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 151:sc= -0.755 USER MOD Set 1.2: A 39 CYS SG : rot -133:sc= 0.342 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -1.2 K(o=-0.6,f=-3.7) USER MOD Set 1.4: A 49 CYS SG : rot -168:sc= 1.01 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.0297 USER MOD Set 2.2: A 27 ASN : amide:sc= 0 K(o=0.03,f=-0.59) USER MOD Set 3.1: A 15 CYS SG : rot 173:sc= -1.21! USER MOD Set 3.2: A 17 ASN : amide:sc= -2.83 K(o=-6.4,f=-4.7!) USER MOD Set 3.3: A 18 CYS SG : rot -109:sc= 0.255 USER MOD Set 3.4: A 20 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0685) USER MOD Set 3.5: A 23 HIS : no HE2:sc= -0.664 K(o=-6.4,f=-7.2) USER MOD Set 3.6: A 28 CYS SG : rot 50:sc= -1.95! USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.048 (180deg=-0.928) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0.887 (180deg=0.822) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 165:sc= -0.043 (180deg=-0.354) USER MOD Single : A 41 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0302) USER MOD Single : A 45 GLN : amide:sc= 1.01 K(o=1,f=-0.027) USER MOD Single : A 46 MET CE :methyl -179:sc= 0 (180deg=-0.00523) USER MOD Single : A 47 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0106) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 99.791 140.481 107.773 1.00 0.00 N ATOM 18 CA VAL A 13 101.179 140.542 107.335 1.00 0.00 C ATOM 19 C VAL A 13 101.552 139.303 106.530 1.00 0.00 C ATOM 20 O VAL A 13 101.262 138.179 106.931 1.00 0.00 O ATOM 21 CB VAL A 13 102.162 140.708 108.525 1.00 0.00 C ATOM 22 CG1 VAL A 13 101.778 139.857 109.739 1.00 0.00 C ATOM 23 CG2 VAL A 13 103.623 140.346 108.167 1.00 0.00 C ATOM 0 HA VAL A 13 101.267 141.423 106.700 1.00 0.00 H new ATOM 0 HB VAL A 13 102.091 141.768 108.768 1.00 0.00 H new ATOM 0 HG11 VAL A 13 102.502 140.016 110.538 1.00 0.00 H new ATOM 0 HG12 VAL A 13 100.786 140.145 110.086 1.00 0.00 H new ATOM 0 HG13 VAL A 13 101.773 138.804 109.458 1.00 0.00 H new ATOM 0 HG21 VAL A 13 104.257 140.484 109.043 1.00 0.00 H new ATOM 0 HG22 VAL A 13 103.672 139.306 107.844 1.00 0.00 H new ATOM 0 HG23 VAL A 13 103.971 140.993 107.361 1.00 0.00 H new ATOM 33 N LYS A 14 102.197 139.544 105.389 1.00 0.00 N ATOM 34 CA LYS A 14 102.872 138.546 104.593 1.00 0.00 C ATOM 35 C LYS A 14 104.073 139.221 103.965 1.00 0.00 C ATOM 36 O LYS A 14 104.252 140.439 103.997 1.00 0.00 O ATOM 37 CB LYS A 14 102.027 137.787 103.551 1.00 0.00 C ATOM 38 CG LYS A 14 101.899 138.429 102.172 1.00 0.00 C ATOM 39 CD LYS A 14 101.375 139.874 102.126 1.00 0.00 C ATOM 40 CE LYS A 14 99.843 139.979 102.125 1.00 0.00 C ATOM 41 NZ LYS A 14 99.227 139.507 103.376 1.00 0.00 N ATOM 0 H LYS A 14 102.260 140.479 104.987 1.00 0.00 H new ATOM 0 HA LYS A 14 103.151 137.738 105.269 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.455 136.793 103.425 1.00 0.00 H new ATOM 0 HB3 LYS A 14 101.025 137.653 103.958 1.00 0.00 H new ATOM 0 HG2 LYS A 14 102.879 138.408 101.695 1.00 0.00 H new ATOM 0 HG3 LYS A 14 101.237 137.808 101.568 1.00 0.00 H new ATOM 0 HD2 LYS A 14 101.767 140.420 102.984 1.00 0.00 H new ATOM 0 HD3 LYS A 14 101.764 140.363 101.233 1.00 0.00 H new ATOM 0 HE2 LYS A 14 99.557 141.017 101.956 1.00 0.00 H new ATOM 0 HE3 LYS A 14 99.446 139.399 101.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 98.288 139.941 103.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 99.129 138.472 103.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 99.828 139.774 104.181 1.00 0.00 H new ATOM 55 N CYS A 15 104.898 138.352 103.418 1.00 0.00 N ATOM 56 CA CYS A 15 106.202 138.643 102.885 1.00 0.00 C ATOM 57 C CYS A 15 106.081 139.114 101.426 1.00 0.00 C ATOM 58 O CYS A 15 104.997 139.133 100.848 1.00 0.00 O ATOM 59 CB CYS A 15 106.995 137.360 103.160 1.00 0.00 C ATOM 60 SG CYS A 15 108.590 137.135 102.381 1.00 0.00 S ATOM 0 H CYS A 15 104.656 137.365 103.331 1.00 0.00 H new ATOM 0 HA CYS A 15 106.735 139.478 103.339 1.00 0.00 H new ATOM 0 HB2 CYS A 15 107.144 137.291 104.238 1.00 0.00 H new ATOM 0 HB3 CYS A 15 106.367 136.518 102.870 1.00 0.00 H new ATOM 0 HG CYS A 15 109.160 136.069 102.859 1.00 0.00 H new ATOM 65 N PHE A 16 107.191 139.556 100.839 1.00 0.00 N ATOM 66 CA PHE A 16 107.251 140.041 99.460 1.00 0.00 C ATOM 67 C PHE A 16 108.069 139.047 98.642 1.00 0.00 C ATOM 68 O PHE A 16 107.617 138.533 97.623 1.00 