USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 137:sc= 1.58 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.872 USER MOD Single : A 1 MET CE :methyl -172:sc=-0.00771 (180deg=-0.0672) USER MOD Single : A 1 MET N :NH3+ 175:sc= 1.17 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= -0.118 (180deg=-0.6) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0.993 (180deg=0.917) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -84:sc= 0.433 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= 1.05 (180deg=-0.833!) USER MOD Single : A 29 LYS NZ :NH3+ 134:sc= 1.13 (180deg=0.816) USER MOD Single : A 31 GLN : amide:sc= -0.363 K(o=-0.36,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 145:sc= 1.23 (180deg=0.604) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.144 K(o=0.14,f=-4.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.766 K(o=-0.77,f=-3.1!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 110:sc= 0.918 USER MOD Single : A 60 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 62 GLN : amide:sc= -0.0139 K(o=-0.014,f=-0.55) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 87:sc= 1.18 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0366 X(o=-0.037,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.459 -7.265 -4.744 1.00 9.67 N ATOM 2 CA MET A 1 11.242 -7.499 -3.226 1.00 10.38 C ATOM 3 C MET A 1 9.895 -7.880 -2.873 1.00 9.62 C ATOM 4 O MET A 1 8.957 -7.594 -3.578 1.00 9.62 O ATOM 5 CB MET A 1 11.719 -6.340 -2.394 1.00 13.77 C ATOM 6 CG MET A 1 10.853 -5.019 -2.393 1.00 16.29 C ATOM 7 SD MET A 1 11.676 -3.662 -1.488 1.00 17.17 S ATOM 8 CE MET A 1 10.248 -2.555 -1.545 1.00 16.11 C ATOM 0 H1 MET A 1 12.424 -6.914 -4.907 1.00 9.67 H new ATOM 0 H2 MET A 1 11.325 -8.160 -5.256 1.00 9.67 H new ATOM 0 H3 MET A 1 10.773 -6.564 -5.089 1.00 9.67 H new ATOM 0 HA MET A 1 11.866 -8.361 -2.989 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.805 -6.683 -1.363 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.723 -6.080 -2.729 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.665 -4.708 -3.421 1.00 16.29 H new ATOM 0 HG3 MET A 1 9.883 -5.222 -1.939 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.535 -1.572 -1.172 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.898 -2.465 -2.573 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.449 -2.960 -0.924 1.00 16.11 H new ATOM 20 N GLN A 2 9.741 -8.577 -1.735 1.00 9.27 N ATOM 21 CA GLN A 2 8.432 -8.936 -1.278 1.00 9.07 C ATOM 22 C GLN A 2 8.032 -7.990 -0.246 1.00 8.72 C ATOM 23 O GLN A 2 8.850 -7.673 0.623 1.00 8.22 O ATOM 24 CB GLN A 2 8.327 -10.451 -0.815 1.00 14.46 C ATOM 25 CG GLN A 2 8.678 -11.404 -1.969 1.00 17.01 C ATOM 26 CD GLN A 2 8.296 -12.810 -1.607 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.294 -13.404 -2.136 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.079 -13.335 -0.660 1.00 19.49 N ATOM 0 H GLN A 2 10.507 -8.889 -1.138 1.00 9.27 H new ATOM 0 HA GLN A 2 7.732 -8.870 -2.111 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.000 -10.626 0.024 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.317 -10.658 -0.462 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.156 -11.098 -2.876 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.746 -11.352 -2.183 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.861 -12.796 -0.288 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.895 -14.275 -0.309 1.00 19.49 H new ATOM 37 N ILE A 3 6.791 -7.528 -0.277 1.00 5.87 N ATOM 38 CA ILE A 3 6.229 -6.747 0.795 1.00 5.07 C ATOM 39 C ILE A 3 4.855 -7.255 1.240 1.00 4.01 C ATOM 40 O ILE A 3 4.087 -7.924 0.515 1.00 4.61 O ATOM 41 CB ILE A 3 6.018 -5.231 0.619 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.198 -4.847 -0.612 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.402 -4.575 0.660 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.819 -3.326 -0.711 1.00 10.83 C ATOM 0 H ILE A 3 6.149 -7.689 -1.053 1.00 5.87 H new ATOM 0 HA ILE A 3 7.040 -6.885 1.510 1.00 5.07 H new ATOM 0 HB ILE A 3 5.400 -4.857 1.435 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.759 -5.125 -1.504 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.280 -5.435 -0.616 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.297 -3.497 0.538 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.877 -4.788 