USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 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 149:sc= -0.224 USER MOD Set 1.2: A 39 CYS SG : rot -96:sc= 0.235 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -1.5 K(o=-0.51,f=-3.6) USER MOD Set 1.4: A 49 CYS SG : rot 105:sc= 0.977 USER MOD Set 2.1: A 15 CYS SG : rot 173:sc= -2.05! USER MOD Set 2.2: A 17 ASN : amide:sc= -2.42 K(o=-7.1,f=-5.1!) USER MOD Set 2.3: A 18 CYS SG : rot -112:sc= -0.644 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.0908 K(o=-7.1,f=-8) USER MOD Set 2.5: A 28 CYS SG : rot 25:sc= -1.88 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0514 USER MOD Single : A 27 ASN : amide:sc=-0.00521 K(o=-0.0052,f=-0.64) USER MOD Single : A 33 LYS NZ :NH3+ -154:sc= 0.553 (180deg=0.237) USER MOD Single : A 34 LYS NZ :NH3+ -164:sc= 1.6 (180deg=1.26) USER MOD Single : A 38 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0429) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0.729 K(o=0.73,f=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 99.721 139.688 107.744 1.00 0.00 N ATOM 18 CA VAL A 13 101.125 139.836 107.383 1.00 0.00 C ATOM 19 C VAL A 13 101.460 138.903 106.236 1.00 0.00 C ATOM 20 O VAL A 13 100.972 137.777 106.204 1.00 0.00 O ATOM 21 CB VAL A 13 102.055 139.389 108.534 1.00 0.00 C ATOM 22 CG1 VAL A 13 103.518 139.823 108.320 1.00 0.00 C ATOM 23 CG2 VAL A 13 101.577 139.830 109.909 1.00 0.00 C ATOM 0 HA VAL A 13 101.272 140.888 107.137 1.00 0.00 H new ATOM 0 HB VAL A 13 102.013 138.300 108.508 1.00 0.00 H new ATOM 0 HG11 VAL A 13 104.125 139.482 109.159 1.00 0.00 H new ATOM 0 HG12 VAL A 13 103.896 139.385 107.397 1.00 0.00 H new ATOM 0 HG13 VAL A 13 103.569 140.910 108.253 1.00 0.00 H new ATOM 0 HG21 VAL A 13 102.278 139.481 110.667 1.00 0.00 H new ATOM 0 HG22 VAL A 13 101.518 140.918 109.942 1.00 0.00 H new ATOM 0 HG23 VAL A 13 100.591 139.407 110.104 1.00 0.00 H new ATOM 33 N LYS A 14 102.303 139.372 105.319 1.00 0.00 N ATOM 34 CA LYS A 14 102.926 138.537 104.324 1.00 0.00 C ATOM 35 C LYS A 14 104.164 139.211 103.783 1.00 0.00 C ATOM 36 O LYS A 14 104.426 140.399 103.971 1.00 0.00 O ATOM 37 CB LYS A 14 102.011 137.999 103.216 1.00 0.00 C ATOM 38 CG LYS A 14 101.802 138.980 102.066 1.00 0.00 C ATOM 39 CD LYS A 14 101.138 140.307 102.466 1.00 0.00 C ATOM 40 CE LYS A 14 99.729 140.068 103.028 1.00 0.00 C ATOM 41 NZ LYS A 14 99.034 141.323 103.354 1.00 0.00 N ATOM 0 H LYS A 14 102.568 140.355 105.255 1.00 0.00 H new ATOM 0 HA LYS A 14 103.208 137.625 104.850 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.436 137.076 102.822 1.00 0.00 H new ATOM 0 HB3 LYS A 14 101.042 137.746 103.647 1.00 0.00 H new ATOM 0 HG2 LYS A 14 102.768 139.196 101.611 1.00 0.00 H new ATOM 0 HG3 LYS A 14 101.190 138.499 101.303 1.00 0.00 H new ATOM 0 HD2 LYS A 14 101.750 140.814 103.212 1.00 0.00 H new ATOM 0 HD3 LYS A 14 101.081 140.965 101.599 1.00 0.00 H new ATOM 0 HE2 LYS A 14 99.141 139.509 102.300 1.00 0.00 H new ATOM 0 HE3 LYS A 14 99.798 139.451 103.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 98.088 141.109 103.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 99.579 141.846 104.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 98.942 141.902 102.495 1.00 0.00 H new ATOM 55 N CYS A 15 104.925 138.346 103.139 1.00 0.00 N ATOM 56 CA CYS A 15 106.262 138.546 102.672 1.00 0.00 C ATOM 57 C CYS A 15 106.226 138.903 101.187 1.00 0.00 C ATOM 58 O CYS A 15 105.483 138.314 100.409 1.00 0.00 O ATOM 59 CB CYS A 15 106.967 137.226 103.001 1.00 0.00 C ATOM 60 SG CYS A 15 108.688 137.128 102.554 1.00 0.00 S ATOM 0 H CYS A 15 104.584 137.411 102.916 1.00 0.00 H new ATOM 0 HA CYS A 15 106.799 139.373 103.136 1.00 0.00 H new ATOM 0 HB2 CYS A 15 106.880 137.048 104.073 1.00 0.00 H new ATOM 0 HB3 CYS A 15 106.435 136.418 102.499 1.00 0.00 H new ATOM 0 HG CYS A 15 109.197 136.029 103.027 1.00 0.00 H new ATOM 65 N PHE A 16 107.019 139.893 100.787 1.00 0.00 N ATOM 66 CA PHE A 16 107.157 140.274 99.388 1.00 0.00 C ATOM 67 C PHE A 16 107.983 139.217 98.660 1.00 0.00 C ATOM 68 O PHE A 16 107.620 138.744 97.586 1.00 0.00 O ATOM 69 CB PHE A 16 107.814 141.651 99.318 1.00 0.00 C ATOM 70 CG PHE A 16 107.070 142.702 100.119 1.00 0.00 C ATOM 71 CD1 PHE A 16 105.864 143.232 99.625 1.00 0.00 C ATOM 72 CD2 PHE A 16 107.554 143.118 101.374 