USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 362 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 Single : A 1 VAL N :NH3+ -164:sc= -0.0113 (180deg=-0.301) USER MOD Single : A 2 HIS : no HD1:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 3 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.054) USER MOD Single : A 4 MET CE :methyl -139:sc= -0.0353 (180deg=-1.16) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.353 K(o=-0.35,f=-1.9) USER MOD Single : A 8 GLN : amide:sc= -0.384 K(o=-0.38,f=-6.7!) USER MOD Single : A 14 ASN : amide:sc= 0.628 K(o=0.63,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -120:sc= 0.493 (180deg=-0.276) USER MOD Single : A 24 HIS : no HD1:sc= -1.2 K(o=-1.2,f=-0.33) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= 0.325 (180deg=0.214) USER MOD Single : A 35 HIS : no HD1:sc= -1.79 K(o=-1.8,f=-0.33) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0378 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 18.041 17.467 26.885 1.00 0.00 N ATOM 2 CA VAL A 1 19.391 18.072 26.854 1.00 0.00 C ATOM 3 C VAL A 1 19.607 18.943 28.085 1.00 0.00 C ATOM 4 O VAL A 1 18.702 19.679 28.496 1.00 0.00 O ATOM 5 CB VAL A 1 19.633 18.868 25.558 1.00 0.00 C ATOM 6 CG1 VAL A 1 21.027 19.502 25.528 1.00 0.00 C ATOM 7 CG2 VAL A 1 19.533 17.956 24.328 1.00 0.00 C ATOM 0 H1 VAL A 1 17.998 16.680 26.207 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.842 17.111 27.842 1.00 0.00 H new ATOM 0 H3 VAL A 1 17.333 18.184 26.628 1.00 0.00 H new ATOM 0 HA VAL A 1 20.121 17.263 26.869 1.00 0.00 H new ATOM 0 HB VAL A 1 18.868 19.644 25.535 1.00 0.00 H new ATOM 0 HG11 VAL A 1 21.156 20.054 24.597 1.00 0.00 H new ATOM 0 HG12 VAL A 1 21.135 20.184 26.372 1.00 0.00 H new ATOM 0 HG13 VAL A 1 21.784 18.720 25.594 1.00 0.00 H new ATOM 0 HG21 VAL A 1 19.708 18.542 23.426 1.00 0.00 H new ATOM 0 HG22 VAL A 1 20.281 17.166 24.399 1.00 0.00 H new ATOM 0 HG23 VAL A 1 18.539 17.511 24.285 1.00 0.00 H new ATOM 19 N HIS A 2 20.803 18.893 28.678 1.00 0.00 N ATOM 20 CA HIS A 2 21.211 19.782 29.773 1.00 0.00 C ATOM 21 C HIS A 2 22.685 20.230 29.681 1.00 0.00 C ATOM 22 O HIS A 2 23.394 19.919 28.722 1.00 0.00 O ATOM 23 CB HIS A 2 20.837 19.146 31.125 1.00 0.00 C ATOM 24 CG HIS A 2 21.781 18.085 31.632 1.00 0.00 C ATOM 25 ND1 HIS A 2 22.590 18.228 32.758 1.00 0.00 N ATOM 26 CD2 HIS A 2 21.930 16.828 31.130 1.00 0.00 C ATOM 27 CE1 HIS A 2 23.236 17.054 32.892 1.00 0.00 C ATOM 28 NE2 HIS A 2 22.853 16.193 31.936 1.00 0.00 N ATOM 0 H HIS A 2 21.526 18.226 28.409 1.00 0.00 H new ATOM 0 HA HIS A 2 20.655 20.715 29.680 1.00 0.00 H new ATOM 0 HB2 HIS A 2 20.773 19.937 31.872 1.00 0.00 H new ATOM 0 HB3 HIS A 2 19.842 18.709 31.037 1.00 0.00 H new ATOM 0 HD2 HIS A 2 21.426 16.411 30.271 1.00 0.00 H new ATOM 0 HE1 HIS A 2 23.961 16.836 33.662 1.00 0.00 H new ATOM 0 HE2 HIS A 2 23.186 15.235 31.825 1.00 0.00 H new ATOM 36 N LYS A 3 23.137 21.002 30.676 1.00 0.00 N ATOM 37 CA LYS A 3 24.414 21.744 30.740 1.00 0.00 C ATOM 38 C LYS A 3 25.690 20.895 30.912 1.00 0.00 C ATOM 39 O LYS A 3 26.504 21.143 31.802 1.00 0.00 O ATOM 40 CB LYS A 3 24.286 22.922 31.730 1.00 0.00 C ATOM 41 CG LYS A 3 23.547 22.605 33.035 1.00 0.00 C ATOM 42 CD LYS A 3 24.080 21.394 33.820 1.00 0.00 C ATOM 43 CE LYS A 3 23.048 20.924 34.842 1.00 0.00 C ATOM 44 NZ LYS A 3 22.671 21.996 35.790 1.00 0.00 N1+ ATOM 0 H LYS A 3 22.584 21.138 31.522 1.00 0.00 H new ATOM 0 HA LYS A 3 24.582 22.151 29.743 1.00 0.00 H new ATOM 0 HB2 LYS A 3 25.286 23.279 31.976 1.00 0.00 H new ATOM 0 HB3 LYS A 3 23.770 23.741 31.229 1.00 0.00 H new ATOM 0 HG2 LYS A 3 23.592 23.483 33.680 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.496 22.432 32.804 1.00 0.00 H new ATOM 0 HD2 LYS A 3 24.315 20.582 33.132 1.00 0.00 H new ATOM 0 HD3 LYS A 3 25.007 21.661 34.327 1.00 0.00 H new ATOM 0 HE2 LYS A 3 22.157 20.572 34.321 1.00 0.00 H new ATOM 0 HE3 LYS A 3 23.449 20.075 35.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.132 21.587 36.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 23.530 22.453 36.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.085 22.702 35.300 1.00 0.00 H new ATOM 58 N MET A 4 25.869 19.915 30.031 1.00 0.00 N ATOM 59 CA MET A 4 27.031 19.019 29.933 1.00 0.00 C ATOM 60 C MET A 4 27.730 19.227 28.578 1.00 0.00 C ATOM 61 O MET A 4 27.737 18.355 27.710 1.00 0.00 O ATOM 62 CB MET A 4 26.600 17.564 30.199 1.00 0.00 C ATOM 63 CG MET A 4 25.442 17.064 29.316 1.00 0.00 C ATOM 64 SD MET A 4 25.124 15.280 29.399 1.00 0.00 S ATOM 65 CE MET A 4 26.647 14.612 28.660 1.00 0.00 C ATOM 0 H MET A 4 25.167 19.708 29.320 1.00 0.00 H new ATOM 0 HA MET A 4 27.767 19.258 30.700 1.00 0.00 H new ATOM 0 HB2 MET A 4 27.460 16.912 30.050 1.00 0.00 H new ATOM 0 HB3 MET A 4 26.307 17.472 31.245 1.00 0.00 H new ATOM 0 HG2 MET A 4 24.533 17.593 29.603 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.654 17.332 28.281 1.00 0.00 H new ATOM 0 HE1 MET A 4 26.397 13.780 28.001 1.00 0.00 H new ATOM 0 HE2 MET A 4 27.146 15.393 28.086 1.00 0.00 H new ATOM 0 HE3 MET A 4 27.312 14.262 29.450 1.00 0.00 H new ATOM 75 N ALA A 5 28.235 20.444 28.359 1.00 0.00 N ATOM 76 CA ALA A 5 28.713 20.957 27.071 1.00 0.00 C ATOM 77 C ALA A 5 27.653 20.925 25.942 1.00 0.00 C ATOM 78 O ALA A 5 28.002 20.887 24.755 1.00 0.00 O ATOM 79 CB ALA A 5 30.057 20.313 26.715 1.00 0.00 C ATOM 0 H ALA A 5 28.326 21.130 29.108 1.00 0.00 H new ATOM 0 HA ALA A 5 28.893 22.026 27.183 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.404 20.700 25.757 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.789 