1.618 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.017 -4.973 -0.147 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.239 -3.154 -1.617 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.227 -3.041 0.159 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.728 -2.726 -0.743 1.00 10.83 H new ATOM 56 N PHE A 4 4.591 -7.067 2.558 1.00 4.55 N ATOM 57 CA PHE A 4 3.440 -7.703 3.167 1.00 4.68 C ATOM 58 C PHE A 4 2.464 -6.612 3.551 1.00 5.30 C ATOM 59 O PHE A 4 2.936 -5.575 4.053 1.00 5.58 O ATOM 60 CB PHE A 4 3.699 -8.580 4.380 1.00 4.83 C ATOM 61 CG PHE A 4 4.794 -9.515 4.141 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.695 -10.468 3.092 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.991 -9.546 4.940 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.719 -11.373 2.818 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.027 -10.460 4.617 1.00 10.61 C ATOM 66 CZ PHE A 4 6.850 -11.355 3.571 1.00 8.90 C ATOM 0 H PHE A 4 5.153 -6.494 3.187 1.00 4.55 H new ATOM 0 HA PHE A 4 3.060 -8.395 2.416 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.936 -7.953 5.240 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.794 -9.134 4.629 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.799 -10.492 2.489 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.100 -8.877 5.781 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.614 -12.084 2.012 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.948 -10.459 5.182 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.637 -12.060 3.348 1.00 8.90 H new ATOM 76 N VAL A 5 1.167 -6.811 3.309 1.00 4.44 N ATOM 77 CA VAL A 5 0.175 -5.767 3.542 1.00 3.87 C ATOM 78 C VAL A 5 -0.954 -6.402 4.423 1.00 4.93 C ATOM 79 O VAL A 5 -1.635 -7.385 4.029 1.00 6.84 O ATOM 80 CB VAL A 5 -0.380 -5.278 2.228 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.423 -4.204 2.590 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.701 -4.675 1.325 1.00 9.13 C ATOM 0 H VAL A 5 0.782 -7.686 2.952 1.00 4.44 H new ATOM 0 HA VAL A 5 0.616 -4.908 4.048 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.810 -6.109 1.668 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.867 -3.806 1.678 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.203 -4.648 3.209 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.939 -3.397 3.140 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.249 -4.338 0.392 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.166 -3.828 1.830 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.458 -5.429 1.110 1.00 9.13 H new ATOM 92 N LYS A 6 -1.172 -5.862 5.656 1.00 6.04 N ATOM 93 CA LYS A 6 -2.208 -6.316 6.580 1.00 6.12 C ATOM 94 C LYS A 6 -3.508 -5.575 6.232 1.00 6.57 C ATOM 95 O LYS A 6 -3.718 -4.438 6.570 1.00 5.76 O ATOM 96 CB LYS A 6 -1.793 -5.935 8.041 1.00 7.45 C ATOM 97 CG LYS A 6 -0.722 -6.956 8.578 1.00 11.12 C ATOM 98 CD LYS A 6 -0.229 -6.701 10.004 1.00 14.54 C ATOM 99 CE LYS A 6 -1.068 -7.357 11.100 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.049 -8.804 10.952 1.00 20.55 N ATOM 0 H LYS A 6 -0.616 -5.090 6.024 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.341 -7.395 6.503 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.386 -4.924 8.061 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.669 -5.939 8.690 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.146 -7.959 8.532 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.137 -6.942 7.907 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.797 -7.059 10.088 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.206 -5.625 10.178 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.680 -7.080 12.080 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.094 -6.993 11.049 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.234 -9.250 11.873 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.782 -9.093 10.274 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.117 -9.105 10.603 1.00 20.55 H new ATOM 114 N THR A 7 -4.509 -6.283 5.603 1.00 7.41 N ATOM 115 CA THR A 7 -5.882 -5.796 5.289 1.00 7.48 C ATOM 116 C THR A 7 -6.610 -5.252 6.548 1.00 8.75 C ATOM 117 O THR A 7 -6.340 -5.699 7.659 1.00 8.58 O ATOM 118 CB THR A 7 -6.783 -6.825 4.622 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.992 -7.955 5.447 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.181 -7.383 3.350 1.00 9.17 C ATOM 0 H THR A 7 -4.365 -7.244 5.294 1.00 7.41 H new ATOM 0 HA THR A 7 -5.710 -4.993 4.572 1.00 7.48 H new ATOM 0 HB THR A 7 -7.709 -6.285 4.423 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.937 -8.212 5.417 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.864 -8.112 2.914 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.014 -6.573 2.640 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.231 -7.866 3.579 1.00 9.17 H new ATOM 128 N LEU A 8 -7.575 -4.395 6.415 1.00 9.84 N ATOM 129 CA LEU A 8 -8.480 -4.007 7.504 1.00 14.15 C ATOM 130 C LEU A 8 -9.344 -5.189 7.985 1.00 17.37 C ATOM 131 O LEU A 8 -9.545 -5.467 9.170 1.00 17.01 O ATOM 132 CB LEU A 8 -9.307 -2.806 6.924 1.00 16.63 C ATOM 133 CG LEU A 8 -10.026 -2.056 8.057 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.135 -1.474 9.126 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.941 -0.913 7.444 1.00 18.59 C ATOM 0 H LEU A 8 -7.777 -3.923 5.534 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.948 -3.707 8.407 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.645 -2.124 6.390 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.036 -3.173 6.202 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.618 -2.816 8.567 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.746 -0.968 9.873 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.568 -2.274 9.602 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.446 -0.759 8.676 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.450 -0.383 8.249 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.322 -0.213 6.883 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.681 -1.357 6.778 1.00 18.59 H new ATOM 147 N THR A 9 -9.662 -6.083 7.027 1.00 18.33 N ATOM 148 CA THR A 9 -10.461 -7.301 7.151 1.00 19.24 C ATOM 149 C THR A 9 -9.737 -8.412 8.000 1.00 19.48 C ATOM 150 O THR A 9 -10.406 -9.223 8.655 1.00 23.14 O ATOM 151 CB THR A 9 -10.851 -7.870 5.787 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.726 -8.132 4.977 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.600 -6.713 5.029 1.00 19.70 C ATOM 0 H THR A 9 -9.335 -5.953 6.070 1.00 18.33 H new ATOM 0 HA THR A 9 -11.367 -7.006 7.680 1.00 19.24 H new ATOM 0 HB THR A 9 -11.422 -8.784 5.949 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.020 -8.496 4.116 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.905 -7.062 4.042 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.482 -6.417 5.597 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.933 -5.857 4.921 1.00 19.70 H new ATOM 161 N GLY A 10 -8.383 -8.406 8.113 1.00 19.43 N ATOM 162 CA GLY A 10 -7.600 -9.376 8.928 1.00 18.74 C ATOM 163 C GLY A 10 -6.991 -10.550 8.245 1.00 17.62 C ATOM 164 O GLY A 10 -6.800 -11.560 8.892 1.00 19.74 O ATOM 0 H GLY A 10 -7.797 -7.721 7.636 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.798 -8.825 9.418 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.255 -9.753 9.714 1.00 18.74 H new ATOM 168 N LYS A 11 -6.525 -10.445 6.990 1.00 13.56 N ATOM 169 CA LYS A 11 -5.576 -11.397 6.403 1.00 11.91 C ATOM 170 C LYS A 11 -4.346 -10.559 6.057 1.00 10.18 C ATOM 171 O LYS A 11 -4.360 -9.313 6.169 1.00 9.10 O ATOM 172 CB LYS A 11 -6.190 -12.165 5.266 1.00 13.43 C ATOM 173 CG LYS A 11 -6.324 -11.318 3.989 1.00 16.69 C ATOM 174 CD LYS A 11 -7.053 -12.075 2.885 1.00 17.92 C ATOM 175 CE LYS A 11 -7.396 -11.063 1.738 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.220 -11.741 0.643 1.00 21.93 N ATOM 0 H LYS A 11 -6.798 -9.695 6.355 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.284 -12.198 7.082 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -5.580 -13.043 5.054 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.175 -12.525 5.565 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.863 -10.398 4.217 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.333 -11.028 3.639 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.430 -12.884 2.504 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.964 -12.531 3.274 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.951 -10.218 2.146 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.476 -10.664 1.312 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.536 -11.028 -0.045 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.636 -12.454 0.160 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.049 -12.203 1.068 1.00 21.93 H new ATOM 190 N THR A 12 -3.271 -11.160 5.608 1.00 9.63 N ATOM 191 CA THR A 12 -2.073 -10.420 5.157 1.00 9.85 C ATOM 192 C THR A 12 -1.863 -10.934 3.746 1.00 11.66 C ATOM 193 O THR A 12 -1.981 -12.130 3.480 1.00 12.33 O ATOM 194 CB THR A 12 -0.806 -10.733 5.861 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.031 -10.591 7.260 1.00 10.91 O ATOM 196 CG2 THR A 12 0.301 -9.760 5.440 1.00 9.63 C ATOM 0 H THR A 12 -3.182 -12.174 5.537 1.00 9.63 H new ATOM 0 HA THR A 12 -2.258 -9.357 5.310 1.00 9.85 H new ATOM 0 HB THR A 12 -0.495 -11.747 5.611 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.205 -10.795 7.747 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.222 -10.007 5.968 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.466 -9.839 4.365 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.003 -8.741 5.687 1.00 9.63 H new ATOM 204 N ILE A 13 -1.569 -10.038 2.831 1.00 10.42 N ATOM 205 CA ILE A 13 -1.362 -10.343 1.455 1.00 11.84 C ATOM 206 C ILE A 13 0.091 -9.947 1.193 1.00 10.55 C ATOM 207 O ILE A 13 0.649 -8.955 1.697 1.00 11.92 O ATOM 208 CB ILE A 13 -2.266 -9.653 0.407 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.205 -8.099 0.465 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.662 -10.189 0.659 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.375 -7.356 -0.223 1.00 16.46 C ATOM 0 H ILE A 13 -1.467 -9.046 3.044 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.614 -11.395 1.321 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.926 -9.881 -0.603 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.170 -7.794 1.511 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.272 -7.773 0.006 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.357 -9.741 -0.051 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.664 -11.272 0.534 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.969 -9.940 1.675 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.232 -6.280 -0.123 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.403 -7.621 -1.280 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.315 -7.642 0.248 1.00 16.46 H new ATOM 223 N THR A 14 0.719 -10.708 0.344 1.00 9.39 N ATOM 224 CA THR A 14 2.107 -10.566 -0.075 1.00 9.63 C ATOM 225 C THR A 14 2.087 -9.981 -1.528 1.00 11.20 C ATOM 226 O THR A 14 1.283 -10.406 -2.355 1.00 11.63 O ATOM 227 CB THR A 14 2.870 -11.945 0.008 1.00 10.38 C ATOM 228 OG1 THR A 14 2.794 -12.544 1.306 1.00 16.30 O ATOM 229 CG2 THR A 14 4.302 -11.784 -0.379 1.00 11.66 C ATOM 0 H THR A 14 0.258 -11.497 -0.109 1.00 9.39 H new ATOM 0 HA THR A 14 2.650 -9.892 0.587 1.00 9.63 H new ATOM 0 HB THR A 14 2.370 -12.611 -0.695 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.497 -12.173 1.879 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.807 -12.748 -0.314 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.363 -11.411 -1.401 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.784 -11.076 0.295 1.00 11.66 H new ATOM 237 N LEU A 15 2.936 -9.052 -1.848 1.00 8.29 N ATOM 238 CA LEU A 15 2.933 -8.388 -3.079 1.00 9.03 C ATOM 239 C LEU A 15 4.387 -8.336 -3.529 1.00 8.59 C ATOM 240 O LEU A 15 5.274 -8.027 -2.741 1.00 7.79 O ATOM 241 CB LEU A 15 2.476 -6.950 -3.047 1.00 11.08 C ATOM 242 CG LEU A 15 1.048 -6.727 -2.444 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.048 -5.264 -2.165 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.051 -7.065 -3.430 1.00 15.27 C ATOM 0 H LEU A 15 3.674 -8.736 -1.219 1.00 8.29 H new ATOM 0 HA LEU A 15 2.240 -8.931 -3.721 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.194 -6.368 -2.469 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.491 -6.556 -4.063 1.00 11.08 H new ATOM 0 HG LEU A 15 0.857 -7.358 -1.576 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.089 -4.976 -1.734 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.847 -5.028 -1.463 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.207 -4.716 -3.094 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -1.022 -6.894 -2.965 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.045 -6.433 -4.313 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.032 -8.112 -3.723 1.00 15.27 H new ATOM 256 N GLU A 16 4.761 -8.682 -4.814 1.00 11.04 N