USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 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 7 THR OG1 : rot 160:sc= -0.0205 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -176:sc= 1.19 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot -25:sc= 1.01 USER MOD Single : A 1 MET CE :methyl -173:sc=-0.000672 (180deg=-0.0528) USER MOD Single : A 1 MET N :NH3+ 172:sc= 2.35 (180deg=2.2) USER MOD Single : A 2 GLN : amide:sc= -0.481 X(o=-0.48,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= 1.28 (180deg=-0.173!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 2.18 (180deg=2.05) USER MOD Single : A 29 LYS NZ :NH3+ -165:sc=-0.00127 (180deg=-0.175) USER MOD Single : A 31 GLN : amide:sc= -0.472 K(o=-0.47,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.291 K(o=-0.29,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 55 THR OG1 : rot -65:sc= 1.29 USER MOD Single : A 57 SER OG : rot -14:sc= 0.0998 USER MOD Single : A 59 TYR OH : rot 70:sc= 0.402 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 62 GLN : amide:sc= -0.057 X(o=-0.057,f=-0.14) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 87:sc= 1.17 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.898 -6.872 -4.653 1.00 9.67 N ATOM 2 CA MET A 1 11.814 -7.180 -3.249 1.00 10.38 C ATOM 3 C MET A 1 10.466 -7.464 -2.746 1.00 9.62 C ATOM 4 O MET A 1 9.485 -7.102 -3.328 1.00 9.62 O ATOM 5 CB MET A 1 12.534 -6.121 -2.365 1.00 13.77 C ATOM 6 CG MET A 1 11.842 -4.753 -2.304 1.00 16.29 C ATOM 7 SD MET A 1 12.626 -3.732 -1.066 1.00 17.17 S ATOM 8 CE MET A 1 11.371 -2.477 -1.430 1.00 16.11 C ATOM 0 H1 MET A 1 12.862 -6.556 -4.882 1.00 9.67 H new ATOM 0 H2 MET A 1 11.671 -7.721 -5.209 1.00 9.67 H new ATOM 0 H3 MET A 1 11.222 -6.116 -4.884 1.00 9.67 H new ATOM 0 HA MET A 1 12.351 -8.125 -3.163 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.621 -6.513 -1.352 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.547 -5.983 -2.742 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.895 -4.265 -3.277 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.786 -4.880 -2.068 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.608 -1.559 -0.893 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.356 -2.277 -2.501 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.392 -2.839 -1.115 1.00 16.11 H new ATOM 20 N GLN A 2 10.413 -8.126 -1.561 1.00 9.27 N ATOM 21 CA GLN A 2 9.185 -8.761 -0.962 1.00 9.07 C ATOM 22 C GLN A 2 8.602 -7.759 0.009 1.00 8.72 C ATOM 23 O GLN A 2 9.291 -7.189 0.830 1.00 8.22 O ATOM 24 CB GLN A 2 9.485 -10.055 -0.139 1.00 14.46 C ATOM 25 CG GLN A 2 8.160 -10.752 0.295 1.00 17.01 C ATOM 26 CD GLN A 2 8.469 -12.008 1.150 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.273 -13.123 0.658 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.109 -11.806 2.342 1.00 19.49 N ATOM 0 H GLN A 2 11.238 -8.242 -0.972 1.00 9.27 H new ATOM 0 HA GLN A 2 8.523 -9.034 -1.784 1.00 9.07 H new ATOM 0 HB2 GLN A 2 10.084 -10.742 -0.737 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.075 -9.803 0.742 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.545 -10.057 0.867 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.585 -11.036 -0.586 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.241 -10.859 2.696 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.455 -12.603 2.877 1.00 19.49 H new ATOM 37 N ILE A 3 7.278 -7.527 -0.057 1.00 5.87 N ATOM 38 CA ILE A 3 6.595 -6.872 1.068 1.00 5.07 C ATOM 39 C ILE A 3 5.259 -7.548 1.361 1.00 4.01 C ATOM 40 O ILE A 3 4.702 -8.337 0.648 1.00 4.61 O ATOM 41 CB ILE A 3 6.325 -5.399 0.776 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.398 -5.183 -0.409 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.674 -4.672 0.496 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.006 -3.738 -0.652 1.00 10.83 C ATOM 0 H ILE A 3 6.681 -7.773 -0.846 1.00 5.87 H new ATOM 0 HA ILE A 3 7.257 -6.959 1.929 1.00 5.07 H new ATOM 0 HB ILE A 3 5.829 -4.990 1.656 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.881 -5.570 -1.306 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.492 -5.770 -0.256 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.483 -3.619 0.287 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.321 -4.757 1.369 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.162 -5.130 -0.364 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.344 -3.681 -1.516 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.491 -3.348 0.226 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.901 -3.145 -0.840 1.00 10.83 H new ATOM 56 N PHE A 4 4.753 -7.167 2.531 1.00 4.55 N ATOM 57 CA PHE A 4 3.515 -7.619 3.102 1.00 4.68 C ATOM 58 C PHE A 4 2.550 -6.498 3.428 1.00 5.30 C ATOM 59 O PHE A 4 2.858 -5.425 3.915 1.00 5.58 O ATOM 60 CB PHE A 4 3.705 -8.496 4.419 1.00 4.83 C ATOM 61 CG PHE A 4 4.768 -9.515 4.263 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.415 -10.695 3.474 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.072 -9.503 4.910 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.252 -11.803 3.523 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.872 -10.624 4.878 1.00 10.61 C ATOM 66 CZ PHE A 4 6.538 -11.785 4.193 1.00 8.90 C ATOM 0 H PHE A 4 5.234 -6.496 3.130 1.00 4.55 H new ATOM 0 HA PHE A 4 3.092 -8.239 2.311 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.950 -7.843 5.256 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.764 -8.989 4.664 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.522 -10.705 2.866 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.413 -8.612 5.417 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.932 -12.715 3.042 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.809 -10.599 5.414 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.204 -12.634 4.161 1.00 8.90 H new ATOM 76 N VAL A 5 1.246 -6.748 3.155 1.00 4.44 N ATOM 77 CA VAL A 5 0.187 -5.737 3.429 1.00 3.87 C ATOM 78 C VAL A 5 -0.732 -6.514 4.354 1.00 4.93 C ATOM 79 O VAL A 5 -1.222 -7.593 3.937 1.00 6.84 O ATOM 80 CB VAL A 5 -0.566 -5.131 2.265 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.876 -4.437 2.659 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.332 -4.199 1.406 1.00 9.13 C ATOM 0 H VAL A 5 0.904 -7.621 2.754 1.00 4.44 H new ATOM 0 HA VAL A 5 0.639 -4.827 3.825 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.855 -5.981 1.648 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.354 -4.030 1.768 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.543 -5.159 3.131 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.663 -3.629 3.359 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.253 -3.788 0.583 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.709 -3.385 2.025 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.171 -4.769 1.006 1.00 9.13 H new ATOM 92 N LYS A 6 -1.063 -5.970 5.571 1.00 6.04 N ATOM 93 CA LYS A 6 -1.930 -6.573 6.598 1.00 6.12 C ATOM 94 C LYS A 6 -3.244 -5.857 6.590 1.00 6.57 C ATOM 95 O LYS A 6 -3.234 -4.646 6.356 1.00 5.76 O ATOM 96 CB LYS A 6 -1.336 -6.446 8.102 1.00 7.45 C ATOM 97 CG LYS A 6 -0.104 -7.299 8.333 1.00 11.12 C ATOM 98 CD LYS A 6 -0.275 -8.786 8.268 1.00 14.54 C ATOM 99 CE LYS A 6 1.050 -9.561 8.540 1.00 18.84 C ATOM 100 NZ LYS A 6 0.923 -11.086 8.619 1.00 20.55 N ATOM 0 H LYS A 6 -0.708 -5.058 5.859 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.014 -7.632 6.352 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.090 -5.403 8.301 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.108 -6.734 8.816 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.647 -7.013 7.596 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.300 -7.049 9.314 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.026 -9.093 8.997 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.655 -9.060 7.284 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.762 -9.314 7.752 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.474 -9.201 9.477 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.844 -11.499 8.869 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.222 -11.339 9.344 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.617 -11.457 7.697 1.00 20.55 H new ATOM 114 N THR A 7 -4.352 -6.556 6.648 1.00 7.41 N ATOM 115 CA THR A 7 -5.701 -5.964 6.521 1.00 7.48 C ATOM 116 C THR A 7 -6.461 -5.956 7.894 1.00 8.75 C ATOM 117 O THR A 7 -5.936 -6.308 8.947 1.00 8.58 O ATOM 118 CB THR A 7 -6.527 -6.767 5.520 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.810 -8.040 5.975 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.735 -6.981 4.195 1.00 9.17 C ATOM 0 H THR A 7 -4.363 -7.567 6.786 1.00 7.41 H new ATOM 0 HA THR A 7 -5.575 -4.936 6.181 1.00 7.48 H new ATOM 0 HB THR A 7 -7.441 -6.191 5.374 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.579 -8.399 5.485 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.343 -7.556 3.496 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.494 -6.013 3.755 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.814 -7.524 4.406 1.00 9.17 H new ATOM 128 N LEU A 8 -7.750 -5.431 7.899 1.00 9.84 N ATOM 129 CA LEU A 8 -8.604 -5.359 9.032 1.00 14.15 C ATOM 130 C LEU A 8 -8.893 -6.695 9.701 1.00 17.37 C ATOM 131 O LEU A 8 -8.875 -6.845 10.921 1.00 17.01 O ATOM 132 CB LEU A 8 -10.026 -4.717 8.832 1.00 16.63 C ATOM 133 CG LEU A 8 -9.915 -3.192 8.604 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.314 -2.699 8.333 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.278 -2.442 9.855 1.00 18.59 C ATOM 0 H LEU A 8 -8.182 -5.049 7.057 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.983 -4.704 9.643 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.522 -5.181 7.980 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.645 -4.914 9.707 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.249 -2.983 7.767 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.294 -1.622 8.164 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.711 -3.198 7.449 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.950 -2.920 9.190 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.220 -1.373 9.648 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.900 -2.608 10.734 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.276 -2.830 10.041 1.00 18.59 H new ATOM 147 N THR A 9 -9.024 -7.816 8.900 1.00 18.33 N ATOM 148 CA THR A 9 -9.184 -9.208 9.330 1.00 19.24 C ATOM 149 C THR A 9 -7.816 -9.892 9.514 1.00 19.48 C ATOM 150 O THR A 9 -7.750 -11.089 9.851 1.00 23.14 O ATOM 151 CB THR A 9 -10.008 -10.161 8.429 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.439 -10.172 7.107 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.435 -9.578 8.318 1.00 19.70 C ATOM 0 H THR A 9 -9.017 -7.736 7.883 1.00 18.33 H new ATOM 0 HA THR A 9 -9.751 -9.074 10.251 1.00 19.24 H new ATOM 0 HB THR A 9 -10.012 -11.168 8.847 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.956 -10.775 6.533 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.045 -10.226 7.688 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.880 -9.514 9.311 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.388 -8.583 7.876 1.00 19.70 H new ATOM 161 N GLY A 10 -6.643 -9.158 9.346 1.00 19.43 N ATOM 162 CA GLY A 10 -5.294 -9.653 9.561 1.00 18.74 C ATOM 163 C GLY A 10 -4.832 -10.499 8.403 1.00 17.62 C ATOM 164 O GLY A 10 -3.808 -11.173 8.520 1.00 19.74 O ATOM 0 H GLY A 10 -6.657 -8.183 9.048 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.613 -8.813 9.695 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.261 -10.240 10.479 1.00 18.74 H new ATOM 168 N LYS A 11 -5.579 -10.562 7.342 1.00 13.56 N ATOM 169 CA LYS A 11 -5.215 -11.234 6.118 1.00 11.91 C ATOM 170 C LYS A 11 -3.893 -10.680 5.582 1.00 10.18 C ATOM 171 O LYS A 11 -3.584 -9.539 5.801 1.00 9.10 O ATOM 172 CB LYS A 11 -6.320 -11.126 4.993 1.00 13.43 C ATOM 173 CG LYS A 11 -6.177 -12.062 3.846 1.00 16.69 C ATOM 174 CD LYS A 11 -7.348 -12.071 2.777 1.00 17.92 C ATOM 175 CE LYS A 11 -7.275 -10.996 1.697 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.346 -11.101 0.708 1.00 21.93 N ATOM 0 H LYS A 11 -6.501 -10.129 7.298 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.112 -12.289 6.370 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.295 -11.292 5.452 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.319 -10.107 4.607 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.247 -11.825 3.329 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.072 -13.072 4.243 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.362 -13.046 2.291 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.296 -11.964 3.305 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.318 -10.014 2.167 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.313 -11.064 1.190 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.595 -10.152 0.363 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.026 -11.686 -0.090 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.181 -11.540 1.146 1.00 21.93 H new ATOM 190 N THR A 12 -2.980 -11.534 4.965 1.00 9.63 N ATOM 191 CA THR A 12 -1.762 -10.934 4.448 1.00 9.85 C ATOM 192 C THR A 12 -1.805 -11.029 2.938 1.00 11.66 C ATOM 193 O THR A 12 -2.180 -12.051 2.356 1.00 12.33 O ATOM 194 CB THR A 12 -0.478 -11.682 4.913 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.431 -11.899 6.314 1.00 10.91 O ATOM 196 CG2 THR A 12 0.732 -10.857 4.487 1.00 9.63 C ATOM 0 H THR A 12 -3.083 -12.541 4.840 1.00 9.63 H new ATOM 0 HA THR A 12 -1.717 -9.909 4.816 1.00 9.85 H new ATOM 0 HB THR A 12 -0.480 -12.668 4.448 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.976 -11.223 6.768 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.645 -11.361 4.802 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.734 -10.747 3.403 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.683 -9.872 4.951 1.00 9.63 H new ATOM 204 N ILE A 13 -1.438 -9.959 2.285 1.00 10.42 N ATOM 205 CA ILE A 13 -1.195 -9.828 0.823 1.00 11.84 C ATOM 206 C ILE A 13 0.336 -9.781 0.692 1.00 10.55 C ATOM 207 O ILE A 13 0.956 -8.880 1.273 1.00 11.92 O ATOM 208 CB ILE A 13 -1.818 -8.654 0.034 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.294 -8.475 0.432 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.638 -8.931 -1.496 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.872 -7.155 0.004 1.00 16.46 C ATOM 0 H ILE A 13 -1.282 -9.076 2.772 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.710 -10.669 0.359 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.314 -7.717 0.272 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.882 -9.280 -0.009 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.385 -8.569 1.514 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.073 -8.111 -2.068 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.576 -9.013 -1.729 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.140 -9.862 -1.759 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.915 -7.096 0.317 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.308 -6.344 0.465 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.813 -7.066 -1.081 1.00 16.46 H new ATOM 223 N THR A 14 0.960 -10.798 -0.013 1.00 9.39 N ATOM 224 CA THR A 14 2.385 -10.633 -0.324 1.00 9.63 C ATOM 225 C THR A 14 2.385 -9.974 -1.692 1.00 11.20 C ATOM 226 O THR A 14 1.576 -10.396 -2.521 1.00 11.63 O ATOM 227 CB THR A 14 3.195 -11.922 -0.452 1.00 10.38 C ATOM 228 OG1 THR A 14 3.012 -12.872 0.597 1.00 16.30 O ATOM 229 CG2 THR A 14 4.708 -11.647 -0.612 1.00 11.66 C ATOM 0 H THR A 14 0.521 -11.659 -0.340 1.00 9.39 H new ATOM 0 HA THR A 14 2.851 -10.081 0.493 1.00 9.63 H new ATOM 0 HB THR A 14 2.790 -12.373 -1.358 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.569 -13.660 0.425 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.243 -12.593 -0.699 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.877 -11.051 -1.509 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.073 -11.103 0.259 1.00 11.66 H new ATOM 237 N LEU A 15 3.356 -9.063 -1.993 1.00 8.29 N ATOM 238 CA LEU A 15 3.517 -8.383 -3.243 1.00 9.03 C ATOM 239 C LEU A 15 5.030 -8.418 -3.533 1.00 8.59 C ATOM 240 O LEU A 15 5.876 -8.715 -2.704 1.00 7.79 O ATOM 241 CB LEU A 15 3.020 -6.915 -3.206 1.00 11.08 C ATOM 242 CG LEU A 15 1.491 -6.722 -3.279 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.235 -5.209 -3.084 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.858 -7.315 -4.514 1.00 15.27 C ATOM 0 H LEU A 15 4.066 -8.794 -1.312 1.00 8.29 H new ATOM 0 HA LEU A 15 2.920 -8.872 -4.013 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.382 -6.452 -2.288 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.475 -6.376 -4.037 1.00 11.08 H new ATOM 0 HG LEU A 15 0.994 -7.285 -2.489 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.164 -5.013 -3.127 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.623 -4.896 -2.115 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.738 -4.650 -3.873 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.217 -7.138 -4.492 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.285 -6.848 -5.402 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.049 -8.388 -4.541 1.00 15.27 H new ATOM 256 N GLU A 16 5.463 -8.079 -4.762 1.00 11.04 N ATOM 257 CA GLU A 16 6.827 -8.123 -5.270 1.00 11.50 C ATOM 258 C GLU A 16 6.970 -6.813 -5.961 1.00 10.13 C ATOM 259 O GLU A 16 6.228 -6.403 -6.869 1.00 9.83 O ATOM 260 CB GLU A 16 6.953 -9.293 -6.338 1.00 17.22 C ATOM 261 CG GLU A 16 8.357 -9.335 -6.943 1.00 23.33 C ATOM 262 CD GLU A 16 9.599 -9.299 -5.958 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.662 -10.206 -5.085 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.521 -8.502 -6.183 1.00 28.90 O ATOM 0 H GLU A 16 4.811 -7.743 -5.471 1.00 11.04 H new ATOM 0 HA GLU A 16 7.575 -8.294 -4.496 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.729 -10.249 -5.864 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.217 -9.149 -7.129 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.434 -10.242 -7.543 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.450 -8.492 -7.627 1.00 23.33 H new ATOM 271 N VAL A 17 7.994 -6.039 -5.457 1.00 8.99 N ATOM 272 CA VAL A 17 8.053 -4.617 -5.689 1.00 8.85 C ATOM 273 C VAL A 17 9.463 -4.185 -5.849 1.00 8.04 C ATOM 274 O VAL