 9.075 8.184 2.728 1.00 0.00 C ATOM 30 OG1 THR A 2 9.366 9.068 3.831 1.00 0.00 O ATOM 31 CG2 THR A 2 10.029 7.012 2.736 1.00 0.00 C ATOM 0 HA THR A 2 9.376 8.214 0.637 1.00 0.00 H new ATOM 0 HB THR A 2 8.061 7.797 2.834 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.829 9.865 3.498 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.946 6.482 3.685 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.780 6.335 1.919 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.050 7.373 2.610 1.00 0.00 H new ATOM 39 N CYS A 3 7.120 9.091 0.197 1.00 0.00 N ATOM 40 CA CYS A 3 5.882 9.669 -0.232 1.00 0.00 C ATOM 41 C CYS A 3 4.854 8.582 -0.422 1.00 0.00 C ATOM 42 O CYS A 3 5.197 7.447 -0.735 1.00 0.00 O ATOM 43 CB CYS A 3 6.109 10.472 -1.520 1.00 0.00 C ATOM 44 SG CYS A 3 7.037 9.575 -2.812 1.00 0.00 S ATOM 0 H CYS A 3 7.352 8.210 -0.262 1.00 0.00 H new ATOM 0 HA CYS A 3 5.505 10.354 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.141 10.769 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.646 11.388 -1.273 1.00 0.00 H new ATOM 49 N GLU A 4 3.624 8.894 -0.186 1.00 0.00 N ATOM 50 CA GLU A 4 2.576 7.935 -0.316 1.00 0.00 C ATOM 51 C GLU A 4 1.925 8.092 -1.681 1.00 0.00 C ATOM 52 O GLU A 4 1.672 9.213 -2.124 1.00 0.00 O ATOM 53 CB GLU A 4 1.566 8.116 0.813 1.00 0.00 C ATOM 54 CG GLU A 4 0.504 7.051 0.864 1.00 0.00 C ATOM 55 CD GLU A 4 -0.411 7.209 2.045 1.00 0.00 C ATOM 56 OE1 GLU A 4 -0.032 6.806 3.149 1.00 0.00 O ATOM 57 OE2 GLU A 4 -1.521 7.748 1.900 1.00 0.00 O ATOM 0 H GLU A 4 3.315 9.822 0.103 1.00 0.00 H new ATOM 0 HA GLU A 4 2.978 6.925 -0.241 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.099 8.129 1.764 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.085 9.088 0.704 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.083 7.083 -0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.978 6.071 0.904 1.00 0.00 H new ATOM 64 N ASN A 5 1.714 6.989 -2.358 1.00 0.00 N ATOM 65 CA ASN A 5 1.110 6.998 -3.676 1.00 0.00 C ATOM 66 C ASN A 5 0.399 5.678 -3.928 1.00 0.00 C ATOM 67 O ASN A 5 0.751 4.661 -3.331 1.00 0.00 O ATOM 68 CB ASN A 5 2.172 7.300 -4.760 1.00 0.00 C ATOM 69 CG ASN A 5 1.619 7.289 -6.176 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.680 6.281 -6.869 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.054 8.391 -6.599 1.00 0.00 N ATOM 0 H ASN A 5 1.954 6.059 -2.015 1.00 0.00 H new ATOM 0 HA ASN A 5 0.366 7.793 -3.726 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.615 8.275 -4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.973 6.565 -4.686 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.646 8.429 -7.533 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.021 9.212 -5.994 1.00 0.00 H new ATOM 78 N LEU A 6 -0.606 5.717 -4.777 1.00 0.00 N ATOM 79 CA LEU A 6 -1.443 4.573 -5.111 1.00 0.00 C ATOM 80 C LEU A 6 -0.689 3.363 -5.616 1.00 0.00 C ATOM 81 O LEU A 6 0.325 3.465 -6.328 1.00 0.00 O ATOM 82 CB LEU A 6 -2.506 4.971 -6.122 1.00 0.00 C ATOM 83 CG LEU A 6 -3.679 5.755 -5.566 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.526 6.282 -6.680 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.522 4.855 -4.702 1.00 0.00 C ATOM 0 H LEU A 6 -0.875 6.568 -5.271 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.901 4.270 -4.169 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.033 5.565 -6.904 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.888 4.067 -6.595 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.293 6.588 -4.978 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.364 6.843 -6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.928 6.938 -7.313 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.904 5.450 -7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.365 5.419 -4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.893 4.021 -5.298 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.919 4.472 -3.879 1.00 0.00 H new ATOM 97 N ALA A 7 -1.184 2.225 -5.222 1.00 0.00 N ATOM 98 CA ALA A 7 -0.672 0.965 -5.657 1.00 0.00 C ATOM 99 C ALA A 7 -1.361 0.578 -6.939 1.00 0.00 C ATOM 100 O ALA A 7 -2.565 0.291 -6.943 1.00 0.00 O ATOM 101 CB ALA A 7 -0.929 -0.085 -4.609 1.00 0.00 C ATOM 0 H ALA A 7 -1.970 2.150 -4.577 1.00 0.00 H new ATOM 0 HA ALA A 7 0.403 1.043 -5.820 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.535 -1.043 -4.949 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.436 0.200 -3.680 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.002 -0.174 -4.438 1.00 0.00 H new ATOM 107 N ASP A 8 -0.627 0.587 -8.017 1.00 0.00 N ATOM 108 CA ASP A 8 -1.175 0.238 -9.322 1.00 0.00 C ATOM 109 C ASP A 8 -1.489 -1.238 -9.378 1.00 0.00 C ATOM 110 O ASP A 8 -2.529 -1.653 -9.888 1.00 0.00 O ATOM 111 CB ASP A 8 -0.189 0.590 -10.438 1.00 0.00 C ATOM 112 CG ASP A 8 -0.691 0.166 -11.804 1.00 0.00 C ATOM 113 OD1 ASP A 8 -0.295 -0.906 -12.299 1.00 0.00 O ATOM 114 OD2 ASP A 8 -1.492 0.898 -12.406 1.00 0.00 O ATOM 0 H ASP A 8 0.363 0.833 -8.029 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.091 0.811 -9.467 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.011 1.665 -10.437 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.768 