0.00 O ATOM 69 CB PHE A 16 107.847 141.455 99.434 1.00 0.00 C ATOM 70 CG PHE A 16 107.303 142.391 100.501 1.00 0.00 C ATOM 71 CD1 PHE A 16 105.919 142.460 100.754 1.00 0.00 C ATOM 72 CD2 PHE A 16 108.188 143.170 101.272 1.00 0.00 C ATOM 73 CE1 PHE A 16 105.437 143.211 101.840 1.00 0.00 C ATOM 74 CE2 PHE A 16 107.705 143.926 102.354 1.00 0.00 C ATOM 75 CZ PHE A 16 106.331 143.934 102.647 1.00 0.00 C ATOM 0 H PHE A 16 108.092 139.588 101.317 1.00 0.00 H new ATOM 0 HA PHE A 16 106.256 140.111 99.021 1.00 0.00 H new ATOM 0 HB2 PHE A 16 108.928 141.381 99.551 1.00 0.00 H new ATOM 0 HB3 PHE A 16 107.661 141.895 98.454 1.00 0.00 H new ATOM 0 HD1 PHE A 16 105.227 141.935 100.112 1.00 0.00 H new ATOM 0 HD2 PHE A 16 109.241 143.186 101.031 1.00 0.00 H new ATOM 0 HE1 PHE A 16 104.379 143.232 102.054 1.00 0.00 H new ATOM 0 HE2 PHE A 16 108.390 144.501 102.960 1.00 0.00 H new ATOM 0 HZ PHE A 16 105.962 144.496 103.492 1.00 0.00 H new ATOM 85 N ASN A 17 109.257 138.755 99.172 1.00 0.00 N ATOM 86 CA ASN A 17 110.205 137.721 98.790 1.00 0.00 C ATOM 87 C ASN A 17 109.518 136.383 98.436 1.00 0.00 C ATOM 88 O ASN A 17 109.886 135.760 97.444 1.00 0.00 O ATOM 89 CB ASN A 17 111.195 137.646 99.969 1.00 0.00 C ATOM 90 CG ASN A 17 112.210 136.524 99.933 1.00 0.00 C ATOM 91 OD1 ASN A 17 113.409 136.741 99.798 1.00 0.00 O ATOM 92 ND2 ASN A 17 111.719 135.320 100.175 1.00 0.00 N ATOM 0 H ASN A 17 109.611 139.296 99.961 1.00 0.00 H new ATOM 0 HA ASN A 17 110.731 137.957 97.865 1.00 0.00 H new ATOM 0 HB2 ASN A 17 111.735 138.592 100.021 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.620 137.556 100.891 1.00 0.00 H new ATOM 0 HD21 ASN A 17 112.347 134.520 100.257 1.00 0.00 H new ATOM 0 HD22 ASN A 17 110.713 135.191 100.279 1.00 0.00 H new ATOM 99 N CYS A 18 108.536 135.945 99.243 1.00 0.00 N ATOM 100 CA CYS A 18 107.798 134.681 99.104 1.00 0.00 C ATOM 101 C CYS A 18 106.302 134.758 99.508 1.00 0.00 C ATOM 102 O CYS A 18 105.629 133.729 99.467 1.00 0.00 O ATOM 103 CB CYS A 18 108.479 133.585 99.937 1.00 0.00 C ATOM 104 SG CYS A 18 108.032 133.514 101.695 1.00 0.00 S ATOM 0 H CYS A 18 108.222 136.489 100.047 1.00 0.00 H new ATOM 0 HA CYS A 18 107.820 134.449 98.039 1.00 0.00 H new ATOM 0 HB2 CYS A 18 108.248 132.620 99.486 1.00 0.00 H new ATOM 0 HB3 CYS A 18 109.558 133.721 99.864 1.00 0.00 H new ATOM 0 HG CYS A 18 109.041 133.905 102.415 1.00 0.00 H new ATOM 109 N GLY A 19 105.801 135.932 99.935 1.00 0.00 N ATOM 110 CA GLY A 19 104.500 136.197 100.569 1.00 0.00 C ATOM 111 C GLY A 19 103.765 135.060 101.242 1.00 0.00 C ATOM 112 O GLY A 19 102.636 134.746 100.874 1.00 0.00 O ATOM 0 H GLY A 19 106.343 136.790 99.836 1.00 0.00 H new ATOM 0 HA2 GLY A 19 104.651 136.978 101.315 1.00 0.00 H new ATOM 0 HA3 GLY A 19 103.840 136.609 99.805 1.00 0.00 H new ATOM 116 N LYS A 20 104.410 134.491 102.261 1.00 0.00 N ATOM 117 CA LYS A 20 103.750 133.589 103.180 1.00 0.00 C ATOM 118 C LYS A 20 103.625 134.458 104.402 1.00 0.00 C ATOM 119 O LYS A 20 104.478 135.290 104.722 1.00 0.00 O ATOM 120 CB LYS A 20 104.431 132.261 103.489 1.00 0.00 C ATOM 121 CG LYS A 20 104.866 131.676 102.171 1.00 0.00 C ATOM 122 CD LYS A 20 105.592 130.337 102.309 1.00 0.00 C ATOM 123 CE LYS A 20 105.704 129.642 100.946 1.00 0.00 C ATOM 124 NZ LYS A 20 106.381 130.485 99.943 1.00 0.00 N ATOM 0 H LYS A 20 105.397 134.647 102.464 1.00 0.00 H new ATOM 0 HA LYS A 20 102.821 133.216 102.750 1.00 0.00 H new ATOM 0 HB2 LYS A 20 105.287 132.410 104.147 1.00 0.00 H new ATOM 0 HB3 LYS A 20 103.747 131.587 104.004 1.00 0.00 H new ATOM 0 HG2 LYS A 20 103.991 131.542 101.535 1.00 0.00 H new ATOM 0 HG3 LYS A 20 105.521 132.386 101.666 1.00 0.00 H new ATOM 0 HD2 LYS A 20 106.587 130.497 102.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 105.054 129.696 103.007 1.00 0.00 H new ATOM 0 HE2 LYS A 20 106.252 128.707 101.061 1.00 0.00 H new ATOM 0 HE3 LYS A 20 104.707 129.385 100.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 106.616 129.911 99.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 105.751 131.264 99.