USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot -23:sc= 1.22 USER MOD Set 1.2: A 57 SER OG : rot -80:sc= 0.0359 USER MOD Single : A 1 MET CE :methyl -177:sc= 0 (180deg=-0.0282) USER MOD Single : A 1 MET N :NH3+ 179:sc= 2.36 (180deg=2.28) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 62:sc= 1.3 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.425 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 1.25 (180deg=0.945) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0631 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.19 K(o=-1.2,f=-2.6!) USER MOD Single : A 27 LYS NZ :NH3+ 144:sc= 1.25 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= 0.00322 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.506 K(o=-0.51,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ -130:sc= 0.466 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.88) USER MOD Single : A 41 GLN : amide:sc= 0.96 K(o=0.96,f=-3.3!) 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) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.241 USER MOD Single : A 60 ASN : amide:sc= -0.26 K(o=-0.26,f=-3!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 63 LYS NZ :NH3+ -128:sc= 1.25 (180deg=0.0829) USER MOD Single : A 65 SER OG : rot 180:sc= 0 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=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.133 -7.283 -4.995 1.00 9.67 N ATOM 2 CA MET A 1 11.193 -7.829 -3.626 1.00 10.38 C ATOM 3 C MET A 1 9.765 -7.924 -3.046 1.00 9.62 C ATOM 4 O MET A 1 8.910 -7.136 -3.478 1.00 9.62 O ATOM 5 CB MET A 1 12.137 -6.995 -2.802 1.00 13.77 C ATOM 6 CG MET A 1 11.433 -5.700 -2.317 1.00 16.29 C ATOM 7 SD MET A 1 12.404 -4.455 -1.454 1.00 17.17 S ATOM 8 CE MET A 1 11.189 -3.212 -1.078 1.00 16.11 C ATOM 0 H1 MET A 1 12.096 -7.203 -5.379 1.00 9.67 H new ATOM 0 H2 MET A 1 10.571 -7.918 -5.598 1.00 9.67 H new ATOM 0 H3 MET A 1 10.689 -6.343 -4.975 1.00 9.67 H new ATOM 0 HA MET A 1 11.591 -8.844 -3.620 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.486 -7.570 -1.944 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.016 -6.739 -3.393 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.984 -5.223 -3.188 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.616 -5.996 -1.659 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.673 -2.365 -0.592 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.713 -2.878 -2.000 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.435 -3.630 -0.411 1.00 16.11 H new ATOM 20 N GLN A 2 9.570 -8.807 -2.015 1.00 9.27 N ATOM 21 CA GLN A 2 8.237 -8.988 -1.422 1.00 9.07 C ATOM 22 C GLN A 2 8.012 -8.119 -0.218 1.00 8.72 C ATOM 23 O GLN A 2 8.900 -7.873 0.583 1.00 8.22 O ATOM 24 CB GLN A 2 8.024 -10.443 -1.055 1.00 14.46 C ATOM 25 CG GLN A 2 7.931 -11.333 -2.306 1.00 17.01 C ATOM 26 CD GLN A 2 7.714 -12.791 -1.940 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.048 -13.336 -0.928 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.079 -13.455 -2.914 1.00 19.49 N ATOM 0 H GLN A 2 10.305 -9.380 -1.600 1.00 9.27 H new ATOM 0 HA GLN A 2 7.511 -8.684 -2.176 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.845 -10.784 -0.425 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.110 -10.541 -0.469 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.111 -10.990 -2.937 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.846 -11.236 -2.891 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.804 -12.969 -3.768 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.870 -14.447 -2.802 1.00 19.49 H new ATOM 37 N ILE A 3 6.746 -7.730 -0.077 1.00 5.87 N ATOM 38 CA ILE A 3 6.188 -6.955 1.017 1.00 5.07 C ATOM 39 C ILE A 3 4.878 -7.567 1.473 1.00 4.01 C ATOM 40 O ILE A 3 4.132 -8.191 0.690 1.00 4.61 O ATOM 41 CB ILE A 3 6.058 -5.413 0.933 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.048 -4.923 -0.141 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.489 -4.934 0.773 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.880 -3.374 -0.176 1.00 10.83 C ATOM 0 H ILE A 3 6.040 -7.967 -0.774 1.00 5.87 H new ATOM 0 HA ILE A 3 6.996 -7.038 1.744 1.00 5.07 H new ATOM 0 HB ILE A 3 5.606 -4.976 1.824 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.377 -5.267 -1.122 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.077 -5.382 0.048 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.503 -3.846 0.704 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.077 -5.251 1.634 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.916 -5.361 -0.135 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.161 -3.103 -0.949 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.521 -3.025 0.792 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.841 -2.909 -0.396 1.00 10.83 H new ATOM 56 N PHE A 4 4.602 -7.379 2.758 1.00 4.55 N ATOM 57 CA PHE A 4 3.542 -8.107 3.373 1.00 4.68 C ATOM 58 C PHE A 4 2.502 -7.059 3.707 1.00 5.30 C ATOM 59 O PHE A 4 2.760 -6.109 4.406 1.00 5.58 O ATOM 60 CB PHE A 4 4.018 -8.878 4.612 1.00 4.83 C ATOM 61 CG PHE A 4 5.057 -9.931 4.444 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.820 -10.959 3.514 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.336 -9.853 4.980 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.805 -11.932 3.185 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.272 -10.882 4.726 1.00 10.61 C ATOM 66 CZ PHE A 4 7.039 -11.917 3.794 1.00 8.90 C ATOM 0 H PHE A 4 5.100 -6.734 3.372 1.00 4.55 H new ATOM 0 HA PHE A 4 3.138 -8.878 2.717 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.398 -8.150 5.328 1.00 4.83 H new ATOM 0 HB3 PHE A 4 3.144 -9.345 5.066 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.855 -11.012 3.032 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.615 -9.007 5.590 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.582 -12.690 2.449 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.206 -10.876 5.268 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.791 -12.659 3.570 1.00 8.90 H new ATOM 76 N VAL A 5 1.317 -7.210 3.195 1.00 4.44 N ATOM 77 CA VAL A 5 0.217 -6.269 3.195 1.00 3.87 C ATOM 78 C VAL A 5 -0.852 -6.871 4.120 1.00 4.93 C ATOM 79 O VAL A 5 -1.504 -7.920 3.854 1.00 6.84 O ATOM 80 CB VAL A 5 -0.314 -5.840 1.823 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.472 -4.864 2.014 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.888 -5.258 1.013 1.00 9.13 C ATOM 0 H VAL A 5 1.064 -8.076 2.719 1.00 4.44 H new ATOM 0 HA VAL A 5 0.573 -5.308 3.565 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.721 -6.674 1.251 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.853 -4.556 1.040 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.268 -5.350 2.578 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.123 -3.988 2.561 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.544 -4.942 0.028 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.304 -4.402 1.544 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.656 -6.023 0.901 1.00 9.13 H new ATOM 92 N LYS A 6 -0.965 -6.244 5.279 1.00 6.04 N ATOM 93 CA LYS A 6 -1.828 -6.663 6.397 1.00 6.12 C ATOM 94 C LYS A 6 -2.980 -5.733 6.512 1.00 6.57 C ATOM 95 O LYS A 6 -2.914 -4.562 6.143 1.00 5.76 O ATOM 96 CB LYS A 6 -1.015 -6.663 7.734 1.00 7.45 C ATOM 97 CG LYS A 6 0.152 -7.628 7.746 1.00 11.12 C ATOM 98 CD LYS A 6 0.785 -7.681 9.077 1.00 14.54 C ATOM 99 CE LYS A 6 0.086 -8.672 10.025 1.00 18.84 C ATOM 100 NZ LYS A 6 0.712 -8.780 11.360 1.00 20.55 N ATOM 0 H LYS A 6 -0.441 -5.394 5.486 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.193 -7.672 6.205 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.642 -5.656 7.920 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.687 -6.911 8.556 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.192 -8.623 7.464 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.888 -7.323 7.002 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.831 -7.966 8.967 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.771 -6.686 9.522 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.954 -8.368 10.147 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.077 -9.658 9.560 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.184 -9.465 11.937 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.696 -9.100 11.257 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.697 -7.851 11.827 1.00 20.55 H new ATOM 114 N THR A 7 -4.157 -6.197 7.062 1.00 7.41 N ATOM 115 CA THR A 7 -5.373 -5.396 7.050 1.00 7.48 C ATOM 116 C THR A 7 -6.245 -5.617 8.326 1.00 8.75 C ATOM 117 O THR A 7 -5.979 -6.565 9.090 1.00 8.58 O ATOM 118 CB THR A 7 -6.188 -5.373 5.759 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.187 -4.340 5.749 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.857 -6.706 5.531 1.00 9.17 C ATOM 0 H THR A 7 -4.258 -7.110 7.505 1.00 7.41 H new ATOM 0 HA THR A 7 -4.986 -4.378 7.080 1.00 7.48 H new ATOM 0 HB THR A 7 -5.481 -5.163 4.956 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.752 -3.464 5.812 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.433 -6.670 4.606 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.099 -7.486 5.456 1.00 9.17 H new ATOM 0 HG23 THR A 7 -7.523 -6.926 6.365 1.00 9.17 H new ATOM 128 N LEU A 8 -7.227 -4.771 8.624 1.00 9.84 N ATOM 129 CA LEU A 8 -8.076 -4.756 9.839 1.00 14.15 C ATOM 130 C LEU A 8 -8.802 -6.152 9.989 1.00 17.37 C ATOM 131 O LEU A 8 -9.114 -6.660 11.113 1.00 17.01 O ATOM 132 CB LEU A 8 -9.128 -3.614 9.647 1.00 16.63 C ATOM 133 CG LEU A 8 -8.554 -2.263 9.623 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.234 -1.480 8.483 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.620 -1.595 10.977 1.00 18.59 C ATOM 0 H LEU A 8 -7.479 -4.018 7.984 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.483 -4.583 10.737 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.666 -3.784 8.714 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.860 -3.671 10.452 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.485 -2.299 9.412 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.826 -0.470 8.442 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.050 -1.985 7.535 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.307 -1.431 8.665 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.184 -0.598 10.912 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.660 -1.517 11.294 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.063 -2.188 11.703 1.00 18.59 H new ATOM 147 N THR A 9 -9.102 -6.845 8.856 1.00 18.33 N ATOM 148 CA THR A 9 -9.824 -8.100 8.820 1.00 19.24 C ATOM 149 C THR A 9 -8.913 -9.291 9.186 1.00 19.48 C ATOM 150 O THR A 9 -9.456 -10.353 9.349 1.00 23.14 O ATOM 151 CB THR A 9 -10.443 -8.417 7.403 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.392 -8.360 6.378 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.457 -7.334 7.067 1.00 19.70 C ATOM 0 H THR A 9 -8.830 -6.517 7.929 1.00 18.33 H new ATOM 0 HA THR A 9 -10.624 -7.978 9.550 1.00 19.24 H new ATOM 0 HB THR A 9 -10.901 -9.406 7.425 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.780 -8.559 5.500 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.896 -7.537 6.090 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.243 -7.324 7.822 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.960 -6.364 7.047 1.00 19.70 H new ATOM 161 N GLY A 10 -7.609 -9.131 9.346 1.00 19.43 N ATOM 162 CA GLY A 10 -6.675 -10.227 9.779 1.00 18.74 C ATOM 163 C GLY A 10 -5.992 -10.876 8.652 1.00 17.62 C ATOM 164 O GLY A 10 -5.038 -11.619 8.827 1.00 19.74 O ATOM 0 H GLY A 10 -7.139 -8.240 9.185 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.930 -9.815 10.460 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.236 -10.976 10.337 1.00 18.74 H new ATOM 168 N LYS A 11 -6.468 -10.564 7.468 1.00 13.56 N ATOM 169 CA LYS A 11 -5.866 -11.008 6.231 1.00 11.91 C ATOM 170 C LYS A 11 -4.423 -10.467 5.915 1.00 10.18 C ATOM 171 O LYS A 11 -4.141 -9.277 6.061 1.00 9.10 O ATOM 172 CB LYS A 11 -6.837 -10.787 5.048 1.00 13.43 C ATOM 173 CG LYS A 11 -6.397 -11.440 3.721 1.00 16.69 C ATOM 174 CD LYS A 11 -7.463 -11.396 2.612 1.00 17.92 C ATOM 175 CE LYS A 11 -7.161 -12.317 1.423 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.200 -12.231 0.371 1.00 21.93 N ATOM 0 H LYS A 11 -7.297 -9.985 7.335 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.695 -12.074 6.379 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.817 -11.178 5.322 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.955 -9.715 4.888 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.497 -10.940 3.364 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.130 -12.479 3.912 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.428 -11.673 3.038 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.556 -10.372 2.251 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.193 -12.053 0.998 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.085 -13.346 1.773 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.836 -12.645 -0.511 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.046 -12.754 0.675 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.448 -11.234 0.209 1.00 21.93 H new ATOM 190 N THR A 12 -3.540 -11.296 5.471 1.00 9.63 N ATOM 191 CA THR A 12 -2.226 -10.889 5.068 1.00 9.85 C ATOM 192 C THR A 12 -2.067 -11.324 3.662 1.00 11.66 C ATOM 193 O THR A 12 -2.352 -12.491 3.328 1.00 12.33 O ATOM 194 CB THR A 12 -1.052 -11.439 5.827 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.253 -11.174 7.220 1.00 10.91 O ATOM 196 CG2 THR A 12 0.243 -10.737 5.447 1.00 9.63 C ATOM 0 H THR A 12 -3.710 -12.297 5.374 1.00 9.63 H new ATOM 0 HA THR A 12 -2.194 -9.815 5.254 1.00 9.85 H new ATOM 0 HB THR A 12 -0.978 -12.502 5.598 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.496 -11.528 7.733 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.069 -11.163 6.017 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.430 -10.871 4.382 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.159 -9.673 5.670 1.00 9.63 H new ATOM 204 N ILE A 13 -1.693 -10.374 2.807 1.00 10.42 N ATOM 205 CA ILE A 13 -1.397 -10.591 1.441 1.00 11.84 C ATOM 206 C ILE A 13 0.048 -10.280 1.170 1.00 10.55 C ATOM 207 O ILE A 13 0.673 -9.597 1.977 1.00 11.92 O ATOM 208 CB ILE A 13 -2.342 -10.045 0.383 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.455 -8.524 0.392 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.752 -10.631 0.606 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.486 -7.933 -0.569 1.00 16.46 C ATOM 0 H ILE A 13 -1.591 -9.398 3.086 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.590 -11.656 1.309 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.925 -10.339 -0.580 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.701 -8.202 1.404 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.478 -8.104 0.152 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.432 -10.241 -0.151 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.710 -11.718 0.531 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.111 -10.349 1.596 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.484 -6.847 -0.482 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.234 -8.215 -1.591 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.476 -8.315 -0.320 1.00 16.46 H new ATOM 223 N THR A 14 0.614 -10.770 0.081 1.00 9.39 N ATOM 224 CA THR A 14 2.025 -10.503 -0.283 1.00 9.63 C ATOM 225 C THR A 14 2.088 -9.936 -1.690 1.00 11.20 C ATOM 226 O THR A 14 1.602 -10.511 -2.653 1.00 11.63 O ATOM 227 CB THR A 14 2.975 -11.784 -0.289 1.00 10.38 C ATOM 228 OG1 THR A 14 2.797 -12.351 0.986 1.00 16.30 O ATOM 229 CG2 THR A 14 4.417 -11.481 -0.432 1.00 11.66 C ATOM 0 H THR A 14 0.123 -11.365 -0.586 1.00 9.39 H new ATOM 0 HA THR A 14 2.379 -9.817 0.487 1.00 9.63 H new ATOM 0 HB THR A 14 2.712 -12.415 -1.138 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.352 -13.155 1.067 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.986 -12.410 -0.426 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.587 -10.957 -1.373 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.741 -10.852 0.397 1.00 11.66 H new ATOM 237 N LEU A 15 2.624 -8.785 -1.784 1.00 8.29 N ATOM 238 CA LEU A 15 2.827 -8.099 -3.033 1.00 9.03 C ATOM 239 C LEU A 15 4.305 -8.041 -3.395 1.00 8.59 C ATOM 240 O LEU A 15 5.193 -8.196 -2.578 1.00 7.79 O ATOM 241 CB LEU A 15 2.394 -6.639 -2.819 1.00 11.08 C ATOM 242 CG LEU A 15 0.835 -6.277 -2.976 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.414 -6.359 -4.414 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.136 -7.012 -2.032 1.00 15.27 C ATOM 0 H LEU A 15 2.952 -8.259 -0.974 1.00 8.29 H new ATOM 0 HA LEU A 15 2.271 -8.618 -3.814 1.00 9.03 H new ATOM 0 HB2 LEU A 15 2.705 -6.343 -1.817 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.952 -6.020 -3.522 1.00 11.08 H new ATOM 0 HG LEU A 15 0.755 -5.244 -2.637 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.644 -6.110 -4.498 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.000 -5.656 -5.005 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.580 -7.371 -4.784 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -1.156 -6.685 -2.233 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.061 -8.087 -2.197 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.121 -6.785 -0.997 1.00 15.27 H new ATOM 256 N GLU A 16 4.583 -7.883 -4.666 1.00 11.04 N ATOM 257 CA GLU A 16 5.925 -7.826 -5.264 1.00 11.50 C ATOM 258 C GLU A 16 6.164 -6.524 -5.833 1.00 10.13 C ATOM 259 O GLU A 16 5.379 -5.917 -6.523 1.00 9.83 O ATOM 260 CB GLU A 16 5.958 -8.917 -6.386 1.00 17.22 C ATOM 261 CG GLU A 16 7.260 -8.946 -7.245 1.00 23.33 C ATOM 262 CD GLU A 16 8.423 -8.914 -6.403 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.570 -9.827 -5.520 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.265 -8.035 -6.631 1.00 28.90 O ATOM 0 H GLU A 16 3.846 -7.783 -5.364 1.00 11.04 H new ATOM 0 HA GLU A 16 6.696 -8.004 -4.515 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.825 -9.895 -5.924 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.107 -8.759 -7.049 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.275 -9.845 -7.861 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.273 -8.094 -7.924 1.00 23.33 H new ATOM 271 N VAL A 17 7.245 -5.885 -5.331 1.00 8.99 N ATOM 272 CA VAL A 17 7.470 -4.461 -5.397 1.00 8.85 C ATOM 273 C VAL A 17 8.895 -4.173 -5.545 1.00 8.04 C ATOM 274 O VAL A 17 9.740 -5.081 -5.491 1.00 8.99 O ATOM 275 CB VAL A 17 6.905 -3.681 -4.147 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.399 -3.929 -3.988 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.549 -4.144 -2.802 1.00 10.54 C ATOM 0 H VAL A 17 7.999 -6.382 -4.857 1.00 8.99 H new ATOM 0 HA VAL A 17 6.922 -4.110 -6.272 1.00 8.85 H new ATOM 0 HB VAL A 17 7.137 -2.633 -4.337 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.030 -3.382 -3.120 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.877 -3.586 -4.882 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.218 -4.995 -3.849 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.121 -3.573 -1.978 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.350 -5.205 -2.650 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.626 -3.978 -2.838 1.00 10.54 H new ATOM 287 N GLU A 18 9.312 -2.901 -5.631 1.00 7.29 N ATOM 288 CA GLU A 18 10.687 -2.502 -5.666 1.00 7.08 C ATOM 289 C GLU A 18 10.884 -1.469 -4.563 1.00 6.45 C ATOM 290 O GLU A 18 9.857 -0.935 -4.123 1.00 5.28 O ATOM 291 CB GLU A 18 11.146 -1.852 -7.044 1.00 10.28 C ATOM 292 CG GLU A 18 11.012 -2.708 -8.341 1.00 12.65 C ATOM 293 CD GLU A 18 11.748 -4.020 -8.082 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.823 -4.068 -7.455 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.196 -5.085 -8.544 1.00 18.17 O ATOM 0 H GLU A 18 8.665 -2.114 -5.678 1.00 7.29 H new ATOM 0 HA GLU A 18 11.290 -3.400 -5.535 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.572 -0.936 -7.188 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.192 -1.561 -6.943 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.964 -2.893 -8.576 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.443 -2.185 -9.195 1.00 12.65 H new ATOM 302 N PRO A 19 12.046 -1.112 -3.989 1.00 7.24 N ATOM 303 CA PRO A 19 12.184 0.045 -3.110 1.00 7.07 C ATOM 304 C PRO A 19 11.696 1.331 -3.699 1.00 6.65 C ATOM 305 O PRO A 19 10.973 2.103 -3.107 1.00 6.37 O ATOM 306 CB PRO A 19 13.699 0.118 -2.875 1.00 7.61 C ATOM 307 CG PRO A 19 14.143 -1.339 -3.014 1.00 8.16 C ATOM 308 CD PRO A 19 13.261 -1.788 -4.159 1.00 7.49 C ATOM 0 HA PRO A 19 11.580 -0.077 -2.211 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.190 0.760 -3.606 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.935 0.519 -1.889 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.204 -1.429 -3.248 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.967 -1.914 -2.105 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.713 -1.545 -5.120 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.114 -2.868 -4.140 1.00 7.49 H new ATOM 316 N SER A 20 12.098 1.482 -4.949 1.00 6.80 N ATOM 317 CA SER A 20 11.913 2.617 -5.707 1.00 6.28 C ATOM 318 C SER A 20 10.557 2.638 -6.439 1.00 8.45 C ATOM 319 O SER A 20 10.362 3.416 -7.355 1.00 7.26 O ATOM 320 CB SER A 20 13.071 2.634 -6.768 1.00 8.57 C ATOM 321 OG SER A 20 13.099 1.414 -7.497 1.00 11.13 O ATOM 0 H SER A 20 12.589 0.745 -5.455 1.00 6.80 H new ATOM 0 HA SER A 20 11.922 3.489 -5.053 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.932 3.470 -7.453 1.00 8.57 H new ATOM 0 HB3 SER A 20 14.027 2.787 -6.268 1.00 8.57 H new ATOM 0 HG SER A 20 13.825 1.442 -8.155 1.00 11.13 H new ATOM 327 N ASP A 21 9.580 1.844 -5.944 1.00 7.50 N ATOM 328 CA ASP A 21 8.233 1.754 -6.455 1.00 7.70 C ATOM 329 C ASP A 21 7.367 2.734 -5.740 1.00 7.08 C ATOM 330 O ASP A 21 7.461 2.908 -4.534 1.00 8.11 O ATOM 331 CB ASP A 21 7.567 0.387 -6.246 1.00 11.00 C ATOM 332 CG ASP A 21 7.207 -0.234 -7.544 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.153 0.491 -8.567 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.910 -1.470 -7.625 1.00 18.03 O ATOM 0 H ASP A 21 9.737 1.231 -5.144 1.00 7.50 H new ATOM 0 HA ASP A 21 8.323 1.942 -7.525 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.243 -0.271 -5.699 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.672 0.504 -5.635 1.00 11.00 H new ATOM 339 N THR A 22 6.500 3.404 -6.521 1.00 5.37 N ATOM 340 CA THR A 22 5.561 4.372 -5.961 1.00 6.01 C ATOM 341 C THR A 22 4.424 3.646 -5.314 1.00 8.01 C ATOM 342 O THR A 22 3.980 2.585 -5.708 1.00 8.11 O ATOM 343 CB THR A 22 4.932 5.296 -6.985 1.00 8.92 C ATOM 344 OG1 THR A 22 4.375 4.709 -8.162 1.00 10.22 O ATOM 345 CG2 THR A 22 6.063 6.262 -7.348 1.00 9.65 C ATOM 0 H THR A 22 6.436 3.289 -7.532 1.00 5.37 H new ATOM 0 HA THR A 22 6.151 4.969 -5.266 1.00 6.01 H new ATOM 0 HB THR A 22 4.046 5.748 -6.538 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.003 5.413 -8.734 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.707 6.977 -8.089 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.386 6.796 -6.454 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.902 5.701 -7.759 1.00 9.65 H new ATOM 353 N ILE A 23 3.850 4.369 -4.344 1.00 8.32 N ATOM 354 CA ILE A 23 2.652 3.996 -3.545 1.00 9.92 C ATOM 355 C ILE A 23 1.414 3.831 -4.433 1.00 10.01 C ATOM 356 O ILE A 23 0.658 2.833 -4.290 1.00 8.71 O ATOM 357 CB ILE A 23 2.372 5.032 -2.429 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.629 5.247 -1.593 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.127 4.831 -1.601 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.173 3.945 -0.978 1.00 12.30 C ATOM 0 H ILE A 23 4.220 5.280 -4.073 1.00 8.32 H new ATOM 0 HA ILE A 23 2.869 3.036 -3.077 1.00 9.92 H new ATOM 0 HB ILE A 23 2.121 5.954 -2.954 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.401 5.698 -2.217 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.411 5.956 -0.794 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.052 5.625 -0.858 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.251 4.857 -2.249 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.177 3.866 -1.097 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.068 4.164 -0.395 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.416 3.505 -0.329 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.421 3.243 -1.774 1.00 12.30 H new ATOM 372 N GLU A 24 1.371 4.634 -5.540 1.00 9.54 N ATOM 373 CA GLU A 24 0.344 4.415 -6.532 1.00 11.81 C ATOM 374 C GLU A 24 0.414 3.057 -7.271 1.00 11.14 C ATOM 375 O GLU A 24 -0.588 2.416 -7.463 1.00 10.62 O ATOM 376 CB GLU A 24 0.355 5.639 -7.538 1.00 19.24 C ATOM 377 CG GLU A 24 -0.368 5.332 -8.865 1.00 27.76 C ATOM 378 CD GLU A 24 -0.204 6.576 -9.843 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.878 6.769 -10.414 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.188 7.302 -10.057 1.00 36.51 O ATOM 0 H GLU A 24 2.017 5.398 -5.737 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.607 4.357 -6.002 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.119 6.498 -7.062 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.387 5.920 -7.749 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.050 4.435 -9.323 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.424 5.134 -8.681 1.00 27.76 H new ATOM 387 N ASN A 25 1.618 2.601 -7.604 1.00 9.43 N ATOM 388 CA ASN A 25 1.909 1.319 -8.171 1.00 10.96 C ATOM 389 C ASN A 25 1.431 0.211 -7.301 1.00 9.68 C ATOM 390 O ASN A 25 0.973 -0.839 -7.736 1.00 9.33 O ATOM 391 CB ASN A 25 3.411 1.166 -8.500 1.00 16.78 C ATOM 392 CG ASN A 25 3.578 0.105 -9.600 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.688 0.009 -10.447 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.677 -0.665 -9.710 1.00 24.70 N ATOM 0 H ASN A 25 2.458 3.164 -7.471 1.00 9.43 H new ATOM 0 HA ASN A 25 1.361 1.256 -9.111 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.823 2.119 -8.831 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.964 0.873 -7.607 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.766 -1.319 -10.488 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.421 -0.595 -9.015 1.00 24.70 H new ATOM 401 N VAL A 26 1.599 0.367 -5.967 1.00 6.52 N ATOM 402 CA VAL A 26 1.191 -0.688 -5.052 1.00 5.53 C ATOM 403 C VAL A 26 -0.374 -0.817 -5.011 1.00 4.42 C ATOM 404 O VAL A 26 -0.940 -1.911 -5.052 1.00 3.40 O ATOM 405 CB VAL A 26 1.729 -0.457 -3.660 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.230 -1.536 -2.682 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.281 -0.388 -3.599 1.00 8.12 C ATOM 0 H VAL A 26 2.003 1.192 -5.524 1.00 6.52 H new ATOM 0 HA VAL A 26 1.613 -1.621 -5.426 1.00 5.53 H new ATOM 0 HB VAL A 26 1.346 0.519 -3.362 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.635 -1.342 -1.689 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.141 -1.514 -2.641 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.561 -2.517 -3.023 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.598 -0.220 -2.570 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.701 -1.327 -3.960 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.634 0.432 -4.225 1.00 8.12 H new ATOM 417 N LYS A 27 -1.112 0.335 -4.997 1.00 2.64 N ATOM 418 CA LYS A 27 -2.517 0.331 -5.027 1.00 4.14 C ATOM 419 C LYS A 27 -3.117 -0.228 -6.347 1.00 5.58 C ATOM 420 O LYS A 27 -4.171 -0.856 -6.277 1.00 4.11 O ATOM 421 CB LYS A 27 -3.143 1.697 -4.659 1.00 3.97 C ATOM 422 CG LYS A 27 -2.764 2.159 -3.254 1.00 7.45 C ATOM 423 CD LYS A 27 -3.300 3.513 -2.941 1.00 9.02 C ATOM 424 CE LYS A 27 -2.966 4.589 -4.003 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.474 5.845 -3.421 1.00 15.47 N ATOM 0 H LYS A 27 -0.700 1.268 -4.964 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.796 -0.370 -4.240 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.822 2.446 -5.383 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.228 1.627 -4.734 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.142 1.443 -2.524 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.678 2.169 -3.158 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.383 3.447 -2.835 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.904 3.834 -1.978 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.894 4.643 -4.191 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.446 4.369 -4.957 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.837 6.627 -3.674 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.426 6.040 -3.793 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.518 5.755 -2.386 1.00 15.47 H new ATOM 439 N ALA A 28 -2.439 -0.105 -7.477 1.00 6.61 N ATOM 440 CA ALA A 28 -2.777 -0.805 -8.677 1.00 7.74 C ATOM 441 C ALA A 28 -2.630 -2.332 -8.507 1.00 9.17 C ATOM 442 O ALA A 28 -3.480 -3.068 -8.981 1.00 11.45 O ATOM 443 CB ALA A 28 -1.900 -0.433 -9.884 1.00 7.68 C ATOM 0 H ALA A 28 -1.624 0.500 -7.573 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.809 -0.510 -8.865 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.218 -1.006 -10.755 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.001 0.632 -10.093 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.858 -0.661 -9.661 1.00 7.68 H new ATOM 449 N LYS A 29 -1.512 -2.805 -7.863 1.00 8.96 N ATOM 450 CA LYS A 29 -1.374 -4.214 -7.629 1.00 7.90 C ATOM 451 C LYS A 29 -2.367 -4.795 -6.679 1.00 6.92 C ATOM 452 O LYS A 29 -2.852 -5.917 -6.769 1.00 6.87 O ATOM 453 CB LYS A 29 0.065 -4.445 -7.011 1.00 10.28 C ATOM 454 CG LYS A 29 1.223 -4.185 -7.911 1.00 14.94 C ATOM 455 CD LYS A 29 2.629 -4.069 -7.214 1.00 19.69 C ATOM 456 CE LYS A 29 3.789 -3.540 -8.017 1.00 22.63 C ATOM 457 NZ LYS A 29 4.123 -4.501 -9.088 1.00 24.98 N ATOM 0 H LYS A 29 -0.743 -2.227 -7.523 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.537 -4.709 -8.586 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.166 -3.808 -6.132 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.126 -5.477 -6.665 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.271 -4.986 -8.649 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.033 -3.260 -8.456 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.513 -3.430 -6.339 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.902 -5.060 -6.851 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.535 -2.572 -8.448 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.653 -3.385 -7.370 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.737 -4.040 -9.789 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.618 -5.319 -8.679 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.249 -4.822 -9.551 1.00 24.98 H new ATOM 471 N ILE A 30 -2.706 -4.006 -5.598 1.00 4.57 N ATOM 472 CA ILE A 30 -3.722 -4.341 -4.658 1.00 5.58 C ATOM 473 C ILE A 30 -5.085 -4.420 -5.261 1.00 7.26 C ATOM 474 O ILE A 30 -5.858 -5.366 -5.066 1.00 9.46 O ATOM 475 CB ILE A 30 -3.760 -3.388 -3.416 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.418 -3.637 -2.615 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.994 -3.461 -2.455 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.292 -2.781 -1.296 1.00 2.00 C ATOM 0 H ILE A 30 -2.246 -3.118 -5.396 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.440 -5.337 -4.317 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.864 -2.381 -3.821 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.351 -4.694 -2.358 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.572 -3.412 -3.264 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.869 -2.740 -1.647 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.902 -3.229 -3.011 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.071 -4.465 -2.037 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.346 -3.008 -0.804 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.326 -1.721 -1.546 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.117 -3.022 -0.625 1.00 2.00 H new ATOM 490 N GLN A 31 -5.338 -3.506 -6.196 1.00 7.06 N ATOM 491 CA GLN A 31 -6.505 -3.551 -7.131 1.00 8.67 C ATOM 492 C GLN A 31 -6.625 -4.849 -7.901 1.00 10.90 C ATOM 493 O GLN A 31 -7.714 -5.430 -8.068 1.00 9.63 O ATOM 494 CB GLN A 31 -6.570 -2.326 -8.121 1.00 9.12 C ATOM 495 CG GLN A 31 -7.673 -2.175 -9.216 1.00 10.76 C ATOM 496 CD GLN A 31 -7.407 -0.919 -10.070 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.270 -0.519 -10.283 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.482 -0.270 -10.515 1.00 14.76 N ATOM 0 H GLN A 31 -4.740 -2.693 -6.343 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.365 -3.486 -6.464 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.624 -1.430 -7.502 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.612 -2.297 -8.641 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.688 -3.060 -9.852 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.654 -2.104 -8.747 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.415 -0.633 -10.318 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.372 0.590 -11.052 1.00 14.76 H new ATOM 507 N ASP A 32 -5.466 -5.297 -8.407 1.00 10.93 N ATOM 508 CA ASP A 32 -5.238 -6.596 -9.101 1.00 14.01 C ATOM 509 C ASP A 32 -5.561 -7.819 -8.220 1.00 14.04 C ATOM 510 O ASP A 32 -6.346 -8.689 -8.527 1.00 13.39 O ATOM 511 CB ASP A 32 -3.777 -6.647 -9.654 1.00 18.01 C ATOM 512 CG ASP A 32 -3.477 -7.679 -10.694 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.254 -7.695 -11.680 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.485 -8.385 -10.526 1.00 25.17 O ATOM 0 H ASP A 32 -4.612 -4.743 -8.346 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.937 -6.652 -9.936 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.539 -5.668 -10.070 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.103 -6.808 -8.813 1.00 18.01 H new ATOM 519 N LYS A 33 -5.018 -7.727 -6.976 1.00 14.22 N ATOM 520 CA LYS A 33 -5.209 -8.698 -5.995 1.00 14.00 C ATOM 521 C LYS A 33 -6.601 -8.948 -5.462 1.00 12.37 C ATOM 522 O LYS A 33 -7.186 -10.053 -5.543 1.00 12.17 O ATOM 523 CB LYS A 33 -4.302 -8.504 -4.733 1.00 18.62 C ATOM 524 CG LYS A 33 -2.790 -8.754 -5.045 1.00 24.00 C ATOM 525 CD LYS A 33 -2.371 -10.219 -4.986 1.00 27.61 C ATOM 526 CE LYS A 33 -0.871 -10.377 -5.019 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.418 -11.685 -4.543 1.00 30.06 N ATOM 0 H LYS A 33 -4.436 -6.945 -6.675 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.938 -9.566 -6.597 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.429 -7.492 -4.349 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.626 -9.186 -3.947 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.567 -8.364 -6.038 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.186 -8.187 -4.337 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.764 -10.673 -4.076 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.811 -10.757 -5.826 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.519 -10.227 -6.040 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.417 -9.598 -4.407 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.331 -11.556 -3.833 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.217 -12.194 -4.114 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.046 -12.236 -5.343 1.00 30.06 H new ATOM 541 N GLU A 34 -7.128 -7.848 -4.898 1.00 10.11 N ATOM 542 CA GLU A 34 -8.381 -7.961 -4.150 1.00 10.07 C ATOM 543 C GLU A 34 -9.601 -7.329 -4.790 1.00 9.32 C ATOM 544 O GLU A 34 -10.725 -7.337 -4.232 1.00 11.61 O ATOM 545 CB GLU A 34 -8.085 -7.322 -2.756 1.00 14.77 C ATOM 546 CG GLU A 34 -7.099 -8.170 -1.942 1.00 18.75 C ATOM 547 CD GLU A 34 -7.446 -9.538 -1.416 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.450 -9.741 -0.711 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.709 -10.535 -1.657 1.00 21.95 O ATOM 0 H GLU A 34 -6.725 -6.912 -4.943 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.661 -9.013 -4.103 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.677 -6.321 -2.894 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.016 -7.213 -2.200 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.209 -8.291 -2.559 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.810 -7.569 -1.080 1.00 18.75 H new ATOM 556 N GLY A 35 -9.425 -6.717 -6.036 1.00 7.22 N ATOM 557 CA GLY A 35 -10.462 -6.164 -6.859 1.00 6.29 C ATOM 558 C GLY A 35 -10.906 -4.733 -6.534 1.00 6.93 C ATOM 559 O GLY A 35 -11.844 -4.144 -7.074 1.00 7.41 O ATOM 0 H GLY A 35 -8.502 -6.620 -6.459 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.124 -6.189 -7.895 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.334 -6.815 -6.792 1.00 6.29 H new ATOM 563 N ILE A 36 -10.204 -4.113 -5.499 1.00 5.86 N ATOM 564 CA ILE A 36 -10.568 -2.869 -4.886 1.00 6.07 C ATOM 565 C ILE A 36 -10.138 -1.664 -5.687 1.00 6.36 C ATOM 566 O ILE A 36 -8.930 -1.549 -5.922 1.00 6.18 O ATOM 567 CB ILE A 36 -9.892 -2.694 -3.453 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.871 -4.006 -2.592 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.538 -1.530 -2.634 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.357 -3.919 -1.105 1.00 9.49 C ATOM 0 H ILE A 36 -9.358 -4.518 -5.098 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.655 -2.915 -4.819 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.855 -2.441 -3.672 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.885 -4.405 -2.570 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.253 -4.736 -3.115 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.045 -1.449 -1.665 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.422 -0.593 -3.179 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.598 -1.735 -2.485 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.404 -4.906 -0.645 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.327 -3.563 -1.096 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.984 -3.227 -0.543 1.00 9.49 H new ATOM 582 N PRO A 37 -11.001 -0.741 -6.053 1.00 8.65 N ATOM 583 CA PRO A 37 -10.665 0.572 -6.695 1.00 9.18 C ATOM 584 C PRO A 37 -9.591 1.392 -5.964 1.00 9.85 C ATOM 585 O PRO A 37 -9.764 1.529 -4.728 1.00 8.51 O ATOM 586 CB PRO A 37 -12.025 1.303 -6.756 1.00 11.42 C ATOM 587 CG PRO A 37 -13.123 0.186 -6.669 1.00 9.27 C ATOM 588 CD PRO A 37 -12.464 -0.838 -5.822 1.00 8.33 C ATOM 0 HA PRO A 37 -10.207 0.423 -7.673 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.124 2.012 -5.934 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.120 1.872 -7.681 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -14.044 0.555 -6.218 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.384 -0.206 -7.652 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.697 -0.672 -4.770 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.826 -1.834 -6.075 1.00 8.33 H new ATOM 596 N PRO A 38 -8.553 1.910 -6.510 1.00 8.71 N ATOM 597 CA PRO A 38 -7.578 2.742 -5.766 1.00 9.08 C ATOM 598 C PRO A 38 -8.152 3.974 -5.059 1.00 9.28 C ATOM 599 O PRO A 38 -7.506 4.370 -4.084 1.00 6.50 O ATOM 600 CB PRO A 38 -6.632 3.297 -6.793 1.00 10.31 C ATOM 601 CG PRO A 38 -6.551 1.964 -7.632 1.00 10.81 C ATOM 602 CD PRO A 38 -8.004 1.473 -7.751 1.00 12.00 C ATOM 0 HA PRO A 38 -7.152 2.094 -5.000 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -7.036 4.142 -7.350 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.674 3.615 -6.381 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.114 2.143 -8.614 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.925 