USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 280 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 148:sc= -0.337 USER MOD Set 1.2: A 39 CYS SG : rot -76:sc= 0.315 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -1.77 K(o=-0.78,f=-4.6) USER MOD Set 1.4: A 49 CYS SG : rot 110:sc= 1.01 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.0703 USER MOD Set 2.2: A 27 ASN : amide:sc=-0.00211 K(o=0.068,f=-0.57) USER MOD Set 3.1: A 15 CYS SG : rot 173:sc= -1.03 USER MOD Set 3.2: A 17 ASN :FLIP amide:sc= -4.14! F(o=-4.7,f=-4!) USER MOD Set 3.3: A 18 CYS SG : rot -107:sc= 0.0111 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -0.304 K(o=-4,f=-7.6) USER MOD Set 3.5: A 28 CYS SG : rot -140:sc= 1.49 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= 0.74 (180deg=0.577) USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= -0.0364 (180deg=-0.224) USER MOD Single : A 33 LYS NZ :NH3+ 169:sc= 0.226 (180deg=0.00609) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -173:sc=-0.00767 (180deg=-0.0907) USER MOD Single : A 41 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00821) USER MOD Single : A 45 GLN : amide:sc= 0.346 K(o=0.35,f=-4.4!) USER MOD Single : A 46 MET CE :methyl -177:sc= 0 (180deg=-0.0167) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 99.675 141.111 107.403 1.00 0.00 N ATOM 18 CA VAL A 13 101.080 141.236 107.003 1.00 0.00 C ATOM 19 C VAL A 13 101.497 140.043 106.155 1.00 0.00 C ATOM 20 O VAL A 13 101.182 138.911 106.501 1.00 0.00 O ATOM 21 CB VAL A 13 102.032 141.338 108.228 1.00 0.00 C ATOM 22 CG1 VAL A 13 101.554 140.505 109.422 1.00 0.00 C ATOM 23 CG2 VAL A 13 103.481 140.868 107.946 1.00 0.00 C ATOM 0 HA VAL A 13 101.162 142.157 106.426 1.00 0.00 H new ATOM 0 HB VAL A 13 102.019 142.405 108.451 1.00 0.00 H new ATOM 0 HG11 VAL A 13 102.258 140.615 110.247 1.00 0.00 H new ATOM 0 HG12 VAL A 13 100.569 140.851 109.736 1.00 0.00 H new ATOM 0 HG13 VAL A 13 101.495 139.456 109.133 1.00 0.00 H new ATOM 0 HG21 VAL A 13 104.080 140.971 108.851 1.00 0.00 H new ATOM 0 HG22 VAL A 13 103.471 139.823 107.635 1.00 0.00 H new ATOM 0 HG23 VAL A 13 103.914 141.478 107.153 1.00 0.00 H new ATOM 33 N LYS A 14 102.202 140.309 105.055 1.00 0.00 N ATOM 34 CA LYS A 14 102.864 139.279 104.285 1.00 0.00 C ATOM 35 C LYS A 14 104.163 139.829 103.745 1.00 0.00 C ATOM 36 O LYS A 14 104.491 141.010 103.865 1.00 0.00 O ATOM 37 CB LYS A 14 101.997 138.626 103.190 1.00 0.00 C ATOM 38 CG LYS A 14 101.955 139.329 101.835 1.00 0.00 C ATOM 39 CD LYS A 14 100.529 139.614 101.338 1.00 0.00 C ATOM 40 CE LYS A 14 99.695 138.355 101.059 1.00 0.00 C ATOM 41 NZ LYS A 14 100.303 137.489 100.032 1.00 0.00 N ATOM 0 H LYS A 14 102.325 141.250 104.680 1.00 0.00 H new ATOM 0 HA LYS A 14 103.067 138.451 104.964 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.356 137.609 103.034 1.00 0.00 H new ATOM 0 HB3 LYS A 14 100.976 138.550 103.565 1.00 0.00 H new ATOM 0 HG2 LYS A 14 102.502 140.269 101.905 1.00 0.00 H new ATOM 0 HG3 LYS A 14 102.472 138.714 101.099 1.00 0.00 H new ATOM 0 HD2 LYS A 14 100.012 140.221 102.081 1.00 0.00 H new ATOM 0 HD3 LYS A 14 100.586 140.208 100.426 1.00 0.00 H new ATOM 0 HE2 LYS A 14 99.578 137.789 101.983 1.00 0.00 H new ATOM 0 HE3 LYS A 14 98.696 138.649 100.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 99.590 136.822 99.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 100.655 138.075 99.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 101.094 136.958 100.449 1.00 0.00 H new ATOM 55 N CYS A 15 104.889 138.896 103.162 1.00 0.00 N ATOM 56 CA CYS A 15 106.237 139.062 102.694 1.00 0.00 C ATOM 57 C CYS A 15 106.208 139.581 101.246 1.00 0.00 C ATOM 58 O CYS A 15 105.143 139.843 100.687 1.00 0.00 O ATOM 59 CB CYS A 15 106.879 137.697 102.978 1.00 0.00 C ATOM 60 SG CYS A 15 108.536 137.350 102.389 1.00 0.00 S ATOM 0 H CYS A 15 104.529 137.956 102.997 1.00 0.00 H new ATOM 0 HA CYS A 15 106.849 139.820 103.183 1.00 0.00 H new ATOM 0 HB2 CYS A 15 106.883 137.559 104.059 1.00 0.00 H new ATOM 0 HB3 CYS A 15 106.220 136.935 102.562 1.00 0.00 H new ATOM 0 HG CYS A 15 108.934 136.206 102.862 1.00 0.00 H new ATOM 65 N PHE A 16 107.384 139.784 100.655 1.00 0.00 N ATOM 66 CA PHE A 16 107.557 140.208 99.265 1.00 0.00 C ATOM 67 C PHE A 16 108.492 139.228 98.563 1.00 0.00 C ATOM 68 O PHE A 16 108.182 138.714 97.491 1.00 