USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 293 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 36 CYS SG : rot 153:sc= 0.0428 USER MOD Set 1.2: A 39 CYS SG : rot -72:sc= 0.295 USER MOD Set 1.3: A 44 HIS : no HD1:sc= 0.11 K(o=0.86,f=-0.63) USER MOD Set 1.4: A 49 CYS SG : rot -160:sc= 0.416 USER MOD Set 2.1: A 15 CYS SG : rot -1:sc= 0.00424 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.66 K(o=1.1,f=-0.77!) USER MOD Set 2.3: A 18 CYS SG : rot -60:sc= 1.11 USER MOD Set 2.4: A 23 HIS : no HD1:sc= 0.584 K(o=1.1,f=-4!) USER MOD Set 2.5: A 28 CYS SG : rot 99:sc= 0.0443 USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= 1.14 (180deg=0.664) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0233) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.221 K(o=-0.22,f=-2!) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0.88 (180deg=0.867) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.02) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl -171:sc= 0 (180deg=-0.0992) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -11.222 -7.777 -1.723 1.00 0.00 N ATOM 18 CA VAL A 13 -9.908 -7.287 -2.118 1.00 0.00 C ATOM 19 C VAL A 13 -9.431 -6.279 -1.065 1.00 0.00 C ATOM 20 O VAL A 13 -10.014 -5.207 -0.929 1.00 0.00 O ATOM 21 CB VAL A 13 -9.960 -6.720 -3.558 1.00 0.00 C ATOM 22 CG1 VAL A 13 -10.868 -5.493 -3.724 1.00 0.00 C ATOM 23 CG2 VAL A 13 -8.559 -6.372 -4.069 1.00 0.00 C ATOM 0 HA VAL A 13 -9.175 -8.093 -2.151 1.00 0.00 H new ATOM 0 HB VAL A 13 -10.395 -7.524 -4.152 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.845 -5.161 -4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.889 -5.756 -3.449 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.515 -4.689 -3.079 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.629 -5.977 -5.082 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.110 -5.623 -3.417 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.940 -7.269 -4.072 1.00 0.00 H new ATOM 33 N LYS A 14 -8.395 -6.644 -0.295 1.00 0.00 N ATOM 34 CA LYS A 14 -7.825 -5.795 0.751 1.00 0.00 C ATOM 35 C LYS A 14 -7.272 -4.499 0.158 1.00 0.00 C ATOM 36 O LYS A 14 -6.267 -4.518 -0.550 1.00 0.00 O ATOM 37 CB LYS A 14 -6.752 -6.494 1.619 1.00 0.00 C ATOM 38 CG LYS A 14 -6.426 -7.965 1.307 1.00 0.00 C ATOM 39 CD LYS A 14 -7.476 -8.909 1.904 1.00 0.00 C ATOM 40 CE LYS A 14 -7.208 -9.152 3.397 1.00 0.00 C ATOM 41 NZ LYS A 14 -8.408 -9.652 4.089 1.00 0.00 N ATOM 0 H LYS A 14 -7.928 -7.546 -0.385 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.651 -5.566 1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.828 -5.921 1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.072 -6.435 2.659 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.378 -8.108 0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.442 -8.214 1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.471 -8.482 1.774 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.464 -9.858 1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.397 -9.871 3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.878 -8.224 3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.125 -10.162 4.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.019 -8.851 4.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.928 -10.297 3.460 1.00 0.00 H new ATOM 55 N CYS A 15 -7.923 -3.378 0.474 1.00 0.00 N ATOM 56 CA CYS A 15 -7.496 -2.049 0.075 1.00 0.00 C ATOM 57 C CYS A 15 -6.127 -1.730 0.681 1.00 0.00 C ATOM 58 O CYS A 15 -5.971 -1.837 1.891 1.00 0.00 O ATOM 59 CB CYS A 15 -8.538 -1.058 0.584 1.00 0.00 C ATOM 60 SG CYS A 15 -8.208 0.658 0.167 1.00 0.00 S ATOM 0 H CYS A 15 -8.780 -3.376 1.027 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.407 -1.987 -1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.511 -1.335 0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.606 -1.148 1.668 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.092 0.737 -0.495 1.00 0.00 H new ATOM 65 N PHE A 16 -5.142 -1.316 -0.126 1.00 0.00 N ATOM 66 CA PHE A 16 -3.831 -0.937 0.389 1.00 0.00 C ATOM 67 C PHE A 16 -3.937 0.283 1.309 1.00 0.00 C ATOM 68 O PHE A 16 -3.332 0.307 2.378 1.00 0.00 O ATOM 69 CB PHE A 16 -2.876 -0.621 -0.763 1.00 0.00 C ATOM 70 CG PHE A 16 -2.574 -1.755 -1.722 1.00 0.00 C ATOM 71 CD1 PHE A 16 -1.871 -2.894 -1.287 1.00 0.00 C ATOM 72 CD2 PHE A 16 -2.924 -1.634 -3.078 1.00 0.00 C ATOM 73 CE1 PHE A 16 -1.424 -3.846 -2.223 1.00 0.00 C ATOM 74 CE2 PHE A 16 -2.394 -2.531 -4.017 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.654 -3.643 -3.595 1.00 0.00 C ATOM 0 H PHE A 16 -5.234 -1.237 -1.139 