0.108 -10.239 1.00 0.00 H new ATOM 119 N THR A 9 -0.608 -2.010 -8.797 1.00 0.00 N ATOM 120 CA THR A 9 -0.684 -3.441 -8.800 1.00 0.00 C ATOM 121 C THR A 9 -1.849 -3.954 -7.928 1.00 0.00 C ATOM 122 O THR A 9 -2.363 -5.056 -8.143 1.00 0.00 O ATOM 123 CB THR A 9 0.648 -3.970 -8.277 1.00 0.00 C ATOM 124 OG1 THR A 9 1.711 -3.243 -8.940 1.00 0.00 O ATOM 125 CG2 THR A 9 0.806 -5.433 -8.585 1.00 0.00 C ATOM 0 H THR A 9 0.203 -1.647 -8.296 1.00 0.00 H new ATOM 0 HA THR A 9 -0.874 -3.796 -9.813 1.00 0.00 H new ATOM 0 HB THR A 9 0.685 -3.836 -7.196 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.052 -2.545 -8.342 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.764 -5.784 -8.201 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.001 -5.993 -8.113 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.770 -5.584 -9.664 1.00 0.00 H new ATOM 133 N TYR A 10 -2.275 -3.146 -6.977 1.00 0.00 N ATOM 134 CA TYR A 10 -3.347 -3.528 -6.095 1.00 0.00 C ATOM 135 C TYR A 10 -4.655 -3.387 -6.836 1.00 0.00 C ATOM 136 O TYR A 10 -5.096 -2.268 -7.136 1.00 0.00 O ATOM 137 CB TYR A 10 -3.350 -2.654 -4.841 1.00 0.00 C ATOM 138 CG TYR A 10 -4.274 -3.136 -3.743 1.00 0.00 C ATOM 139 CD1 TYR A 10 -5.612 -2.758 -3.697 1.00 0.00 C ATOM 140 CD2 TYR A 10 -3.796 -3.964 -2.744 1.00 0.00 C ATOM 141 CE1 TYR A 10 -6.434 -3.193 -2.686 1.00 0.00 C ATOM 142 CE2 TYR A 10 -4.614 -4.405 -1.734 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.931 -4.015 -1.710 1.00 0.00 C ATOM 144 OH TYR A 10 -6.740 -4.434 -0.699 1.00 0.00 O ATOM 0 H TYR A 10 -1.890 -2.218 -6.799 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.209 -4.563 -5.780 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.335 -2.602 -4.447 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.636 -1.640 -5.121 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.010 -2.114 -4.467 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.760 -4.269 -2.759 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.470 -2.890 -2.660 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.225 -5.054 -0.963 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.232 -5.011 -0.091 1.00 0.00 H new ATOM 154 N LYS A 11 -5.239 -4.497 -7.169 1.00 0.00 N ATOM 155 CA LYS A 11 -6.477 -4.503 -7.891 1.00 0.00 C ATOM 156 C LYS A 11 -7.672 -4.613 -6.951 1.00 0.00 C ATOM 157 O LYS A 11 -7.816 -5.593 -6.206 1.00 0.00 O ATOM 158 CB LYS A 11 -6.492 -5.620 -8.952 1.00 0.00 C ATOM 159 CG LYS A 11 -6.278 -7.036 -8.424 1.00 0.00 C ATOM 160 CD LYS A 11 -6.393 -8.056 -9.542 1.00 0.00 C ATOM 161 CE LYS A 11 -6.222 -9.470 -9.025 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.352 -10.471 -10.100 1.00 0.00 N ATOM 0 H LYS A 11 -4.873 -5.423 -6.949 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.561 -3.549 -8.411 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.448 -5.587 -9.474 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.718 -5.406 -9.690 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.295 -7.110 -7.959 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.014 -7.255 -7.650 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.365 -7.959 -10.025 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.638 -7.852 -10.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.244 -9.568 -8.555 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.967 -9.667 -8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.228 -11.424 -9.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.295 -10.396 -10.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.625 -10.300 -10.823 1.00 0.00 H new ATOM 176 N GLY A 12 -8.495 -3.603 -6.958 1.00 0.00 N ATOM 177 CA GLY A 12 -9.696 -3.619 -6.168 1.00 0.00 C ATOM 178 C GLY A 12 -9.633 -2.669 -4.993 1.00 0.00 C ATOM 179 O GLY A 12 -8.719 -1.825 -4.923 1.00 0.00 O ATOM 0 H GLY A 12 -8.356 -2.753 -7.505 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.545 -3.355 -6.799 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.873 -4.631 -5.803 1.00 0.00 H new ATOM 183 N PRO A 13 -10.612 -2.744 -4.083 1.00 0.00 N ATOM 184 CA PRO A 13 -10.650 -1.928 -2.889 1.00 0.00 C ATOM 185 C PRO A 13 -9.975 -2.616 -1.706 1.00 0.00 C ATOM 186 O PRO A 13 -9.693 -3.815 -1.734 1.00 0.00 O ATOM 187 CB PRO A 13 -12.149 -1.790 -2.599 1.00 0.00 C ATOM 188 CG PRO A 13 -12.820 -2.936 -3.303 1.00 0.00 C ATOM 189 CD PRO A 13 -11.783 -3.627 -4.158 1.00 0.00 C ATOM 0 HA PRO A 13 -10.129 -0.981 -3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.343 -1.825 -1.527 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.529 -0.835 -2.961 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.244 -3.633 -2.580 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.644 -2.576 -3.919 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.555 -4.624 -3.781 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.128 -3.746 -5.185 1.00 0.00 H new ATOM 197 N CYS A 14 -9.726 -1.860 -0.686 1.00 0.00 N ATOM 198 CA CYS A 14 -9.160 -2.374 0.519 1.00 0.00 C ATOM 199 C CYS A 14 -10.252 -2.957 1.400 1.00 0.00 C ATOM 200 O CYS A 14 -11.194 -2.254 1.805 1.00 0.00 O ATOM 201 CB CYS A 14 -8.397 -1.279 1.269 1.00 0.00 C ATOM 202 