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 107.254 130.876 100.351 1.00 0.00 H new ATOM 138 N GLU A 21 102.482 134.284 105.017 1.00 0.00 N ATOM 139 CA GLU A 21 102.027 135.153 106.065 1.00 0.00 C ATOM 140 C GLU A 21 102.854 135.008 107.337 1.00 0.00 C ATOM 141 O GLU A 21 103.645 134.081 107.512 1.00 0.00 O ATOM 142 CB GLU A 21 100.548 134.909 106.321 1.00 0.00 C ATOM 143 CG GLU A 21 99.690 135.287 105.116 1.00 0.00 C ATOM 144 CD GLU A 21 98.228 134.888 105.285 1.00 0.00 C ATOM 145 OE1 GLU A 21 97.772 134.853 106.448 1.00 0.00 O ATOM 146 OE2 GLU A 21 97.585 134.644 104.241 1.00 0.00 O ATOM 0 H GLU A 21 101.836 133.525 104.799 1.00 0.00 H new ATOM 0 HA GLU A 21 102.162 136.184 105.738 1.00 0.00 H new ATOM 0 HB2 GLU A 21 100.390 133.858 106.563 1.00 0.00 H new ATOM 0 HB3 GLU A 21 100.230 135.487 107.189 1.00 0.00 H new ATOM 0 HG2 GLU A 21 99.752 136.363 104.954 1.00 0.00 H new ATOM 0 HG3 GLU A 21 100.092 134.807 104.224 1.00 0.00 H new ATOM 153 N GLY A 22 102.642 135.985 108.212 1.00 0.00 N ATOM 154 CA GLY A 22 103.228 136.080 109.536 1.00 0.00 C ATOM 155 C GLY A 22 104.712 136.425 109.496 1.00 0.00 C ATOM 156 O GLY A 22 105.404 136.246 110.496 1.00 0.00 O ATOM 0 H GLY A 22 102.025 136.770 108.002 1.00 0.00 H new ATOM 0 HA2 GLY A 22 102.697 136.839 110.111 1.00 0.00 H new ATOM 0 HA3 GLY A 22 103.093 135.133 110.058 1.00 0.00 H new ATOM 160 N HIS A 23 105.195 136.942 108.360 1.00 0.00 N ATOM 161 CA HIS A 23 106.544 137.477 108.260 1.00 0.00 C ATOM 162 C HIS A 23 106.690 138.408 107.073 1.00 0.00 C ATOM 163 O HIS A 23 105.824 138.464 106.206 1.00 0.00 O ATOM 164 CB HIS A 23 107.602 136.363 108.265 1.00 0.00 C ATOM 165 CG HIS A 23 107.741 135.548 107.015 1.00 0.00 C ATOM 166 ND1 HIS A 23 106.824 134.622 106.571 1.00 0.00 N ATOM 167 CD2 HIS A 23 108.615 135.670 105.977 1.00 0.00 C ATOM 168 CE1 HIS A 23 107.235 134.248 105.350 1.00 0.00 C ATOM 169 NE2 HIS A 23 108.303 134.892 104.866 1.00 0.00 N ATOM 0 H HIS A 23 104.660 136.998 107.493 1.00 0.00 H new ATOM 0 HA HIS A 23 106.723 138.077 109.152 1.00 0.00 H new ATOM 0 HB2 HIS A 23 108.569 136.816 108.483 1.00 0.00 H new ATOM 0 HB3 HIS A 23 107.375 135.685 109.088 1.00 0.00 H new ATOM 0 HD1 HIS A 23 105.999 134.288 107.069 1.00 0.00 H new ATOM 0 HD2 HIS A 23 109.479 136.317 106.013 1.00 0.00 H new ATOM 0 HE1 HIS A 23 106.733 133.472 104.791 1.00 0.00 H new ATOM 177 N THR A 24 107.808 139.126 107.065 1.00 0.00 N ATOM 178 CA THR A 24 108.196 140.077 106.037 1.00 0.00 C ATOM 179 C THR A 24 109.366 139.540 105.222 1.00 0.00 C ATOM 180 O THR A 24 110.050 138.610 105.636 1.00 0.00 O ATOM 181 CB THR A 24 108.628 141.395 106.695 1.00 0.00 C ATOM 182 OG1 THR A 24 109.743 141.159 107.533 1.00 0.00 O ATOM 183 CG2 THR A 24 107.499 142.016 107.511 1.00 0.00 C ATOM 0 H THR A 24 108.499 139.055 107.812 1.00 0.00 H new ATOM 0 HA THR A 24 107.341 140.239 105.380 1.00 0.00 H new ATOM 0 HB THR A 24 108.893 142.096 105.903 1.00 0.00 H new ATOM 0 HG1 THR A 24 110.021 142.000 107.953 1.00 0.00 H new ATOM 0 HG21 THR A 24 107.844 142.947 107.961 1.00 0.00 H new ATOM 0 HG22 THR A 24 106.649 142.221 106.860 1.00 0.00 H new ATOM 0 HG23 THR A 24 107.195 141.325 108.297 1.00 0.00 H new ATOM 191 N ALA A 25 109.640 140.194 104.091 1.00 0.00 N ATOM 192 CA ALA A 25 110.841 139.958 103.303 1.00 0.00 C ATOM 193 C ALA A 25 112.121 140.191 104.111 1.00 0.00 C ATOM 194 O ALA A 25 113.161 139.641 103.757 1.00 0.00 O ATOM 195 CB ALA A 25 110.821 140.857 102.069 1.00 0.00 C ATOM 0 H ALA A 25 109.026 140.907 103.697 1.00 0.00 H new ATOM 0 HA ALA A 25 110.844 138.911 103.001 1.00 0.00 H new ATOM 0 HB1 ALA A 25 111.719 140.682 101.477 1.00 0.00 H new ATOM 0 HB2 ALA A 25 109.940 140.630 101.468 1.00 0.00 H new ATOM 0 HB3 ALA A 25 110.789 141.901 102.380 1.00 0.00 H new ATOM 201 N ARG A 26 112.055 140.989 105.188 1.00 0.00 N ATOM 202 CA ARG A 26 113.201 141.230 106.055 1.00 0.00 C ATOM 203 C ARG A 26 113.526 139.954 106.833 1.00 0.00 C ATOM 204 O ARG A 26 114.673 139.517 106.885 1.00 0.00 O ATOM 205 CB ARG A 26 112.899 142.376 107.032 1.00 0.00 C ATOM 206 CG ARG A 26 112.307 143.625 106.370 1.00 0.00 C ATOM 207 CD ARG A 26 113.298 144.302 105.416 1.00 0.00 C ATOM 208 NE ARG A 26 112.733 145.531 104.841 1.00 0.00 N ATOM 209 CZ ARG A 26 111.890 145.588 103.795 1.00 0.00 C ATOM 210 NH1 ARG A 26 111.477 144.470 103.182 1.00 0.00 N ATOM 211 NH2 ARG A 26 111.456 146.779 103.360 1.00 0.00 N ATOM 0 H ARG A 26 111.208 141.479 105.475 1.00 0.00 H new ATOM 0 HA ARG A 26 114.058 141.512 105.444 1.00 0.00 H new ATOM 0 HB2 ARG A 26 112.205 142.017 107.792 1.00 0.00 H new ATOM 0 HB3 ARG A 26 113.819 142.652 107.546 1.00 0.00 H new ATOM 0 HG2 ARG