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.442 -1.779 0.962 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.294 0.207 -1.335 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.934 -0.273 -0.339 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.674 -3.038 -0.235 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.599 -0.853 -3.396 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.905 -4.732 -1.887 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.557 -2.363 -5.071 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.262 -4.341 -4.320 1.00 0.00 H new ATOM 85 N ASN A 17 -4.693 1.297 0.869 1.00 0.00 N ATOM 86 CA ASN A 17 -4.837 2.580 1.542 1.00 0.00 C ATOM 87 C ASN A 17 -5.342 2.416 2.983 1.00 0.00 C ATOM 88 O ASN A 17 -4.678 2.879 3.909 1.00 0.00 O ATOM 89 CB ASN A 17 -5.740 3.481 0.677 1.00 0.00 C ATOM 90 CG ASN A 17 -6.049 4.858 1.271 1.00 0.00 C ATOM 91 OD1 ASN A 17 -5.652 5.185 2.384 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.774 5.684 0.513 1.00 0.00 N ATOM 0 H ASN A 17 -5.235 1.238 0.007 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.864 3.061 1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.264 3.620 -0.294 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.681 2.961 0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.011 6.615 0.856 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.090 5.384 -0.409 1.00 0.00 H new ATOM 99 N CYS A 18 -6.501 1.771 3.174 1.00 0.00 N ATOM 100 CA CYS A 18 -7.150 1.646 4.479 1.00 0.00 C ATOM 101 C CYS A 18 -7.039 0.247 5.101 1.00 0.00 C ATOM 102 O CYS A 18 -7.058 0.138 6.325 1.00 0.00 O ATOM 103 CB CYS A 18 -8.617 2.080 4.386 1.00 0.00 C ATOM 104 SG CYS A 18 -9.732 0.943 3.525 1.00 0.00 S ATOM 0 H CYS A 18 -7.016 1.319 2.418 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.609 2.312 5.151 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.995 2.231 5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.658 3.046 3.883 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.330 0.787 2.299 1.00 0.00 H new ATOM 109 N GLY A 19 -6.965 -0.814 4.285 1.00 0.00 N ATOM 110 CA GLY A 19 -6.945 -2.202 4.737 1.00 0.00 C ATOM 111 C GLY A 19 -8.257 -2.907 4.400 1.00 0.00 C ATOM 112 O GLY A 19 -8.242 -4.021 3.878 1.00 0.00 O ATOM 0 H GLY A 19 -6.917 -0.723 3.270 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.114 -2.729 4.268 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.776 -2.235 5.813 1.00 0.00 H new ATOM 116 N LYS A 20 -9.386 -2.252 4.700 1.00 0.00 N ATOM 117 CA LYS A 20 -10.721 -2.819 4.551 1.00 0.00 C ATOM 118 C LYS A 20 -11.003 -3.319 3.134 1.00 0.00 C ATOM 119 O LYS A 20 -10.605 -2.703 2.147 1.00 0.00 O ATOM 120 CB LYS A 20 -11.800 -1.817 4.974 1.00 0.00 C ATOM 121 CG LYS A 20 -11.761 -1.529 6.478 1.00 0.00 C ATOM 122 CD LYS A 20 -12.830 -0.513 6.906 1.00 0.00 C ATOM 123 CE LYS A 20 -14.270 -0.922 6.562 1.00 0.00 C ATOM 124 NZ LYS A 20 -14.616 -2.254 7.089 1.00 0.00 N ATOM 0 H LYS A 20 -9.391 -1.297 5.059 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.753 -3.684 5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.665 -0.886 4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.782 -2.207 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.907 -2.459 7.027 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.775 -1.151 6.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.757 -0.359 7.983 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.614 0.444 6.432 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.961 -0.183 6.967 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.397 -0.918 5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.617 -2.457 6.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.020 -2.974 6.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.456 -2.273 8.116 1.00 0.00 H new ATOM 138 N GLU A 21 -11.708 -4.450 3.069 1.00 0.00 N ATOM 139 CA GLU A 21 -12.025 -5.190 1.871 1.00 0.00 C ATOM 140 C GLU A 21 -13.184 -4.556 1.100 1.00 0.00 C ATOM 141 O GLU A 21 -13.783 -3.573 1.534 1.00 0.00 O ATOM 142 CB GLU A 21 -12.397 -6.617 2.295 1.00 0.00 C ATOM 143 CG GLU A 21 -11.214 -7.402 2.874 1.00 0.00 C ATOM 144 CD GLU A 21 -10.701 -6.922 4.230 1.00 0.00 C ATOM 145 OE1 GLU A 21 -11.525 -6.415 5.021 1.00 0.00 O ATOM 146 OE2 GLU A 21 -9.486 -7.104 4.460 1.00 0.00 O ATOM 0 H GLU A 21 -12.090 -4.890 3.906 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.162 -5.187 1.205 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.194 -6.573 3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.794 -7.154 1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.506 -8.448 