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 6 LYS NZ :NH3+ 163:sc= 1.15 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 150:sc= 1.05 USER MOD Single : A 1 MET CE :methyl 148:sc= -0.224 (180deg=-0.922) USER MOD Single : A 1 MET N :NH3+ -151:sc= 2.29 (180deg=2.09) USER MOD Single : A 2 GLN : amide:sc= 0.357 X(o=0.36,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= 1.16 (180deg=0.172!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00734 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -123:sc= 1.14 (180deg=-0.127) USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00903) USER MOD Single : A 31 GLN : amide:sc= -0.114 K(o=-0.11,f=-4.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 41 GLN : amide:sc= 0.797 K(o=0.8,f=-1.7) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0109 X(o=-0.011,f=-0.13) USER MOD Single : A 55 THR OG1 : rot -76:sc= 1.14 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= 0.305 USER MOD Single : A 60 ASN : amide:sc= -0.0475 X(o=-0.047,f=0) USER MOD Single : A 62 GLN : amide:sc=-0.00864 K(o=-0.0086,f=-0.55) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -157:sc= 0.00371 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.466 -7.373 -4.772 1.00 9.67 N ATOM 2 CA MET A 1 10.547 -7.165 -3.269 1.00 10.38 C ATOM 3 C MET A 1 9.297 -7.585 -2.606 1.00 9.62 C ATOM 4 O MET A 1 8.305 -6.822 -2.555 1.00 9.62 O ATOM 5 CB MET A 1 10.799 -5.683 -2.990 1.00 13.77 C ATOM 6 CG MET A 1 11.242 -5.371 -1.601 1.00 16.29 C ATOM 7 SD MET A 1 11.606 -3.637 -1.337 1.00 17.17 S ATOM 8 CE MET A 1 9.970 -2.928 -1.765 1.00 16.11 C ATOM 0 H1 MET A 1 11.418 -7.553 -5.149 1.00 9.67 H new ATOM 0 H2 MET A 1 9.853 -8.188 -4.977 1.00 9.67 H new ATOM 0 H3 MET A 1 10.071 -6.521 -5.220 1.00 9.67 H new ATOM 0 HA MET A 1 11.361 -7.772 -2.873 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.555 -5.321 -3.687 1.00 13.77 H new ATOM 0 HB3 MET A 1 9.883 -5.129 -3.197 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.465 -5.681 -0.902 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.130 -5.959 -1.371 1.00 16.29 H new ATOM 0 HE1 MET A 1 9.794 -2.034 -1.168 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.952 -2.667 -2.823 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.190 -3.661 -1.559 1.00 16.11 H new ATOM 20 N GLN A 2 9.326 -8.802 -2.009 1.00 9.27 N ATOM 21 CA GLN A 2 8.247 -9.362 -1.213 1.00 9.07 C ATOM 22 C GLN A 2 8.003 -8.504 0.003 1.00 8.72 C ATOM 23 O GLN A 2 8.788 -8.445 0.972 1.00 8.22 O ATOM 24 CB GLN A 2 8.453 -10.804 -0.856 1.00 14.46 C ATOM 25 CG GLN A 2 7.171 -11.469 -0.338 1.00 17.01 C ATOM 26 CD GLN A 2 7.119 -12.963 -0.545 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.138 -13.538 -1.626 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.056 -13.658 0.625 1.00 19.49 N ATOM 0 H GLN A 2 10.131 -9.425 -2.080 1.00 9.27 H new ATOM 0 HA GLN A 2 7.350 -9.353 -1.833 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.811 -11.345 -1.732 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.231 -10.879 -0.096 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.071 -11.258 0.727 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.314 -11.015 -0.835 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.041 -13.159 1.514 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.024 -14.677 0.612 1.00 19.49 H new ATOM 37 N ILE A 3 6.850 -7.814 0.042 1.00 5.87 N ATOM 38 CA ILE A 3 6.254 -7.174 1.192 1.00 5.07 C ATOM 39 C ILE A 3 4.936 -7.757 1.637 1.00 4.01 C ATOM 40 O ILE A 3 4.342 -8.493 0.839 1.00 4.61 O ATOM 41 CB ILE A 3 6.217 -5.613 1.139 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.261 -5.053 0.125 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.631 -5.017 0.848 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.094 -3.503 0.254 1.00 10.83 C ATOM 0 H ILE A 3 6.282 -7.689 -0.796 1.00 5.87 H new ATOM 0 HA ILE A 3 6.967 -7.423 1.978 1.00 5.07 H new ATOM 0 HB ILE A 3 5.867 -5.320 2.129 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.616 -5.295 -0.877 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.289 -5.531 0.243 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.568 -3.929 0.818 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.322 -5.319 1.635 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.991 -5.386 -0.112 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.393 -3.148 -0.502 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.713 -3.259 1.246 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.060 -3.020 0.108 1.00 10.83 H new ATOM 56 N PHE A 4 4.492 -7.416 2.843 1.00 4.55 N ATOM 57 CA PHE A 4 3.313 -7.953 3.560 1.00 4.68 C ATOM 58 C PHE A 4 2.338 -6.870 3.908 1.00 5.30 C ATOM 59 O PHE A 4 2.619 -6.037 4.752 1.00 5.58 O ATOM 60 CB PHE A 4 3.763 -8.887 4.753 1.00 4.83 C ATOM 61 CG PHE A 4 4.478 -10.098 4.273 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.937 -10.988 3.353 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.734 -10.385 4.786 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.661 -12.074 2.843 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.439 -11.511 4.353 1.00 10.61 C ATOM 66 CZ PHE A 4 5.886 -12.395 3.426 1.00 8.90 C ATOM 0 H PHE A 4 4.974 -6.706 3.395 1.00 4.55 H new ATOM 0 HA PHE A 4 2.745 -8.606 2.897 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.411 -8.327 5.427 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.887 -9.187 5.328 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.921 -10.837 3.019 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.171 -9.732 5.527 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.278 -12.651 2.015 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.428 -11.700 4.742 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.397 -13.310 3.165 1.00 8.90 H new ATOM 76 N VAL A 5 1.083 -6.986 3.384 1.00 4.44 N ATOM 77 CA VAL A 5 0.078 -5.975 3.608 1.00 3.87 C ATOM 78 C VAL A 5 -1.007 -6.490 4.612 1.00 4.93 C ATOM 79 O VAL A 5 -1.703 -7.456 4.386 1.00 6.84 O ATOM 80 CB VAL A 5 -0.567 -5.530 2.265 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.694 -4.422 2.490 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.489 -5.111 1.289 1.00 9.13 C ATOM 0 H VAL A 5 0.773 -7.772 2.813 1.00 4.44 H new ATOM 0 HA VAL A 5 0.560 -5.104 4.051 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.082 -6.385 1.826 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.121 -4.137 1.528 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.479 -4.826 3.130 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.253 -3.546 2.965 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.019 -4.803 0.355 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.056 -4.277 1.702 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.161 -5.948 1.098 1.00 9.13 H new ATOM 92 N LYS A 6 -1.155 -5.823 5.739 1.00 6.04 N ATOM 93 CA LYS A 6 -1.989 -6.257 6.834 1.00 6.12 C ATOM 94 C LYS A 6 -3.312 -5.508 6.670 1.00 6.57 C ATOM 95 O LYS A 6 -3.318 -4.276 6.726 1.00 5.76 O ATOM 96 CB LYS A 6 -1.419 -6.104 8.281 1.00 7.45 C ATOM 97 CG LYS A 6 -0.163 -6.913 8.624 1.00 11.12 C ATOM 98 CD LYS A 6 -0.376 -8.446 8.747 1.00 14.54 C ATOM 99 CE LYS A 6 0.977 -9.078 8.944 1.00 18.84 C ATOM 100 NZ LYS A 6 0.724 -10.543 8.828 1.00 20.55 N ATOM 0 H LYS A 6 -0.682 -4.937 5.920 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.083 -7.340 6.761 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.199 -5.050 8.449 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.203 -6.382 8.985 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.590 -6.727 7.858 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.243 -6.542 9.565 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.032 -8.676 9.587 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.856 -8.839 7.851 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.688 -8.737 8.191 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.396 -8.823 9.917 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.623 -11.039 8.664 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.292 -10.891 9.707 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.080 -10.722 8.031 1.00 20.55 H new ATOM 114 N THR A 7 -4.367 -6.281 6.468 1.00 7.41 N ATOM 115 CA THR A 7 -5.635 -5.679 6.120 1.00 7.48 C ATOM 116 C THR A 7 -6.492 -5.566 7.383 1.00 8.75 C ATOM 117 O THR A 7 -6.206 -6.258 8.365 1.00 8.58 O ATOM 118 CB THR A 7 -6.427 -6.331 4.961 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.007 -7.599 5.303 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.538 -6.595 3.735 1.00 9.17 C ATOM 0 H THR A 7 -4.370 -7.299 6.537 1.00 7.41 H new ATOM 0 HA THR A 7 -5.385 -4.699 5.713 1.00 7.48 H new ATOM 0 HB THR A 7 -7.212 -5.606 4.744 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.493 -7.955 4.530 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.134 -7.053 2.945 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.123 -5.653 3.377 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.726 -7.267 4.013 1.00 9.17 H new ATOM 128 N LEU A 8 -7.566 -4.752 7.314 1.00 9.84 N ATOM 129 CA