ATOM 257 CA GLU A 16 6.067 -8.446 -5.352 1.00 11.50 C ATOM 258 C GLU A 16 6.112 -7.069 -6.067 1.00 10.13 C ATOM 259 O GLU A 16 5.250 -6.688 -6.882 1.00 9.83 O ATOM 260 CB GLU A 16 6.563 -9.620 -6.175 1.00 17.22 C ATOM 261 CG GLU A 16 6.071 -9.748 -7.648 1.00 23.33 C ATOM 262 CD GLU A 16 4.598 -9.770 -7.909 1.00 26.99 C ATOM 263 OE1 GLU A 16 3.758 -10.366 -7.164 1.00 28.90 O ATOM 264 OE2 GLU A 16 4.270 -9.195 -8.989 1.00 28.86 O ATOM 0 H GLU A 16 4.126 -9.133 -5.473 1.00 11.04 H new ATOM 0 HA GLU A 16 6.789 -8.379 -4.538 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.652 -9.579 -6.190 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.286 -10.535 -5.651 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.495 -8.918 -8.213 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.495 -10.664 -8.061 1.00 23.33 H new ATOM 271 N VAL A 17 7.132 -6.303 -5.777 1.00 8.99 N ATOM 272 CA VAL A 17 7.282 -4.885 -6.084 1.00 8.85 C ATOM 273 C VAL A 17 8.774 -4.565 -6.138 1.00 8.04 C ATOM 274 O VAL A 17 9.596 -5.373 -5.753 1.00 8.99 O ATOM 275 CB VAL A 17 6.608 -3.934 -5.041 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.122 -4.241 -4.943 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.230 -4.021 -3.628 1.00 10.54 C ATOM 0 H VAL A 17 7.945 -6.672 -5.284 1.00 8.99 H new ATOM 0 HA VAL A 17 6.781 -4.710 -7.036 1.00 8.85 H new ATOM 0 HB VAL A 17 6.777 -2.921 -5.405 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.660 -3.575 -4.215 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.655 -4.094 -5.917 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.984 -5.275 -4.627 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.712 -3.334 -2.959 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.132 -5.039 -3.250 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.285 -3.752 -3.678 1.00 10.54 H new ATOM 287 N GLU A 18 9.100 -3.327 -6.718 1.00 7.29 N ATOM 288 CA GLU A 18 10.510 -2.859 -6.685 1.00 7.08 C ATOM 289 C GLU A 18 10.673 -1.581 -5.901 1.00 6.45 C ATOM 290 O GLU A 18 9.671 -0.878 -5.782 1.00 5.28 O ATOM 291 CB GLU A 18 11.075 -2.653 -8.136 1.00 10.28 C ATOM 292 CG GLU A 18 11.206 -3.880 -9.066 1.00 12.65 C ATOM 293 CD GLU A 18 12.423 -4.693 -8.641 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.558 -4.229 -8.679 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.158 -5.843 -8.125 1.00 18.17 O ATOM 0 H GLU A 18 8.438 -2.699 -7.174 1.00 7.29 H new ATOM 0 HA GLU A 18 11.078 -3.642 -6.182 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.437 -1.925 -8.638 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.063 -2.202 -8.044 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.306 -4.492 -9.012 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.311 -3.558 -10.102 1.00 12.65 H new ATOM 302 N PRO A 19 11.762 -1.208 -5.293 1.00 7.24 N ATOM 303 CA PRO A 19 11.779 -0.035 -4.373 1.00 7.07 C ATOM 304 C PRO A 19 11.517 1.289 -5.078 1.00 6.65 C ATOM 305 O PRO A 19 11.256 2.277 -4.401 1.00 6.37 O ATOM 306 CB PRO A 19 13.267 -0.093 -3.910 1.00 7.61 C ATOM 307 CG PRO A 19 13.747 -1.573 -4.040 1.00 8.16 C ATOM 308 CD PRO A 19 13.033 -1.954 -5.321 1.00 7.49 C ATOM 0 HA PRO A 19 11.015 -0.080 -3.597 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.884 0.564 -4.523 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.361 0.250 -2.880 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.831 -1.656 -4.123 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.444 -2.188 -3.192 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.626 -1.688 -6.196 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.858 -3.029 -5.369 1.00 7.49 H new ATOM 316 N SER A 20 11.489 1.448 -6.419 1.00 6.80 N ATOM 317 CA SER A 20 11.175 2.643 -7.181 1.00 6.28 C ATOM 318 C SER A 20 9.737 2.487 -7.696 1.00 8.45 C ATOM 319 O SER A 20 9.258 3.288 -8.445 1.00 7.26 O ATOM 320 CB SER A 20 12.161 2.912 -8.313 1.00 8.57 C ATOM 321 OG SER A 20 12.180 1.886 -9.300 1.00 11.13 O ATOM 0 H SER A 20 11.707 0.666 -7.036 1.00 6.80 H new ATOM 0 HA SER A 20 11.261 3.517 -6.535 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.907 3.859 -8.789 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.162 3.023 -7.895 1.00 8.57 H new ATOM 0 HG SER A 20 12.828 2.116 -9.998 1.00 11.13 H new ATOM 327 N ASP A 21 8.999 1.484 -7.263 1.00 7.50 N ATOM 328 CA