2.966 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.391 -7.363 2.160 1.00 0.00 H new ATOM 153 N GLY A 22 -13.502 -5.159 -0.051 1.00 0.00 N ATOM 154 CA GLY A 22 -14.634 -4.800 -0.888 1.00 0.00 C ATOM 155 C GLY A 22 -14.343 -3.665 -1.870 1.00 0.00 C ATOM 156 O GLY A 22 -15.235 -3.266 -2.615 1.00 0.00 O ATOM 0 H GLY A 22 -12.957 -5.933 -0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -14.952 -5.679 -1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.468 -4.510 -0.249 1.00 0.00 H new ATOM 160 N HIS A 23 -13.117 -3.125 -1.868 1.00 0.00 N ATOM 161 CA HIS A 23 -12.744 -1.974 -2.676 1.00 0.00 C ATOM 162 C HIS A 23 -11.225 -1.813 -2.662 1.00 0.00 C ATOM 163 O HIS A 23 -10.550 -2.440 -1.847 1.00 0.00 O ATOM 164 CB HIS A 23 -13.436 -0.721 -2.131 1.00 0.00 C ATOM 165 CG HIS A 23 -12.973 -0.341 -0.751 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.523 -0.879 0.402 1.00 0.00 N ATOM 167 CD2 HIS A 23 -11.967 0.489 -0.322 1.00 0.00 C ATOM 168 CE1 HIS A 23 -12.843 -0.370 1.443 1.00 0.00 C ATOM 169 NE2 HIS A 23 -11.885 0.483 1.067 1.00 0.00 N ATOM 0 H HIS A 23 -12.353 -3.485 -1.296 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.065 -2.122 -3.707 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.254 0.112 -2.810 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.513 -0.887 -2.113 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.328 1.067 -0.973 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.048 -0.623 2.473 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.243 1.008 1.661 1.00 0.00 H new ATOM 177 N THR A 24 -10.694 -0.966 -3.554 1.00 0.00 N ATOM 178 CA THR A 24 -9.258 -0.786 -3.736 1.00 0.00 C ATOM 179 C THR A 24 -8.772 0.616 -3.371 1.00 0.00 C ATOM 180 O THR A 24 -9.566 1.490 -3.029 1.00 0.00 O ATOM 181 CB THR A 24 -8.871 -1.172 -5.173 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.649 -0.464 -6.118 1.00 0.00 O ATOM 183 CG2 THR A 24 -9.029 -2.680 -5.385 1.00 0.00 C ATOM 0 H THR A 24 -11.259 -0.384 -4.172 1.00 0.00 H new ATOM 0 HA THR A 24 -8.750 -1.451 -3.037 1.00 0.00 H new ATOM 0 HB THR A 24 -7.825 -0.903 -5.321 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.382 -0.726 -7.024 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.751 -2.935 -6.408 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.383 -3.215 -4.689 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.066 -2.965 -5.209 1.00 0.00 H new ATOM 191 N ALA A 25 -7.443 0.800 -3.424 1.00 0.00 N ATOM 192 CA ALA A 25 -6.728 2.025 -3.091 1.00 0.00 C ATOM 193 C ALA A 25 -7.324 3.249 -3.789 1.00 0.00 C ATOM 194 O ALA A 25 -7.597 4.251 -3.133 1.00 0.00 O ATOM 195 CB ALA A 25 -5.245 1.849 -3.444 1.00 0.00 C ATOM 0 H ALA A 25 -6.812 0.054 -3.717 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.829 2.207 -2.021 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.702 2.761 -3.198 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.832 1.016 -2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.147 1.644 -4.510 1.00 0.00 H new ATOM 201 N ARG A 26 -7.541 3.154 -5.107 1.00 0.00 N ATOM 202 CA ARG A 26 -8.154 4.212 -5.900 1.00 0.00 C ATOM 203 C ARG A 26 -9.578 4.522 -5.436 1.00 0.00 C ATOM 204 O ARG A 26 -9.932 5.689 -5.289 1.00 0.00 O ATOM 205 CB ARG A 26 -8.088 3.874 -7.397 1.00 0.00 C ATOM 206 CG ARG A 26 -8.741 2.547 -7.798 1.00 0.00 C ATOM 207 CD ARG A 26 -8.671 2.376 -9.318 1.00 0.00 C ATOM 208 NE ARG A 26 -8.732 0.958 -9.689 1.00 0.00 N ATOM 209 CZ ARG A 26 -7.702 0.097 -9.651 1.00 0.00 C ATOM 210 NH1 ARG A 26 -6.465 0.507 -9.337 1.00 0.00 N ATOM 211 NH2 ARG A 26 -7.918 -1.194 -9.925 1.00 0.00 N ATOM 0 H ARG A 26 -7.291 2.329 -5.653 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.580 5.125 -5.744 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.566 4.679 -7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.042 3.852 -7.702 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.234 1.717 -7.305 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.780 2.527 -7.468 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.495 2.914 -9.787 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.747 2.815 -9.695 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.632 0.595 -10.002 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.293 1.489 -9.121 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.696 -0.163 -9.314 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.857 -1.515 -10.160 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.144 -1.857 -9.899 1.00 0.00 H new ATOM 225 N ASN A 27 -10.389 3.484 -5.189 1.00 0.00 N ATOM 226 CA ASN A 27 -11.784 3.644 -4.802 1.00 