1.00 0.00 C ATOM 73 CE1 PHE A 16 105.156 144.189 100.371 1.00 0.00 C ATOM 74 CE2 PHE A 16 106.844 144.073 102.122 1.00 0.00 C ATOM 75 CZ PHE A 16 105.648 144.612 101.619 1.00 0.00 C ATOM 0 H PHE A 16 107.584 140.453 101.426 1.00 0.00 H new ATOM 0 HA PHE A 16 106.183 140.332 98.902 1.00 0.00 H new ATOM 0 HB2 PHE A 16 108.838 141.579 99.686 1.00 0.00 H new ATOM 0 HB3 PHE A 16 107.871 141.968 98.277 1.00 0.00 H new ATOM 0 HD1 PHE A 16 105.482 142.902 98.670 1.00 0.00 H new ATOM 0 HD2 PHE A 16 108.472 142.703 101.762 1.00 0.00 H new ATOM 0 HE1 PHE A 16 104.234 144.600 99.986 1.00 0.00 H new ATOM 0 HE2 PHE A 16 107.218 144.393 103.084 1.00 0.00 H new ATOM 0 HZ PHE A 16 105.106 145.351 102.191 1.00 0.00 H new ATOM 85 N ASN A 17 109.084 138.845 99.309 1.00 0.00 N ATOM 86 CA ASN A 17 110.085 137.877 98.903 1.00 0.00 C ATOM 87 C ASN A 17 109.467 136.516 98.521 1.00 0.00 C ATOM 88 O ASN A 17 109.847 135.960 97.494 1.00 0.00 O ATOM 89 CB ASN A 17 111.101 137.823 100.058 1.00 0.00 C ATOM 90 CG ASN A 17 112.192 136.784 99.935 1.00 0.00 C ATOM 91 OD1 ASN A 17 113.361 137.094 99.732 1.00 0.00 O ATOM 92 ND2 ASN A 17 111.798 135.544 100.174 1.00 0.00 N ATOM 0 H ASN A 17 109.313 139.255 100.215 1.00 0.00 H new ATOM 0 HA ASN A 17 110.591 138.171 97.983 1.00 0.00 H new ATOM 0 HB2 ASN A 17 111.569 138.803 100.149 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.557 137.642 100.985 1.00 0.00 H new ATOM 0 HD21 ASN A 17 112.481 134.787 100.196 1.00 0.00 H new ATOM 0 HD22 ASN A 17 110.811 135.345 100.336 1.00 0.00 H new ATOM 99 N CYS A 18 108.536 135.981 99.332 1.00 0.00 N ATOM 100 CA CYS A 18 107.914 134.663 99.143 1.00 0.00 C ATOM 101 C CYS A 18 106.392 134.601 99.435 1.00 0.00 C ATOM 102 O CYS A 18 105.770 133.598 99.096 1.00 0.00 O ATOM 103 CB CYS A 18 108.646 133.609 99.980 1.00 0.00 C ATOM 104 SG CYS A 18 108.219 133.552 101.734 1.00 0.00 S ATOM 0 H CYS A 18 108.188 136.468 100.158 1.00 0.00 H new ATOM 0 HA CYS A 18 108.013 134.455 98.078 1.00 0.00 H new ATOM 0 HB2 CYS A 18 108.448 132.629 99.547 1.00 0.00 H new ATOM 0 HB3 CYS A 18 109.718 133.786 99.893 1.00 0.00 H new ATOM 0 HG CYS A 18 109.235 133.948 102.441 1.00 0.00 H new ATOM 109 N GLY A 19 105.804 135.619 100.090 1.00 0.00 N ATOM 110 CA GLY A 19 104.440 135.680 100.647 1.00 0.00 C ATOM 111 C GLY A 19 103.824 134.355 101.068 1.00 0.00 C ATOM 112 O GLY A 19 102.845 133.905 100.478 1.00 0.00 O ATOM 0 H GLY A 19 106.310 136.489 100.257 1.00 0.00 H new ATOM 0 HA2 GLY A 19 104.454 136.342 101.513 1.00 0.00 H new ATOM 0 HA3 GLY A 19 103.788 136.140 99.905 1.00 0.00 H new ATOM 116 N LYS A 20 104.367 133.790 102.150 1.00 0.00 N ATOM 117 CA LYS A 20 103.792 132.641 102.852 1.00 0.00 C ATOM 118 C LYS A 20 102.948 132.967 104.089 1.00 0.00 C ATOM 119 O LYS A 20 102.598 132.125 104.916 1.00 0.00 O ATOM 120 CB LYS A 20 104.948 131.808 103.326 1.00 0.00 C ATOM 121 CG LYS A 20 105.714 131.194 102.164 1.00 0.00 C ATOM 122 CD LYS A 20 106.816 130.220 102.598 1.00 0.00 C ATOM 123 CE LYS A 20 106.250 129.011 103.352 1.00 0.00 C ATOM 124 NZ LYS A 20 107.285 127.991 103.601 1.00 0.00 N ATOM 0 H LYS A 20 105.234 134.125 102.570 1.00 0.00 H new ATOM 0 HA LYS A 20 103.120 132.155 102.145 1.00 0.00 H new ATOM 0 HB2 LYS A 20 105.622 132.425 103.920 1.00 0.00 H new ATOM 0 HB3 LYS A 20 104.582 131.016 103.979 1.00 0.00 H new ATOM 0 HG2 LYS A 20 105.013 130.670 101.515 1.00 0.00 H new ATOM 0 HG3 LYS A 20 106.160 131.993 101.572 1.00 0.00 H new ATOM 0 HD2 LYS A 20 107.362 129.876 101.720 1.00 0.00 H new ATOM 0 HD3 LYS A 20 107.531 130.742 103.234 1.00 0.00 H new ATOM 0 HE2 LYS A 20 105.827 129.340 104.301 1.00 0.00 H new ATOM 0 HE3 LYS A 20 105.436 128.571 102.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 106.866 127.189 104.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 107.671 127.660 102.