SG CYS A 14 -7.776 -1.793 2.908 1.00 0.00 S ATOM 0 H CYS A 14 -9.912 -0.857 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.455 -3.164 0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.554 -0.955 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.051 -0.416 1.394 1.00 0.00 H new ATOM 207 N PHE A 15 -10.165 -4.241 1.642 1.00 0.00 N ATOM 208 CA PHE A 15 -11.082 -4.914 2.528 1.00 0.00 C ATOM 209 C PHE A 15 -10.445 -5.045 3.899 1.00 0.00 C ATOM 210 O PHE A 15 -11.123 -5.017 4.928 1.00 0.00 O ATOM 211 CB PHE A 15 -11.430 -6.305 1.995 1.00 0.00 C ATOM 212 CG PHE A 15 -12.087 -6.293 0.655 1.00 0.00 C ATOM 213 CD1 PHE A 15 -11.353 -6.516 -0.496 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.439 -6.059 0.544 1.00 0.00 C ATOM 215 CE1 PHE A 15 -11.960 -6.507 -1.729 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.051 -6.049 -0.683 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.312 -6.273 -1.825 1.00 0.00 C ATOM 0 H PHE A 15 -9.457 -4.849 1.231 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.999 -4.328 2.594 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.518 -6.899 1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.089 -6.802 2.707 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.291 -6.699 -0.425 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -14.025 -5.881 1.434 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.377 -6.683 -2.621 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.113 -5.865 -0.755 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.793 -6.265 -2.792 1.00 0.00 H new ATOM 227 N THR A 16 -9.135 -5.192 3.906 1.00 0.00 N ATOM 228 CA THR A 16 -8.380 -5.346 5.121 1.00 0.00 C ATOM 229 C THR A 16 -7.077 -4.539 5.001 1.00 0.00 C ATOM 230 O THR A 16 -6.281 -4.776 4.075 1.00 0.00 O ATOM 231 CB THR A 16 -8.034 -6.836 5.347 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.216 -7.642 5.184 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.473 -7.050 6.744 1.00 0.00 C ATOM 0 H THR A 16 -8.566 -5.207 3.060 1.00 0.00 H new ATOM 0 HA THR A 16 -8.972 -4.987 5.962 1.00 0.00 H new ATOM 0 HB THR A 16 -7.283 -7.129 4.614 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.991 -8.585 5.327 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.236 -8.105 6.883 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.568 -6.455 6.868 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.212 -6.744 7.484 1.00 0.00 H new ATOM 241 N THR A 17 -6.861 -3.618 5.925 1.00 0.00 N ATOM 242 CA THR A 17 -5.699 -2.744 5.915 1.00 0.00 C ATOM 243 C THR A 17 -4.383 -3.557 5.954 1.00 0.00 C ATOM 244 O THR A 17 -3.446 -3.266 5.213 1.00 0.00 O ATOM 245 CB THR A 17 -5.768 -1.736 7.095 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.066 -1.093 7.093 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.689 -0.664 6.959 1.00 0.00 C ATOM 0 H THR A 17 -7.492 -3.454 6.710 1.00 0.00 H new ATOM 0 HA THR A 17 -5.707 -2.181 4.982 1.00 0.00 H new ATOM 0 HB THR A 17 -5.609 -2.280 8.026 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.117 -0.457 7.836 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.758 0.030 7.797 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.706 -1.135 6.958 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.832 -0.120 6.025 1.00 0.00 H new ATOM 255 N GLY A 18 -4.354 -4.614 6.764 1.00 0.00 N ATOM 256 CA GLY A 18 -3.176 -5.471 6.857 1.00 0.00 C ATOM 257 C GLY A 18 -2.861 -6.187 5.545 1.00 0.00 C ATOM 258 O GLY A 18 -1.698 -6.402 5.210 1.00 0.00 O ATOM 0 H GLY A 18 -5.130 -4.896 7.363 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.317 -4.869 7.153 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.332 -6.211 7.642 1.00 0.00 H new ATOM 262 N SER A 19 -3.893 -6.521 4.792 1.00 0.00 N ATOM 263 CA SER A 19 -3.738 -7.199 3.514 1.00 0.00 C ATOM 264 C SER A 19 -3.181 -6.202 2.477 1.00 0.00 C ATOM 265 O SER A 19 -2.415 -6.566 1.573 1.00 0.00 O ATOM 266 CB SER A 19 -5.098 -7.779 3.068 1.00 0.00 C ATOM 267 OG SER A 19 -4.997 -8.556 1.887 1.00 0.00 O ATOM 0 H SER A 19 -4.862 -6.331 5.047 1.00 0.00 H new ATOM 0 HA SER A 19 -3.035 -8.027 3.607 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.507 -8.394 3.870 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.801 -6.962 2.902 1.00 0.00 H new ATOM 0 HG SER A 19 -5.882 -8.902 1.646 1.00 0.00 H new ATOM 273 N CYS A 20 -3.541 -4.948 2.651 1.00 0.00 N ATOM 274 CA CYS A 20 -3.060 -3.867 1.814 1.00 0.00 C ATOM 275 C CYS A 20 -1.600 -3.586 2.145 1.00 0.00 C ATOM 276 O CYS A 20 -0.746 -3.484 1.252 1.00 0.00 O ATOM 277 CB CYS A 20 -3.907 -2.630 2.068 1.00 0.00 C ATOM 278 SG CYS A 20 -3.421 -1.165 1.135 1.00 0.00 S ATOM 0 H CYS A 20 -4.182 -4.646 3.385 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.136 -4.143 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.945 -2.865 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.868 -2.394 3.131 1.00 0.00 H new ATOM 283 N ASP A 21 -1.316 -3.514 3.443 1.00 0.00 N ATOM 284 CA ASP A 21 0.034 -3.310 3.961 1.00 0.00 C ATOM 285 C ASP A 21 0.953 -4.401 3.442 1.00 0.00 C ATOM 286 O ASP A 21 2.062 -4.136 2.986 1.00 0.00 O ATOM 287 CB ASP A 21 -0.001 -3.316 5.491 1.00 