1.223 -7.135 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.518 1.914 -8.605 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.063 0.391 -7.868 1.00 12.00 H new ATOM 610 N ASP A 39 -9.229 4.617 -5.525 1.00 11.20 N ATOM 611 CA ASP A 39 -9.927 5.704 -4.860 1.00 14.96 C ATOM 612 C ASP A 39 -10.580 5.227 -3.568 1.00 13.99 C ATOM 613 O ASP A 39 -11.006 6.070 -2.762 1.00 13.75 O ATOM 614 CB ASP A 39 -11.008 6.459 -5.683 1.00 24.16 C ATOM 615 CG ASP A 39 -10.375 7.295 -6.851 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.778 8.419 -6.565 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.564 6.827 -7.988 1.00 35.55 O ATOM 0 H ASP A 39 -9.652 4.375 -6.421 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.125 6.421 -4.686 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.719 5.742 -6.093 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.569 7.122 -5.024 1.00 24.16 H new ATOM 622 N GLN A 40 -10.670 3.885 -3.346 1.00 11.60 N ATOM 623 CA GLN A 40 -11.358 3.286 -2.192 1.00 10.76 C ATOM 624 C GLN A 40 -10.274 2.668 -1.292 1.00 8.01 C ATOM 625 O GLN A 40 -10.591 1.930 -0.362 1.00 8.96 O ATOM 626 CB GLN A 40 -12.422 2.199 -2.677 1.00 11.14 C ATOM 627 CG GLN A 40 -13.598 2.814 -3.474 1.00 14.85 C ATOM 628 CD GLN A 40 -14.668 1.802 -3.859 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.737 0.699 -3.305 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.467 2.199 -4.900 1.00 18.16 N ATOM 0 H GLN A 40 -10.260 3.194 -3.974 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.919 4.035 -1.634 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.918 1.458 -3.298 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.816 1.672 -1.808 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -14.055 3.605 -2.879 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.208 3.280 -4.379 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.351 3.127 -5.307 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.178 1.566 -5.268 1.00 18.16 H new ATOM 639 N GLN A 41 -8.957 2.890 -1.585 1.00 6.52 N ATOM 640 CA GLN A 41 -7.915 2.273 -0.783 1.00 3.87 C ATOM 641 C GLN A 41 -7.267 3.391 -0.016 1.00 4.79 C ATOM 642 O GLN A 41 -7.295 4.582 -0.374 1.00 6.34 O ATOM 643 CB GLN A 41 -6.804 1.538 -1.605 1.00 4.20 C ATOM 644 CG GLN A 41 -7.360 0.328 -2.420 1.00 3.20 C ATOM 645 CD GLN A 41 -6.216 -0.240 -3.357 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.059 -0.326 -2.912 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.591 -0.718 -4.565 1.00 7.13 N ATOM 0 H GLN A 41 -8.624 3.476 -2.350 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.379 1.507 -0.162 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.334 2.246 -2.288 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -6.027 1.187 -0.926 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.712 -0.451 -1.743 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.215 0.640 -3.019 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.557 -0.617 -4.876 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.908 -1.179 -5.165 1.00 7.13 H new ATOM 656 N ARG A 42 -6.588 3.101 1.071 1.00 5.73 N ATOM 657 CA ARG A 42 -5.675 3.971 1.793 1.00 6.97 C ATOM 658 C ARG A 42 -4.533 3.069 2.184 1.00 7.15 C ATOM 659 O ARG A 42 -4.664 1.872 2.146 1.00 7.33 O ATOM 660 CB ARG A 42 -6.176 4.640 3.097 1.00 13.23 C ATOM 661 CG ARG A 42 -7.048 5.840 2.847 1.00 21.27 C ATOM 662 CD ARG A 42 -7.139 6.807 4.045 1.00 26.14 C ATOM 663 NE ARG A 42 -7.896 8.031 3.577 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.195 8.215 3.786 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.972 7.296 4.324 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.688 9.387 3.446 1.00 36.39 N ATOM 0 H ARG A 42 -6.662 2.183 1.509 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.462 4.810 1.130 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.733 3.909 3.682 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.317 4.941 3.697 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.664 6.382 1.983 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.051 5.501 2.590 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.652 6.334 4.882 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.144 7.081 4.395 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.381 8.754 3.074 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.581 6.395 4.600 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.964 7.486 4.464 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.079 10.099 3.044 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.679 9.583 3.584 1.00 36.39 H new ATOM 680 N LEU A 43 -3.308 3.581 2.494 1.00 4.65 N ATOM 681 CA LEU A 43 -2.197 2.822 2.838 1.00 3.51 C ATOM 682 C LEU A 43 -1.422 3.506 3.990 1.00 5.56 C ATOM 683 O LEU A 43 -1.389 4.717 4.150 1.00 4.19 O ATOM 684 CB LEU A 43 -1.250 2.727 1.619 1.00 3.74 C ATOM 685 CG LEU A 43 -1.464 1.518 0.616 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.401 1.527 -0.483 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.428 0.100 1.198 1.00 6.41 C ATOM 0 H LEU A 43 -3.120 4.583 2.494 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.531 1.832 3.149 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.338 3.654 1.052 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.227 2.678 1.991 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.480 1.704 0.267 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.569 0.688 -1.159 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.463 2.461 -1.042 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.588 1.438 -0.033 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.588 -0.625 0.400 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.458 -0.079 1.661 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.212 -0.006 1.947 1.00 6.41 H new ATOM 699 N ILE A 44 -0.891 2.658 4.862 1.00 4.58 N ATOM 700 CA ILE A 44 -0.341 3.054 6.147 1.00 5.55 C ATOM 701 C ILE A 44 0.941 2.299 6.446 1.00 5.46 C ATOM 702 O ILE A 44 1.013 1.096 6.229 1.00 6.04 O ATOM 703 CB ILE A 44 -1.401 2.807 7.285 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.780 3.413 7.006 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.899 3.252 8.636 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.014 4.977 7.086 1.00 13.90 C ATOM 0 H ILE A 44 -0.831 1.655 4.689 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.104 4.117 6.107 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.536 1.725 7.297 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.071 3.097 6.004 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.479 2.949 7.702 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.664 3.062 9.389 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.005 2.698 8.889 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.675 4.318 8.608 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.055 5.201 6.855 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.781 5.329 8.091 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.367 5.479 6.367 1.00 13.90 H new ATOM 718 N PHE A 45 1.970 3.040 7.016 1.00 6.75 N ATOM 719 CA PHE A 45 3.051 2.389 7.714 1.00 4.70 C ATOM 720 C PHE A 45 3.581 3.429 8.721 1.00 6.34 C ATOM 721 O PHE A 45 3.706 4.620 8.383 1.00 5.45 O ATOM 722 CB PHE A 45 3.990 1.636 6.728 1.00 5.51 C ATOM 723 CG PHE A 45 5.309 1.336 7.412 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.376 0.265 8.354 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.439 2.052 7.130 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.567 -0.052 9.021 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.658 1.635 7.631 1.00 6.64 C ATOM 728 CZ PHE A 45 7.732 0.589 8.599 1.00 6.84 C ATOM 0 H PHE A 45 2.033 4.058 6.984 1.00 6.75 H new ATOM 0 HA PHE A 45 2.787 1.532 8.334 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.520 0.709 6.399 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.160 2.241 5.838 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.488 -0.315 8.557 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.380 2.940 6.518 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.582 -0.766 9.831 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.566 2.107 7.285 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.689 0.294 9.004 1.00 6.84 H new ATOM 738 N ALA A 46 3.810 3.002 9.980 1.00 6.53 N ATOM 739 CA ALA A 46 4.500 3.844 10.987 1.00 7.15 C ATOM 740 C ALA A 46 3.643 5.089 11.244 1.00 9.00 C ATOM 741 O ALA A 46 4.112 6.204 11.423 1.00 11.15 O ATOM 742 CB ALA A 46 5.902 4.310 10.491 1.00 8.99 C ATOM 0 H ALA A 46 3.530 2.084 10.325 1.00 6.53 H new ATOM 0 HA ALA A 46 4.636 3.252 11.892 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.374 4.924 11.258 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.525 3.438 10.290 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.789 4.894 9.577 1.00 8.99 H new ATOM 748 N GLY A 47 2.302 4.855 11.319 1.00 9.35 N ATOM 749 CA GLY A 47 1.231 5.777 11.697 1.00 11.68 C ATOM 750 C GLY A 47 0.874 6.786 10.606 1.00 11.14 C ATOM 751 O GLY A 47 0.100 7.730 10.872 1.00 13.93 O ATOM 0 H GLY A 47 1.928 3.933 11.094 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.341 5.201 11.952 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.529 6.317 12.595 1.00 11.68 H new ATOM 755 N LYS A 48 1.488 6.764 9.427 1.00 10.47 N ATOM 756 CA LYS A 48 1.401 7.830 8.439 1.00 8.82 C ATOM 757 C LYS A 48 0.750 7.264 7.220 1.00 7.68 C ATOM 758 O LYS A 48 0.903 6.094 6.839 1.00 6.47 O ATOM 759 CB LYS A 48 2.842 8.231 7.998 1.00 9.74 C ATOM 760 CG LYS A 48 3.821 8.542 9.094 1.00 14.14 C ATOM 761 CD LYS A 48 5.011 9.235 8.453 1.00 16.32 C ATOM 762 CE LYS A 48 6.168 9.258 9.521 1.00 20.04 C ATOM 763 NZ LYS A 48 7.376 9.847 8.912 1.00 23.92 N ATOM 0 H LYS A 48 2.074 5.985 9.126 1.00 10.47 H new ATOM 0 HA LYS A 48 