LEU A 8 -8.492 -4.605 8.362 1.00 14.15 C ATOM 130 C LEU A 8 -9.209 -5.833 8.889 1.00 17.37 C ATOM 131 O LEU A 8 -9.376 -6.122 10.079 1.00 17.01 O ATOM 132 CB LEU A 8 -9.556 -3.501 8.120 1.00 16.63 C ATOM 133 CG LEU A 8 -10.283 -2.939 9.323 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.307 -2.110 10.200 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.521 -2.139 8.927 1.00 18.59 C ATOM 0 H LEU A 8 -7.783 -4.184 6.495 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.787 -4.319 9.143 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.067 -2.672 7.608 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.303 -3.902 7.435 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.646 -3.776 9.919 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.842 -1.711 11.062 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.493 -2.749 10.542 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.900 -1.287 9.613 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.009 -1.756 9.823 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.227 -1.305 8.290 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.213 -2.784 8.385 1.00 18.59 H new ATOM 147 N THR A 9 -9.572 -6.708 7.943 1.00 18.33 N ATOM 148 CA THR A 9 -10.350 -7.893 8.198 1.00 19.24 C ATOM 149 C THR A 9 -9.521 -9.180 8.458 1.00 19.48 C ATOM 150 O THR A 9 -10.004 -10.329 8.351 1.00 23.14 O ATOM 151 CB THR A 9 -11.374 -8.210 7.079 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.839 -8.111 5.788 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.421 -7.081 7.195 1.00 19.70 C ATOM 0 H THR A 9 -9.319 -6.595 6.961 1.00 18.33 H new ATOM 0 HA THR A 9 -10.870 -7.628 9.119 1.00 19.24 H new ATOM 0 HB THR A 9 -11.743 -9.228 7.205 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.533 -8.324 5.129 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.192 -7.221 6.438 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.876 -7.107 8.185 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.935 -6.117 7.044 1.00 19.70 H new ATOM 161 N GLY A 10 -8.197 -9.000 8.682 1.00 19.43 N ATOM 162 CA GLY A 10 -7.329 -10.049 9.261 1.00 18.74 C ATOM 163 C GLY A 10 -6.559 -10.837 8.268 1.00 17.62 C ATOM 164 O GLY A 10 -5.884 -11.749 8.681 1.00 19.74 O ATOM 0 H GLY A 10 -7.706 -8.132 8.468 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.630 -9.581 9.954 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.947 -10.731 9.845 1.00 18.74 H new ATOM 168 N LYS A 11 -6.532 -10.447 6.966 1.00 13.56 N ATOM 169 CA LYS A 11 -5.780 -11.079 5.900 1.00 11.91 C ATOM 170 C LYS A 11 -4.366 -10.508 5.762 1.00 10.18 C ATOM 171 O LYS A 11 -4.092 -9.346 6.125 1.00 9.10 O ATOM 172 CB LYS A 11 -6.544 -10.921 4.568 1.00 13.43 C ATOM 173 CG LYS A 11 -6.150 -11.873 3.468 1.00 16.69 C ATOM 174 CD LYS A 11 -7.004 -11.647 2.221 1.00 17.92 C ATOM 175 CE LYS A 11 -6.811 -12.761 1.193 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.741 -12.844 0.022 1.00 21.93 N ATOM 0 H LYS A 11 -7.067 -9.643 6.637 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.676 -12.134 6.152 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.609 -11.044 4.765 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.402 -9.902 4.209 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.097 -11.736 3.222 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.266 -12.901 3.812 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.055 -11.592 2.505 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.745 -10.688 1.772 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.797 -12.674 0.801 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.867 -13.711 1.724 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.245 -13.272 -0.786 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.563 -13.429 0.273 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.062 -11.889 -0.235 1.00 21.93 H new ATOM 190 N THR A 12 -3.425 -11.287 5.092 1.00 9.63 N ATOM 191 CA THR A 12 -2.094 -10.746 4.700 1.00 9.85 C ATOM 192 C THR A 12 -2.012 -10.785 3.211 1.00 11.66 C ATOM 193 O THR A 12 -2.156 -11.851 2.608 1.00 12.33 O ATOM 194 CB THR A 12 -1.017 -11.517 5.393 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.013 -11.392 6.799 1.00 10.91 O ATOM 196 CG2 THR A 12 0.317 -11.031 5.033 1.00 9.63 C ATOM 0 H THR A 12 -3.577 -12.261 4.828 1.00 9.63 H new ATOM 0 HA THR A 12 -1.959 -9.710 5.011 1.00 9.85 H new ATOM 0 HB THR A 12 -1.228 -12.540 5.080 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.662 -12.215 7.200 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.072 -11.617 5.557 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.463 -11.131 3.957 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.411 -9.983 5.316 1.00 9.63 H new ATOM 204 N ILE A 13 -1.804 -9.620 2.593 1.00 10.42 N ATOM 205 CA ILE A 13 -1.716 -9.554 1.179 1.00 11.84 C ATOM 206 C ILE A 13 -0.252 -9.589 0.802 1.00 10.55 C ATOM 207 O ILE A 13 0.536 -8.715 1.150 1.00 11.92 O ATOM 208 CB ILE A 13 -2.454 -8.455 0.468 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.822 -8.168 1.009 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.566 -8.868 -1.059 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.361 -6.890 0.452 1.00 16.46 C ATOM 0 H ILE A 13 -1.697 -8.725 3.071 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.262 -10.425 0.818 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.888 -7.535 0.616 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.495 -8.989 0.761 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.781 -8.106 2.096 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.098 -8.091 -1.608 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.567 -8.989 -1.477 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.110 -9.809 -1.143 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.355 -6.705 0.861 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.699 -6.067 0.722 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.423 -6.964 -0.634 1.00 16.46 H new ATOM 223 N THR A 14 0.158 -10.667 0.136 1.00 9.39 N ATOM 224 CA THR A 14 1.580 -10.822 -0.306 1.00 9.63 C ATOM 225 C THR A 14 1.796 -10.206 -1.634 1.00 11.20 C ATOM 226 O THR A 14 1.121 -10.658 -2.550 1.00 11.63 O ATOM 227 CB THR A 14 2.085 -12.231 -0.541 1.00 10.38 C ATOM 228 OG1 THR A 14 1.772 -13.055 0.629 1.00 16.30 O ATOM 229 CG2 THR A 14 3.605 -12.251 -0.804 1.00 11.66 C ATOM 0 H THR A 14 -0.450 -11.447 -0.116 1.00 9.39 H new ATOM 0 HA THR A 14 2.103 -10.366 0.535 1.00 9.63 H new ATOM 0 HB THR A 14 1.590 -12.631 -1.426 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.095 -13.968 0.482 1.00 16.30 H new ATOM 0 HG21 THR A 14 3.932 -13.278 -0.968 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.829 -11.653 -1.687 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.129 -11.837 0.057 1.00 11.66 H new ATOM 237 N LEU A 15 2.662 -9.174 -1.739 1.00 8.29 N ATOM 238 CA LEU A 15 2.791 -8.475 -2.969 1.00 9.03 C ATOM 239 C LEU A 15 4.262 -8.523 -3.421 1.00 8.59 C ATOM 240 O LEU A 15 5.196 -8.252 -2.644 1.00 7.79 O ATOM 241 CB LEU A 15 2.417 -6.967 -2.885 1.00 11.08 C ATOM 242 CG LEU A 15 0.984 -6.635 -2.385 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.867 -5.154 -2.161 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.054 -7.165 -3.369 1.00 15.27 C ATOM 0 H LEU A 15 3.258 -8.836 -0.983 1.00 8.29 H new ATOM 0 HA LEU A 15 2.104 -8.966 -3.658 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.131 -6.475 -2.225 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.543 -6.529 -3.875 1.00 11.08 H new ATOM 0 HG LEU A 15 0.793 -7.129 -1.433 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.137 -4.917 -1.810 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.596 -4.840 -1.414 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.058 -4.628 -3.097 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -1.054 -6.926 -3.007 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.099 -6.702 -4.344 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.050 -8.246 -3.460 1.00 15.27 H new ATOM 256 N GLU A 16 4.448 -8.848 -4.733 1.00 11.04 N ATOM 257 CA GLU A 16 5.772 -8.657 -5.342 1.00 11.50 C ATOM 258 C GLU A 16 5.906 -7.288 -5.951 1.00 10.13 C ATOM 259 O GLU A 16 5.534 -7.113 -7.112 1.00 9.83 O ATOM 260 CB GLU A 16 6.108 -9.827 -6.259 1.00 17.22 C ATOM 261 CG GLU A 16 7.575 -9.841 -6.736 1.00 23.33 C ATOM 262 CD GLU A 16 8.601 -10.489 -5.739 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.439 -11.678 -5.341 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.500 -9.703 -5.338 1.00 28.90 O ATOM 0 H GLU A 16 3.730 -9.224 -5.352 1.00 11.04 H new ATOM 0 HA GLU A 16 6.542 -8.673 -4.571 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.897 -10.759 -5.736 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.453 -9.795 -7.129 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.626 -10.378 -7.683 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.885 -8.815 -6.934 1.00 23.33 H new ATOM 271 N VAL A 17 6.569 -6.310 -5.246 1.00 8.99 N ATOM 272 CA VAL A 17 6.669 -4.887 -5.741 1.00 8.85 C ATOM 273 C VAL A 17 8.185 -4.583 -5.906 1.00 8.04 C ATOM 274 O VAL A 17 9.053 -5.347 -5.474 1.00 8.99 O ATOM 275 CB VAL A 17 6.006 -3.830 -4.839 1.00 9.78 C ATOM 276 CG1 VAL A 17 4.497 -4.062 -4.998 1.00 12.05 C ATOM 277 CG2 VAL A 17 6.524 -4.055 -3.408 1.00 10.54 C ATOM 0 H VAL A 17 7.033 -6.474 -4.353 1.00 8.99 H new ATOM 0 HA VAL A 17 6.115 -4.817 -6.677 1.00 8.85 H new ATOM 0 HB VAL A 17 6.233 -2.794 -5.092 1.00 9.78 H new ATOM 0 HG11 VAL A 17 3.952 -3.345 -4.384 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.217 -3.931 -6.043 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.249 -5.075 -4.680 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.074 -3.322 -2.739 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.257 -5.059 -3.078 1.00 10.54 H new ATOM 0 HG23 VAL A 17 7.608 -3.944 -3.392 1.00 10.54 H new ATOM 287 N GLU A 18 8.517 -3.475 -6.501 1.00 7.29 N ATOM 288 CA GLU A 18 9.868 -3.003 -6.735 1.00 7.08 C ATOM 289 C GLU A 18 10.073 -1.787 -5.789 1.00 6.45 C ATOM 290 O GLU A 18 9.113 -1.107 -5.580 1.00 5.28 O ATOM 291 CB GLU A 18 10.216 -2.521 -8.165 1.00 10.28 C ATOM 292 CG GLU A 18 10.497 -3.710 -9.115 1.00 12.65 C ATOM 293 CD GLU A 18 11.771 -4.461 -8.762 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.848 -3.881 -8.919 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.765 -5.604 -8.300 1.00 14.33 O ATOM 0 H GLU A 18 7.814 -2.830 -6.862 1.00 7.29 H new ATOM 0 HA GLU A 18 10.513 -3.865 -6.563 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.392 -1.926 -8.560 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.090 -1.870 -8.128 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.654 -4.400 -9.084 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.570 -3.342 -10.138 1.00 12.65 H new ATOM 302 N PRO A 19 11.206 -1.453 -5.125 1.00 7.24 N ATOM 303 CA PRO A 19 11.434 -0.168 -4.510 1.00 7.07 C ATOM 304 C PRO A 19 10.999 1.067 -5.248 1.00 6.65 C ATOM 305 O PRO A 19 10.686 2.096 -4.623 1.00 6.37 O ATOM 306 CB PRO A 19 13.002 -0.142 -4.204 1.00 7.61 C ATOM 307 CG PRO A 19 13.369 -1.601 -4.321 1.00 8.16 C ATOM 308 CD PRO A 19 12.433 -2.138 -5.371 1.00 7.49 C ATOM 0 HA PRO A 19 10.789 -0.104 -3.633 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.547 0.474 -4.919 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.218 0.255 -3.212 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.411 -1.727 -4.615 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.241 -2.121 -3.371 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.806 -1.940 -6.376 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.312 -3.218 -5.283 1.00 7.49 H new ATOM 316 N SER A 20 11.066 1.051 -6.586 1.00 6.80 N ATOM 317 CA SER A 20 10.761 2.231 -7.403 1.00 6.28 C ATOM 318 C SER A 20 9.307 2.389 -7.674 1.00 8.45 C ATOM 319 O SER A 20 8.875 3.419 -8.182 1.00 7.26 O ATOM 320 CB SER A 20 11.454 2.158 -8.831 1.00 8.57 C ATOM 321 OG SER A 20 11.231 0.854 -9.367 1.00 11.13 O ATOM 0 H SER A 20 11.331 0.228 -7.127 1.00 6.80 H new ATOM 0 HA SER A 20 11.136 3.068 -6.814 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.040 2.918 -9.494 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.522 2.357 -8.746 1.00 8.57 H new ATOM 0 HG SER A 20 11.650 0.788 -10.251 1.00 11.13 H new ATOM 327 N ASP A 21 8.477 1.487 -7.281 1.00 7.50 N ATOM 328 CA ASP A 21 7.009 1.474 -7.414 1.00 7.70 C ATOM 329 C ASP A 21 6.318 2.557 -6.590 1.00 7.08 C ATOM 330 O ASP A 21 6.625 2.794 -5.429 1.00 8.11 O ATOM 331 CB ASP A 21 6.342 0.142 -7.046 1.00 11.00 C ATOM 332 CG ASP A 21 6.502 -0.860 -8.102 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.069 -0.474 -9.207 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.046 -2.061 -8.000 1.00 14.36 O ATOM 0 H ASP A 21 8.812 0.647 -6.809 1.00 7.50 H new ATOM 0 HA ASP A 21 6.876 1.657 -8.480 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.773 -0.236 -6.119 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.281 0.307 -6.860 1.00 11.00 H new ATOM 339 N THR A 22 5.403 3.278 -7.246 1.00 5.37 N ATOM 340 CA THR A 22 4.691 4.329 -6.532 1.00 6.01 C ATOM 341 C THR A 22 3.634 3.821 -5.595 1.00 8.01 C ATOM 342 O THR A 22 3.098 2.737 -5.806 1.00 8.11 O ATOM 343 CB THR A 22 4.082 5.453 -7.357 1.00 8.92 C ATOM 344 OG1 THR A 22 3.120 5.042 -8.303 1.00 10.22 O ATOM 345 CG2 THR A 22 5.175 6.197 -8.112 1.00 9.65 C ATOM 0 H THR A 22 5.149 3.159 -8.227 1.00 5.37 H new ATOM 0 HA THR A 22 5.524 4.764 -5.980 1.00 6.01 H new ATOM 0 HB THR A 22 3.573 6.085 -6.629 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.781 5.825 -8.786 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.730 7.000 -8.700 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.886 6.619 -7.401 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.694 5.506 -8.776 1.00 9.65 H new ATOM 353 N ILE A 23 3.224 4.607 -4.557 1.00 8.32 N ATOM 354 CA ILE A 23 2.180 4.184 -3.644 1.00 9.92 C ATOM 355 C ILE A 23 0.867 4.099 -4.373 1.00 10.01 C ATOM 356 O ILE A 23 0.047 3.193 -4.142 1.00 8.71 O ATOM 357 CB ILE A 23 2.015 5.224 -2.560 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.295 5.507 -1.698 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.791 4.856 -1.667 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.953 4.260 -1.233 1.00 12.30 C ATOM 0 H ILE A 23 3.613 5.528 -4.353 1.00 8.32 H new ATOM 0 HA ILE A 23 2.455 3.215 -3.227 1.00 9.92 H new ATOM 0 HB ILE A 23 1.837 6.169 -3.074 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.003 6.091 -2.286 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.021 6.113 -0.835 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.672 5.606 -0.885 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.110 4.825 -2.280 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.954 3.879 -1.211 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.833 4.512 -0.641 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.256 3.687 -0.621 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.254 3.664 -2.095 1.00 12.30 H new ATOM 372 N GLU A 24 0.652 4.883 -5.415 1.00 9.54 N ATOM 373 CA GLU A 24 -0.440 4.590 -6.308 1.00 11.81 C ATOM 374 C GLU A 24 -0.344 3.238 -7.187 1.00 11.14 C ATOM 375 O GLU A 24 -1.315 2.534 -7.266 1.00 10.62 O ATOM 376 CB GLU A 24 -0.610 5.772 -7.294 1.00 19.24 C ATOM 377 CG GLU A 24 -2.048 5.814 -7.939 1.00 27.76 C ATOM 378 CD GLU A 24 -2.097 6.940 -8.979 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.132 8.113 -8.573 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.022 6.663 -10.218 1.00 34.80 O ATOM 0 H GLU A 24 1.206 5.705 -5.655 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.285 4.435 -5.638 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.422 6.709 -6.770 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.137 5.693 -8.084 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -2.278 4.858 -8.409 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.801 5.980 -7.169 1.00 27.76 H new ATOM 387 N ASN A 25 0.870 2.872 -7.758 1.00 9.43 N ATOM 388 CA ASN A 25 1.013 1.589 -8.484 1.00 10.96 C ATOM 389 C ASN A 25 0.806 0.366 -7.515 1.00 9.68 C ATOM 390 O ASN A 25 0.242 -0.624 -7.903 1.00 9.33 O ATOM 391 CB ASN A 25 2.408 1.495 -9.068 1.00 16.78 C ATOM 392 CG ASN A 25 2.580 0.389 -10.107 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.089 -0.717 -9.884 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.097 0.746 -11.296 1.00 24.70 N ATOM 0 H ASN A 25 1.718 3.438 -7.720 1.00 9.43 H new ATOM 0 HA ASN A 25 0.258 1.559 -9.269 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.663 2.451 -9.526 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.118 1.330 -8.258 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.136 0.094 -12.079 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.688 1.672 -11.423 1.00 24.70 H new ATOM 401 N VAL A 26 1.314 0.474 -6.299 1.00 6.52 N ATOM 402 CA VAL A 26 1.134 -0.498 -5.235 1.00 5.53 C ATOM 403 C VAL A 26 -0.370 -0.642 -4.915 1.00 4.42 C ATOM 404 O VAL A 26 -0.846 -1.736 -4.764 1.00 3.40 O ATOM 405 CB VAL A 26 1.966 -0.167 -3.931 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.790 -1.290 -2.950 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.410 -0.107 -4.478 1.00 8.12 C ATOM 0 H VAL A 26 1.884 1.271 -6.016 1.00 6.52 H new ATOM 0 HA VAL A 26 1.526 -1.448 -5.597 1.00 5.53 H new ATOM 0 HB VAL A 26 1.677 0.745 -3.409 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.359 -1.075 -2.045 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.734 -1.392 -2.699 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.149 -2.219 -3.392 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.098 0.118 -3.664 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.672 -1.069 -4.919 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.479 0.672 -5.238 1.00 8.12 H new ATOM 417 N LYS A 27 -1.156 0.468 -4.853 1.00 2.64 N ATOM 418 CA LYS A 27 -2.614 0.296 -4.665 1.00 4.14 C ATOM 419 C LYS A 27 -3.274 -0.328 -5.914 1.00 5.58 C ATOM 420 O LYS A 27 -4.227 -1.099 -5.805 1.00 4.11 O ATOM 421 CB LYS A 27 -3.349 1.582 -4.313 1.00 3.97 C ATOM 422 CG LYS A 27 -2.973 2.276 -2.985 1.00 7.45 C ATOM 423 CD LYS A 