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 108.049 128.404 104.172 1.00 0.00 H new ATOM 138 N GLU A 21 102.678 134.243 104.172 1.00 0.00 N ATOM 139 CA GLU A 21 102.092 135.019 105.243 1.00 0.00 C ATOM 140 C GLU A 21 102.855 134.868 106.564 1.00 0.00 C ATOM 141 O GLU A 21 103.767 134.053 106.707 1.00 0.00 O ATOM 142 CB GLU A 21 100.611 134.687 105.396 1.00 0.00 C ATOM 143 CG GLU A 21 99.822 135.099 104.159 1.00 0.00 C ATOM 144 CD GLU A 21 98.379 134.610 104.204 1.00 0.00 C ATOM 145 OE1 GLU A 21 98.193 133.375 104.183 1.00 0.00 O ATOM 146 OE2 GLU A 21 97.487 135.485 104.259 1.00 0.00 O ATOM 0 H GLU A 21 102.893 134.849 103.380 1.00 0.00 H new ATOM 0 HA GLU A 21 102.176 136.071 104.970 1.00 0.00 H new ATOM 0 HB2 GLU A 21 100.491 133.617 105.567 1.00 0.00 H new ATOM 0 HB3 GLU A 21 100.210 135.197 106.272 1.00 0.00 H new ATOM 0 HG2 GLU A 21 99.833 136.185 104.069 1.00 0.00 H new ATOM 0 HG3 GLU A 21 100.311 134.701 103.270 1.00 0.00 H new ATOM 153 N GLY A 22 102.469 135.698 107.535 1.00 0.00 N ATOM 154 CA GLY A 22 102.924 135.628 108.917 1.00 0.00 C ATOM 155 C GLY A 22 104.391 136.021 109.079 1.00 0.00 C ATOM 156 O GLY A 22 104.968 135.797 110.141 1.00 0.00 O ATOM 0 H GLY A 22 101.811 136.460 107.372 1.00 0.00 H new ATOM 0 HA2 GLY A 22 102.307 136.284 109.531 1.00 0.00 H new ATOM 0 HA3 GLY A 22 102.781 134.614 109.291 1.00 0.00 H new ATOM 160 N HIS A 23 104.981 136.624 108.041 1.00 0.00 N ATOM 161 CA HIS A 23 106.316 137.202 108.104 1.00 0.00 C ATOM 162 C HIS A 23 106.562 138.135 106.933 1.00 0.00 C ATOM 163 O HIS A 23 105.754 138.198 106.011 1.00 0.00 O ATOM 164 CB HIS A 23 107.420 136.139 108.222 1.00 0.00 C ATOM 165 CG HIS A 23 107.726 135.337 106.995 1.00 0.00 C ATOM 166 ND1 HIS A 23 106.981 134.277 106.529 1.00 0.00 N ATOM 167 CD2 HIS A 23 108.675 135.524 106.037 1.00 0.00 C ATOM 168 CE1 HIS A 23 107.579 133.881 105.394 1.00 0.00 C ATOM 169 NE2 HIS A 23 108.524 134.707 104.923 1.00 0.00 N ATOM 0 H HIS A 23 104.536 136.722 107.128 1.00 0.00 H new ATOM 0 HA HIS A 23 106.361 137.790 109.021 1.00 0.00 H new ATOM 0 HB2 HIS A 23 108.337 136.636 108.539 1.00 0.00 H new ATOM 0 HB3 HIS A 23 107.141 135.448 109.017 1.00 0.00 H new ATOM 0 HD1 HIS A 23 106.147 133.875 106.958 1.00 0.00 H new ATOM 0 HD2 HIS A 23 109.474 136.244 106.134 1.00 0.00 H new ATOM 0 HE1 HIS A 23 107.317 132.960 104.895 1.00 0.00 H new ATOM 177 N THR A 24 107.688 138.843 106.986 1.00 0.00 N ATOM 178 CA THR A 24 108.079 139.852 106.012 1.00 0.00 C ATOM 179 C THR A 24 109.329 139.436 105.246 1.00 0.00 C ATOM 180 O THR A 24 110.031 138.507 105.632 1.00 0.00 O ATOM 181 CB THR A 24 108.376 141.172 106.740 1.00 0.00 C ATOM 182 OG1 THR A 24 109.499 141.001 107.584 1.00 0.00 O ATOM 183 CG2 THR A 24 107.186 141.648 107.568 1.00 0.00 C ATOM 0 H THR A 24 108.373 138.724 107.732 1.00 0.00 H new ATOM 0 HA THR A 24 107.257 139.970 105.306 1.00 0.00 H new ATOM 0 HB THR A 24 108.580 141.931 105.984 1.00 0.00 H new ATOM 0 HG1 THR A 24 109.691 141.843 108.048 1.00 0.00 H new ATOM 0 HG21 THR A 24 107.440 142.584 108.065 1.00 0.00 H new ATOM 0 HG22 THR A 24 106.328 141.805 106.915 1.00 0.00 H new ATOM 0 HG23 THR A 24 106.939 140.895 108.316 1.00 0.00 H new ATOM 191 N ALA A 25 109.649 140.199 104.197 1.00 0.00 N ATOM 192 CA ALA A 25 110.897 140.077 103.456 1.00 0.00 C ATOM 193 C ALA A 25 112.132 140.393 104.311 1.00 0.00 C ATOM 194 O ALA A 25 113.249 140.195 103.836 1.00 0.00 O ATOM 195 CB ALA A 25 110.847 140.992 102.231 1.00 0.00 C ATOM 0 H ALA A 25 109.035 140.929 103.837 1.00 0.00 H new ATOM 0 HA ALA A 25 110.997 139.037 103.146 1.00 0.00 H new ATOM 0 HB1 ALA A 25 111.779 140.904 101.673 1.00 0.00 H new ATOM 0 HB2 ALA A 25 110.013 140.700 101.593 1.00 0.00 H new ATOM 0 HB3 ALA A 25 110.713 142.025 102.553 1.00 0.00 H new ATOM 201 N ARG A 26 111.957 140.893 105.544 1.00 0.00 N ATOM 202 CA ARG A 26 113.056 141.110 106.475 1.00 0.00 C ATOM 203 C ARG A 26 113.353 139.808 107.217 1.00 0.00 C ATOM 204 O ARG A 26 114.505 139.393 107.331 1.00 0.00 O ATOM 205 CB ARG A 26 112.683 142.225 107.462 1.00 0.00 C ATOM 206 CG ARG A 26 112.072 143.478 106.813 1.00 0.00 C ATOM 207 CD ARG A 26 113.063 144.268 105.948 1.00 0.00 C ATOM 208 NE ARG A 26 113.365 143.549 104.705 1.00 0.00 N ATOM 209 CZ ARG A 26 114.510 143.612 104.006 1.00 0.00 C ATOM 210 NH1 ARG A 26 115.412 144.574 104.247 1.00 0.00 N ATOM 211 NH2 ARG A 26 114.749 142.690 103.064 1.00 0.00 N ATOM 0 H ARG A 26 111.045 141.156 105.917 1.00 0.00 H new ATOM 0 HA ARG A 26 113.949 141.416 105.930 1.00 0.00 H new ATOM 0 HB2 ARG A 26 111.975 141.827 108.189 1.00 0.00 H new ATOM 0 HB3 ARG A 26 113.576 142.517 108.014 1.00 0.00 H new ATOM 0 HG2 ARG A 26 111.223 143.181 106.198 1.00 0.00 H new ATOM 0 HG3 ARG A 26 111.686 144.131 107.596 1.00 0.00 H new ATOM 0 HD2 ARG A 26 112.646 145.248 105.714 1.00 0.00 H