USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 411 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 17 LYS NZ :NH3+ 154:sc= -0.0262 (180deg=0) USER MOD Set 1.2: A 22 HIS : no HE2:sc= -1.41 K(o=-1.4,f=-2.7) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -120:sc= -0.136 (180deg=-0.52) USER MOD Single : A 7 SER OG : rot 130:sc= 0.0643 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 11 ASN : amide:sc= -1.92 K(o=-1.9,f=-4.2!) USER MOD Single : A 12 THR OG1 : rot -74:sc= 0.891 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 105:sc= 1.83 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.07 X(o=-2.1,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 28 SER OG : rot -90:sc= -2.58! USER MOD Single : A 31 ASN :FLIP amide:sc= -2.35 F(o=-4.1,f=-2.3) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS :FLIP no HE2:sc= -0.0602 F(o=-0.94,f=-0.06) USER MOD Single : A 40 HIS :FLIP no HD1:sc= 0.209 F(o=-1.5!,f=0.21) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.44 F(o=-2,f=-0.44) USER MOD Single : A 47 HIS : no HE2:sc= 0.126 K(o=0.13,f=-0.53) USER MOD Single : A 48 LYS NZ :NH3+ -160:sc= 0.047 (180deg=0.00598) USER MOD Single : A 53 GLN : amide:sc= 0.308 K(o=0.31,f=-2.5!) USER MOD Single : A 54 THR OG1 : rot -170:sc= -0.885 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.123 -1.678 1.331 1.00 52.24 N ATOM 2 CA LYS A 1 3.729 -1.272 0.069 1.00 45.35 C ATOM 3 C LYS A 1 4.549 -2.409 -0.532 1.00 74.54 C ATOM 4 O LYS A 1 4.978 -3.320 0.176 1.00 33.32 O ATOM 5 CB LYS A 1 4.619 -0.044 0.278 1.00 30.12 C ATOM 6 CG LYS A 1 4.523 0.975 -0.843 1.00 53.55 C ATOM 7 CD LYS A 1 5.358 2.210 -0.548 1.00 62.12 C ATOM 8 CE LYS A 1 6.072 2.711 -1.794 1.00 65.42 C ATOM 9 NZ LYS A 1 7.079 1.731 -2.288 1.00 23.42 N ATOM 0 H1 LYS A 1 2.570 -0.888 1.721 1.00 52.24 H new ATOM 0 H2 LYS A 1 2.497 -2.492 1.169 1.00 52.24 H new ATOM 0 H3 LYS A 1 3.869 -1.944 2.005 1.00 52.24 H new ATOM 0 HA LYS A 1 2.927 -1.019 -0.625 1.00 45.35 H new ATOM 0 HB2 LYS A 1 4.347 0.436 1.218 1.00 30.12 H new ATOM 0 HB3 LYS A 1 5.655 -0.369 0.374 1.00 30.12 H new ATOM 0 HG2 LYS A 1 4.858 0.523 -1.776 1.00 53.55 H new ATOM 0 HG3 LYS A 1 3.482 1.264 -0.985 1.00 53.55 H new ATOM 0 HD2 LYS A 1 4.717 2.998 -0.153 1.00 62.12 H new ATOM 0 HD3 LYS A 1 6.091 1.979 0.225 1.00 62.12 H new ATOM 0 HE2 LYS A 1 5.340 2.906 -2.578 1.00 65.42 H new ATOM 0 HE3 LYS A 1 6.564 3.658 -1.574 1.00 65.42 H new ATOM 0 HZ1 LYS A 1 8.022 2.170 -2.284 1.00 23.42 H new ATOM 0 HZ2 LYS A 1 7.084 0.896 -1.668 1.00 23.42 H new ATOM 0 HZ3 LYS A 1 6.836 1.442 -3.257 1.00 23.42 H new ATOM 23 N PHE A 2 4.763 -2.350 -1.843 1.00 23.25 N ATOM 24 CA PHE A 2 5.532 -3.376 -2.538 1.00 52.45 C ATOM 25 C PHE A 2 6.951 -2.892 -2.824 1.00 33.25 C ATOM 26 O PHE A 2 7.767 -3.623 -3.383 1.00 73.22 O ATOM 27 CB PHE A 2 4.840 -3.761 -3.847 1.00 73.34 C ATOM 28 CG PHE A 2 5.184 -2.857 -4.997 1.00 20.45 C ATOM 29 CD1 PHE A 2 6.334 -3.067 -5.740 1.00 25.24 C ATOM 30 CD2 PHE A 2 4.357 -1.798 -5.333 1.00 44.43 C ATOM 31 CE1 PHE A 2 6.654 -2.238 -6.798 1.00 1.51 C ATOM 32 CE2 PHE A 2 4.672 -0.965 -6.391 1.00 13.03 C ATOM 33 CZ PHE A 2 5.822 -1.184 -7.123 1.00 70.41 C ATOM 0 H PHE A 2 4.415 -1.603 -2.445 1.00 23.25 H new ATOM 0 HA PHE A 2 5.589 -4.252 -1.892 1.00 52.45 H new ATOM 0 HB2 PHE A 2 5.113 -4.784 -4.106 1.00 73.34 H new ATOM 0 HB3 PHE A 2 3.761 -3.748 -3.695 1.00 73.34 H new ATOM 0 HD1 PHE A 2 6.988 -3.889 -5.489 1.00 25.24 H new ATOM 0 HD2 PHE A 2 3.457 -1.621 -4.763 1.00 44.43 H new ATOM 0 HE1 PHE A 2 7.553 -2.414 -7.370 1.00 1.51 H new ATOM 0 HE2 PHE A 2 4.019 -0.143 -6.645 1.00 13.03 H new ATOM 0 HZ PHE A 2 6.071 -0.533 -7.948 1.00 70.41 H new ATOM 43 N GLY A 3 7.237 -1.653 -2.434 1.00 60.42 N ATOM 44 CA GLY A 3 8.557 -1.092 -2.657 1.00 32.34 C ATOM 45 C GLY A 3 9.643 -2.149 -2.660 1.00 22.31 C ATOM 46 O GLY A 3 9.661 -3.034 -1.805 1.00 2.42 O ATOM 0 H GLY A 3 6.579 -1.028 -1.968 1.00 60.42 H new ATOM 0 HA2 GLY A 3 8.567 -0.562 -3.610 1.00 32.34 H new ATOM 0 HA3 GLY A 3 8.772 -0.357 -1.881 1.00 32.34 H new ATOM 50 N GLY A 4 10.552 -2.059 -3.627 1.00 32.25 N ATOM 51 CA GLY A 4 11.633 -3.023 -3.721 1.00 11.35 C ATOM 52 C GLY A 4 12.999 -2.368 -3.667 1.00 61.23 C ATOM 53 O GLY A 4 13.107 -1.159 -3.464 1.00 62.51 O ATOM 0 H GLY A 4 10.559 -1.336 -4.346 1.00 32.25 H new ATOM 0 HA2 GLY A 4 11.546 -3.743 -2.907 1.00 11.35 H new ATOM 0 HA3 GLY A 4 11.538 -3.582 -4.652 1.00 11.35 H new ATOM 57 N GLU A 5 14.045 -3.169 -3.849 1.00 12.14 N ATOM 58 CA GLU A 5 15.411 -2.659 -3.817 1.00 73.35 C ATOM 59 C GLU A 5 16.058 -2.753 -5.196 1.00 70.12 C ATOM 60 O GLU A 5 15.691 -3.600 -6.011 1.00 33.43 O ATOM 61 CB GLU A 5 16.245 -3.435 -2.796 1.00 60.54 C ATOM 62 CG GLU A 5 17.032 -4.586 -3.402 1.00 10.33 C ATOM 63 CD GLU A 5 17.324 -5.685 -2.398 1.00 50.44 C ATOM 64 OE1 GLU A 5 18.495 -6.110 -2.309 1.00 50.32 O ATOM 65 OE2 GLU A 5 16.382 -6.119 -1.703 1.00 25.40 O ATOM 0 H GLU A 5 13.973 -4.172 -4.020 1.00 12.14 H new ATOM 0 HA GLU A 5 15.374 -1.610 -3.522 1.00 73.35 H new ATOM 0 HB2 GLU A 5 16.938 -2.749 -2.309 1.00 60.54 H new ATOM 0 HB3 GLU A 5 15.585 -3.825 -2.021 1.00 60.54 H new ATOM 0 HG2 GLU A 5 16.472 -5.003 -4.239 1.00 10.33 H new ATOM 0 HG3 GLU A 5 17.972 -4.207 -3.804 1.00 10.33 H new ATOM 72 N CYS A 6 17.023 -1.876 -5.451 1.00 22.11 N ATOM 73 CA CYS A 6 17.722 -1.858 -6.730 1.00 41.42 C ATOM 74 C CYS A 6 19.220 -2.071 -6.535 1.00 24.03 C ATOM 75 O CYS A 6 19.812 -1.558 -5.585 1.00 43.12 O ATOM 76 CB CYS A 6 17.475 -0.531 -7.451 1.00 54.01 C ATOM 77 SG CYS A 6 18.045 -0.507 -9.181 1.00 75.32 S ATOM 0 H CYS A 6 17.339 -1.168 -4.788 1.00 22.11 H new ATOM 0 HA CYS A 6 17.333 -2.674 -7.339 1.00 41.42 H new ATOM 0 HB2 CYS A 6 16.408 -0.311 -7.428 1.00 54.01 H new ATOM 0 HB3 CYS A 6 17.977 0.267 -6.903 1.00 54.01 H new ATOM 82 N SER A 7 19.827 -2.832 -7.440 1.00 43.42 N ATOM 83 CA SER A 7 21.256 -3.116 -7.366 1.00 35.30 C ATOM 84 C SER A 7 22.043 -2.190 -8.288 1.00 13.23 C ATOM 85 O SER A 7 21.518 -1.696 -9.287 1.00 12.24 O ATOM 86 CB SER A 7 21.526 -4.575 -7.738 1.00 63.23 C ATOM 87 OG SER A 7 22.916 -4.853 -7.733 1.00 72.34 O ATOM 0 H SER A 7 19.352 -3.263 -8.233 1.00 43.42 H new ATOM 0 HA SER A 7 21.584 -2.942 -6.341 1.00 35.30 H new ATOM 0 HB2 SER A 7 21.018 -5.233 -7.034 1.00 63.23 H new ATOM 0 HB3 SER A 7 21.113 -4.784 -8.725 1.00 63.23 H new ATOM 0 HG SER A 7 23.086 -5.660 -7.203 1.00 72.34 H new ATOM 93 N LEU A 8 23.305 -1.958 -7.945 1.00 62.34 N ATOM 94 CA LEU A 8 24.167 -1.091 -8.741 1.00 60.12 C ATOM 95 C LEU A 8 24.740 -1.843 -9.938 1.00 52.14 C ATOM 96 O LEU A 8 24.594 -1.413 -11.083 1.00 24.10 O ATOM 97 CB LEU A 8 25.304 -0.539 -7.879 1.00 61.44 C ATOM 98 CG LEU A 8 26.416 0.198 -8.627 1.00 20.51 C ATOM 99 CD1 LEU A 8 25.837 1.025 -9.764 1.00 63.22 C ATOM 100 CD2 LEU A 8 27.207 1.080 -7.672 1.00 33.21 C ATOM 0 H LEU A 8 23.754 -2.358 -7.121 1.00 62.34 H new ATOM 0 HA LEU A 8 23.564 -0.262 -9.111 1.00 60.12 H new ATOM 0 HB2 LEU A 8 24.877 0.141 -7.142 1.00 61.44 H new ATOM 0 HB3 LEU A 8 25.751 -1.367 -7.328 1.00 61.44 H new ATOM 0 HG LEU A 8 27.094 -0.542 -9.052 1.00 20.51 H new ATOM 0 HD11 LEU A 8 26.643 1.542 -10.285 1.00 63.22 H new ATOM 0 HD12 LEU A 8 25.316 0.370 -10.462 1.00 63.22 H new ATOM 0 HD13 LEU A 8 25.137 1.757 -9.362 1.00 63.22 H new ATOM 0 HD21 LEU A 8 27.994 1.597 -8.221 1.00 33.21 H new ATOM 0 HD22 LEU A 8 26.541 1.813 -7.217 1.00 33.21 H new ATOM 0 HD23 LEU A 8 27.654 0.463 -6.892 1.00 33.21 H new ATOM 112 N LYS A 9 25.390 -2.969 -9.667 1.00 61.41 N ATOM 113 CA LYS A 9 25.982 -3.784 -10.721 1.00 63.51 C ATOM 114 C LYS A 9 24.973 -4.793 -11.261 1.00 22.13 C ATOM 115 O LYS A 9 24.849 -4.974 -12.472 1.00 60.54 O ATOM 116 CB LYS A 9 27.219 -4.516 -10.194 1.00 72.23 C ATOM 117 CG LYS A 9 28.346 -3.586 -9.781 1.00 11.22 C ATOM 118 CD LYS A 9 28.732 -3.790 -8.325 1.00 54.42 C ATOM 119 CE LYS A 9 29.947 -2.957 -7.949 1.00 4.21 C ATOM 120 NZ LYS A 9 29.909 -2.533 -6.522 1.00 23.13 N ATOM 0 H LYS A 9 25.520 -3.339 -8.725 1.00 61.41 H new ATOM 0 HA LYS A 9 26.278 -3.122 -11.535 1.00 63.51 H new ATOM 0 HB2 LYS A 9 26.932 -5.128 -9.339 1.00 72.23 H new ATOM 0 HB3 LYS A 9 27.584 -5.196 -10.964 1.00 72.23 H new ATOM 0 HG2 LYS A 9 29.214 -3.760 -10.416 1.00 11.22 H new ATOM 0 HG3 LYS A 9 28.040 -2.551 -9.936 1.00 11.22 H new ATOM 0 HD2 LYS A 9 27.893 -3.521 -7.684 1.00 54.42 H new ATOM 0 HD3 LYS A 9 28.943 -4.845 -8.148 1.00 54.42 H new ATOM 0 HE2 LYS A 9 30.854 -3.534 -8.132 1.00 4.21 H new ATOM 0 HE3 LYS A 9 29.995 -2.076 -8.589 1.00 4.21 H new ATOM 0 HZ1 LYS A 9 30.754 -1.967 -6.305 1.00 23.13 H new ATOM 0 HZ2 LYS A 9 29.057 -1.961 -6.352 1.00 23.13 H new ATOM 0 HZ3 LYS A 9 29.889 -3.374 -5.910 1.00 23.13 H new ATOM 134 N HIS A 10 24.253 -5.446 -10.354 1.00 62.10 N ATOM 135 CA HIS A 10 23.253 -6.435 -10.740 1.00 30.21 C ATOM 136 C HIS A 10 21.895 -5.777 -10.961 1.00 14.53 C ATOM 137 O HIS A 10 20.858 -6.437 -10.907 1.00 40.13 O ATOM 138 CB HIS A 10 23.139 -7.520 -9.669 1.00 35.41 C ATOM 139 CG HIS A 10 24.455 -8.122 -9.283 1.00 13.13 C ATOM 140 ND1 HIS A 10 24.859 -9.375 -9.693 1.00 41.41 N ATOM 141 CD2 HIS A 10 25.461 -7.634 -8.520 1.00 61.31 C ATOM 142 CE1 HIS A 10 26.057 -9.632 -9.198 1.00 75.42 C ATOM 143 NE2 HIS A 10 26.445 -8.592 -8.483 1.00 34.00 N ATOM 0 H HIS A 10 24.343 -5.308 -9.347 1.00 62.10 H new ATOM 0 HA HIS A 10 23.572 -6.892 -11.677 1.00 30.21 H new ATOM 0 HB2 HIS A 10 22.669 -7.095 -8.782 1.00 35.41 H new ATOM 0 HB3 HIS A 10 22.480 -8.309 -10.032 1.00 35.41 H new ATOM 0 HD2 HIS A 10 25.486 -6.671 -8.031 1.00 61.31 H new ATOM 0 HE1 HIS A 10 26.623 -10.539 -9.352 1.00 75.42 H new ATOM 0 HE2 HIS A 10 27.331 -8.513 -7.984 1.00 34.00 H new ATOM 151 N ASN A 11 21.909 -4.471 -11.208 1.00 13.30 N ATOM 152 CA ASN A 11 20.678 -3.723 -11.435 1.00 54.44 C ATOM 153 C ASN A 11 19.478 -4.662 -11.522 1.00 44.30 C ATOM 154 O ASN A 11 19.062 -5.057 -12.612 1.00 12.15 O ATOM 155 CB ASN A 11 20.787 -2.898 -12.719 1.00 44.34 C ATOM 156 CG ASN A 11 19.670 -1.880 -12.850 1.00 63.43 C ATOM 157 OD1 ASN A 11 19.349 -1.168 -11.899 1.00 25.45 O ATOM 158 ND2 ASN A 11 19.072 -1.808 -14.034 1.00 31.05 N ATOM 0 H ASN A 11 22.759 -3.909 -11.256 1.00 13.30 H new ATOM 0 HA ASN A 11 20.531 -3.051 -10.590 1.00 54.44 H new ATOM 0 HB2 ASN A 11 21.748 -2.383 -12.736 1.00 44.34 H new ATOM 0 HB3 ASN A 11 20.768 -3.567 -13.580 1.00 44.34 H new ATOM 0 HD21 ASN A 11 18.314 -1.142 -14.183 1.00 31.05 H new ATOM 0 HD22 ASN A 11 19.371 -2.418 -14.794 1.00 31.05 H new ATOM 165 N THR A 12 18.926 -5.016 -10.366 1.00 1.23 N ATOM 166 CA THR A 12 17.775 -5.908 -10.310 1.00 25.52 C ATOM 167 C THR A 12 16.668 -5.325 -9.439 1.00 44.25 C ATOM 168 O THR A 12 16.901 -4.402 -8.657 1.00 74.45 O ATOM 169 CB THR A 12 18.166 -7.295 -9.763 1.00 52.40 C ATOM 170 OG1 THR A 12 19.234 -7.165 -8.818 1.00 60.52 O ATOM 171 CG2 THR A 12 18.590 -8.222 -10.892 1.00 11.10 C ATOM 0 H THR A 12 19.258 -4.698 -9.455 1.00 1.23 H new ATOM 0 HA THR A 12 17.410 -6.017 -11.331 1.00 25.52 H new ATOM 0 HB THR A 12 17.295 -7.726 -9.269 1.00 52.40 H new ATOM 0 HG1 THR A 12 20.071 -6.982 -9.294 1.00 60.52 H new ATOM 0 HG21 THR A 12 18.861 -9.195 -10.482 1.00 11.10 H new ATOM 0 HG22 THR A 12 17.765 -8.342 -11.594 1.00 11.10 H new ATOM 0 HG23 THR A 12 19.448 -7.795 -11.411 1.00 11.10 H new ATOM 179 N CYS A 13 15.464 -5.868 -9.579 1.00 52.02 N ATOM 180 CA CYS A 13 14.320 -5.402 -8.805 1.00 54.45 C ATOM 181 C CYS A 13 13.755 -6.524 -7.939 1.00 3.43 C ATOM 182 O CYS A 13 13.469 -7.617 -8.427 1.00 73.21 O ATOM 183 CB CYS A 13 13.231 -4.866 -9.738 1.00 2.12 C ATOM 184 SG CYS A 13 13.414 -3.103 -10.158 1.00 51.21 S ATOM 0 H CYS A 13 15.255 -6.632 -10.222 1.00 52.02 H new ATOM 0 HA CYS A 13 14.659 -4.598 -8.152 1.00 54.45 H new ATOM 0 HB2 CYS A 13 13.236 -5.450 -10.658 1.00 2.12 H new ATOM 0 HB3 CYS A 13 12.259 -5.018 -9.269 1.00 2.12 H new ATOM 189 N THR A 14 13.598 -6.245 -6.648 1.00 52.13 N ATOM 190 CA THR A 14 13.069 -7.229 -5.713 1.00 20.42 C ATOM 191 C THR A 14 11.935 -6.643 -4.880 1.00 10.11 C ATOM 192 O THR A 14 12.152 -5.755 -4.055 1.00 45.34 O ATOM 193 CB THR A 14 14.167 -7.753 -4.768 1.00 1.11 C ATOM 194 OG1 THR A 14 15.283 -8.227 -5.529 1.00 45.12 O ATOM 195 CG2 THR A 14 13.635 -8.874 -3.888 1.00 15.32 C ATOM 0 H THR A 14 13.830 -5.345 -6.227 1.00 52.13 H new ATOM 0 HA THR A 14 12.687 -8.058 -6.309 1.00 20.42 H new ATOM 0 HB THR A 14 14.487 -6.931 -4.128 1.00 1.11 H new ATOM 0 HG1 THR A 14 15.977 -8.557 -4.921 1.00 45.12 H new ATOM 0 HG21 THR A 14 14.429 -9.227 -3.230 1.00 15.32 H new ATOM 0 HG22 THR A 14 12.804 -8.503 -3.288 1.00 15.32 H new ATOM 0 HG23 THR A 14 13.290 -9.696 -4.515 1.00 15.32 H new ATOM 203 N TYR A 15 10.725 -7.145 -5.100 1.00 0.12 N ATOM 204 CA TYR A 15 9.556 -6.669 -4.370 1.00 51.11 C ATOM 205 C TYR A 15 8.771 -7.836 -3.778 1.00 3.54 C ATOM 206 O TYR A 15 8.992 -8.993 -4.135 1.00 24.40 O ATOM 207 CB TYR A 15 8.652 -5.848 -5.292 1.00 65.21 C ATOM 208 CG TYR A 15 8.118 -6.631 -6.470 1.00 65.13 C ATOM 209 CD1 TYR A 15 6.802 -7.076 -6.494 1.00 64.24 C ATOM 210 CD2 TYR A 15 8.930 -6.927 -7.559 1.00 12.53 C ATOM 211 CE1 TYR A 15 6.310 -7.792 -7.568 1.00 61.43 C ATOM 212 CE2 TYR A 15 8.446 -7.641 -8.637 1.00 53.25 C ATOM 213 CZ TYR A 15 7.135 -8.072 -8.638 1.00 5.34 C ATOM 214 OH TYR A 15 6.650 -8.785 -9.710 1.00 11.33 O ATOM 0 H TYR A 15 10.528 -7.881 -5.778 1.00 0.12 H new ATOM 0 HA TYR A 15 9.903 -6.036 -3.553 1.00 51.11 H new ATOM 0 HB2 TYR A 15 7.813 -5.460 -4.714 1.00 65.21 H new ATOM 0 HB3 TYR A 15 9.209 -4.987 -5.661 1.00 65.21 H new ATOM 0 HD1 TYR A 15 6.153 -6.858 -5.659 1.00 64.24 H new ATOM 0 HD2 TYR A 15 9.957 -6.593 -7.562 1.00 12.53 H new ATOM 0 HE1 TYR A 15 5.285 -8.131 -7.570 1.00 61.43 H new ATOM 0 HE2 TYR A 15 9.090 -7.861 -9.475 1.00 53.25 H new ATOM 0 HH TYR A 15 6.492 -8.177 -10.462 1.00 11.33 H new ATOM 224 N LEU A 16 7.853 -7.522 -2.870 1.00 63.11 N ATOM 225 CA LEU A 16 7.034 -8.543 -2.227 1.00 15.02 C ATOM 226 C LEU A 16 5.550 -8.222 -2.374 1.00 34.30 C ATOM 227 O LEU A 16 5.091 -7.154 -1.969 1.00 33.25 O ATOM 228 CB LEU A 16 7.397 -8.659 -0.746 1.00 4.35 C ATOM 229 CG LEU A 16 7.173 -7.405 0.101 1.00 73.13 C ATOM 230 CD1 LEU A 16 5.930 -7.559 0.963 1.00 33.02 C ATOM 231 CD2 LEU A 16 8.392 -7.120 0.965 1.00 0.43 C ATOM 0 H LEU A 16 7.658 -6.569 -2.563 1.00 63.11 H new ATOM 0 HA LEU A 16 7.232 -9.495 -2.719 1.00 15.02 H new ATOM 0 HB2 LEU A 16 6.817 -9.474 -0.313 1.00 4.35 H new ATOM 0 HB3 LEU A 16 8.447 -8.941 -0.671 1.00 4.35 H new ATOM 0 HG LEU A 16 7.023 -6.559 -0.569 1.00 73.13 H new ATOM 0 HD11 LEU A 16 5.786 -6.658 1.559 1.00 33.02 H new ATOM 0 HD12 LEU A 16 5.061 -7.714 0.324 1.00 33.02 H new ATOM 0 HD13 LEU A 16 6.051 -8.416 1.625 1.00 33.02 H new ATOM 0 HD21 LEU A 16 8.215 -6.225 1.561 1.00 0.43 H new ATOM 0 HD22 LEU A 16 8.574 -7.966 1.627 1.00 0.43 H new ATOM 0 HD23 LEU A 16 9.262 -6.965 0.327 1.00 0.43 H new ATOM 243 N LYS A 17 4.803 -9.155 -2.955 1.00 72.11 N ATOM 244 CA LYS A 17 3.370 -8.975 -3.153 1.00 54.13 C ATOM 245 C LYS A 17 2.573 -9.808 -2.154 1.00 1.31 C ATOM 246 O LYS A 17 2.309 -10.987 -2.385 1.00 51.20 O ATOM 247 CB LYS A 17 2.979 -9.361 -4.581 1.00 72.45 C ATOM 248 CG LYS A 17 3.521 -10.712 -5.016 1.00 34.21 C ATOM 249 CD LYS A 17 2.431 -11.583 -5.618 1.00 15.03 C ATOM 250 CE LYS A 17 2.263 -11.317 -7.106 1.00 31.21 C ATOM 251 NZ LYS A 17 2.837 -12.414 -7.933 1.00 74.44 N ATOM 0 H LYS A 17 5.167 -10.044 -3.297 1.00 72.11 H new ATOM 0 HA LYS A 17 3.136 -7.923 -2.990 1.00 54.13 H new ATOM 0 HB2 LYS A 17 1.892 -9.372 -4.661 1.00 72.45 H new ATOM 0 HB3 LYS A 17 3.341 -8.596 -5.267 1.00 72.45 H new ATOM 0 HG2 LYS A 17 4.317 -10.568 -5.746 1.00 34.21 H new ATOM 0 HG3 LYS A 17 3.963 -11.221 -4.159 1.00 34.21 H new ATOM 0 HD2 LYS A 17 2.675 -12.634 -5.460 1.00 15.03 H new ATOM 0 HD3 LYS A 17 1.488 -11.394 -5.105 1.00 15.03 H new ATOM 0 HE2 LYS A 17 1.204 -11.204 -7.337 1.00 31.21 H new ATOM 0 HE3 LYS A 17 2.748 -10.376 -7.364 1.00 31.21 H new ATOM 0 HZ1 LYS A 17 2.351 -12.447 -8.852 1.00 74.44 H new ATOM 0 HZ2 LYS A 17 3.851 -12.241 -8.084 1.00 74.44 H new ATOM 0 HZ3 LYS A 17 2.710 -13.322 -7.442 1.00 74.44 H new ATOM 265 N GLY A 18 2.192 -9.185 -1.042 1.00 71.54 N ATOM 266 CA GLY A 18 1.428 -9.885 -0.026 1.00 1.44 C ATOM 267 C GLY A 18 2.304 -10.428 1.086 1.00 12.32 C ATOM 268 O GLY A 18 2.614 -9.720 2.044 1.00 74.13 O ATOM 0 H GLY A 18 2.399 -8.210 -0.827 1.00 71.54 H new ATOM 0 HA2 GLY A 18 0.686 -9.208 0.398 1.00 1.44 H new ATOM 0 HA3 GLY A 18 0.882 -10.707 -0.488 1.00 1.44 H new ATOM 272 N GLY A 19 2.703 -11.690 0.960 1.00 1.33 N ATOM 273 CA GLY A 19 3.543 -12.306 1.971 1.00 71.45 C ATOM 274 C GLY A 19 4.685 -13.101 1.369 1.00 1.30 C ATOM 275 O GLY A 19 5.173 -14.057 1.973 1.00 54.33 O ATOM 0 H GLY A 19 2.460 -12.296 0.177 1.00 1.33 H new ATOM 0 HA2 GLY A 19 3.947 -11.532 2.624 1.00 71.45 H new ATOM 0 HA3 GLY A 19 2.935 -12.963 2.593 1.00 71.45 H new ATOM 279 N LYS A 20 5.113 -12.706 0.175 1.00 63.54 N ATOM 280 CA LYS A 20 6.205 -13.388 -0.511 1.00 2.24 C ATOM 281 C LYS A 20 6.987 -12.416 -1.388 1.00 63.15 C ATOM 282 O LYS A 20 6.420 -11.484 -1.956 1.00 1.41 O ATOM 283 CB LYS A 20 5.662 -14.537 -1.362 1.00 72.25 C ATOM 284 CG LYS A 20 4.608 -14.104 -2.367 1.00 32.43 C ATOM 285 CD LYS A 20 3.395 -15.019 -2.331 1.00 52.11 C ATOM 286 CE LYS A 20 2.612 -14.856 -1.037 1.00 54.35 C ATOM 287 NZ LYS A 20 1.787 -16.058 -0.733 1.00 0.21 N ATOM 0 H LYS A 20 4.720 -11.917 -0.338 1.00 63.54 H new ATOM 0 HA LYS A 20 6.880 -13.792 0.244 1.00 2.24 H new ATOM 0 HB2 LYS A 20 6.489 -15.006 -1.895 1.00 72.25 H new ATOM 0 HB3 LYS A 20 5.236 -15.295 -0.705 1.00 72.25 H new ATOM 0 HG2 LYS A 20 4.299 -13.080 -2.154 1.00 32.43 H new ATOM 0 HG3 LYS A 20 5.037 -14.106 -3.369 1.00 32.43 H new ATOM 0 HD2 LYS A 20 2.747 -14.800 -3.180 1.00 52.11 H new ATOM 0 HD3 LYS A 20 3.716 -16.055 -2.435 1.00 52.11 H new ATOM 0 HE2 LYS A 20 3.304 -14.673 -0.215 1.00 54.35 H new ATOM 0 HE3 LYS A 20 1.966 -13.981 -1.111 1.00 54.35 H new ATOM 0 HZ1 LYS A 20 1.269 -15.908 0.156 1.00 0.21 H new ATOM 0 HZ2 LYS A 20 1.110 -16.219 -1.506 1.00 0.21 H new ATOM 0 HZ3 LYS A 20 2.406 -16.888 -0.637 1.00 0.21 H new ATOM 301 N ASN A 21 8.293 -12.642 -1.496 1.00 74.23 N ATOM 302 CA ASN A 21 9.152 -11.787 -2.306 1.00 42.43 C ATOM 303 C ASN A 21 9.388 -12.400 -3.683 1.00 54.44 C ATOM 304 O ASN A 21 9.321 -13.618 -3.852 1.00 53.44 O ATOM 305 CB ASN A 21 10.491 -11.559 -1.601 1.00 71.32 C ATOM 306 CG ASN A 21 10.449 -10.383 -0.646 1.00 15.45 C ATOM 307 OD1 