A 26 111.407 143.350 105.820 1.00 0.00 H new ATOM 0 HG3 ARG A 26 112.006 144.334 107.141 1.00 0.00 H new ATOM 0 HD2 ARG A 26 114.218 144.538 105.951 1.00 0.00 H new ATOM 0 HD3 ARG A 26 113.564 143.612 104.615 1.00 0.00 H new ATOM 0 HE ARG A 26 113.003 146.415 105.272 1.00 0.00 H new ATOM 0 HH11 ARG A 26 111.802 143.560 103.508 1.00 0.00 H new ATOM 0 HH12 ARG A 26 110.837 144.529 102.390 1.00 0.00 H new ATOM 0 HH21 ARG A 26 111.765 147.634 103.822 1.00 0.00 H new ATOM 0 HH22 ARG A 26 110.816 146.830 102.567 1.00 0.00 H new ATOM 225 N ASN A 27 112.488 139.372 107.440 1.00 0.00 N ATOM 226 CA ASN A 27 112.581 138.194 108.292 1.00 0.00 C ATOM 227 C ASN A 27 112.819 136.923 107.472 1.00 0.00 C ATOM 228 O ASN A 27 113.444 135.981 107.956 1.00 0.00 O ATOM 229 CB ASN A 27 111.274 138.049 109.081 1.00 0.00 C ATOM 230 CG ASN A 27 110.929 139.258 109.949 1.00 0.00 C ATOM 231 OD1 ASN A 27 111.760 140.131 110.189 1.00 0.00 O ATOM 232 ND2 ASN A 27 109.682 139.314 110.419 1.00 0.00 N ATOM 0 H ASN A 27 111.534 139.721 107.346 1.00 0.00 H new ATOM 0 HA ASN A 27 113.428 138.323 108.966 1.00 0.00 H new ATOM 0 HB2 ASN A 27 110.457 137.874 108.381 1.00 0.00 H new ATOM 0 HB3 ASN A 27 111.343 137.167 109.717 1.00 0.00 H new ATOM 0 HD21 ASN A 27 109.390 140.101 110.999 1.00 0.00 H new ATOM 0 HD22 ASN A 27 109.020 138.570 110.198 1.00 0.00 H new ATOM 239 N CYS A 28 112.273 136.889 106.253 1.00 0.00 N ATOM 240 CA CYS A 28 112.197 135.718 105.397 1.00 0.00 C ATOM 241 C CYS A 28 113.543 135.062 105.105 1.00 0.00 C ATOM 242 O CYS A 28 114.499 135.726 104.711 1.00 0.00 O ATOM 243 CB CYS A 28 111.574 136.106 104.061 1.00 0.00 C ATOM 244 SG CYS A 28 111.179 134.693 103.039 1.00 0.00 S ATOM 0 H CYS A 28 111.856 137.715 105.824 1.00 0.00 H new ATOM 0 HA CYS A 28 111.594 134.995 105.946 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.666 136.681 104.243 1.00 0.00 H new ATOM 0 HB3 CYS A 28 112.261 136.757 103.521 1.00 0.00 H new ATOM 0 HG CYS A 28 110.506 133.827 103.737 1.00 0.00 H new ATOM 249 N ARG A 29 113.556 133.732 105.243 1.00 0.00 N ATOM 250 CA ARG A 29 114.626 132.843 104.819 1.00 0.00 C ATOM 251 C ARG A 29 113.986 131.711 104.024 1.00 0.00 C ATOM 252 O ARG A 29 114.122 130.531 104.337 1.00 0.00 O ATOM 253 CB ARG A 29 115.464 132.390 106.016 1.00 0.00 C ATOM 254 CG ARG A 29 116.415 133.545 106.327 1.00 0.00 C ATOM 255 CD ARG A 29 117.270 133.285 107.572 1.00 0.00 C ATOM 256 NE ARG A 29 116.464 133.330 108.802 1.00 0.00 N ATOM 257 CZ ARG A 29 115.984 134.448 109.374 1.00 0.00 C ATOM 258 NH1 ARG A 29 116.273 135.658 108.872 1.00 0.00 N ATOM 259 NH2 ARG A 29 115.204 134.353 110.458 1.00 0.00 N ATOM 0 H ARG A 29 112.781 133.229 105.675 1.00 0.00 H new ATOM 0 HA ARG A 29 115.342 133.346 104.169 1.00 0.00 H new ATOM 0 HB2 ARG A 29 114.830 132.165 106.873 1.00 0.00 H new ATOM 0 HB3 ARG A 29 116.018 131.481 105.783 1.00 0.00 H new ATOM 0 HG2 ARG A 29 117.068 133.714 105.471 1.00 0.00 H new ATOM 0 HG3 ARG A 29 115.837 134.458 106.472 1.00 0.00 H new ATOM 0 HD2 ARG A 29 117.751 132.310 107.487 1.00 0.00 H new ATOM 0 HD3 ARG A 29 118.065 134.029 107.630 1.00 0.00 H new ATOM 0 HE ARG A 29 116.252 132.442 109.257 1.00 0.00 H new ATOM 0 HH11 ARG A 29 116.865 135.739 108.045 1.00 0.00 H new ATOM 0 HH12 ARG A 29 115.901 136.497 109.317 1.00 0.00 H new ATOM 0 HH21 ARG A 29 114.978 133.437 110.845 1.00 0.00 H new ATOM 0 HH22 ARG A 29 114.836 135.197 110.897 1.00 0.00 H new ATOM 273 N ALA A 30 113.286 132.142 102.971 1.00 0.00 N ATOM 274 CA ALA A 30 112.652 131.294 101.953 1.00 0.00 C ATOM 275 C ALA A 30 113.087 131.661 100.530 1.00 0.00 C ATOM 276 O ALA A 30 112.373 131.293 99.599 1.00 0.00 O ATOM 277 CB ALA A 30 111.120 131.432 102.023 1.00 0.00 C ATOM 0 H ALA A 30 113.138 133.136 102.795 1.00 0.00 H new ATOM 0 HA ALA A 30 112.967 130.273 102.167 1.00 0.00 H new ATOM 0 HB1 ALA A 30 110.663 130.798 101.263 1.00 0.00 H new ATOM 0 HB2 ALA A 30 110.772 131.125 103.009 1.00 0.00 H new ATOM 0 HB3 ALA A 30 110.840 132.470 101.846 1.00 0.00 H new ATOM 283 N PRO A 31 114.264 132.295 100.361 1.00 0.00 N ATOM 284 CA PRO A 31 114.749 132.925 99.134 1.00 0.00 C ATOM 285 C PRO A 31 113.722 133.589 98.205 1.00 0.00 C ATOM 286 O PRO A 31 112.516 133.526 98.412 1.00 0.00 O ATOM 287 CB PRO A 31 115.675 131.890 98.515 1.00 0.00 C ATOM 288 CG PRO A 31 116.439 131.469 99.779 1.00 0.00 C ATOM 289 CD