new ATOM 0 HD3 ARG A 26 113.983 144.438 106.507 1.00 0.00 H new ATOM 0 HE ARG A 26 112.633 142.942 104.336 1.00 0.00 H new ATOM 0 HH11 ARG A 26 115.233 145.271 104.970 1.00 0.00 H new ATOM 0 HH12 ARG A 26 116.277 144.609 103.708 1.00 0.00 H new ATOM 0 HH21 ARG A 26 114.066 141.954 102.886 1.00 0.00 H new ATOM 0 HH22 ARG A 26 115.614 142.724 102.525 1.00 0.00 H new ATOM 225 N ASN A 27 112.291 139.175 107.719 1.00 0.00 N ATOM 226 CA ASN A 27 112.357 137.962 108.525 1.00 0.00 C ATOM 227 C ASN A 27 112.696 136.738 107.668 1.00 0.00 C ATOM 228 O ASN A 27 113.371 135.819 108.129 1.00 0.00 O ATOM 229 CB ASN A 27 110.995 137.747 109.196 1.00 0.00 C ATOM 230 CG ASN A 27 110.530 138.915 110.067 1.00 0.00 C ATOM 231 OD1 ASN A 27 111.301 139.815 110.394 1.00 0.00 O ATOM 232 ND2 ASN A 27 109.249 138.908 110.440 1.00 0.00 N ATOM 0 H ASN A 27 111.337 139.504 107.570 1.00 0.00 H new ATOM 0 HA ASN A 27 113.144 138.080 109.270 1.00 0.00 H new ATOM 0 HB2 ASN A 27 110.248 137.565 108.424 1.00 0.00 H new ATOM 0 HB3 ASN A 27 111.044 136.848 109.810 1.00 0.00 H new ATOM 0 HD21 ASN A 27 108.881 139.666 111.015 1.00 0.00 H new ATOM 0 HD22 ASN A 27 108.638 138.145 110.150 1.00 0.00 H new ATOM 239 N CYS A 28 112.179 136.724 106.435 1.00 0.00 N ATOM 240 CA CYS A 28 112.178 135.601 105.513 1.00 0.00 C ATOM 241 C CYS A 28 113.543 134.964 105.276 1.00 0.00 C ATOM 242 O CYS A 28 114.524 135.652 105.001 1.00 0.00 O ATOM 243 CB CYS A 28 111.653 136.074 104.165 1.00 0.00 C ATOM 244 SG CYS A 28 111.375 134.738 103.012 1.00 0.00 S ATOM 0 H CYS A 28 111.726 137.547 106.038 1.00 0.00 H new ATOM 0 HA CYS A 28 111.549 134.841 105.977 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.719 136.616 104.316 1.00 0.00 H new ATOM 0 HB3 CYS A 28 112.364 136.778 103.732 1.00 0.00 H new ATOM 0 HG CYS A 28 111.166 133.635 103.668 1.00 0.00 H new ATOM 249 N ARG A 29 113.550 133.626 105.319 1.00 0.00 N ATOM 250 CA ARG A 29 114.654 132.765 104.918 1.00 0.00 C ATOM 251 C ARG A 29 114.078 131.666 104.034 1.00 0.00 C ATOM 252 O ARG A 29 114.211 130.474 104.301 1.00 0.00 O ATOM 253 CB ARG A 29 115.414 132.256 106.144 1.00 0.00 C ATOM 254 CG ARG A 29 116.192 133.453 106.684 1.00 0.00 C ATOM 255 CD ARG A 29 116.964 133.120 107.963 1.00 0.00 C ATOM 256 NE ARG A 29 117.836 134.230 108.374 1.00 0.00 N ATOM 257 CZ ARG A 29 117.435 135.408 108.887 1.00 0.00 C ATOM 258 NH1 ARG A 29 116.136 135.685 109.072 1.00 0.00 N ATOM 259 NH2 ARG A 29 118.353 136.325 109.218 1.00 0.00 N ATOM 0 H ARG A 29 112.745 133.095 105.651 1.00 0.00 H new ATOM 0 HA ARG A 29 115.401 133.306 104.338 1.00 0.00 H new ATOM 0 HB2 ARG A 29 114.727 131.866 106.895 1.00 0.00 H new ATOM 0 HB3 ARG A 29 116.087 131.442 105.875 1.00 0.00 H new ATOM 0 HG2 ARG A 29 116.889 133.803 105.923 1.00 0.00 H new ATOM 0 HG3 ARG A 29 115.501 134.272 106.883 1.00 0.00 H new ATOM 0 HD2 ARG A 29 116.261 132.893 108.764 1.00 0.00 H new ATOM 0 HD3 ARG A 29 117.565 132.225 107.803 1.00 0.00 H new ATOM 0 HE ARG A 29 118.840 134.095 108.259 1.00 0.00 H new ATOM 0 HH11 ARG A 29 115.427 134.996 108.822 1.00 0.00 H new ATOM 0 HH12 ARG A 29 115.857 136.585 109.463 1.00 0.00 H new ATOM 0 HH21 ARG A 29 119.344 136.127 109.080 1.00 0.00 H new ATOM 0 HH22 ARG A 29 118.061 137.221 109.608 1.00 0.00 H new ATOM 273 N ALA A 30 113.425 132.137 102.970 1.00 0.00 N ATOM 274 CA ALA A 30 112.794 131.326 101.920 1.00 0.00 C ATOM 275 C ALA A 30 113.172 131.769 100.501 1.00 0.00 C ATOM 276 O ALA A 30 112.424 131.440 99.583 1.00 0.00 O ATOM 277 CB ALA A 30 111.262 131.401 102.046 1.00 0.00 C ATOM 0 H ALA A 30 113.315 133.138 102.807 1.00 0.00 H new ATOM 0 HA ALA A 30 113.159 130.310 102.067 1.00 0.00 H new ATOM 0 HB1 ALA A 30 110.803 130.797 101.264 1.00 0.00 H new ATOM 0 HB2 ALA A 30 110.958 131.023 103.022 1.00 0.00 H new ATOM 0 HB3 ALA A 30 110.939 132.437 101.942 1.00 0.00 H new ATOM 283 N PRO A 31 114.333 132.426 100.312 1.00 0.00 N ATOM 284 CA PRO A 31 114.771 133.119 99.098 1.00 0.00 C ATOM 285 C PRO A 31 113.713 133.778 98.198 1.00 0.00 C ATOM 286 O PRO A 31 112.511 133.686 98.425 1.00 0.00 O ATOM 287 CB PRO A 31 115.729 132.144 98.433 1.00 0.00 C ATOM 288 CG PRO A 31 116.528 131.710 99.671 1.00 0.00 C ATOM 289 CD PRO A 31 115.537 131.801 100.845 1.00 0.00 C ATOM 0 HA PRO A 31 115.259 134.057 99.363 1.00 0.00 H new ATOM 0 HB2 PRO A 31 115.216 