USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 22 THR OG1 : rot 180:sc= 0.383 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.409 K(o=0.79,f=0.02) USER MOD Set 2.1: A 7 THR OG1 : rot 150:sc= 0.383 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 179:sc= -0.0988 (180deg=-0.104) USER MOD Single : A 1 MET N :NH3+ -167:sc= 2.48 (180deg=2.1) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.25) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.218 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 1.67 (180deg=1.37) USER MOD Single : A 29 LYS NZ :NH3+ -117:sc= 0.00752 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.38 K(o=-0.38,f=-2.6) USER MOD Single : A 33 LYS NZ :NH3+ -171:sc= -0.138 (180deg=-0.231) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 41 GLN : amide:sc= 1.23 K(o=1.2,f=-1.9) 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=-0.2) USER MOD Single : A 55 THR OG1 : rot -21:sc= 1.2 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= 0.212 USER MOD Single : A 60 ASN : amide:sc=-0.00561 X(o=-0.0056,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0219 X(o=-0.022,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.325 X(o=-0.33,f=-0.0081) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.593 -7.018 -4.900 1.00 9.67 N ATOM 2 CA MET A 1 11.684 -7.417 -3.527 1.00 10.38 C ATOM 3 C MET A 1 10.247 -7.670 -2.977 1.00 9.62 C ATOM 4 O MET A 1 9.319 -7.060 -3.459 1.00 9.62 O ATOM 5 CB MET A 1 12.452 -6.254 -2.733 1.00 13.77 C ATOM 6 CG MET A 1 11.544 -5.156 -2.098 1.00 16.29 C ATOM 7 SD MET A 1 12.349 -3.649 -1.450 1.00 17.17 S ATOM 8 CE MET A 1 10.817 -3.051 -0.762 1.00 16.11 C ATOM 0 H1 MET A 1 12.536 -7.060 -5.337 1.00 9.67 H new ATOM 0 H2 MET A 1 10.948 -7.658 -5.406 1.00 9.67 H new ATOM 0 H3 MET A 1 11.229 -6.045 -4.955 1.00 9.67 H new ATOM 0 HA MET A 1 12.242 -8.345 -3.405 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.046 -6.711 -1.941 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.150 -5.772 -3.417 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.816 -4.849 -2.849 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.986 -5.615 -1.281 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.992 -2.102 -0.256 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.091 -2.907 -1.562 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.431 -3.778 -0.047 1.00 16.11 H new ATOM 20 N GLN A 2 10.165 -8.502 -1.905 1.00 9.27 N ATOM 21 CA GLN A 2 8.968 -8.986 -1.387 1.00 9.07 C ATOM 22 C GLN A 2 8.485 -8.134 -0.212 1.00 8.72 C ATOM 23 O GLN A 2 9.329 -7.901 0.633 1.00 8.22 O ATOM 24 CB GLN A 2 9.104 -10.455 -0.945 1.00 14.46 C ATOM 25 CG GLN A 2 7.807 -11.089 -0.372 1.00 17.01 C ATOM 26 CD GLN A 2 8.116 -12.485 0.221 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.951 -12.614 1.123 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.446 -13.540 -0.294 1.00 19.49 N ATOM 0 H GLN A 2 10.987 -8.833 -1.400 1.00 9.27 H new ATOM 0 HA GLN A 2 8.228 -8.929 -2.185 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.434 -11.047 -1.799 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.887 -10.521 -0.190 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.386 -10.443 0.398 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.057 -11.177 -1.158 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.763 -13.397 -1.038 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.623 -14.479 0.062 1.00 19.49 H new ATOM 37 N ILE A 3 7.210 -7.673 -0.114 1.00 5.87 N ATOM 38 CA ILE A 3 6.649 -6.958 0.974 1.00 5.07 C ATOM 39 C ILE A 3 5.275 -7.452 1.202 1.00 4.01 C ATOM 40 O ILE A 3 4.701 -8.168 0.421 1.00 4.61 O ATOM 41 CB ILE A 3 6.678 -5.454 0.900 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.827 -4.844 -0.226 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.179 -5.048 0.998 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.510 -3.334 0.057 1.00 10.83 C ATOM 0 H ILE A 3 6.534 -7.821 -0.863 1.00 5.87 H new ATOM 0 HA ILE A 3 7.306 -7.162 1.819 1.00 5.07 H new ATOM 0 HB ILE A 3 6.151 -4.994 1.736 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.355 -4.936 -1.175 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.896 -5.402 -0.324 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.266 -3.963 0.950 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.591 -5.404 1.942 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.731 -5.493 0.170 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.907 -2.930 -0.756 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.960 -3.247 0.994 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.442 -2.774 0.130 1.00 10.83 H new ATOM 56 N PHE A 4 4.713 -7.133 2.372 1.00 4.55 N ATOM 57 CA PHE A 4 3.460 -7.646 2.877 1.00 4.68 C ATOM 58 C PHE A 4 2.538 -6.529 3.184 1.00 5.30 C ATOM 59 O PHE A 4 2.851 -5.570 3.803 1.00 5.58 O ATOM 60 CB PHE A 4 3.656 -8.480 4.146 1.00 4.83 C ATOM 61 CG PHE A 4 4.812 -9.399 3.991 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.654 -10.545 3.139 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.055 -9.295 4.762 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.697 -11.470 3.029 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.019 -10.258 4.614 1.00 10.61 C ATOM 66 CZ PHE A 4 6.865 -11.337 3.744 1.00 8.90 C ATOM 0 H PHE A 4 5.152 -6.475 3.017 1.00 4.55 H new ATOM 0 HA PHE A 4 3.039 -8.285 2.100 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.819 -7.822 4.999 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.753 -9.054 4.354 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.737 -10.691 2.588 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.209 -8.468 5.439 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.582 -12.313 2.364 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.929 -10.179 5.191 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.657 -12.063 3.632 1.00 8.90 H new ATOM 76 N VAL A 5 1.273 -6.714 2.846 1.00 4.44 N ATOM 77 CA VAL A 5 0.257 -5.747 3.177 1.00 3.87 C ATOM 78 C VAL A 5 -0.747 -6.532 4.079 1.00 4.93 C ATOM 79 O VAL A 5 -1.025 -7.714 3.914 1.00 6.84 O ATOM 80 CB VAL A 5 -0.438 -5.142 1.936 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.122 -3.836 2.408 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.491 -4.891 0.653 1.00 9.13 C ATOM 0 H VAL A 5 0.931 -7.531 2.340 1.00 4.44 H new ATOM 0 HA VAL A 5 0.686 -4.881 3.681 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.149 -5.879 1.563 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.630 -3.366 1.566 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.848 -4.067 3.187 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.370 -3.154 2.804 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.108 -4.465 -0.152 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.293 -4.200 0.914 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.920 -5.837 0.324 1.00 9.13 H new ATOM 92 N LYS A 6 -1.323 -5.812 5.111 1.00 6.04 N ATOM 93 CA LYS A 6 -2.387 -6.329 5.937 1.00 6.12 C ATOM 94 C LYS A 6 -3.697 -5.617 5.610 1.00 6.57 C ATOM 95 O LYS A 6 -3.822 -4.394 5.723 1.00 5.76 O ATOM 96 CB LYS A 6 -2.101 -6.074 7.387 1.00 7.45 C ATOM 97 CG LYS A 6 -0.786 -6.624 7.977 1.00 11.12 C ATOM 98 CD LYS A 6 -0.480 -8.132 7.777 1.00 14.54 C ATOM 99 CE LYS A 6 -1.518 -9.083 8.404 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.500 -9.034 9.879 1.00 20.55 N ATOM 0 H LYS A 6 -1.035 -4.866 5.359 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.462 -7.399 5.743 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -2.111 -4.995 7.544 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.926 -6.488 7.967 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.038 -6.055 7.547 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.789 -6.422 9.048 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.416 -8.338 6.709 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.499 -8.351 8.203 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.513 -8.819 8.046 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.320 -10.103 8.074 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.214 -9.689 10.257 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.559 -9.311 10.224 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.715 -8.067 10.197 1.00 20.55 H new ATOM 114 N THR A 7 -4.733 -6.438 5.183 1.00 7.41 N ATOM 115 CA THR A 7 -6.015 -5.954 4.869 1.00 7.48 C ATOM 116 C THR A 7 -6.835 -5.493 6.113 1.00 8.75 C ATOM 117 O THR A 7 -6.226 -5.615 7.152 1.00 8.58 O ATOM 118 CB THR A 7 -6.771 -7.026 4.102 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.139 -8.091 4.919 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.949 -7.504 2.932 1.00 9.17 C ATOM 0 H THR A 7 -4.635 -7.447 5.068 1.00 7.41 H new ATOM 0 HA THR A 7 -5.883 -5.061 4.258 1.00 7.48 H new ATOM 0 HB THR A 7 -7.693 -6.580 3.728 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.969 -8.489 4.583 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.500 -8.272 2.390 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.743 -6.666 2.266 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.009 -7.920 3.294 1.00 9.17 H new ATOM 128 N LEU A 8 -8.101 -5.077 5.944 1.00 9.84 N ATOM 129 CA LEU A 8 -8.876 -4.563 7.128 1.00 14.15 C ATOM 130 C LEU A 8 -9.072 -5.577 8.188 1.00 17.37 C ATOM 131 O LEU A 8 -8.953 -5.296 9.349 1.00 17.01 O ATOM 132 CB LEU A 8 -10.224 -4.005 6.679 1.00 16.63 C ATOM 133 CG LEU A 8 -11.102 -3.251 7.725 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.856 -4.156 8.720 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.352 -2.118 8.481 1.00 18.59 C ATOM 0 H LEU A 8 -8.604 -5.077 5.057 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.273 -3.768 7.566 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.041 -3.324 5.847 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.813 -4.835 6.288 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.861 -2.785 7.096 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -12.437 -3.539 9.405 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -12.525 -4.820 8.173 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.139 -4.750 9.287 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.030 -1.643 9.190 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.503 -2.540 9.019 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.997 -1.376 7.765 1.00 18.59 H new ATOM 147 N THR A 9 -9.271 -6.844 7.789 1.00 18.33 N ATOM 148 CA THR A 9 -9.583 -8.008 8.672 1.00 19.24 C ATOM 149 C THR A 9 -8.252 -8.717 8.919 1.00 19.48 C ATOM 150 O THR A 9 -8.245 -9.739 9.609 1.00 23.14 O ATOM 151 CB THR A 9 -10.570 -9.016 8.012 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.178 -9.308 6.708 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.881 -8.394 7.783 1.00 19.70 C ATOM 0 H THR A 9 -9.220 -7.109 6.805 1.00 18.33 H new ATOM 0 HA THR A 9 -10.060 -7.653 9.585 1.00 19.24 H new ATOM 0 HB THR A 9 -10.593 -9.877 8.680 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.809 -9.944 6.311 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.552 -9.119 7.321 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.300 -8.067 8.735 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.766 -7.534 7.123 1.00 19.70 H new ATOM 161 N GLY A 10 -7.095 -8.331 8.433 1.00 19.43 N ATOM 162 CA GLY A 10 -5.902 -9.002 8.758 1.00 18.74 C ATOM 163 C GLY A 10 -5.498 -10.108 7.904 1.00 17.62 C ATOM 164 O GLY A 10 -4.722 -10.981 8.286 1.00 19.74 O ATOM 0 H GLY A 10 -6.976 -7.539 7.802 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.095 -8.269 8.763 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.996 -9.380 9.776 1.00 18.74 H new ATOM 168 N LYS A 11 -5.928 -10.148 6.604 1.00 13.56 N ATOM 169 CA LYS A 11 -5.381 -11.131 5.719 1.00 11.91 C ATOM 170 C LYS A 11 -4.011 -10.588 5.213 1.00 10.18 C ATOM 171 O LYS A 11 -3.829 -9.367 4.945 1.00 9.10 O ATOM 172 CB LYS A 11 -6.346 -11.393 4.557 1.00 13.43 C ATOM 173 CG LYS A 11 -5.935 -12.065 3.263 1.00 16.69 C ATOM 174 CD LYS A 11 -6.916 -11.780 2.143 1.00 17.92 C ATOM 175 CE LYS A 11 -6.793 -12.668 0.921 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.913 -12.519 -0.016 1.00 21.93 N ATOM 0 H LYS A 11 -6.623 -9.524 6.194 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.235 -12.083 6.230 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.163 -11.988 4.965 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.763 -10.425 4.281 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.943 -11.719 2.973 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.865 -13.141 3.419 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.928 -11.874 2.538 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.791 -10.743 1.830 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.862 -12.437 0.404 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.731 -13.708 1.240 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.780 -13.163 -0.821 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.804 -12.750 0.468 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.950 -11.538 -0.360 1.00 21.93 H new ATOM 190 N THR A 12 -3.032 -11.514 5.022 1.00 9.63 N ATOM 191 CA THR A 12 -1.743 -11.075 4.480 1.00 9.85 C ATOM 192 C THR A 12 -1.729 -11.268 2.938 1.00 11.66 C ATOM 193 O THR A 12 -1.685 -12.367 2.396 1.00 12.33 O ATOM 194 CB THR A 12 -0.522 -11.806 5.045 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.441 -11.692 6.482 1.00 10.91 O ATOM 196 CG2 THR A 12 0.767 -11.074 4.479 1.00 9.63 C ATOM 0 H THR A 12 -3.112 -12.510 5.225 1.00 9.63 H new ATOM 0 HA THR A 12 -1.658 -10.029 4.774 1.00 9.85 H new ATOM 0 HB THR A 12 -0.595 -12.857 4.767 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.350 -12.173 6.804 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.662 -11.567 4.860 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.763 -11.120 3.390 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.763 -10.032 4.798 1.00 9.63 H new ATOM 204 N ILE A 13 -1.822 -10.197 2.179 1.00 10.42 N ATOM 205 CA ILE A 13 -1.478 -10.205 0.786 1.00 11.84 C ATOM 206 C ILE A 13 0.003 -9.861 0.609 1.00 10.55 C ATOM 207 O ILE A 13 0.607 -9.218 1.452 1.00 11.92 O ATOM 208 CB ILE A 13 -2.310 -9.368 -0.203 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.181 -7.922 0.026 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.696 -9.799 0.051 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.194 -7.128 -0.766 1.00 16.46 C ATOM 0 H ILE A 13 -2.142 -9.291 2.521 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.726 -11.228 0.504 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.979 -9.524 -1.230 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.306 -7.711 1.088 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.176 -7.601 -0.247 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.373 -9.256 -0.609 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.785 -10.869 -0.138 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.957 -9.591 1.089 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.061 -6.065 -0.565 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.053 -7.317 -1.830 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.200 -7.429 -0.475 1.00 16.46 H new ATOM 223 N THR A 14 0.690 -10.456 -0.318 1.00 9.39 N ATOM 224 CA THR A 14 2.145 -10.426 -0.450 1.00 9.63 C ATOM 225 C THR A 14 2.511 -10.019 -1.833 1.00 11.20 C ATOM 226 O THR A 14 2.062 -10.471 -2.879 1.00 11.63 O ATOM 227 CB THR A 14 2.753 -11.741 -0.150 1.00 10.38 C ATOM 228 OG1 THR A 14 2.340 -12.335 1.078 1.00 16.30 O ATOM 229 CG2 THR A 14 4.307 -11.844 -0.258 1.00 11.66 C ATOM 0 H THR A 14 0.243 -11.009 -1.049 1.00 9.39 H new ATOM 0 HA THR A 14 2.529 -9.705 0.272 1.00 9.63 H new ATOM 0 HB THR A 14 2.338 -12.313 -0.980 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.790 -13.198 1.191 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.622 -12.858 -0.013 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.618 -11.603 -1.274 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.767 -11.143 0.438 1.00 11.66 H new ATOM 237 N LEU A 15 3.468 -9.038 -1.880 1.00 8.29 N ATOM 238 CA LEU A 15 3.653 -8.352 -3.187 1.00 9.03 C ATOM 239 C LEU A 15 5.040 -8.384 -3.509 1.00 8.59 C ATOM 240 O LEU A 15 5.956 -8.434 -2.658 1.00 7.79 O ATOM 241 CB LEU A 15 3.203 -6.901 -3.047 1.00 11.08 C ATOM 242 CG LEU A 15 1.609 -6.627 -2.936 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.261 -5.180 -2.705 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.899 -7.118 -4.190 1.00 15.27 C ATOM 0 H LEU A 15 4.064 -8.732 -1.111 1.00 8.29 H new ATOM 0 HA LEU A 15 3.071 -8.842 -3.968 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.680 -6.483 -2.160 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.582 -6.345 -3.905 1.00 11.08 H new ATOM 0 HG LEU A 15 1.271 -7.183 -2.061 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.178 -5.072 -2.641 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.715 -4.841 -1.774 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.638 -4.579 -3.532 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.170 -6.927 -4.101 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.290 -6.591 -5.060 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.068 -8.188 -4.308 1.00 15.27 H new ATOM 256 N GLU A 16 5.298 -8.262 -4.897 1.00 11.04 N ATOM 257 CA GLU A 16 6.640 -8.246 -5.575 1.00 11.50 C ATOM 258 C GLU A 16 6.814 -6.823 -6.149 1.00 10.13 C ATOM 259 O GLU A 16 6.105 -6.489 -7.013 1.00 9.83 O ATOM 260 CB GLU A 16 6.811 -9.333 -6.641 1.00 17.22 C ATOM 261 CG GLU A 16 8.028 -9.199 -7.606 1.00 23.33 C ATOM 262 CD GLU A 16 9.389 -9.034 -6.700 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.741 -10.032 -5.977 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.080 -7.991 -6.804 1.00 28.86 O ATOM 0 H GLU A 16 4.535 -8.171 -5.568 1.00 11.04 H new ATOM 0 HA GLU A 16 7.422 -8.482 -4.853 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.886 -10.295 -6.134 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.903 -9.361 -7.244 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.103 -10.077 -8.247 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.901 -8.337 -8.260 1.00 23.33 H new ATOM 271 N VAL A 17 7.713 -6.027 -5.641 1.00 8.99 N ATOM 272 CA VAL A 17 7.686 -4.701 -5.967 1.00 8.85 C ATOM 273 C VAL A 17 9.155 -4.246 -5.883 1.00 8.04 C ATOM 274 O VAL A 17 10.009 -4.830 -5.253 1.00 8.99 O ATOM 275 CB VAL A 17 7.007 -3.811 -4.893 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.430 -3.874 -4.910 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.457 -3.998 -3.425 1.00 10.54 C ATOM 0 H VAL A 17 8.457 -6.310 -5.004 1.00 8.99 H new ATOM 0 HA VAL A 17 7.167 -4.603 -6.921 1.00 8.85 H new ATOM 0 HB VAL A 17 7.366 -2.835 -5.220 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.032 -3.225 -4.130 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.063 -3.542 -5.881 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.105 -4.899 -4.730 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.901 -3.314 -2.784 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.264 -5.024 -3.113 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.523 -3.788 -3.342 1.00 10.54 H new ATOM 287 N GLU A 18 9.586 -3.075 -6.573 1.00 7.29 N ATOM 288 CA GLU A 18 10.831 -2.429 -6.365 1.00 7.08 C ATOM 289 C GLU A 18 10.700 -1.424 -5.339 1.00 6.45 C ATOM 290 O GLU A 18 9.574 -0.973 -5.180 1.00 5.28 O ATOM 291 CB GLU A 18 11.340 -1.836 -7.693 1.00 10.28 C ATOM 292 CG GLU A 18 11.459 -2.760 -8.982 1.00 12.65 C ATOM 293 CD GLU A 18 12.611 -3.776 -8.840 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.801 -3.426 -8.969 