20.548 27.488 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.936 19.232 26.647 1.00 0.00 H new ATOM 85 N LYS A 6 26.357 20.932 26.303 1.00 0.00 N ATOM 86 CA LYS A 6 25.208 20.888 25.377 1.00 0.00 C ATOM 87 C LYS A 6 24.199 22.040 25.559 1.00 0.00 C ATOM 88 O LYS A 6 23.136 22.055 24.939 1.00 0.00 O ATOM 89 CB LYS A 6 24.568 19.492 25.379 1.00 0.00 C ATOM 90 CG LYS A 6 25.555 18.425 24.886 1.00 0.00 C ATOM 91 CD LYS A 6 24.919 17.036 24.780 1.00 0.00 C ATOM 92 CE LYS A 6 25.968 15.936 24.979 1.00 0.00 C ATOM 93 NZ LYS A 6 27.033 15.929 23.948 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.070 20.970 27.281 1.00 0.00 H new ATOM 0 HA LYS A 6 25.601 21.065 24.376 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.235 19.244 26.387 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.683 19.494 24.742 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.943 18.718 23.910 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.405 18.380 25.567 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.133 16.934 25.528 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.447 16.921 23.804 1.00 0.00 H new ATOM 0 HE2 LYS A 6 26.427 16.058 25.960 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.469 14.967 24.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.704 15.160 24.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.608 15.783 23.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.535 16.839 23.962 1.00 0.00 H new ATOM 107 N ASN A 7 24.560 23.025 26.389 1.00 0.00 N ATOM 108 CA ASN A 7 23.881 24.325 26.505 1.00 0.00 C ATOM 109 C ASN A 7 24.864 25.506 26.469 1.00 0.00 C ATOM 110 O ASN A 7 24.501 26.588 26.016 1.00 0.00 O ATOM 111 CB ASN A 7 23.048 24.410 27.799 1.00 0.00 C ATOM 112 CG ASN A 7 21.825 23.517 27.841 1.00 0.00 C ATOM 113 OD1 ASN A 7 21.526 22.897 28.849 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.043 23.467 26.793 1.00 0.00 N ATOM 0 H ASN A 7 25.357 22.939 27.019 1.00 0.00 H new ATOM 0 HA ASN A 7 23.223 24.396 25.639 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.691 24.158 28.643 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.729 25.443 27.939 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.188 22.912 26.821 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.289 23.983 25.948 1.00 0.00 H new ATOM 121 N GLN A 8 26.106 25.316 26.920 1.00 0.00 N ATOM 122 CA GLN A 8 27.144 26.348 27.007 1.00 0.00 C ATOM 123 C GLN A 8 27.954 26.445 25.706 1.00 0.00 C ATOM 124 O GLN A 8 29.168 26.603 25.730 1.00 0.00 O ATOM 125 CB GLN A 8 28.016 26.152 28.257 1.00 0.00 C ATOM 126 CG GLN A 8 28.565 24.727 28.418 1.00 0.00 C ATOM 127 CD GLN A 8 27.560 23.904 29.189 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.792 23.114 28.643 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.448 24.196 30.459 1.00 0.00 N ATOM 0 H GLN A 8 26.429 24.406 27.247 1.00 0.00 H new ATOM 0 HA GLN A 8 26.656 27.316 27.124 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.852 26.850 28.217 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.430 26.406 29.140 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.749 24.280 27.441 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.520 24.747 28.944 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.097 24.854 30.890 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.712 23.765 31.018 1.00 0.00 H new ATOM 138 N PHE A 9 27.303 26.254 24.556 1.00 0.00 N ATOM 139 CA PHE A 9 27.902 26.331 23.211 1.00 0.00 C ATOM 140 C PHE A 9 29.000 25.280 22.937 1.00 0.00 C ATOM 141 O PHE A 9 29.610 25.279 21.862 1.00 0.00 O ATOM 142 CB PHE A 9 28.355 27.786 22.948 1.00 0.00 C ATOM 143 CG PHE A 9 27.295 28.811 23.323 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.211 29.043 22.454 1.00 0.00 C ATOM 145 CD2 PHE A 9 27.333 29.450 24.578 1.00 0.00 C ATOM 146 CE1 PHE A 9 25.169 29.904 22.840 1.00 0.00 C ATOM 147 CE2 PHE A 9 26.285 30.302 24.968 1.00 0.00 C ATOM 148 CZ PHE A 9 25.203 30.526 24.100 1.00 0.00 C ATOM 0 H PHE A 9 26.308 26.033 24.529 1.00 0.00 H new ATOM 0 HA PHE A 9 27.134 26.064 22.485 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.264 27.987 23.515 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.606 27.899 21.893 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.180 28.558 21.489 1.00 0.00 H new ATOM 0 HD2 PHE A 9 28.169 29.285 25.242 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.343 30.087 22.169 1.00 0.00 H new ATOM 0 HE2 PHE A 9 26.312 30.784 25.934 1.00 0.00 H new ATOM 0 HZ PHE A 9 24.396 31.177 24.402 1.00 0.00 H new ATOM 158 N GLY A 10 29.238 24.363 23.883 1.00 0.00 N ATOM 159 CA GLY A 10 30.378 23.441 23.891 1.00 0.00 C ATOM 160 C GLY A 10 31.690 24.020 24.454 1.00 0.00 C ATOM 161 O GLY A 10 32.739 23.411 24.237 1.00 0.00 O ATOM 0 H GLY A 10 28.623 24.239 24.688 1.00 0.00 H new ATOM 0 HA2 GLY A 10 30.108 22.561 24.475 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.558 23.103 22.870 1.00 0.00 H new ATOM 165 N CYS A 11 31.657 25.150 25.170 1.00 0.00 N ATOM 166 CA CYS A 11 32.795 25.718 25.901 1.00 0.00 C ATOM 167 C CYS A 11 32.629 25.497 27.405 1.00 0.00 C ATOM 168 O CYS A 11 31.539 25.663 27.944 1.00 0.00 O ATOM 169 CB CYS A 11 32.972 27.196 25.572 1.00 0.00 C ATOM 170 SG CYS A 11 31.717 28.346 26.158 1.00 0.00 S ATOM 0 H CYS A 11 30.810 25.712 25.259 1.00 0.00 H new ATOM 0 HA CYS A 11 33.701 25.202 25.583 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.933 27.516 25.975 1.00 0.00 H new ATOM 0 HB3 CYS A 11 33.034 27.292 24.488 1.00 0.00 H new ATOM 175 N PHE A 12 33.709 25.128 