A 17 10.408 -4.927 -5.545 1.00 8.99 O ATOM 275 CB VAL A 17 7.430 -3.851 -4.488 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.941 -3.989 -4.305 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.151 -4.284 -3.161 1.00 10.54 C ATOM 0 H VAL A 17 8.764 -6.407 -4.898 1.00 8.99 H new ATOM 0 HA VAL A 17 7.493 -4.395 -6.597 1.00 8.85 H new ATOM 0 HB VAL A 17 7.588 -2.799 -4.725 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.626 -3.410 -3.437 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.429 -3.618 -5.193 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.689 -5.038 -4.153 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.715 -3.748 -2.318 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.026 -5.357 -3.012 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.213 -4.049 -3.231 1.00 10.54 H new ATOM 287 N GLU A 18 9.686 -2.929 -6.249 1.00 7.29 N ATOM 288 CA GLU A 18 11.009 -2.340 -6.308 1.00 7.08 C ATOM 289 C GLU A 18 10.970 -0.975 -5.522 1.00 6.45 C ATOM 290 O GLU A 18 9.920 -0.397 -5.257 1.00 5.28 O ATOM 291 CB GLU A 18 11.527 -2.025 -7.730 1.00 10.28 C ATOM 292 CG GLU A 18 11.468 -3.281 -8.685 1.00 12.65 C ATOM 293 CD GLU A 18 12.410 -3.203 -9.844 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.251 -2.167 -10.561 1.00 18.17 O ATOM 295 OE2 GLU A 18 13.380 -3.991 -9.966 1.00 14.33 O ATOM 0 H GLU A 18 8.942 -2.296 -6.541 1.00 7.29 H new ATOM 0 HA GLU A 18 11.683 -3.083 -5.882 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.934 -1.218 -8.159 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.555 -1.667 -7.668 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.693 -4.177 -8.106 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.451 -3.392 -9.062 1.00 12.65 H new ATOM 302 N PRO A 19 12.123 -0.429 -5.021 1.00 7.24 N ATOM 303 CA PRO A 19 12.218 0.795 -4.171 1.00 7.07 C ATOM 304 C PRO A 19 11.670 2.046 -4.963 1.00 6.65 C ATOM 305 O PRO A 19 11.355 3.051 -4.308 1.00 6.37 O ATOM 306 CB PRO A 19 13.657 0.894 -3.891 1.00 7.61 C ATOM 307 CG PRO A 19 14.156 -0.552 -3.878 1.00 8.16 C ATOM 308 CD PRO A 19 13.386 -1.132 -5.049 1.00 7.49 C ATOM 0 HA PRO A 19 11.627 0.753 -3.256 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.168 1.482 -4.654 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.841 1.384 -2.935 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.235 -0.618 -4.020 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.926 -1.059 -2.941 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.911 -0.971 -5.991 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.246 -2.208 -4.941 1.00 7.49 H new ATOM 316 N SER A 20 11.657 1.954 -6.292 1.00 6.80 N ATOM 317 CA SER A 20 11.194 3.034 -7.108 1.00 6.28 C ATOM 318 C SER A 20 9.722 2.931 -7.432 1.00 8.45 C ATOM 319 O SER A 20 9.224 3.833 -8.065 1.00 7.26 O ATOM 320 CB SER A 20 11.945 3.063 -8.446 1.00 8.57 C ATOM 321 OG SER A 20 11.934 1.837 -9.156 1.00 11.13 O ATOM 0 H SER A 20 11.966 1.133 -6.812 1.00 6.80 H new ATOM 0 HA SER A 20 11.375 3.939 -6.528 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.507 3.837 -9.077 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.980 3.351 -8.261 1.00 8.57 H new ATOM 0 HG SER A 20 12.431 1.940 -9.995 1.00 11.13 H new ATOM 327 N ASP A 21 8.976 1.832 -7.054 1.00 7.50 N ATOM 328 CA ASP A 21 7.528 1.718 -7.221 1.00 7.70 C ATOM 329 C ASP A 21 6.783 2.801 -6.473 1.00 7.08 C ATOM 330 O ASP A 21 7.108 3.148 -5.330 1.00 8.11 O ATOM 331 CB ASP A 21 7.060 0.298 -6.765 1.00 11.00 C ATOM 332 CG ASP A 21 7.638 -0.759 -7.709 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.347 -0.468 -8.701 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.390 -1.956 -7.460 1.00 14.36 O ATOM 0 H ASP A 21 9.395 1.008 -6.623 1.00 7.50 H new ATOM 0 HA ASP A 21 7.295 1.852 -8.277 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.388 0.106 -5.743 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.971 0.245 -6.766 1.00 11.00 H new ATOM 339 N THR A 22 5.775 3.450 -7.059 1.00 5.37 N ATOM 340 CA THR A 22 5.034 4.479 -6.394 1.00 6.01 C ATOM 341 C THR A 22 3.877 3.911 -5.601 1.00 8.01 C ATOM 342 O THR A 22 3.392 2.865 -5.977 1.00 8.11 O ATOM 343 CB THR A 22 4.551 5.570 -7.277 1.00 8.92 C ATOM 344 OG1 THR A 22 3.686 5.147 -8.325 1.00 10.22 O ATOM 345 CG2 THR A 22 5.697 6.309 -7.874 1.00 9.65 C ATOM 0 H THR A 22 5.462 3.263 -8.012 1.00 5.37 H new ATOM 0 HA THR A 22 5.758 4.933 -5.717 1.00 6.01 H new ATOM 0 HB THR A 22 3.964 6.215 -6.624 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.413 5.923 -8.857 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.321 7.104 -8.518 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.304 6.742 -7.079 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.305 5.623 -8.463 1.00 9.65 H new ATOM 353 N ILE A 23 3.480 4.505 -4.457 1.00 8.32 N ATOM 354 CA ILE A 23 2.456 3.946 -3.579 1.00 9.92 C ATOM 355 C ILE A 23 1.125 3.700 -4.273 1.00 10.01 C ATOM 356 O ILE A 23 0.462 2.659 -4.083 1.00 8.71 O ATOM 357 CB ILE A 23 2.337 4.896 -2.373 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.645 4.913 -1.558 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.108 4.621 -1.467 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.204 3.645 -0.934 1.00 12.30 C ATOM 0 H ILE A 23 3.867 5.388 -4.124 1.00 8.32 H new ATOM 0 HA ILE A 23 2.754 2.950 -3.253 1.00 9.92 H new ATOM 0 HB ILE A 23 2.167 5.888 -2.791 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.420 5.314 -2.210 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.506 5.630 -0.749 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.098 5.333 -0.642 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.194 4.729 -2.051 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.168 3.607 -1.071 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.129 3.877 -0.405 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.478 3.234 -0.232 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.407 2.913 -1.716 1.00 12.30 H new ATOM 372 N GLU A 24 0.821 4.572 -5.309 1.00 9.54 N ATOM 373 CA GLU A 24 -0.270 4.255 -6.266 1.00 11.81 C ATOM 374 C GLU A 24 -0.150 2.929 -7.115 1.00 11.14 C ATOM 375 O GLU A 24 -1.047 2.114 -7.192 1.00 10.62 O ATOM 376 CB GLU A 24 -0.469 5.389 -7.296 1.00 19.24 C ATOM 377 CG GLU A 24 -1.794 5.236 -7.977 1.00 27.76 C ATOM 378 CD GLU A 24 -2.041 6.321 -9.015 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.450 6.220 -10.124 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.822 7.328 -8.774 1.00 34.80 O ATOM 0 H GLU A 24 1.302 5.455 -5.482 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.106 4.123 -5.579 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.417 6.357 -6.798 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.333 5.366 -8.034 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.842 4.259 -8.458 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.588 5.263 -7.231 1.00 27.76 H new ATOM 387 N ASN A 25 1.042 2.685 -7.638 1.00 9.43 N ATOM 388 CA ASN A 25 1.406 1.430 -8.297 1.00 10.96 C ATOM 389 C ASN A 25 1.267 0.171 -7.404 1.00 9.68 C ATOM 390 O ASN A 25 0.932 -0.916 -7.853 1.00 9.33 O ATOM 391 CB ASN A 25 2.839 1.505 -8.838 1.00 16.78 C ATOM 392 CG ASN A 25 3.274 0.518 -9.985 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.168 -0.267 -9.759 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.725 0.669 -11.204 1.00 24.70 N ATOM 0 H ASN A 25 1.802 3.365 -7.618 1.00 9.43 H new ATOM 0 HA ASN A 25 0.688 1.317 -9.109 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.002 2.521 -9.198 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.516 1.352 -7.998 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.060 0.108 -11.987 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.973 1.344 -11.345 1.00 24.70 H new ATOM 401 N VAL A 26 1.607 0.277 -6.129 1.00 6.52 N ATOM 402 CA VAL A 26 1.361 -0.743 -5.053 1.00 5.53 C ATOM 403 C VAL A 26 -0.122 -0.938 -4.825 1.00 4.42 C ATOM 404 O VAL A 26 -0.622 -2.041 -4.828 1.00 3.40 O ATOM 405 CB VAL A 26 2.107 -0.436 -3.742 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.841 -1.564 -2.663 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.596 -0.336 -4.184 1.00 8.12 C ATOM 0 H VAL A 26 2.085 1.104 -5.772 1.00 6.52 H new ATOM 0 HA VAL A 26 1.778 -1.684 -5.413 1.00 5.53 H new ATOM 0 HB VAL A 26 1.778 0.480 -3.251 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.379 -1.324 -1.746 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.773 -1.622 -2.453 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.188 -2.524 -3.047 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.219 -0.118 -3.317 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.908 -1.282 -4.627 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.705 0.462 -4.919 1.00 8.12 H new ATOM 417 N LYS A 27 -0.947 0.105 -4.721 1.00 2.64 N ATOM 418 CA LYS A 27 -2.385 -0.028 -4.680 1.00 4.14 C ATOM 419 C LYS A 27 -3.034 -0.633 -5.882 1.00 5.58 C ATOM 420 O LYS A 27 -4.063 -1.294 -5.857 1.00 4.11 O ATOM 421 CB LYS A 27 -3.073 1.355 -4.297 1.00 3.97 C ATOM 422 CG LYS A 27 -2.588 1.999 -2.942 1.00 7.45 C ATOM 423 CD LYS A 27 -3.153 3.391 -2.476 1.00 9.02 C