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.267 -4.938 -8.541 1.00 14.33 O ATOM 0 H GLU A 18 9.012 -2.614 -7.279 1.00 7.29 H new ATOM 0 HA GLU A 18 11.570 -3.153 -6.021 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.684 -1.004 -7.950 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.328 -1.416 -7.503 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.520 -3.291 -9.139 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.625 -2.139 -9.863 1.00 12.65 H new ATOM 302 N PRO A 19 11.586 -0.888 -4.628 1.00 7.24 N ATOM 303 CA PRO A 19 11.412 0.102 -3.631 1.00 7.07 C ATOM 304 C PRO A 19 11.264 1.471 -4.343 1.00 6.65 C ATOM 305 O PRO A 19 10.886 2.555 -3.828 1.00 6.37 O ATOM 306 CB PRO A 19 12.678 0.042 -2.769 1.00 7.61 C ATOM 307 CG PRO A 19 13.821 -0.559 -3.640 1.00 8.16 C ATOM 308 CD PRO A 19 12.990 -1.308 -4.729 1.00 7.49 C ATOM 0 HA PRO A 19 10.529 -0.048 -3.009 1.00 7.07 H new ATOM 0 HB2 PRO A 19 12.949 1.038 -2.418 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.509 -0.572 -1.885 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.464 0.210 -4.067 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.463 -1.233 -3.073 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.380 -1.083 -5.722 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.072 -2.386 -4.591 1.00 7.49 H new ATOM 316 N SER A 20 11.543 1.461 -5.661 1.00 6.80 N ATOM 317 CA SER A 20 11.423 2.581 -6.640 1.00 6.28 C ATOM 318 C SER A 20 10.094 2.638 -7.267 1.00 8.45 C ATOM 319 O SER A 20 9.864 3.575 -7.987 1.00 7.26 O ATOM 320 CB SER A 20 12.576 2.540 -7.720 1.00 8.57 C ATOM 321 OG SER A 20 12.579 1.378 -8.444 1.00 11.13 O ATOM 0 H SER A 20 11.884 0.612 -6.111 1.00 6.80 H new ATOM 0 HA SER A 20 11.540 3.504 -6.072 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.464 3.386 -8.398 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.539 2.656 -7.223 1.00 8.57 H new ATOM 0 HG SER A 20 13.308 1.402 -9.098 1.00 11.13 H new ATOM 327 N ASP A 21 9.162 1.703 -6.957 1.00 7.50 N ATOM 328 CA ASP A 21 7.766 1.817 -7.454 1.00 7.70 C ATOM 329 C ASP A 21 7.054 2.767 -6.573 1.00 7.08 C ATOM 330 O ASP A 21 7.381 2.957 -5.377 1.00 8.11 O ATOM 331 CB ASP A 21 7.096 0.340 -7.565 1.00 11.00 C ATOM 332 CG ASP A 21 7.783 -0.595 -8.655 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.148 -0.054 -9.694 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.980 -1.853 -8.444 1.00 18.03 O ATOM 0 H ASP A 21 9.343 0.881 -6.380 1.00 7.50 H new ATOM 0 HA ASP A 21 7.713 2.219 -8.466 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.153 -0.149 -6.592 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.039 0.448 -7.806 1.00 11.00 H new ATOM 339 N THR A 22 6.144 3.535 -7.187 1.00 5.37 N ATOM 340 CA THR A 22 5.313 4.468 -6.515 1.00 6.01 C ATOM 341 C THR A 22 4.241 3.750 -5.713 1.00 8.01 C ATOM 342 O THR A 22 3.709 2.684 -5.996 1.00 8.11 O ATOM 343 CB THR A 22 4.576 5.499 -7.441 1.00 8.92 C ATOM 344 OG1 THR A 22 3.743 4.924 -8.417 1.00 10.22 O ATOM 345 CG2 THR A 22 5.690 6.368 -8.099 1.00 9.65 C ATOM 0 H THR A 22 5.983 3.502 -8.194 1.00 5.37 H new ATOM 0 HA THR A 22 6.006 5.025 -5.885 1.00 6.01 H new ATOM 0 HB THR A 22 3.890 6.088 -6.831 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.323 5.633 -8.947 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.234 7.107 -8.758 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.260 6.877 -7.322 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.356 5.728 -8.678 1.00 9.65 H new ATOM 353 N ILE A 23 3.717 4.440 -4.707 1.00 8.32 N ATOM 354 CA ILE A 23 2.736 4.040 -3.687 1.00 9.92 C ATOM 355 C ILE A 23 1.383 3.714 -4.417 1.00 10.01 C ATOM 356 O ILE A 23 0.753 2.662 -4.218 1.00 8.71 O ATOM 357 CB ILE A 23 2.491 5.042 -2.546 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.754 5.397 -1.842 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.349 4.510 -1.651 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.510 4.149 -1.216 1.00 12.30 C ATOM 0 H ILE A 23 3.999 5.410 -4.564 1.00 8.32 H new ATOM 0 HA ILE A 23 3.164 3.173 -3.183 1.00 9.92 H new ATOM 0 HB ILE A 23 2.151 6.000 -2.939 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.421 5.900 -2.542 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.529 6.109 -1.048 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.166 5.213 -0.838 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.442 4.399 -2.246 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.632 3.542 -1.237 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.420 4.486 -0.720 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.862 3.658 -0.490 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.768 3.445 -2.007 1.00 12.30 H new ATOM 372 N GLU A 24 0.986 4.534 -5.449 1.00 9.54 N ATOM 373 CA GLU A 24 -0.135 4.361 -6.361 1.00 11.81 C ATOM 374 C GLU A 24 -0.068 3.076 -7.140 1.00 11.14 C ATOM 375 O GLU A 24 -1.054 2.337 -7.349 1.00 10.62 O ATOM 376 CB GLU A 24 -0.265 5.587 -7.240 1.00 19.24 C ATOM 377 CG GLU A 24 -1.503 5.560 -8.091 1.00 27.76 C ATOM 378 CD GLU A 24 -1.857 6.907 -8.647 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.994 7.551 -9.353 1.00 34.80 O ATOM 380 OE2 GLU A 24 -3.014 7.392 -8.394 1.00 36.51 O ATOM 0 H GLU A 24 1.500 5.390 -5.656 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.047 4.268 -5.771 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.279 6.479 -6.613 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.612 5.663 -7.883 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.358 4.860 -8.913 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.338 5.186 -7.498 1.00 27.76 H new ATOM 387 N ASN A 25 1.094 2.720 -7.767 1.00 9.43 N ATOM 388 CA ASN A 25 1.329 1.469 -8.438 1.00 10.96 C ATOM 389 C ASN A 25 1.194 0.256 -7.479 1.00 9.68 C ATOM 390 O ASN A 25 0.596 -0.732 -7.882 1.00 9.33 O ATOM 391 CB ASN A 25 2.803 1.493 -8.931 1.00 16.78 C ATOM 392 CG ASN A 25 2.828 1.882 -10.375 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.281 1.145 -11.211 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.424 3.065 -10.723 1.00 24.70 N ATOM 0 H ASN A 25 1.902 3.342 -7.802 1.00 9.43 H new ATOM 0 HA ASN A 25 0.599 1.361 -9.240 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.386 2.200 -8.341 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.261 0.513 -8.797 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.428 3.367 -11.697 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.864 3.644 -10.008 1.00 24.70 H new ATOM 401 N VAL A 26 1.639 0.348 -6.224 1.00 6.52 N ATOM 402 CA VAL A 26 1.325 -0.626 -5.165 1.00 5.53 C ATOM 403 C VAL A 26 -0.151 -0.905 -4.941 1.00 4.42 C ATOM 404 O VAL A 26 -0.627 -2.043 -4.923 1.00 3.40 O ATOM 405 CB VAL A 26 1.976 -0.288 -3.825 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.637 -1.322 -2.760 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.515 -0.149 -4.009 1.00 8.12 C ATOM 0 H VAL A 26 2.237 1.111 -5.906 1.00 6.52 H new ATOM 0 HA VAL A 26 1.761 -1.542 -5.565 1.00 5.53 H new ATOM 0 HB VAL A 26 1.576 0.665 -3.477 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.118 -1.048 -1.821 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.557 -1.357 -2.618 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.993 -2.302 -3.078 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.976 0.092 -3.051 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.923 -1.088 -4.382 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.726 0.647 -4.723 1.00 8.12 H new ATOM 417 N LYS A 27 -0.965 0.128 -4.793 1.00 2.64 N ATOM 418 CA LYS A 27 -2.436 0.001 -4.760 1.00 4.14 C ATOM 419 C LYS A 27 -3.044 -0.669 -5.970 1.00 5.58 C ATOM 420 O LYS A 27 -4.022 -1.419 -5.840 1.00 4.11 O ATOM 421 CB LYS A 27 -3.032 1.425 -4.617 1.00 3.97 C ATOM 422 CG LYS A 27 -2.609 2.086 -3.294 1.00 7.45 C ATOM 423 CD LYS A 27 -3.310 3.447 -3.165 1.00 9.02 C ATOM 424 CE LYS A 27 -2.692 4.189 -1.927 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.477 5.286 -1.528 1.00 15.47 N ATOM 0 H LYS A 27 -0.635 1.088 -4.691 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.677 -0.646 -3.917 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.705 2.042 -5.454 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.120 1.371 -4.666 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.873 1.446 -2.452 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.527 2.216 -3.268 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.171 4.036 -4.072 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.384 3.313 -3.033 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.595 3.490 -1.096 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.687 4.532 -2.174 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.964 5.838 -0.811 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.676 5.888 -2.352 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.373 4.944 -1.125 1.00 15.47 H new ATOM 439 N ALA A 28 -2.476 -0.381 -7.140 1.00 6.61 N ATOM 440 CA ALA A 28 -2.957 -0.991 -8.309 1.00 7.74 C ATOM 441 C ALA A 28 -2.777 -2.503 -8.337 1.00 9.17 C ATOM 442 O ALA A 28 -3.595 -3.299 -8.781 1.00 11.45 O ATOM 443 CB ALA A 28 -2.270 -0.290 -9.484 1.00 7.68 C ATOM 0 H ALA A 28 -1.697 0.264 -7.271 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.039 -0.872 -8.365 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.612 -0.730 -10.421 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.518 0.771 -9.470 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.190 -0.411 -9.399 1.00 7.68 H new ATOM 449 N LYS A 29 -1.686 -2.994 -7.717 1.00 8.96 N ATOM 450 CA LYS A 29 -1.413 -4.386 -7.512 1.00 7.90 C ATOM 451 C LYS A 29 -2.303 -4.979 -6.446 1.00 6.92 C ATOM 452 O LYS A 29 -2.697 -6.170 -6.423 1.00 6.87 O ATOM 453 CB LYS A 29 0.069 -4.486 -7.121 1.00 10.28 C ATOM 454 CG LYS A 29 1.012 -5.086 -8.142 1.00 14.94 C ATOM 455 CD LYS A 29 2.483 -4.817 -7.685 1.00 