131.312 97.950 1.00 0.00 H new ATOM 0 HB3 PRO A 31 116.352 132.617 97.674 1.00 0.00 H new ATOM 0 HG2 PRO A 31 116.911 130.696 99.557 1.00 0.00 H new ATOM 0 HG3 PRO A 31 117.389 132.359 99.831 1.00 0.00 H new ATOM 0 HD2 PRO A 31 115.317 130.812 101.247 1.00 0.00 H new ATOM 0 HD3 PRO A 31 115.953 132.391 101.661 1.00 0.00 H new ATOM 297 N ARG A 32 114.146 134.471 97.143 1.00 0.00 N ATOM 298 CA ARG A 32 113.242 135.315 96.391 1.00 0.00 C ATOM 299 C ARG A 32 112.553 134.521 95.286 1.00 0.00 C ATOM 300 O ARG A 32 112.971 133.424 94.920 1.00 0.00 O ATOM 301 CB ARG A 32 114.048 136.433 95.728 1.00 0.00 C ATOM 302 CG ARG A 32 114.789 137.375 96.681 1.00 0.00 C ATOM 303 CD ARG A 32 115.978 136.780 97.449 1.00 0.00 C ATOM 304 NE ARG A 32 116.946 137.815 97.840 1.00 0.00 N ATOM 305 CZ ARG A 32 116.829 138.663 98.877 1.00 0.00 C ATOM 306 NH1 ARG A 32 115.754 138.639 99.675 1.00 0.00 N ATOM 307 NH2 ARG A 32 117.806 139.549 99.116 1.00 0.00 N ATOM 0 H ARG A 32 115.107 134.459 96.800 1.00 0.00 H new ATOM 0 HA ARG A 32 112.493 135.714 97.075 1.00 0.00 H new ATOM 0 HB2 ARG A 32 114.776 135.980 95.055 1.00 0.00 H new ATOM 0 HB3 ARG A 32 113.372 137.027 95.113 1.00 0.00 H new ATOM 0 HG2 ARG A 32 115.148 138.229 96.106 1.00 0.00 H new ATOM 0 HG3 ARG A 32 114.072 137.758 97.407 1.00 0.00 H new ATOM 0 HD2 ARG A 32 115.616 136.266 98.339 1.00 0.00 H new ATOM 0 HD3 ARG A 32 116.474 136.033 96.829 1.00 0.00 H new ATOM 0 HE ARG A 32 117.788 137.898 97.270 1.00 0.00 H new ATOM 0 HH11 ARG A 32 115.005 137.969 99.501 1.00 0.00 H new ATOM 0 HH12 ARG A 32 115.684 139.291 100.457 1.00 0.00 H new ATOM 0 HH21 ARG A 32 118.629 139.576 98.514 1.00 0.00 H new ATOM 0 HH22 ARG A 32 117.727 140.197 99.900 1.00 0.00 H new ATOM 321 N LYS A 33 111.461 135.105 94.791 1.00 0.00 N ATOM 322 CA LYS A 33 110.535 134.479 93.865 1.00 0.00 C ATOM 323 C LYS A 33 110.881 134.822 92.415 1.00 0.00 C ATOM 324 O LYS A 33 111.669 135.729 92.148 1.00 0.00 O ATOM 325 CB LYS A 33 109.092 134.824 94.265 1.00 0.00 C ATOM 326 CG LYS A 33 108.719 136.310 94.199 1.00 0.00 C ATOM 327 CD LYS A 33 107.350 136.498 94.869 1.00 0.00 C ATOM 328 CE LYS A 33 106.856 137.937 94.711 1.00 0.00 C ATOM 329 NZ LYS A 33 105.672 138.211 95.541 1.00 0.00 N ATOM 0 H LYS A 33 111.194 136.058 95.036 1.00 0.00 H new ATOM 0 HA LYS A 33 110.627 133.395 93.926 1.00 0.00 H new ATOM 0 HB2 LYS A 33 108.413 134.269 93.618 1.00 0.00 H new ATOM 0 HB3 LYS A 33 108.923 134.471 95.282 1.00 0.00 H new ATOM 0 HG2 LYS A 33 109.474 136.913 94.704 1.00 0.00 H new ATOM 0 HG3 LYS A 33 108.683 136.646 93.163 1.00 0.00 H new ATOM 0 HD2 LYS A 33 106.628 135.811 94.428 1.00 0.00 H new ATOM 0 HD3 LYS A 33 107.422 136.248 95.928 1.00 0.00 H new ATOM 0 HE2 LYS A 33 107.656 138.626 94.983 1.00 0.00 H new ATOM 0 HE3 LYS A 33 106.616 138.124 93.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 105.119 138.981 95.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 105.085 137.355 95.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 105.975 138.492 96.496 1.00 0.00 H new ATOM 343 N LYS A 34 110.279 134.072 91.487 1.00 0.00 N ATOM 344 CA LYS A 34 110.618 134.074 90.064 1.00 0.00 C ATOM 345 C LYS A 34 109.842 135.102 89.268 1.00 0.00 C ATOM 346 O LYS A 34 110.362 135.789 88.392 1.00 0.00 O ATOM 347 CB LYS A 34 110.445 132.661 89.491 1.00 0.00 C ATOM 348 CG LYS A 34 109.027 132.063 89.463 1.00 0.00 C ATOM 349 CD LYS A 34 108.315 132.255 88.114 1.00 0.00 C ATOM 350 CE LYS A 34 106.903 131.662 88.191 1.00 0.00 C ATOM 351 NZ LYS A 34 106.145 131.855 86.941 1.00 0.00 N ATOM 0 H LYS A 34 109.521 133.429 91.714 1.00 0.00 H new ATOM 0 HA LYS A 34 111.663 134.371 89.974 1.00 0.00 H new ATOM 0 HB2 LYS A 34 110.826 132.665 88.470 1.00 0.00 H new ATOM 0 HB3 LYS A 34 111.081 131.987 90.065 1.00 0.00 H new ATOM 0 HG2 LYS A 34 109.084 130.998 89.688 1.00 0.00 H new ATOM 0 HG3 LYS A 34 108.430 132.523 90.250 1.00 0.00 H new ATOM 0 HD2 LYS A 34 108.262 133.315 87.866 1.00 0.00 H new ATOM 0 HD3 LYS A 34 108.882 131.770 87.319 1.00 0.00 H new ATOM 0 HE2 LYS A 34 106.970 130.597 88.411 1.00 0.00 H new ATOM 0 HE3 LYS A 34 106.362 132.125 89.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 105.134 131.691 87.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 106.283 132.827 86.