27 -3.611 3.670 -2.790 1.00 9.02 C ATOM 424 CE LYS A 27 -3.496 4.765 -3.957 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.173 6.017 -3.539 1.00 15.47 N ATOM 0 H LYS A 27 -0.828 1.431 -4.926 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.705 -0.378 -3.813 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.188 2.294 -5.122 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.417 1.364 -4.288 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.272 1.634 -2.156 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.889 2.376 -2.936 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.671 3.518 -2.589 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.175 4.105 -1.891 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.448 4.964 -4.179 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.949 4.384 -4.872 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.908 6.263 -4.233 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.610 5.880 -2.605 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.476 6.787 -3.485 1.00 15.47 H new ATOM 439 N ALA A 28 -2.814 0.037 -7.140 1.00 6.61 N ATOM 440 CA ALA A 28 -3.287 -0.552 -8.374 1.00 7.74 C ATOM 441 C ALA A 28 -3.098 -2.079 -8.518 1.00 9.17 C ATOM 442 O ALA A 28 -3.955 -2.886 -8.884 1.00 11.45 O ATOM 443 CB ALA A 28 -2.572 0.124 -9.562 1.00 7.68 C ATOM 0 H ALA A 28 -2.101 0.754 -7.276 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.364 -0.384 -8.362 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.924 -0.315 -10.496 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.790 1.192 -9.558 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.496 -0.027 -9.473 1.00 7.68 H new ATOM 449 N LYS A 29 -1.874 -2.470 -8.092 1.00 8.96 N ATOM 450 CA LYS A 29 -1.371 -3.846 -7.817 1.00 7.90 C ATOM 451 C LYS A 29 -2.237 -4.531 -6.809 1.00 6.92 C ATOM 452 O LYS A 29 -2.496 -5.732 -6.928 1.00 6.87 O ATOM 453 CB LYS A 29 0.072 -3.709 -7.328 1.00 10.28 C ATOM 454 CG LYS A 29 0.782 -4.881 -6.623 1.00 14.94 C ATOM 455 CD LYS A 29 0.806 -6.124 -7.500 1.00 19.69 C ATOM 456 CE LYS A 29 2.169 -6.471 -8.010 1.00 22.63 C ATOM 457 NZ LYS A 29 2.491 -5.448 -9.072 1.00 24.98 N ATOM 0 H LYS A 29 -1.148 -1.776 -7.915 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.401 -4.462 -8.716 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.679 -3.441 -8.193 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.099 -2.861 -6.644 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.802 -4.592 -6.371 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.274 -5.105 -5.685 1.00 14.94 H new ATOM 0 HD2 LYS A 29 0.414 -6.967 -6.931 1.00 19.69 H new ATOM 0 HD3 LYS A 29 0.138 -5.973 -8.348 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.905 -6.443 -7.206 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.186 -7.480 -8.423 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.420 -5.661 -9.489 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 1.763 -5.477 -9.814 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.512 -4.500 -8.645 1.00 24.98 H new ATOM 471 N ILE A 30 -2.744 -3.761 -5.792 1.00 4.57 N ATOM 472 CA ILE A 30 -3.709 -4.264 -4.836 1.00 5.58 C ATOM 473 C ILE A 30 -5.074 -4.611 -5.501 1.00 7.26 C ATOM 474 O ILE A 30 -5.687 -5.627 -5.185 1.00 9.46 O ATOM 475 CB ILE A 30 -3.685 -3.620 -3.538 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.371 -3.838 -2.741 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.921 -4.075 -2.714 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.425 -2.994 -1.437 1.00 2.00 C ATOM 0 H ILE A 30 -2.479 -2.788 -5.639 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.374 -5.247 -4.505 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.727 -2.546 -3.719 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.247 -4.894 -2.501 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.512 -3.545 -3.344 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.905 -3.592 -1.737 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.833 -3.796 -3.242 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.893 -5.157 -2.584 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.506 -3.141 -0.870 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.530 -1.939 -1.690 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.277 -3.309 -0.835 1.00 2.00 H new ATOM 490 N GLN A 31 -5.571 -3.795 -6.441 1.00 7.06 N ATOM 491 CA GLN A 31 -6.781 -4.121 -7.256 1.00 8.67 C ATOM 492 C GLN A 31 -6.488 -5.423 -8.080 1.00 10.90 C ATOM 493 O GLN A 31 -7.274 -6.331 -8.187 1.00 9.63 O ATOM 494 CB GLN A 31 -7.251 -2.960 -8.135 1.00 9.12 C ATOM 495 CG GLN A 31 -8.688 -3.118 -8.566 1.00 10.76 C ATOM 496 CD GLN A 31 -9.033 -2.014 -9.565 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.076 -1.281 -9.824 1.00 14.48 O ATOM 498 NE2 GLN A 31 -10.210 -1.874 -10.078 1.00 14.76 N ATOM 0 H GLN A 31 -5.158 -2.891 -6.668 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.619 -4.299 -6.582 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.138 -2.024 -7.588 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.614 -2.893 -9.017 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.839 -4.097 -9.020 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.349 -3.063 -7.701 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.959 -2.517 -9.820 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.391 -1.121 -10.741 1.00 14.76 H new ATOM 507 N ASP A 32 -5.258 -5.466 -8.654 1.00 10.93 N ATOM 508 CA ASP A 32 -4.865 -6.631 -9.480 1.00 14.01 C ATOM 509 C ASP A 32 -4.759 -7.955 -8.681 1.00 14.04 C ATOM 510 O ASP A 32 -5.267 -9.002 -9.174 1.00 13.39 O ATOM 511 CB ASP A 32 -3.466 -6.416 -10.085 1.00 18.01 C ATOM 512 CG ASP A 32 -3.503 -5.239 -11.038 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.623 -5.033 -11.697 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.427 -4.642 -11.307 1.00 26.29 O ATOM 0 H ASP A 32 -4.549 -4.738 -8.565 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.651 -6.711 -10.231 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -2.740 -6.234 -9.293 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.144 -7.314 -10.612 1.00 18.01 H new ATOM 519 N LYS A 33 -4.247 -7.897 -7.468 1.00 14.22 N ATOM 520 CA LYS A 33 -4.183 -9.027 -6.521 1.00 14.00 C ATOM 521 C LYS A 33 -5.462 -9.340 -5.887 1.00 12.37 C ATOM 522 O LYS A 33 -5.779 -10.541 -5.789 1.00 12.17 O ATOM 523 CB LYS A 33 -3.242 -8.633 -5.431 1.00 18.62 C ATOM 524 CG LYS A 33 -2.821 -9.754 -4.472 1.00 24.00 C ATOM 525 CD LYS A 33 -1.981 -10.838 -5.136 1.00 27.61 C ATOM 526 CE LYS A 33 -1.583 -11.853 -4.086 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.970 -13.030 -4.654 1.00 30.06 N ATOM 0 H LYS A 33 -3.847 -7.039 -7.088 1.00 14.22 H new ATOM 0 HA LYS A 33 -3.872 -9.907 -7.084 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.344 -8.214 -5.886 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.705 -7.837 -4.848 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.255 -9.322 -3.646 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.714 -10.209 -4.043 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.547 -11.320 -5.933 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.094 -10.401 -5.595 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.890 -11.390 -3.383 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.465 -12.146 -3.517 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.717 -13.692 -3.892 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.638 -13.490 -5.304 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.112 -12.758 -5.175 1.00 30.06 H new ATOM 541 N GLU A 34 -6.201 -8.355 -5.391 1.00 10.11 N ATOM 542 CA GLU A 34 -7.360 -8.703 -4.560 1.00 10.07 C ATOM 543 C GLU A 34 -8.628 -8.038 -4.943 1.00 9.32 C ATOM 544 O GLU A 34 -9.629 -8.305 -4.333 1.00 11.61 O ATOM 545 CB GLU A 34 -7.087 -8.284 -3.057 1.00 14.77 C ATOM 546 CG GLU A 34 -6.143 -9.172 -2.301 1.00 18.75 C ATOM 547 CD GLU A 34 -6.756 -10.477 -1.900 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.729 -10.538 -1.141 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.373 -11.486 -2.535 1.00 25.19 O ATOM 0 H GLU A 34 -6.037 -7.359 -5.535 1.00 10.11 H new ATOM 0 HA GLU A 34 -7.480 -9.777 -4.701 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.690 -7.269 -3.047 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.039 -8.259 -2.526 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.264 -9.364 -2.916 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.799 -8.650 -1.408 1.00 18.75 H new ATOM 556 N GLY A 35 -8.682 -7.144 -5.983 1.00 7.22 N ATOM 557 CA GLY A 35 -9.906 -6.601 -6.481 1.00 6.29 C ATOM 558 C GLY A 35 -10.372 -5.410 -5.729 1.00 6.93 C ATOM 559 O GLY A 35 -11.496 -4.970 -5.953 1.00 7.41 O ATOM 0 H GLY A 35 -7.854 -6.805 -6.472 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.775 -6.331 -7.529 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.678 -7.370 -6.444 1.00 6.29 H new ATOM 563 N ILE A 36 -9.580 -4.763 -4.854 1.00 5.86 N ATOM 564 CA ILE A 36 -10.033 -3.612 -4.050 1.00 6.07 C ATOM 565 C ILE A 36 -9.733 -2.325 -4.828 1.00 6.36 C ATOM 566 O ILE A 36 -8.579 -2.140 -5.180 1.00 6.18 O ATOM 567 CB ILE A 36 -9.390 -3.498 -2.657 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.330 -4.814 -1.840 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.003 -2.236 -1.930 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.470 -4.717 -0.606 1.00 9.49 C ATOM 0 H ILE A 36 -8.608 -5.023 -4.684 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.099 -3.766 -3.880 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.320 -3.324 -2.771 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.341 -5.097 -1.547 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.948 -5.611 -2.478 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.560 -2.136 -0.939 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.790 -1.341 -2.514 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.082 -2.359 -1.835 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.474 -5.674 -0.084 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.449 -4.465 -0.893 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.864 -3.943 0.052 1.00 9.49 H new ATOM 582 N PRO A 37 -10.683 -1.426 -5.204 1.00 8.65 N ATOM 583 CA PRO A 37 -10.521 -0.157 -5.915 1.00 9.18 C ATOM 584 C PRO A 37 -9.508 0.844 -5.338 1.00 9.85 C ATOM 585 O PRO A 37 -9.509 1.099 -4.099 1.00 8.51 O ATOM 586 CB PRO A 37 -11.905 0.488 -6.055 1.00 11.42 C ATOM 587 CG PRO A 37 -12.909 -0.682 -5.846 1.00 9.27 C ATOM 588 CD PRO A 37 -12.104 -1.721 -5.060 1.00 8.33 C ATOM 0 HA PRO A 37 -10.078 -0.413 -6.878 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.053 1.274 -5.314 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.031 0.947 -7.036 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.791 -0.358 -5.293 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.259 -1.083 -6.797 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.388 -1.701 -4.008 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.320 -2.723 -5.429 1.00 8.33 H new ATOM 596 N PRO A 38 -8.601 1.393 -6.170 1.00 8.71 N ATOM 597 CA PRO A 38 -7.444 2.094 -5.632 1.00 9.08 C ATOM 598 C PRO A 38 -7.833 3.374 -4.917 1.00 9.28 C ATOM 599 O PRO A 38 -7.066 3.869 -4.061 1.00 6.50 O ATOM 600 CB PRO A 38 -6.656 2.384 -6.903 1.00 10.31 C ATOM 601 CG PRO A 38 -7.604 2.406 -8.051 1.00 10.81 C ATOM 602 CD PRO A 38 -8.511 1.266 -7.611 1.00 12.00 C ATOM 0 HA PRO A 38 -6.896 1.527 -4.880 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.140 3.341 -6.819 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.892 1.622 -7.057 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -8.132 3.355 -8.147 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -7.116 2.215 -9.007 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.494 1.342 -8.076 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.097 0.299 -7.897 1.00 12.00 H new ATOM 610 N ASP A 39 -8.969 3.985 -5.233 1.00 11.20 N ATOM 611 CA ASP A 39 -9.446 5.256 -4.663 1.00 14.96 C ATOM 612 C ASP A 39 -10.267 5.096 -3.449 1.00 13.99 C ATOM 613 O ASP A 39 -10.737 6.074 -2.860 1.00 13.75 O ATOM 614 CB ASP A 39 -10.272 6.113 -5.644 1.00 24.16 C ATOM 615 CG ASP A 39 -9.633 6.245 -6.989 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.497 6.781 -6.979 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.272 5.968 -8.000 1.00 34.22 O ATOM 0 H ASP A 39 -9.615 3.599 -5.921 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.512 5.762 -4.420 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.261 5.670 -5.760 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.416 7.106 -5.218 1.00 24.16 H new ATOM 622 N GLN A 40 -10.448 3.873 -2.948 1.00 11.60 N ATOM 623 CA GLN A 40 -10.970 3.626 -1.626 1.00 10.76 C ATOM 624 C GLN A 40 -9.791 3.141 -0.739 1.00 8.01 C ATOM 625 O GLN A 40 -10.018 2.919 0.459 1.00 8.96 O ATOM 626 CB GLN A 40 -12.068 2.557 -1.615 1.00 11.14 C ATOM 627 CG GLN A 40 -13.275 3.010 -2.471 1.00 14.85 C ATOM 628 CD GLN A 40 -14.159 1.788 -2.841 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.212 0.778 -2.125 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.858 1.957 -3.953 1.00 18.16 N ATOM 0 H GLN A 40 -10.229 3.022 -3.466 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.415 4.549 -1.254 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.673 1.618 -2.002 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.391 2.370 -0.591 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.866 3.742 -1.921 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.923 3.501 -3.378 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.761 2.818 -4.491 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.494 1.226 -4.272 1.00 18.16 H new ATOM 639 N GLN A 41 -8.551 3.018 -1.261 1.00 6.52 N ATOM 640 CA GLN A 41 -7.374 2.460 -0.531 1.00 3.87 C ATOM 641 C GLN A 41 -6.491 3.472 0.142 1.00 4.79 C ATOM 642 O GLN A 41 -5.996 4.447 -0.460 1.00 6.34 O ATOM 643 CB GLN A 41 -6.484 1.580 -1.445 1.00 4.20 C ATOM 644 CG GLN A 41 -7.137 0.235 -1.798 1.00 3.20 C ATOM 645 CD GLN A 41 -6.069 -0.483 -2.592 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.937 -0.539 -2.198 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.385 -0.947 -3.800 1.00 7.13 N ATOM 0 H GLN A 41 -8.329 3.305 -2.214 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.839 1.863 0.254 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.265 2.124 -2.364 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.531 1.397 -0.948 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.414 -0.323 -0.904 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.047 0.372 -2.383 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.349 -0.897 -4.130 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.663 -1.353 -4.395 1.00 7.13 H new ATOM 656 N ARG A 42 -6.236 3.318 1.438 1.00 5.73 N ATOM 657 CA ARG A 42 -5.224 4.140 2.179 1.00 6.97 C ATOM 658 C ARG A 42 -4.104 3.250 2.730 1.00 7.15 C ATOM 659 O ARG A 42 -4.395 2.145 3.221 1.00 7.33 O ATOM 660 CB ARG A 42 -5.816 4.998 3.305 1.00 13.23 C ATOM 661 CG ARG A 42 -6.648 6.141 2.732 1.00 21.27 C ATOM 662 CD ARG A 42 -7.458 6.878 3.773 1.00 26.14 C ATOM 663 NE ARG A 42 -8.081 8.042 3.116 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.968 8.939 3.629 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.695 8.623 4.665 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.092 10.101 3.026 1.00 36.39 N ATOM 0 H ARG A 42 -6.711 2.629 2.022 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.820 4.837 1.445 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.437 4.379 3.953 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.013 5.400 3.923 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.985 6.847 2.232 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.322 5.744 1.973 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.221 6.225 4.197 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.820 7.200 4.596 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.811 8.196 2.145 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.600 7.702 5.093 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.359 9.297 5.047 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.532 10.309 2.199 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.748 10.795 3.385 1.00 36.39 H new ATOM 680 N LEU A 43 -2.849 3.696 2.576 1.00 4.65 N ATOM 681 CA LEU A 43 -1.711 2.771 2.853 1.00 3.51 C ATOM 682 C LEU A 43 -0.919 3.477 3.915 1.00 5.56 C ATOM 683 O LEU A 43 -0.574 4.685 3.823 1.00 4.19 O ATOM 684 CB LEU A 43 -0.838 2.409 1.651 1.00 3.74 C ATOM 685 CG LEU A 43 -1.619 1.454 0.702 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.703 1.196 -0.529 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.959 0.172 1.385 1.00 6.41 C ATOM 0 H LEU A 43 -2.591 4.637 2.278 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.095 1.796 3.155 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.548 3.313 1.115 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.081 1.930 1.988 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.564 1.905 0.399 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.210 0.529 -1.226 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.486 2.142 -1.025 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.229 0.737 -0.199 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.504 -0.474 0.696 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.042 -0.326 1.701 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.579 0.378 2.257 1.00 6.41 H new ATOM 699 N ILE A 44 -0.563 2.736 4.961 1.00 4.58 N ATOM 700 CA ILE A 44 0.054 3.221 6.167 1.00 5.55 C ATOM 701 C ILE A 44 1.251 2.369 6.387 1.00 5.46 C ATOM 702 O ILE A 44 1.192 1.140 6.348 1.00 6.04 O ATOM 703 CB ILE A 44 -0.856 3.210 7.385 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.392 3.285 7.078 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.307 4.199 8.428 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.899 4.611 6.500 1.00 13.90 C ATOM 0 H ILE A 44 -0.711 1.727 4.979 1.00 4.58 H new ATOM 0 HA ILE A 44 0.308 4.273 6.040 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.822 