28.092 1.00 0.00 N ATOM 176 CA PHE A 12 33.658 24.987 29.558 1.00 0.00 C ATOM 177 C PHE A 12 35.013 25.215 30.247 1.00 0.00 C ATOM 178 O PHE A 12 36.030 25.353 29.573 1.00 0.00 O ATOM 179 CB PHE A 12 33.024 23.630 29.939 1.00 0.00 C ATOM 180 CG PHE A 12 33.879 22.405 29.667 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.513 21.761 30.742 1.00 0.00 C ATOM 182 CD2 PHE A 12 34.033 21.908 28.359 1.00 0.00 C ATOM 183 CE1 PHE A 12 35.320 20.637 30.515 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.846 20.784 28.132 1.00 0.00 C ATOM 185 CZ PHE A 12 35.503 20.159 29.206 1.00 0.00 C ATOM 0 H PHE A 12 34.616 24.923 27.673 1.00 0.00 H new ATOM 0 HA PHE A 12 33.020 25.786 29.936 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.778 23.650 31.001 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.085 23.523 29.396 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.379 22.133 31.747 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.529 22.388 27.533 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.800 20.139 31.345 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.966 20.400 27.130 1.00 0.00 H new ATOM 0 HZ PHE A 12 36.148 19.312 29.025 1.00 0.00 H new ATOM 195 N ALA A 13 35.023 25.222 31.589 1.00 0.00 N ATOM 196 CA ALA A 13 36.198 25.321 32.474 1.00 0.00 C ATOM 197 C ALA A 13 37.168 26.491 32.194 1.00 0.00 C ATOM 198 O ALA A 13 38.352 26.431 32.552 1.00 0.00 O ATOM 199 CB ALA A 13 36.896 23.958 32.507 1.00 0.00 C ATOM 0 H ALA A 13 34.155 25.154 32.121 1.00 0.00 H new ATOM 0 HA ALA A 13 35.825 25.582 33.464 1.00 0.00 H new ATOM 0 HB1 ALA A 13 37.769 24.012 33.158 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.206 23.205 32.887 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.211 23.686 31.500 1.00 0.00 H new ATOM 205 N ASN A 14 36.693 27.548 31.527 1.00 0.00 N ATOM 206 CA ASN A 14 37.499 28.607 30.944 1.00 0.00 C ATOM 207 C ASN A 14 38.572 28.038 29.984 1.00 0.00 C ATOM 208 O ASN A 14 39.771 28.307 30.130 1.00 0.00 O ATOM 209 CB ASN A 14 37.982 29.578 32.044 1.00 0.00 C ATOM 210 CG ASN A 14 38.305 30.927 31.483 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.600 31.915 31.653 1.00 0.00 O ATOM 212 ND2 ASN A 14 39.414 30.983 30.803 1.00 0.00 N ATOM 0 H ASN A 14 35.694 27.688 31.377 1.00 0.00 H new ATOM 0 HA ASN A 14 36.896 29.232 30.285 1.00 0.00 H new ATOM 0 HB2 ASN A 14 37.211 29.676 32.808 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.865 29.165 32.533 1.00 0.00 H new ATOM 0 HD21 ASN A 14 39.718 31.867 30.394 1.00 0.00 H new ATOM 0 HD22 ASN A 14 39.979 30.143 30.679 1.00 0.00 H new ATOM 219 N VAL A 15 38.130 27.227 29.016 1.00 0.00 N ATOM 220 CA VAL A 15 38.940 26.695 27.913 1.00 0.00 C ATOM 221 C VAL A 15 38.411 27.322 26.621 1.00 0.00 C ATOM 222 O VAL A 15 37.260 27.757 26.537 1.00 0.00 O ATOM 223 CB VAL A 15 38.904 25.148 27.890 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.875 24.504 26.890 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.267 24.547 29.255 1.00 0.00 C ATOM 0 H VAL A 15 37.161 26.911 28.978 1.00 0.00 H new ATOM 0 HA VAL A 15 39.991 26.955 28.036 1.00 0.00 H new ATOM 0 HB VAL A 15 37.876 24.931 27.599 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.783 23.419 26.941 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.636 24.842 25.882 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.896 24.794 27.137 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.230 23.459 29.195 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.273 24.861 29.535 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.557 24.894 30.006 1.00 0.00 H new ATOM 235 N ASP A 16 39.230 27.341 25.581 1.00 0.00 N ATOM 236 CA ASP A 16 38.966 27.935 24.266 1.00 0.00 C ATOM 237 C ASP A 16 38.776 26.830 23.233 1.00 0.00 C ATOM 238 O ASP A 16 39.297 26.797 22.118 1.00 0.00 O ATOM 239 CB ASP A 16 40.043 28.996 24.008 1.00 0.00 C ATOM 240 CG ASP A 16 39.984 29.704 22.658 1.00 0.00 C ATOM 241 OD1 ASP A 16 38.907 30.184 22.235 1.00 0.00 O ATOM 242 OD2 ASP A 16 41.058 29.854 22.027 1.00 0.00 O1- ATOM 0 H ASP A 16 40.157 26.917 25.629 1.00 0.00 H new ATOM 0 HA ASP A 16 38.024 28.480 24.203 1.00 0.00 H new ATOM 0 HB2 ASP A 16 39.976 29.749 24.793 1.00 0.00 H new ATOM 0 HB3 ASP A 16 41.020 28.522 24.104 1.00 0.00 H new ATOM 247 N VAL A 17 37.944 25.922 23.728 1.00 0.00 N ATOM 248 CA VAL A 17 37.373 24.720 23.168 1.00 0.00 C ATOM 249 C VAL A 17 36.797 24.967 21.758 1.00 0.00 C ATOM 250 O VAL A 17 36.395 26.085 21.419 1.00 0.00 O ATOM 251 CB VAL A 17 36.263 24.279 24.149 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.968 22.788 23.919 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.494 24.371 25.643 1.00 0.00 C ATOM 0 H VAL A 17 37.608 26.041 24.684 1.00 0.00 H new ATOM 0 HA VAL A 17 38.133 23.948 23.049 1.00 0.00 H new ATOM 0 HB VAL A 17 35.479 24.999 23.916 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.186 22.462 24.605 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.636 22.637 22.892 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.872 22.206 24.097 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.608 24.019 26.171 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.349 23.753 25.918 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.692 25.407 25.917 1.00 0.00 H new ATOM 263 N LYS A 18 36.701 23.930 20.919 1.00 0.00 N ATOM 264 CA LYS A 18 36.201 24.035 19.531 1.00 0.00 C ATOM 265 C LYS A 18 34.732 24.450 19.458 1.00 0.00 C ATOM 266 O LYS A 18 34.312 25.082 18.490 1.00 0.00 O ATOM 267 CB LYS A 18 36.451 22.729 18.765 1.00 0.00 C ATOM 268 CG LYS A 18 37.929 22.336 18.608 1.00 0.00 C ATOM 269 CD LYS A 18 38.754 23.385 17.873 1.00 0.00 C ATOM 270 CE LYS A 18 40.193 22.902 17.729 1.00 0.00 C ATOM 271 NZ LYS A 18 41.029 23.950 17.113 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.969 22.981 21.181 1.00 0.00 H new ATOM 0 HA LYS A 18 36.766 24.834 19.050 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.929 21.921 19.277 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.008 22.817 17.773 1.00 0.00 H new ATOM 0 HG2 LYS A 18 38.361 22.169 19.595 1.00 0.00 H new ATOM 0 HG3 LYS A 18 37.992 21.391 18.069 1.00 0.00 H new ATOM 0 HD2 LYS A 18 38.324 23.575 16.889 1.00 0.00 H new ATOM 0 HD3 LYS A 18 38.730 24.328 18.419 1.00 0.00 H new ATOM 0 HE2 LYS A 18 40.594 22.637 18.707 1.00 0.00 H new ATOM 0 HE3 LYS A 18 40.221 22.000 17.