19.69 C ATOM 456 CE LYS A 29 3.579 -5.292 -8.596 1.00 22.63 C ATOM 457 NZ LYS A 29 3.548 -6.765 -8.859 1.00 24.98 N ATOM 0 H LYS A 29 -0.957 -2.389 -7.339 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.618 -4.955 -8.419 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.424 -3.484 -6.880 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.139 -5.077 -6.208 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.835 -6.158 -8.236 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.835 -4.647 -9.124 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.602 -3.743 -7.543 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.626 -5.285 -6.711 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.506 -4.761 -9.545 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.542 -5.030 -8.158 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.416 -7.202 -8.489 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.721 -7.184 -8.388 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.485 -6.934 -9.883 1.00 24.98 H new ATOM 471 N ILE A 30 -2.629 -4.169 -5.420 1.00 4.57 N ATOM 472 CA ILE A 30 -3.611 -4.566 -4.498 1.00 5.58 C ATOM 473 C ILE A 30 -4.959 -4.750 -5.157 1.00 7.26 C ATOM 474 O ILE A 30 -5.575 -5.791 -4.943 1.00 9.46 O ATOM 475 CB ILE A 30 -3.636 -3.635 -3.284 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.260 -3.592 -2.532 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.822 -3.968 -2.408 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.014 -2.609 -1.372 1.00 2.00 C ATOM 0 H ILE A 30 -2.211 -3.256 -5.243 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.344 -5.551 -4.115 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.775 -2.609 -3.624 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.078 -4.594 -2.144 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.494 -3.397 -3.282 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.835 -3.302 -1.545 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.742 -3.841 -2.978 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.745 -5.001 -2.068 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.001 -2.742 -0.991 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.136 -1.587 -1.729 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.730 -2.802 -0.573 1.00 2.00 H new ATOM 490 N GLN A 31 -5.444 -3.875 -6.060 1.00 7.06 N ATOM 491 CA GLN A 31 -6.782 -4.060 -6.735 1.00 8.67 C ATOM 492 C GLN A 31 -6.880 -5.387 -7.517 1.00 10.90 C ATOM 493 O GLN A 31 -7.921 -6.101 -7.462 1.00 9.63 O ATOM 494 CB GLN A 31 -6.994 -2.935 -7.665 1.00 9.12 C ATOM 495 CG GLN A 31 -8.429 -3.031 -8.261 1.00 10.76 C ATOM 496 CD GLN A 31 -8.786 -1.948 -9.308 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.942 -1.082 -9.544 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.980 -2.044 -9.926 1.00 14.76 N ATOM 0 H GLN A 31 -4.947 -3.033 -6.350 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.546 -4.089 -5.958 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.866 -1.987 -7.143 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.252 -2.962 -8.463 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.548 -4.011 -8.722 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.148 -2.974 -7.444 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.626 -2.792 -9.674 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.237 -1.369 -10.646 1.00 14.76 H new ATOM 507 N ASP A 32 -5.768 -5.784 -8.262 1.00 10.93 N ATOM 508 CA ASP A 32 -5.644 -7.110 -8.800 1.00 14.01 C ATOM 509 C ASP A 32 -5.847 -8.290 -7.866 1.00 14.04 C ATOM 510 O ASP A 32 -6.534 -9.253 -8.222 1.00 13.39 O ATOM 511 CB ASP A 32 -4.234 -7.151 -9.543 1.00 18.01 C ATOM 512 CG ASP A 32 -4.059 -8.335 -10.453 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.904 -8.422 -11.419 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.153 -9.123 -10.189 1.00 26.29 O ATOM 0 H ASP A 32 -4.980 -5.172 -8.473 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.492 -7.264 -9.468 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.114 -6.237 -10.125 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.441 -7.159 -8.796 1.00 18.01 H new ATOM 519 N LYS A 33 -5.363 -8.246 -6.610 1.00 14.22 N ATOM 520 CA LYS A 33 -5.512 -9.185 -5.519 1.00 14.00 C ATOM 521 C LYS A 33 -6.774 -9.073 -4.709 1.00 12.37 C ATOM 522 O LYS A 33 -7.373 -10.133 -4.475 1.00 12.17 O ATOM 523 CB LYS A 33 -4.336 -9.166 -4.540 1.00 18.62 C ATOM 524 CG LYS A 33 -3.080 -9.577 -5.303 1.00 24.00 C ATOM 525 CD LYS A 33 -1.816 -10.022 -4.516 1.00 27.61 C ATOM 526 CE LYS A 33 -0.627 -10.616 -5.280 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.106 -11.568 -6.316 1.00 30.06 N ATOM 0 H LYS A 33 -4.794 -7.452 -6.318 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.553 -10.128 -6.063 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.213 -8.171 -4.111 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.519 -9.850 -3.711 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.355 -10.396 -5.968 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.792 -8.736 -5.934 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.451 -9.155 -3.965 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.132 -10.759 -3.778 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.051 -9.818 -5.748 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.041 -11.127 -4.587 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.295 -12.076 -6.722 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.761 -12.250 -5.884 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.598 -11.044 -7.068 1.00 30.06 H new ATOM 541 N GLU A 34 -7.162 -7.830 -4.251 1.00 10.11 N ATOM 542 CA GLU A 34 -8.257 -7.836 -3.302 1.00 10.07 C ATOM 543 C GLU A 34 -9.478 -7.140 -3.798 1.00 9.32 C ATOM 544 O GLU A 34 -10.465 -6.996 -3.092 1.00 11.61 O ATOM 545 CB GLU A 34 -7.773 -6.988 -2.098 1.00 14.77 C ATOM 546 CG GLU A 34 -6.894 -7.776 -1.124 1.00 18.75 C ATOM 547 CD GLU A 34 -7.526 -8.974 -0.446 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.180 -8.788 0.609 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.381 -10.112 -0.926 1.00 21.95 O ATOM 0 H GLU A 34 -6.765 -6.926 -4.507 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.511 -8.874 -3.087 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.215 -6.128 -2.468 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.640 -6.599 -1.563 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.012 -8.119 -1.664 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.548 -7.091 -0.350 1.00 18.75 H new ATOM 556 N GLY A 35 -9.430 -6.591 -5.047 1.00 7.22 N ATOM 557 CA GLY A 35 -10.691 -6.046 -5.663 1.00 6.29 C ATOM 558 C GLY A 35 -11.236 -4.677 -5.239 1.00 6.93 C ATOM 559 O GLY A 35 -12.346 -4.322 -5.605 1.00 7.41 O ATOM 0 H GLY A 35 -8.591 -6.513 -5.622 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.533 -6.009 -6.741 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.479 -6.776 -5.481 1.00 6.29 H new ATOM 563 N ILE A 36 -10.501 -3.965 -4.382 1.00 5.86 N ATOM 564 CA ILE A 36 -10.809 -2.570 -3.980 1.00 6.07 C ATOM 565 C ILE A 36 -10.042 -1.547 -4.894 1.00 6.36 C ATOM 566 O ILE A 36 -8.813 -1.716 -5.024 1.00 6.18 O ATOM 567 CB ILE A 36 -10.425 -2.399 -2.496 1.00 7.47 C ATOM 568 CG1 ILE A 36 -11.125 -3.353 -1.515 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.691 -0.960 -2.002 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.361 -3.420 -0.212 1.00 9.49 C ATOM 0 H ILE A 36 -9.662 -4.336 -3.936 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.873 -2.369 -4.104 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.362 -2.642 -2.491 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -12.144 -3.012 -1.330 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -11.197 -4.348 -1.954 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.408 -0.878 -0.952 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.102 -0.258 -2.592 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.750 -0.728 -2.112 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.869 -4.099 0.473 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.351 -3.783 -0.401 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.312 -2.426 0.233 1.00 9.49 H new ATOM 582 N PRO A 37 -10.698 -0.616 -5.592 1.00 8.65 N ATOM 583 CA PRO A 37 -10.058 0.448 -6.406 1.00 9.18 C ATOM 584 C PRO A 37 -9.026 1.200 -5.690 1.00 9.85 C ATOM 585 O PRO A 37 -9.340 1.466 -4.533 1.00 8.51 O ATOM 586 CB PRO A 37 -11.198 1.402 -6.783 1.00 11.42 C ATOM 587 CG PRO A 37 -12.375 0.369 -6.922 1.00 9.27 C ATOM 588 CD PRO A 37 -12.108 -0.649 -5.820 1.00 8.33 C ATOM 0 HA PRO A 37 -9.552 -0.004 -7.259 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.388 2.151 -6.014 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.003 1.940 -7.710 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.345 0.850 -6.794 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.379 -0.100 -7.906 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.657 -0.396 -4.913 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.432 -1.645 -6.121 1.00 8.33 H new ATOM 596 N PRO A 38 -7.863 1.592 -6.219 1.00 8.71 N ATOM 597 CA PRO A 38 -6.931 2.589 -5.642 1.00 9.08 C ATOM 598 C PRO A 38 -7.407 3.862 -4.957 1.00 9.28 C ATOM 599 O PRO A 38 -6.809 4.249 -3.941 1.00 6.50 O ATOM 600 CB PRO A 38 -5.934 2.933 -6.780 1.00 10.31 C ATOM 601 CG PRO A 38 -5.983 1.688 -7.652 1.00 10.81 C ATOM 602 CD PRO A 38 -7.364 1.112 -7.511 1.00 12.00 C ATOM 0 HA PRO A 38 -6.539 2.084 -4.760 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.237 3.824 -7.329 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.931 3.120 -6.397 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.772 1.936 -8.692 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.229 0.966 -7.338 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.010 