0.00 C ATOM 227 C ASN A 27 -11.927 4.305 -3.433 1.00 0.00 C ATOM 228 O ASN A 27 -12.831 5.113 -3.230 1.00 0.00 O ATOM 229 CB ASN A 27 -12.496 2.292 -4.789 1.00 0.00 C ATOM 230 CG ASN A 27 -13.981 2.483 -4.476 1.00 0.00 C ATOM 231 OD1 ASN A 27 -14.447 2.129 -3.397 1.00 0.00 O ATOM 232 ND2 ASN A 27 -14.723 3.081 -5.405 1.00 0.00 N ATOM 0 H ASN A 27 -10.089 2.511 -5.254 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.246 4.296 -5.544 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.380 1.802 -5.756 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -12.040 1.639 -4.044 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.712 3.258 -5.231 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -14.302 3.362 -6.291 1.00 0.00 H new ATOM 239 N CYS A 28 -11.047 3.910 -2.507 1.00 0.00 N ATOM 240 CA CYS A 28 -11.028 4.294 -1.106 1.00 0.00 C ATOM 241 C CYS A 28 -11.345 5.773 -0.886 1.00 0.00 C ATOM 242 O CYS A 28 -10.607 6.641 -1.350 1.00 0.00 O ATOM 243 CB CYS A 28 -9.655 3.959 -0.527 1.00 0.00 C ATOM 244 SG CYS A 28 -9.612 3.848 1.274 1.00 0.00 S ATOM 0 H CYS A 28 -10.284 3.274 -2.738 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.812 3.735 -0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.319 3.010 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.943 4.719 -0.849 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.682 2.601 1.634 1.00 0.00 H new ATOM 249 N ARG A 29 -12.428 6.050 -0.151 1.00 0.00 N ATOM 250 CA ARG A 29 -12.824 7.397 0.232 1.00 0.00 C ATOM 251 C ARG A 29 -11.983 7.829 1.439 1.00 0.00 C ATOM 252 O ARG A 29 -12.492 7.985 2.547 1.00 0.00 O ATOM 253 CB ARG A 29 -14.339 7.411 0.489 1.00 0.00 C ATOM 254 CG ARG A 29 -14.894 8.831 0.676 1.00 0.00 C ATOM 255 CD ARG A 29 -16.427 8.833 0.643 1.00 0.00 C ATOM 256 NE ARG A 29 -16.996 8.010 1.720 1.00 0.00 N ATOM 257 CZ ARG A 29 -18.287 7.656 1.821 1.00 0.00 C ATOM 258 NH1 ARG A 29 -19.187 8.073 0.918 1.00 0.00 N ATOM 259 NH2 ARG A 29 -18.683 6.875 2.837 1.00 0.00 N ATOM 0 H ARG A 29 -13.060 5.328 0.197 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.635 8.123 -0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -14.850 6.933 -0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.558 6.819 1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.547 9.238 1.626 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.509 9.482 -0.109 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.791 9.856 0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.771 8.458 -0.321 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.360 7.682 2.447 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -18.894 8.667 0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -20.165 7.796 1.007 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.005 6.553 3.528 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.663 6.603 2.919 1.00 0.00 H new ATOM 273 N ALA A 30 -10.676 7.994 1.205 1.00 0.00 N ATOM 274 CA ALA A 30 -9.674 8.362 2.193 1.00 0.00 C ATOM 275 C ALA A 30 -8.415 8.804 1.442 1.00 0.00 C ATOM 276 O ALA A 30 -8.156 8.284 0.357 1.00 0.00 O ATOM 277 CB ALA A 30 -9.347 7.151 3.077 1.00 0.00 C ATOM 0 H ALA A 30 -10.277 7.867 0.275 1.00 0.00 H new ATOM 0 HA ALA A 30 -10.044 9.167 2.827 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.596 7.432 3.815 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -10.251 6.818 3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.961 6.342 2.457 1.00 0.00 H new ATOM 283 N PRO A 31 -7.612 9.729 1.994 1.00 0.00 N ATOM 284 CA PRO A 31 -6.351 10.128 1.391 1.00 0.00 C ATOM 285 C PRO A 31 -5.399 8.930 1.375 1.00 0.00 C ATOM 286 O PRO A 31 -5.266 8.233 2.380 1.00 0.00 O ATOM 287 CB PRO A 31 -5.825 11.275 2.258 1.00 0.00 C ATOM 288 CG PRO A 31 -6.447 11.001 3.626 1.00 0.00 C ATOM 289 CD PRO A 31 -7.807 10.398 3.271 1.00 0.00 C ATOM 0 HA PRO A 31 -6.456 10.456 0.357 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.736 11.276 2.305 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.128 12.246 1.866 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.841 10.312 4.214 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.551 11.914 4.212 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.137 9.695 4.036 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.572 11.171 3.197 1.00 0.00 H new ATOM 297 N ARG A 32 -4.759 8.683 0.226 1.00 0.00 N ATOM 298 CA ARG A 32 -3.905 7.522 0.019 1.00 0.00 C ATOM 299 C ARG A 32 -2.461 7.819 0.412 1.00 0.00 C ATOM 300 O ARG A 32 -2.097 8.963 0.683 1.00 0.00 O ATOM 301 CB ARG A 32 -4.076 6.976 -1.411 1.00 0.00 C ATOM 302 CG ARG A 32 -3.716 7.932 -2.559 1.00 