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 42.006 23.606 17.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 40.655 24.184 16.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 41.016 24.801 17.711 1.00 0.00 H new ATOM 285 N GLY A 19 33.952 24.143 20.496 1.00 0.00 N ATOM 286 CA GLY A 19 32.622 24.706 20.701 1.00 0.00 C ATOM 287 C GLY A 19 32.756 26.159 21.146 1.00 0.00 C ATOM 288 O GLY A 19 32.695 26.465 22.334 1.00 0.00 O ATOM 0 H GLY A 19 34.233 23.488 21.226 1.00 0.00 H new ATOM 0 HA2 GLY A 19 32.043 24.647 19.779 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.082 24.131 21.454 1.00 0.00 H new ATOM 292 N ASP A 20 33.046 27.059 20.206 1.00 0.00 N ATOM 293 CA ASP A 20 33.207 28.499 20.462 1.00 0.00 C ATOM 294 C ASP A 20 31.899 29.215 20.840 1.00 0.00 C ATOM 295 O ASP A 20 30.810 28.837 20.403 1.00 0.00 O ATOM 296 CB ASP A 20 33.859 29.184 19.262 1.00 0.00 C ATOM 297 CG ASP A 20 32.943 29.235 18.045 1.00 0.00 C ATOM 298 OD1 ASP A 20 32.846 28.211 17.324 1.00 0.00 O ATOM 299 OD2 ASP A 20 32.362 30.307 17.765 1.00 0.00 O1- ATOM 0 H ASP A 20 33.179 26.808 19.226 1.00 0.00 H new ATOM 0 HA ASP A 20 33.857 28.578 21.333 1.00 0.00 H new ATOM 0 HB2 ASP A 20 34.145 30.199 19.539 1.00 0.00 H new ATOM 0 HB3 ASP A 20 34.775 28.655 19.000 1.00 0.00 H new ATOM 304 N CYS A 21 32.021 30.297 21.607 1.00 0.00 N ATOM 305 CA CYS A 21 30.921 31.213 21.919 1.00 0.00 C ATOM 306 C CYS A 21 30.961 32.500 21.082 1.00 0.00 C ATOM 307 O CYS A 21 29.930 33.152 20.907 1.00 0.00 O ATOM 308 CB CYS A 21 31.009 31.532 23.402 1.00 0.00 C ATOM 309 SG CYS A 21 29.554 32.370 24.056 1.00 0.00 S ATOM 0 H CYS A 21 32.904 30.568 22.039 1.00 0.00 H new ATOM 0 HA CYS A 21 29.974 30.733 21.672 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.161 30.605 23.955 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.885 32.156 23.578 1.00 0.00 H new ATOM 314 N LYS A 22 32.133 32.840 20.526 1.00 0.00 N ATOM 315 CA LYS A 22 32.357 33.946 19.580 1.00 0.00 C ATOM 316 C LYS A 22 31.196 34.099 18.576 1.00 0.00 C ATOM 317 O LYS A 22 30.632 35.186 18.488 1.00 0.00 O ATOM 318 CB LYS A 22 33.697 33.657 18.869 1.00 0.00 C ATOM 319 CG LYS A 22 34.162 34.700 17.839 1.00 0.00 C ATOM 320 CD LYS A 22 34.859 35.936 18.424 1.00 0.00 C ATOM 321 CE LYS A 22 36.264 35.618 18.958 1.00 0.00 C ATOM 322 NZ LYS A 22 37.040 36.846 19.259 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.991 32.328 20.732 1.00 0.00 H new ATOM 0 HA LYS A 22 32.399 34.897 20.111 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.472 33.557 19.628 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.617 32.693 18.367 1.00 0.00 H new ATOM 0 HG2 LYS A 22 34.844 34.216 17.139 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.296 35.030 17.264 1.00 0.00 H new ATOM 0 HD2 LYS A 22 34.931 36.707 17.656 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.251 36.345 19.231 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.179 35.013 19.861 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.803 35.020 18.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.903 36.862 18.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 36.462 37.683 19.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 37.299 36.855 20.266 1.00 0.00 H new ATOM 336 N ARG A 23 30.767 33.020 17.900 1.00 0.00 N ATOM 337 CA ARG A 23 29.683 33.048 16.890 1.00 0.00 C ATOM 338 C ARG A 23 28.285 33.399 17.418 1.00 0.00 C ATOM 339 O ARG A 23 27.517 34.027 16.690 1.00 0.00 O ATOM 340 CB ARG A 23 29.622 31.673 16.212 1.00 0.00 C ATOM 341 CG ARG A 23 30.683 31.432 15.126 1.00 0.00 C ATOM 342 CD ARG A 23 30.929 29.935 14.855 1.00 0.00 C ATOM 343 NE ARG A 23 29.690 29.133 14.943 1.00 0.00 N ATOM 344 CZ ARG A 23 29.315 28.307 15.903 1.00 0.00 C ATOM 345 NH1 ARG A 23 30.091 27.987 16.902 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 28.113 27.820 15.919 1.00 0.00 N ATOM 0 H ARG A 23 31.164 32.091 18.037 1.00 0.00 H new ATOM 0 HA ARG A 23 29.940 33.855 16.204 1.00 0.00 H new ATOM 0 HB2 ARG A 23 29.726 30.903 16.977 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.635 31.548 15.767 1.00 0.00 H new ATOM 0 HG2 ARG A 23 30.368 31.917 14.202 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.619 31.901 15.429 1.00 0.00 H new ATOM 0 HD2 ARG A 23 31.366 29.815 13.864 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.656 29.554 15.572 1.00 0.00 H new ATOM 0 HE ARG A 23 29.041 29.230 14.162 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.030 28.379 16.964 1.00 0.00 H new ATOM 0 HH12 ARG A 23 29.758 27.344 17.621 1.00 0.00 H new ATOM 0 HH21 ARG A 23 27.450 28.074 15.187 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.831 27.183 16.664 1.00 0.00 H new ATOM 360 N HIS A 24 27.951 33.026 