1.439 -8.326 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.339 0.023 -7.541 1.00 12.00 H new ATOM 610 N ASP A 39 -8.353 4.603 -5.550 1.00 11.20 N ATOM 611 CA ASP A 39 -9.036 5.652 -4.882 1.00 14.96 C ATOM 612 C ASP A 39 -9.630 5.390 -3.550 1.00 13.99 C ATOM 613 O ASP A 39 -9.884 6.296 -2.786 1.00 13.75 O ATOM 614 CB ASP A 39 -10.137 6.323 -5.799 1.00 24.16 C ATOM 615 CG ASP A 39 -9.499 6.878 -7.002 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.499 7.614 -6.775 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.840 6.562 -8.164 1.00 35.55 O ATOM 0 H ASP A 39 -8.648 4.468 -6.517 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.200 6.320 -4.676 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.890 5.587 -6.080 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.652 7.112 -5.250 1.00 24.16 H new ATOM 622 N GLN A 40 -9.934 4.071 -3.182 1.00 11.60 N ATOM 623 CA GLN A 40 -10.689 3.661 -2.071 1.00 10.76 C ATOM 624 C GLN A 40 -9.713 3.001 -1.097 1.00 8.01 C ATOM 625 O GLN A 40 -10.055 2.482 -0.043 1.00 8.96 O ATOM 626 CB GLN A 40 -11.756 2.561 -2.501 1.00 11.14 C ATOM 627 CG GLN A 40 -12.828 3.127 -3.439 1.00 14.85 C ATOM 628 CD GLN A 40 -13.986 2.157 -3.586 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.046 1.063 -2.980 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.958 2.477 -4.499 1.00 18.16 N ATOM 0 H GLN A 40 -9.605 3.278 -3.733 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.208 4.515 -1.635 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.244 1.735 -2.994 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.234 2.154 -1.610 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.192 4.078 -3.050 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.391 3.329 -4.417 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.917 3.366 -4.997 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.722 1.826 -4.680 1.00 18.16 H new ATOM 639 N GLN A 41 -8.389 3.009 -1.489 1.00 6.52 N ATOM 640 CA GLN A 41 -7.343 2.461 -0.646 1.00 3.87 C ATOM 641 C GLN A 41 -6.499 3.553 -0.067 1.00 4.79 C ATOM 642 O GLN A 41 -5.941 4.413 -0.781 1.00 6.34 O ATOM 643 CB GLN A 41 -6.404 1.569 -1.455 1.00 4.20 C ATOM 644 CG GLN A 41 -7.123 0.274 -1.902 1.00 3.20 C ATOM 645 CD GLN A 41 -6.141 -0.541 -2.666 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.999 -0.638 -2.220 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.449 -0.982 -3.880 1.00 7.13 N ATOM 0 H GLN A 41 -8.060 3.391 -2.376 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.840 1.893 0.140 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.045 2.111 -2.330 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.530 1.316 -0.855 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.490 -0.279 -1.037 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.989 0.510 -2.520 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.403 -0.891 -4.229 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.731 -1.412 -4.464 1.00 7.13 H new ATOM 656 N ARG A 42 -6.269 3.548 1.321 1.00 5.73 N ATOM 657 CA ARG A 42 -5.156 4.246 1.938 1.00 6.97 C ATOM 658 C ARG A 42 -4.229 3.197 2.459 1.00 7.15 C ATOM 659 O ARG A 42 -4.645 2.154 2.961 1.00 7.33 O ATOM 660 CB ARG A 42 -5.623 5.322 2.943 1.00 13.23 C ATOM 661 CG ARG A 42 -4.547 6.006 3.765 1.00 21.27 C ATOM 662 CD ARG A 42 -4.984 7.280 4.501 1.00 26.14 C ATOM 663 NE ARG A 42 -4.985 8.412 3.499 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.043 9.164 3.253 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.213 8.948 3.800 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.907 10.288 2.547 1.00 36.39 N ATOM 0 H ARG A 42 -6.866 3.056 1.986 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.598 4.851 1.224 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.167 6.089 2.391 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.332 4.860 3.630 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.169 5.295 4.500 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -3.715 6.256 3.106 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -5.976 7.151 4.933 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.304 7.499 5.324 1.00 26.14 H new ATOM 0 HE ARG A 42 -4.125 8.605 2.986 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.337 8.170 4.448 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.000 9.557 3.578 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -4.989 10.564 2.199 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.721 10.871 2.355 1.00 36.39 H new ATOM 680 N LEU A 43 -2.914 3.449 2.369 1.00 4.65 N ATOM 681 CA LEU A 43 -1.890 2.580 2.878 1.00 3.51 C ATOM 682 C LEU A 43 -1.203 3.315 3.995 1.00 5.56 C ATOM 683 O LEU A 43 -1.044 4.552 4.003 1.00 4.19 O ATOM 684 CB LEU A 43 -0.866 2.209 1.877 1.00 3.74 C ATOM 685 CG LEU A 43 -1.474 1.294 0.747 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.406 0.949 -0.293 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.009 -0.021 1.234 1.00 6.41 C ATOM 0 H LEU A 43 -2.544 4.290 1.925 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.369 1.654 3.194 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.447 3.111 1.431 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.046 1.686 2.369 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.295 1.882 0.338 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.842 0.317 -1.066 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.028 1.866 -0.745 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.414 0.418 0.190 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.408 -0.586 0.391 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.206 -0.589 1.704 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.802 0.155 1.960 1.00 6.41 H new ATOM 699 N ILE A 44 -0.866 2.473 4.998 1.00 4.58 N ATOM 700 CA ILE A 44 -0.333 2.957 6.289 1.00 5.55 C ATOM 701 C ILE A 44 0.900 2.176 6.620 1.00 5.46 C ATOM 702 O ILE A 44 0.883 0.948 6.557 1.00 6.04 O ATOM 703 CB ILE A 44 -1.233 2.783 7.562 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.716 3.279 7.326 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.592 3.388 8.845 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.927 4.743 7.177 1.00 13.90 C ATOM 0 H ILE A 44 -0.954 1.459 4.937 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.210 4.025 6.112 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.296 1.710 7.742 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.097 2.790 6.430 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.325 2.933 8.161 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.261 3.237 9.692 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.360 2.896 9.043 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.426 4.455 8.700 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.987 4.944 7.021 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.590 5.253 8.080 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.359 5.107 6.321 1.00 13.90 H new ATOM 718 N PHE A 45 1.950 2.884 6.961 1.00 6.75 N ATOM 719 CA PHE A 45 3.191 2.263 7.491 1.00 4.70 C ATOM 720 C PHE A 45 3.779 3.270 8.422 1.00 6.34 C ATOM 721 O PHE A 45 3.678 4.414 8.137 1.00 5.45 O ATOM 722 CB PHE A 45 4.217 1.910 6.407 1.00 5.51 C ATOM 723 CG PHE A 45 5.500 1.292 6.825 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.425 0.187 7.587 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.745 1.884 6.665 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.534 -0.528 8.043 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.906 1.263 7.186 1.00 6.64 C ATOM 728 CZ PHE A 45 7.827 0.042 7.853 1.00 6.84 C ATOM 0 H PHE A 45 1.992 3.901 6.889 1.00 6.75 H new ATOM 0 HA PHE A 45 2.942 1.318 7.973 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.736 1.232 5.702 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.451 2.824 5.861 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.444 -0.170 7.864 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.829 2.824 6.140 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.416 -1.487 8.526 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.866 1.742 7.065 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.715 -0.456 8.214 1.00 6.84 H new ATOM 738 N ALA A 46 4.409 2.836 9.501 1.00 6.53 N ATOM 739 CA ALA A 46 5.056 3.609 10.525 1.00 7.15 C ATOM 740 C ALA A 46 4.235 4.535 11.312 1.00 9.00 C ATOM 741 O ALA A 46 4.617 5.675 11.616 1.00 11.15 O ATOM 742 CB ALA A 46 6.311 4.269 9.842 1.00 8.99 C ATOM 0 H ALA A 46 4.482 1.837 9.691 1.00 6.53 H new ATOM 0 HA ALA A 46 5.337 2.931 11.331 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.848 4.873 10.573 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.971 3.489 9.462 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.985 4.903 9.017 1.00 8.99 H new ATOM 748 N GLY A 47 3.047 4.106 11.687 1.00 9.35 N ATOM 749 CA GLY A 47 2.190 5.072 12.376 1.00 11.68 C ATOM 750 C GLY A 47 1.584 6.137 11.591 1.00 11.14 C ATOM 751 O GLY A 47 0.883 6.934 12.201 1.00 13.93 O ATOM 0 H GLY A 47 2.666 3.171 11.546 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.387 4.518 12.861 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.780 5.536 13.167 1.00 11.68 H new ATOM 755 N LYS A 48 1.831 6.179 10.262 1.00 10.47 N ATOM 756 CA LYS A 48 1.573 7.315 9.431 1.00 8.82 C ATOM 757 C LYS A 48 1.143 6.921 8.013 1.00 7.68 C ATOM 758 O LYS A 48 1.430 5.832 7.580 1.00 6.47 O ATOM 759 CB LYS A 48 2.896 8.155 9.311 1.00 9.74 C ATOM 760 CG LYS A 48 3.397 8.772 10.622 1.00 14.14 C ATOM 761 CD LYS A 48 4.638 9.661 10.407 1.00 16.32 C ATOM 762 CE LYS A 48 5.928 8.775 10.249 1.00 20.04 C ATOM 763 NZ LYS A 48 7.240 9.460 10.300 1.00 23.92 N ATOM 0 H LYS A 48 2.225 5.389 9.751 1.00 10.47 H new ATOM 0 HA LYS A 48 0.762 7.880 9.891 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.679 7.514 8.907 