0.00 C ATOM 288 CG ASP A 21 1.351 -3.112 6.127 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.913 -4.086 6.679 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.857 -1.962 6.116 1.00 0.00 O ATOM 0 H ASP A 21 -2.024 -3.597 4.172 1.00 0.00 H new ATOM 0 HA ASP A 21 0.416 -2.347 3.622 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.676 -2.532 5.834 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.415 -4.265 5.833 1.00 0.00 H new ATOM 295 N ASP A 22 0.421 -5.608 3.419 1.00 0.00 N ATOM 296 CA ASP A 22 1.111 -6.794 2.919 1.00 0.00 C ATOM 297 C ASP A 22 1.523 -6.608 1.462 1.00 0.00 C ATOM 298 O ASP A 22 2.685 -6.845 1.099 1.00 0.00 O ATOM 299 CB ASP A 22 0.157 -7.982 3.013 1.00 0.00 C ATOM 300 CG ASP A 22 0.675 -9.252 2.386 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.163 -10.127 3.119 1.00 0.00 O ATOM 302 OD2 ASP A 22 0.541 -9.421 1.156 1.00 0.00 O ATOM 0 H ASP A 22 -0.523 -5.801 3.753 1.00 0.00 H new ATOM 0 HA ASP A 22 2.007 -6.963 3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.062 -8.174 4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.785 -7.714 2.535 1.00 0.00 H new ATOM 307 N HIS A 23 0.587 -6.147 0.652 1.00 0.00 N ATOM 308 CA HIS A 23 0.806 -5.962 -0.773 1.00 0.00 C ATOM 309 C HIS A 23 1.913 -4.946 -1.024 1.00 0.00 C ATOM 310 O HIS A 23 2.877 -5.224 -1.750 1.00 0.00 O ATOM 311 CB HIS A 23 -0.508 -5.532 -1.463 1.00 0.00 C ATOM 312 CG HIS A 23 -0.413 -5.346 -2.958 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.750 -6.312 -3.875 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.024 -4.268 -3.683 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.563 -5.815 -5.094 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.120 -4.570 -5.037 1.00 0.00 N ATOM 0 H HIS A 23 -0.349 -5.889 0.964 1.00 0.00 H new ATOM 0 HA HIS A 23 1.125 -6.912 -1.202 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.273 -6.280 -1.253 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.846 -4.597 -1.017 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.086 -7.250 -3.658 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.308 -3.325 -3.274 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.748 -6.356 -6.010 1.00 0.00 H new ATOM 324 N CYS A 24 1.800 -3.805 -0.394 1.00 0.00 N ATOM 325 CA CYS A 24 2.760 -2.744 -0.586 1.00 0.00 C ATOM 326 C CYS A 24 4.162 -3.142 -0.114 1.00 0.00 C ATOM 327 O CYS A 24 5.146 -2.822 -0.764 1.00 0.00 O ATOM 328 CB CYS A 24 2.308 -1.471 0.111 1.00 0.00 C ATOM 329 SG CYS A 24 0.661 -0.871 -0.405 1.00 0.00 S ATOM 0 H CYS A 24 1.049 -3.584 0.260 1.00 0.00 H new ATOM 0 HA CYS A 24 2.816 -2.557 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.297 -1.645 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.042 -0.688 -0.078 1.00 0.00 H new ATOM 334 N LYS A 25 4.251 -3.874 0.983 1.00 0.00 N ATOM 335 CA LYS A 25 5.554 -4.248 1.529 1.00 0.00 C ATOM 336 C LYS A 25 6.196 -5.396 0.762 1.00 0.00 C ATOM 337 O LYS A 25 7.371 -5.339 0.415 1.00 0.00 O ATOM 338 CB LYS A 25 5.451 -4.610 3.010 1.00 0.00 C ATOM 339 CG LYS A 25 4.897 -3.490 3.867 1.00 0.00 C ATOM 340 CD LYS A 25 4.823 -3.845 5.348 1.00 0.00 C ATOM 341 CE LYS A 25 6.141 -3.641 6.102 1.00 0.00 C ATOM 342 NZ LYS A 25 7.245 -4.528 5.673 1.00 0.00 N ATOM 0 H LYS A 25 3.450 -4.220 1.511 1.00 0.00 H new ATOM 0 HA LYS A 25 6.194 -3.373 1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.815 -5.489 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.439 -4.885 3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.521 -2.605 3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.900 -3.230 3.512 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.049 -3.239 5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.517 -4.886 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.457 -2.605 5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.962 -3.795 7.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.905 -4.668 6.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.857 -5.447 5.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.750 -4.093 4.875 1.00 0.00 H new ATOM 356 N ASN A 26 5.428 -6.416 0.472 1.00 0.00 N ATOM 357 CA ASN A 26 5.980 -7.609 -0.152 1.00 0.00 C ATOM 358 C ASN A 26 6.022 -7.484 -1.653 1.00 0.00 C ATOM 359 O ASN A 26 7.098 -7.489 -2.252 1.00 0.00 O ATOM 360 CB ASN A 26 5.211 -8.876 0.263 1.00 0.00 C ATOM 361 CG ASN A 26 5.271 -9.131 1.758 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.191 -9.771 2.252 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.288 -8.658 2.480 1.00 0.00 N ATOM 0 H ASN A 26 4.425 -6.452 0.653 1.00 0.00 H new ATOM 0 HA ASN A 26 7.005 -7.705 0.206 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.169 -8.782 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.623 -9.736 -0.265 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.272 -8.818 3.487 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.538 -8.129 2.036 1.00 0.00 H new ATOM 370 N LYS A 27 4.868 -7.305 -2.249 1.00 0.00 N ATOM 371 CA LYS A 27 4.736 -7.255 -3.693 1.00 0.00 C ATOM 372 C LYS A 27 5.321 -5.971 -4.277 1.00 0.00 C ATOM 373 O LYS A 27 6.072 -6.004 -5.258 1.00 0.00 O ATOM 374 CB LYS