18.656 1.00 0.00 N ATOM 361 CA HIS A 24 26.685 33.397 19.306 1.00 0.00 C ATOM 362 C HIS A 24 26.678 34.886 19.662 1.00 0.00 C ATOM 363 O HIS A 24 25.743 35.605 19.305 1.00 0.00 O ATOM 364 CB HIS A 24 26.434 32.485 20.523 1.00 0.00 C ATOM 365 CG HIS A 24 25.554 33.076 21.602 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.213 33.459 21.471 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.963 33.320 22.879 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.859 33.945 22.675 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.881 33.860 23.542 1.00 0.00 N ATOM 0 H HIS A 24 28.556 32.452 19.244 1.00 0.00 H new ATOM 0 HA HIS A 24 25.857 33.243 18.614 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.980 31.558 20.174 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.396 32.223 20.964 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.943 33.128 23.291 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.886 34.348 22.912 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.861 34.145 24.521 1.00 0.00 H new ATOM 377 N CYS A 25 27.749 35.380 20.289 1.00 0.00 N ATOM 378 CA CYS A 25 27.847 36.790 20.667 1.00 0.00 C ATOM 379 C CYS A 25 28.058 37.731 19.463 1.00 0.00 C ATOM 380 O CYS A 25 27.569 38.866 19.486 1.00 0.00 O ATOM 381 CB CYS A 25 28.919 36.951 21.744 1.00 0.00 C ATOM 382 SG CYS A 25 28.360 36.473 23.406 1.00 0.00 S ATOM 0 H CYS A 25 28.563 34.821 20.546 1.00 0.00 H new ATOM 0 HA CYS A 25 26.888 37.099 21.082 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.786 36.348 21.474 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.247 37.990 21.765 1.00 0.00 H new ATOM 387 N LYS A 26 28.667 37.261 18.363 1.00 0.00 N ATOM 388 CA LYS A 26 28.840 38.053 17.130 1.00 0.00 C ATOM 389 C LYS A 26 27.499 38.515 16.542 1.00 0.00 C ATOM 390 O LYS A 26 27.433 39.613 15.989 1.00 0.00 O ATOM 391 CB LYS A 26 29.676 37.242 16.116 1.00 0.00 C ATOM 392 CG LYS A 26 30.047 37.990 14.821 1.00 0.00 C ATOM 393 CD LYS A 26 30.959 39.217 15.007 1.00 0.00 C ATOM 394 CE LYS A 26 32.363 38.912 15.557 1.00 0.00 C ATOM 395 NZ LYS A 26 33.176 38.135 14.597 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.055 36.320 18.301 1.00 0.00 H new ATOM 0 HA LYS A 26 29.380 38.968 17.375 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.595 36.918 16.605 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.121 36.342 15.850 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.540 37.291 14.146 1.00 0.00 H new ATOM 0 HG3 LYS A 26 29.128 38.312 14.331 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.064 39.721 14.046 1.00 0.00 H new ATOM 0 HD3 LYS A 26 30.466 39.917 15.682 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.872 39.847 15.790 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.274 38.356 16.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 34.114 37.951 15.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 32.703 37.231 14.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 33.283 38.676 13.715 1.00 0.00 H new ATOM 409 N ALA A 27 26.415 37.765 16.755 1.00 0.00 N ATOM 410 CA ALA A 27 25.067 38.149 16.318 1.00 0.00 C ATOM 411 C ALA A 27 24.500 39.363 17.083 1.00 0.00 C ATOM 412 O ALA A 27 23.692 40.110 16.526 1.00 0.00 O ATOM 413 CB ALA A 27 24.160 36.928 16.474 1.00 0.00 C ATOM 0 H ALA A 27 26.446 36.868 17.239 1.00 0.00 H new ATOM 0 HA ALA A 27 25.116 38.467 15.277 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.149 37.183 16.156 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.539 36.112 15.858 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.145 36.617 17.519 1.00 0.00 H new ATOM 419 N GLU A 28 24.967 39.612 18.313 1.00 0.00 N ATOM 420 CA GLU A 28 24.680 40.839 19.091 1.00 0.00 C ATOM 421 C GLU A 28 25.727 41.945 18.847 1.00 0.00 C ATOM 422 O GLU A 28 25.775 42.946 19.566 1.00 0.00 O ATOM 423 CB GLU A 28 24.560 40.494 20.595 1.00 0.00 C ATOM 424 CG GLU A 28 23.567 39.368 20.937 1.00 0.00 C ATOM 425 CD GLU A 28 22.582 39.737 22.062 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.355 39.580 21.861 1.00 0.00 O ATOM 427 OE2 GLU A 28 23.004 40.163 23.176 1.00 0.00 O1- ATOM 0 H GLU A 28 25.568 38.956 18.812 1.00 0.00 H new ATOM 0 HA GLU A 28 23.727 41.240 18.746 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.545 40.211 20.965 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.263 41.394 21.134 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.002 39.108 20.042 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.125 38.479 21.231 1.00 0.00 H new ATOM 434 N ASP A 29 26.618 41.764 17.862 1.00 0.00 N ATOM 435 CA ASP A 29 27.803 42.585 17.581 1.00 0.00 C ATOM 436 C ASP A 29 28.783 42.653 18.774 1.00 0.00 C ATOM 437 O ASP A 29 29.404 43.693 19.033 1.00 0.00 O ATOM 438 CB ASP A 29 27.397 43.945 16.968 1.00 0.00 C ATOM 439 CG ASP A 29 28.457 44.519 16.030 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.833 43.808 15.065 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.846 45.710 16.167 1.00 0.00 O1- ATOM 0 H ASP A 29 26.524 40.993 17.200 1.00 0.00 H new ATOM 0 HA ASP A 29 28.394 42.090 16.811 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.462 43.826 16.421 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.207 44.657 17.771 1.00 0.00 H new ATOM 446 N LYS A 30 28.912 41.537 19.521 1.00 0.00 N ATOM 447 CA LYS A 30 29.750 41.360 20.713 1.00 0.00 C ATOM 448 C LYS A 30 30.795 40.245 20.565 1.00 0.00 C ATOM 449 O LYS A 30 30.665 39.348 19.740 1.00 0.00 O ATOM 450 CB LYS A 30 28.912 40.964 21.939 1.00 0.00 C ATOM 451 CG LYS A 30 27.766 