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 106.483 131.183 86.223 1.00 0.00 H new ATOM 365 N GLY A 35 108.580 135.169 89.641 1.00 0.00 N ATOM 366 CA GLY A 35 107.579 136.108 89.162 1.00 0.00 C ATOM 367 C GLY A 35 107.959 137.552 89.474 1.00 0.00 C ATOM 368 O GLY A 35 108.997 137.824 90.080 1.00 0.00 O ATOM 0 H GLY A 35 108.198 134.526 90.334 1.00 0.00 H new ATOM 0 HA2 GLY A 35 107.456 135.989 88.086 1.00 0.00 H new ATOM 0 HA3 GLY A 35 106.617 135.879 89.620 1.00 0.00 H new ATOM 372 N CYS A 36 107.088 138.485 89.078 1.00 0.00 N ATOM 373 CA CYS A 36 107.240 139.886 89.437 1.00 0.00 C ATOM 374 C CYS A 36 107.266 140.004 90.949 1.00 0.00 C ATOM 375 O CYS A 36 106.294 139.660 91.621 1.00 0.00 O ATOM 376 CB CYS A 36 106.136 140.795 88.894 1.00 0.00 C ATOM 377 SG CYS A 36 106.583 142.504 88.684 1.00 0.00 S ATOM 0 H CYS A 36 106.268 138.287 88.505 1.00 0.00 H new ATOM 0 HA CYS A 36 108.172 140.222 88.982 1.00 0.00 H new ATOM 0 HB2 CYS A 36 105.808 140.403 87.931 1.00 0.00 H new ATOM 0 HB3 CYS A 36 105.281 140.742 89.568 1.00 0.00 H new ATOM 0 HG CYS A 36 105.917 143.007 87.687 1.00 0.00 H new ATOM 382 N TRP A 37 108.385 140.504 91.469 1.00 0.00 N ATOM 383 CA TRP A 37 108.606 140.645 92.891 1.00 0.00 C ATOM 384 C TRP A 37 107.596 141.613 93.512 1.00 0.00 C ATOM 385 O TRP A 37 107.308 141.526 94.704 1.00 0.00 O ATOM 386 CB TRP A 37 110.042 141.117 93.122 1.00 0.00 C ATOM 387 CG TRP A 37 110.653 140.677 94.408 1.00 0.00 C ATOM 388 CD1 TRP A 37 111.303 139.507 94.573 1.00 0.00 C ATOM 389 CD2 TRP A 37 110.700 141.354 95.699 1.00 0.00 C ATOM 390 NE1 TRP A 37 111.768 139.410 95.868 1.00 0.00 N ATOM 391 CE2 TRP A 37 111.427 140.529 96.605 1.00 0.00 C ATOM 392 CE3 TRP A 37 110.209 142.580 96.199 1.00 0.00 C ATOM 393 CZ2 TRP A 37 111.661 140.906 97.936 1.00 0.00 C ATOM 394 CZ3 TRP A 37 110.458 142.976 97.526 1.00 0.00 C ATOM 395 CH2 TRP A 37 111.188 142.145 98.393 1.00 0.00 C ATOM 0 H TRP A 37 109.169 140.824 90.900 1.00 0.00 H new ATOM 0 HA TRP A 37 108.462 139.681 93.379 1.00 0.00 H new ATOM 0 HB2 TRP A 37 110.663 140.758 92.301 1.00 0.00 H new ATOM 0 HB3 TRP A 37 110.061 142.206 93.083 1.00 0.00 H new ATOM 0 HD1 TRP A 37 111.439 138.758 93.806 1.00 0.00 H new ATOM 0 HE1 TRP A 37 112.294 138.617 96.234 1.00 0.00 H new ATOM 0 HE3 TRP A 37 109.633 143.225 95.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 112.200 140.249 98.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 110.085 143.926 97.881 1.00 0.00 H new ATOM 0 HH2 TRP A 37 111.384 142.459 99.407 1.00 0.00 H new ATOM 406 N LYS A 38 107.074 142.528 92.683 1.00 0.00 N ATOM 407 CA LYS A 38 106.276 143.661 93.089 1.00 0.00 C ATOM 408 C LYS A 38 104.830 143.552 92.640 1.00 0.00 C ATOM 409 O LYS A 38 103.919 143.620 93.463 1.00 0.00 O ATOM 410 CB LYS A 38 106.899 144.896 92.427 1.00 0.00 C ATOM 411 CG LYS A 38 106.399 146.225 92.999 1.00 0.00 C ATOM 412 CD LYS A 38 105.070 146.754 92.429 1.00 0.00 C ATOM 413 CE LYS A 38 104.600 148.024 93.153 1.00 0.00 C ATOM 414 NZ LYS A 38 105.545 149.145 92.999 1.00 0.00 N ATOM 0 H LYS A 38 107.210 142.484 91.673 1.00 0.00 H new ATOM 0 HA LYS A 38 106.269 143.716 94.178 1.00 0.00 H new ATOM 0 HB2 LYS A 38 107.982 144.848 92.538 1.00 0.00 H new ATOM 0 HB3 LYS A 38 106.687 144.869 91.358 1.00 0.00 H new ATOM 0 HG2 LYS A 38 106.289 146.114 94.078 1.00 0.00 H new ATOM 0 HG3 LYS A 38 107.167 146.980 92.833 1.00 0.00 H new ATOM 0 HD2 LYS A 38 105.190 146.965 91.366 1.00 0.00 H new ATOM 0 HD3 LYS A 38 104.305 145.982 92.516 1.00 0.00 H new ATOM 0 HE2 LYS A 38 103.625 148.319 92.765 1.00 0.00 H new ATOM 0 HE3 LYS A 38 104.469 147.807 94.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 105.136 150.004 93.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 106.437 148.916 93.