2.219 7.838 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.642 2.488 6.378 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.937 3.082 8.000 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.953 4.198 9.306 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.700 3.900 8.719 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.278 5.201 8.000 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.973 4.546 6.328 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.692 5.417 7.204 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.392 4.814 5.556 1.00 13.90 H new ATOM 718 N PHE A 45 2.473 3.007 6.672 1.00 6.75 N ATOM 719 CA PHE A 45 3.626 2.179 7.095 1.00 4.70 C ATOM 720 C PHE A 45 4.201 2.930 8.191 1.00 6.34 C ATOM 721 O PHE A 45 4.488 4.130 8.141 1.00 5.45 O ATOM 722 CB PHE A 45 4.550 1.894 5.828 1.00 5.51 C ATOM 723 CG PHE A 45 6.039 1.677 5.981 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.607 0.578 6.713 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.778 2.888 5.851 1.00 5.87 C ATOM 726 CE1 PHE A 45 8.009 0.626 6.908 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.179 2.912 5.994 1.00 6.64 C ATOM 728 CZ PHE A 45 8.765 1.727 6.558 1.00 6.84 C ATOM 0 H PHE A 45 2.645 4.011 6.613 1.00 6.75 H new ATOM 0 HA PHE A 45 3.404 1.175 7.456 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.148 1.010 5.333 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.418 2.731 5.143 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.003 -0.233 7.091 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.253 3.807 5.638 1.00 5.87 H new ATOM 0 HE1 PHE A 45 8.504 -0.228 7.346 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.773 3.764 5.699 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.833 1.697 6.713 1.00 6.84 H new ATOM 738 N ALA A 46 4.426 2.296 9.359 1.00 6.53 N ATOM 739 CA ALA A 46 4.983 2.870 10.549 1.00 7.15 C ATOM 740 C ALA A 46 4.341 4.148 11.038 1.00 9.00 C ATOM 741 O ALA A 46 4.941 4.962 11.677 1.00 11.15 O ATOM 742 CB ALA A 46 6.526 2.966 10.495 1.00 8.99 C ATOM 0 H ALA A 46 4.201 1.308 9.479 1.00 6.53 H new ATOM 0 HA ALA A 46 4.720 2.147 11.321 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.896 3.407 11.420 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.949 1.968 10.375 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.822 3.590 9.652 1.00 8.99 H new ATOM 748 N GLY A 47 3.040 4.211 10.706 1.00 9.35 N ATOM 749 CA GLY A 47 2.168 5.294 11.182 1.00 11.68 C ATOM 750 C GLY A 47 2.077 6.510 10.328 1.00 11.14 C ATOM 751 O GLY A 47 1.278 7.395 10.549 1.00 13.93 O ATOM 0 H GLY A 47 2.572 3.526 10.112 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.163 4.891 11.306 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.514 5.598 12.170 1.00 11.68 H new ATOM 755 N LYS A 48 2.902 6.543 9.227 1.00 10.47 N ATOM 756 CA LYS A 48 2.745 7.600 8.209 1.00 8.82 C ATOM 757 C LYS A 48 1.823 7.054 7.193 1.00 7.68 C ATOM 758 O LYS A 48 1.961 5.923 6.759 1.00 6.47 O ATOM 759 CB LYS A 48 4.089 7.906 7.424 1.00 9.74 C ATOM 760 CG LYS A 48 5.002 8.739 8.311 1.00 14.14 C ATOM 761 CD LYS A 48 6.421 8.859 7.713 1.00 16.32 C ATOM 762 CE LYS A 48 7.438 9.714 8.420 1.00 20.04 C ATOM 763 NZ LYS A 48 7.881 9.028 9.609 1.00 23.92 N ATOM 0 H LYS A 48 3.647 5.872 9.041 1.00 10.47 H new ATOM 0 HA LYS A 48 2.410 8.508 8.710 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.582 6.975 7.145 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.872 8.441 6.500 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.576 9.734 8.440 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.061 8.286 9.301 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.833 7.853 7.636 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.319 9.240 6.697 1.00 16.32 H new ATOM 0 HE2 LYS A 48 8.284 9.914 7.763 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.003 10.679 8.682 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.585 9.612 10.105 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.068 8.859 10.235 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.310 8.118 9.345 1.00 23.92 H new ATOM 777 N GLN A 49 0.796 7.906 6.733 1.00 8.89 N ATOM 778 CA GLN A 49 -0.098 7.596 5.627 1.00 7.18 C ATOM 779 C GLN A 49 0.635 8.086 4.389 1.00 8.23 C ATOM 780 O GLN A 49 1.092 9.232 4.313 1.00 9.70 O ATOM 781 CB GLN A 49 -1.534 8.321 5.705 1.00 11.67 C ATOM 782 CG GLN A 49 -2.446 7.966 4.537 1.00 15.82 C ATOM 783 CD GLN A 49 -3.884 8.180 4.937 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.503 7.703 5.889 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.576 8.947 4.113 1.00 20.67 N ATOM 0 H GLN A 49 0.609 8.815 7.155 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.320 6.529 5.634 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.024 8.044 6.638 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.388 9.401 5.730 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.203 8.583 3.672 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.290 6.928 4.243 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.119 9.371 3.306 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.567 9.115 4.284 1.00 20.67 H new ATOM 794 N LEU A 50 0.878 7.119 3.501 1.00 6.51 N ATOM 795 CA LEU A 50 1.785 7.313 2.370 1.00 7.41 C ATOM 796 C LEU A 50 1.102 7.961 1.164 1.00 8.27 C ATOM 797 O LEU A 50 -0.153 7.907 1.019 1.00 8.34 O ATOM 798 CB LEU A 50 2.492 5.943 2.031 1.00 7.13 C ATOM 799 CG LEU A 50 2.869 4.987 3.167 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.426 3.710 2.511 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.899 5.534 4.095 1.00 9.11 C ATOM 0 H LEU A 50 0.457 6.191 3.545 1.00 6.51 H new ATOM 0 HA LEU A 50 2.554 8.030 2.656 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.839 5.398 1.349 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.405 6.174 1.482 1.00 7.13 H new ATOM 0 HG LEU A 50 1.978 4.808 3.769 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.709 2.997 3.285 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.663 3.267 1.871 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.301 3.961 1.911 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.114 4.801 4.873 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.811 5.752 3.539 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.526 6.450 4.553 1.00 9.11 H new ATOM 813 N GLU A 51 1.873 8.772 0.416 1.00 9.43 N ATOM 814 CA GLU A 51 1.306 9.674 -0.587 1.00 11.90 C ATOM 815 C GLU A 51 1.499 9.160 -2.032 1.00 11.49 C ATOM 816 O GLU A 51 2.555 8.615 -2.399 1.00 9.88 O ATOM 817 CB GLU A 51 1.866 11.123 -0.478 1.00 16.56 C ATOM 818 CG GLU A 51 1.310 11.847 0.771 1.00 26.06 C ATOM 819 CD GLU A 51 1.914 13.192 1.207 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.757 14.216 0.466 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.539 13.234 2.315 1.00 33.44 O ATOM 0 H GLU A 51 2.889 8.816 0.492 1.00 9.43 H new ATOM 0 HA GLU A 51 0.239 9.697 -0.367 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.954 11.092 -0.429 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.603 11.685 -1.374 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.244 12.007 0.606 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.403 11.161 1.613 1.00 26.06 H new ATOM 828 N ASP A 52 0.335 9.198 -2.783 1.00 12.71 N ATOM 829 CA ASP A 52 0.128 8.537 -4.103 1.00 16.56 C ATOM 830 C ASP A 52 1.303 8.529 -5.024 1.00 15.83 C ATOM 831 O ASP A 52 1.739 7.468 -5.427 1.00 17.21 O ATOM 832 CB ASP A 52 -0.980 9.194 -4.875 1.00 21.05 C ATOM 833 CG ASP A 52 -2.360 9.079 -4.324 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.535 8.322 -3.296 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.262 9.746 -4.813 1.00 28.37 O ATOM 0 H ASP A 52 -0.493 9.704 -2.467 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.093 7.509 -3.815 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.742 10.253 -4.970 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.983 8.776 -5.882 1.00 21.05 H new ATOM 840 N GLY A 53 1.912 9.685 -5.326 1.00 15.00 N ATOM 841 CA GLY A 53 2.931 9.743 -6.432 1.00 11.77 C ATOM 842 C GLY A 53 4.337 9.528 -5.887 1.00 11.10 C ATOM 843 O GLY A 53 5.335 9.633 -6.602 1.00 11.25 O ATOM 0 H GLY A 53 1.740 10.571 -4.852 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.706 8.982 -7.179 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.875 10.709 -6.934 1.00 11.77 H new ATOM 847 N ARG A 54 4.540 9.345 -4.578 1.00 8.53 N ATOM 848 CA ARG A 54 5.824 9.080 -4.021 1.00 9.05 C ATOM 849 C ARG A 54 5.913 7.603 -4.086 1.00 8.96 C ATOM 850 O ARG A 54 4.999 6.859 -4.419 1.00 11.60 O ATOM 851 CB ARG A 54 5.958 9.494 -2.482 1.00 7.97 C ATOM 852 CG ARG A 54 5.343 10.809 -2.277 1.00 9.62 C ATOM 853 CD ARG A 54 5.762 11.316 -0.875 1.00 12.20 C ATOM 854 NE ARG A 54 5.087 12.613 -0.578 1.00 18.23 N ATOM 855 CZ ARG A 54 5.639 13.401 0.313 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.685 13.038 1.055 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.049 14.564 0.535 1.00 23.38 N ATOM 0 H ARG A 54 3.792 9.382 -3.886 1.00 8.53 H new ATOM 0 HA ARG A 54 6.592 9.640 -4.555 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.472 8.750 -1.850 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.008 9.522 -2.191 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.668 11.507 -3.048 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.258 10.738 -2.349 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.498 10.577 -0.118 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.844 11.442 -0.833 1.00 12.20 H new ATOM 0 HE ARG A 54 4.224 12.878 -1.053 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.092 12.110 0.943 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.078 13.689 1.735 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.203 14.813 0.022 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.440 15.212 1.219 1.00 23.38 H new ATOM 871 N THR A 55 7.189 7.153 -3.806 1.00 9.05 N ATOM 872 CA THR A 55 7.502 5.669 -3.948 1.00 9.03 C ATOM 873 C THR A 55 7.770 4.932 -2.596 1.00 8.15 C ATOM 874 O THR A 55 8.008 5.490 -1.541 1.00 5.91 O ATOM 875 CB THR A 55 8.734 5.411 -4.833 1.00 11.15 C ATOM 876 OG1 THR A 55 9.933 5.922 -4.223 1.00 11.95 O ATOM 877 CG2 THR A 55 8.605 6.065 -6.196 1.00 11.71 C ATOM 0 H THR A 55 7.966 7.740 -3.503 1.00 9.05 H new ATOM 0 HA THR A 55 6.594 5.272 -4.402 1.00 9.03 H new ATOM 0 HB THR A 55 8.794 4.329 -4.947 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.961 6.897 -4.322 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.498 5.856 -6.786 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.730 5.667 -6.709 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.495 7.143 -6.074 1.00 11.71 H new ATOM 885 N LEU A 56 7.808 3.599 -2.617 1.00 6.91 N ATOM 886 CA LEU A 56 8.419 2.802 -1.576 1.00 8.29 C ATOM 887 C LEU A 56 9.920 3.057 -1.191 1.00 8.05 C ATOM 888 O LEU A 56 10.334 2.949 -0.008 1.00 10.17 O ATOM 889 CB LEU A 56 8.207 1.295 -1.912 1.00 6.60 C ATOM 890 CG LEU A 56 6.718 0.889 -2.217 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.622 -0.524 -2.644 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.797 1.127 -1.037 1.00 8.64 C ATOM 0 H LEU A 56 7.407 3.044 -3.373 1.00 6.91 H new ATOM 0 HA LEU A 56 7.901 3.133 -0.676 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.822 1.040 -2.775 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.568 0.697 -1.075 1.00 6.60 H new ATOM 0 HG LEU A 56 6.391 1.534 -3.033 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.580 -0.773 -2.847 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.213 -0.672 -3.548 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.002 -1.170 -1.852 1.00 9.85 H new ATOM 0 HD21 LEU A 56 4.782 0.830 -1.302 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.137 0.538 -0.185 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.808 2.185 -0.774 1.00 8.64 H new ATOM 904 N SER A 57 10.805 3.391 -2.117 1.00 8.92 N ATOM 905 CA SER A 57 12.154 3.866 -1.758 1.00 9.00 C ATOM 906 C SER A 57 12.262 5.189 -0.952 1.00 9.44 C ATOM 907 O SER A 57 13.162 5.366 -0.065 1.00 10.91 O ATOM 908 CB SER A 57 13.114 3.875 -2.955 1.00 10.32 C ATOM 909 OG SER A 57 14.432 4.372 -2.614 1.00 13.59 O ATOM 0 H SER A 57 10.626 3.346 -3.120 1.00 8.92 H new ATOM 0 HA SER A 57 12.466 3.106 -1.042 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.203 2.863 -3.351 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.692 4.492 -3.749 1.00 10.32 H new ATOM 0 HG SER A 57 15.004 4.355 -3.410 1.00 13.59 H new ATOM 915 N ASP A 58 11.330 6.086 -1.120 1.00 9.11 N ATOM 916 CA ASP A 58 11.166 7.368 -0.443 1.00 7.91 C ATOM 917 C ASP A 58 10.858 7.192 1.020 1.00 9.12 C ATOM 918 O ASP A 58 11.167 8.051 1.866 1.00 8.61 O ATOM 919 CB ASP A 58 10.065 8.153 -1.312 1.00 8.41 C ATOM 920 CG ASP A 58 10.555 8.598 -2.638 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.729 9.100 -2.666 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.772 8.534 -3.643 1.00 11.70 O ATOM 0 H ASP A 58 10.586 5.933 -1.800 1.00 9.11 H new ATOM 0 HA ASP A 58 12.078 7.963 -0.404 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.199 7.506 -1.453 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.725 9.023 -0.750 1.00 8.41 H new ATOM 927 N TYR A 59 10.304 6.097 1.410 1.00 7.97 N ATOM 928 CA TYR A 59 10.063 5.693 2.799 1.00 8.45 C ATOM 929 C TYR A 59 11.071 4.603 3.246 1.00 10.98 C ATOM 930 O TYR A 59 10.973 4.122 4.355 1.00 12.95 O ATOM 931 CB TYR A 59 8.612 5.146 2.925 1.00 7.94 C ATOM 932 CG TYR A 59 7.694 6.291 2.579 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.318 7.356 3.404 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.861 6.173 1.412 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.233 8.275 3.071 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.969 7.104 0.977 1.00 6.52 C ATOM 937 CZ TYR A 59 5.596 8.167 1.804 1.00 6.76 C ATOM 938 OH TYR A 59 4.549 9.002 1.311 1.00 7.63 O ATOM 0 H TYR A 59 9.977 5.398 0.743 1.00 7.97 H new ATOM 0 HA TYR A 59 10.195 6.562 3.444 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.454 4.304 2.251 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.419 4.785 3.935 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.854 7.506 4.329 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.951 5.267 0.831 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.918 9.028 3.779 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.547 7.021 -0.014 1.00 6.52 H new ATOM 0 HH TYR A 59 4.486 9.808 1.864 1.00 7.63 H new ATOM 948 N ASN A 60 11.965 4.177 2.350 1.00 12.38 N ATOM 949 CA ASN A 60 13.024 3.152 2.678 1.00 13.94 C ATOM 950 C ASN A 60 12.397 1.824 3.059 1.00 14.16 C ATOM 951 O ASN A 60 12.807 1.298 4.100 1.00 14.26 O ATOM 952 CB ASN A 60 14.092 3.565 3.636 1.00 19.23 C ATOM 953 CG ASN A 60 14.682 4.811 2.983 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.403 5.947 3.366 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.632 4.627 1.971 1.00 24.09 N ATOM 0 H ASN A 60 11.997 4.511 1.387 1.00 12.38 H new ATOM 0 HA ASN A 60 13.576 3.041 1.745 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.685 3.782 4.624 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.842 2.784 3.765 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.093 5.434 1.551 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.863 3.686 1.654 1.00 24.09 H new ATOM 962 N ILE A 61 11.467 1.237 2.297 1.00 11.08 N ATOM 963 CA ILE A 61 10.862 -0.095 2.527 1.00 11.78 C ATOM 964 C ILE A 61 11.702 -1.223 2.071 1.00 13.74 C ATOM 965 O ILE A 61 12.163 -1.280 0.892 1.00 14.60 O ATOM 966 CB ILE A 61 9.492 0.005 1.934 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.737 1.193 2.629 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.733 -1.314 1.988 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.475 1.528 1.990 1.00 11.42 C ATOM 0 H ILE A 61 11.094 1.692 1.464 1.00 11.08 H new ATOM 0 HA ILE A 61 10.787 -0.345 3.585 1.00 11.78 H new ATOM 0 HB ILE A 61 9.570 0.220 0.868 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.551 0.935 3.671 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.381 2.073 2.629 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.746 -1.184 1.545 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.283 -2.073 1.432 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.626 -1.630 3.026 1.00 13.29 H new ATOM 0 HD11 ILE A 61 7.007 2.357 2.521 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.657 1.817 0.955 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.814 0.662 2.014 1.00 11.42 H new ATOM 981 N GLN A 62 11.976 -2.228 2.943 1.00 13.97 N ATOM 982 CA GLN A 62 12.827 -3.414 2.623 1.00 15.52 C ATOM 983 C GLN A 62 11.950 -4.650 2.667 1.00 13.94 C ATOM 984 O GLN A 62 10.785 -4.593 3.074 1.00 12.15 O ATOM 985 CB GLN A 62 14.007 -3.609 3.690 1.00 19.53 C ATOM 986 CG GLN A 62 15.087 -2.504 3.849 1.00 26.38 C ATOM 987 CD GLN A 62 16.429 -2.998 4.345 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.579 -4.122 4.832 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.435 -2.119 4.249 1.00 32.71 N ATOM 0 H GLN A 62 11.612 -2.242 3.896 1.00 13.97 H new ATOM 0 HA GLN A 62 13.272 -3.259 1.640 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.544 -3.755 4.666 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.523 -4.536 3.440 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.229 -2.013 2.886 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.715 -1.748 4.541 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.271 -1.199 3.840 1.00 32.71 H new ATOM 0 HE22 GLN A 62 18.365 -2.370 4.585 1.00 32.71 H new ATOM 998 N LYS A 63 12.505 -5.704 2.135 1.00 11.73 N ATOM 999 CA LYS A 63 11.978 -7.113 2.007 1.00 11.97 C ATOM 1000 C LYS A 63 11.485 -7.610 3.349 1.00 10.41 C ATOM 1001 O LYS A 63 12.167 -7.681 4.319 1.00 9.59 O ATOM 1002 CB LYS A 63 13.010 -8.164 1.380 1.00 13.73 C ATOM 1003 CG LYS A 63 12.332 -9.421 0.800 1.00 16.98 C ATOM 1004 CD LYS A 63 13.341 -10.166 -0.083 1.00 20.19 C ATOM 1005 CE LYS A 63 12.736 -11.388 -0.695 1.00 23.42 C ATOM 1006 NZ LYS A 63 13.758 -11.948 -1.621 1.00 25.97 N ATOM 0 H LYS A 63 13.437 -5.633 1.726 1.00 11.73 H new ATOM 0 HA LYS A 63 11.156 -7.049 