0.00 O ATOM 69 CB PHE A 16 108.085 141.645 99.231 1.00 0.00 C ATOM 70 CG PHE A 16 107.218 142.605 100.023 1.00 0.00 C ATOM 71 CD1 PHE A 16 105.969 143.004 99.513 1.00 0.00 C ATOM 72 CD2 PHE A 16 107.630 143.054 101.293 1.00 0.00 C ATOM 73 CE1 PHE A 16 105.114 143.805 100.290 1.00 0.00 C ATOM 74 CE2 PHE A 16 106.773 143.851 102.071 1.00 0.00 C ATOM 75 CZ PHE A 16 105.512 144.221 101.572 1.00 0.00 C ATOM 0 H PHE A 16 108.270 139.654 101.144 1.00 0.00 H new ATOM 0 HA PHE A 16 106.605 140.201 98.735 1.00 0.00 H new ATOM 0 HB2 PHE A 16 109.099 141.665 99.629 1.00 0.00 H new ATOM 0 HB3 PHE A 16 108.142 141.983 98.196 1.00 0.00 H new ATOM 0 HD1 PHE A 16 105.667 142.695 98.523 1.00 0.00 H new ATOM 0 HD2 PHE A 16 108.606 142.785 101.669 1.00 0.00 H new ATOM 0 HE1 PHE A 16 104.151 144.101 99.901 1.00 0.00 H new ATOM 0 HE2 PHE A 16 107.083 144.179 103.052 1.00 0.00 H new ATOM 0 HZ PHE A 16 104.849 144.825 102.174 1.00 0.00 H new ATOM 85 N ASN A 17 109.614 138.947 99.227 1.00 0.00 N ATOM 86 CA ASN A 17 110.599 137.915 98.944 1.00 0.00 C ATOM 87 C ASN A 17 109.910 136.610 98.499 1.00 0.00 C ATOM 88 O ASN A 17 110.316 136.007 97.509 1.00 0.00 O ATOM 89 CB ASN A 17 111.419 137.796 100.243 1.00 0.00 C ATOM 90 CG ASN A 17 112.428 136.669 100.319 1.00 0.00 C ATOM 91 OD1 ASN A 17 111.918 135.448 100.380 1.00 0.00 O flip ATOM 92 ND2 ASN A 17 113.630 136.890 100.418 1.00 0.00 N flip ATOM 0 H ASN A 17 109.875 139.489 100.051 1.00 0.00 H new ATOM 0 HA ASN A 17 111.259 138.154 98.110 1.00 0.00 H new ATOM 0 HB2 ASN A 17 111.949 138.736 100.396 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.723 137.684 101.074 1.00 0.00 H new ATOM 0 HD21 ASN A 17 113.979 137.847 100.365 1.00 0.00 H new ATOM 0 HD22 ASN A 17 114.281 136.117 100.553 1.00 0.00 H new ATOM 99 N CYS A 18 108.857 136.207 99.225 1.00 0.00 N ATOM 100 CA CYS A 18 107.986 135.065 98.939 1.00 0.00 C ATOM 101 C CYS A 18 106.483 135.435 98.982 1.00 0.00 C ATOM 102 O CYS A 18 105.712 134.908 98.185 1.00 0.00 O ATOM 103 CB CYS A 18 108.311 133.878 99.854 1.00 0.00 C ATOM 104 SG CYS A 18 107.610 133.879 101.522 1.00 0.00 S ATOM 0 H CYS A 18 108.578 136.699 100.074 1.00 0.00 H new ATOM 0 HA CYS A 18 108.191 134.759 97.913 1.00 0.00 H new ATOM 0 HB2 CYS A 18 107.980 132.969 99.353 1.00 0.00 H new ATOM 0 HB3 CYS A 18 109.395 133.814 99.947 1.00 0.00 H new ATOM 0 HG CYS A 18 108.549 134.122 102.387 1.00 0.00 H new ATOM 109 N GLY A 19 106.054 136.320 99.901 1.00 0.00 N ATOM 110 CA GLY A 19 104.668 136.779 100.044 1.00 0.00 C ATOM 111 C GLY A 19 103.695 135.807 100.683 1.00 0.00 C ATOM 112 O GLY A 19 102.549 135.710 100.247 1.00 0.00 O ATOM 0 H GLY A 19 106.683 136.745 100.582 1.00 0.00 H new ATOM 0 HA2 GLY A 19 104.671 137.695 100.634 1.00 0.00 H new ATOM 0 HA3 GLY A 19 104.291 137.038 99.055 1.00 0.00 H new ATOM 116 N LYS A 20 104.143 135.155 101.756 1.00 0.00 N ATOM 117 CA LYS A 20 103.272 134.392 102.634 1.00 0.00 C ATOM 118 C LYS A 20 103.146 135.249 103.867 1.00 0.00 C ATOM 119 O LYS A 20 104.045 136.012 104.230 1.00 0.00 O ATOM 120 CB LYS A 20 103.769 133.018 103.072 1.00 0.00 C ATOM 121 CG LYS A 20 104.319 132.268 101.889 1.00 0.00 C ATOM 122 CD LYS A 20 104.957 130.929 102.279 1.00 0.00 C ATOM 123 CE LYS A 20 103.944 129.894 102.785 1.00 0.00 C ATOM 124 NZ LYS A 20 102.903 129.593 101.785 1.00 0.00 N ATOM 0 H LYS A 20 105.124 135.144 102.037 1.00 0.00 H new ATOM 0 HA LYS A 20 102.353 134.181 102.087 1.00 0.00 H new ATOM 0 HB2 LYS A 20 104.540 133.127 103.834 1.00 0.00 H new ATOM 0 HB3 LYS A 20 102.953 132.454 103.523 1.00 0.00 H new ATOM 0 HG2 LYS A 20 103.517 132.088 101.173 1.00 0.00 H new ATOM 0 HG3 LYS A 20 105.062 132.887 101.386 1.00 0.00 H new ATOM 0 HD2 LYS A 20 105.482 130.520 101.416 1.00 0.00 H new ATOM 0 HD3 LYS A 20 105.704 131.103 103.053 1.00 0.00 H new ATOM 0 HE2 LYS A 20 104.468 128.975 103.048 1.00 0.00 H new ATOM 0 HE3 LYS A 20 103.473 130.265 103.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 102.367 128.753 102.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 102.257 130.404 101.