A 27 3.255 -7.411 -4.097 1.00 0.00 C ATOM 375 CG LYS A 27 2.979 -7.199 -5.582 1.00 0.00 C ATOM 376 CD LYS A 27 3.721 -8.195 -6.456 1.00 0.00 C ATOM 377 CE LYS A 27 3.656 -7.784 -7.913 1.00 0.00 C ATOM 378 NZ LYS A 27 4.347 -6.487 -8.150 1.00 0.00 N ATOM 0 H LYS A 27 3.987 -7.189 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 27 5.308 -8.086 -4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.918 -8.409 -3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.659 -6.701 -3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.908 -7.285 -5.766 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.270 -6.187 -5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.761 -8.261 -6.138 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.287 -9.187 -6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.113 -8.558 -8.530 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.614 -7.703 -8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.401 -6.304 -9.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.816 -5.721 -7.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.308 -6.528 -7.755 1.00 0.00 H new ATOM 392 N GLU A 28 4.989 -4.858 -3.691 1.00 0.00 N ATOM 393 CA GLU A 28 5.438 -3.590 -4.232 1.00 0.00 C ATOM 394 C GLU A 28 6.786 -3.152 -3.700 1.00 0.00 C ATOM 395 O GLU A 28 7.350 -2.180 -4.189 1.00 0.00 O ATOM 396 CB GLU A 28 4.380 -2.514 -4.078 1.00 0.00 C ATOM 397 CG GLU A 28 3.093 -2.849 -4.811 1.00 0.00 C ATOM 398 CD GLU A 28 3.308 -3.044 -6.300 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.625 -4.175 -6.748 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.160 -2.071 -7.063 1.00 0.00 O ATOM 0 H GLU A 28 4.417 -4.792 -2.849 1.00 0.00 H new ATOM 0 HA GLU A 28 5.589 -3.750 -5.300 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.164 -2.372 -3.019 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.772 -1.569 -4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.663 -3.756 -4.387 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.370 -2.049 -4.653 1.00 0.00 H new ATOM 407 N HIS A 29 7.300 -3.878 -2.700 1.00 0.00 N ATOM 408 CA HIS A 29 8.645 -3.623 -2.124 1.00 0.00 C ATOM 409 C HIS A 29 8.752 -2.226 -1.508 1.00 0.00 C ATOM 410 O HIS A 29 9.847 -1.652 -1.413 1.00 0.00 O ATOM 411 CB HIS A 29 9.749 -3.816 -3.195 1.00 0.00 C ATOM 412 CG HIS A 29 9.942 -5.230 -3.668 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.134 -6.035 -4.406 1.00 0.00 N flip ATOM 414 CD2 HIS A 29 11.078 -5.961 -3.425 1.00 0.00 C flip ATOM 415 CE1 HIS A 29 9.772 -7.255 -4.615 1.00 0.00 C flip ATOM 416 NE2 HIS A 29 10.941 -7.156 -4.003 1.00 0.00 N flip ATOM 0 H HIS A 29 6.806 -4.656 -2.263 1.00 0.00 H new ATOM 0 HA HIS A 29 8.791 -4.351 -1.326 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.511 -3.191 -4.056 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.694 -3.453 -2.789 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.207 -5.785 -4.752 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.937 -5.626 -2.862 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.392 -8.105 -5.162 1.00 0.00 H new ATOM 424 N LEU A 30 7.641 -1.710 -1.059 1.00 0.00 N ATOM 425 CA LEU A 30 7.576 -0.385 -0.500 1.00 0.00 C ATOM 426 C LEU A 30 7.497 -0.477 1.016 1.00 0.00 C ATOM 427 O LEU A 30 7.423 -1.581 1.564 1.00 0.00 O ATOM 428 CB LEU A 30 6.370 0.353 -1.085 1.00 0.00 C ATOM 429 CG LEU A 30 6.345 0.440 -2.620 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.105 1.144 -3.114 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.599 1.111 -3.154 1.00 0.00 C ATOM 0 H LEU A 30 6.747 -2.200 -1.070 1.00 0.00 H new ATOM 0 HA LEU A 30 8.474 0.178 -0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.460 -0.145 -0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.349 1.364 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 30 6.321 -0.580 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.121 1.187 -4.203 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.221 0.598 -2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.076 2.156 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.552 1.158 -4.242 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.671 2.121 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.475 0.537 -2.853 1.00 0.00 H new ATOM 443 N ARG A 31 7.486 0.657 1.691 1.00 0.00 N ATOM 444 CA ARG A 31 7.521 0.678 3.147 1.00 0.00 C ATOM 445 C ARG A 31 6.261 0.092 3.781 1.00 0.00 C ATOM 446 O ARG A 31 6.339 -0.823 4.584 1.00 0.00 O ATOM 447 CB ARG A 31 7.768 2.089 3.696 1.00 0.00 C ATOM 448 CG ARG A 31 7.647 2.142 5.210 1.00 0.00 C ATOM 449 CD ARG A 31 7.699 3.541 5.751 1.00 0.00 C ATOM 450 NE ARG A 31 7.194 3.565 7.124 1.00 0.00 N ATOM 451 CZ ARG A 31 6.774 4.652 7.761 1.00 0.00 C ATOM 452 NH1 ARG A 31 7.035 5.853 7.282 1.00 0.00 N ATOM 453 NH2 ARG A 31 6.129 4.539 8.899 1.00 0.00 N ATOM 0 H ARG A 31 7.453 1.579 1.256 1.00 0.00 H new ATOM 0 HA ARG A 31 8.361 0.041 3.424 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.762 2.424 3.400 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.053 2.781 3.251 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.709 1.676 5.511 