ASN A 21 9.795 -10.438 0.396 1.00 14.31 O ATOM 308 ND2 ASN A 21 11.148 -9.310 -0.997 1.00 11.21 N ATOM 0 H ASN A 21 8.779 -13.410 -1.033 1.00 74.23 H new ATOM 0 HA ASN A 21 8.649 -10.829 -2.436 1.00 42.43 H new ATOM 0 HB2 ASN A 21 10.767 -12.459 -1.052 1.00 71.32 H new ATOM 0 HB3 ASN A 21 11.267 -11.390 -2.347 1.00 71.32 H new ATOM 0 HD21 ASN A 21 11.157 -8.488 -0.394 1.00 11.21 H new ATOM 0 HD22 ASN A 21 11.676 -9.308 -1.870 1.00 11.21 H new ATOM 315 N HIS A 22 9.664 -11.547 -4.665 1.00 62.22 N ATOM 316 CA HIS A 22 9.911 -12.005 -6.028 1.00 1.20 C ATOM 317 C HIS A 22 11.193 -11.392 -6.583 1.00 4.11 C ATOM 318 O HIS A 22 11.755 -10.466 -5.997 1.00 61.04 O ATOM 319 CB HIS A 22 8.729 -11.648 -6.930 1.00 44.12 C ATOM 320 CG HIS A 22 7.441 -12.286 -6.510 1.00 41.03 C ATOM 321 ND1 HIS A 22 6.773 -13.212 -7.283 1.00 22.41 N ATOM 322 CD2 HIS A 22 6.699 -12.128 -5.390 1.00 13.54 C ATOM 323 CE1 HIS A 22 5.675 -13.595 -6.656 1.00 52.15 C ATOM 324 NE2 HIS A 22 5.606 -12.952 -5.505 1.00 4.41 N ATOM 0 H HIS A 22 9.722 -10.536 -4.542 1.00 62.22 H new ATOM 0 HA HIS A 22 10.027 -13.089 -6.006 1.00 1.20 H new ATOM 0 HB2 HIS A 22 8.603 -10.565 -6.938 1.00 44.12 H new ATOM 0 HB3 HIS A 22 8.958 -11.950 -7.952 1.00 44.12 H new ATOM 0 HD1 HIS A 22 7.079 -13.549 -8.196 1.00 22.41 H new ATOM 0 HD2 HIS A 22 6.924 -11.475 -4.560 1.00 13.54 H new ATOM 0 HE1 HIS A 22 4.956 -14.312 -7.023 1.00 52.15 H new ATOM 332 N VAL A 23 11.652 -11.915 -7.716 1.00 32.34 N ATOM 333 CA VAL A 23 12.868 -11.420 -8.350 1.00 15.42 C ATOM 334 C VAL A 23 12.618 -11.059 -9.810 1.00 31.11 C ATOM 335 O VAL A 23 11.988 -11.816 -10.549 1.00 30.14 O ATOM 336 CB VAL A 23 14.003 -12.458 -8.276 1.00 13.15 C ATOM 337 CG1 VAL A 23 15.247 -11.940 -8.981 1.00 20.31 C ATOM 338 CG2 VAL A 23 14.308 -12.810 -6.828 1.00 22.15 C ATOM 0 H VAL A 23 11.200 -12.682 -8.214 1.00 32.34 H new ATOM 0 HA VAL A 23 13.168 -10.526 -7.804 1.00 15.42 H new ATOM 0 HB VAL A 23 13.677 -13.365 -8.786 1.00 13.15 H new ATOM 0 HG11 VAL A 23 16.038 -12.687 -8.918 1.00 20.31 H new ATOM 0 HG12 VAL A 23 15.016 -11.743 -10.028 1.00 20.31 H new ATOM 0 HG13 VAL A 23 15.579 -11.019 -8.503 1.00 20.31 H new ATOM 0 HG21 VAL A 23 15.112 -13.545 -6.794 1.00 22.15 H new ATOM 0 HG22 VAL A 23 14.614 -11.912 -6.292 1.00 22.15 H new ATOM 0 HG23 VAL A 23 13.416 -13.226 -6.359 1.00 22.15 H new ATOM 348 N VAL A 24 13.117 -9.897 -10.221 1.00 32.54 N ATOM 349 CA VAL A 24 12.950 -9.436 -11.594 1.00 33.34 C ATOM 350 C VAL A 24 14.152 -8.617 -12.048 1.00 63.14 C ATOM 351 O VAL A 24 14.801 -7.949 -11.244 1.00 52.04 O ATOM 352 CB VAL A 24 11.675 -8.586 -11.749 1.00 31.11 C ATOM 353 CG1 VAL A 24 10.466 -9.476 -11.995 1.00 41.14 C ATOM 354 CG2 VAL A 24 11.464 -7.714 -10.520 1.00 73.04 C ATOM 0 H VAL A 24 13.640 -9.258 -9.622 1.00 32.54 H new ATOM 0 HA VAL A 24 12.863 -10.325 -12.219 1.00 33.34 H new ATOM 0 HB VAL A 24 11.797 -7.933 -12.613 1.00 31.11 H new ATOM 0 HG11 VAL A 24 9.575 -8.858 -12.102 1.00 41.14 H new ATOM 0 HG12 VAL A 24 10.619 -10.053 -12.907 1.00 41.14 H new ATOM 0 HG13 VAL A 24 10.337 -10.156 -11.153 1.00 41.14 H new ATOM 0 HG21 VAL A 24 10.559 -7.120 -10.646 1.00 73.04 H new ATOM 0 HG22 VAL A 24 11.363 -8.347 -9.638 1.00 73.04 H new ATOM 0 HG23 VAL A 24 12.319 -7.050 -10.394 1.00 73.04 H new ATOM 364 N ASN A 25 14.444 -8.674 -13.344 1.00 0.51 N ATOM 365 CA ASN A 25 15.570 -7.936 -13.907 1.00 34.43 C ATOM 366 C ASN A 25 15.119 -6.580 -14.442 1.00 31.53 C ATOM 367 O ASN A 25 13.998 -6.435 -14.930 1.00 51.21 O ATOM 368 CB ASN A 25 16.228 -8.746 -15.026 1.00 13.30 C ATOM 369 CG ASN A 25 17.702 -8.427 -15.180 1.00 2.31 C ATOM 370 OD1 ASN A 25 18.563 -9.189 -14.740 1.00 31.20 O ATOM 371 ND2 ASN A 25 18.000 -7.295 -15.807 1.00 2.30 N ATOM 0 H ASN A 25 13.917 -9.223 -14.023 1.00 0.51 H new ATOM 0 HA ASN A 25 16.297 -7.769 -13.112 1.00 34.43 H new ATOM 0 HB2 ASN A 25 16.109 -9.810 -14.819 1.00 13.30 H new ATOM 0 HB3 ASN A 25 15.715 -8.545 -15.967 1.00 13.30 H new ATOM 0 HD21 ASN A 25 18.975 -7.027 -15.940 1.00 2.30 H new ATOM 0 HD22 ASN A 25 17.254 -6.693 -16.156 1.00 2.30 H new ATOM 378 N CYS A 26 16.000 -5.591 -14.347 1.00 2.53 N ATOM 379 CA CYS A 26 15.695 -4.246 -14.821 1.00 32.14 C ATOM 380 C CYS A 26 16.356 -3.982 -16.171 1.00 33.05 C ATOM 381 O CYS A 26 17.576 -4.064 -16.303 1.00 20.22 O ATOM 382 CB CYS A 26 16.160 -3.205 -13.800 1.00 71.24 C ATOM 383 SG CYS A 26 14.803 -2.383 -12.906 1.00 12.22 S ATOM 0 H CYS A 26 16.932 -5.695 -13.946 1.00 2.53 H new ATOM 0 HA CYS A 26 14.615 -4.167 -14.944 1.00 32.14 H new ATOM 0 HB2 CYS A 26 16.817 -3.689 -13.077 1.00 71.24 H new ATOM 0 HB3 CYS A 26 16.754 -2.448 -14.313 1.00 71.24 H new ATOM 388 N GLY A 27 15.539 -3.664 -17.171 1.00 5.11 N ATOM 389 CA GLY A 27 16.062 -3.392 -18.497 1.00 62.51 C ATOM 390 C GLY A 27 16.495 -1.950 -18.665 1.00 45.34 C ATOM 391 O GLY A 27 15.791 -1.151 -19.282 1.00 14.42 O ATOM 0 H GLY A 27 14.525 -3.590 -17.086 1.00 5.11 H new ATOM 0 HA2 GLY A 27 16.911 -4.048 -18.691 1.00 62.51 H new ATOM 0 HA3 GLY A 27 15.300 -3.628 -19.240 1.00 62.51 H new ATOM 395 N SER A 28 17.658 -1.614 -18.115 1.00 32.33 N ATOM 396 CA SER A 28 18.182 -0.256 -18.202 1.00 75.20 C ATOM 397 C SER A 28 18.756 0.016 -19.589 1.00 5.13 C ATOM 398 O SER A 28 19.593 -0.738 -20.085 1.00 12.00 O ATOM 399 CB SER A 28 19.258 -0.033 -17.138 1.00 41.33 C ATOM 400 OG SER A 28 20.093 1.061 -17.479 1.00 72.52 O ATOM 0 H SER A 28 18.255 -2.264 -17.604 1.00 32.33 H new ATOM 0 HA SER A 28 17.359 0.437 -18.026 1.00 75.20 H new ATOM 0 HB2 SER A 28 18.787 0.152 -16.173 1.00 41.33 H new ATOM 0 HB3 SER A 28 19.861 -0.935 -17.031 1.00 41.33 H new ATOM 0 HG SER A 28 20.853 0.740 -18.009 1.00 72.52 H new ATOM 406 N ALA A 29 18.301 1.100 -20.209 1.00 20.22 N ATOM 407 CA ALA A 29 18.771 1.474 -21.537 1.00 15.00 C ATOM 408 C ALA A 29 19.805 2.591 -21.459 1.00 4.31 C ATOM 409 O ALA A 29 20.977 2.388 -21.774 1.00 25.42 O ATOM 410 CB ALA A 29 17.599 1.897 -22.411 1.00 2.10 C ATOM 0 H ALA A 29 17.608 1.734 -19.813 1.00 20.22 H new ATOM 0 HA ALA A 29 19.249 0.603 -21.985 1.00 15.00 H new ATOM 0 HB1 ALA A 29 17.964 2.174 -23.400 1.00 2.10 H new ATOM 0 HB2 ALA A 29 16.896 1.069 -22.502 1.00 2.10 H new ATOM 0 HB3 ALA A 29 17.097 2.751 -21.957 1.00 2.10 H new ATOM 416 N ALA A 30 19.364 3.772 -21.038 1.00 0.01 N ATOM 417 CA ALA A 30 20.253 4.921 -20.917 1.00 53.14 C ATOM 418 C ALA A 30 20.591 5.202 -19.457 1.00 44.55 C ATOM 419 O ALA A 30 21.721 4.987 -19.020 1.00 72.10 O ATOM 420 CB ALA A 30 19.621 6.147 -21.560 1.00 73.23 C ATOM 0 H ALA A 30 18.396 3.958 -20.775 1.00 0.01 H new ATOM 0 HA ALA A 30 21.181 4.688 -21.439 1.00 53.14 H new ATOM 0 HB1 ALA A 30 20.296 6.998 -21.462 1.00 73.23 H new ATOM 0 HB2 ALA A 30 19.436 5.950 -22.616 1.00 73.23 H new ATOM 0 HB3 ALA A 30 18.678 6.373 -21.063 1.00 73.23 H new ATOM 426 N ASN A 31 19.605 5.686 -18.709 1.00 25.14 N ATOM 427 CA ASN A 31 19.800 5.998 -17.297 1.00 41.24 C ATOM 428 C ASN A 31 18.877 5.157 -16.422 1.00 34.23 C ATOM 429 O ASN A 31 18.820 5.339 -15.205 1.00 72.23 O ATOM 430 CB ASN A 31 19.547 7.486 -17.043 1.00 61.51 C ATOM 431 CG ASN A 31 18.501 8.062 -17.977 1.00 51.04 C ATOM 432 OD1 ASN A 31 17.355 7.396 -18.065 1.00 65.33 O flip ATOM 433 ND2 ASN A 31 18.720 9.094 -18.612 1.00 41.51 N flip ATOM 0 H ASN A 31 18.664 5.871 -19.056 1.00 25.14 H new ATOM 0 HA ASN A 31 20.832 5.762 -17.037 1.00 41.24 H new ATOM 0 HB2 ASN A 31 19.225 7.626 -16.011 1.00 61.51 H new ATOM 0 HB3 ASN A 31 20.480 8.036 -17.163 1.00 61.51 H new ATOM 0 HD21 ASN A 31 19.615 9.573 -18.514 1.00 41.51 H new ATOM 0 HD22 ASN A 31 18.006 9.470 -19.236 1.00 41.51 H new ATOM 440 N LYS A 32 18.154 4.234 -17.049 1.00 4.35 N ATOM 441 CA LYS A 32 17.234 3.362 -16.328 1.00 42.41 C ATOM 442 C LYS A 32 17.988 2.458 -15.359 1.00 23.32 C ATOM 443 O LYS A 32 17.382 1.707 -14.594 1.00 71.35 O ATOM 444 CB LYS A 32 16.428 2.513 -17.313 1.00 34.22 C ATOM 445 CG LYS A 32 14.988 2.970 -17.474 1.00 3.32 C ATOM 446 CD LYS A 32 14.905 4.462 -17.748 1.00 51.55 C ATOM 447 CE LYS A 32 14.165 4.750 -19.046 1.00 20.11 C ATOM 448 NZ LYS A 32 12.717 5.009 -18.813 1.00 42.11 N ATOM 0 H LYS A 32 18.188 4.071 -18.055 1.00 4.35 H new ATOM 0 HA LYS A 32 16.551 3.989 -15.755 1.00 42.41 H new ATOM 0 HB2 LYS A 32 16.919 2.536 -18.286 1.00 34.22 H new ATOM 0 HB3 LYS A 32 16.436 1.476 -16.977 1.00 34.22 H new ATOM 0 HG2 LYS A 32 14.521 2.422 -18.292 1.00 3.32 H new ATOM 0 HG3 LYS A 32 14.427 2.733 -16.570 1.00 3.32 H new ATOM 0 HD2 LYS A 32 14.397 4.957 -16.921 1.00 51.55 H new ATOM 0 HD3 LYS A 32 15.910 4.880 -17.801 1.00 51.55 H new ATOM 0 HE2 LYS A 32 14.614 5.614 -19.536 1.00 20.11 H new ATOM 0 HE3 LYS A 32 14.278 3.904 -19.724 1.00 20.11 H new ATOM 0 HZ1 LYS A 32 12.248 5.201 -19.721 1.00 42.11 H new ATOM 0 HZ2 LYS A 32 12.282 4.175 -18.368 1.00 42.11 H new ATOM 0 HZ3 LYS A 32 12.608 5.832 -18.186 1.00 42.11 H new ATOM 462 N LYS A 33 19.314 2.535 -15.394 1.00 43.02 N ATOM 463 CA LYS A 33 20.152 1.726 -14.517 1.00 61.34 C ATOM 464 C LYS A 33 20.213 2.326 -13.116 1.00 74.14 C ATOM 465 O LYS A 33 19.688 3.413 -12.873 1.00 2.05 O ATOM 466 CB LYS A 33 21.565 1.607 -15.094 1.00 54.14 C ATOM 467 CG LYS A 33 22.128 2.924 -15.599 1.00 1.20 C ATOM 468 CD LYS A 33 23.505 3.200 -15.019 1.00 10.53 C ATOM 469 CE LYS A 33 23.767 4.693 -14.891 1.00 52.43 C ATOM 470 NZ LYS A 33 24.174 5.298 -16.190 1.00 33.01 N ATOM 0 H LYS A 33 19.832 3.150 -16.021 1.00 43.02 H new ATOM 0 HA LYS A 33 19.709 0.732 -14.449 1.00 61.34 H new ATOM 0 HB2 LYS A 33 22.229 1.208 -14.327 1.00 54.14 H new ATOM 0 HB3 LYS A 33 21.555 0.888 -15.913 1.00 54.14 H new ATOM 0 HG2 LYS A 33 22.188 2.902 -16.687 1.00 1.20 H new ATOM 0 HG3 LYS A 33 21.451 3.736 -15.334 1.00 1.20 H new ATOM 0 HD2 LYS A 33 23.589 2.729 -14.039 1.00 10.53 H new ATOM 0 HD3 LYS A 33 24.266 2.749 -15.656 1.00 10.53 H new ATOM 0 HE2 LYS A 33 22.868 5.189 -14.525 1.00 52.43 H new ATOM 0 HE3 LYS A 33 24.549 4.862 -14.151 1.00 52.43 H new ATOM 0 HZ1 LYS A 33 24.343 6.316 -16.061 1.00 33.01 H new ATOM 0 HZ2 LYS A 33 25.046 4.842 -16.527 1.00 33.01 H new ATOM 0 HZ3 LYS A 33 23.417 5.159 -16.890 1.00 33.01 H new ATOM 484 N CYS A 34 20.856 1.612 -12.199 1.00 45.01 N ATOM 485 CA CYS A 34 20.987 2.074 -10.823 1.00 11.14 C ATOM 486 C CYS A 34 22.432 2.454 -10.511 1.00 55.40 C ATOM 487 O CYS A 34 23.363 2.000 -11.177 1.00 15.35 O ATOM 488 CB CYS A 34 20.512 0.991 -9.852 1.00 25.12 C ATOM 489 SG CYS A 34 18.828 1.254 -9.209 1.00 44.41 S ATOM 0 H CYS A 34 21.295 0.710 -12.384 1.00 45.01 H new ATOM 0 HA CYS A 34 20.363 2.960 -10.703 1.00 11.14 H new ATOM 0 HB2 CYS A 34 20.550 0.025 -10.355 1.00 25.12 H new ATOM 0 HB3 CYS A 34 21.206 0.941 -9.013 1.00 25.12 H new ATOM 494 N LYS A 35 22.611 3.291 -9.494 1.00 61.23 N ATOM 495 CA LYS A 35 23.941 3.732 -9.092 1.00 2.22 C ATOM 496 C LYS A 35 24.242 3.314 -7.656 1.00 12.41 C ATOM 497 O LYS A 35 25.395 3.320 -7.226 1.00 43.33 O ATOM 498 CB LYS A 35 24.059 5.252 -9.227 1.00 63.03 C ATOM 499 CG LYS A 35 24.572 5.704 -10.584 1.00 24.43 C ATOM 500 CD LYS A 35 25.939 6.358 -10.473 1.00 43.21 C ATOM 501 CE LYS A 35 26.074 7.532 -11.431 1.00 64.44 C ATOM 502 NZ LYS A 35 25.810 8.832 -10.756 1.00 50.33 N ATOM 0 H LYS A 35 21.851 3.677 -8.933 1.00 61.23 H new ATOM 0 HA LYS A 35 24.668 3.257 -9.750 1.00 2.22 H new ATOM 0 HB2 LYS A 35 23.082 5.701 -9.049 1.00 63.03 H new ATOM 0 HB3 LYS A 35 24.728 5.626 -8.452 1.00 63.03 H new ATOM 0 HG2 LYS A 35 24.631 4.848 -11.256 1.00 24.43 H new ATOM 0 HG3 LYS A 35 23.866 6.407 -11.025 1.00 24.43 H new ATOM 0 HD2 LYS A 35 26.098 6.701 -9.451 1.00 43.21 H new ATOM 0 HD3 LYS A 35 26.714 5.622 -10.686 1.00 43.21 H new ATOM 0 HE2 LYS A 35 27.078 7.541 -11.856 1.00 64.44 H new ATOM 0 HE3 LYS A 35 25.378 7.406 -12.260 1.00 64.44 H new ATOM 0 HZ1 LYS A 35 25.912 9.607 -11.442 1.00 50.33 H new ATOM 0 HZ2 LYS A 35 24.843 8.834 -10.373 1.00 50.33 H new ATOM 0 HZ3 LYS A 35 26.490 8.965 -9.980 1.00 50.33 H new ATOM 516 N SER A 36 23.197 2.951 -6.919 1.00 71.21 N ATOM 517 CA SER A 36 23.349 2.532 -5.531 1.00 3.03 C ATOM 518 C SER A 36 22.651 1.198 -5.286 1.00 14.02 C ATOM 519 O SER A 36 21.466 1.041 -5.583 1.00 2.41 O ATOM 520 CB SER A 36 22.784 3.597 -4.590 1.00 13.35 C ATOM 521 OG SER A 36 23.823 4.302 -3.934 1.00 4.42 O ATOM 0 H SER A 36 22.236 2.939 -7.260 1.00 71.21 H new ATOM 0 HA SER A 36 24.413 