0.00 C ATOM 303 CD ARG A 32 -2.210 8.037 -2.806 1.00 0.00 C ATOM 304 NE ARG A 32 -1.927 8.810 -4.020 1.00 0.00 N ATOM 305 CZ ARG A 32 -0.703 8.966 -4.550 1.00 0.00 C ATOM 306 NH1 ARG A 32 0.369 8.385 -3.994 1.00 0.00 N ATOM 307 NH2 ARG A 32 -0.556 9.708 -5.652 1.00 0.00 N ATOM 0 H ARG A 32 -4.824 9.292 -0.589 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.219 6.718 0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.464 6.080 -1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.114 6.668 -1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.205 7.593 -3.472 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.111 8.923 -2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.730 8.510 -1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.783 7.038 -2.899 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.712 9.259 -4.493 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.262 7.814 -3.156 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.292 8.514 -4.409 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.369 10.149 -6.082 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.369 9.833 -6.063 1.00 0.00 H new ATOM 321 N LYS A 33 -1.633 6.771 0.432 1.00 0.00 N ATOM 322 CA LYS A 33 -0.264 6.804 0.882 1.00 0.00 C ATOM 323 C LYS A 33 0.665 7.150 -0.282 1.00 0.00 C ATOM 324 O LYS A 33 0.403 6.805 -1.435 1.00 0.00 O ATOM 325 CB LYS A 33 -0.012 5.401 1.435 1.00 0.00 C ATOM 326 CG LYS A 33 1.411 5.068 1.863 1.00 0.00 C ATOM 327 CD LYS A 33 1.818 5.820 3.131 1.00 0.00 C ATOM 328 CE LYS A 33 3.290 5.610 3.503 1.00 0.00 C ATOM 329 NZ LYS A 33 3.628 4.194 3.742 1.00 0.00 N ATOM 0 H LYS A 33 -1.923 5.844 0.120 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.075 7.564 1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.667 5.254 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.314 4.679 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.496 3.995 2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.100 5.318 1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.632 6.885 2.991 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.189 5.493 3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.920 5.998 2.703 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.519 6.188 4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.612 4.123 4.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.992 3.802 4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.519 3.657 2.858 1.00 0.00 H new ATOM 343 N LYS A 34 1.759 7.841 0.044 1.00 0.00 N ATOM 344 CA LYS A 34 2.763 8.300 -0.901 1.00 0.00 C ATOM 345 C LYS A 34 3.816 7.204 -1.043 1.00 0.00 C ATOM 346 O LYS A 34 4.052 6.703 -2.141 1.00 0.00 O ATOM 347 CB LYS A 34 3.380 9.603 -0.364 1.00 0.00 C ATOM 348 CG LYS A 34 4.468 10.169 -1.288 1.00 0.00 C ATOM 349 CD LYS A 34 5.165 11.393 -0.674 1.00 0.00 C ATOM 350 CE LYS A 34 6.148 11.003 0.440 1.00 0.00 C ATOM 351 NZ LYS A 34 6.861 12.177 0.975 1.00 0.00 N ATOM 0 H LYS A 34 1.972 8.102 1.007 1.00 0.00 H new ATOM 0 HA LYS A 34 2.331 8.502 -1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.594 10.347 -0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.806 9.419 0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.208 9.395 -1.493 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.024 10.446 -2.244 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.699 11.934 -1.455 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.414 12.073 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.606 10.508 1.246 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.870 10.284 0.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.672 11.861 1.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.199 12.766 0.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.215 12.733 1.571 1.00 0.00 H new ATOM 365 N GLY A 35 4.440 6.845 0.083 1.00 0.00 N ATOM 366 CA GLY A 35 5.539 5.904 0.153 1.00 0.00 C ATOM 367 C GLY A 35 5.112 4.451 -0.030 1.00 0.00 C ATOM 368 O GLY A 35 4.008 4.156 -0.488 1.00 0.00 O ATOM 0 H GLY A 35 4.178 7.219 0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.273 6.157 -0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.035 6.009 1.118 1.00 0.00 H new ATOM 372 N CYS A 36 6.015 3.543 0.351 1.00 0.00 N ATOM 373 CA CYS A 36 5.855 2.108 0.208 1.00 0.00 C ATOM 374 C CYS A 36 4.688 1.615 1.057 1.00 0.00 C ATOM 375 O CYS A 36 4.640 1.901 2.252 1.00 0.00 O ATOM 376 CB CYS A 36 7.159 1.442 0.635 1.00 0.00 C ATOM 377 SG CYS A 36 7.304 -0.317 0.306 1.00 0.00 S ATOM 0 H CYS A 36 6.903 3.803 0.780 1.00 0.00 H new ATOM 0 HA CYS A 36 5.633 1.854 