ATOM 424 CE LYS A 27 -2.663 4.572 -3.248 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.632 5.615 -2.903 1.00 15.47 N ATOM 0 H LYS A 27 -0.622 1.070 -4.663 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.555 -0.765 -3.895 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.893 2.067 -5.103 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.151 1.202 -4.242 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.803 1.282 -2.149 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.504 2.094 -3.000 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.241 3.362 -2.540 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.899 3.534 -1.426 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.650 4.851 -2.959 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.646 4.375 -4.320 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.269 6.541 -3.208 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.535 5.422 -3.382 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.781 5.624 -1.874 1.00 15.47 H new ATOM 439 N ALA A 28 -2.448 -0.423 -7.047 1.00 6.61 N ATOM 440 CA ALA A 28 -2.862 -1.048 -8.300 1.00 7.74 C ATOM 441 C ALA A 28 -2.645 -2.578 -8.405 1.00 9.17 C ATOM 442 O ALA A 28 -3.573 -3.230 -8.879 1.00 11.45 O ATOM 443 CB ALA A 28 -2.054 -0.279 -9.439 1.00 7.68 C ATOM 0 H ALA A 28 -1.650 0.203 -7.155 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.945 -0.958 -8.388 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.313 -0.694 -10.413 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.311 0.780 -9.416 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.984 -0.396 -9.268 1.00 7.68 H new ATOM 449 N LYS A 29 -1.553 -3.082 -7.849 1.00 8.96 N ATOM 450 CA LYS A 29 -1.347 -4.445 -7.498 1.00 7.90 C ATOM 451 C LYS A 29 -2.473 -5.002 -6.604 1.00 6.92 C ATOM 452 O LYS A 29 -3.008 -6.082 -6.821 1.00 6.87 O ATOM 453 CB LYS A 29 0.064 -4.641 -6.917 1.00 10.28 C ATOM 454 CG LYS A 29 1.187 -4.451 -7.957 1.00 14.94 C ATOM 455 CD LYS A 29 2.530 -4.549 -7.301 1.00 19.69 C ATOM 456 CE LYS A 29 3.715 -4.746 -8.305 1.00 22.63 C ATOM 457 NZ LYS A 29 3.639 -6.110 -8.861 1.00 24.98 N ATOM 0 H LYS A 29 -0.747 -2.498 -7.624 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.401 -5.045 -8.406 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.213 -3.936 -6.099 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.138 -5.642 -6.492 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.100 -5.207 -8.737 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.082 -3.480 -8.441 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.706 -3.644 -6.720 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.520 -5.382 -6.598 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.660 -4.008 -9.105 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.669 -4.596 -7.799 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.540 -6.347 -9.323 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.454 -6.788 -8.094 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.869 -6.158 -9.558 1.00 24.98 H new ATOM 471 N ILE A 30 -2.995 -4.243 -5.612 1.00 4.57 N ATOM 472 CA ILE A 30 -4.003 -4.633 -4.663 1.00 5.58 C ATOM 473 C ILE A 30 -5.387 -4.554 -5.339 1.00 7.26 C ATOM 474 O ILE A 30 -6.359 -5.247 -4.992 1.00 9.46 O ATOM 475 CB ILE A 30 -4.007 -3.798 -3.351 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.608 -3.894 -2.666 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.174 -4.219 -2.456 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.388 -3.040 -1.419 1.00 2.00 C ATOM 0 H ILE A 30 -2.686 -3.282 -5.464 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.767 -5.653 -4.361 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.171 -2.743 -3.569 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.432 -4.936 -2.399 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.851 -3.622 -3.401 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.164 -3.626 -1.542 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.114 -4.056 -2.983 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.077 -5.275 -2.204 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.378 -3.199 -1.042 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.520 -1.988 -1.671 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.110 -3.323 -0.653 1.00 2.00 H new ATOM 490 N GLN A 31 -5.542 -3.698 -6.391 1.00 7.06 N ATOM 491 CA GLN A 31 -6.770 -3.562 -7.224 1.00 8.67 C ATOM 492 C GLN A 31 -6.916 -4.824 -8.004 1.00 10.90 C ATOM 493 O GLN A 31 -7.903 -5.475 -8.026 1.00 9.63 O ATOM 494 CB GLN A 31 -6.716 -2.336 -8.143 1.00 9.12 C ATOM 495 CG GLN A 31 -8.007 -2.238 -8.949 1.00 10.76 C ATOM 496 CD GLN A 31 -8.115 -0.972 -9.674 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.064 -0.211 -9.493 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.210 -0.717 -10.624 1.00 14.76 N ATOM 0 H GLN A 31 -4.796 -3.069 -6.689 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.637 -3.405 -6.582 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.577 -1.432 -7.551 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.861 -2.411 -8.815 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.054 -3.065 -9.658 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.860 -2.344 -8.279 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.426 -1.354 -10.766 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.303 0.115 -11.207 1.00 14.76 H new ATOM 507 N ASP A 32 -5.788 -5.370 -8.577 1.00 10.93 N ATOM 508 CA ASP A 32 -5.835 -6.732 -9.160 1.00 14.01 C ATOM 509 C ASP A 32 -6.170 -7.908 -8.252 1.00 14.04 C ATOM 510 O ASP A 32 -6.881 -8.836 -8.620 1.00 13.39 O ATOM 511 CB ASP A 32 -4.575 -7.057 -10.061 1.00 18.01 C ATOM 512 CG ASP A 32 -4.415 -6.140 -11.211 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.388 -5.931 -11.990 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.294 -5.619 -11.364 1.00 26.29 O ATOM 0 H ASP A 32 -4.884 -4.903 -8.640 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.729 -6.646 -9.778 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.677 -7.013 -9.444 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.658 -8.079 -10.431 1.00 18.01 H new ATOM 519 N LYS A 33 -5.522 -7.936 -7.002 1.00 14.22 N ATOM 520 CA LYS A 33 -5.746 -8.935 -6.012 1.00 14.00 C ATOM 521 C LYS A 33 -7.137 -8.855 -5.278 1.00 12.37 C ATOM 522 O LYS A 33 -7.803 -9.880 -5.167 1.00 12.17 O ATOM 523 CB LYS A 33 -4.656 -8.810 -4.952 1.00 18.62 C ATOM 524 CG LYS A 33 -3.229 -9.154 -5.359 1.00 24.00 C ATOM 525 CD LYS A 33 -2.959 -10.595 -5.683 1.00 27.61 C ATOM 526 CE LYS A 33 -1.443 -10.875 -5.771 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.162 -12.400 -5.744 1.00 30.06 N ATOM 0 H LYS A 33 -4.840 -7.233 -6.718 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.733 -9.887 -6.543 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.662 -7.784 -4.585 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.929 -9.450 -4.113 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.967 -8.553 -6.230 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.561 -8.854 -4.552 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.405 -11.232 -4.919 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.434 -10.853 -6.630 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.041 -10.443 -6.688 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.930 -10.391 -4.939 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.137 -12.565 -5.804 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.526 -12.805 -4.858 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.634 -12.854 -6.552 1.00 30.06 H new ATOM 541 N GLU A 34 -7.589 -7.718 -4.890 1.00 10.11 N ATOM 542 CA GLU A 34 -8.780 -7.594 -4.060 1.00 10.07 C ATOM 543 C GLU A 34 -9.892 -6.730 -4.615 1.00 9.32 C ATOM 544 O GLU A 34 -11.009 -6.721 -4.109 1.00 11.61 O ATOM 545 CB GLU A 34 -8.192 -6.860 -2.821 1.00 14.77 C ATOM 546 CG GLU A 34 -6.974 -7.650 -2.136 1.00 18.75 C ATOM 547 CD GLU A 34 -7.423 -8.935 -1.519 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.343 -8.863 -0.648 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.946 -10.050 -1.926 1.00 25.19 O ATOM 0 H GLU A 34 -7.155 -6.827 -5.130 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.249 -8.568 -3.918 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.850 -5.870 -3.122 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.982 -6.715 -2.084 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.207 -7.854 -2.883 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.516 -7.021 -1.373 1.00 18.75 H new ATOM 556 N GLY A 35 -9.599 -6.127 -5.768 1.00 7.22 N ATOM 557 CA GLY A 35 -10.660 -5.338 -6.462 1.00 6.29 C ATOM 558 C GLY A 35 -11.130 -4.064 -5.845 1.00 6.93 C ATOM 559 O GLY A 35 -12.330 -3.763 -5.871 1.00 7.41 O ATOM 0 H GLY A 35 -8.692 -6.155 -6.234 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.296 -5.105 -7.463 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.528 -5.986 -6.581 1.00 6.29 H new ATOM 563 N ILE A 36 -10.213 -3.258 -5.338 1.00 5.86 N ATOM 564 CA ILE A 36 -10.501 -1.975 -4.570 1.00 6.07 C ATOM 565 C ILE A 36 -9.874 -0.929 -5.396 1.00 6.36 C ATOM 566 O ILE A 36 -8.793 -1.226 -5.874 1.00 6.18 O ATOM 567 CB ILE A 36 -9.834 -2.076 -3.222 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.278 -3.325 -2.480 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.205 -0.820 -2.380 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.349 -3.638 -1.351 1.00 9.49 C ATOM 0 H ILE A 36 -9.215 -3.447 -5.430 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.559 -1.776 -4.399 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.756 -2.133 -3.372 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.288 -3.184 -2.096 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.314 -4.168 -3.170 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.727 -0.883 -1.402 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.861 0.077 -2.894 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.287 -0.774 -2.253 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.691 -4.537 -0.837 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.345 -3.803 -1.741 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.334 -2.803 -0.650 1.00 9.49 H new ATOM 582 N PRO A 37 -10.427 0.229 -5.612 1.00 8.65 N ATOM 583 CA PRO A 37 -9.809 1.230 -6.507 1.00 9.18 C ATOM 584 C PRO A 37 -8.657 1.948 -5.692 1.00 9.85 C ATOM 585 O PRO A 37 -8.948 2.176 -4.534 1.00 8.51 O ATOM 586 CB PRO A 37 -10.943 2.162 -6.887 1.00 11.42 C ATOM 587 CG PRO A 37 -12.016 2.012 -5.782 1.00 9.27 C ATOM 588 CD PRO A 37 -11.848 0.540 -5.335 1.00 8.33 C ATOM 0 HA PRO A 37 -9.354 0.824 -7.410 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.594 3.193 -6.953 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.351 1.900 -7.863 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.848 2.706 -4.959 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.018 2.207 -6.163 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.083 0.417 -4.278 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.514 -0.122 -5.888 1.00 8.33 H new ATOM 596 N PRO A 38 -7.462 2.223 -6.219 1.00 8.71 N ATOM 597 CA PRO A 38 -6.355 2.882 -5.509 1.00 9.08 C ATOM 598 C PRO A 38 -6.696 4.336 -4.934 1.00 9.28 C ATOM 599 O PRO A 38 -5.977 4.783 -4.074 1.00 6.50 O ATOM 600 CB PRO A 38 -5.248 3.079 -6.552 1.00 10.31 C ATOM 601 CG PRO A 38 -5.384 1.866 -7.414 1.00 10.81 C ATOM 602 CD PRO A 38 -6.923 1.600 -7.459 1.00 12.00 C ATOM 0 HA PRO A 38 -6.096 2.256 -4.655 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.388 3.998 -7.122 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.263 3.138 -6.090 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -4.980 2.039 -8.412 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.845 1.017 -6.995 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.373 2.040 -8.349 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.138 0.532 -7.489 1.00 12.00 H new ATOM 610 N ASP A 39 -7.768 4.942 -5.433 1.00 11.20 N ATOM 611 CA ASP A 39 -8.467 6.127 -4.984 1.00 14.96 C ATOM 612 C ASP A 39 -9.006 5.877 -3.585 1.00 13.99 C ATOM 613 O ASP A 39 -8.810 6.682 -2.675 1.00 13.75 O ATOM 614 CB ASP A 39 -9.574 6.527 -5.990 1.00 24.16 C ATOM 615 CG ASP A 39 -9.961 7.903 -5.747 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.053 8.730 -5.514 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.182 8.228 -5.841 1.00 34.22 O ATOM 0 H ASP A 39 -8.218 4.561 -6.265 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.782 6.974 -4.938 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.212 6.413 -7.012 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.436 5.869 -5.882 1.00 24.16 H new ATOM 622 N GLN A 40 -9.711 4.742 -3.354 1.00 11.60 N ATOM 623 CA GLN A 40 -10.325 4.475 -2.085 1.00 10.76 C ATOM 624 C GLN A 40 -9.376 3.761 -1.093 1.00 8.01 C ATOM 625 O GLN A 40 -9.546 3.898 0.128 1.00 8.96 O ATOM 626 CB GLN A 40 -11.507 3.482 -2.384 1.00 11.14 C ATOM 627 CG GLN A 40 -12.322 3.038 -1.127 1.00 14.85 C ATOM 628 CD GLN A 40 -13.423 2.119 -1.516 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.459 0.910 -1.368 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.395 2.733 -2.243 1.00 18.16 N ATOM 0 H GLN A 40 -9.853 4.011 -4.051 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.627 5.420 -1.633 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.188 3.952 -3.094 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.103 2.594 -2.870 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.662 2.543 -0.415 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.732 3.914 -0.625 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.373 3.745 -2.372 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.146 2.182 -2.659 1.00 18.16 H new ATOM 639 N GLN A 41 -8.320 3.034 -1.666 1.00 6.52 N ATOM 640 CA GLN A 41 -7.319 2.457 -0.800 1.00 3.87 C ATOM 641 C GLN A 41 -6.373 3.517 -0.264 1.00 4.79 C ATOM 642 O GLN A 41 -6.002 4.482 -0.921 1.00 6.34 O ATOM 643 CB GLN A 41 -6.402 1.487 -1.566 1.00 4.20 C ATOM 644 CG GLN A 41 -7.075 0.292 -2.243 1.00 3.20 C ATOM 645 CD GLN A 41 -6.021 -0.598 -2.922 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.934 -0.630 -2.401 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.398 -1.288 -4.016 1.00 7.13 N ATOM 0 H GLN A 41 -8.189 2.870 -2.664 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.878 1.960 -0.008 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.869 2.054 -2.329 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.653 1.107 -0.871 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.630 -0.288 -1.505 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.796 0.642 -2.982 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.346 -1.190 -4.379 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.735 -1.908 -4.481 1.00 7.13 H new ATOM 656 N ARG A 42 -5.990 3.373 1.024 1.00 5.73 N ATOM 657 CA ARG A 42 -4.922 4.099 1.673 1.00 6.97 C ATOM 658 C ARG A 42 -3.952 2.981 1.961 1.00 7.15 C ATOM 659 O ARG A 42 -4.359 1.872 2.289 1.00 7.33 O ATOM 660 CB ARG A 42 -5.448 4.851 2.962 1.00 13.23 C ATOM 661 CG ARG A 42 -6.158 6.120 2.679 1.00 21.27 C ATOM 662 CD ARG A 42 -6.867 6.676 3.866 1.00 26.14 C ATOM 663 NE ARG A 42 -7.086 8.180 3.519 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.058 8.999 3.983 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.940 8.423 4.803 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.194 10.191 3.517 1.00 36.39 N ATOM 0 H ARG A 42 -6.450 2.713 1.651 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.474 4.904 1.090 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.118 4.187 3.508 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.602 5.059 3.617 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.441 6.856 2.315 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.879 5.954 1.878 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.815 6.166 4.037 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.274 6.560 4.773 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.420 8.594 2.867 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.850 7.434 5.036 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.704 8.972 5.197 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.565 10.529 2.789 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.931 10.798 3.876 1.00 36.39 H new ATOM 680 N LEU A 43 -2.667 3.284 1.880 1.00 4.65 N ATOM 681 CA LEU A 43 -1.668 2.409 2.515 1.00 3.51 C ATOM 682 C LEU A 43 -0.901 3.137 3.673 1.00 5.56 C ATOM 683 O LEU A 43 -0.565 4.324 3.591 1.00 4.19 O ATOM 684 CB LEU A 43 -0.723 1.748 1.370 1.00 3.74 C ATOM 685 CG LEU A 43 -1.211 0.411 0.801 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.455 0.065 -0.480 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.031 -0.788 1.765 1.00 6.41 C ATOM 0 H LEU A 43 -2.289 4.100 1.399 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.166 1.581 3.020 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.626 2.458 0.549 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.274 1.604 1.786 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.276 0.558 0.624 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.815 -0.887 -0.869 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.620 0.846 -1.222 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.611 -0.011 -0.264 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.400 -1.696 1.289 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.026 -0.907 2.004 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.592 -0.605 2.682 1.00 6.41 H new ATOM 699 N ILE A 44 -0.811 2.464 4.821 1.00 4.58 N ATOM 700 CA ILE A 44 -0.402 2.950 6.089 1.00 5.55 C ATOM 701 C ILE A 44 0.825 2.081 6.556 1.00 5.46 C ATOM 702 O ILE A 44 0.825 0.883 6.410 1.00 6.04 O ATOM 703 CB ILE A 44 -1.535 2.804 7.103 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.842 3.517 6.655 1.00 10.31 C ATOM 705 CG2 ILE A 44 -1.172 3.174 8.526 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.691 5.000 6.303 1.00 13.90 C ATOM 0 H ILE A 44 -1.051 1.474 4.863 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.135 4.004 6.018 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.724 1.731 7.120 