2.407 -5.330 1.00 3.03 H new ATOM 0 HB2 SER A 36 22.167 4.296 -5.155 1.00 13.35 H new ATOM 0 HB3 SER A 36 22.136 3.126 -3.850 1.00 13.35 H new ATOM 0 HG SER A 36 23.435 4.978 -3.340 1.00 4.42 H new ATOM 527 N ASP A 37 23.393 0.240 -4.742 1.00 72.22 N ATOM 528 CA ASP A 37 22.846 -1.081 -4.456 1.00 32.34 C ATOM 529 C ASP A 37 21.729 -0.994 -3.421 1.00 34.04 C ATOM 530 O ASP A 37 20.797 -1.798 -3.430 1.00 35.33 O ATOM 531 CB ASP A 37 23.949 -2.016 -3.956 1.00 73.03 C ATOM 532 CG ASP A 37 24.561 -1.544 -2.652 1.00 60.21 C ATOM 533 OD1 ASP A 37 25.027 -0.386 -2.600 1.00 30.54 O ATOM 534 OD2 ASP A 37 24.574 -2.332 -1.684 1.00 35.33 O ATOM 0 H ASP A 37 24.375 0.353 -4.490 1.00 72.22 H new ATOM 0 HA ASP A 37 22.431 -1.483 -5.380 1.00 32.34 H new ATOM 0 HB2 ASP A 37 23.539 -3.017 -3.820 1.00 73.03 H new ATOM 0 HB3 ASP A 37 24.729 -2.091 -4.714 1.00 73.03 H new ATOM 539 N ARG A 38 21.830 -0.013 -2.529 1.00 72.53 N ATOM 540 CA ARG A 38 20.829 0.177 -1.486 1.00 42.22 C ATOM 541 C ARG A 38 19.618 0.932 -2.026 1.00 43.51 C ATOM 542 O ARG A 38 18.551 0.936 -1.412 1.00 10.03 O ATOM 543 CB ARG A 38 21.433 0.938 -0.304 1.00 34.20 C ATOM 544 CG ARG A 38 22.695 0.299 0.251 1.00 44.14 C ATOM 545 CD ARG A 38 22.437 -1.121 0.729 1.00 64.21 C ATOM 546 NE ARG A 38 21.283 -1.197 1.621 1.00 65.32 N ATOM 547 CZ ARG A 38 21.303 -0.787 2.884 1.00 33.21 C ATOM 548 NH1 ARG A 38 22.411 -0.274 3.401 1.00 34.43 N ATOM 549 NH2 ARG A 38 20.212 -0.889 3.633 1.00 71.23 N ATOM 0 H ARG A 38 22.595 0.662 -2.508 1.00 72.53 H new ATOM 0 HA ARG A 38 20.501 -0.806 -1.148 1.00 42.22 H new ATOM 0 HB2 ARG A 38 21.659 1.957 -0.617 1.00 34.20 H new ATOM 0 HB3 ARG A 38 20.690 1.006 0.491 1.00 34.20 H new ATOM 0 HG2 ARG A 38 23.468 0.290 -0.518 1.00 44.14 H new ATOM 0 HG3 ARG A 38 23.074 0.899 1.078 1.00 44.14 H new ATOM 0 HD2 ARG A 38 22.273 -1.769 -0.132 1.00 64.21 H new ATOM 0 HD3 ARG A 38 23.320 -1.496 1.246 1.00 64.21 H new ATOM 0 HE ARG A 38 20.415 -1.586 1.254 1.00 65.32 H new ATOM 0 HH11 ARG A 38 23.251 -0.193 2.828 1.00 34.43 H new ATOM 0 HH12 ARG A 38 22.423 0.040 4.371 1.00 34.43 H new ATOM 0 HH21 ARG A 38 19.358 -1.282 3.239 1.00 71.23 H new ATOM 0 HH22 ARG A 38 20.228 -0.574 4.603 1.00 71.23 H new ATOM 563 N HIS A 39 19.792 1.572 -3.179 1.00 34.14 N ATOM 564 CA HIS A 39 18.713 2.331 -3.801 1.00 70.15 C ATOM 565 C HIS A 39 17.457 1.476 -3.942 1.00 24.53 C ATOM 566 O HIS A 39 17.507 0.253 -3.798 1.00 41.52 O ATOM 567 CB HIS A 39 19.149 2.846 -5.173 1.00 64.55 C ATOM 568 CG HIS A 39 18.593 4.194 -5.512 1.00 52.11 C ATOM 569 ND1 HIS A 39 17.389 4.554 -6.016 1.00 14.10 N flip ATOM 570 CD2 HIS A 39 19.301 5.365 -5.341 1.00 43.05 C flip ATOM 571 CE1 HIS A 39 17.391 5.922 -6.138 1.00 0.04 C flip ATOM 572 NE2 HIS A 39 18.556 6.387 -5.724 1.00 65.24 N flip ATOM 0 H HIS A 39 20.669 1.580 -3.700 1.00 34.14 H new ATOM 0 HA HIS A 39 18.483 3.180 -3.158 1.00 70.15 H new ATOM 0 HB2 HIS A 39 20.238 2.893 -5.205 1.00 64.55 H new ATOM 0 HB3 HIS A 39 18.838 2.132 -5.935 1.00 64.55 H new ATOM 0 HD1 HIS A 39 16.623 3.926 -6.260 1.00 14.10 H new ATOM 0 HD2 HIS A 39 20.307 5.436 -4.955 1.00 43.05 H new ATOM 0 HE1 HIS A 39 16.573 6.520 -6.512 1.00 0.04 H new ATOM 580 N HIS A 40 16.332 2.126 -4.222 1.00 24.20 N ATOM 581 CA HIS A 40 15.063 1.424 -4.381 1.00 44.53 C ATOM 582 C HIS A 40 14.618 1.432 -5.840 1.00 54.54 C ATOM 583 O HIS A 40 15.029 2.291 -6.621 1.00 55.43 O ATOM 584 CB HIS A 40 13.988 2.066 -3.504 1.00 2.21 C ATOM 585 CG HIS A 40 14.508 3.162 -2.625 1.00 53.11 C ATOM 586 ND1 HIS A 40 15.005 4.383 -2.933 1.00 75.34 N flip ATOM 587 CD2 HIS A 40 14.556 3.066 -1.250 1.00 23.23 C flip ATOM 588 CE1 HIS A 40 15.340 4.996 -1.750 1.00 45.23 C flip ATOM 589 NE2 HIS A 40 15.058 4.180 -0.750 1.00 61.34 N flip ATOM 0 H HIS A 40 16.273 3.137 -4.343 1.00 24.20 H new ATOM 0 HA HIS A 40 15.206 0.390 -4.069 1.00 44.53 H new ATOM 0 HB2 HIS A 40 13.201 2.466 -4.143 1.00 2.21 H new ATOM 0 HB3 HIS A 40 13.532 1.297 -2.881 1.00 2.21 H new ATOM 0 HD2 HIS A 40 14.233 2.212 -0.672 1.00 23.23 H new ATOM 0 HE1 HIS A 40 15.765 5.984 -1.653 1.00 45.23 H new ATOM 0 HE2 HIS A 40 15.203 4.377 0.240 1.00 61.34 H new ATOM 597 N CYS A 41 13.776 0.470 -6.202 1.00 54.31 N ATOM 598 CA CYS A 41 13.275 0.365 -7.567 1.00 54.01 C ATOM 599 C CYS A 41 11.751 0.275 -7.582 1.00 44.12 C ATOM 600 O CYS A 41 11.119 0.118 -6.538 1.00 62.43 O ATOM 601 CB CYS A 41 13.876 -0.859 -8.260 1.00 73.42 C ATOM 602 SG CYS A 41 12.780 -2.314 -8.282 1.00 34.33 S ATOM 0 H CYS A 41 13.426 -0.249 -5.568 1.00 54.31 H new ATOM 0 HA CYS A 41 13.574 1.263 -8.107 1.00 54.01 H new ATOM 0 HB2 CYS A 41 14.131 -0.594 -9.286 1.00 73.42 H new ATOM 0 HB3 CYS A 41 14.807 -1.126 -7.760 1.00 73.42 H new ATOM 607 N GLU A 42 11.170 0.376 -8.773 1.00 52.13 N ATOM 608 CA GLU A 42 9.721 0.307 -8.924 1.00 21.44 C ATOM 609 C GLU A 42 9.333 -0.719 -9.985 1.00 13.12 C ATOM 610 O GLU A 42 9.997 -0.846 -11.013 1.00 65.14 O ATOM 611 CB GLU A 42 9.158 1.680 -9.296 1.00 22.13 C ATOM 612 CG GLU A 42 9.317 2.720 -8.199 1.00 75.04 C ATOM 613 CD GLU A 42 8.322 3.857 -8.326 1.00 51.53 C ATOM 614 OE1 GLU A 42 8.760 5.027 -8.355 1.00 35.11 O ATOM 615 OE2 GLU A 42 7.107 3.579 -8.397 1.00 32.12 O ATOM 0 H GLU A 42 11.680 0.506 -9.647 1.00 52.13 H new ATOM 0 HA GLU A 42 9.297 -0.004 -7.970 1.00 21.44 H new ATOM 0 HB2 GLU A 42 9.657 2.036 -10.198 1.00 22.13 H new ATOM 0 HB3 GLU A 42 8.100 1.577 -9.537 1.00 22.13 H new ATOM 0 HG2 GLU A 42 9.193 2.240 -7.228 1.00 75.04 H new ATOM 0 HG3 GLU A 42 10.329 3.123 -8.229 1.00 75.04 H new ATOM 622 N TYR A 43 8.253 -1.448 -9.727 1.00 31.21 N ATOM 623 CA TYR A 43 7.777 -2.465 -10.658 1.00 10.25 C ATOM 624 C TYR A 43 6.267 -2.361 -10.852 1.00 64.23 C ATOM 625 O TYR A 43 5.502 -2.391 -9.888 1.00 62.53 O ATOM 626 CB TYR A 43 8.142 -3.861 -10.151 1.00 24.00 C ATOM 627 CG TYR A 43 7.463 -4.978 -10.910 1.00 54.24 C ATOM 628 CD1 TYR A 43 6.248 -5.497 -10.481 1.00 34.34 C ATOM 629 CD2 TYR A 43 8.035 -5.514 -12.057 1.00 25.32 C ATOM 630 CE1 TYR A 43 5.623 -6.518 -11.171 1.00 20.12 C ATOM 631 CE2 TYR A 43 7.417 -6.534 -12.754 1.00 64.11 C ATOM 632 CZ TYR A 43 6.212 -7.033 -12.307 1.00 54.21 C ATOM 633 OH TYR A 