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.982 1.952 0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.289 1.601 1.706 1.00 0.00 H new ATOM 0 HG CYS A 36 8.558 -0.630 0.162 1.00 0.00 H new ATOM 382 N TRP A 37 3.748 0.884 0.449 1.00 0.00 N ATOM 383 CA TRP A 37 2.583 0.368 1.144 1.00 0.00 C ATOM 384 C TRP A 37 3.001 -0.726 2.126 1.00 0.00 C ATOM 385 O TRP A 37 2.712 -0.626 3.316 1.00 0.00 O ATOM 386 CB TRP A 37 1.561 -0.152 0.124 1.00 0.00 C ATOM 387 CG TRP A 37 0.771 0.863 -0.654 1.00 0.00 C ATOM 388 CD1 TRP A 37 0.423 2.100 -0.232 1.00 0.00 C ATOM 389 CD2 TRP A 37 0.183 0.728 -1.985 1.00 0.00 C ATOM 390 NE1 TRP A 37 -0.395 2.706 -1.161 1.00 0.00 N ATOM 391 CE2 TRP A 37 -0.594 1.892 -2.253 1.00 0.00 C ATOM 392 CE3 TRP A 37 0.196 -0.269 -2.984 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.363 2.033 -3.416 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.489 -0.088 -4.201 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.309 1.036 -4.398 1.00 0.00 C ATOM 0 H TRP A 37 3.781 0.638 -0.540 1.00 0.00 H new ATOM 0 HA TRP A 37 2.114 1.168 1.717 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.091 -0.783 -0.590 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.855 -0.792 0.653 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.740 2.548 0.698 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -0.800 3.636 -1.053 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.740 -1.186 -2.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -1.991 2.901 -3.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.383 -0.819 -4.989 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -1.894 1.130 -5.301 1.00 0.00 H new ATOM 406 N LYS A 38 3.679 -1.764 1.624 1.00 0.00 N ATOM 407 CA LYS A 38 4.051 -2.928 2.411 1.00 0.00 C ATOM 408 C LYS A 38 5.125 -2.585 3.443 1.00 0.00 C ATOM 409 O LYS A 38 4.846 -2.611 4.641 1.00 0.00 O ATOM 410 CB LYS A 38 4.455 -4.070 1.466 1.00 0.00 C ATOM 411 CG LYS A 38 3.184 -4.695 0.881 1.00 0.00 C ATOM 412 CD LYS A 38 3.479 -5.938 0.035 1.00 0.00 C ATOM 413 CE LYS A 38 2.167 -6.500 -0.526 1.00 0.00 C ATOM 414 NZ LYS A 38 2.382 -7.770 -1.240 1.00 0.00 N ATOM 0 H LYS A 38 3.984 -1.813 0.652 1.00 0.00 H new ATOM 0 HA LYS A 38 3.194 -3.268 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.093 -3.692 0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.032 -4.821 2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.508 -4.964 1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.668 -3.956 0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.156 -5.683 -0.781 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.980 -6.693 0.641 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.459 -6.655 0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.719 -5.773 -1.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.474 -8.121 -1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.038 -7.616 -2.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.786 -8.471 -0.587 1.00 0.00 H new ATOM 428 N CYS A 39 6.349 -2.273 2.998 1.00 0.00 N ATOM 429 CA CYS A 39 7.457 -2.021 3.922 1.00 0.00 C ATOM 430 C CYS A 39 7.259 -0.735 4.742 1.00 0.00 C ATOM 431 O CYS A 39 7.770 -0.654 5.857 1.00 0.00 O ATOM 432 CB CYS A 39 8.830 -2.098 3.232 1.00 0.00 C ATOM 433 SG CYS A 39 9.711 -0.544 2.916 1.00 0.00 S ATOM 0 H CYS A 39 6.594 -2.190 2.011 1.00 0.00 H new ATOM 0 HA CYS A 39 7.448 -2.835 4.646 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.476 -2.730 3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.696 -2.606 2.277 1.00 0.00 H new ATOM 0 HG CYS A 39 9.121 0.102 1.954 1.00 0.00 H new ATOM 438 N GLY A 40 6.537 0.263 4.207 1.00 0.00 N ATOM 439 CA GLY A 40 6.185 1.480 4.930 1.00 0.00 C ATOM 440 C GLY A 40 7.034 2.677 4.514 1.00 0.00 C ATOM 441 O GLY A 40 6.502 3.768 4.308 1.00 0.00 O ATOM 0 H GLY A 40 6.181 0.240 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.133 1.708 4.758 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.304 1.310 6.000 1.00 0.00 H new ATOM 445 N LYS A 41 8.350 2.463 4.404 1.00 0.00 N ATOM 446 CA LYS A 41 9.343 3.498 4.128 1.00 0.00 C ATOM 447 C LYS A 41 9.043 4.232 2.821 1.00 0.00 C ATOM 448 O LYS A 41 8.751 3.597 1.809 1.00 0.00 O ATOM 449 CB LYS A 41 10.742 2.879 4.052 1.00 0.00 C ATOM 450 CG LYS A 41 11.216 2.286 5.383 1.00 0.00 C ATOM 451 CD LYS A 41 12.451 1.386 5.216 1.00 0.00 C ATOM 452 CE LYS A 41 13.675 2.091 4.616 1.00 0.00 C ATOM 453 NZ LYS A 41 14.145 3.206 5.458 1.00 0.00 N ATOM 0 H LYS A 41 8.762 1.536 4.508 1.00 0.00 H new ATOM 0 HA LYS A 41 9.300 4.219 4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.745 2.097 3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.452 3.641 3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.450 3.095 6.075 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.406 1.709 5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.723 0.979 6.190 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.186 0.541 4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.482 1.369 4.489 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.425 2.468 3.