PRO A 31 115.435 131.643 100.934 1.00 0.00 C ATOM 0 HA PRO A 31 115.280 133.847 99.369 1.00 0.00 H new ATOM 0 HB2 PRO A 31 115.135 131.063 98.054 1.00 0.00 H new ATOM 0 HB3 PRO A 31 116.326 132.311 97.749 1.00 0.00 H new ATOM 0 HG2 PRO A 31 116.781 130.437 99.707 1.00 0.00 H new ATOM 0 HG3 PRO A 31 117.323 132.088 99.929 1.00 0.00 H new ATOM 0 HD2 PRO A 31 115.170 130.679 101.368 1.00 0.00 H new ATOM 0 HD3 PRO A 31 115.863 132.246 101.735 1.00 0.00 H new ATOM 297 N ARG A 32 114.188 134.255 97.147 1.00 0.00 N ATOM 298 CA ARG A 32 113.304 135.098 96.362 1.00 0.00 C ATOM 299 C ARG A 32 112.649 134.247 95.276 1.00 0.00 C ATOM 300 O ARG A 32 113.063 133.121 95.001 1.00 0.00 O ATOM 301 CB ARG A 32 114.090 136.247 95.709 1.00 0.00 C ATOM 302 CG ARG A 32 114.723 137.255 96.680 1.00 0.00 C ATOM 303 CD ARG A 32 115.970 136.729 97.406 1.00 0.00 C ATOM 304 NE ARG A 32 116.859 137.823 97.829 1.00 0.00 N ATOM 305 CZ ARG A 32 116.712 138.600 98.916 1.00 0.00 C ATOM 306 NH1 ARG A 32 115.674 138.443 99.747 1.00 0.00 N ATOM 307 NH2 ARG A 32 117.620 139.551 99.173 1.00 0.00 N ATOM 0 H ARG A 32 115.155 134.225 96.823 1.00 0.00 H new ATOM 0 HA ARG A 32 112.545 135.527 97.016 1.00 0.00 H new ATOM 0 HB2 ARG A 32 114.880 135.818 95.093 1.00 0.00 H new ATOM 0 HB3 ARG A 32 113.420 136.786 95.039 1.00 0.00 H new ATOM 0 HG2 ARG A 32 114.990 138.156 96.128 1.00 0.00 H new ATOM 0 HG3 ARG A 32 113.979 137.545 97.422 1.00 0.00 H new ATOM 0 HD2 ARG A 32 115.666 136.150 98.278 1.00 0.00 H new ATOM 0 HD3 ARG A 32 116.515 136.052 96.748 1.00 0.00 H new ATOM 0 HE ARG A 32 117.669 138.011 97.238 1.00 0.00 H new ATOM 0 HH11 ARG A 32 114.976 137.723 99.561 1.00 0.00 H new ATOM 0 HH12 ARG A 32 115.581 139.043 100.566 1.00 0.00 H new ATOM 0 HH21 ARG A 32 118.414 139.680 98.546 1.00 0.00 H new ATOM 0 HH22 ARG A 32 117.517 140.146 99.995 1.00 0.00 H new ATOM 321 N LYS A 33 111.595 134.805 94.681 1.00 0.00 N ATOM 322 CA LYS A 33 110.699 134.092 93.790 1.00 0.00 C ATOM 323 C LYS A 33 111.170 134.159 92.336 1.00 0.00 C ATOM 324 O LYS A 33 112.152 134.829 92.017 1.00 0.00 O ATOM 325 CB LYS A 33 109.281 134.649 93.992 1.00 0.00 C ATOM 326 CG LYS A 33 109.046 135.991 93.289 1.00 0.00 C ATOM 327 CD LYS A 33 107.636 136.526 93.564 1.00 0.00 C ATOM 328 CE LYS A 33 107.529 137.112 94.976 1.00 0.00 C ATOM 329 NZ LYS A 33 106.358 137.994 95.127 1.00 0.00 N ATOM 0 H LYS A 33 111.341 135.784 94.812 1.00 0.00 H new ATOM 0 HA LYS A 33 110.696 133.029 94.033 1.00 0.00 H new ATOM 0 HB2 LYS A 33 108.558 133.922 93.622 1.00 0.00 H new ATOM 0 HB3 LYS A 33 109.095 134.769 95.059 1.00 0.00 H new ATOM 0 HG2 LYS A 33 109.785 136.716 93.629 1.00 0.00 H new ATOM 0 HG3 LYS A 33 109.188 135.871 92.215 1.00 0.00 H new ATOM 0 HD2 LYS A 33 107.386 137.292 92.830 1.00 0.00 H new ATOM 0 HD3 LYS A 33 106.910 135.722 93.446 1.00 0.00 H new ATOM 0 HE2 LYS A 33 107.466 136.300 95.700 1.00 0.00 H new ATOM 0 HE3 LYS A 33 108.435 137.673 95.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 106.229 138.231 96.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 106.508 138.867 94.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 105.509 137.507 94.774 1.00 0.00 H new ATOM 343 N LYS A 34 110.447 133.455 91.460 1.00 0.00 N ATOM 344 CA LYS A 34 110.782 133.291 90.048 1.00 0.00 C ATOM 345 C LYS A 34 110.164 134.398 89.214 1.00 0.00 C ATOM 346 O LYS A 34 110.807 135.063 88.403 1.00 0.00 O ATOM 347 CB LYS A 34 110.300 131.922 89.545 1.00 0.00 C ATOM 348 CG LYS A 34 110.877 130.764 90.362 1.00 0.00 C ATOM 349 CD LYS A 34 110.446 129.431 89.741 1.00 0.00 C ATOM 350 CE LYS A 34 110.949 128.253 90.580 1.00 0.00 C ATOM 351 NZ LYS A 34 110.536 126.962 90.000 1.00 0.00 N ATOM 0 H LYS A 34 109.589 132.971 91.724 1.00 0.00 H new ATOM 0 HA LYS A 34 111.866 133.347 89.946 1.00 0.00 H new ATOM 0 HB2 LYS A 34 109.211 131.885 89.587 1.00 0.00 H new ATOM 0 HB3 LYS A 34 110.583 131.802 88.499 1.00 0.00 H new ATOM 0 HG2 LYS A 34 111.965 130.830 90.387 1.00 0.00 H new ATOM 0 HG3 LYS A 34 110.530 130.825 91.393 1.00 0.00 H new ATOM 0 HD2 LYS A 34 109.359 129.393 89.668 1.00 0.00 H new ATOM 0 HD3 LYS A 34 110.837 129.354 88.726 1.00 0.00 H new ATOM 0 HE2 LYS A 34 112.036 128.291 90.648 1.00 0.00 H new ATOM 0 HE3 LYS A 34 110.563 128.337 91.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 110.893 126.185 90.