43 5.593 -8.050 -12.998 1.00 44.31 O ATOM 0 H TYR A 43 7.691 -1.354 -8.881 1.00 31.21 H new ATOM 0 HA TYR A 43 8.262 -2.297 -11.620 1.00 10.25 H new ATOM 0 HB2 TYR A 43 9.222 -3.992 -10.218 1.00 24.00 H new ATOM 0 HB3 TYR A 43 7.877 -3.936 -9.096 1.00 24.00 H new ATOM 0 HD1 TYR A 43 5.784 -5.095 -9.592 1.00 34.34 H new ATOM 0 HD2 TYR A 43 8.979 -5.126 -12.410 1.00 25.32 H new ATOM 0 HE1 TYR A 43 4.679 -6.910 -10.823 1.00 20.12 H new ATOM 0 HE2 TYR A 43 7.875 -6.938 -13.644 1.00 64.11 H new ATOM 0 HH TYR A 43 6.138 -8.297 -13.774 1.00 44.31 H new ATOM 643 N ASP A 44 5.846 -2.239 -12.106 1.00 64.43 N ATOM 644 CA ASP A 44 4.428 -2.133 -12.430 1.00 45.00 C ATOM 645 C ASP A 44 3.789 -3.514 -12.531 1.00 30.33 C ATOM 646 O ASP A 44 3.881 -4.177 -13.563 1.00 62.13 O ATOM 647 CB ASP A 44 4.239 -1.373 -13.743 1.00 50.45 C ATOM 648 CG ASP A 44 4.575 0.100 -13.614 1.00 24.13 C ATOM 649 OD1 ASP A 44 4.141 0.887 -14.481 1.00 35.13 O ATOM 650 OD2 ASP A 44 5.273 0.466 -12.645 1.00 33.43 O ATOM 0 H ASP A 44 6.467 -2.211 -12.915 1.00 64.43 H new ATOM 0 HA ASP A 44 3.937 -1.583 -11.627 1.00 45.00 H new ATOM 0 HB2 ASP A 44 4.869 -1.820 -14.512 1.00 50.45 H new ATOM 0 HB3 ASP A 44 3.206 -1.479 -14.075 1.00 50.45 H new ATOM 655 N GLU A 45 3.142 -3.942 -11.451 1.00 10.42 N ATOM 656 CA GLU A 45 2.489 -5.245 -11.418 1.00 62.01 C ATOM 657 C GLU A 45 1.280 -5.271 -12.348 1.00 71.44 C ATOM 658 O GLU A 45 0.852 -6.335 -12.799 1.00 1.22 O ATOM 659 CB GLU A 45 2.056 -5.588 -9.991 1.00 42.40 C ATOM 660 CG GLU A 45 3.200 -5.583 -8.990 1.00 74.14 C ATOM 661 CD GLU A 45 2.721 -5.451 -7.558 1.00 15.52 C ATOM 662 OE1 GLU A 45 1.727 -6.118 -7.201 1.00 54.51 O ATOM 663 OE2 GLU A 45 3.339 -4.680 -6.794 1.00 34.32 O ATOM 0 H GLU A 45 3.056 -3.405 -10.588 1.00 10.42 H new ATOM 0 HA GLU A 45 3.206 -5.991 -11.761 1.00 62.01 H new ATOM 0 HB2 GLU A 45 1.299 -4.873 -9.668 1.00 42.40 H new ATOM 0 HB3 GLU A 45 1.587 -6.572 -9.989 1.00 42.40 H new ATOM 0 HG2 GLU A 45 3.773 -6.504 -9.094 1.00 74.14 H new ATOM 0 HG3 GLU A 45 3.876 -4.760 -9.220 1.00 74.14 H new ATOM 670 N HIS A 46 0.733 -4.094 -12.632 1.00 13.43 N ATOM 671 CA HIS A 46 -0.428 -3.981 -13.508 1.00 45.43 C ATOM 672 C HIS A 46 -0.004 -3.992 -14.974 1.00 72.21 C ATOM 673 O HIS A 46 -0.747 -4.453 -15.842 1.00 24.33 O ATOM 674 CB HIS A 46 -1.204 -2.700 -13.200 1.00 4.13 C ATOM 675 CG HIS A 46 -0.519 -1.455 -13.674 1.00 64.41 C ATOM 676 ND1 HIS A 46 0.753 -1.024 -13.501 1.00 33.24 N flip ATOM 677 CD2 HIS A 46 -1.152 -0.486 -14.423 1.00 14.31 C flip ATOM 678 CE1 HIS A 46 0.863 0.185 -14.142 1.00 13.11 C flip ATOM 679 NE2 HIS A 46 -0.300 0.487 -14.691 1.00 51.54 N flip ATOM 0 H HIS A 46 1.075 -3.204 -12.268 1.00 13.43 H new ATOM 0 HA HIS A 46 -1.074 -4.840 -13.327 1.00 45.43 H new ATOM 0 HB2 HIS A 46 -2.189 -2.762 -13.663 1.00 4.13 H new ATOM 0 HB3 HIS A 46 -1.362 -2.631 -12.124 1.00 4.13 H new ATOM 0 HD2 HIS A 46 -2.184 -0.518 -14.741 1.00 14.31 H new ATOM 0 HE1 HIS A 46 1.756 0.791 -14.190 1.00 13.11 H new ATOM 0 HE2 HIS A 46 -0.505 1.328 -15.230 1.00 51.54 H new ATOM 687 N HIS A 47 1.193 -3.481 -15.243 1.00 61.44 N ATOM 688 CA HIS A 47 1.715 -3.433 -16.605 1.00 1.15 C ATOM 689 C HIS A 47 2.707 -4.566 -16.847 1.00 23.54 C ATOM 690 O HIS A 47 3.166 -4.775 -17.970 1.00 20.11 O ATOM 691 CB HIS A 47 2.388 -2.086 -16.868 1.00 2.55 C ATOM 692 CG HIS A 47 2.175 -1.571 -18.258 1.00 5.01 C ATOM 693 ND1 HIS A 47 2.657 -2.212 -19.380 1.00 20.34 N ATOM 694 CD2 HIS A 47 1.527 -0.470 -18.705 1.00 32.31 C ATOM 695 CE1 HIS A 47 2.315 -1.527 -20.456 1.00 63.43 C ATOM 696 NE2 HIS A 47 1.628 -0.466 -20.074 1.00 42.04 N ATOM 0 H HIS A 47 1.820 -3.095 -14.537 1.00 61.44 H new ATOM 0 HA HIS A 47 0.878 -3.553 -17.293 1.00 1.15 H new ATOM 0 HB2 HIS A 47 2.007 -1.354 -16.156 1.00 2.55 H new ATOM 0 HB3 HIS A 47 3.458 -2.182 -16.685 1.00 2.55 H new ATOM 0 HD1 HIS A 47 3.194 -3.079 -19.379 1.00 20.34 H new ATOM 0 HD2 HIS A 47 1.024 0.268 -18.098 1.00 32.31 H new ATOM 0 HE1 HIS A 47 2.556 -1.790 -21.475 1.00 63.43 H new ATOM 704 N LYS A 48 3.035 -5.296 -15.785 1.00 43.25 N ATOM 705 CA LYS A 48 3.972 -6.409 -15.881 1.00 45.44 C ATOM 706 C LYS A 48 5.329 -5.935 -16.394 1.00 11.02 C ATOM 707 O LYS A 48 5.962 -6.604 -17.210 1.00 45.13 O ATOM 708 CB LYS A 48 3.416 -7.493 -16.807 1.00 51.31 C ATOM 709 CG LYS A 48 1.907 -7.645 -16.727 1.00 52.10 C ATOM 710 CD LYS A 48 1.460 -8.042 -15.330 1.00 73.53 C ATOM 711 CE LYS A 48 -0.019 -7.760 -15.117 1.00 14.31 C ATOM 712 NZ LYS A 48 -0.603 -8.628 -14.057 1.00 2.11 N ATOM 0 H LYS A 48 2.665 -5.136 -14.848 1.00 43.25 H new ATOM 0 HA LYS A 48 4.105 -6.826 -14.883 1.00 45.44 H new ATOM 0 HB2 LYS A 48 3.695 -7.260 -17.834 1.00 51.31 H new ATOM 0 HB3 LYS A 48 3.883 -8.446 -16.558 1.00 51.31 H new ATOM 0 HG2 LYS A 48 1.430 -6.706 -17.010 1.00 52.10 H new ATOM 0 HG3 LYS A 48 1.578 -8.398 -17.443 1.00 52.10 H new ATOM 0 HD2 LYS A 48 1.656 -9.103 -15.172 1.00 73.53 H new ATOM 0 HD3 LYS A 48 2.046 -7.496 -14.590 1.00 73.53 H new ATOM 0 HE2 LYS A 48 -0.153 -6.713 -14.844 1.00 14.31 H new ATOM 0 HE3 LYS A 48 -0.557 -7.917 -16.052 1.00 14.31 H new ATOM 0 HZ1 LYS A 48 -1.637 -8.661 -14.166 1.00 2.11 H new ATOM 0 HZ2 LYS A 48 -0.215 -9.589 -14.143 1.00 2.11 H new ATOM 0 HZ3 LYS A 48 -0.365 -8.241 -13.121 1.00 2.11 H new ATOM 726 N ARG A 49 5.769 -4.779 -15.908 1.00 51.33 N ATOM 727 CA ARG A 49 7.050 -4.216 -16.317 1.00 63.54 C ATOM 728 C ARG A 49 7.896 -3.849 -15.101 1.00 53.24 C ATOM 729 O ARG A 49 7.366 -3.539 -14.034 1.00 73.23 O ATOM 730 CB ARG A 49 6.833 -2.981 -17.193 1.00 61.22 C ATOM 731 CG ARG A 49 5.746 -3.160 -18.240 1.00 33.40 C ATOM 732 CD ARG A 49 5.987 -4.400 -19.087 1.00 35.31 C ATOM 733 NE ARG A 49 5.888 -4.115 -20.516 1.00 2.33 N ATOM 734 CZ ARG A 49 5.953 -5.049 -21.458 1.00 12.20 C ATOM 735 NH1 ARG A 49 6.114 -6.322 -21.124 1.00 44.32 N ATOM 736 NH2 ARG A 49 5.855 -4.710 -22.737 1.00 61.23 N ATOM 0 H ARG A 49 5.257 -4.214 -15.230 1.00 51.33 H new ATOM 0 HA ARG A 49 7.583 -4.972 -16.894 1.00 63.54 H new ATOM 0 HB2 ARG A 49 6.576 -2.135 -16.556 1.00 61.22 H new ATOM 0 HB3 ARG A 49 7.769 -2.731 -17.692 1.00 61.22 H new ATOM 0 HG2 ARG A 49 4.776 -3.236 -17.749 1.00 