41.883 22.332 1.00 0.00 C ATOM 452 CD LYS A 30 28.243 43.239 22.862 1.00 0.00 C ATOM 453 CE LYS A 30 27.020 44.124 23.092 1.00 0.00 C ATOM 454 NZ LYS A 30 26.398 44.480 21.800 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.400 40.686 19.289 1.00 0.00 H new ATOM 0 HA LYS A 30 30.238 42.327 20.837 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.500 39.971 21.759 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.584 40.880 22.793 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.122 42.043 21.467 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.160 41.394 23.094 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.797 43.109 23.791 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.921 43.707 22.149 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.298 43.603 23.720 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.312 45.029 23.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.725 45.260 21.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.136 44.777 21.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.895 43.654 21.417 1.00 0.00 H new ATOM 468 N GLU A 31 31.797 40.270 21.439 1.00 0.00 N ATOM 469 CA GLU A 31 32.716 39.143 21.677 1.00 0.00 C ATOM 470 C GLU A 31 32.033 38.116 22.602 1.00 0.00 C ATOM 471 O GLU A 31 31.191 38.508 23.408 1.00 0.00 O ATOM 472 CB GLU A 31 33.995 39.641 22.364 1.00 0.00 C ATOM 473 CG GLU A 31 34.898 40.452 21.431 1.00 0.00 C ATOM 474 CD GLU A 31 35.710 39.506 20.541 1.00 0.00 C ATOM 475 OE1 GLU A 31 36.816 39.100 20.975 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.239 39.095 19.459 1.00 0.00 O1- ATOM 0 H GLU A 31 32.003 41.085 22.016 1.00 0.00 H new ATOM 0 HA GLU A 31 32.968 38.686 20.720 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.724 40.255 23.223 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.552 38.786 22.747 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.294 41.118 20.814 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.569 41.081 22.016 1.00 0.00 H new ATOM 483 N GLY A 32 32.398 36.832 22.535 1.00 0.00 N ATOM 484 CA GLY A 32 31.845 35.766 23.393 1.00 0.00 C ATOM 485 C GLY A 32 32.888 35.139 24.320 1.00 0.00 C ATOM 486 O GLY A 32 33.832 34.532 23.814 1.00 0.00 O ATOM 0 H GLY A 32 33.097 36.493 21.874 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.033 36.176 23.994 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.413 34.988 22.763 1.00 0.00 H new ATOM 490 N ILE A 33 32.732 35.279 25.643 1.00 0.00 N ATOM 491 CA ILE A 33 33.682 34.776 26.652 1.00 0.00 C ATOM 492 C ILE A 33 33.112 33.688 27.576 1.00 0.00 C ATOM 493 O ILE A 33 32.146 33.883 28.315 1.00 0.00 O ATOM 494 CB ILE A 33 34.422 35.902 27.415 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.576 37.083 27.933 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.512 36.473 26.485 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.840 36.816 29.249 1.00 0.00 C ATOM 0 H ILE A 33 31.928 35.754 26.053 1.00 0.00 H new ATOM 0 HA ILE A 33 34.447 34.263 26.069 1.00 0.00 H new ATOM 0 HB ILE A 33 34.801 35.418 28.315 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.227 37.947 28.066 1.00 0.00 H new ATOM 0 HG13 ILE A 33 32.844 37.349 27.171 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.049 37.270 27.000 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.210 35.681 26.214 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.048 36.872 25.583 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.272 37.702 29.535 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.159 35.974 29.121 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.564 36.582 30.030 1.00 0.00 H new ATOM 509 N CYS A 34 33.756 32.522 27.556 1.00 0.00 N ATOM 510 CA CYS A 34 33.393 31.370 28.371 1.00 0.00 C ATOM 511 C CYS A 34 34.103 31.403 29.729 1.00 0.00 C ATOM 512 O CYS A 34 35.099 30.717 29.957 1.00 0.00 O ATOM 513 CB CYS A 34 33.649 30.099 27.578 1.00 0.00 C ATOM 514 SG CYS A 34 32.732 30.081 26.028 1.00 0.00 S ATOM 0 H CYS A 34 34.564 32.351 26.957 1.00 0.00 H new ATOM 0 HA CYS A 34 32.329 31.399 28.607 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.715 30.009 27.370 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.367 29.234 28.177 1.00 0.00 H new ATOM 519 N HIS A 35 33.562 32.204 30.647 1.00 0.00 N ATOM 520 CA HIS A 35 34.129 32.485 31.972 1.00 0.00 C ATOM 521 C HIS A 35 34.140 31.327 32.994 1.00 0.00 C ATOM 522 O HIS A 35 34.459 31.542 34.164 1.00 0.00 O ATOM 523 CB HIS A 35 33.439 33.740 32.524 1.00 0.00 C ATOM 524 CG HIS A 35 31.942 33.594 32.652 1.00 0.00 C ATOM 525 ND1 HIS A 35 31.251 33.279 33.825 1.00 0.00 N ATOM 526 CD2 HIS A 35 31.037 33.825 31.658 1.00 0.00 C ATOM 527 CE1 HIS A 35 29.946 33.312 33.507 1.00 0.00 C ATOM 528 NE2 HIS A 35 29.787 33.631 32.212 1.00 0.00 N ATOM 0 H HIS A 35 32.683 32.695 30.485 1.00 0.00 H new ATOM 0 HA HIS A 35 35.196 32.644 31.819 1.00 0.00 H new ATOM 0 HB2 HIS A 35 33.859 33.976 33.502 1.00 0.00 H new ATOM 0 HB3 HIS A 35 33.660 34.584 31.871 1.00 0.00 H new ATOM 0 HD2 HIS A 35 31.255 34.105 30.638 1.00 0.00 H new ATOM 0 HE1 HIS A 35 29.139 33.110 34.196 1.00 0.00 H new ATOM 0 HE2 HIS A 35 28.896 33.715 31.722 1.00 0.00 H new ATOM 536 N GLY A 36 33.841 30.100 32.574 1.00 0.00 N ATOM 537 CA GLY A 36 33.714 28.916 33.430 1.00 0.00 C ATOM 538 C GLY A 36 32.921 27.839 32.692 1.00 0.00 C ATOM 539 O GLY A 36 33.196 27.594 31.518 1.00 0.00 O ATOM 0 H GLY A 36 33.673 29.892 31.590 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.701 28.538 33.696 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.212 