0.857 8.678 8.856 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.252 7.420 7.396 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.769 9.104 7.349 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.363 9.183 9.848 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.135 7.629 9.600 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.327 8.704 7.555 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.748 10.248 8.149 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.864 9.839 10.392 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.378 8.247 9.870 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.144 9.865 9.613 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.667 9.274 8.094 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.169 10.817 8.600 1.00 23.92 H new ATOM 777 N GLN A 49 -0.042 8.147 6.563 1.00 8.89 N ATOM 778 CA GLN A 49 -0.799 7.926 5.369 1.00 7.18 C ATOM 779 C GLN A 49 0.129 8.029 4.201 1.00 8.23 C ATOM 780 O GLN A 49 0.702 9.102 3.958 1.00 9.70 O ATOM 781 CB GLN A 49 -1.924 8.994 5.393 1.00 11.67 C ATOM 782 CG GLN A 49 -2.910 8.943 4.196 1.00 15.82 C ATOM 783 CD GLN A 49 -4.074 9.919 4.521 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.976 9.520 5.244 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.074 11.168 4.016 1.00 20.67 N ATOM 0 H GLN A 49 -0.157 9.101 6.907 1.00 8.89 H new ATOM 0 HA GLN A 49 -1.258 6.940 5.295 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.492 8.879 6.316 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.464 9.982 5.422 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.410 9.234 3.272 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.286 7.930 4.049 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.309 11.475 3.415 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.839 11.806 4.234 1.00 20.67 H new ATOM 794 N LEU A 50 0.266 6.935 3.419 1.00 6.51 N ATOM 795 CA LEU A 50 1.198 6.922 2.306 1.00 7.41 C ATOM 796 C LEU A 50 0.716 7.609 1.033 1.00 8.27 C ATOM 797 O LEU A 50 -0.419 7.430 0.639 1.00 8.34 O ATOM 798 CB LEU A 50 1.852 5.541 2.064 1.00 7.13 C ATOM 799 CG LEU A 50 2.090 4.679 3.307 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.805 3.364 2.895 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.048 5.353 4.269 1.00 9.11 C ATOM 0 H LEU A 50 -0.256 6.068 3.548 1.00 6.51 H new ATOM 0 HA LEU A 50 2.004 7.574 2.644 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.222 4.980 1.373 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.809 5.698 1.567 1.00 7.13 H new ATOM 0 HG LEU A 50 1.116 4.512 3.767 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.975 2.750 3.779 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.182 2.817 2.188 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.761 3.601 2.428 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.196 4.716 5.141 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.005 5.518 3.774 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.633 6.310 4.585 1.00 9.11 H new ATOM 813 N GLU A 51 1.609 8.420 0.409 1.00 9.43 N ATOM 814 CA GLU A 51 1.189 9.354 -0.687 1.00 11.90 C ATOM 815 C GLU A 51 1.759 8.924 -1.997 1.00 11.49 C ATOM 816 O GLU A 51 2.929 8.479 -2.105 1.00 9.88 O ATOM 817 CB GLU A 51 1.497 10.814 -0.410 1.00 16.56 C ATOM 818 CG GLU A 51 0.970 11.318 0.946 1.00 26.06 C ATOM 819 CD GLU A 51 1.106 12.850 0.930 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.186 13.421 1.222 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.067 13.523 0.571 1.00 33.44 O ATOM 0 H GLU A 51 2.603 8.453 0.634 1.00 9.43 H new ATOM 0 HA GLU A 51 0.102 9.290 -0.731 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.577 10.960 -0.446 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.066 11.423 -1.205 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.069 11.023 1.091 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.542 10.887 1.768 1.00 26.06 H new ATOM 828 N ASP A 52 0.863 9.014 -3.070 1.00 12.71 N ATOM 829 CA ASP A 52 0.811 8.408 -4.394 1.00 16.56 C ATOM 830 C ASP A 52 2.107 8.400 -5.196 1.00 15.83 C ATOM 831 O ASP A 52 2.594 7.333 -5.625 1.00 17.21 O ATOM 832 CB ASP A 52 -0.286 9.009 -5.329 1.00 21.05 C ATOM 833 CG ASP A 52 -1.624 9.030 -4.520 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.330 7.983 -4.613 1.00 28.37 O ATOM 835 OD2 ASP A 52 -1.979 10.055 -3.840 1.00 25.82 O ATOM 0 H ASP A 52 0.051 9.621 -2.958 1.00 12.71 H new ATOM 0 HA ASP A 52 0.574 7.381 -4.115 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.012 10.015 -5.646 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.392 8.409 -6.232 1.00 21.05 H new ATOM 840 N GLY A 53 2.737 9.624 -5.333 1.00 15.00 N ATOM 841 CA GLY A 53 3.968 9.775 -6.058 1.00 11.77 C ATOM 842 C GLY A 53 5.278 9.620 -5.323 1.00 11.10 C ATOM 843 O GLY A 53 6.311 9.846 -5.973 1.00 11.25 O ATOM 0 H GLY A 53 2.378 10.492 -4.935 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.961 9.050 -6.872 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.962 10.766 -6.513 1.00 11.77 H new ATOM 847 N ARG A 54 5.189 9.348 -4.012 1.00 8.53 N ATOM 848 CA ARG A 54 6.272 9.018 -3.146 1.00 9.05 C ATOM 849 C ARG A 54 6.574 7.522 -3.259 1.00 8.96 C ATOM 850 O ARG A 54 5.805 6.840 -3.905 1.00 11.60 O ATOM 851 CB ARG A 54 6.105 9.471 -1.718 1.00 7.97 C ATOM 852 CG ARG A 54 5.781 10.922 -1.572 1.00 9.62 C ATOM 853 CD ARG A 54 6.991 11.861 -1.786 1.00 12.20 C ATOM 854 NE ARG A 54 6.491 13.227 -1.436 1.00 18.23 N ATOM 855 CZ ARG A 54 7.276 14.282 -1.431 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.586 14.248 -1.701 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.794 15.501 -1.250 1.00 23.38 N ATOM 0 H ARG A 54 4.294 9.360 -3.523 1.00 8.53 H new ATOM 0 HA ARG A 54 7.135 9.589 -3.487 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.313 8.884 -1.252 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.023 9.258 -1.171 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.001 11.183 -2.287 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.372 11.094 -0.576 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.830 11.574 -1.152 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.343 11.822 -2.817 1.00 12.20 H new ATOM 0 HE ARG A 54 5.507 13.344 -1.193 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.037 13.362 -1.930 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.134 15.108 -1.678 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.793 15.638 -1.110 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.424 16.304 -1.250 1.00 23.38 H new ATOM 871 N THR A 55 7.724 7.019 -2.832 1.00 9.05 N ATOM 872 CA THR A 55 8.186 5.633 -2.988 1.00 9.03 C ATOM 873 C THR A 55 8.133 4.908 -1.745 1.00 8.15 C ATOM 874 O THR A 55 8.022 5.463 -0.630 1.00 5.91 O ATOM 875 CB THR A 55 9.553 5.346 -3.637 1.00 11.15 C ATOM 876 OG1 THR A 55 10.601 6.065 -3.068 1.00 11.95 O ATOM 877 CG2 THR A 55 9.589 5.872 -5.131 1.00 11.71 C ATOM 0 H THR A 55 8.405 7.596 -2.337 1.00 9.05 H new ATOM 0 HA THR A 55 7.462 5.291 -3.728 1.00 9.03 H new ATOM 0 HB THR A 55 9.670 4.269 -3.519 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.248 6.869 -2.633 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.564 5.658 -5.569 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.813 5.372 -5.711 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.414 6.948 -5.142 1.00 11.71 H new ATOM 885 N LEU A 56 8.200 3.547 -1.807 1.00 6.91 N ATOM 886 CA LEU A 56 8.301 2.699 -0.645 1.00 8.29 C ATOM 887 C LEU A 56 9.477 3.019 0.257 1.00 8.05 C ATOM 888 O LEU A 56 9.378 2.841 1.433 1.00 10.17 O ATOM 889 CB LEU A 56 8.292 1.215 -1.106 1.00 6.60 C ATOM 890 CG LEU A 56 6.938 0.775 -1.694 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.030 -0.695 -2.207 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.951 0.871 -0.519 1.00 8.64 C ATOM 0 H LEU A 56 8.183 3.031 -2.686 1.00 6.91 H new ATOM 0 HA LEU A 56 7.433 2.892 -0.015 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.071 1.068 -1.854 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.539 0.576 -0.258 1.00 6.60 H new ATOM 0 HG LEU A 56 6.631 1.390 -2.540 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.068 -0.997 -2.621 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.795 -0.763 -2.980 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.291 -1.354 -1.379 1.00 9.85 H new ATOM 0 HD21 LEU A 56 4.957 0.573 -0.853 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.277 0.210 0.285 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.919 1.898 -0.154 1.00 8.64 H new ATOM 904 N SER A 57 10.619 3.474 -0.270 1.00 8.92 N ATOM 905 CA SER A 57 11.815 3.751 0.488 1.00 9.00 C ATOM 906 C SER A 57 11.873 5.176 1.048 1.00 9.44 C ATOM 907 O SER A 57 12.651 5.496 1.927 1.00 10.91 O ATOM 908 CB SER A 57 13.111 3.437 -0.307 1.00 10.32 C ATOM 909 OG SER A 57 13.049 4.096 -1.585 1.00 13.59 O ATOM 0 H SER A 57 10.726 3.661 -1.267 1.00 8.92 H new ATOM 0 HA SER A 57 11.760 3.072 1.339 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.985 3.776 0.249 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.217 2.361 -0.443 1.00 10.32 H new ATOM 0 HG SER A 57 12.497 3.568 -2.199 1.00 13.59 H new ATOM 915 N ASP A 58 11.008 6.098 0.582 1.00 9.11 N ATOM 916 CA ASP A 58 10.806 7.345 1.351 1.00 7.91 C ATOM 917 C ASP A 58 10.057 7.129 2.592 1.00 9.12 C ATOM 918 O ASP A 58 10.002 8.072 3.400 1.00 8.61 O ATOM 919 CB ASP A 58 9.896 8.308 0.557 1.00 8.41 C ATOM 920 CG ASP A 58 10.526 8.617 -0.759 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.714 8.983 -0.794 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.890 8.431 -1.840 1.00 11.70 O ATOM 0 H ASP A 58 10.463 6.015 -0.276 1.00 9.11 H new ATOM 0 HA ASP A 58 11.808 7.727 1.546 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.915 7.857 0.406 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.740 