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 105.730 149.307 91.988 1.00 0.00 H new ATOM 428 N CYS A 39 104.626 143.448 91.321 1.00 0.00 N ATOM 429 CA CYS A 39 103.298 143.591 90.744 1.00 0.00 C ATOM 430 C CYS A 39 102.467 142.313 90.883 1.00 0.00 C ATOM 431 O CYS A 39 101.242 142.376 90.824 1.00 0.00 O ATOM 432 CB CYS A 39 103.410 144.195 89.336 1.00 0.00 C ATOM 433 SG CYS A 39 102.972 143.133 87.952 1.00 0.00 S ATOM 0 H CYS A 39 105.365 143.266 90.642 1.00 0.00 H new ATOM 0 HA CYS A 39 102.709 144.309 91.315 1.00 0.00 H new ATOM 0 HB2 CYS A 39 102.776 145.081 89.296 1.00 0.00 H new ATOM 0 HB3 CYS A 39 104.437 144.531 89.193 1.00 0.00 H new ATOM 0 HG CYS A 39 104.048 142.591 87.464 1.00 0.00 H new ATOM 438 N GLY A 40 103.126 141.166 91.094 1.00 0.00 N ATOM 439 CA GLY A 40 102.451 139.932 91.472 1.00 0.00 C ATOM 440 C GLY A 40 102.187 138.964 90.326 1.00 0.00 C ATOM 441 O GLY A 40 102.038 137.770 90.581 1.00 0.00 O ATOM 0 H GLY A 40 104.138 141.074 91.006 1.00 0.00 H new ATOM 0 HA2 GLY A 40 103.052 139.423 92.226 1.00 0.00 H new ATOM 0 HA3 GLY A 40 101.500 140.185 91.940 1.00 0.00 H new ATOM 445 N LYS A 41 102.146 139.438 89.073 1.00 0.00 N ATOM 446 CA LYS A 41 102.081 138.527 87.942 1.00 0.00 C ATOM 447 C LYS A 41 103.419 137.823 87.835 1.00 0.00 C ATOM 448 O LYS A 41 104.428 138.303 88.341 1.00 0.00 O ATOM 449 CB LYS A 41 101.736 139.266 86.653 1.00 0.00 C ATOM 450 CG LYS A 41 101.652 138.377 85.406 1.00 0.00 C ATOM 451 CD LYS A 41 100.894 139.031 84.243 1.00 0.00 C ATOM 452 CE LYS A 41 99.375 139.011 84.466 1.00 0.00 C ATOM 453 NZ LYS A 41 98.646 139.526 83.292 1.00 0.00 N ATOM 0 H LYS A 41 102.157 140.428 88.828 1.00 0.00 H new ATOM 0 HA LYS A 41 101.288 137.796 88.098 1.00 0.00 H new ATOM 0 HB2 LYS A 41 100.780 139.773 86.786 1.00 0.00 H new ATOM 0 HB3 LYS A 41 102.486 140.039 86.482 1.00 0.00 H new ATOM 0 HG2 LYS A 41 102.661 138.127 85.078 1.00 0.00 H new ATOM 0 HG3 LYS A 41 101.161 137.440 85.669 1.00 0.00 H new ATOM 0 HD2 LYS A 41 101.230 140.061 84.124 1.00 0.00 H new ATOM 0 HD3 LYS A 41 101.132 138.509 83.316 1.00 0.00 H new ATOM 0 HE2 LYS A 41 99.051 137.992 84.677 1.00 0.00 H new ATOM 0 HE3 LYS A 41 99.127 139.612 85.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 97.623 139.498 83.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 98.937 140.507 83.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 98.863 138.937 82.463 1.00 0.00 H new ATOM 467 N GLU A 42 103.389 136.671 87.181 1.00 0.00 N ATOM 468 CA GLU A 42 104.508 135.737 87.148 1.00 0.00 C ATOM 469 C GLU A 42 104.853 135.216 85.754 1.00 0.00 C ATOM 470 O GLU A 42 105.843 134.499 85.611 1.00 0.00 O ATOM 471 CB GLU A 42 104.275 134.605 88.149 1.00 0.00 C ATOM 472 CG GLU A 42 103.139 133.683 87.706 1.00 0.00 C ATOM 473 CD GLU A 42 103.056 132.464 88.613 1.00 0.00 C ATOM 474 OE1 GLU A 42 102.355 132.559 89.642 1.00 0.00 O ATOM 475 OE2 GLU A 42 103.719 131.463 88.260 1.00 0.00 O ATOM 0 H GLU A 42 102.577 136.353 86.651 1.00 0.00 H new ATOM 0 HA GLU A 42 105.393 136.299 87.448 1.00 0.00 H new ATOM 0 HB2 GLU A 42 105.191 134.025 88.262 1.00 0.00 H new ATOM 0 HB3 GLU A 42 104.041 135.026 89.127 1.00 0.00 H new ATOM 0 HG2 GLU A 42 102.194 134.225 87.728 1.00 0.00 H new ATOM 0 HG3 GLU A 42 103.301 133.366 86.676 1.00 0.00 H new ATOM 482 N GLY A 43 104.057 135.572 84.737 1.00 0.00 N ATOM 483 CA GLY A 43 104.403 135.324 83.346 1.00 0.00 C ATOM 484 C GLY A 43 105.743 135.989 83.029 1.00 0.00 C ATOM 485 O GLY A 43 106.594 135.396 82.371 1.00 0.00 O ATOM 0 H GLY A 43 103.159 136.039 84.863 1.00 0.00 H new ATOM 0 HA2 GLY A 43 104.464 134.252 83.161 1.00 0.00 H new ATOM 0 HA3 GLY A 43 103.626 135.717 82.691 1.00 0.00 H new ATOM 489 N HIS A 44 105.920 137.211 83.547 1.00 0.00 N ATOM 490 CA HIS A 44 107.179 137.937 83.555 1.00 0.00 C ATOM 491 C HIS A 44 107.843 137.848 84.922 1.00 0.00 C ATOM 492 O HIS A 44 107.203 137.489 85.910 1.00 0.00 O ATOM 493 CB HIS A 44 106.943 139.404 83.205 1.00 0.00 C ATOM 494 CG HIS A 44 105.985 140.152 84.101 1.00 0.00 C ATOM 495 ND1 HIS A 44 104.660 140.351 83.785 1.00 0.00 N ATOM 496 CD2 HIS A 44 106.125 140.790 85.309 1.00 0.00 C ATOM 497 CE1 HIS A 44 104.151 141.123 84.759 1.00 0.00 C ATOM 498 NE2 HIS A 44 105.024 141.524 85.696 1.00 0.00 N ATOM 0 H HIS A 44 105.160 137.732 83.985 1.00 0.00 H new ATOM 0 HA HIS A 44 107.835 137.485 82.811 1.00 0.00 H new ATOM 0 HB2 HIS A 44 107.903 139.920 83.222 1.00 0.00 H new ATOM 0 HB3 HIS A 44 106.570 139.458 82.182 1.00 0.00 H new ATOM 0 HD1 HIS A 44 104.164 139.985 82.973 1.00 0.00 H new ATOM 0 HD2 HIS A 44 107.023 140.722 85.906 1.00 0.00 H new ATOM 0 HE1 HIS A 44 103.108 141.403 84.786 1.00 0.00 H new ATOM 506 N GLN A 45 109.120 138.238 84.964 1.00 0.00 N ATOM 507 CA GLN A 45 109.884 138.356 86.194 1.00 0.00 C ATOM 508 C GLN A 45 109.924 139.816 86.645 1.00 0.00 C ATOM 509 O GLN A 45 109.306 140.704 86.064 1.00 0.00 O ATOM 510 CB GLN A 45 111.291 137.766 86.007 1.00 