33.40 H new ATOM 0 HG3 ARG A 49 5.710 -2.280 -18.883 1.00 33.40 H new ATOM 0 HD2 ARG A 49 6.975 -4.804 -18.866 1.00 35.31 H new ATOM 0 HD3 ARG A 49 5.261 -5.168 -18.820 1.00 35.31 H new ATOM 0 HE ARG A 49 5.762 -3.145 -20.807 1.00 2.33 H new ATOM 0 HH11 ARG A 49 6.188 -6.586 -20.142 1.00 44.32 H new ATOM 0 HH12 ARG A 49 6.164 -7.037 -21.849 1.00 44.32 H new ATOM 0 HH21 ARG A 49 5.730 -3.732 -22.997 1.00 61.23 H new ATOM 0 HH22 ARG A 49 5.905 -5.428 -23.460 1.00 61.23 H new ATOM 750 N VAL A 50 9.214 -3.886 -15.270 1.00 53.34 N ATOM 751 CA VAL A 50 10.133 -3.556 -14.188 1.00 12.04 C ATOM 752 C VAL A 50 10.851 -2.239 -14.458 1.00 43.15 C ATOM 753 O VAL A 50 11.297 -1.982 -15.577 1.00 54.50 O ATOM 754 CB VAL A 50 11.180 -4.667 -13.982 1.00 40.35 C ATOM 755 CG1 VAL A 50 11.601 -4.741 -12.523 1.00 34.34 C ATOM 756 CG2 VAL A 50 10.636 -6.005 -14.458 1.00 63.43 C ATOM 0 H VAL A 50 9.669 -4.141 -16.146 1.00 53.34 H new ATOM 0 HA VAL A 50 9.534 -3.460 -13.283 1.00 12.04 H new ATOM 0 HB VAL A 50 12.061 -4.427 -14.577 1.00 40.35 H new ATOM 0 HG11 VAL A 50 12.341 -5.532 -12.397 1.00 34.34 H new ATOM 0 HG12 VAL A 50 12.034 -3.787 -12.220 1.00 34.34 H new ATOM 0 HG13 VAL A 50 10.730 -4.957 -11.904 1.00 34.34 H new ATOM 0 HG21 VAL A 50 11.388 -6.779 -14.305 1.00 63.43 H new ATOM 0 HG22 VAL A 50 9.738 -6.255 -13.892 1.00 63.43 H new ATOM 0 HG23 VAL A 50 10.391 -5.942 -15.518 1.00 63.43 H new ATOM 766 N ASP A 51 10.961 -1.409 -13.427 1.00 41.55 N ATOM 767 CA ASP A 51 11.627 -0.117 -13.553 1.00 64.42 C ATOM 768 C ASP A 51 12.633 0.087 -12.425 1.00 1.25 C ATOM 769 O ASP A 51 12.420 -0.365 -11.299 1.00 41.02 O ATOM 770 CB ASP A 51 10.598 1.014 -13.548 1.00 5.24 C ATOM 771 CG ASP A 51 9.326 0.644 -14.284 1.00 64.34 C ATOM 772 OD1 ASP A 51 8.392 0.130 -13.634 1.00 53.32 O ATOM 773 OD2 ASP A 51 9.265 0.868 -15.511 1.00 61.12 O ATOM 0 H ASP A 51 10.598 -1.607 -12.495 1.00 41.55 H new ATOM 0 HA ASP A 51 12.164 -0.103 -14.501 1.00 64.42 H new ATOM 0 HB2 ASP A 51 10.355 1.275 -12.518 1.00 5.24 H new ATOM 0 HB3 ASP A 51 11.035 1.901 -14.007 1.00 5.24 H new ATOM 778 N CYS A 52 13.730 0.771 -12.733 1.00 61.32 N ATOM 779 CA CYS A 52 14.770 1.034 -11.746 1.00 43.44 C ATOM 780 C CYS A 52 14.958 2.535 -11.542 1.00 65.12 C ATOM 781 O CYS A 52 14.127 3.337 -11.966 1.00 2.42 O ATOM 782 CB CYS A 52 16.091 0.399 -12.184 1.00 61.45 C ATOM 783 SG CYS A 52 16.288 -1.338 -11.669 1.00 14.50 S ATOM 0 H CYS A 52 13.922 1.153 -13.659 1.00 61.32 H new ATOM 0 HA CYS A 52 14.458 0.592 -10.800 1.00 43.44 H new ATOM 0 HB2 CYS A 52 16.167 0.456 -13.270 1.00 61.45 H new ATOM 0 HB3 CYS A 52 16.916 0.984 -11.776 1.00 61.45 H new ATOM 788 N GLN A 53 16.056 2.905 -10.891 1.00 24.21 N ATOM 789 CA GLN A 53 16.353 4.308 -10.630 1.00 42.44 C ATOM 790 C GLN A 53 16.585 5.067 -11.933 1.00 64.42 C ATOM 791 O GLN A 53 17.626 4.917 -12.575 1.00 31.02 O ATOM 792 CB GLN A 53 17.582 4.433 -9.728 1.00 62.32 C ATOM 793 CG GLN A 53 18.219 5.813 -9.755 1.00 22.35 C ATOM 794 CD GLN A 53 19.702 5.765 -10.064 1.00 44.14 C ATOM 795 OE1 GLN A 53 20.539 5.878 -9.168 1.00 45.04 O ATOM 796 NE2 GLN A 53 20.036 5.597 -11.339 1.00 21.14 N ATOM 0 H GLN A 53 16.754 2.253 -10.535 1.00 24.21 H new ATOM 0 HA GLN A 53 15.493 4.746 -10.123 1.00 42.44 H new ATOM 0 HB2 GLN A 53 17.296 4.194 -8.704 1.00 62.32 H new ATOM 0 HB3 GLN A 53 18.323 3.694 -10.033 1.00 62.32 H new ATOM 0 HG2 GLN A 53 17.716 6.427 -10.502 1.00 22.35 H new ATOM 0 HG3 GLN A 53 18.068 6.298 -8.790 1.00 22.35 H new ATOM 0 HE21 GLN A 53 19.309 5.508 -12.049 1.00 21.14 H new ATOM 0 HE22 GLN A 53 21.019 5.557 -11.608 1.00 21.14 H new ATOM 805 N THR A 54 15.609 5.882 -12.320 1.00 72.41 N ATOM 806 CA THR A 54 15.706 6.662 -13.547 1.00 52.10 C ATOM 807 C THR A 54 15.422 8.137 -13.284 1.00 64.34 C ATOM 808 O THR A 54 14.671 8.498 -12.378 1.00 62.51 O ATOM 809 CB THR A 54 14.728 6.146 -14.620 1.00 2.32 C ATOM 810 OG1 THR A 54 14.372 7.210 -15.510 1.00 32.12 O ATOM 811 CG2 THR A 54 13.474 5.573 -13.978 1.00 15.51 C ATOM 0 H THR A 54 14.742 6.019 -11.801 1.00 72.41 H new ATOM 0 HA THR A 54 16.727 6.550 -13.913 1.00 52.10 H new ATOM 0 HB THR A 54 15.223 5.354 -15.182 1.00 2.32 H new ATOM 0 HG1 THR A 54 13.636 6.920 -16.088 1.00 32.12 H new ATOM 0 HG21 THR A 54 12.799 5.215 -14.755 1.00 15.51 H new ATOM 0 HG22 THR A 54 13.746 4.745 -13.324 1.00 15.51 H new ATOM 0 HG23 THR A 54 12.977 6.348 -13.394 1.00 15.51 H new ATOM 819 N PRO A 55 16.036 9.012 -14.095 1.00 61.41 N ATOM 820 CA PRO A 55 15.864 10.462 -13.970 1.00 74.12 C ATOM 821 C PRO A 55 14.466 10.917 -14.376 1.00 71.41 C ATOM 822 O PRO A 55 13.955 10.524 -15.425 1.00 52.42 O ATOM 823 CB PRO A 55 16.911 11.028 -14.933 1.00 34.22 C ATOM 824 CG PRO A 55 17.124 9.948 -15.937 1.00 45.41 C ATOM 825 CD PRO A 55 16.945 8.652 -15.196 1.00 42.24 C ATOM 0 HA PRO A 55 15.985 10.799 -12.941 1.00 74.12 H new ATOM 0 HB2 PRO A 55 16.559 11.945 -15.406 1.00 34.22 H new ATOM 0 HB3 PRO A 55 17.837 11.273 -14.412 1.00 34.22 H new ATOM 0 HG2 PRO A 55 16.410 10.031 -16.756 1.00 45.41 H new ATOM 0 HG3 PRO A 55 18.120 10.013 -16.374 1.00 45.41 H new ATOM 0 HD2 PRO A 55 16.517 7.880 -15.835 1.00 42.24 H new ATOM 0 HD3 PRO A 55 17.895 8.267 -14.824 1.00 42.24 H new ATOM 833 N VAL A 56 13.852 11.747 -13.539 1.00 20.42 N ATOM 834 CA VAL A 56 12.513 12.256 -13.812 1.00 4.15 C ATOM 835 C VAL A 56 12.367 13.697 -13.336 1.00 55.23 C ATOM 836 O VAL A 56 11.397 14.377 -13.673 1.00 31.15 O ATOM 837 CB VAL A 56 11.435 11.391 -13.133 1.00 74.03 C ATOM 838 CG1 VAL A 56 11.423 11.632 -11.632 1.00 15.45 C ATOM 839 CG2 VAL A 56 10.068 11.674 -13.738 1.00 73.30 C ATOM 0 H VAL A 56 14.260 12.081 -12.666 1.00 20.42 H new ATOM 0 HA VAL A 56 12.372 12.216 -14.892 1.00 4.15 H new ATOM 0 HB VAL A 56 11.674 10.342 -13.305 1.00 74.03 H new ATOM 0 HG11 VAL A 56 10.655 11.012 -11.170 1.00 15.45 H new ATOM 0 HG12 VAL A 56 12.396 11.375 -11.214 1.00 15.45 H new ATOM 0 HG13 VAL A 56 11.209 12.682 -11.434 1.00 15.45 H new ATOM 0 HG21 VAL A 56 9.317 11.055 -13.247 1.00 73.30 H new ATOM 0 HG22 VAL A 56 9.819 12.726 -13.598 1.00 73.30 H new ATOM 0 HG23 VAL A 56 10.087 11.445 -14.803 1.00 73.30 H new TER 849 VAL A 56