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.243 2.993 5.787 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.579 3.423 7.452 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -2.041 3.038 9.170 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.359 2.535 8.872 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.854 4.216 8.561 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.658 5.403 6.004 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.324 5.545 7.173 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.983 5.109 5.482 1.00 13.90 H new ATOM 718 N PHE A 45 1.917 2.747 6.948 1.00 6.75 N ATOM 719 CA PHE A 45 3.150 2.158 7.504 1.00 4.70 C ATOM 720 C PHE A 45 3.310 2.831 8.870 1.00 6.34 C ATOM 721 O PHE A 45 3.480 4.059 8.935 1.00 5.45 O ATOM 722 CB PHE A 45 4.354 2.459 6.555 1.00 5.51 C ATOM 723 CG PHE A 45 5.603 1.773 6.905 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.674 0.400 7.055 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.775 2.541 7.038 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.940 -0.207 7.357 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.986 1.935 7.248 1.00 6.64 C ATOM 728 CZ PHE A 45 8.106 0.560 7.428 1.00 6.84 C ATOM 0 H PHE A 45 1.972 3.764 6.885 1.00 6.75 H new ATOM 0 HA PHE A 45 3.109 1.073 7.601 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.076 2.180 5.539 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.535 3.534 6.552 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.788 -0.208 6.946 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.719 3.618 6.974 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.992 -1.272 7.532 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.877 2.545 7.275 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.066 0.102 7.616 1.00 6.84 H new ATOM 738 N ALA A 46 3.152 2.023 9.949 1.00 6.53 N ATOM 739 CA ALA A 46 3.258 2.371 11.322 1.00 7.15 C ATOM 740 C ALA A 46 2.450 3.661 11.702 1.00 9.00 C ATOM 741 O ALA A 46 3.003 4.580 12.285 1.00 11.15 O ATOM 742 CB ALA A 46 4.706 2.292 11.862 1.00 8.99 C ATOM 0 H ALA A 46 2.929 1.035 9.831 1.00 6.53 H new ATOM 0 HA ALA A 46 2.744 1.589 11.880 1.00 7.15 H new ATOM 0 HB1 ALA A 46 4.717 2.570 12.916 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.081 1.274 11.751 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.342 2.976 11.300 1.00 8.99 H new ATOM 748 N GLY A 47 1.150 3.656 11.324 1.00 9.35 N ATOM 749 CA GLY A 47 0.316 4.866 11.454 1.00 11.68 C ATOM 750 C GLY A 47 0.478 5.918 10.428 1.00 11.14 C ATOM 751 O GLY A 47 -0.396 6.707 10.253 1.00 13.93 O ATOM 0 H GLY A 47 0.668 2.845 10.936 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.729 4.556 11.456 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.519 5.312 12.428 1.00 11.68 H new ATOM 755 N LYS A 48 1.618 6.000 9.721 1.00 10.47 N ATOM 756 CA LYS A 48 1.868 7.075 8.699 1.00 8.82 C ATOM 757 C LYS A 48 1.172 6.780 7.415 1.00 7.68 C ATOM 758 O LYS A 48 1.294 5.742 6.835 1.00 6.47 O ATOM 759 CB LYS A 48 3.361 7.496 8.506 1.00 9.74 C ATOM 760 CG LYS A 48 3.620 8.647 7.595 1.00 14.14 C ATOM 761 CD LYS A 48 5.119 9.058 7.527 1.00 16.32 C ATOM 762 CE LYS A 48 5.361 10.235 6.669 1.00 20.04 C ATOM 763 NZ LYS A 48 6.800 10.625 6.741 1.00 23.92 N ATOM 0 H LYS A 48 2.391 5.343 9.826 1.00 10.47 H new ATOM 0 HA LYS A 48 1.419 7.972 9.125 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.776 7.737 9.485 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.912 6.634 8.130 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.275 8.392 6.593 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.031 9.502 7.926 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.477 9.271 8.534 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.703 8.217 7.153 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.087 10.008 5.639 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.733 11.066 6.990 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.966 11.454 6.135 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.048 10.859 7.724 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.391 9.834 6.414 1.00 23.92 H new ATOM 777 N GLN A 49 0.367 7.768 6.900 1.00 8.89 N ATOM 778 CA GLN A 49 -0.294 7.560 5.653 1.00 7.18 C ATOM 779 C GLN A 49 0.648 7.901 4.484 1.00 8.23 C ATOM 780 O GLN A 49 1.460 8.785 4.650 1.00 9.70 O ATOM 781 CB GLN A 49 -1.561 8.557 5.654 1.00 11.67 C ATOM 782 CG GLN A 49 -2.333 8.529 4.329 1.00 15.82 C ATOM 783 CD GLN A 49 -3.592 9.337 4.373 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.353 9.424 5.379 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.876 10.101 3.332 1.00 20.67 N ATOM 0 H GLN A 49 0.192 8.670 7.343 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.599 6.521 5.531 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.233 8.284 6.468 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.219 9.573 5.850 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.692 8.907 3.532 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.578 7.497 4.078 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.290 10.065 2.498 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.681 10.727 3.363 1.00 20.67 H new ATOM 794 N LEU A 50 0.673 7.142 3.391 1.00 6.51 N ATOM 795 CA LEU A 50 1.616 7.168 2.297 1.00 7.41 C ATOM 796 C LEU A 50 0.964 7.786 1.045 1.00 8.27 C ATOM 797 O LEU A 50 -0.158 7.447 0.757 1.00 8.34 O ATOM 798 CB LEU A 50 2.103 5.782 2.012 1.00 7.13 C ATOM 799 CG LEU A 50 2.713 5.155 3.267 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.296 3.730 2.946 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.842 5.947 3.991 1.00 9.11 C ATOM 0 H LEU A 50 -0.040 6.427 3.244 1.00 6.51 H new ATOM 0 HA LEU A 50 2.470 7.786 2.576 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.276 5.167 1.657 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.846 5.809 1.215 1.00 7.13 H new ATOM 0 HG LEU A 50 1.863 5.140 3.950 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.725 3.300 3.851 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.498 3.084 2.581 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.070 3.817 2.183 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.180 5.385 4.862 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.678 6.095 3.308 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.459 6.916 4.311 1.00 9.11 H new ATOM 813 N GLU A 51 1.696 8.570 0.240 1.00 9.43 N ATOM 814 CA GLU A 51 1.173 9.415 -0.780 1.00 11.90 C ATOM 815 C GLU A 51 1.468 8.961 -2.150 1.00 11.49 C ATOM 816 O GLU A 51 2.571 8.677 -2.474 1.00 9.88 O ATOM 817 CB GLU A 51 1.694 10.811 -0.580 1.00 16.56 C ATOM 818 CG GLU A 51 1.153 11.371 0.727 1.00 26.06 C ATOM 819 CD GLU A 51 1.520 12.823 0.851 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.049 13.644 0.004 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.186 13.251 1.861 1.00 33.44 O ATOM 0 H GLU A 51 2.713 8.616 0.306 1.00 9.43 H new ATOM 0 HA GLU A 51 0.088 9.383 -0.684 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.784 10.805 -0.562 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.392 11.446 -1.413 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.070 11.256 0.761 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.560 10.811 1.569 1.00 26.06 H new ATOM 828 N ASP A 52 0.432 9.021 -3.028 1.00 12.71 N ATOM 829 CA ASP A 52 0.206 8.242 -4.208 1.00 16.56 C ATOM 830 C ASP A 52 1.403 8.180 -5.179 1.00 15.83 C ATOM 831 O ASP A 52 1.807 7.137 -5.653 1.00 17.21 O ATOM 832 CB ASP A 52 -0.917 8.860 -4.978 1.00 21.05 C ATOM 833 CG ASP A 52 -2.161 8.765 -4.186 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.630 7.696 -3.874 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.696 9.859 -3.885 1.00 25.82 O ATOM 0 H ASP A 52 -0.323 9.692 -2.885 1.00 12.71 H new ATOM 0 HA ASP A 52 0.004 7.231 -3.855 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.691 9.903 -5.199 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.041 8.352 -5.934 1.00 21.05 H new ATOM 840 N GLY A 53 1.997 9.307 -5.531 1.00 15.00 N ATOM 841 CA GLY A 53 3.119 9.314 -6.501 1.00 11.77 C ATOM 842 C GLY A 53 4.492 9.320 -5.845 1.00 11.10 C ATOM 843 O GLY A 53 5.567 9.533 -6.549 1.00 11.25 O ATOM 0 H GLY A 53 1.738 10.227 -5.174 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.037 8.438 -7.145 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.028 10.191 -7.142 1.00 11.77 H new ATOM 847 N ARG A 54 4.590 9.102 -4.531 1.00 8.53 N ATOM 848 CA ARG A 54 5.791 9.036 -3.779 1.00 9.05 C ATOM 849 C ARG A 54 6.194 7.576 -3.849 1.00 8.96 C ATOM 850 O ARG A 54 5.364 6.708 -4.219 1.00 11.60 O ATOM 851 CB ARG A 54 5.663 9.465 -2.286 1.00 7.97 C ATOM 852 CG ARG A 54 5.151 10.940 -2.165 1.00 9.62 C ATOM 853 CD ARG A 54 6.203 11.945 -2.579 1.00 12.20 C ATOM 854 NE ARG A 54 5.613 13.319 -2.402 1.00 18.23 N ATOM 855 CZ ARG A 54 6.386 14.368 -2.190 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.699 14.349 -2.045 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.777 15.544 -2.051 1.00 23.38 N ATOM 0 H ARG A 54 3.763 8.961 -3.950 1.00 8.53 H new ATOM 0 HA ARG A 54 6.515 9.736 -4.196 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.976 