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 103.349 129.409 100.864 1.00 0.00 H new ATOM 138 N GLU A 21 101.985 135.113 104.475 1.00 0.00 N ATOM 139 CA GLU A 21 101.572 135.986 105.539 1.00 0.00 C ATOM 140 C GLU A 21 102.350 135.708 106.825 1.00 0.00 C ATOM 141 O GLU A 21 103.086 134.728 106.951 1.00 0.00 O ATOM 142 CB GLU A 21 100.068 135.874 105.768 1.00 0.00 C ATOM 143 CG GLU A 21 99.287 136.418 104.578 1.00 0.00 C ATOM 144 CD GLU A 21 97.784 136.263 104.761 1.00 0.00 C ATOM 145 OE1 GLU A 21 97.301 135.127 104.571 1.00 0.00 O ATOM 146 OE2 GLU A 21 97.145 137.286 105.098 1.00 0.00 O ATOM 0 H GLU A 21 101.305 134.390 104.240 1.00 0.00 H new ATOM 0 HA GLU A 21 101.797 137.010 105.241 1.00 0.00 H new ATOM 0 HB2 GLU A 21 99.800 134.831 105.936 1.00 0.00 H new ATOM 0 HB3 GLU A 21 99.793 136.423 106.669 1.00 0.00 H new ATOM 0 HG2 GLU A 21 99.528 137.472 104.438 1.00 0.00 H new ATOM 0 HG3 GLU A 21 99.597 135.897 103.672 1.00 0.00 H new ATOM 153 N GLY A 22 102.160 136.618 107.776 1.00 0.00 N ATOM 154 CA GLY A 22 102.683 136.574 109.128 1.00 0.00 C ATOM 155 C GLY A 22 104.182 136.830 109.186 1.00 0.00 C ATOM 156 O GLY A 22 104.799 136.586 110.221 1.00 0.00 O ATOM 0 H GLY A 22 101.602 137.455 107.608 1.00 0.00 H new ATOM 0 HA2 GLY A 22 102.168 137.317 109.737 1.00 0.00 H new ATOM 0 HA3 GLY A 22 102.468 135.599 109.565 1.00 0.00 H new ATOM 160 N HIS A 23 104.764 137.334 108.092 1.00 0.00 N ATOM 161 CA HIS A 23 106.157 137.743 108.074 1.00 0.00 C ATOM 162 C HIS A 23 106.457 138.670 106.915 1.00 0.00 C ATOM 163 O HIS A 23 105.654 138.805 105.998 1.00 0.00 O ATOM 164 CB HIS A 23 107.101 136.534 108.112 1.00 0.00 C ATOM 165 CG HIS A 23 107.237 135.731 106.854 1.00 0.00 C ATOM 166 ND1 HIS A 23 106.265 134.912 106.321 1.00 0.00 N ATOM 167 CD2 HIS A 23 108.187 135.790 105.879 1.00 0.00 C ATOM 168 CE1 HIS A 23 106.745 134.480 105.145 1.00 0.00 C ATOM 169 NE2 HIS A 23 107.882 135.057 104.738 1.00 0.00 N ATOM 0 H HIS A 23 104.279 137.466 107.204 1.00 0.00 H new ATOM 0 HA HIS A 23 106.339 138.315 108.984 1.00 0.00 H new ATOM 0 HB2 HIS A 23 108.092 136.888 108.395 1.00 0.00 H new ATOM 0 HB3 HIS A 23 106.763 135.866 108.904 1.00 0.00 H new ATOM 0 HD1 HIS A 23 105.363 134.681 106.737 1.00 0.00 H new ATOM 0 HD2 HIS A 23 109.100 136.358 105.984 1.00 0.00 H new ATOM 0 HE1 HIS A 23 106.247 133.717 104.565 1.00 0.00 H new ATOM 177 N THR A 24 107.629 139.289 106.985 1.00 0.00 N ATOM 178 CA THR A 24 108.145 140.227 106.000 1.00 0.00 C ATOM 179 C THR A 24 109.302 139.621 105.216 1.00 0.00 C ATOM 180 O THR A 24 109.872 138.605 105.602 1.00 0.00 O ATOM 181 CB THR A 24 108.655 141.487 106.713 1.00 0.00 C ATOM 182 OG1 THR A 24 109.720 141.140 107.574 1.00 0.00 O ATOM 183 CG2 THR A 24 107.555 142.175 107.516 1.00 0.00 C ATOM 0 H THR A 24 108.272 139.144 107.763 1.00 0.00 H new ATOM 0 HA THR A 24 107.336 140.470 105.312 1.00 0.00 H new ATOM 0 HB THR A 24 108.995 142.187 105.950 1.00 0.00 H new ATOM 0 HG1 THR A 24 110.048 141.944 108.029 1.00 0.00 H new ATOM 0 HG21 THR A 24 107.961 143.061 108.004 1.00 0.00 H new ATOM 0 HG22 THR A 24 106.745 142.467 106.848 1.00 0.00 H new ATOM 0 HG23 THR A 24 107.172 141.489 108.271 1.00 0.00 H new ATOM 191 N ALA A 25 109.693 140.312 104.142 1.00 0.00 N ATOM 192 CA ALA A 25 110.903 140.022 103.389 1.00 0.00 C ATOM 193 C ALA A 25 112.156 140.079 104.269 1.00 0.00 C ATOM 194 O ALA A 25 113.146 139.426 103.947 1.00 0.00 O ATOM 195 CB ALA A 25 111.019 141.007 102.225 1.00 0.00 C ATOM 0 H ALA A 25 109.164 141.101 103.770 1.00 0.00 H new ATOM 0 HA ALA A 25 110.832 139.004 103.006 1.00 0.00 H new ATOM 0 HB1 ALA A 25 111.925 140.794 101.657 1.00 0.00 H new ATOM 0 HB2 ALA A 25 110.150 140.905 101.574 1.00 0.00 H new ATOM 0 HB3 ALA A 25 111.065 142.025 102.613 1.00 0.00 H new ATOM 201 N ARG A 26 112.118 140.841 105.372 1.00 0.00 N ATOM 202 CA ARG A 26 113.238 140.931 106.301 1.00 0.00 C ATOM 203 C ARG A 26 113.375 139.617 107.067 1.00 0.00 C ATOM 204 O ARG A 26 114.466 139.066 107.189 1.00 0.00 O ATOM 205 CB ARG A 26 113.016 142.085 107.290 1.00 0.00 C ATOM 206 CG ARG A 26 112.674 143.420 106.621 1.00 0.00 C ATOM 207 CD ARG A 26 113.872 144.011 105.870 1.00 0.00 C ATOM 208 NE ARG A 26 113.518 145.272 105.205 1.00 0.00 N ATOM 209 CZ ARG A 26 112.920 145.378 104.005 1.00 0.00 C ATOM 210 NH1 ARG A 26 112.567 144.286 103.313 1.00 0.00 N ATOM 211 NH2 ARG A 26 112.674 146.592 103.495 1.00 0.00 N ATOM 0 H ARG A 26 111.312 141.407 105.638 1.00 0.00 H new ATOM 0 HA ARG A 26 114.151 141.121 105.737 1.00 0.00 H new ATOM 0 HB2 ARG A 26 112.210 141.815 107.973 1.00 0.00 H new ATOM 0 HB3 ARG A 26 113.915 142.212 107.893 1.00 0.00 H new ATOM 0 HG2 ARG A 26 