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.973 3.652 5.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.385 3.909 5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.409 2.845 6.397 1.00 0.00 H new ATOM 467 N GLU A 42 9.134 5.565 2.838 1.00 0.00 N ATOM 468 CA GLU A 42 8.857 6.391 1.672 1.00 0.00 C ATOM 469 C GLU A 42 10.107 6.609 0.818 1.00 0.00 C ATOM 470 O GLU A 42 11.145 5.986 1.043 1.00 0.00 O ATOM 471 CB GLU A 42 8.151 7.690 2.088 1.00 0.00 C ATOM 472 CG GLU A 42 9.018 8.637 2.923 1.00 0.00 C ATOM 473 CD GLU A 42 8.304 9.973 3.102 1.00 0.00 C ATOM 474 OE1 GLU A 42 7.217 9.965 3.718 1.00 0.00 O ATOM 475 OE2 GLU A 42 8.830 10.979 2.579 1.00 0.00 O ATOM 0 H GLU A 42 9.403 6.097 3.665 1.00 0.00 H new ATOM 0 HA GLU A 42 8.163 5.858 1.022 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.821 8.214 1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.256 7.438 2.657 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.224 8.192 3.896 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.979 8.791 2.433 1.00 0.00 H new ATOM 482 N GLY A 43 9.979 7.475 -0.193 1.00 0.00 N ATOM 483 CA GLY A 43 11.014 7.728 -1.182 1.00 0.00 C ATOM 484 C GLY A 43 11.014 6.654 -2.277 1.00 0.00 C ATOM 485 O GLY A 43 11.851 6.704 -3.175 1.00 0.00 O ATOM 0 H GLY A 43 9.134 8.027 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.858 8.709 -1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.988 7.752 -0.694 1.00 0.00 H new ATOM 489 N HIS A 44 10.085 5.689 -2.202 1.00 0.00 N ATOM 490 CA HIS A 44 9.951 4.571 -3.120 1.00 0.00 C ATOM 491 C HIS A 44 8.599 3.899 -2.855 1.00 0.00 C ATOM 492 O HIS A 44 8.103 3.939 -1.729 1.00 0.00 O ATOM 493 CB HIS A 44 11.115 3.590 -2.919 1.00 0.00 C ATOM 494 CG HIS A 44 11.126 2.926 -1.567 1.00 0.00 C ATOM 495 ND1 HIS A 44 11.769 3.471 -0.467 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.561 1.761 -1.113 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.588 2.624 0.561 1.00 0.00 C ATOM 498 NE2 HIS A 44 10.854 1.555 0.233 1.00 0.00 N ATOM 0 H HIS A 44 9.381 5.675 -1.464 1.00 0.00 H new ATOM 0 HA HIS A 44 9.986 4.911 -4.155 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.067 2.821 -3.690 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.055 4.123 -3.059 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.968 1.092 -1.719 1.00 0.00 H new ATOM 0 HE1 HIS A 44 11.993 2.789 1.548 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.575 0.774 0.827 1.00 0.00 H new ATOM 506 N GLN A 45 8.011 3.282 -3.885 1.00 0.00 N ATOM 507 CA GLN A 45 6.753 2.552 -3.796 1.00 0.00 C ATOM 508 C GLN A 45 7.024 1.093 -3.422 1.00 0.00 C ATOM 509 O GLN A 45 8.170 0.659 -3.384 1.00 0.00 O ATOM 510 CB GLN A 45 6.030 2.612 -5.149 1.00 0.00 C ATOM 511 CG GLN A 45 5.688 4.049 -5.566 1.00 0.00 C ATOM 512 CD GLN A 45 4.857 4.081 -6.847 1.00 0.00 C ATOM 513 OE1 GLN A 45 3.761 4.636 -6.865 1.00 0.00 O ATOM 514 NE2 GLN A 45 5.371 3.482 -7.922 1.00 0.00 N ATOM 0 H GLN A 45 8.410 3.279 -4.824 1.00 0.00 H new ATOM 0 HA GLN A 45 6.127 3.007 -3.028 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.657 2.154 -5.914 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.114 2.024 -5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.138 4.540 -4.763 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.608 4.614 -5.715 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.285 3.032 -7.867 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.850 3.474 -8.799 1.00 0.00 H new ATOM 523 N MET A 46 5.961 0.327 -3.157 1.00 0.00 N ATOM 524 CA MET A 46 6.026 -1.105 -2.897 1.00 0.00 C ATOM 525 C MET A 46 6.591 -1.827 -4.121 1.00 0.00 C ATOM 526 O MET A 46 7.390 -2.750 -3.978 1.00 0.00 O ATOM 527 CB MET A 46 4.651 -1.581 -2.418 1.00 0.00 C ATOM 528 CG MET A 46 4.517 -3.104 -2.332 1.00 0.00 C ATOM 529 SD MET A 46 4.165 -3.981 -3.883 1.00 0.00 S ATOM 530 CE MET A 46 2.451 -3.470 -4.177 1.00 0.00 C ATOM 0 H MET A 46 5.012 0.699 -3.118 1.00 0.00 H new ATOM 0 HA MET A 46 6.719 -1.347 -2.091 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.451 -1.152 -1.436 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.888 -1.197 -3.095 