29.179 34.361 1.00 0.00 H new ATOM 543 N THR A 37 31.945 27.193 33.337 1.00 0.00 N ATOM 544 CA THR A 37 30.959 26.316 32.664 1.00 0.00 C ATOM 545 C THR A 37 29.799 27.077 31.992 1.00 0.00 C ATOM 546 O THR A 37 28.916 26.428 31.431 1.00 0.00 O ATOM 547 CB THR A 37 30.436 25.187 33.584 1.00 0.00 C ATOM 548 OG1 THR A 37 30.568 25.458 34.969 1.00 0.00 O ATOM 549 CG2 THR A 37 31.197 23.895 33.319 1.00 0.00 C ATOM 0 H THR A 37 31.809 27.258 34.346 1.00 0.00 H new ATOM 0 HA THR A 37 31.519 25.846 31.856 1.00 0.00 H new ATOM 0 HB THR A 37 29.375 25.105 33.346 1.00 0.00 H new ATOM 0 HG1 THR A 37 30.216 24.703 35.485 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.819 23.109 33.973 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.060 23.599 32.279 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.258 24.051 33.515 1.00 0.00 H new ATOM 557 N LYS A 38 29.788 28.423 32.003 1.00 0.00 N ATOM 558 CA LYS A 38 28.854 29.297 31.248 1.00 0.00 C ATOM 559 C LYS A 38 29.591 30.218 30.265 1.00 0.00 C ATOM 560 O LYS A 38 30.791 30.458 30.410 1.00 0.00 O ATOM 561 CB LYS A 38 28.042 30.183 32.215 1.00 0.00 C ATOM 562 CG LYS A 38 27.361 29.510 33.413 1.00 0.00 C ATOM 563 CD LYS A 38 26.345 28.430 33.032 1.00 0.00 C ATOM 564 CE LYS A 38 25.515 28.099 34.274 1.00 0.00 C ATOM 565 NZ LYS A 38 24.695 26.887 34.083 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.454 28.959 32.559 1.00 0.00 H new ATOM 0 HA LYS A 38 28.195 28.634 30.688 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.709 30.954 32.601 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.271 30.690 31.635 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.126 29.065 34.049 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.858 30.273 34.007 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.701 28.781 32.226 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.856 27.539 32.667 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.179 27.957 35.127 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.866 28.942 34.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 24.148 26.698 34.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.043 27.031 33.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 25.315 26.077 33.881 1.00 0.00 H new ATOM 579 N CYS A 39 28.853 30.805 29.317 1.00 0.00 N ATOM 580 CA CYS A 39 29.334 31.900 28.458 1.00 0.00 C ATOM 581 C CYS A 39 28.484 33.173 28.574 1.00 0.00 C ATOM 582 O CYS A 39 27.254 33.120 28.592 1.00 0.00 O ATOM 583 CB CYS A 39 29.425 31.475 26.986 1.00 0.00 C ATOM 584 SG CYS A 39 30.104 32.796 25.951 1.00 0.00 S ATOM 0 H CYS A 39 27.890 30.531 29.119 1.00 0.00 H new ATOM 0 HA CYS A 39 30.334 32.133 28.824 1.00 0.00 H new ATOM 0 HB2 CYS A 39 30.052 30.587 26.901 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.434 31.201 26.624 1.00 0.00 H new ATOM 589 N LYS A 40 29.160 34.324 28.571 1.00 0.00 N ATOM 590 CA LYS A 40 28.616 35.691 28.589 1.00 0.00 C ATOM 591 C LYS A 40 29.293 36.505 27.476 1.00 0.00 C ATOM 592 O LYS A 40 30.407 36.173 27.073 1.00 0.00 O ATOM 593 CB LYS A 40 28.805 36.241 30.022 1.00 0.00 C ATOM 594 CG LYS A 40 29.100 37.735 30.164 1.00 0.00 C ATOM 595 CD LYS A 40 29.130 38.177 31.633 1.00 0.00 C ATOM 596 CE LYS A 40 27.732 38.153 32.267 1.00 0.00 C ATOM 597 NZ LYS A 40 27.726 38.826 33.583 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.180 34.329 28.555 1.00 0.00 H new ATOM 0 HA LYS A 40 27.549 35.741 28.372 1.00 0.00 H new ATOM 0 HB2 LYS A 40 27.902 36.019 30.591 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.620 35.690 30.491 1.00 0.00 H new ATOM 0 HG2 LYS A 40 30.059 37.961 29.698 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.342 38.307 29.629 1.00 0.00 H new ATOM 0 HD2 LYS A 40 29.795 37.522 32.196 1.00 0.00 H new ATOM 0 HD3 LYS A 40 29.542 39.184 31.701 1.00 0.00 H new ATOM 0 HE2 LYS A 40 27.021 38.643 31.602 1.00 0.00 H new ATOM 0 HE3 LYS A 40 27.401 37.121 32.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 26.768 38.793 33.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 28.387 38.342 34.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.019 39.817 33.467 1.00 0.00 H new ATOM 611 N CYS A 41 28.660 37.557 26.964 1.00 0.00 N ATOM 612 CA CYS A 41 29.338 38.406 25.983 1.00 0.00 C ATOM 613 C CYS A 41 30.331 39.385 26.642 1.00 0.00 C ATOM 614 O CYS A 41 30.117 39.840 27.769 1.00 0.00 O ATOM 615 CB CYS A 41 28.359 39.119 25.053 1.00 0.00 C ATOM 616 SG CYS A 41 27.243 38.054 24.091 1.00 0.00 S ATOM 0 H CYS A 41 27.709 37.838 27.201 1.00 0.00 H new ATOM 0 HA CYS A 41 29.928 37.737 25.357 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.752 39.799 25.651 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.932 39.731 24.357 1.00 0.00 H new ATOM 621 N GLY A 42 31.414 39.708 25.934 1.00 0.00 N ATOM 622 CA GLY A 42 32.517 40.508 26.447 1.00 0.00 C ATOM 623 C GLY A 42 32.321 42.007 26.191 1.00 0.00 C ATOM 624 O GLY A 42 31.895 42.753 27.081 1.00 0.00 O ATOM 0 H GLY A 42 31.548 39.412 24.967 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.620 40.336 27.518 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.447 40.181 25.981 1.00 0.00 H new ATOM 628 N VAL A 43 32.646 42.445 24.970 1.00 0.00 N ATOM 629 CA VAL A 43 32.620 43.836 24.524 1.00 0.00 C ATOM 630 C VAL A 43 32.128 43.948 23.077 1.00 0.00 C ATOM 631 O VAL A 43 32.149 42.952 22.350 1.00 0.00 O ATOM 632 CB VAL A 43 34.027 44.464 24.634 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.558 44.418 26.071 1.00 0.00 C ATOM 634 CG2 VAL A 43 35.053 43.784 23.711 1.00 0.00 C ATOM 0 H