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.451 1.556 5.655 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.724 3.912 5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.104 4.205 5.124 1.00 0.00 H new ATOM 0 HE ARG A 31 7.162 2.680 7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.564 5.953 6.415 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.708 6.682 7.778 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.950 3.616 9.294 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.807 5.374 9.388 1.00 0.00 H new ATOM 467 N SER A 32 5.116 0.636 3.456 1.00 0.00 N ATOM 468 CA SER A 32 3.873 0.201 4.064 1.00 0.00 C ATOM 469 C SER A 32 2.714 0.500 3.146 1.00 0.00 C ATOM 470 O SER A 32 2.873 1.254 2.173 1.00 0.00 O ATOM 471 CB SER A 32 3.671 0.906 5.417 1.00 0.00 C ATOM 472 OG SER A 32 4.718 0.571 6.330 1.00 0.00 O ATOM 0 H SER A 32 5.013 1.385 2.771 1.00 0.00 H new ATOM 0 HA SER A 32 3.921 -0.875 4.231 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.645 1.985 5.268 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.709 0.619 5.841 1.00 0.00 H new ATOM 0 HG SER A 32 4.569 1.032 7.182 1.00 0.00 H new ATOM 478 N GLY A 33 1.579 -0.087 3.436 1.00 0.00 N ATOM 479 CA GLY A 33 0.395 0.141 2.654 1.00 0.00 C ATOM 480 C GLY A 33 -0.723 0.606 3.516 1.00 0.00 C ATOM 481 O GLY A 33 -1.053 -0.043 4.512 1.00 0.00 O ATOM 0 H GLY A 33 1.453 -0.732 4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.600 0.884 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.108 -0.778 2.143 1.00 0.00 H new ATOM 485 N ARG A 34 -1.287 1.724 3.180 1.00 0.00 N ATOM 486 CA ARG A 34 -2.331 2.296 3.969 1.00 0.00 C ATOM 487 C ARG A 34 -3.569 2.535 3.142 1.00 0.00 C ATOM 488 O ARG A 34 -3.522 3.142 2.064 1.00 0.00 O ATOM 489 CB ARG A 34 -1.853 3.580 4.674 1.00 0.00 C ATOM 490 CG ARG A 34 -0.782 3.312 5.729 1.00 0.00 C ATOM 491 CD ARG A 34 -0.310 4.572 6.434 1.00 0.00 C ATOM 492 NE ARG A 34 0.375 5.505 5.538 1.00 0.00 N ATOM 493 CZ ARG A 34 1.474 6.211 5.842 1.00 0.00 C ATOM 494 NH1 ARG A 34 2.107 6.042 6.999 1.00 0.00 N ATOM 495 NH2 ARG A 34 1.928 7.081 4.968 1.00 0.00 N ATOM 0 H ARG A 34 -1.037 2.265 2.352 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.597 1.581 4.747 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.459 4.272 3.930 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.706 4.070 5.145 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.176 2.615 6.469 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.072 2.826 5.256 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.167 5.072 6.885 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.362 4.297 7.247 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.016 5.629 4.604 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.758 5.364 7.677 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.941 6.590 7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.446 7.209 4.078 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.762 7.628 5.179 1.00 0.00 H new ATOM 509 N CYS A 35 -4.661 2.026 3.624 1.00 0.00 N ATOM 510 CA CYS A 35 -5.934 2.191 2.981 1.00 0.00 C ATOM 511 C CYS A 35 -6.462 3.532 3.378 1.00 0.00 C ATOM 512 O CYS A 35 -6.470 3.877 4.562 1.00 0.00 O ATOM 513 CB CYS A 35 -6.893 1.086 3.431 1.00 0.00 C ATOM 514 SG CYS A 35 -6.192 -0.582 3.263 1.00 0.00 S ATOM 0 H CYS A 35 -4.697 1.478 4.484 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.834 2.126 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.168 1.254 4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.810 1.149 2.845 1.00 0.00 H new ATOM 519 N ARG A 36 -6.828 4.312 2.418 1.00 0.00 N ATOM 520 CA ARG A 36 -7.317 5.621 2.700 1.00 0.00 C ATOM 521 C ARG A 36 -8.824 5.660 2.558 1.00 0.00 C ATOM 522 O ARG A 36 -9.426 4.655 2.187 1.00 0.00 O ATOM 523 CB ARG A 36 -6.617 6.655 1.837 1.00 0.00 C ATOM 524 CG ARG A 36 -5.116 6.768 2.097 1.00 0.00 C ATOM 525 CD ARG A 36 -4.831 7.084 3.552 1.00 0.00 C ATOM 526 NE ARG A 36 -3.408 7.294 3.811 1.00 0.00 N ATOM 527 CZ ARG A 36 -2.895 7.637 4.995 1.00 0.00 C ATOM 528 NH1 ARG A 36 -3.670 7.726 6.065 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.605 7.849 5.107 1.00 0.00 N ATOM 0 H ARG A 36 -6.798 4.066 1.428 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.087 5.875 3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.776 6.405 0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.079 7.628 2.007 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.626 5.834 1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.693 7.548 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.385 7.977 3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.194 6.267 4.176 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.761 7.170 3.032 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.668 7.532 5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.269 7.989 6.965 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.999 7.752 4.292 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.208 8.111 6.009 1.00 0.00 H new ATOM 543 N ASP A 37 -9.422 6.811 2.814 1.00 0.00 N ATOM 544 CA ASP A 37 -10.895 6.989 2.868 1.00 0.00 C ATOM 545 C ASP A 37 -11.585 