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.735 8.956 8.589 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.600 9.365 11.071 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.639 7.977 11.327 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.502 10.278 9.518 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.757 10.340 11.251 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.914 8.018 11.033 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.860 8.249 9.297 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.001 8.761 10.183 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.295 10.163 9.535 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.347 9.938 11.217 1.00 23.92 H new ATOM 777 N GLN A 49 0.457 7.805 7.286 1.00 8.89 N ATOM 778 CA GLN A 49 -0.071 7.482 5.984 1.00 7.18 C ATOM 779 C GLN A 49 0.881 7.719 4.955 1.00 8.23 C ATOM 780 O GLN A 49 1.907 8.367 5.162 1.00 9.70 O ATOM 781 CB GLN A 49 -1.356 8.345 5.806 1.00 11.67 C ATOM 782 CG GLN A 49 -1.231 9.847 5.465 1.00 15.82 C ATOM 783 CD GLN A 49 -2.583 10.564 5.489 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.375 10.444 6.400 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.802 11.485 4.530 1.00 20.67 N ATOM 0 H GLN A 49 0.259 8.758 7.592 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.308 6.421 5.911 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.953 7.882 5.020 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.930 8.268 6.729 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -0.557 10.324 6.177 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -0.782 9.957 4.478 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.139 11.589 3.762 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.631 12.078 4.572 1.00 20.67 H new ATOM 794 N LEU A 50 0.510 7.134 3.766 1.00 6.51 N ATOM 795 CA LEU A 50 1.361 7.097 2.639 1.00 7.41 C ATOM 796 C LEU A 50 0.805 7.788 1.477 1.00 8.27 C ATOM 797 O LEU A 50 -0.349 7.514 1.084 1.00 8.34 O ATOM 798 CB LEU A 50 1.757 5.638 2.156 1.00 7.13 C ATOM 799 CG LEU A 50 2.403 4.654 3.199 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.828 3.355 2.516 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.679 5.184 3.805 1.00 9.11 C ATOM 0 H LEU A 50 -0.396 6.690 3.616 1.00 6.51 H new ATOM 0 HA LEU A 50 2.252 7.608 3.005 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.858 5.163 1.764 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.452 5.741 1.323 1.00 7.13 H new ATOM 0 HG LEU A 50 1.636 4.518 3.961 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.273 2.686 3.252 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.956 2.876 2.070 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.558 3.575 1.738 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.073 4.458 4.516 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.412 5.356 3.017 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.475 6.122 4.321 1.00 9.11 H new ATOM 813 N GLU A 51 1.533 8.719 0.759 1.00 9.43 N ATOM 814 CA GLU A 51 0.953 9.427 -0.372 1.00 11.90 C ATOM 815 C GLU A 51 1.328 8.693 -1.642 1.00 11.49 C ATOM 816 O GLU A 51 2.533 8.409 -1.856 1.00 9.88 O ATOM 817 CB GLU A 51 1.430 10.918 -0.361 1.00 16.56 C ATOM 818 CG GLU A 51 0.752 11.800 -1.449 1.00 26.06 C ATOM 819 CD GLU A 51 -0.758 11.739 -1.412 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.349 11.634 -0.306 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.411 11.956 -2.484 1.00 32.13 O ATOM 0 H GLU A 51 2.500 8.969 0.964 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.135 9.449 -0.310 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.228 11.348 0.620 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.510 10.946 -0.505 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.070 12.834 -1.319 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.098 11.482 -2.432 1.00 26.06 H new ATOM 828 N ASP A 52 0.291 8.598 -2.463 1.00 12.71 N ATOM 829 CA ASP A 52 0.197 7.937 -3.782 1.00 16.56 C ATOM 830 C ASP A 52 1.345 8.275 -4.810 1.00 15.83 C ATOM 831 O ASP A 52 1.949 7.373 -5.389 1.00 17.21 O ATOM 832 CB ASP A 52 -1.158 8.314 -4.364 1.00 21.05 C ATOM 833 CG ASP A 52 -2.300 7.741 -3.540 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.487 8.215 -2.389 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.974 6.818 -4.000 1.00 28.37 O ATOM 0 H ASP A 52 -0.601 9.021 -2.207 1.00 12.71 H new ATOM 0 HA ASP A 52 0.314 6.866 -3.615 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.247 9.400 -4.406 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.229 7.949 -5.389 1.00 21.05 H new ATOM 840 N GLY A 53 1.684 9.603 -4.980 1.00 15.00 N ATOM 841 CA GLY A 53 2.739 10.104 -5.954 1.00 11.77 C ATOM 842 C GLY A 53 4.145 9.879 -5.478 1.00 11.10 C ATOM 843 O GLY A 53 5.114 10.152 -6.213 1.00 11.25 O ATOM 0 H GLY A 53 1.239 10.354 -4.452 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.604 9.604 -6.913 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.588 11.170 -6.126 1.00 11.77 H new ATOM 847 N ARG A 54 4.368 9.408 -4.245 1.00 8.53 N ATOM 848 CA ARG A 54 5.729 9.137 -3.781 1.00 9.05 C ATOM 849 C ARG A 54 6.149 7.691 -3.982 1.00 8.96 C ATOM 850 O ARG A 54 5.361 6.891 -4.567 1.00 11.60 O ATOM 851 CB ARG A 54 5.912 9.588 -2.294 1.00 7.97 C ATOM 852 CG ARG A 54 5.239 10.899 -1.811 1.00 9.62 C ATOM 853 CD ARG A 54 5.763 11.389 -0.487 1.00 12.20 C ATOM 854 NE ARG A 54 4.999 12.540 -0.069 1.00 18.23 N ATOM 855 CZ ARG A 54 5.043 13.094 1.172 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.831 12.650 2.147 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.380 14.235 1.409 1.00 23.38 N ATOM 0 H ARG A 54 3.636 9.210 -3.563 1.00 8.53 H new ATOM 0 HA ARG A 54 6.397 9.732 -4.404 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.548 8.780 -1.659 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.982 9.682 -2.109 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.390 11.674 -2.562 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.164 10.738 -1.731 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.691 10.599 0.261 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.818 11.650 -0.574 1.00 12.20 H new ATOM 0 HE ARG A 54 4.380 12.970 -0.756 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.446 11.853 1.983 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.821 13.107 3.059 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.848 14.680 0.661 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.408 14.658 2.337 1.00 23.38 H new ATOM 871 N THR A 55 7.366 7.266 -3.558 1.00 9.05 N ATOM 872 CA THR A 55 7.817 5.894 -3.744 1.00 9.03 C ATOM 873 C THR A 55 7.815 5.171 -2.432 1.00 8.15 C ATOM 874 O THR A 55 7.736 5.750 -1.323 1.00 5.91 O ATOM 875 CB THR A 55 9.145 5.696 -4.446 1.00 11.15 C ATOM 876 OG1 THR A 55 10.260 6.269 -3.712 1.00 11.95 O ATOM 877 CG2 THR A 55 9.168 6.351 -5.859 1.00 11.71 C ATOM 0 H THR A 55 8.042 7.867 -3.086 1.00 9.05 H new ATOM 0 HA THR A 55 7.091 5.471 -4.438 1.00 9.03 H new ATOM 0 HB THR A 55 9.253 4.614 -4.516 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.928 6.954 -3.095 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.140 6.182 -6.322 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.389 5.907 -6.479 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.991 7.423 -5.766 1.00 11.71 H new ATOM 885 N LEU A 56 8.003 3.800 -2.483 1.00 6.91 N ATOM 886 CA LEU A 56 8.311 3.037 -1.248 1.00 8.29 C ATOM 887 C LEU A 56 9.636 3.440 -0.581 1.00 8.05 C ATOM 888 O LEU A 56 9.675 3.567 0.647 1.00 10.17 O ATOM 889 CB LEU A 56 8.292 1.540 -1.499 1.00 6.60 C ATOM 890 CG LEU A 56 6.959 0.888 -1.849 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.249 -0.570 -2.310 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.006 0.809 -0.644 1.00 8.64 C ATOM 0 H LEU A 56 7.946 3.239 -3.333 1.00 6.91 H new ATOM 0 HA LEU A 56 7.516 3.297 -0.550 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.990 1.329 -2.309 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.680 1.047 -0.608 1.00 6.60 H new ATOM 0 HG LEU A 56 6.483 1.492 -2.622 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.312 -1.063 -2.568 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.902 -0.553 -3.183 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.737 -1.117 -1.503 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.072 0.336 -0.949 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.469 0.220 0.148 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.801 1.814 -0.276 1.00 8.64 H new ATOM 904 N SER A 57 10.670 3.875 -1.388 1.00 8.92 N ATOM 905 CA SER A 57 11.968 4.337 -0.923 1.00 9.00 C ATOM 906 C SER A 57 11.909 5.495 0.112 1.00 9.44 C ATOM 907 O SER A 57 12.556 5.519 1.190 1.00 10.91 O ATOM 908 CB SER A 57 12.761 4.807 -2.111 1.00 10.32 C ATOM 909 OG SER A 57 14.107 5.005 -1.784 1.00 13.59 O ATOM 0 H SER A 57 10.587 3.901 -2.404 1.00 8.92 H new ATOM 0 HA SER A 57 12.429 3.490 -0.415 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.685 4.074 -2.914 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.336 5.737 -2.488 1.00 10.32 H new ATOM 0 HG SER A 57 14.595 5.309 -2.578 1.00 13.59 H new ATOM 915 N ASP A 58 10.983 6.415 -0.257 1.00 9.11 N ATOM 916 CA ASP A 58 10.766 7.655 0.435 1.00 7.91 C ATOM 917 C ASP A 58 10.262 7.581 1.869 1.00 9.12 C ATOM 918 O ASP A 58 10.416 8.405 2.738 1.00 8.61 O ATOM 919 CB ASP A 58 9.721 8.489 -0.340 1.00 8.41 C ATOM 920 CG ASP A 58 10.212 8.979 -1.648 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.267 9.699 -1.666 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.641 8.565 -2.667 1.00 11.70 O ATOM 0 H ASP A 58 10.369 6.288 -1.062 1.00 9.11 H new ATOM 0 HA ASP A 58 11.765 8.089 0.483 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.829 7.883 -0.499 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.423 9.341 0.270 1.00 8.41 H