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.442 -3.504 -1.917 1.00 0.00 H new ATOM 0 HG3 MET A 46 3.723 -3.336 -1.622 1.00 0.00 H new ATOM 0 HE1 MET A 46 2.036 -4.047 -5.003 1.00 0.00 H new ATOM 0 HE2 MET A 46 1.860 -3.646 -3.278 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.425 -2.409 -4.427 1.00 0.00 H new ATOM 540 N LYS A 47 6.200 -1.371 -5.312 1.00 0.00 N ATOM 541 CA LYS A 47 6.723 -1.843 -6.588 1.00 0.00 C ATOM 542 C LYS A 47 8.252 -1.715 -6.611 1.00 0.00 C ATOM 543 O LYS A 47 8.960 -2.679 -6.894 1.00 0.00 O ATOM 544 CB LYS A 47 6.138 -0.990 -7.722 1.00 0.00 C ATOM 545 CG LYS A 47 4.646 -1.233 -7.959 1.00 0.00 C ATOM 546 CD LYS A 47 4.411 -2.503 -8.781 1.00 0.00 C ATOM 547 CE LYS A 47 2.922 -2.644 -9.095 1.00 0.00 C ATOM 548 NZ LYS A 47 2.654 -3.838 -9.914 1.00 0.00 N ATOM 0 H LYS A 47 5.492 -0.644 -5.415 1.00 0.00 H new ATOM 0 HA LYS A 47 6.445 -2.889 -6.720 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.295 0.064 -7.492 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.683 -1.199 -8.642 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.133 -1.318 -7.001 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.214 -0.377 -8.477 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.985 -2.460 -9.706 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.760 -3.375 -8.229 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.357 -2.705 -8.165 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.574 -1.755 -9.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.635 -3.904 -10.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.174 -3.767 -10.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.964 -4.688 -9.401 1.00 0.00 H new ATOM 562 N ASP A 48 8.740 -0.505 -6.316 1.00 0.00 N ATOM 563 CA ASP A 48 10.142 -0.116 -6.377 1.00 0.00 C ATOM 564 C ASP A 48 10.995 -0.830 -5.327 1.00 0.00 C ATOM 565 O ASP A 48 12.119 -1.235 -5.614 1.00 0.00 O ATOM 566 CB ASP A 48 10.234 1.394 -6.131 1.00 0.00 C ATOM 567 CG ASP A 48 9.389 2.240 -7.080 1.00 0.00 C ATOM 568 OD1 ASP A 48 9.206 1.815 -8.241 1.00 0.00 O ATOM 569 OD2 ASP A 48 8.926 3.303 -6.611 1.00 0.00 O ATOM 0 H ASP A 48 8.136 0.260 -6.015 1.00 0.00 H new ATOM 0 HA ASP A 48 10.523 -0.394 -7.360 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.926 1.602 -5.106 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.276 1.701 -6.220 1.00 0.00 H new ATOM 574 N CYS A 49 10.448 -0.919 -4.108 1.00 0.00 N ATOM 575 CA CYS A 49 11.035 -1.437 -2.877 1.00 0.00 C ATOM 576 C CYS A 49 12.081 -2.534 -3.075 1.00 0.00 C ATOM 577 O CYS A 49 11.878 -3.468 -3.847 1.00 0.00 O ATOM 578 CB CYS A 49 9.910 -1.938 -1.969 1.00 0.00 C ATOM 579 SG CYS A 49 10.366 -2.232 -0.248 1.00 0.00 S ATOM 0 H CYS A 49 9.493 -0.598 -3.950 1.00 0.00 H new ATOM 0 HA CYS A 49 11.579 -0.609 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.099 -1.211 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.518 -2.866 -2.385 1.00 0.00 H new ATOM 0 HG CYS A 49 9.495 -3.025 0.302 1.00 0.00 H new ATOM 584 N THR A 50 13.192 -2.411 -2.344 1.00 0.00 N ATOM 585 CA THR A 50 14.320 -3.334 -2.349 1.00 0.00 C ATOM 586 C THR A 50 14.473 -4.049 -0.999 1.00 0.00 C ATOM 587 O THR A 50 15.365 -4.882 -0.854 1.00 0.00 O ATOM 588 CB THR A 50 15.591 -2.540 -2.678 1.00 0.00 C ATOM 589 OG1 THR A 50 15.766 -1.507 -1.729 1.00 0.00 O ATOM 590 CG2 THR A 50 15.496 -1.923 -4.075 1.00 0.00 C ATOM 0 H THR A 50 13.332 -1.628 -1.705 1.00 0.00 H new ATOM 0 HA THR A 50 14.147 -4.104 -3.100 1.00 0.00 H new ATOM 0 HB THR A 50 16.440 -3.223 -2.648 1.00 0.00 H new ATOM 0 HG1 THR A 50 16.579 -1.003 -1.941 1.00 0.00 H new ATOM 0 HG21 THR A 50 16.407 -1.364 -4.289 1.00 0.00 H new ATOM 0 HG22 THR A 50 15.374 -2.714 -4.815 1.00 0.00 H new ATOM 0 HG23 THR A 50 14.639 -1.250 -4.118 1.00 0.00 H new ATOM 598 N GLU A 51 13.619 -3.719 -0.021 1.00 0.00 N ATOM 599 CA GLU A 51 13.680 -4.212 1.345 1.00 0.00 C ATOM 600 C GLU A 51 13.236 -5.684 1.390 1.00 0.00 C ATOM 601 O GLU A 51 14.019 -6.568 1.047 1.00 0.00 O ATOM 602 CB GLU A 51 12.849 -3.289 2.252 1.00 0.00 C ATOM 603 CG GLU A 51 13.295 -1.820 2.208 1.00 0.00 C ATOM 604 CD GLU A 51 14.624 -1.589 2.918 1.00 0.00 C ATOM 605 OE1 GLU A 51 14.571 -1.332 4.141 1.00 0.00 O ATOM 606 OE2 GLU A 51 15.660 -1.654 2.225 1.00 0.00 O ATOM 0 H GLU A 51 12.841 -3.077 -0.174 1.00 0.00 H new ATOM 0 HA GLU A 51 14.703 -4.191 1.722 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.801 -3.351 1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.913 -3.649 3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 51 13.382 -1.502 1.169 1.00 0.00 H new ATOM 0 HG3 GLU A 51 12.528 -1.197 2.669 1.00 0.00 H new