111.846 143.276 105.926 1.00 0.00 H new ATOM 0 HG3 ARG A 26 112.335 144.128 107.377 1.00 0.00 H new ATOM 0 HD2 ARG A 26 114.692 144.183 106.567 1.00 0.00 H new ATOM 0 HD3 ARG A 26 114.229 143.295 105.130 1.00 0.00 H new ATOM 0 HE ARG A 26 113.744 146.138 105.693 1.00 0.00 H new ATOM 0 HH11 ARG A 26 112.751 143.358 103.695 1.00 0.00 H new ATOM 0 HH12 ARG A 26 112.114 144.382 102.404 1.00 0.00 H new ATOM 0 HH21 ARG A 26 112.940 147.428 104.016 1.00 0.00 H new ATOM 0 HH22 ARG A 26 112.221 146.681 102.586 1.00 0.00 H new ATOM 225 N ASN A 27 112.243 139.137 107.588 1.00 0.00 N ATOM 226 CA ASN A 27 112.157 137.955 108.435 1.00 0.00 C ATOM 227 C ASN A 27 112.372 136.672 107.627 1.00 0.00 C ATOM 228 O ASN A 27 112.903 135.691 108.144 1.00 0.00 O ATOM 229 CB ASN A 27 110.772 137.915 109.091 1.00 0.00 C ATOM 230 CG ASN A 27 110.449 139.133 109.957 1.00 0.00 C ATOM 231 OD1 ASN A 27 111.308 139.965 110.239 1.00 0.00 O ATOM 232 ND2 ASN A 27 109.187 139.245 110.376 1.00 0.00 N ATOM 0 H ASN A 27 111.337 139.576 107.425 1.00 0.00 H new ATOM 0 HA ASN A 27 112.939 138.013 109.192 1.00 0.00 H new ATOM 0 HB2 ASN A 27 110.016 137.828 108.311 1.00 0.00 H new ATOM 0 HB3 ASN A 27 110.700 137.018 109.706 1.00 0.00 H new ATOM 0 HD21 ASN A 27 108.909 140.041 110.950 1.00 0.00 H new ATOM 0 HD22 ASN A 27 108.500 138.535 110.122 1.00 0.00 H new ATOM 239 N CYS A 28 111.910 136.677 106.372 1.00 0.00 N ATOM 240 CA CYS A 28 111.850 135.522 105.493 1.00 0.00 C ATOM 241 C CYS A 28 113.199 134.831 105.304 1.00 0.00 C ATOM 242 O CYS A 28 114.237 135.477 105.167 1.00 0.00 O ATOM 243 CB CYS A 28 111.305 135.956 104.137 1.00 0.00 C ATOM 244 SG CYS A 28 110.815 134.601 103.067 1.00 0.00 S ATOM 0 H CYS A 28 111.555 137.525 105.930 1.00 0.00 H new ATOM 0 HA CYS A 28 111.192 134.794 105.967 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.445 136.607 104.296 1.00 0.00 H new ATOM 0 HB3 CYS A 28 112.064 136.550 103.627 1.00 0.00 H new ATOM 0 HG CYS A 28 111.172 134.862 101.845 1.00 0.00 H new ATOM 249 N ARG A 29 113.134 133.498 105.243 1.00 0.00 N ATOM 250 CA ARG A 29 114.232 132.599 104.911 1.00 0.00 C ATOM 251 C ARG A 29 113.759 131.536 103.912 1.00 0.00 C ATOM 252 O ARG A 29 114.073 130.354 104.040 1.00 0.00 O ATOM 253 CB ARG A 29 114.869 132.026 106.174 1.00 0.00 C ATOM 254 CG ARG A 29 113.784 131.396 107.034 1.00 0.00 C ATOM 255 CD ARG A 29 114.353 130.625 108.231 1.00 0.00 C ATOM 256 NE ARG A 29 115.249 129.536 107.812 1.00 0.00 N ATOM 257 CZ ARG A 29 114.866 128.386 107.230 1.00 0.00 C ATOM 258 NH1 ARG A 29 113.570 128.117 107.019 1.00 0.00 N ATOM 259 NH2 ARG A 29 115.795 127.495 106.857 1.00 0.00 N ATOM 0 H ARG A 29 112.267 132.995 105.435 1.00 0.00 H new ATOM 0 HA ARG A 29 115.026 133.156 104.413 1.00 0.00 H new ATOM 0 HB2 ARG A 29 115.621 131.282 105.912 1.00 0.00 H new ATOM 0 HB3 ARG A 29 115.379 132.813 106.729 1.00 0.00 H new ATOM 0 HG2 ARG A 29 113.113 132.176 107.395 1.00 0.00 H new ATOM 0 HG3 ARG A 29 113.187 130.720 106.422 1.00 0.00 H new ATOM 0 HD2 ARG A 29 114.897 131.312 108.879 1.00 0.00 H new ATOM 0 HD3 ARG A 29 113.533 130.213 108.819 1.00 0.00 H new ATOM 0 HE ARG A 29 116.247 129.664 107.977 1.00 0.00 H new ATOM 0 HH11 ARG A 29 112.857 128.790 107.301 1.00 0.00 H new ATOM 0 HH12 ARG A 29 113.297 127.240 106.576 1.00 0.00 H new ATOM 0 HH21 ARG A 29 116.783 127.692 107.015 1.00 0.00 H new ATOM 0 HH22 ARG A 29 115.514 126.620 106.415 1.00 0.00 H new ATOM 273 N ALA A 30 113.004 131.997 102.909 1.00 0.00 N ATOM 274 CA ALA A 30 112.468 131.205 101.801 1.00 0.00 C ATOM 275 C ALA A 30 112.989 131.687 100.441 1.00 0.00 C ATOM 276 O ALA A 30 112.311 131.448 99.445 1.00 0.00 O ATOM 277 CB ALA A 30 110.932 131.298 101.798 1.00 0.00 C ATOM 0 H ALA A 30 112.738 132.980 102.846 1.00 0.00 H new ATOM 0 HA ALA A 30 112.796 130.176 101.949 1.00 0.00 H new ATOM 0 HB1 ALA A 30 110.533 130.708 100.973 1.00 0.00 H new ATOM 0 HB2 ALA A 30 110.542 130.913 102.740 1.00 0.00 H new ATOM 0 HB3 ALA A 30 110.631 132.339 101.679 1.00 0.00 H new ATOM 283 N PRO A 31 114.190 132.296 100.397 1.00 0.00 N ATOM 284 CA PRO A 31 114.782 133.016 99.273 1.00 0.00 C ATOM 285 C PRO A 31 113.851 133.783 98.326 1.00 0.00 C ATOM 286 O PRO A 31 112.632 133.766 98.455 1.00 0.00 O ATOM 287 CB PRO A 31 115.735 132.010 98.650 1.00 0.00 C ATOM 288 CG PRO A 31 116.376 131.450 99.930 1.00 0.00 C ATOM 289 CD PRO A 31 