new ATOM 927 N TYR A 59 9.582 6.424 2.211 1.00 7.97 N ATOM 928 CA TYR A 59 9.048 6.075 3.523 1.00 8.45 C ATOM 929 C TYR A 59 9.779 4.944 4.206 1.00 10.98 C ATOM 930 O TYR A 59 9.267 4.419 5.180 1.00 12.95 O ATOM 931 CB TYR A 59 7.564 5.632 3.417 1.00 7.94 C ATOM 932 CG TYR A 59 6.713 6.760 2.954 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.489 7.776 3.892 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.061 6.864 1.729 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.628 8.866 3.650 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.182 7.947 1.460 1.00 6.52 C ATOM 937 CZ TYR A 59 4.943 8.889 2.457 1.00 6.76 C ATOM 938 OH TYR A 59 4.040 9.864 2.155 1.00 7.63 O ATOM 0 H TYR A 59 9.400 5.695 1.521 1.00 7.97 H new ATOM 0 HA TYR A 59 9.169 6.984 4.112 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.477 4.795 2.724 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.214 5.280 4.387 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.998 7.722 4.843 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.226 6.111 0.972 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.510 9.656 4.377 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.706 8.038 0.495 1.00 6.52 H new ATOM 0 HH TYR A 59 4.149 10.614 2.776 1.00 7.63 H new ATOM 948 N ASN A 60 10.968 4.575 3.668 1.00 12.38 N ATOM 949 CA ASN A 60 11.827 3.630 4.275 1.00 13.94 C ATOM 950 C ASN A 60 11.249 2.243 4.254 1.00 14.16 C ATOM 951 O ASN A 60 11.573 1.466 5.157 1.00 14.26 O ATOM 952 CB ASN A 60 12.214 4.120 5.682 1.00 19.23 C ATOM 953 CG ASN A 60 12.806 5.562 5.635 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.905 5.798 5.042 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.103 6.450 6.366 1.00 24.09 N ATOM 0 H ASN A 60 11.326 4.952 2.790 1.00 12.38 H new ATOM 0 HA ASN A 60 12.745 3.551 3.692 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.337 4.105 6.329 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.944 3.439 6.119 1.00 19.23 H new ATOM 0 HD21 ASN A 60 12.447 7.404 6.478 1.00 24.09 H new ATOM 0 HD22 ASN A 60 11.227 6.168 6.807 1.00 24.09 H new ATOM 962 N ILE A 61 10.373 1.925 3.285 1.00 11.08 N ATOM 963 CA ILE A 61 9.754 0.606 3.204 1.00 11.78 C ATOM 964 C ILE A 61 10.730 -0.347 2.479 1.00 13.74 C ATOM 965 O ILE A 61 11.247 -0.041 1.405 1.00 14.60 O ATOM 966 CB ILE A 61 8.376 0.622 2.675 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.522 1.758 3.292 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.788 -0.797 2.781 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.300 2.197 2.444 1.00 11.42 C ATOM 0 H ILE A 61 10.082 2.570 2.550 1.00 11.08 H new ATOM 0 HA ILE A 61 9.594 0.218 4.210 1.00 11.78 H new ATOM 0 HB ILE A 61 8.375 0.878 1.615 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.168 1.435 4.271 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.162 2.625 3.455 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.769 -0.799 2.393 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.399 -1.488 2.200 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.779 -1.110 3.825 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.767 2.996 2.960 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.641 2.557 1.473 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.632 1.348 2.302 1.00 11.42 H new ATOM 981 N GLN A 62 11.084 -1.483 3.114 1.00 13.97 N ATOM 982 CA GLN A 62 12.202 -2.307 2.649 1.00 15.52 C ATOM 983 C GLN A 62 11.775 -3.753 2.431 1.00 13.94 C ATOM 984 O GLN A 62 10.602 -4.122 2.601 1.00 12.15 O ATOM 985 CB GLN A 62 13.499 -2.047 3.558 1.00 19.53 C ATOM 986 CG GLN A 62 13.194 -2.182 5.053 1.00 26.38 C ATOM 987 CD GLN A 62 14.387 -1.921 5.947 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.684 -2.677 6.886 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.089 -0.782 5.776 1.00 32.71 N ATOM 0 H GLN A 62 10.612 -1.843 3.943 1.00 13.97 H new ATOM 0 HA GLN A 62 12.519 -2.004 1.651 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.281 -2.755 3.283 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.887 -1.049 3.357 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.396 -1.487 5.316 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.819 -3.187 5.248 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.857 -0.150 5.009 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.852 -0.552 6.413 1.00 32.71 H new ATOM 998 N LYS A 63 12.753 -4.607 2.052 1.00 11.73 N ATOM 999 CA LYS A 63 12.593 -6.026 2.004 1.00 11.97 C ATOM 1000 C LYS A 63 11.884 -6.676 3.196 1.00 10.41 C ATOM 1001 O LYS A 63 12.144 -6.307 4.377 1.00 9.59 O ATOM 1002 CB LYS A 63 13.924 -6.709 1.627 1.00 13.73 C ATOM 1003 CG LYS A 63 15.096 -6.475 2.645 1.00 16.98 C ATOM 1004 CD LYS A 63 16.454 -7.110 2.308 1.00 20.19 C ATOM 1005 CE LYS A 63 17.607 -6.781 3.253 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.340 -7.077 4.693 1.00 25.97 N ATOM 0 H LYS A 63 13.682 -4.294 1.771 1.00 11.73 H new ATOM 0 HA LYS A 63 11.873 -6.203 1.205 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.752 -7.781 1.533 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.236 -6.349 0.647 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.242 -5.400 2.751 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.779 -6.851 3.618 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.329 -8.193 2.284 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.737 -6.800 1.302 1.00 20.19 H new ATOM 0 HE2 LYS A 63 18.487 -7.341 2.938 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.850 -5.723 3.153 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.174 -6.824 5.260 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.521 -6.523 5.015 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.139 -8.091 4.807 1.00 25.97 H new ATOM 1020 N GLU A 64 10.882 -7.461 2.872 1.00 10.04 N ATOM 1021 CA GLU A 64 10.110 -8.226 3.862 1.00 10.94 C ATOM 1022 C GLU A 64 9.391 -7.272 4.891 1.00 9.74 C ATOM 1023 O GLU A 64 9.077 -7.549 6.064 1.00 9.42 O ATOM 1024 CB GLU A 64 10.957 -9.394 4.471 1.00 18.31 C ATOM 1025 CG GLU A 64 11.049 -10.663 3.550 1.00 24.16 C ATOM 1026 CD GLU A 64 11.479 -11.840 4.342 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.627 -12.345 5.059 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.685 -12.260 4.203 1.00 31.72 O ATOM 0 H GLU A 64 10.567 -7.597 1.912 1.00 10.04 H new ATOM 0 HA GLU A 64 9.286 -8.739 3.365 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.965 -9.031 4.674 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.523 -9.683 5.428 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.080 -10.859 3.091 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.755 -10.483 2.740 1.00 24.16 H new ATOM 1035 N SER A 65 9.043 -6.062 4.455 1.00 6.85 N ATOM 1036 CA SER A 65 8.342 -5.097 5.365 1.00 6.90 C ATOM 1037 C SER A 65 6.878 -4.992 5.219 1.00 4.72 C ATOM 1038 O SER A 65 6.338 -5.377 4.170 1.00 3.91 O ATOM 1039 CB SER A 65 9.020 -3.730 5.201 1.00 7.28 C ATOM 1040 OG SER A 65 8.638 -2.806 6.208 1.00 10.56 O ATOM 0 H SER A 65 9.218 -5.715 3.512 1.00 6.85 H new ATOM 0 HA SER A 65 8.446 -5.493 6.375 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.102 -3.860 5.224 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.769 -3.320 4.223 1.00 7.28 H new ATOM 0 HG SER A 65 9.097 -1.953 6.060 1.00 10.56 H new ATOM 1046 N THR A 66 6.118 -4.612 6.299 1.00 4.48 N ATOM 1047 CA THR A 66 4.684 -4.778 6.381 1.00 3.80 C ATOM 1048 C THR A 66 4.023 -3.431 6.431 1.00 4.60 C ATOM 1049 O THR A 66 4.331 -2.584 7.270 1.00 5.33 O ATOM 1050 CB THR A 66 4.256 -5.547 7.632 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.058 -6.692 7.663 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.814 -6.002 7.515 1.00 3.40 C ATOM 0 H THR A 66 6.521 -4.180 7.130 1.00 4.48 H new ATOM 0 HA THR A 66 4.382 -5.343 5.499 1.00 3.80 H new ATOM 0 HB THR A 66 4.355 -4.921 8.519 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.830 -7.230 8.450 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.530 -6.547 8.415 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.167 -5.133 7.398 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.707 -6.654 6.648 1.00 3.40 H new ATOM 1060 N LEU A 67 3.017 -3.277 5.551 1.00 4.17 N ATOM 1061 CA LEU A 67 2.138 -2.114 5.441 1.00 3.85 C ATOM 1062 C LEU A 67 0.769 -2.520 6.009 1.00 3.80 C ATOM 1063 O LEU A 67 0.460 -3.662 6.316 1.00 5.54 O ATOM 1064 CB LEU A 67 1.926 -1.596 3.935 1.00 7.18 C ATOM 1065 CG LEU A 67 3.251 -1.516 3.083 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.867 -0.870 1.768 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.373 -0.782 3.748 1.00 11.66 C ATOM 0 H LEU A 67 2.790 -3.999 4.867 1.00 4.17 H new ATOM 0 HA LEU A 67 2.606 -1.295 5.988 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.223 -2.259 3.431 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.467 -0.608 3.964 1.00 7.18 H new ATOM 0 HG LEU A 67 3.650 -2.521 2.948 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.748 -0.787 1.132 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.115 -1.481 1.268 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.461 0.124 1.956 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.243 -0.776 3.092 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.066 0.244 3.953 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.628 -1.278 4.684 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.092 -1.536 6.180 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.487 -1.707 6.610 1.00 4.17 C ATOM 1081 C HIS A 68 -2.380 -1.050 5.602 1.00 5.32 C ATOM 1082 O HIS A 68 -1.992 -0.014 5.073 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.719 -1.318 8.061 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.537 -2.425 9.111 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.274 -3.070 9.260 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.393 -3.119 9.922 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.468 -4.021 10.221 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.706 -4.103 10.618 1.00 16.30 N ATOM 0 H HIS A 68 0.157 -0.560 6.021 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.749 -2.765 6.624 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.040 -0.501 8.307 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.733 -0.928 8.151 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.452 -2.928 10.008 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.324 -4.642 10.612 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.091 -4.756 11.300 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.514 -1.662 5.263 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.419 -1.215 4.249 1.00 3.97 C ATOM 1098 C LEU A 69 -5.799 -0.914 4.814 1.00 5.07 C ATOM 1099 O LEU A 69 -6.388 -1.742 5.534 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.532 -2.312 3.117 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.692 -2.192 2.197 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.507 -1.081 1.208 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.934 -3.568 1.468 1.00 9.96 C ATOM 0 H LEU A 69 -3.825 -2.520 5.719 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.023 -0.289 3.832 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.619 -2.285 2.522 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.573 -3.292 3.593 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.573 -1.942 2.788 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.377 -1.027 0.554 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.393 -0.136 1.739 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.615 -1.271 0.610 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.786 -3.478 0.794 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.046 -3.838 0.897 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.138 -4.341 2.209 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.285 0.318 4.563 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.508 0.840 5.166 1.00 6.26 C ATOM 1117 C VAL A 70 -8.265 1.604 4.093 1.00 9.22 C ATOM 1118 O VAL A 70 -7.748 2.153 3.104 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.151 1.769 6.372 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.529 0.952 7.505 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.175 2.903 5.911 1.00 8.54 C ATOM 0 H VAL A 70 -5.830 0.976 3.930 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.130 0.030 5.547 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.066 2.230 6.743 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.285 1.612 8.338 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.237 0.193 7.838 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.620 0.468 7.148 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.934 3.543 6.760 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.260 2.459 5.520 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.651 3.498 5.132 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.591 1.639 4.270 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.567 2.379 3.501 1.00 16.06 C ATOM 1133 C LEU A 71 -10.304 3.912 3.366 1.00 18.09 C ATOM 1134 O LEU A 71 -10.163 4.627 4.366 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.972 2.211 4.092 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.067 2.874 3.132 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.252 2.208 1.761 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.449 2.841 3.847 1.00 19.57 C ATOM 0 H LEU A 71 -10.032 1.104 5.018 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.480 1.946 2.504 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.192 1.152 4.227 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.016 2.674 5.078 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.692 3.879 2.940 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.018 2.741 1.198 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.311 2.238 1.212 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.559 1.171 1.899 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.203 3.291 3.201 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.723 1.808 4.061 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.389 3.401 4.780 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.341 4.449 2.182 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.393 5.876 1.968 1.00 25.83 C ATOM 1152 C ARG A 72 -11.701 6.243 1.350 1.00 27.74 C ATOM 1153 O ARG A 72 -12.095 5.732 0.250 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.206 6.286 1.045 1.00 28.49 C ATOM 1155 CG ARG A 72 -8.856 7.751 1.077 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.398 8.650 -0.021 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.966 10.002 0.271 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.423 11.023 -0.459 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.169 10.809 -1.531 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.108 12.266 -0.055 1.00 35.02 N ATOM 0 H ARG A 72 -10.336 3.904 1.320 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.306 6.406 2.917 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.326 5.710 1.332 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.449 6.007 0.020 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.196 8.152 2.032 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -7.769 7.832 1.066 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.028 8.331 -0.995 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.486 8.595 -0.060 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.312 10.174 1.035 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.401 9.855 -1.809 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.512 11.598 -2.080 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.540 12.402 0.781 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.437 13.073 -0.585 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.393 7.245 1.968 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.615 7.849 1.433 1.00 30.76 C ATOM 1176 C LEU A 73 -13.254 9.262 0.964 1.00 32.18 C ATOM 1177 O LEU A 73 -12.295 9.816 1.471 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.767 7.855 2.487 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.377 6.500 2.932 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.393 6.710 4.074 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.119 5.823 1.787 1.00 29.11 C ATOM 0 H LEU A 73 -12.101 7.648 2.859 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.994 7.263 0.596 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.396 8.359 3.379 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.576 8.467 2.088 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.546 5.876 3.262 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.810 5.748 4.372 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.892 7.168 4.927 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.196 7.363 3.731 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.534 4.876 2.132 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.926 6.470 1.444 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.428 5.638 0.965 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.022 9.908 0.072 1.00 33.82 N ATOM 1194 CA ARG A 74 -13.864 11.255 -0.456 1.00 35.33 C ATOM 1195 C ARG A 74 -13.686 12.361 0.529 1.00 36.22 C ATOM 1196 O ARG A 74 -14.309 12.413 1.556 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.027 11.726 -1.367 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.296 10.850 -2.599 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.202 10.748 -3.663 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.723 9.811 -4.731 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.176 9.668 -5.922 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.039 10.226 -6.337 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.770 8.826 -6.776 1.00 41.93 N ATOM 0 H ARG A 74 -14.841 9.451 -0.329 1.00 33.82 H new ATOM 0 HA ARG A 74 -12.934 11.104 -1.004 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.938 11.773 -0.770 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -14.814 12.741 -1.703 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.516 9.841 -2.249 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.198 11.224 -3.083 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.978 11.728 -4.084 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.276 10.367 -3.232 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.550 9.254 -4.516 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.507 10.828 -5.708 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.700 10.051 -7.283 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.613 8.325 -6.495 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.380 8.686 -7.708 1.00 41.93 H new ATOM 1217 N GLY A 75 -12.757 13.291 0.216 1.00 36.31 N ATOM 1218 CA GLY A 75 -12.459 14.466 0.932 1.00 36.07 C ATOM 1219 C GLY A 75 -11.502 14.380 2.043 1.00 36.16 C ATOM 1220 O GLY A 75 -11.197 15.387 2.665 1.00 36.26 O ATOM 0 H GLY A 75 -12.173 13.195 -0.615 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -12.079 15.201 0.222 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -13.395 14.860 1.329 1.00 36.07 H new ATOM 1224 N GLY A 76 -10.914 13.166 2.288 1.00 36.05 N ATOM 1225 CA GLY A 76 -9.995 12.934 3.392 1.00 36.19 C ATOM 1226 C GLY A 76 -9.112 11.757 3.212 1.00 36.20 C ATOM 1227 O GLY A 76 -9.389 10.647 3.691 1.00 0.00 O ATOM 1228 OXT GLY A 76 -8.102 11.910 2.434 1.00 0.00 O ATOM 0 H GLY A 76 -11.080 12.340 1.713 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -9.376 13.821 3.527 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -10.571 12.805 4.308 1.00 36.19 H new TER 1232 GLY A 76