VAL A 43 32.948 41.807 24.234 1.00 0.00 H new ATOM 0 HA VAL A 43 31.928 44.374 25.171 1.00 0.00 H new ATOM 0 HB VAL A 43 33.906 45.501 24.320 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.550 44.869 26.107 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.884 44.970 26.726 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.618 43.382 26.404 1.00 0.00 H new ATOM 0 HG21 VAL A 43 36.024 44.265 23.829 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.136 42.729 23.974 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.727 43.875 22.675 1.00 0.00 H new ATOM 644 N PRO A 44 31.708 45.146 22.624 1.00 0.00 N ATOM 645 CA PRO A 44 31.448 45.453 21.215 1.00 0.00 C ATOM 646 C PRO A 44 32.656 45.136 20.333 1.00 0.00 C ATOM 647 O PRO A 44 33.786 45.541 20.638 1.00 0.00 O ATOM 648 CB PRO A 44 31.124 46.954 21.188 1.00 0.00 C ATOM 649 CG PRO A 44 30.576 47.232 22.587 1.00 0.00 C ATOM 650 CD PRO A 44 31.378 46.283 23.466 1.00 0.00 C ATOM 0 HA PRO A 44 30.632 44.848 20.819 1.00 0.00 H new ATOM 0 HB2 PRO A 44 32.012 47.551 20.980 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.392 47.192 20.417 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.723 48.272 22.878 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.506 47.032 22.648 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.280 46.766 23.841 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.798 45.971 24.335 1.00 0.00 H new ATOM 658 N ILE A 45 32.444 44.436 19.217 1.00 0.00 N ATOM 659 CA ILE A 45 33.540 43.881 18.394 1.00 0.00 C ATOM 660 C ILE A 45 34.446 44.947 17.775 1.00 0.00 C ATOM 661 O ILE A 45 35.651 44.731 17.683 1.00 0.00 O ATOM 662 CB ILE A 45 33.020 42.888 17.326 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.038 43.492 16.296 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.363 41.707 18.048 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.723 43.992 15.018 1.00 0.00 C ATOM 0 H ILE A 45 31.513 44.234 18.852 1.00 0.00 H new ATOM 0 HA ILE A 45 34.167 43.324 19.090 1.00 0.00 H new ATOM 0 HB ILE A 45 33.884 42.578 16.739 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.295 42.740 16.030 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.502 44.320 16.759 1.00 0.00 H new ATOM 0 HG21 ILE A 45 31.989 40.994 17.313 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.097 41.217 18.688 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.535 42.068 18.657 1.00 0.00 H new ATOM 0 HD11 ILE A 45 31.974 44.403 14.341 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.446 44.767 15.272 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.236 43.162 14.532 1.00 0.00 H new ATOM 677 N SER A 46 33.904 46.115 17.435 1.00 0.00 N ATOM 678 CA SER A 46 34.596 47.139 16.649 1.00 0.00 C ATOM 679 C SER A 46 35.884 47.664 17.309 1.00 0.00 C ATOM 680 O SER A 46 35.825 48.337 18.346 1.00 0.00 O ATOM 681 CB SER A 46 33.633 48.295 16.375 1.00 0.00 C ATOM 682 OG SER A 46 32.549 47.846 15.589 1.00 0.00 O ATOM 0 H SER A 46 32.956 46.382 17.701 1.00 0.00 H new ATOM 0 HA SER A 46 34.911 46.668 15.718 1.00 0.00 H new ATOM 0 HB2 SER A 46 33.265 48.704 17.316 1.00 0.00 H new ATOM 0 HB3 SER A 46 34.156 49.101 15.861 1.00 0.00 H new ATOM 0 HG SER A 46 31.936 48.592 15.420 1.00 0.00 H new ATOM 688 N TYR A 47 37.039 47.369 16.706 1.00 0.00 N ATOM 689 CA TYR A 47 38.368 47.730 17.229 1.00 0.00 C ATOM 690 C TYR A 47 38.815 49.168 16.877 1.00 0.00 C ATOM 691 O TYR A 47 39.723 49.706 17.525 1.00 0.00 O ATOM 692 CB TYR A 47 39.415 46.714 16.740 1.00 0.00 C ATOM 693 CG TYR A 47 39.185 45.274 17.174 1.00 0.00 C ATOM 694 CD1 TYR A 47 39.335 44.910 18.525 1.00 0.00 C ATOM 695 CD2 TYR A 47 38.865 44.292 16.214 1.00 0.00 C ATOM 696 CE1 TYR A 47 39.165 43.563 18.917 1.00 0.00 C ATOM 697 CE2 TYR A 47 38.694 42.951 16.603 1.00 0.00 C ATOM 698 CZ TYR A 47 38.838 42.582 17.958 1.00 0.00 C ATOM 699 OH TYR A 47 38.683 41.283 18.325 1.00 0.00 O ATOM 0 H TYR A 47 37.082 46.862 15.822 1.00 0.00 H new ATOM 0 HA TYR A 47 38.287 47.700 18.316 1.00 0.00 H new ATOM 0 HB2 TYR A 47 39.445 46.746 15.651 1.00 0.00 H new ATOM 0 HB3 TYR A 47 40.396 47.030 17.096 1.00 0.00 H new ATOM 0 HD1 TYR A 47 39.580 45.660 19.262 1.00 0.00 H new ATOM 0 HD2 TYR A 47 38.751 44.570 15.177 1.00 0.00 H new ATOM 0 HE1 TYR A 47 39.286 43.284 19.953 1.00 0.00 H new ATOM 0 HE2 TYR A 47 38.452 42.202 15.863 1.00 0.00 H new ATOM 0 HH TYR A 47 38.458 40.745 17.537 1.00 0.00 H new ATOM 709 N LEU A 48 38.187 49.787 15.868 1.00 0.00 N ATOM 710 CA LEU A 48 38.465 51.150 15.394 1.00 0.00 C ATOM 711 C LEU A 48 37.181 51.947 15.125 1.00 0.00 C ATOM 712 O LEU A 48 36.751 52.661 16.059 1.00 0.00 O ATOM 713 CB LEU A 48 39.513 51.138 14.246 1.00 0.00 C ATOM 714 CG LEU A 48 39.249 50.357 12.940 1.00 0.00 C ATOM 715 CD1 LEU A 48 40.325 50.746 11.924 1.00 0.00 C ATOM 716 CD2 LEU A 48 39.339 48.836 13.094 1.00 0.00 C ATOM 717 OXT LEU A 48 36.578 51.781 14.037 1.00 0.00 O1- ATOM 0 H LEU A 48 37.442 49.334 15.339 1.00 0.00 H new ATOM 0 HA LEU A 48 38.942 51.714 16.196 1.00 0.00 H new ATOM 0 HB2 LEU A 48 39.694 52.176 13.967 1.00 0.00 H new ATOM 0 HB3 LEU A 48 40.443 50.754 14.666 1.00 0.00 H new ATOM 0 HG LEU A 48 38.234 50.611 12.633 1.00 0.00 H new ATOM 0 HD11 LEU A 48 40.158 50.205 10.992 1.00 0.00 H new ATOM 0 HD12 LEU A 48 40.276 51.818 11.735 1.00 0.00 H new ATOM 0 HD13 LEU A 48 41.308 50.492 12.320 1.00 0.00 H new ATOM 0 HD21 LEU A 48 39.141 48.361 12.133 1.00 0.00 H new ATOM 0 HD22 LEU A 48 40.338 48.563 13.435 1.00 0.00 H new ATOM 0 HD23 LEU A 48 38.602 48.500 13.824 1.00 0.00 H new TER 729 LEU A 48