115.308 131.614 101.028 1.00 0.00 C ATOM 0 HA PRO A 31 115.305 133.906 99.623 1.00 0.00 H new ATOM 0 HB2 PRO A 31 115.218 131.245 98.070 1.00 0.00 H new ATOM 0 HB3 PRO A 31 116.462 132.476 97.986 1.00 0.00 H new ATOM 0 HG2 PRO A 31 116.653 130.403 99.805 1.00 0.00 H new ATOM 0 HG3 PRO A 31 117.287 131.993 100.183 1.00 0.00 H new ATOM 0 HD2 PRO A 31 115.002 130.645 101.423 1.00 0.00 H new ATOM 0 HD3 PRO A 31 115.696 132.192 101.867 1.00 0.00 H new ATOM 297 N ARG A 32 114.418 134.491 97.347 1.00 0.00 N ATOM 298 CA ARG A 32 113.616 135.418 96.570 1.00 0.00 C ATOM 299 C ARG A 32 112.996 134.670 95.396 1.00 0.00 C ATOM 300 O ARG A 32 113.469 133.611 94.982 1.00 0.00 O ATOM 301 CB ARG A 32 114.470 136.548 95.980 1.00 0.00 C ATOM 302 CG ARG A 32 115.114 137.522 96.974 1.00 0.00 C ATOM 303 CD ARG A 32 116.365 136.989 97.686 1.00 0.00 C ATOM 304 NE ARG A 32 116.033 136.474 99.018 1.00 0.00 N ATOM 305 CZ ARG A 32 116.905 136.185 99.995 1.00 0.00 C ATOM 306 NH1 ARG A 32 118.225 136.182 99.760 1.00 0.00 N ATOM 307 NH2 ARG A 32 116.437 135.901 101.218 1.00 0.00 N ATOM 0 H ARG A 32 115.402 134.439 97.084 1.00 0.00 H new ATOM 0 HA ARG A 32 112.862 135.840 97.235 1.00 0.00 H new ATOM 0 HB2 ARG A 32 115.264 136.098 95.384 1.00 0.00 H new ATOM 0 HB3 ARG A 32 113.846 137.124 95.297 1.00 0.00 H new ATOM 0 HG2 ARG A 32 115.378 138.437 96.444 1.00 0.00 H new ATOM 0 HG3 ARG A 32 114.373 137.792 97.727 1.00 0.00 H new ATOM 0 HD2 ARG A 32 116.818 136.198 97.089 1.00 0.00 H new ATOM 0 HD3 ARG A 32 117.104 137.785 97.774 1.00 0.00 H new ATOM 0 HE ARG A 32 115.045 136.321 99.221 1.00 0.00 H new ATOM 0 HH11 ARG A 32 118.578 136.401 98.828 1.00 0.00 H new ATOM 0 HH12 ARG A 32 118.877 135.960 100.513 1.00 0.00 H new ATOM 0 HH21 ARG A 32 115.432 135.907 101.394 1.00 0.00 H new ATOM 0 HH22 ARG A 32 117.085 135.679 101.973 1.00 0.00 H new ATOM 321 N LYS A 33 111.906 135.242 94.890 1.00 0.00 N ATOM 322 CA LYS A 33 111.055 134.621 93.894 1.00 0.00 C ATOM 323 C LYS A 33 111.515 134.966 92.477 1.00 0.00 C ATOM 324 O LYS A 33 112.289 135.900 92.268 1.00 0.00 O ATOM 325 CB LYS A 33 109.574 134.908 94.186 1.00 0.00 C ATOM 326 CG LYS A 33 109.085 136.355 94.058 1.00 0.00 C ATOM 327 CD LYS A 33 107.585 136.354 94.408 1.00 0.00 C ATOM 328 CE LYS A 33 106.866 137.660 94.061 1.00 0.00 C ATOM 329 NZ LYS A 33 107.322 138.785 94.894 1.00 0.00 N ATOM 0 H LYS A 33 111.588 136.170 95.171 1.00 0.00 H new ATOM 0 HA LYS A 33 111.153 133.537 93.958 1.00 0.00 H new ATOM 0 HB2 LYS A 33 108.975 134.292 93.515 1.00 0.00 H new ATOM 0 HB3 LYS A 33 109.362 134.572 95.201 1.00 0.00 H new ATOM 0 HG2 LYS A 33 109.638 137.010 94.731 1.00 0.00 H new ATOM 0 HG3 LYS A 33 109.245 136.729 93.047 1.00 0.00 H new ATOM 0 HD2 LYS A 33 107.100 135.532 93.881 1.00 0.00 H new ATOM 0 HD3 LYS A 33 107.471 136.160 95.475 1.00 0.00 H new ATOM 0 HE2 LYS A 33 107.034 137.897 93.010 1.00 0.00 H new ATOM 0 HE3 LYS A 33 105.792 137.527 94.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 106.952 139.676 94.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 106.975 138.660 95.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 108.362 138.815 94.898 1.00 0.00 H new ATOM 343 N LYS A 34 111.034 134.175 91.513 1.00 0.00 N ATOM 344 CA LYS A 34 111.497 134.161 90.126 1.00 0.00 C ATOM 345 C LYS A 34 110.759 135.131 89.225 1.00 0.00 C ATOM 346 O LYS A 34 111.338 135.797 88.370 1.00 0.00 O ATOM 347 CB LYS A 34 111.389 132.738 89.567 1.00 0.00 C ATOM 348 CG LYS A 34 112.193 131.763 90.429 1.00 0.00 C ATOM 349 CD LYS A 34 112.382 130.423 89.709 1.00 0.00 C ATOM 350 CE LYS A 34 113.194 129.460 90.582 1.00 0.00 C ATOM 351 NZ LYS A 34 113.401 128.164 89.911 1.00 0.00 N ATOM 0 H LYS A 34 110.285 133.504 91.685 1.00 0.00 H new ATOM 0 HA LYS A 34 112.535 134.492 90.139 1.00 0.00 H new ATOM 0 HB2 LYS A 34 110.344 132.430 89.538 1.00 0.00 H new ATOM 0 HB3 LYS A 34 111.757 132.715 88.541 1.00 0.00 H new ATOM 0 HG2 LYS A 34 113.166 132.195 90.662 1.00 0.00 H new ATOM 0 HG3 LYS A 34 111.680 131.602 91.377 1.00 0.00 H new ATOM 0 HD2 LYS A 34 111.410 129.985 89.480 1.00 0.00 H new ATOM 0 HD3 LYS A 34 112.892 130.582 88.759 1.00 0.00 H new ATOM 0 HE2 LYS A 34 114.160 129.907 90.817 1.00 0.00 H new ATOM 0 HE3 LYS A 34 112.677 129.302 91.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 113.954 127.537 90.