6.653 1.558 1.00 0.00 C ATOM 546 O ASP A 37 -12.777 6.368 1.528 1.00 0.00 O ATOM 547 CB ASP A 37 -11.266 8.414 3.302 1.00 0.00 C ATOM 548 CG ASP A 37 -10.793 8.751 4.693 1.00 0.00 C ATOM 549 OD1 ASP A 37 -9.663 9.281 4.839 1.00 0.00 O ATOM 550 OD2 ASP A 37 -11.522 8.473 5.672 1.00 0.00 O ATOM 0 H ASP A 37 -8.906 7.672 2.995 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.253 6.279 3.614 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.837 9.125 2.597 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -12.349 8.532 3.254 1.00 0.00 H new ATOM 555 N ASP A 38 -10.832 6.681 0.477 1.00 0.00 N ATOM 556 CA ASP A 38 -11.361 6.330 -0.848 1.00 0.00 C ATOM 557 C ASP A 38 -11.355 4.824 -1.064 1.00 0.00 C ATOM 558 O ASP A 38 -11.679 4.345 -2.145 1.00 0.00 O ATOM 559 CB ASP A 38 -10.573 7.012 -1.974 1.00 0.00 C ATOM 560 CG ASP A 38 -10.689 8.511 -1.951 1.00 0.00 C ATOM 561 OD1 ASP A 38 -9.683 9.200 -1.656 1.00 0.00 O ATOM 562 OD2 ASP A 38 -11.788 9.041 -2.210 1.00 0.00 O ATOM 0 H ASP A 38 -9.846 6.943 0.479 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.390 6.689 -0.878 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.522 6.734 -1.894 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.929 6.641 -2.935 1.00 0.00 H new ATOM 567 N PHE A 39 -10.925 4.097 -0.035 1.00 0.00 N ATOM 568 CA PHE A 39 -10.874 2.622 0.008 1.00 0.00 C ATOM 569 C PHE A 39 -9.844 2.019 -0.929 1.00 0.00 C ATOM 570 O PHE A 39 -9.732 0.808 -1.030 1.00 0.00 O ATOM 571 CB PHE A 39 -12.257 1.965 -0.182 1.00 0.00 C ATOM 572 CG PHE A 39 -13.220 2.232 0.942 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.146 1.505 2.119 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.198 3.200 0.821 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.029 1.741 3.154 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.084 3.443 1.851 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.001 2.714 3.019 1.00 0.00 C ATOM 0 H PHE A 39 -10.589 4.526 0.827 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.542 2.391 1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.694 2.324 -1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.125 0.888 -0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.388 0.744 2.228 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.270 3.774 -0.091 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.960 1.167 4.066 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -15.842 4.204 1.742 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.694 2.903 3.826 1.00 0.00 H new ATOM 587 N ARG A 40 -9.072 2.843 -1.577 1.00 0.00 N ATOM 588 CA ARG A 40 -8.049 2.352 -2.461 1.00 0.00 C ATOM 589 C ARG A 40 -6.734 2.311 -1.664 1.00 0.00 C ATOM 590 O ARG A 40 -6.632 2.952 -0.598 1.00 0.00 O ATOM 591 CB ARG A 40 -7.930 3.267 -3.691 1.00 0.00 C ATOM 592 CG ARG A 40 -7.235 2.631 -4.894 1.00 0.00 C ATOM 593 CD ARG A 40 -8.072 1.508 -5.506 1.00 0.00 C ATOM 594 NE ARG A 40 -9.343 2.000 -6.059 1.00 0.00 N ATOM 595 CZ ARG A 40 -10.190 1.268 -6.800 1.00 0.00 C ATOM 596 NH1 ARG A 40 -9.941 -0.007 -7.036 1.00 0.00 N ATOM 597 NH2 ARG A 40 -11.283 1.819 -7.297 1.00 0.00 N ATOM 0 H ARG A 40 -9.130 3.859 -1.511 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.292 1.354 -2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.929 3.582 -3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.384 4.166 -3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.044 3.394 -5.648 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.266 2.236 -4.587 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.500 1.019 -6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.276 0.754 -4.746 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.600 2.968 -5.865 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.101 -0.442 -6.654 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.589 -0.557 -7.600 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.485 2.803 -7.118 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.925 1.261 -7.860 1.00 0.00 H new ATOM 611 N CYS A 41 -5.763 1.574 -2.143 1.00 0.00 N ATOM 612 CA CYS A 41 -4.505 1.433 -1.441 1.00 0.00 C ATOM 613 C CYS A 41 -3.449 2.411 -1.857 1.00 0.00 C ATOM 614 O CYS A 41 -3.098 2.530 -3.040 1.00 0.00 O ATOM 615 CB CYS A 41 -3.978 0.022 -1.512 1.00 0.00 C ATOM 616 SG CYS A 41 -4.785 -1.084 -0.351 1.00 0.00 S ATOM 0 H CYS A 41 -5.817 1.058 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.742 1.671 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.113 -0.360 -2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.906 0.029 -1.314 1.00 0.00 H new ATOM 621 N TRP A 42 -2.952 3.095 -0.873 1.00 0.00 N ATOM 622 CA TRP A 42 -1.885 4.026 -1.000 1.00 0.00 C ATOM 623 C TRP A 42 -0.665 3.452 -0.296 1.00 0.00 C ATOM 624 O TRP A 42 -0.710 3.159 0.900 1.00 0.00 O ATOM 625 CB TRP A 42 -2.280 5.346 -0.357 1.00 0.00 C ATOM 626 CG TRP A 42 -2.889 6.370 -1.272 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.225 7.375 -1.898 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.275 6.522 -1.645 1.00 0.00 C ATOM 629 NE1 TRP A 42 -3.096 8.145 -2.619 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.354 7.646 -2.489 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.445 5.827 -1.355 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.556 8.088 -3.036 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.638 6.263 -1.900 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.685 7.386 -2.730 1.00 0.00 C ATOM 0 H TRP A 42 -3.299 3.012 0.083 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.660 4.203 -2.052 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.988 5.139 0.445 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.394 5.782 0.104 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.160 7.543 -1.836 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.841 8.966 -3.169 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.421 4.959 -0.