8.795 -1.769 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.631 9.371 -1.793 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.265 11.067 -2.786 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.849 11.135 -1.136 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.101 11.832 -1.971 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.498 11.785 -3.616 1.00 12.20 H new ATOM 0 HE ARG A 54 4.601 13.441 -2.447 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.205 13.465 -2.094 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.207 15.219 -1.884 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.760 15.602 -2.110 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.327 16.387 -1.885 1.00 23.38 H new ATOM 871 N THR A 55 7.435 7.265 -3.565 1.00 9.05 N ATOM 872 CA THR A 55 7.944 5.834 -3.628 1.00 9.03 C ATOM 873 C THR A 55 8.268 5.149 -2.329 1.00 8.15 C ATOM 874 O THR A 55 8.363 5.733 -1.269 1.00 5.91 O ATOM 875 CB THR A 55 9.283 5.705 -4.358 1.00 11.15 C ATOM 876 OG1 THR A 55 10.365 6.314 -3.752 1.00 11.95 O ATOM 877 CG2 THR A 55 9.132 6.269 -5.776 1.00 11.71 C ATOM 0 H THR A 55 8.140 7.947 -3.285 1.00 9.05 H new ATOM 0 HA THR A 55 7.083 5.376 -4.116 1.00 9.03 H new ATOM 0 HB THR A 55 9.510 4.639 -4.347 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.230 7.285 -3.741 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.081 6.182 -6.305 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.365 5.708 -6.311 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.842 7.318 -5.721 1.00 11.71 H new ATOM 885 N LEU A 56 8.498 3.836 -2.304 1.00 6.91 N ATOM 886 CA LEU A 56 9.060 3.170 -1.180 1.00 8.29 C ATOM 887 C LEU A 56 10.395 3.717 -0.710 1.00 8.05 C ATOM 888 O LEU A 56 10.605 3.929 0.465 1.00 10.17 O ATOM 889 CB LEU A 56 9.153 1.665 -1.510 1.00 6.60 C ATOM 890 CG LEU A 56 7.863 0.926 -1.990 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.179 -0.522 -2.437 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.711 0.945 -1.050 1.00 8.64 C ATOM 0 H LEU A 56 8.288 3.216 -3.087 1.00 6.91 H new ATOM 0 HA LEU A 56 8.396 3.348 -0.334 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.913 1.541 -2.282 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.517 1.152 -0.620 1.00 6.60 H new ATOM 0 HG LEU A 56 7.528 1.516 -2.843 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.261 -1.010 -2.765 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.893 -0.501 -3.260 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.605 -1.076 -1.601 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.874 0.402 -1.489 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.999 0.471 -0.112 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.414 1.976 -0.859 1.00 8.64 H new ATOM 904 N SER A 57 11.272 4.081 -1.641 1.00 8.92 N ATOM 905 CA SER A 57 12.522 4.730 -1.329 1.00 9.00 C ATOM 906 C SER A 57 12.327 6.118 -0.616 1.00 9.44 C ATOM 907 O SER A 57 13.275 6.505 0.051 1.00 10.91 O ATOM 908 CB SER A 57 13.446 4.830 -2.526 1.00 10.32 C ATOM 909 OG SER A 57 14.718 5.355 -2.286 1.00 13.59 O ATOM 0 H SER A 57 11.125 3.928 -2.639 1.00 8.92 H new ATOM 0 HA SER A 57 13.018 4.080 -0.609 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.562 3.833 -2.952 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.960 5.445 -3.283 1.00 10.32 H new ATOM 0 HG SER A 57 14.732 5.789 -1.408 1.00 13.59 H new ATOM 915 N ASP A 58 11.194 6.827 -0.813 1.00 9.11 N ATOM 916 CA ASP A 58 10.888 8.075 -0.105 1.00 7.91 C ATOM 917 C ASP A 58 10.701 7.822 1.399 1.00 9.12 C ATOM 918 O ASP A 58 11.082 8.581 2.256 1.00 8.61 O ATOM 919 CB ASP A 58 9.679 8.753 -0.755 1.00 8.41 C ATOM 920 CG ASP A 58 9.977 9.315 -2.113 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.647 10.377 -2.154 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.581 8.706 -3.131 1.00 11.70 O ATOM 0 H ASP A 58 10.468 6.543 -1.471 1.00 9.11 H new ATOM 0 HA ASP A 58 11.731 8.761 -0.191 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.867 8.031 -0.838 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.328 9.555 -0.106 1.00 8.41 H new ATOM 927 N TYR A 59 10.107 6.665 1.747 1.00 7.97 N ATOM 928 CA TYR A 59 9.651 6.391 3.120 1.00 8.45 C ATOM 929 C TYR A 59 10.557 5.403 3.770 1.00 10.98 C ATOM 930 O TYR A 59 10.306 4.883 4.843 1.00 12.95 O ATOM 931 CB TYR A 59 8.230 5.758 3.135 1.00 7.94 C ATOM 932 CG TYR A 59 7.162 6.671 2.603 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.877 7.818 3.324 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.535 6.506 1.320 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.981 8.738 2.832 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.615 7.475 0.822 1.00 6.52 C ATOM 937 CZ TYR A 59 5.288 8.571 1.611 1.00 6.76 C ATOM 938 OH TYR A 59 4.348 9.504 1.145 1.00 7.63 O ATOM 0 H TYR A 59 9.932 5.903 1.092 1.00 7.97 H new ATOM 0 HA TYR A 59 9.646 7.346 3.646 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.242 4.843 2.543 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.978 5.474 4.157 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.359 7.991 4.275 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.764 5.635 0.724 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.797 9.633 3.407 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.177 7.358 -0.158 1.00 6.52 H new ATOM 0 HH TYR A 59 4.809 10.327 0.878 1.00 7.63 H new ATOM 948 N ASN A 60 11.704 5.179 3.132 1.00 12.38 N ATOM 949 CA ASN A 60 12.690 4.252 3.597 1.00 13.94 C ATOM 950 C ASN A 60 12.195 2.869 3.965 1.00 14.16 C ATOM 951 O ASN A 60 12.535 2.303 5.034 1.00 14.26 O ATOM 952 CB ASN A 60 13.631 4.882 4.648 1.00 19.23 C ATOM 953 CG ASN A 60 14.202 6.216 4.139 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.562 6.342 2.960 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.273 7.158 5.094 1.00 24.09 N ATOM 0 H ASN A 60 11.962 5.652 2.266 1.00 12.38 H new ATOM 0 HA ASN A 60 13.291 4.042 2.713 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.087 5.045 5.578 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.446 4.194 4.872 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.652 8.079 4.874 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.948 6.952 6.039 1.00 24.09 H new ATOM 962 N ILE A 61 11.352 2.276 3.107 1.00 11.08 N ATOM 963 CA ILE A 61 10.745 1.009 3.350 1.00 11.78 C ATOM 964 C ILE A 61 11.647 -0.165 2.878 1.00 13.74 C ATOM 965 O ILE A 61 12.050 -0.273 1.658 1.00 14.60 O ATOM 966 CB ILE A 61 9.336 0.958 2.693 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.376 1.998 3.430 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.650 -0.420 2.808 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.088 2.260 2.632 1.00 11.42 C ATOM 0 H ILE A 61 11.084 2.692 2.215 1.00 11.08 H new ATOM 0 HA ILE A 61 10.624 0.888 4.427 1.00 11.78 H new ATOM 0 HB ILE A 61 9.490 1.187 1.639 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.119 1.616 4.418 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.907 2.938 3.580 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.672 -0.381 2.328 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.265 -1.175 2.318 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.528 -0.679 3.860 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.465 2.974 3.171 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.343 2.667 1.654 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.542 1.325 2.505 1.00 11.42 H new ATOM 981 N GLN A 62 12.125 -1.027 3.809 1.00 13.97 N ATOM 982 CA GLN A 62 13.074 -2.079 3.571 1.00 15.52 C ATOM 983 C GLN A 62 12.402 -3.384 3.135 1.00 13.94 C ATOM 984 O GLN A 62 11.164 -3.562 3.208 1.00 12.15 O ATOM 985 CB GLN A 62 13.958 -2.272 4.870 1.00 19.53 C ATOM 986 CG GLN A 62 14.638 -0.967 5.321 1.00 26.38 C ATOM 987 CD GLN A 62 15.404 -0.419 4.130 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.224 -1.053 3.580 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.105 0.805 3.718 1.00 32.71 N ATOM 0 H GLN A 62 11.829 -0.983 4.784 1.00 13.97 H new ATOM 0 HA GLN A 62 13.716 -1.792 2.738 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.332 -2.650 5.678 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.720 -3.027 4.678 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.896 -0.246 5.665 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.311 -1.154 6.157 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.390 1.346 4.204 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.590 1.205 2.915 1.00 32.71 H new ATOM 998 N LYS A 63 13.185 -4.373 2.696 1.00 11.73 N ATOM 999 CA LYS A 63 12.686 -5.727 2.488 1.00 11.97 C ATOM 1000 C LYS A 63 11.871 -6.286 3.633 1.00 10.41 C ATOM 1001 O LYS A 63 12.181 -6.151 4.837 1.00 9.59 O ATOM 1002 CB LYS A 63 13.868 -6.663 2.097 1.00 13.73 C ATOM 1003 CG LYS A 63 15.088 -6.638 3.040 1.00 16.98 C ATOM 1004 CD LYS A 63 16.258 -7.582 2.649 1.00 20.19 C ATOM 1005 CE LYS A 63 15.917 -9.083 2.883 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.038 -10.029 2.727 1.00 25.97 N ATOM 0 H LYS A 63 14.174 -4.255 2.477 1.00 11.73 H new ATOM 0 HA LYS A 63 11.973 -5.674 1.665 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.494 -7.686 2.045 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.202 -6.395 1.095 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.468 -5.617 3.086 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.754 -6.899 4.044 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.509 -7.429 1.599 1.00 20.19 H new ATOM 0 HD3 LYS A 63 17.142 -7.319 3.229 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.513 -9.191 3.889 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.126 -9.369 2.189 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.702 -10.997 2.904 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.414 -9.965 1.760 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.789 -9.793 3.407 1.00 25.97 H new ATOM 1020 N GLU A 64 10.773 -7.027 3.265 1.00 10.04 N ATOM 1021 CA GLU A 64 10.024 -7.902 4.136 1.00 10.94 C ATOM 1022 C GLU A 64 9.038 -7.092 5.096 1.00 9.74 C ATOM 1023 O GLU A 64 8.537 -7.589 6.108 1.00 9.42 O ATOM 1024 CB GLU A 64 10.874 -8.912 4.944 1.00 18.31 C ATOM 1025 CG GLU A 64 11.723 -9.896 4.084 1.00 24.16 C ATOM 1026 CD GLU A 64 12.550 -10.748 4.982 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.430 -10.217 5.727 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.314 -11.993 5.012 1.00 32.61 O ATOM 0 H GLU A 64 10.401 -7.007 2.316 1.00 10.04 H new ATOM 0 HA GLU A 64 9.431 -8.508 3.451 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.544 -8.357 5.601 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.210 -9.493 5.584 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.070 -10.519 3.473 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.364 -9.339 3.400 1.00 24.16 H new ATOM 1035 N SER A 65 8.867 -5.823 4.732 1.00 6.85 N ATOM 1036 CA SER A 65 8.079 -4.849 5.489 1.00 6.90 C ATOM 1037 C SER A 65 6.599 -5.013 5.498 1.00 4.72 C ATOM 1038 O SER A 65 5.982 -5.393 4.512 1.00 3.91 O ATOM 1039 CB SER A 65 8.391 -3.374 5.252 1.00 7.28 C ATOM 1040 OG SER A 65 9.742 -3.020 5.529 1.00 10.56 O ATOM 0 H SER A 65 9.281 -5.433 3.885 1.00 6.85 H new ATOM 0 HA SER A 65 8.450 -5.131 6.474 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.166 -3.127 4.214 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.732 -2.768 5.874 1.00 7.28 H new ATOM 0 HG SER A 65 10.291 -3.179 4.733 1.00 10.56 H new ATOM 1046 N THR A 66 6.020 -4.736 6.660 1.00 4.48 N ATOM 1047 CA THR A 66 4.662 -4.797 6.963 1.00 3.80 C ATOM 1048 C THR A 66 3.858 -3.462 6.831 1.00 4.60 C ATOM 1049 O THR A 66 3.999 -2.518 7.577 1.00 5.33 O ATOM 1050 CB THR A 66 4.473 -5.216 8.373 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.027 -6.522 8.552 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.946 -5.398 8.626 1.00 3.40 C ATOM 0 H THR A 66 6.572 -4.439 7.464 1.00 4.48 H new ATOM 0 HA THR A 66 4.281 -5.499 6.222 1.00 3.80 H new ATOM 0 HB THR A 66 4.933 -4.477 9.029 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.907 -6.804 9.483 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.783 -5.707 9.659 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.432 -4.454 8.444 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.554 -6.161 7.953 1.00 3.40 H new ATOM 1060 N LEU A 67 3.124 -3.380 5.766 1.00 4.17 N ATOM 1061 CA LEU A 67 2.291 -2.261 5.419 1.00 3.85 C ATOM 1062 C LEU A 67 0.853 -2.670 5.765 1.00 3.80 C ATOM 1063 O LEU A 67 0.595 -3.856 6.077 1.00 5.54 O ATOM 1064 CB LEU A 67 2.317 -1.838 3.913 1.00 7.18 C ATOM 1065 CG LEU A 67 3.463 -0.762 3.711 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.938 -1.258 3.871 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.372 -0.004 2.417 1.00 11.66 C ATOM 0 H LEU A 67 3.085 -4.130 5.075 1.00 4.17 H new ATOM 0 HA LEU A 67 2.670 -1.400 5.970 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.497 -2.706 3.279 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.353 -1.423 3.620 1.00 7.18 H new ATOM 0 HG LEU A 67 3.250 -0.105 4.555 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.622 -0.425 3.708 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.082 -1.654 4.876 1.00 8.12 H new ATOM 0 HD13 LEU A 67 5.140 -2.041 3.140 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.192 0.712 2.356 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.436 -0.701 1.582 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.422 0.528 2.373 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.042 -1.653 5.840 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.341 -1.810 6.325 1.00 4.17 C ATOM 1081 C HIS A 68 -2.273 -1.182 5.428 1.00 5.32 C ATOM 1082 O HIS A 68 -2.138 -0.070 4.960 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.516 -1.268 7.741 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.891 -2.021 8.793 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.515 -3.011 9.584 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.409 -2.201 9.176 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.588 -3.622 10.359 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.571 -3.159 10.133 1.00 16.30 N ATOM 0 H HIS A 68 0.172 -0.700 5.546 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.540 -2.880 6.377 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.124 -0.251 7.769 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.583 -1.204 7.953 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.231 -1.637 8.760 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.807 -4.401 11.075 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.444 -3.444 10.576 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.381 -1.888 5.154 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.396 -1.451 4.208 1.00 3.97 C ATOM 1098 C LEU A 69 -5.574 -0.841 4.953 1.00 5.07 C ATOM 1099 O LEU A 69 -6.289 -1.549 5.626 1.00 4.34 O ATOM 1100 CB LEU A 69 -5.003 -2.649 3.390 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.097 -2.317 2.315 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.576 -1.354 1.223 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.646 -3.570 1.613 1.00 9.96 C ATOM 0 H LEU A 69 -3.591 -2.785 5.592 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.901 -0.743 3.544 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.183 -3.161 2.887 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.433 -3.356 4.099 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.898 -1.840 2.880 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.370 -1.156 0.504 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.262 -0.417 1.684 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.728 -1.809 0.711 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.399 -3.277 0.881 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.832 -4.090 1.108 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.097 -4.233 2.352 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.777 0.499 4.823 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.946 1.060 5.388 1.00 6.26 C ATOM 1117 C VAL A 70 -7.770 1.646 4.241 1.00 9.22 C ATOM 1118 O VAL A 70 -7.196 2.009 3.179 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.769 2.039 6.516 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -5.865 1.440 7.574 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.269 3.465 6.059 1.00 8.54 C ATOM 0 H VAL A 70 -5.154 1.151 4.347 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.463 0.247 5.898 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.757 2.217 6.940 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.739 2.152 8.390 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.312 0.523 7.958 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -4.893 1.214 7.136 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.167 4.111 6.931 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.303 3.370 5.562 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.991 3.900 5.368 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.094 1.663 4.401 1.00 12.71 N ATOM 1132 CA LEU A 71 -9.925 2.041 3.265 1.00 16.06 C ATOM 1133 C LEU A 71 -10.761 3.245 3.566 1.00 18.09 C ATOM 1134 O LEU A 71 -11.559 3.275 4.513 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.008 0.968 2.932 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.434 -0.331 2.352 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.479 -1.397 2.234 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.685 -0.117 1.030 1.00 19.57 C ATOM 0 H LEU A 71 -9.592 1.432 5.261 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.207 2.191 2.458 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.566 0.735 3.839 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.718 1.390 2.221 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.690 -0.680 3.068 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.032 -2.300 1.819 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.889 -1.615 3.220 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.277 -1.053 1.577 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.302 -1.072 0.670 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.366 0.303 0.290 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.854 0.570 1.190 1.00 19.57 H new