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 112.479 127.726 89.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 113.916 128.313 89.020 1.00 0.00 H new ATOM 365 N GLY A 35 109.465 135.180 89.478 1.00 0.00 N ATOM 366 CA GLY A 35 108.520 136.132 88.913 1.00 0.00 C ATOM 367 C GLY A 35 108.904 137.565 89.278 1.00 0.00 C ATOM 368 O GLY A 35 109.874 137.804 89.999 1.00 0.00 O ATOM 0 H GLY A 35 109.018 134.523 90.117 1.00 0.00 H new ATOM 0 HA2 GLY A 35 108.493 136.024 87.829 1.00 0.00 H new ATOM 0 HA3 GLY A 35 107.517 135.916 89.280 1.00 0.00 H new ATOM 372 N CYS A 36 108.113 138.527 88.797 1.00 0.00 N ATOM 373 CA CYS A 36 108.291 139.920 89.171 1.00 0.00 C ATOM 374 C CYS A 36 108.164 140.052 90.678 1.00 0.00 C ATOM 375 O CYS A 36 107.113 139.757 91.248 1.00 0.00 O ATOM 376 CB CYS A 36 107.283 140.869 88.525 1.00 0.00 C ATOM 377 SG CYS A 36 107.815 142.563 88.433 1.00 0.00 S ATOM 0 H CYS A 36 107.344 138.360 88.148 1.00 0.00 H new ATOM 0 HA CYS A 36 109.280 140.206 88.814 1.00 0.00 H new ATOM 0 HB2 CYS A 36 107.065 140.515 87.517 1.00 0.00 H new ATOM 0 HB3 CYS A 36 106.350 140.825 89.087 1.00 0.00 H new ATOM 0 HG CYS A 36 107.312 143.119 87.371 1.00 0.00 H new ATOM 382 N TRP A 37 109.236 140.523 91.310 1.00 0.00 N ATOM 383 CA TRP A 37 109.281 140.730 92.742 1.00 0.00 C ATOM 384 C TRP A 37 108.231 141.748 93.191 1.00 0.00 C ATOM 385 O TRP A 37 107.773 141.694 94.331 1.00 0.00 O ATOM 386 CB TRP A 37 110.679 141.218 93.123 1.00 0.00 C ATOM 387 CG TRP A 37 111.192 140.747 94.440 1.00 0.00 C ATOM 388 CD1 TRP A 37 111.804 139.560 94.625 1.00 0.00 C ATOM 389 CD2 TRP A 37 111.180 141.408 95.739 1.00 0.00 C ATOM 390 NE1 TRP A 37 112.217 139.450 95.937 1.00 0.00 N ATOM 391 CE2 TRP A 37 111.866 140.571 96.667 1.00 0.00 C ATOM 392 CE3 TRP A 37 110.680 142.635 96.226 1.00 0.00 C ATOM 393 CZ2 TRP A 37 112.067 140.944 98.005 1.00 0.00 C ATOM 394 CZ3 TRP A 37 110.870 143.014 97.568 1.00 0.00 C ATOM 395 CH2 TRP A 37 111.570 142.177 98.454 1.00 0.00 C ATOM 0 H TRP A 37 110.102 140.772 90.832 1.00 0.00 H new ATOM 0 HA TRP A 37 109.060 139.787 93.242 1.00 0.00 H new ATOM 0 HB2 TRP A 37 111.377 140.902 92.348 1.00 0.00 H new ATOM 0 HB3 TRP A 37 110.675 142.308 93.124 1.00 0.00 H new ATOM 0 HD1 TRP A 37 111.949 138.809 93.862 1.00 0.00 H new ATOM 0 HE1 TRP A 37 112.716 138.647 96.319 1.00 0.00 H new ATOM 0 HE3 TRP A 37 110.143 143.293 95.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 112.598 140.290 98.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 110.475 143.955 97.920 1.00 0.00 H new ATOM 0 HH2 TRP A 37 111.725 142.482 99.478 1.00 0.00 H new ATOM 406 N LYS A 38 107.864 142.661 92.281 1.00 0.00 N ATOM 407 CA LYS A 38 107.069 143.834 92.554 1.00 0.00 C ATOM 408 C LYS A 38 105.643 143.737 92.040 1.00 0.00 C ATOM 409 O LYS A 38 104.701 143.813 92.826 1.00 0.00 O ATOM 410 CB LYS A 38 107.776 145.015 91.875 1.00 0.00 C ATOM 411 CG LYS A 38 107.355 146.371 92.437 1.00 0.00 C ATOM 412 CD LYS A 38 105.976 146.889 91.999 1.00 0.00 C ATOM 413 CE LYS A 38 105.710 148.303 92.531 1.00 0.00 C ATOM 414 NZ LYS A 38 105.704 148.363 94.003 1.00 0.00 N ATOM 0 H LYS A 38 108.131 142.586 91.299 1.00 0.00 H new ATOM 0 HA LYS A 38 106.988 143.953 93.634 1.00 0.00 H new ATOM 0 HB2 LYS A 38 108.854 144.900 91.990 1.00 0.00 H new ATOM 0 HB3 LYS A 38 107.565 144.991 90.806 1.00 0.00 H new ATOM 0 HG2 LYS A 38 107.368 146.310 93.525 1.00 0.00 H new ATOM 0 HG3 LYS A 38 108.105 147.108 92.150 1.00 0.00 H new ATOM 0 HD2 LYS A 38 105.916 146.892 90.911 1.00 0.00 H new ATOM 0 HD3 LYS A 38 105.201 146.212 92.359 1.00 0.00 H new ATOM 0 HE2 LYS A 38 106.472 148.981 92.147 1.00 0.00 H new ATOM 0 HE3 LYS A 38 104.750 148.655 92.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 105.404 149.310 94.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 105.043 147.652 94.