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 109.498 126.917 89.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 110.926 126.872 89.040 1.00 0.00 H new ATOM 365 N GLY A 35 108.878 134.543 89.473 1.00 0.00 N ATOM 366 CA GLY A 35 107.966 135.504 88.885 1.00 0.00 C ATOM 367 C GLY A 35 108.317 136.938 89.272 1.00 0.00 C ATOM 368 O GLY A 35 109.299 137.197 89.968 1.00 0.00 O ATOM 0 H GLY A 35 108.408 133.945 90.153 1.00 0.00 H new ATOM 0 HA2 GLY A 35 107.987 135.406 87.800 1.00 0.00 H new ATOM 0 HA3 GLY A 35 106.948 135.281 89.206 1.00 0.00 H new ATOM 372 N CYS A 36 107.472 137.873 88.833 1.00 0.00 N ATOM 373 CA CYS A 36 107.545 139.263 89.241 1.00 0.00 C ATOM 374 C CYS A 36 107.439 139.361 90.753 1.00 0.00 C ATOM 375 O CYS A 36 106.396 139.052 91.330 1.00 0.00 O ATOM 376 CB CYS A 36 106.431 140.100 88.618 1.00 0.00 C ATOM 377 SG CYS A 36 106.761 141.840 88.461 1.00 0.00 S ATOM 0 H CYS A 36 106.714 137.677 88.179 1.00 0.00 H new ATOM 0 HA CYS A 36 108.503 139.652 88.896 1.00 0.00 H new ATOM 0 HB2 CYS A 36 106.214 139.700 87.627 1.00 0.00 H new ATOM 0 HB3 CYS A 36 105.530 139.974 89.218 1.00 0.00 H new ATOM 0 HG CYS A 36 106.104 142.316 87.446 1.00 0.00 H new ATOM 382 N TRP A 37 108.520 139.831 91.374 1.00 0.00 N ATOM 383 CA TRP A 37 108.614 140.084 92.799 1.00 0.00 C ATOM 384 C TRP A 37 107.463 140.958 93.292 1.00 0.00 C ATOM 385 O TRP A 37 107.006 140.799 94.423 1.00 0.00 O ATOM 386 CB TRP A 37 109.953 140.769 93.080 1.00 0.00 C ATOM 387 CG TRP A 37 110.603 140.411 94.369 1.00 0.00 C ATOM 388 CD1 TRP A 37 111.314 139.282 94.560 1.00 0.00 C ATOM 389 CD2 TRP A 37 110.644 141.140 95.629 1.00 0.00 C ATOM 390 NE1 TRP A 37 111.819 139.263 95.843 1.00 0.00 N ATOM 391 CE2 TRP A 37 111.436 140.390 96.547 1.00 0.00 C ATOM 392 CE3 TRP A 37 110.108 142.362 96.088 1.00 0.00 C ATOM 393 CZ2 TRP A 37 111.683 140.833 97.855 1.00 0.00 C ATOM 394 CZ3 TRP A 37 110.368 142.825 97.392 1.00 0.00 C ATOM 395 CH2 TRP A 37 111.163 142.069 98.271 1.00 0.00 C ATOM 0 H TRP A 37 109.382 140.052 90.875 1.00 0.00 H new ATOM 0 HA TRP A 37 108.551 139.136 93.333 1.00 0.00 H new ATOM 0 HB2 TRP A 37 110.640 140.529 92.269 1.00 0.00 H new ATOM 0 HB3 TRP A 37 109.800 141.848 93.059 1.00 0.00 H new ATOM 0 HD1 TRP A 37 111.465 138.510 93.821 1.00 0.00 H new ATOM 0 HE1 TRP A 37 112.399 138.515 96.223 1.00 0.00 H new ATOM 0 HE3 TRP A 37 109.488 142.952 95.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 112.267 140.230 98.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 109.954 143.767 97.719 1.00 0.00 H new ATOM 0 HH2 TRP A 37 111.373 142.438 99.264 1.00 0.00 H new ATOM 406 N LYS A 38 107.009 141.867 92.421 1.00 0.00 N ATOM 407 CA LYS A 38 106.088 142.934 92.736 1.00 0.00 C ATOM 408 C LYS A 38 104.675 142.652 92.257 1.00 0.00 C ATOM 409 O LYS A 38 103.753 142.606 93.069 1.00 0.00 O ATOM 410 CB LYS A 38 106.626 144.197 92.055 1.00 0.00 C ATOM 411 CG LYS A 38 105.996 145.489 92.578 1.00 0.00 C ATOM 412 CD LYS A 38 104.674 145.872 91.895 1.00 0.00 C ATOM 413 CE LYS A 38 104.141 147.225 92.384 1.00 0.00 C ATOM 414 NZ LYS A 38 105.113 148.316 92.190 1.00 0.00 N ATOM 0 H LYS A 38 107.293 141.868 91.441 1.00 0.00 H new ATOM 0 HA LYS A 38 106.024 143.045 93.818 1.00 0.00 H new ATOM 0 HB2 LYS A 38 107.706 144.245 92.198 1.00 0.00 H new ATOM 0 HB3 LYS A 38 106.449 144.125 90.982 1.00 0.00 H new ATOM 0 HG2 LYS A 38 105.821 145.386 93.649 1.00 0.00 H new ATOM 0 HG3 LYS A 38 106.708 146.304 92.448 1.00 0.00 H new ATOM 0 HD2 LYS A 38 104.822 145.910 90.816 1.00 0.00 H new ATOM 0 HD3 LYS A 38 103.930 145.099 92.088 1.00 0.00 H new ATOM 0 HE2 LYS A 38 103.220 147.464 91.851 1.00 0.00 H new ATOM 0 HE3 LYS A 38 103.888 147.152 93.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 104.632 149.232 92.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 105.867 148.240 92.