ASP A 21 7.543 1.501 -7.473 1.00 7.70 C ATOM 329 C ASP A 21 6.854 2.576 -6.663 1.00 7.08 C ATOM 330 O ASP A 21 7.072 2.663 -5.485 1.00 8.11 O ATOM 331 CB ASP A 21 6.962 0.102 -7.335 1.00 11.00 C ATOM 332 CG ASP A 21 7.476 -0.907 -8.411 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.105 -0.496 -9.453 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.109 -2.100 -8.328 1.00 18.03 O ATOM 0 H ASP A 21 9.359 0.663 -6.776 1.00 7.50 H new ATOM 0 HA ASP A 21 7.339 1.796 -8.502 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.203 -0.284 -6.345 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.876 0.163 -7.398 1.00 11.00 H new ATOM 339 N THR A 22 6.097 3.432 -7.319 1.00 5.37 N ATOM 340 CA THR A 22 5.224 4.407 -6.677 1.00 6.01 C ATOM 341 C THR A 22 4.180 3.706 -5.826 1.00 8.01 C ATOM 342 O THR A 22 3.726 2.600 -6.111 1.00 8.11 O ATOM 343 CB THR A 22 4.604 5.371 -7.578 1.00 8.92 C ATOM 344 OG1 THR A 22 3.849 4.793 -8.658 1.00 10.22 O ATOM 345 CG2 THR A 22 5.616 6.347 -8.086 1.00 9.65 C ATOM 0 H THR A 22 6.068 3.474 -8.338 1.00 5.37 H new ATOM 0 HA THR A 22 5.879 5.005 -6.043 1.00 6.01 H new ATOM 0 HB THR A 22 3.865 5.896 -6.973 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.468 5.508 -9.210 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.132 7.057 -8.756 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.057 6.884 -7.246 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.398 5.813 -8.626 1.00 9.65 H new ATOM 353 N ILE A 23 3.737 4.362 -4.703 1.00 8.32 N ATOM 354 CA ILE A 23 2.651 3.889 -3.783 1.00 9.92 C ATOM 355 C ILE A 23 1.319 3.742 -4.576 1.00 10.01 C ATOM 356 O ILE A 23 0.569 2.808 -4.365 1.00 8.71 O ATOM 357 CB ILE A 23 2.526 4.796 -2.558 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.895 4.971 -1.857 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.374 4.403 -1.650 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.419 3.644 -1.355 1.00 12.30 C ATOM 0 H ILE A 23 4.136 5.253 -4.409 1.00 8.32 H new ATOM 0 HA ILE A 23 2.909 2.904 -3.394 1.00 9.92 H new ATOM 0 HB ILE A 23 2.246 5.794 -2.895 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.611 5.409 -2.553 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.795 5.666 -1.023 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.335 5.082 -0.798 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.437 4.462 -2.204 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.522 3.383 -1.295 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.382 3.794 -0.867 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.712 3.220 -0.641 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.541 2.960 -2.195 1.00 12.30 H new ATOM 372 N GLU A 24 1.070 4.639 -5.552 1.00 9.54 N ATOM 373 CA GLU A 24 0.069 4.480 -6.597 1.00 11.81 C ATOM 374 C GLU A 24 0.075 3.164 -7.399 1.00 11.14 C ATOM 375 O GLU A 24 -0.909 2.508 -7.605 1.00 10.62 O ATOM 376 CB GLU A 24 0.281 5.562 -7.657 1.00 19.24 C ATOM 377 CG GLU A 24 -0.872 5.692 -8.637 1.00 27.76 C ATOM 378 CD GLU A 24 -0.631 6.947 -9.488 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.251 6.910 -10.334 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.362 7.965 -9.330 1.00 36.51 O ATOM 0 H GLU A 24 1.583 5.518 -5.626 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.866 4.522 -6.039 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.433 6.520 -7.160 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.194 5.342 -8.211 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.935 4.808 -9.271 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.819 5.769 -8.103 1.00 27.76 H new ATOM 387 N ASN A 25 1.273 2.746 -7.858 1.00 9.43 N ATOM 388 CA ASN A 25 1.525 1.507 -8.559 1.00 10.96 C ATOM 389 C ASN A 25 1.235 0.335 -7.695 1.00 9.68 C ATOM 390 O ASN A 25 0.628 -0.657 -8.082 1.00 9.33 O ATOM 391 CB ASN A 25 2.957 1.447 -9.207 1.00 16.78 C ATOM 392 CG ASN A 25 3.134 0.321 -10.216 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.924 -0.641 -9.953 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.475 0.449 -11.426 1.00 24.70 N ATOM 0 H ASN A 25 2.119 3.302 -7.735 1.00 9.43 H new ATOM 0 HA ASN A 25 0.831 1.469 -9.399 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.162 2.398 -9.699 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.698 1.332 -8.416 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.613 -0.248 -12.158 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.852 1.240 -11.586 1.00 24.70 H new ATOM 401 N VAL A 26 1.594 0.347 -6.384 1.00 6.52 N ATOM 402 CA VAL A 26 1.224 -0.602 -5.342 1.00 5.53 C ATOM 403 C VAL A 26 -0.310 -0.669 -5.137 1.00 4.42 C ATOM 404 O VAL A 26 -0.964 -1.734 -5.006 1.00 3.40 O ATOM 405 CB VAL A 26 1.934 -0.178 -4.109 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.581 -1.093 -2.955 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.482 -0.153 -4.320 1.00 8.12 C ATOM 0 H VAL A 26 2.196 1.084 -6.017 1.00 6.52 H new ATOM 0 HA VAL A 26 1.516 -1.614 -5.623 1.00 5.53 H new ATOM 0 HB VAL A 26 1.610 0.836 -3.873 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.110 -0.769 -2.059 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.506 -1.055 -2.776 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.873 -2.115 -3.198 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.970 0.162 -3.398 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.828 -1.150 -4.592 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.729 0.547 -5.118 1.00 8.12 H new ATOM 417 N LYS A 27 -1.044 0.497 -5.125 1.00 2.64 N ATOM 418 CA LYS A 27 -2.504 0.400 -5.183 1.00 4.14 C ATOM 419 C LYS A 27 -3.120 -0.242 -6.429 1.00 5.58 C ATOM 420 O LYS A 27 -4.119 -0.998 -6.308 1.00 4.11 O ATOM 421 CB LYS A 27 -3.079 1.834 -5.059 1.00 3.97 C ATOM 422 CG LYS A 27 -2.914 2.342 -3.605 1.00 7.45 C ATOM 423 CD LYS A 27 -3.379 3.800 -3.441 1.00 9.02 C ATOM 424 CE LYS A 27 -2.936 4.348 -2.047 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.442 5.654 -1.751 1.00 15.47 N ATOM 0 H LYS A 27 -0.660 1.441 -5.079 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.767 -0.273 -4.367 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.564 2.503 -5.748 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.133 1.839 -5.338 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.485 1.703 -2.932 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.868 2.261 -3.310 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.957 4.417 -4.234 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.463 3.857 -3.536 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.268 3.656 -1.273 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.847 4.373 -2.006 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.748 6.173 -1.176 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.611 6.170 -2.638 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.335 5.569 -1.224 1.00 15.47 H new ATOM 439 N ALA A 28 -2.556 -0.062 -7.646 1.00 6.61 N ATOM 440 CA ALA A 28 -2.973 -0.819 -8.781 1.00 7.74 C ATOM 441 C ALA A 28 -2.737 -2.364 -8.605 1.00 9.17 C ATOM 442 O ALA A 28 -3.556 -3.161 -8.954 1.00 11.45 O ATOM 443 CB ALA A 28 -2.170 -0.184 -9.978 1.00 7.68 C ATOM 0 H ALA A 28 -1.812 0.609 -7.836 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.049 -0.764 -8.948 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.424 -0.702 -10.902 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.428 0.871 -10.071 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.101 -0.280 -9.791 1.00 7.68 H new ATOM 449 N LYS A 29 -1.594 -2.700 -7.984 1.00 8.96 N ATOM 450 CA LYS A 29 -1.351 -4.091 -7.575 1.00 7.90 C ATOM 451 C LYS A 29 -2.338 -4.624 -6.622 1.00 6.92 C ATOM 452 O LYS A 29 -2.909 -5.730 -6.761 1.00 6.87 O ATOM 453 CB LYS A 29 0.134 -4.142 -7.058 1.00 10.28 C ATOM 454 CG LYS A 29 0.825 -5.546 -6.882 1.00 14.94 C ATOM 455 CD LYS A 29 0.920 -6.207 -8.272 1.00 19.69 C ATOM 456 CE LYS A 29 1.778 -7.531 -8.175 1.00 22.63 C ATOM 457 NZ LYS A 29 2.114 -7.944 -9.527 1.00 24.98 N ATOM 0 H LYS A 29 -0.843 -2.047 -7.759 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.482 -4.762 -8.424 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.744 -3.557 -7.746 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.166 -3.635 -6.094 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.817 -5.431 -6.446 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.249 -6.172 -6.201 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -0.078 -6.436 -8.646 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.376 -5.518 -8.983 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.683 -7.358 -7.593 1.00 22.63 H new ATOM 0 HE3 LYS A 29 1.216 -8.314 -7.665 