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 106.661 148.169 94.362 1.00 0.00 H new ATOM 428 N CYS A 39 105.483 143.643 90.714 1.00 0.00 N ATOM 429 CA CYS A 39 104.169 143.797 90.111 1.00 0.00 C ATOM 430 C CYS A 39 103.337 142.523 90.249 1.00 0.00 C ATOM 431 O CYS A 39 102.110 142.597 90.195 1.00 0.00 O ATOM 432 CB CYS A 39 104.297 144.344 88.684 1.00 0.00 C ATOM 433 SG CYS A 39 104.311 143.117 87.377 1.00 0.00 S ATOM 0 H CYS A 39 106.239 143.464 90.053 1.00 0.00 H new ATOM 0 HA CYS A 39 103.599 144.548 90.659 1.00 0.00 H new ATOM 0 HB2 CYS A 39 103.470 145.031 88.503 1.00 0.00 H new ATOM 0 HB3 CYS A 39 105.216 144.927 88.619 1.00 0.00 H new ATOM 0 HG CYS A 39 105.475 142.539 87.337 1.00 0.00 H new ATOM 438 N GLY A 40 103.999 141.374 90.451 1.00 0.00 N ATOM 439 CA GLY A 40 103.325 140.136 90.819 1.00 0.00 C ATOM 440 C GLY A 40 103.103 139.178 89.653 1.00 0.00 C ATOM 441 O GLY A 40 102.795 138.013 89.893 1.00 0.00 O ATOM 0 H GLY A 40 105.011 141.285 90.363 1.00 0.00 H new ATOM 0 HA2 GLY A 40 103.912 139.629 91.585 1.00 0.00 H new ATOM 0 HA3 GLY A 40 102.360 140.379 91.265 1.00 0.00 H new ATOM 445 N LYS A 41 103.277 139.630 88.403 1.00 0.00 N ATOM 446 CA LYS A 41 103.292 138.712 87.273 1.00 0.00 C ATOM 447 C LYS A 41 104.545 137.851 87.344 1.00 0.00 C ATOM 448 O LYS A 41 105.467 138.128 88.107 1.00 0.00 O ATOM 449 CB LYS A 41 103.272 139.459 85.934 1.00 0.00 C ATOM 450 CG LYS A 41 101.893 140.049 85.645 1.00 0.00 C ATOM 451 CD LYS A 41 101.832 140.841 84.332 1.00 0.00 C ATOM 452 CE LYS A 41 102.158 140.019 83.074 1.00 0.00 C ATOM 453 NZ LYS A 41 101.231 138.888 82.890 1.00 0.00 N ATOM 0 H LYS A 41 103.407 140.612 88.158 1.00 0.00 H new ATOM 0 HA LYS A 41 102.396 138.094 87.330 1.00 0.00 H new ATOM 0 HB2 LYS A 41 104.015 140.257 85.950 1.00 0.00 H new ATOM 0 HB3 LYS A 41 103.553 138.777 85.131 1.00 0.00 H new ATOM 0 HG2 LYS A 41 101.161 139.242 85.608 1.00 0.00 H new ATOM 0 HG3 LYS A 41 101.606 140.703 86.469 1.00 0.00 H new ATOM 0 HD2 LYS A 41 100.834 141.265 84.225 1.00 0.00 H new ATOM 0 HD3 LYS A 41 102.528 141.677 84.394 1.00 0.00 H new ATOM 0 HE2 LYS A 41 102.116 140.667 82.198 1.00 0.00 H new ATOM 0 HE3 LYS A 41 103.178 139.642 83.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 101.458 138.394 82.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 101.326 138.228 83.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 100.254 139.243 82.848 1.00 0.00 H new ATOM 467 N GLU A 42 104.559 136.816 86.510 1.00 0.00 N ATOM 468 CA GLU A 42 105.665 135.878 86.373 1.00 0.00 C ATOM 469 C GLU A 42 106.072 135.648 84.916 1.00 0.00 C ATOM 470 O GLU A 42 107.047 134.940 84.669 1.00 0.00 O ATOM 471 CB GLU A 42 105.341 134.576 87.112 1.00 0.00 C ATOM 472 CG GLU A 42 104.091 133.908 86.541 1.00 0.00 C ATOM 473 CD GLU A 42 103.704 132.685 87.362 1.00 0.00 C ATOM 474 OE1 GLU A 42 104.270 131.608 87.078 1.00 0.00 O ATOM 475 OE2 GLU A 42 102.855 132.852 88.264 1.00 0.00 O ATOM 0 H GLU A 42 103.776 136.601 85.892 1.00 0.00 H new ATOM 0 HA GLU A 42 106.543 136.322 86.841 1.00 0.00 H new ATOM 0 HB2 GLU A 42 106.187 133.893 87.037 1.00 0.00 H new ATOM 0 HB3 GLU A 42 105.192 134.784 88.172 1.00 0.00 H new ATOM 0 HG2 GLU A 42 103.266 134.620 86.531 1.00 0.00 H new ATOM 0 HG3 GLU A 42 104.271 133.614 85.507 1.00 0.00 H new ATOM 482 N GLY A 43 105.389 136.282 83.951 1.00 0.00 N ATOM 483 CA GLY A 43 105.813 136.314 82.558 1.00 0.00 C ATOM 484 C GLY A 43 106.890 137.384 82.375 1.00 0.00 C ATOM 485 O GLY A 43 106.750 138.265 81.529 1.00 0.00 O ATOM 0 H GLY A 43 104.521 136.789 84.125 1.00 0.00 H new ATOM 0 HA2 GLY A 43 106.201 135.339 82.263 1.00 0.00 H new ATOM 0 HA3 GLY A 43 104.961 136.527 81.913 1.00 0.00 H new ATOM 489 N HIS A 44 107.933 137.289 83.209 1.00 0.00 N ATOM 490 CA HIS A 44 109.100 138.144 83.367 1.00 0.00 C ATOM 491 C HIS A 44 109.584 138.059 84.807 1.00 0.00 C ATOM 492 O HIS A 44 108.827 137.705 85.711 1.00 0.00 O ATOM 493 CB HIS A 44 108.872 139.617 83.019 1.00 0.00 C ATOM 494 CG HIS A 44 107.795 140.338 83.794 1.00 0.00 C ATOM 495 ND1 HIS A 44 106.518 140.530 83.318 1.00 0.00 N ATOM 496 CD2 HIS A 44 107.774 140.956 85.019 1.00 0.00 C ATOM 497 CE1 HIS A 44 105.878 141.276 84.236 1.00 0.00 C ATOM 498 NE2 HIS A 44 106.630 141.684 85.271 1.00 0.00 N ATOM 0 H HIS A 44 107.976 136.511 83.868 1.00 0.00 H new ATOM 0 HA HIS A 44 109.837 137.772 82.656 1.00 0.00 H new ATOM 0 HB2 HIS A 44 109.811 140.150 83.165 1.00 0.00 H new ATOM 0 HB3 HIS A 44 108.630 139.683 81.958 1.00 0.00 H new ATOM 0 HD1 HIS A 44 106.133 140.176 82.442 1.00 0.00 H new ATOM 0 HD2 HIS A 44 108.586 140.879 85.727 1.00 0.00 H new ATOM 0 HE1 HIS A 44 104.832 141.529 84.147 1.00 0.00 H new ATOM 506 N GLN A 45 110.846 138.442 84.999 1.00 0.00 N ATOM 507 CA GLN A 45 111.469 138.581 86.299 1.00 0.00 C ATOM 508 C GLN A 45 111.445 140.047 86.734 1.00 0.00 C ATOM 509 O GLN A 45 110.912 140.923 86.053 1.00 0.00 O ATOM 510 CB