9.227 1.122 1.00 8.41 H new ATOM 927 N TYR A 59 9.503 5.953 2.817 1.00 7.97 N ATOM 928 CA TYR A 59 8.798 5.626 4.021 1.00 8.45 C ATOM 929 C TYR A 59 9.493 4.599 4.926 1.00 10.98 C ATOM 930 O TYR A 59 8.902 4.026 5.832 1.00 12.95 O ATOM 931 CB TYR A 59 7.392 5.179 3.661 1.00 7.94 C ATOM 932 CG TYR A 59 6.549 6.265 3.070 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.172 7.369 3.852 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.902 6.186 1.778 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.409 8.436 3.346 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.169 7.219 1.214 1.00 6.52 C ATOM 937 CZ TYR A 59 4.949 8.392 1.972 1.00 6.76 C ATOM 938 OH TYR A 59 4.290 9.496 1.408 1.00 7.63 O ATOM 0 H TYR A 59 9.537 5.186 2.145 1.00 7.97 H new ATOM 0 HA TYR A 59 8.775 6.534 4.623 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.453 4.352 2.953 1.00 7.94 H new ATOM 0 HB3 TYR A 59 6.901 4.797 4.556 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.481 7.400 4.886 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.996 5.267 1.219 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.168 9.280 3.975 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.773 7.129 0.213 1.00 6.52 H new ATOM 0 HH TYR A 59 4.615 10.320 1.827 1.00 7.63 H new ATOM 948 N ASN A 60 10.744 4.350 4.628 1.00 12.38 N ATOM 949 CA ASN A 60 11.513 3.280 5.184 1.00 13.94 C ATOM 950 C ASN A 60 10.922 1.875 5.040 1.00 14.16 C ATOM 951 O ASN A 60 11.301 1.004 5.828 1.00 14.26 O ATOM 952 CB ASN A 60 11.940 3.532 6.620 1.00 19.23 C ATOM 953 CG ASN A 60 12.638 4.843 6.852 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.740 5.707 5.946 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.123 4.966 8.086 1.00 24.09 N ATOM 0 H ASN A 60 11.271 4.915 3.962 1.00 12.38 H new ATOM 0 HA ASN A 60 12.398 3.285 4.547 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.058 3.489 7.259 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.601 2.724 6.934 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.623 5.813 8.355 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.995 4.213 8.762 1.00 24.09 H new ATOM 962 N ILE A 61 10.101 1.581 3.951 1.00 11.08 N ATOM 963 CA ILE A 61 9.542 0.218 3.699 1.00 11.78 C ATOM 964 C ILE A 61 10.601 -0.500 2.891 1.00 13.74 C ATOM 965 O ILE A 61 11.340 0.075 2.128 1.00 14.60 O ATOM 966 CB ILE A 61 8.152 0.385 3.023 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.217 1.244 3.934 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.550 -1.041 2.821 1.00 13.29 C ATOM 969 CD1 ILE A 61 5.936 1.596 3.141 1.00 11.42 C ATOM 0 H ILE A 61 9.827 2.273 3.254 1.00 11.08 H new ATOM 0 HA ILE A 61 9.343 -0.385 4.585 1.00 11.78 H new ATOM 0 HB ILE A 61 8.249 0.894 2.064 1.00 11.80 H new ATOM 0 HG12 ILE A 61 6.961 0.693 4.839 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.728 2.154 4.249 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.572 -0.959 2.347 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.213 -1.629 2.186 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.445 -1.532 3.788 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.274 2.196 3.766 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.204 2.162 2.249 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.425 0.678 2.849 1.00 11.42 H new ATOM 981 N GLN A 62 10.702 -1.833 3.034 1.00 13.97 N ATOM 982 CA GLN A 62 11.976 -2.543 2.616 1.00 15.52 C ATOM 983 C GLN A 62 11.707 -4.022 2.583 1.00 13.94 C ATOM 984 O GLN A 62 10.668 -4.484 3.109 1.00 12.15 O ATOM 985 CB GLN A 62 13.195 -2.327 3.547 1.00 19.53 C ATOM 986 CG GLN A 62 12.891 -2.819 4.968 1.00 26.38 C ATOM 987 CD GLN A 62 14.133 -2.681 5.817 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.746 -1.581 5.856 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.462 -3.698 6.649 1.00 32.71 N ATOM 0 H GLN A 62 9.972 -2.436 3.413 1.00 13.97 H new ATOM 0 HA GLN A 62 12.238 -2.117 1.648 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.060 -2.859 3.150 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.456 -1.269 3.572 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.075 -2.240 5.400 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.566 -3.859 4.944 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.953 -4.581 6.601 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.218 -3.581 7.323 1.00 32.71 H new ATOM 998 N LYS A 63 12.594 -4.858 1.982 1.00 11.73 N ATOM 999 CA LYS A 63 12.403 -6.248 1.712 1.00 11.97 C ATOM 1000 C LYS A 63 11.805 -7.048 2.873 1.00 10.41 C ATOM 1001 O LYS A 63 12.309 -7.056 3.975 1.00 9.59 O ATOM 1002 CB LYS A 63 13.702 -6.906 1.231 1.00 13.73 C ATOM 1003 CG LYS A 63 13.623 -8.353 0.906 1.00 16.98 C ATOM 1004 CD LYS A 63 14.799 -8.772 0.014 1.00 20.19 C ATOM 1005 CE LYS A 63 14.691 -10.221 -0.526 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.555 -11.212 0.604 1.00 25.97 N ATOM 0 H LYS A 63 13.506 -4.528 1.667 1.00 11.73 H new ATOM 0 HA LYS A 63 11.660 -6.275 0.915 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.048 -6.374 0.345 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.461 -6.769 2.001 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.630 -8.938 1.825 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.682 -8.567 0.400 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.866 -8.084 -0.829 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.725 -8.674 0.580 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.831 -10.302 -1.190 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.575 -10.459 -1.118 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.268 -11.961 0.497 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.698 -10.725 1.512 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.605 -11.634 0.583 1.00 25.97 H new ATOM 1020 N GLU A 64 10.697 -7.820 2.616 1.00 10.04 N ATOM 1021 CA GLU A 64 10.158 -8.752 3.615 1.00 10.94 C ATOM 1022 C GLU A 64 9.827 -8.040 4.915 1.00 9.74 C ATOM 1023 O GLU A 64 10.248 -8.377 5.994 1.00 9.42 O ATOM 1024 CB GLU A 64 10.956 -10.078 3.632 1.00 18.31 C ATOM 1025 CG GLU A 64 10.655 -10.857 2.384 1.00 24.16 C ATOM 1026 CD GLU A 64 11.560 -12.088 2.154 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.902 -12.839 3.069 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.974 -12.142 0.953 1.00 32.61 O ATOM 0 H GLU A 64 10.182 -7.802 1.736 1.00 10.04 H new ATOM 0 HA GLU A 64 9.170 -9.119 3.337 1.00 10.94 H new ATOM 0 HB2 GLU A 64 12.024 -9.872 3.696 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.691 -10.664 4.512 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.617 -11.188 2.421 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.747 -10.191 1.526 1.00 24.16 H new ATOM 1035 N SER A 65 9.043 -6.966 4.904 1.00 6.85 N ATOM 1036 CA SER A 65 8.671 -6.094 6.025 1.00 6.90 C ATOM 1037 C SER A 65 7.131 -5.840 5.848 1.00 4.72 C ATOM 1038 O SER A 65 6.485 -6.142 4.818 1.00 3.91 O ATOM 1039 CB SER A 65 9.437 -4.763 5.902 1.00 7.28 C ATOM 1040 OG SER A 65 9.354 -3.894 7.000 1.00 10.56 O ATOM 0 H SER A 65 8.611 -6.652 4.035 1.00 6.85 H new ATOM 0 HA SER A 65 8.904 -6.532 6.995 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.488 -4.989 5.723 1.00 7.28 H new ATOM 0 HB3 SER A 65 9.069 -4.237 5.021 1.00 7.28 H new ATOM 0 HG SER A 65 9.876 -3.085 6.817 1.00 10.56 H new ATOM 1046 N THR A 66 6.496 -5.319 6.894 1.00 4.48 N ATOM 1047 CA THR A 66 5.057 -5.074 6.983 1.00 3.80 C ATOM 1048 C THR A 66 4.599 -3.682 6.361 1.00 4.60 C ATOM 1049 O THR A 66 5.125 -2.635 6.767 1.00 5.33 O ATOM 1050 CB THR A 66 4.469 -5.033 8.410 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.779 -6.268 9.071 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.961 -4.864 8.518 1.00 3.40 C ATOM 0 H THR A 66 6.992 -5.043 7.742 1.00 4.48 H new ATOM 0 HA THR A 66 4.686 -5.936 6.428 1.00 3.80 H new ATOM 0 HB THR A 66 4.919 -4.147 8.858 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.412 -6.254 9.980 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.671 -4.850 9.569 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.665 -3.926 8.047 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.465 -5.694 8.016 1.00 3.40 H new ATOM 1060 N LEU A 67 3.540 -3.812 5.495 1.00 4.17 N ATOM 1061 CA LEU A 67 2.653 -2.730 5.055 1.00 3.85 C ATOM 1062 C LEU A 67 1.292 -2.880 5.625 1.00 3.80 C ATOM 1063 O LEU A 67 0.755 -3.999 5.793 1.00 5.54 O ATOM 1064 CB LEU A 67 2.630 -2.645 3.511 1.00 7.18 C ATOM 1065 CG LEU A 67 2.090 -1.385 2.901 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.772 -0.075 3.331 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.062 -1.459 1.365 1.00 11.66 C ATOM 0 H LEU A 67 3.290 -4.711 5.083 1.00 4.17 H new ATOM 0 HA LEU A 67 3.047 -1.787 5.433 1.00 3.85 H new ATOM 0 HB2 LEU A 67 3.649 -2.785 3.150 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.041 -3.482 3.135 1.00 7.18 H new ATOM 0 HG LEU A 67 1.078 -1.338 3.304 1.00 9.67 H new ATOM 0 HD11 LEU A 67 2.297 0.766 2.826 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.675 0.048 4.410 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.828 -0.110 3.063 1.00 8.12 H new ATOM 0 HD21 LEU A 67 1.664 -0.527 0.963 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.074 -1.614 0.990 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.428 -2.289 1.052 1.00 11.66 H new ATOM 1079 N HIS A 68 0.651 -1.768 6.107 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.729 -1.850 6.489 1.00 4.17 C ATOM 1081 C HIS A 68 -1.582 -1.185 5.404 1.00 5.32 C ATOM 1082 O HIS A 68 -1.244 -0.212 4.754 1.00 7.70 O ATOM 1083 CB HIS A 68 -0.943 -1.085 7.821 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.297 -1.850 8.888 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.990 -2.665 9.735 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.017 -1.888 9.335 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.118 -3.102 10.697 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.126 -2.640 10.536 1.00 16.30 N ATOM 0 H HIS A 68 1.082 -0.851 6.224 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.013 -2.895 6.612 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.517 -0.083 7.758 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.007 -0.967 8.027 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.847 -1.409 8.836 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.407 -3.756 11.506 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.945 -2.789 11.125 1.00 16.30 H new ATOM 1096 N LEU A 69 -2.793 -1.792 5.186 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.776 -1.402 4.195 1.00 3.97 C ATOM 1098 C LEU A 69 -5.076 -1.150 5.038 1.00 5.07 C ATOM 1099 O LEU A 69 -5.719 -2.028 5.649 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.050 -2.570 3.277 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.329 -2.467 2.412 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.258 -1.245 1.491 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.499 -3.860 1.722 1.00 9.96 C ATOM 0 H LEU A 69 -3.095 -2.597 5.735 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.455 -0.547 3.600 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.195 -2.693 2.613 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.116 -3.474 3.882 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.236 -2.278 2.986 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.166 -1.189 0.890 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.164 -0.341 2.093 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.393 -1.335 0.834 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.390 -3.849 1.095 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.624 -4.070 1.106 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.601 -4.633 2.483 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.604 0.070 4.900 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.908 0.328 5.418 1.00 6.26 C ATOM 1117 C VAL A 70 -7.598 1.010 4.214 1.00 9.22 C ATOM 1118 O VAL A 70 -7.120 1.126 3.075 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.826 1.241 6.681 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -5.963 0.679 7.740 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.405 2.707 6.377 1.00 8.54 C ATOM 0 H VAL A 70 -5.147 0.860 4.444 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.450 -0.552 5.764 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.852 1.270 7.049 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.945 1.358 8.593 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.356 -0.288 8.054 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -4.951 0.552 7.356 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.372 3.276 7.306 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.419 2.713 5.912 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.129 3.160 5.700 1.00 8.54 H new ATOM 1131 N LEU A 71 -8.868 1.367 4.372 1.00 12.71 N ATOM 1132 CA LEU A 71 -9.710 1.691 3.221 1.00 16.06 C ATOM 1133 C LEU A 71 -10.066 3.215 3.201 1.00 18.09 C ATOM 1134 O LEU A 71 -9.686 4.025 4.023 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.989 0.861 3.205 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.583 -0.662 3.127 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.763 -1.508 3.578 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.051 -1.122 1.776 1.00 19.57 C ATOM 0 H LEU A 71 -9.336 1.440 5.276 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.136 1.448 2.327 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.578 1.053 4.102 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.609 1.134 2.351 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.734 -0.794 3.798 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.494 -2.563 3.528 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.026 -1.248 4.603 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.616 -1.320 2.926 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.800 -2.182 1.825 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.813 -0.964 1.012 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.159 -0.550 1.522 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.776 3.699 2.127 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.204 5.058 1.968 1.00 25.83 C ATOM 1152 C ARG A 72 -12.658 5.051 1.730 1.00 27.74 C ATOM 1153 O ARG A 72 -13.136 4.381 0.796 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.511 5.726 0.782 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.809 7.265 0.737 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.698 8.117 0.103 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.965 9.515 0.300 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.298 10.454 -0.362 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.340 10.305 -1.246 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.534 11.723 0.028 1.00 35.02 N ATOM 0 H ARG A 72 -11.054 3.104 1.347 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.949 5.618 2.867 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.435 5.564 0.849 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.846 5.262 -0.146 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.733 7.426 0.182 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.983 7.617 1.754 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.736 7.858 0.545 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.628 7.900 -0.963 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.686 9.794 0.966 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.022 9.370 -1.500 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.914 11.124 -1.679 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.190 11.910 0.787 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.057 12.496 -0.436 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.414 5.860 2.505 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.802 6.072 2.260 1.00 30.76 C ATOM 1176 C LEU A 73 -15.103 7.485 1.885 1.00 32.18 C ATOM 1177 O LEU A 73 -14.569 8.372 2.570 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.521 5.671 3.486 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.286 4.250 4.064 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.966 4.216 5.461 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.917 3.205 3.133 1.00 29.11 C ATOM 0 H LEU A 73 -13.051 6.370 3.310 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.126 5.475 1.408 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.268 6.390 4.266 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.588 5.775 3.291 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.223 4.024 4.149 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.827 3.232 5.909 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.517 4.974 6.103 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.032 4.418 5.352 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.751 2.208 3.540 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.988 3.390 3.051 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.460 3.274 2.146 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.997 7.668 0.886 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.173 9.023 0.315 1.00 35.33 C ATOM 1195 C ARG A 74 -16.601 10.130 1.223 1.00 36.22 C ATOM 1196 O ARG A 74 -16.282 11.324 0.963 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.041 8.940 -0.949 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.368 10.197 -1.841 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.232 10.760 -2.687 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.288 11.516 -1.747 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.109 11.941 -2.142 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.623 11.800 -3.335 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.272 12.582 -1.296 1.00 41.93 N ATOM 0 H ARG A 74 -16.579 6.938 0.476 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.157 9.339 0.079 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.567 8.209 -1.604 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.998 8.519 -0.642 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.189 9.935 -2.508 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.729 10.991 -1.188 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.701 9.957 -3.199 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.621 11.426 -3.457 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.583 11.695 -0.787 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.168 11.326 -4.055 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.695 12.163 -3.554 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.551 12.745 -0.328 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.361 12.903 -1.625 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.294 9.875 2.342 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.697 10.922 3.318 1.00 36.07 C ATOM 1219 C GLY A 75 -16.628 11.472 4.194 1.00 36.16 C ATOM 1220 O GLY A 75 -16.690 12.612 4.749 1.00 36.26 O ATOM 0 H GLY A 75 -17.596 8.937 2.605 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.141 11.749 2.764 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.479 10.509 3.955 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.483 10.784 4.276 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.325 11.173 5.040 1.00 36.19 C ATOM 1226 C GLY A 76 -13.059 11.169 4.183 1.00 36.20 C ATOM 1227 O GLY A 76 -12.956 12.040 3.264 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.142 10.293 4.380 1.00 0.00 O ATOM 0 H GLY A 76 -15.348 9.902 3.783 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.480 12.168 5.456 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.198 10.492 5.881 1.00 36.19 H new TER 1232 GLY A 76