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 105.527 148.247 91.239 1.00 0.00 H new ATOM 428 N CYS A 39 104.499 142.521 90.936 1.00 0.00 N ATOM 429 CA CYS A 39 103.162 142.490 90.358 1.00 0.00 C ATOM 430 C CYS A 39 102.537 141.095 90.457 1.00 0.00 C ATOM 431 O CYS A 39 101.322 140.963 90.331 1.00 0.00 O ATOM 432 CB CYS A 39 103.151 143.149 88.969 1.00 0.00 C ATOM 433 SG CYS A 39 103.147 142.060 87.533 1.00 0.00 S ATOM 0 H CYS A 39 105.258 142.436 90.260 1.00 0.00 H new ATOM 0 HA CYS A 39 102.488 143.108 90.951 1.00 0.00 H new ATOM 0 HB2 CYS A 39 102.272 143.790 88.908 1.00 0.00 H new ATOM 0 HB3 CYS A 39 104.024 143.798 88.897 1.00 0.00 H new ATOM 0 HG CYS A 39 104.042 142.463 86.680 1.00 0.00 H new ATOM 438 N GLY A 40 103.356 140.063 90.704 1.00 0.00 N ATOM 439 CA GLY A 40 102.865 138.735 91.049 1.00 0.00 C ATOM 440 C GLY A 40 102.631 137.805 89.863 1.00 0.00 C ATOM 441 O GLY A 40 102.470 136.604 90.073 1.00 0.00 O ATOM 0 H GLY A 40 104.373 140.132 90.669 1.00 0.00 H new ATOM 0 HA2 GLY A 40 103.579 138.264 91.725 1.00 0.00 H new ATOM 0 HA3 GLY A 40 101.929 138.841 91.598 1.00 0.00 H new ATOM 445 N LYS A 41 102.636 138.320 88.627 1.00 0.00 N ATOM 446 CA LYS A 41 102.635 137.454 87.454 1.00 0.00 C ATOM 447 C LYS A 41 103.973 136.732 87.382 1.00 0.00 C ATOM 448 O LYS A 41 104.928 137.117 88.050 1.00 0.00 O ATOM 449 CB LYS A 41 102.414 138.262 86.173 1.00 0.00 C ATOM 450 CG LYS A 41 100.984 138.796 86.106 1.00 0.00 C ATOM 451 CD LYS A 41 100.833 139.853 85.006 1.00 0.00 C ATOM 452 CE LYS A 41 99.420 140.448 84.965 1.00 0.00 C ATOM 453 NZ LYS A 41 98.397 139.447 84.610 1.00 0.00 N ATOM 0 H LYS A 41 102.641 139.319 88.420 1.00 0.00 H new ATOM 0 HA LYS A 41 101.820 136.736 87.542 1.00 0.00 H new ATOM 0 HB2 LYS A 41 103.119 139.093 86.136 1.00 0.00 H new ATOM 0 HB3 LYS A 41 102.614 137.635 85.304 1.00 0.00 H new ATOM 0 HG2 LYS A 41 100.295 137.973 85.919 1.00 0.00 H new ATOM 0 HG3 LYS A 41 100.710 139.228 87.068 1.00 0.00 H new ATOM 0 HD2 LYS A 41 101.557 140.651 85.170 1.00 0.00 H new ATOM 0 HD3 LYS A 41 101.065 139.405 84.040 1.00 0.00 H new ATOM 0 HE2 LYS A 41 99.182 140.877 85.938 1.00 0.00 H new ATOM 0 HE3 LYS A 41 99.393 141.263 84.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 97.473 139.914 84.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 98.652 138.994 83.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 98.343 138.726 85.357 1.00 0.00 H new ATOM 467 N GLU A 42 104.022 135.692 86.554 1.00 0.00 N ATOM 468 CA GLU A 42 105.210 134.862 86.368 1.00 0.00 C ATOM 469 C GLU A 42 105.609 134.694 84.904 1.00 0.00 C ATOM 470 O GLU A 42 106.651 134.101 84.629 1.00 0.00 O ATOM 471 CB GLU A 42 105.062 133.523 87.098 1.00 0.00 C ATOM 472 CG GLU A 42 103.944 132.668 86.503 1.00 0.00 C ATOM 473 CD GLU A 42 103.789 131.363 87.279 1.00 0.00 C ATOM 474 OE1 GLU A 42 104.686 130.504 87.130 1.00 0.00 O ATOM 475 OE2 GLU A 42 102.782 131.250 88.011 1.00 0.00 O ATOM 0 H GLU A 42 103.228 135.398 85.986 1.00 0.00 H new ATOM 0 HA GLU A 42 106.043 135.396 86.824 1.00 0.00 H new ATOM 0 HB2 GLU A 42 106.003 132.976 87.047 1.00 0.00 H new ATOM 0 HB3 GLU A 42 104.857 133.706 88.153 1.00 0.00 H new ATOM 0 HG2 GLU A 42 103.006 133.222 86.524 1.00 0.00 H new ATOM 0 HG3 GLU A 42 104.163 132.451 85.458 1.00 0.00 H new ATOM 482 N GLY A 43 104.841 135.261 83.964 1.00 0.00 N ATOM 483 CA GLY A 43 105.240 135.352 82.567 1.00 0.00 C ATOM 484 C GLY A 43 106.206 136.523 82.378 1.00 0.00 C ATOM 485 O GLY A 43 105.974 137.378 81.525 1.00 0.00 O ATOM 0 H GLY A 43 103.926 135.668 84.158 1.00 0.00 H new ATOM 0 HA2 GLY A 43 105.716 134.422 82.254 1.00 0.00 H new ATOM 0 HA3 GLY A 43 104.361 135.488 81.937 1.00 0.00 H new ATOM 489 N HIS A 44 107.259 136.545 83.207 1.00 0.00 N ATOM 490 CA HIS A 44 108.330 137.524 83.340 1.00 0.00 C ATOM 491 C HIS A 44 108.886 137.481 84.762 1.00 0.00 C ATOM 492 O HIS A 44 108.225 136.994 85.679 1.00 0.00 O ATOM 493 CB HIS A 44 107.903 138.957 83.011 1.00 0.00 C ATOM 494 CG HIS A 44 106.769 139.532 83.824 1.00 0.00 C ATOM 495 ND1 HIS A 44 105.467 139.598 83.387 1.00 0.00 N ATOM 496 CD2 HIS A 44 106.718 140.116 85.061 1.00 0.00 C ATOM 497 CE1 HIS A 44 104.786 140.272 84.331 1.00 0.00 C ATOM 498 NE2 HIS A 44 105.519 140.726 85.362 1.00 0.00 N ATOM 0 H HIS A 44 107.389 135.785 83.875 1.00 0.00 H new ATOM 0 HA HIS A 44 109.090 137.248 82.609 1.00 0.00 H new ATOM 0 HB2 HIS A 44 108.770 139.606 83.131 1.00 0.00 H new ATOM 0 HB3 HIS A 44 107.620 138.994 81.959 1.00 0.00 H new ATOM 0 HD1 HIS A 44 105.092 139.213 82.520 1.00 0.00 H new ATOM 0 HD2 HIS A 44 107.552 140.100 85.747 1.00 0.00 H new ATOM 0 HE1 HIS A 44 103.721 140.437 84.265 1.00 0.00 H new ATOM 506 N GLN A 45 110.090 138.040 84.932 1.00 0.00 N ATOM 507 CA GLN A 45 110.724 138.239 86.232 1.00 0.00 C ATOM 508 C GLN A 45 110.529 139.685 86.698 1.00 0.00 C ATOM 509 O GLN A 45 109.798 140.471 86.101 1.00 0.00 O ATOM 510 CB GLN