1.294 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.582 -7.674 0.593 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.721 -8.466 2.149 1.00 13.73 H new ATOM 0 HG2 LYS A 63 11.986 -10.068 1.606 1.00 16.98 H new ATOM 0 HG3 LYS A 63 11.455 -9.141 0.217 1.00 16.98 H new ATOM 0 HD2 LYS A 63 13.697 -9.502 -0.870 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.209 -10.448 0.513 1.00 20.19 H new ATOM 0 HE2 LYS A 63 12.469 -12.114 0.073 1.00 23.42 H new ATOM 0 HE3 LYS A 63 11.820 -11.140 -1.232 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 13.383 -12.805 -2.075 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 13.989 -11.243 -2.350 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.617 -12.187 -1.086 1.00 25.97 H new ATOM 1020 N GLU A 64 10.182 -7.948 3.393 1.00 10.04 N ATOM 1021 CA GLU A 64 9.349 -8.521 4.462 1.00 10.94 C ATOM 1022 C GLU A 64 8.837 -7.456 5.465 1.00 9.74 C ATOM 1023 O GLU A 64 8.415 -7.805 6.537 1.00 9.42 O ATOM 1024 CB GLU A 64 9.860 -9.817 5.145 1.00 18.31 C ATOM 1025 CG GLU A 64 10.246 -10.957 4.164 1.00 24.16 C ATOM 1026 CD GLU A 64 10.892 -12.117 4.775 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.062 -12.060 5.143 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.214 -13.178 4.919 1.00 31.72 O ATOM 0 H GLU A 64 9.612 -7.803 2.559 1.00 10.04 H new ATOM 0 HA GLU A 64 8.485 -8.890 3.910 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.729 -9.572 5.756 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.088 -10.184 5.822 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.345 -11.293 3.651 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.913 -10.549 3.404 1.00 24.16 H new ATOM 1035 N SER A 65 8.912 -6.202 5.095 1.00 6.85 N ATOM 1036 CA SER A 65 8.344 -5.045 5.835 1.00 6.90 C ATOM 1037 C SER A 65 6.842 -5.072 5.826 1.00 4.72 C ATOM 1038 O SER A 65 6.222 -5.660 4.933 1.00 3.91 O ATOM 1039 CB SER A 65 8.894 -3.732 5.369 1.00 7.28 C ATOM 1040 OG SER A 65 8.538 -2.591 6.243 1.00 10.56 O ATOM 0 H SER A 65 9.386 -5.921 4.236 1.00 6.85 H new ATOM 0 HA SER A 65 8.663 -5.147 6.872 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.980 -3.805 5.307 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.530 -3.533 4.361 1.00 7.28 H new ATOM 0 HG SER A 65 8.599 -1.757 5.733 1.00 10.56 H new ATOM 1046 N THR A 66 6.226 -4.510 6.914 1.00 4.48 N ATOM 1047 CA THR A 66 4.807 -4.557 7.150 1.00 3.80 C ATOM 1048 C THR A 66 4.155 -3.288 6.625 1.00 4.60 C ATOM 1049 O THR A 66 4.624 -2.193 6.903 1.00 5.33 O ATOM 1050 CB THR A 66 4.400 -4.742 8.582 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.123 -5.758 9.246 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.904 -5.083 8.682 1.00 3.40 C ATOM 0 H THR A 66 6.739 -4.013 7.642 1.00 4.48 H new ATOM 0 HA THR A 66 4.466 -5.445 6.618 1.00 3.80 H new ATOM 0 HB THR A 66 4.621 -3.792 9.069 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.813 -5.828 10.173 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.630 -5.213 9.729 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.316 -4.272 8.251 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.704 -6.006 8.137 1.00 3.40 H new ATOM 1060 N LEU A 67 3.164 -3.428 5.777 1.00 4.17 N ATOM 1061 CA LEU A 67 2.353 -2.336 5.208 1.00 3.85 C ATOM 1062 C LEU A 67 0.940 -2.573 5.774 1.00 3.80 C ATOM 1063 O LEU A 67 0.525 -3.625 6.060 1.00 5.54 O ATOM 1064 CB LEU A 67 2.420 -2.408 3.680 1.00 7.18 C ATOM 1065 CG LEU A 67 1.846 -1.124 2.955 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.511 0.157 3.324 1.00 8.12 C ATOM 1067 CD2 LEU A 67 1.949 -1.227 1.449 1.00 11.66 C ATOM 0 H LEU A 67 2.873 -4.345 5.438 1.00 4.17 H new ATOM 0 HA LEU A 67 2.697 -1.335 5.468 1.00 3.85 H new ATOM 0 HB2 LEU A 67 3.457 -2.552 3.377 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.865 -3.283 3.342 1.00 7.18 H new ATOM 0 HG LEU A 67 0.811 -1.101 3.296 1.00 9.67 H new ATOM 0 HD11 LEU A 67 2.049 0.978 2.776 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.402 0.328 4.395 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.570 0.103 3.071 1.00 8.12 H new ATOM 0 HD21 LEU A 67 1.543 -0.324 0.994 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.995 -1.339 1.163 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.383 -2.093 1.104 1.00 11.66 H new ATOM 1079 N HIS A 68 0.217 -1.473 6.098 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.078 -1.485 6.680 1.00 4.17 C ATOM 1081 C HIS A 68 -2.026 -0.927 5.621 1.00 5.32 C ATOM 1082 O HIS A 68 -1.736 0.099 5.038 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.214 -0.636 7.998 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.557 -1.332 9.113 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.792 -1.254 9.304 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.016 -2.419 9.816 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.114 -2.270 10.216 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.046 -2.937 10.565 1.00 16.30 N ATOM 0 H HIS A 68 0.568 -0.528 5.939 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.307 -2.508 6.978 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.764 0.346 7.856 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.267 -0.474 8.229 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.024 -2.807 9.794 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.110 -2.473 10.580 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.004 -3.690 11.251 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.153 -1.638 5.411 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.210 -1.224 4.469 1.00 3.97 C ATOM 1098 C LEU A 69 -5.449 -0.883 5.252 1.00 5.07 C ATOM 1099 O LEU A 69 -5.820 -1.592 6.158 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.647 -2.363 3.493 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.768 -2.018 2.476 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.544 -0.685 1.762 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.904 -3.212 1.471 1.00 9.96 C ATOM 0 H LEU A 69 -3.355 -2.515 5.891 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.798 -0.390 3.900 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.769 -2.688 2.934 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.978 -3.213 4.089 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.704 -1.883 3.019 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.362 -0.503 1.065 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.507 0.120 2.497 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.602 -0.719 1.214 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.688 -2.990 0.746 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.958 -3.358 0.949 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.161 -4.120 2.017 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.044 0.305 5.112 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.345 0.557 5.497 1.00 6.26 C ATOM 1117 C VAL A 70 -8.125 1.170 4.405 1.00 9.22 C ATOM 1118 O VAL A 70 -7.584 1.719 3.430 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.406 1.642 6.674 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.675 1.077 7.844 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.861 3.060 6.421 1.00 8.54 C ATOM 0 H VAL A 70 -5.575 1.116 4.708 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.745 -0.411 5.799 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.475 1.806 6.812 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.697 1.792 8.666 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.152 0.149 8.158 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.641 0.877 7.565 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.981 3.662 7.322 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.804 3.003 6.161 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.412 3.520 5.601 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.427 0.948 4.461 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.307 1.262 3.365 1.00 16.06 C ATOM 1133 C LEU A 71 -11.326 2.308 3.642 1.00 18.09 C ATOM 1134 O LEU A 71 -12.207 2.063 4.481 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.145 -0.050 2.960 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.273 -1.106 2.284 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.079 -2.351 1.905 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.473 -0.449 1.112 1.00 19.57 C ATOM 0 H LEU A 71 -9.897 0.545 5.271 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.640 1.631 2.586 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.603 -0.476 3.853 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.957 0.232 2.289 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.530 -1.484 2.987 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.422 -3.078 1.427 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.514 -2.790 2.803 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.876 -2.073 1.215 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.850 -1.202 0.629 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.170 -0.033 0.384 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.840 0.347 1.505 1.00 19.57 H new