GLN A 45 112.895 138.018 86.246 1.00 0.00 C ATOM 511 CG GLN A 45 113.724 138.698 85.155 1.00 0.00 C ATOM 512 CD GLN A 45 113.827 137.840 83.894 1.00 0.00 C ATOM 513 OE1 GLN A 45 112.866 137.727 83.137 1.00 0.00 O ATOM 514 NE2 GLN A 45 114.988 137.222 83.670 1.00 0.00 N ATOM 0 H GLN A 45 111.474 138.669 84.228 1.00 0.00 H new ATOM 0 HA GLN A 45 110.913 138.011 87.044 1.00 0.00 H new ATOM 0 HB2 GLN A 45 113.379 138.157 87.213 1.00 0.00 H new ATOM 0 HB3 GLN A 45 112.857 136.945 86.060 1.00 0.00 H new ATOM 0 HG2 GLN A 45 113.274 139.659 84.904 1.00 0.00 H new ATOM 0 HG3 GLN A 45 114.724 138.904 85.536 1.00 0.00 H new ATOM 0 HE21 GLN A 45 115.763 137.341 84.322 1.00 0.00 H new ATOM 0 HE22 GLN A 45 115.100 136.631 82.846 1.00 0.00 H new ATOM 523 N MET A 46 112.045 140.305 87.892 1.00 0.00 N ATOM 524 CA MET A 46 112.008 141.585 88.574 1.00 0.00 C ATOM 525 C MET A 46 112.812 142.644 87.814 1.00 0.00 C ATOM 526 O MET A 46 112.457 143.819 87.823 1.00 0.00 O ATOM 527 CB MET A 46 112.519 141.342 90.004 1.00 0.00 C ATOM 528 CG MET A 46 114.038 141.137 90.100 1.00 0.00 C ATOM 529 SD MET A 46 114.654 140.691 91.748 1.00 0.00 S ATOM 530 CE MET A 46 114.383 142.242 92.646 1.00 0.00 C ATOM 0 H MET A 46 112.587 139.602 88.394 1.00 0.00 H new ATOM 0 HA MET A 46 110.995 141.985 88.616 1.00 0.00 H new ATOM 0 HB2 MET A 46 112.237 142.190 90.628 1.00 0.00 H new ATOM 0 HB3 MET A 46 112.018 140.465 90.413 1.00 0.00 H new ATOM 0 HG2 MET A 46 114.328 140.356 89.397 1.00 0.00 H new ATOM 0 HG3 MET A 46 114.533 142.054 89.780 1.00 0.00 H new ATOM 0 HE1 MET A 46 114.762 142.144 93.663 1.00 0.00 H new ATOM 0 HE2 MET A 46 114.908 143.052 92.139 1.00 0.00 H new ATOM 0 HE3 MET A 46 113.316 142.463 92.676 1.00 0.00 H new ATOM 540 N LYS A 47 113.889 142.210 87.150 1.00 0.00 N ATOM 541 CA LYS A 47 114.752 143.057 86.340 1.00 0.00 C ATOM 542 C LYS A 47 113.975 143.587 85.134 1.00 0.00 C ATOM 543 O LYS A 47 113.902 144.791 84.898 1.00 0.00 O ATOM 544 CB LYS A 47 115.990 142.270 85.871 1.00 0.00 C ATOM 545 CG LYS A 47 116.616 141.394 86.968 1.00 0.00 C ATOM 546 CD LYS A 47 117.999 140.861 86.570 1.00 0.00 C ATOM 547 CE LYS A 47 119.083 141.948 86.587 1.00 0.00 C ATOM 548 NZ LYS A 47 120.412 141.388 86.284 1.00 0.00 N ATOM 0 H LYS A 47 114.187 141.234 87.166 1.00 0.00 H new ATOM 0 HA LYS A 47 115.087 143.899 86.945 1.00 0.00 H new ATOM 0 HB2 LYS A 47 115.710 141.637 85.029 1.00 0.00 H new ATOM 0 HB3 LYS A 47 116.740 142.972 85.507 1.00 0.00 H new ATOM 0 HG2 LYS A 47 116.703 141.974 87.887 1.00 0.00 H new ATOM 0 HG3 LYS A 47 115.954 140.555 87.182 1.00 0.00 H new ATOM 0 HD2 LYS A 47 118.284 140.059 87.251 1.00 0.00 H new ATOM 0 HD3 LYS A 47 117.942 140.426 85.572 1.00 0.00 H new ATOM 0 HE2 LYS A 47 118.837 142.720 85.858 1.00 0.00 H new ATOM 0 HE3 LYS A 47 119.103 142.428 87.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 121.122 142.148 86.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 120.656 140.669 86.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 120.398 140.952 85.340 1.00 0.00 H new ATOM 562 N ASP A 48 113.402 142.643 84.386 1.00 0.00 N ATOM 563 CA ASP A 48 112.666 142.821 83.147 1.00 0.00 C ATOM 564 C ASP A 48 111.505 143.799 83.274 1.00 0.00 C ATOM 565 O ASP A 48 111.250 144.569 82.348 1.00 0.00 O ATOM 566 CB ASP A 48 112.119 141.451 82.730 1.00 0.00 C ATOM 567 CG ASP A 48 113.151 140.642 81.956 1.00 0.00 C ATOM 568 OD1 ASP A 48 114.279 140.511 82.481 1.00 0.00 O ATOM 569 OD2 ASP A 48 112.794 140.164 80.858 1.00 0.00 O ATOM 0 H ASP A 48 113.448 141.661 84.657 1.00 0.00 H new ATOM 0 HA ASP A 48 113.348 143.238 82.406 1.00 0.00 H new ATOM 0 HB2 ASP A 48 111.813 140.896 83.617 1.00 0.00 H new ATOM 0 HB3 ASP A 48 111.229 141.587 82.116 1.00 0.00 H new ATOM 574 N CYS A 49 110.769 143.728 84.388 1.00 0.00 N ATOM 575 CA CYS A 49 109.518 144.445 84.527 1.00 0.00 C ATOM 576 C CYS A 49 109.673 145.955 84.330 1.00 0.00 C ATOM 577 O CYS A 49 110.486 146.598 84.991 1.00 0.00 O ATOM 578 CB CYS A 49 108.877 144.162 85.872 1.00 0.00 C ATOM 579 SG CYS A 49 107.234 144.934 86.033 1.00 0.00 S ATOM 0 H CYS A 49 111.028 143.175 85.205 1.00 0.00 H new ATOM 0 HA CYS A 49 108.868 144.079 83.733 1.00 0.00 H new ATOM 0 HB2 CYS A 49 108.784 143.084 86.008 1.00 0.00 H new ATOM 0 HB3 CYS A 49 109.527 144.529 86.666 1.00 0.00 H new ATOM 0 HG CYS A 49 106.318 144.011 86.024 1.00 0.00 H new