A 45 112.210 137.835 86.186 1.00 0.00 C ATOM 511 CG GLN A 45 113.049 138.864 85.433 1.00 0.00 C ATOM 512 CD GLN A 45 114.424 138.346 85.025 1.00 0.00 C ATOM 513 OE1 GLN A 45 115.094 137.675 85.806 1.00 0.00 O ATOM 514 NE2 GLN A 45 114.859 138.674 83.807 1.00 0.00 N ATOM 0 H GLN A 45 110.658 138.371 84.152 1.00 0.00 H new ATOM 0 HA GLN A 45 110.245 137.590 86.965 1.00 0.00 H new ATOM 0 HB2 GLN A 45 112.590 137.728 87.202 1.00 0.00 H new ATOM 0 HB3 GLN A 45 112.308 136.862 85.705 1.00 0.00 H new ATOM 0 HG2 GLN A 45 112.508 139.179 84.540 1.00 0.00 H new ATOM 0 HG3 GLN A 45 113.173 139.748 86.059 1.00 0.00 H new ATOM 0 HE21 GLN A 45 114.271 139.233 83.189 1.00 0.00 H new ATOM 0 HE22 GLN A 45 115.780 138.366 83.494 1.00 0.00 H new ATOM 523 N MET A 46 111.211 140.036 87.783 1.00 0.00 N ATOM 524 CA MET A 46 111.046 141.299 88.486 1.00 0.00 C ATOM 525 C MET A 46 111.705 142.438 87.699 1.00 0.00 C ATOM 526 O MET A 46 111.143 143.525 87.579 1.00 0.00 O ATOM 527 CB MET A 46 111.580 141.104 89.916 1.00 0.00 C ATOM 528 CG MET A 46 113.108 141.100 90.041 1.00 0.00 C ATOM 529 SD MET A 46 113.721 140.756 91.714 1.00 0.00 S ATOM 530 CE MET A 46 113.331 142.318 92.549 1.00 0.00 C ATOM 0 H MET A 46 111.913 139.431 88.208 1.00 0.00 H new ATOM 0 HA MET A 46 110.000 141.595 88.565 1.00 0.00 H new ATOM 0 HB2 MET A 46 111.181 141.897 90.548 1.00 0.00 H new ATOM 0 HB3 MET A 46 111.196 140.161 90.306 1.00 0.00 H new ATOM 0 HG2 MET A 46 113.515 140.355 89.358 1.00 0.00 H new ATOM 0 HG3 MET A 46 113.489 142.069 89.719 1.00 0.00 H new ATOM 0 HE1 MET A 46 113.665 142.270 93.586 1.00 0.00 H new ATOM 0 HE2 MET A 46 113.839 143.138 92.042 1.00 0.00 H new ATOM 0 HE3 MET A 46 112.254 142.486 92.522 1.00 0.00 H new ATOM 540 N LYS A 47 112.880 142.150 87.129 1.00 0.00 N ATOM 541 CA LYS A 47 113.611 143.012 86.211 1.00 0.00 C ATOM 542 C LYS A 47 112.722 143.385 85.024 1.00 0.00 C ATOM 543 O LYS A 47 112.453 144.559 84.774 1.00 0.00 O ATOM 544 CB LYS A 47 114.902 142.323 85.712 1.00 0.00 C ATOM 545 CG LYS A 47 115.671 141.508 86.767 1.00 0.00 C ATOM 546 CD LYS A 47 117.026 140.991 86.256 1.00 0.00 C ATOM 547 CE LYS A 47 118.011 142.070 85.787 1.00 0.00 C ATOM 548 NZ LYS A 47 118.232 143.110 86.808 1.00 0.00 N ATOM 0 H LYS A 47 113.364 141.270 87.307 1.00 0.00 H new ATOM 0 HA LYS A 47 113.895 143.918 86.746 1.00 0.00 H new ATOM 0 HB2 LYS A 47 114.643 141.661 84.885 1.00 0.00 H new ATOM 0 HB3 LYS A 47 115.569 143.087 85.312 1.00 0.00 H new ATOM 0 HG2 LYS A 47 115.834 142.127 87.649 1.00 0.00 H new ATOM 0 HG3 LYS A 47 115.060 140.661 87.080 1.00 0.00 H new ATOM 0 HD2 LYS A 47 117.498 140.414 87.051 1.00 0.00 H new ATOM 0 HD3 LYS A 47 116.845 140.305 85.429 1.00 0.00 H new ATOM 0 HE2 LYS A 47 118.963 141.604 85.535 1.00 0.00 H new ATOM 0 HE3 LYS A 47 117.632 142.533 84.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 118.955 143.778 86.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 117.343 143.620 86.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 118.555 142.666 87.691 1.00 0.00 H new ATOM 562 N ASP A 48 112.275 142.346 84.315 1.00 0.00 N ATOM 563 CA ASP A 48 111.469 142.389 83.106 1.00 0.00 C ATOM 564 C ASP A 48 110.242 143.281 83.248 1.00 0.00 C ATOM 565 O ASP A 48 109.922 144.027 82.324 1.00 0.00 O ATOM 566 CB ASP A 48 110.972 140.970 82.810 1.00 0.00 C ATOM 567 CG ASP A 48 112.016 140.030 82.218 1.00 0.00 C ATOM 568 OD1 ASP A 48 113.213 140.394 82.227 1.00 0.00 O ATOM 569 OD2 ASP A 48 111.597 138.921 81.823 1.00 0.00 O ATOM 0 H ASP A 48 112.485 141.388 84.595 1.00 0.00 H new ATOM 0 HA ASP A 48 112.095 142.792 82.310 1.00 0.00 H new ATOM 0 HB2 ASP A 48 110.595 140.533 83.735 1.00 0.00 H new ATOM 0 HB3 ASP A 48 110.130 141.033 82.121 1.00 0.00 H new ATOM 574 N CYS A 49 109.529 143.162 84.375 1.00 0.00 N ATOM 575 CA CYS A 49 108.232 143.788 84.523 1.00 0.00 C ATOM 576 C CYS A 49 108.316 145.299 84.329 1.00 0.00 C ATOM 577 O CYS A 49 109.184 145.958 84.898 1.00 0.00 O ATOM 578 CB CYS A 49 107.602 143.487 85.869 1.00 0.00 C ATOM 579 SG CYS A 49 105.854 144.012 85.933 1.00 0.00 S ATOM 0 H CYS A 49 109.838 142.635 85.192 1.00 0.00 H new ATOM 0 HA CYS A 49 107.599 143.363 83.744 1.00 0.00 H new ATOM 0 HB2 CYS A 49 107.668 142.418 86.070 1.00 0.00 H new ATOM 0 HB3 CYS A 49 108.163 143.994 86.654 1.00 0.00 H new ATOM 0 HG CYS A 49 105.433 143.969 87.162 1.00 0.00 H new