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.593 8.955 -3.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.549 5.727 -1.681 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.633 7.704 -3.137 1.00 0.00 H new ATOM 645 N CYS A 43 0.393 3.269 -1.014 1.00 0.00 N ATOM 646 CA CYS A 43 1.580 2.690 -0.455 1.00 0.00 C ATOM 647 C CYS A 43 2.613 3.777 -0.218 1.00 0.00 C ATOM 648 O CYS A 43 2.741 4.710 -1.017 1.00 0.00 O ATOM 649 CB CYS A 43 2.164 1.649 -1.401 1.00 0.00 C ATOM 650 SG CYS A 43 1.005 0.362 -1.983 1.00 0.00 S ATOM 0 H CYS A 43 0.464 3.514 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 43 1.320 2.209 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.571 2.164 -2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.999 1.159 -0.901 1.00 0.00 H new ATOM 655 N THR A 44 3.320 3.678 0.869 1.00 0.00 N ATOM 656 CA THR A 44 4.370 4.599 1.175 1.00 0.00 C ATOM 657 C THR A 44 5.641 4.143 0.447 1.00 0.00 C ATOM 658 O THR A 44 6.224 3.099 0.786 1.00 0.00 O ATOM 659 CB THR A 44 4.603 4.620 2.688 1.00 0.00 C ATOM 660 OG1 THR A 44 3.326 4.706 3.337 1.00 0.00 O ATOM 661 CG2 THR A 44 5.452 5.820 3.091 1.00 0.00 C ATOM 0 H THR A 44 3.182 2.951 1.571 1.00 0.00 H new ATOM 0 HA THR A 44 4.103 5.605 0.850 1.00 0.00 H new ATOM 0 HB THR A 44 5.131 3.713 2.983 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.453 4.719 4.309 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.603 5.813 4.170 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.418 5.767 2.589 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.943 6.739 2.802 1.00 0.00 H new ATOM 669 N LYS A 45 6.028 4.884 -0.560 1.00 0.00 N ATOM 670 CA LYS A 45 7.161 4.544 -1.386 1.00 0.00 C ATOM 671 C LYS A 45 8.306 5.501 -1.158 1.00 0.00 C ATOM 672 O LYS A 45 8.157 6.512 -0.460 1.00 0.00 O ATOM 673 CB LYS A 45 6.775 4.548 -2.873 1.00 0.00 C ATOM 674 CG LYS A 45 6.195 5.864 -3.392 1.00 0.00 C ATOM 675 CD LYS A 45 5.961 5.821 -4.900 1.00 0.00 C ATOM 676 CE LYS A 45 5.002 4.708 -5.297 1.00 0.00 C ATOM 677 NZ LYS A 45 4.802 4.623 -6.762 1.00 0.00 N ATOM 0 H LYS A 45 5.562 5.749 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 45 7.481 3.541 -1.105 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.659 4.302 -3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.046 3.756 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.254 6.073 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.875 6.681 -3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.562 6.779 -5.232 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.913 5.678 -5.411 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.385 3.756 -4.931 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.040 4.872 -4.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.141 3.850 -6.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.411 5.521 -7.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.714 4.439 -7.227 1.00 0.00 H new ATOM 691 N ASN A 46 9.439 5.175 -1.717 1.00 0.00 N ATOM 692 CA ASN A 46 10.595 6.025 -1.630 1.00 0.00 C ATOM 693 C ASN A 46 10.722 6.788 -2.921 1.00 0.00 C ATOM 694 O ASN A 46 10.647 6.208 -4.006 1.00 0.00 O ATOM 695 CB ASN A 46 11.888 5.223 -1.365 1.00 0.00 C ATOM 696 CG ASN A 46 11.846 4.412 -0.078 1.00 0.00 C ATOM 697 OD1 ASN A 46 12.225 4.894 1.002 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.415 3.176 -0.176 1.00 0.00 N ATOM 0 H ASN A 46 9.587 4.315 -2.245 1.00 0.00 H new ATOM 0 HA ASN A 46 10.463 6.705 -0.789 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.067 4.550 -2.204 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.732 5.912 -1.324 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.384 2.580 0.651 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.111 2.812 -1.079 1.00 0.00 H new ATOM 705 N CYS A 47 10.864 8.050 -2.812 1.00 0.00 N ATOM 706 CA CYS A 47 11.033 8.917 -3.923 1.00 0.00 C ATOM 707 C CYS A 47 12.246 9.802 -3.687 1.00 0.00 C ATOM 708 O CYS A 47 13.303 9.542 -4.292 1.00 0.00 O ATOM 709 CB CYS A 47 9.737 9.710 -4.210 1.00 0.00 C ATOM 710 SG CYS A 47 8.895 10.409 -2.740 1.00 0.00 S ATOM 711 OXT CYS A 47 12.202 10.690 -2.819 1.00 0.00 O ATOM 0 H CYS A 47 10.867 8.533 -1.914 1.00 0.00 H new ATOM 0 HA CYS A 47 11.224 8.336 -4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.975 10.526 -4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.038 9.054 -4.729 1.00 0.00 H new