0.00 C ATOM 511 CG GLN A 45 112.165 138.694 85.171 1.00 0.00 C ATOM 512 CD GLN A 45 113.300 137.964 84.464 1.00 0.00 C ATOM 513 OE1 GLN A 45 114.361 137.748 85.047 1.00 0.00 O ATOM 514 NE2 GLN A 45 113.084 137.596 83.201 1.00 0.00 N ATOM 0 H GLN A 45 109.653 138.482 84.129 1.00 0.00 H new ATOM 0 HA GLN A 45 109.397 137.782 86.983 1.00 0.00 H new ATOM 0 HB2 GLN A 45 111.754 137.604 86.981 1.00 0.00 H new ATOM 0 HB3 GLN A 45 111.220 136.793 85.522 1.00 0.00 H new ATOM 0 HG2 GLN A 45 111.545 139.197 84.429 1.00 0.00 H new ATOM 0 HG3 GLN A 45 112.583 139.468 85.814 1.00 0.00 H new ATOM 0 HE21 GLN A 45 112.187 137.796 82.758 1.00 0.00 H new ATOM 0 HE22 GLN A 45 113.815 137.114 82.678 1.00 0.00 H new ATOM 523 N MET A 46 110.689 140.054 87.703 1.00 0.00 N ATOM 524 CA MET A 46 110.777 141.334 88.385 1.00 0.00 C ATOM 525 C MET A 46 111.509 142.362 87.517 1.00 0.00 C ATOM 526 O MET A 46 111.067 143.504 87.412 1.00 0.00 O ATOM 527 CB MET A 46 111.419 141.073 89.762 1.00 0.00 C ATOM 528 CG MET A 46 112.906 140.698 89.710 1.00 0.00 C ATOM 529 SD MET A 46 113.571 140.019 91.257 1.00 0.00 S ATOM 530 CE MET A 46 113.692 141.529 92.253 1.00 0.00 C ATOM 0 H MET A 46 111.283 139.338 88.121 1.00 0.00 H new ATOM 0 HA MET A 46 109.797 141.780 88.553 1.00 0.00 H new ATOM 0 HB2 MET A 46 111.304 141.965 90.378 1.00 0.00 H new ATOM 0 HB3 MET A 46 110.872 140.271 90.258 1.00 0.00 H new ATOM 0 HG2 MET A 46 113.055 139.968 88.915 1.00 0.00 H new ATOM 0 HG3 MET A 46 113.481 141.584 89.441 1.00 0.00 H new ATOM 0 HE1 MET A 46 114.086 141.284 93.239 1.00 0.00 H new ATOM 0 HE2 MET A 46 114.359 142.237 91.761 1.00 0.00 H new ATOM 0 HE3 MET A 46 112.703 141.976 92.358 1.00 0.00 H new ATOM 540 N LYS A 47 112.590 141.928 86.860 1.00 0.00 N ATOM 541 CA LYS A 47 113.352 142.703 85.890 1.00 0.00 C ATOM 542 C LYS A 47 112.451 143.187 84.752 1.00 0.00 C ATOM 543 O LYS A 47 112.398 144.376 84.446 1.00 0.00 O ATOM 544 CB LYS A 47 114.510 141.865 85.310 1.00 0.00 C ATOM 545 CG LYS A 47 115.233 140.960 86.318 1.00 0.00 C ATOM 546 CD LYS A 47 116.522 140.419 85.690 1.00 0.00 C ATOM 547 CE LYS A 47 117.198 139.406 86.619 1.00 0.00 C ATOM 548 NZ LYS A 47 118.400 138.824 85.996 1.00 0.00 N ATOM 0 H LYS A 47 112.968 140.991 86.999 1.00 0.00 H new ATOM 0 HA LYS A 47 113.764 143.569 86.408 1.00 0.00 H new ATOM 0 HB2 LYS A 47 114.119 141.244 84.504 1.00 0.00 H new ATOM 0 HB3 LYS A 47 115.240 142.542 84.866 1.00 0.00 H new ATOM 0 HG2 LYS A 47 115.465 141.520 87.224 1.00 0.00 H new ATOM 0 HG3 LYS A 47 114.585 140.134 86.611 1.00 0.00 H new ATOM 0 HD2 LYS A 47 116.295 139.947 84.734 1.00 0.00 H new ATOM 0 HD3 LYS A 47 117.205 141.243 85.485 1.00 0.00 H new ATOM 0 HE2 LYS A 47 117.471 139.894 87.555 1.00 0.00 H new ATOM 0 HE3 LYS A 47 116.494 138.612 86.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 118.835 138.142 86.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 118.134 138.338 85.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 119.081 139.580 85.782 1.00 0.00 H new ATOM 562 N ASP A 48 111.760 142.226 84.134 1.00 0.00 N ATOM 563 CA ASP A 48 110.906 142.387 82.968 1.00 0.00 C ATOM 564 C ASP A 48 109.822 143.440 83.167 1.00 0.00 C ATOM 565 O ASP A 48 109.535 144.205 82.247 1.00 0.00 O ATOM 566 CB ASP A 48 110.198 141.055 82.692 1.00 0.00 C ATOM 567 CG ASP A 48 111.057 139.983 82.031 1.00 0.00 C ATOM 568 OD1 ASP A 48 112.091 140.341 81.429 1.00 0.00 O ATOM 569 OD2 ASP A 48 110.666 138.801 82.165 1.00 0.00 O ATOM 0 H ASP A 48 111.787 141.259 84.458 1.00 0.00 H new ATOM 0 HA ASP A 48 111.547 142.703 82.145 1.00 0.00 H new ATOM 0 HB2 ASP A 48 109.819 140.662 83.635 1.00 0.00 H new ATOM 0 HB3 ASP A 48 109.334 141.247 82.056 1.00 0.00 H new ATOM 574 N CYS A 49 109.183 143.442 84.343 1.00 0.00 N ATOM 575 CA CYS A 49 107.990 144.232 84.570 1.00 0.00 C ATOM 576 C CYS A 49 108.208 145.725 84.312 1.00 0.00 C ATOM 577 O CYS A 49 109.247 146.288 84.650 1.00 0.00 O ATOM 578 CB CYS A 49 107.426 143.994 85.963 1.00 0.00 C ATOM 579 SG CYS A 49 105.770 144.737 86.197 1.00 0.00 S ATOM 0 H CYS A 49 109.484 142.897 85.151 1.00 0.00 H new ATOM 0 HA CYS A 49 107.254 143.894 83.840 1.00 0.00 H new ATOM 0 HB2 CYS A 49 107.367 142.921 86.147 1.00 0.00 H new ATOM 0 HB3 CYS A 49 108.112 144.407 86.703 1.00 0.00 H new ATOM 0 HG CYS A 49 104.868 143.801 86.180 1.00 0.00 H new