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.122 -8.195 -9.573 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 1.539 -8.770 -9.791 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.921 -7.163 -10.186 1.00 24.98 H new ATOM 471 N ILE A 30 -2.662 -3.848 -5.545 1.00 4.57 N ATOM 472 CA ILE A 30 -3.761 -4.266 -4.625 1.00 5.58 C ATOM 473 C ILE A 30 -5.109 -4.438 -5.304 1.00 7.26 C ATOM 474 O ILE A 30 -5.901 -5.317 -5.055 1.00 9.46 O ATOM 475 CB ILE A 30 -3.743 -3.499 -3.282 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.471 -3.832 -2.534 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.005 -3.807 -2.395 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.240 -2.831 -1.406 1.00 2.00 C ATOM 0 H ILE A 30 -2.202 -2.971 -5.301 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.545 -5.291 -4.324 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.774 -2.432 -3.504 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.535 -4.841 -2.126 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.624 -3.819 -3.220 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.942 -3.243 -1.464 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.908 -3.518 -2.934 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.041 -4.873 -2.172 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.321 -3.084 -0.877 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.154 -1.827 -1.822 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.079 -2.865 -0.711 1.00 2.00 H new ATOM 490 N GLN A 31 -5.457 -3.438 -6.177 1.00 7.06 N ATOM 491 CA GLN A 31 -6.607 -3.634 -6.996 1.00 8.67 C ATOM 492 C GLN A 31 -6.531 -4.937 -7.900 1.00 10.90 C ATOM 493 O GLN A 31 -7.483 -5.732 -7.888 1.00 9.63 O ATOM 494 CB GLN A 31 -6.824 -2.451 -8.005 1.00 9.12 C ATOM 495 CG GLN A 31 -8.045 -2.557 -8.972 1.00 10.76 C ATOM 496 CD GLN A 31 -8.328 -1.255 -9.675 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.381 -0.649 -9.429 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.417 -0.784 -10.561 1.00 14.76 N ATOM 0 H GLN A 31 -4.964 -2.553 -6.299 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.419 -3.714 -6.273 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.926 -1.531 -7.430 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.922 -2.351 -8.609 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.854 -3.334 -9.712 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.927 -2.863 -8.409 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.561 -1.309 -10.740 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.588 0.095 -11.049 1.00 14.76 H new ATOM 507 N ASP A 32 -5.417 -5.284 -8.574 1.00 10.93 N ATOM 508 CA ASP A 32 -5.260 -6.561 -9.196 1.00 14.01 C ATOM 509 C ASP A 32 -5.494 -7.773 -8.301 1.00 14.04 C ATOM 510 O ASP A 32 -6.219 -8.728 -8.660 1.00 13.39 O ATOM 511 CB ASP A 32 -3.942 -6.694 -10.007 1.00 18.01 C ATOM 512 CG ASP A 32 -4.130 -7.631 -11.138 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.124 -7.495 -11.965 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.348 -8.588 -11.177 1.00 25.17 O ATOM 0 H ASP A 32 -4.613 -4.666 -8.688 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.089 -6.579 -9.904 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.637 -5.717 -10.382 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.142 -7.051 -9.359 1.00 18.01 H new ATOM 519 N LYS A 33 -4.853 -7.761 -7.093 1.00 14.22 N ATOM 520 CA LYS A 33 -4.885 -8.886 -6.245 1.00 14.00 C ATOM 521 C LYS A 33 -6.185 -9.068 -5.521 1.00 12.37 C ATOM 522 O LYS A 33 -6.711 -10.186 -5.584 1.00 12.17 O ATOM 523 CB LYS A 33 -3.679 -8.869 -5.252 1.00 18.62 C ATOM 524 CG LYS A 33 -3.634 -10.000 -4.217 1.00 24.00 C ATOM 525 CD LYS A 33 -2.299 -10.338 -3.577 1.00 27.61 C ATOM 526 CE LYS A 33 -1.776 -11.624 -4.185 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.321 -11.703 -4.216 1.00 30.06 N ATOM 0 H LYS A 33 -4.325 -6.968 -6.730 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.793 -9.754 -6.897 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.757 -8.900 -5.833 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.688 -7.918 -4.719 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.331 -9.747 -3.418 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.011 -10.904 -4.696 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.588 -9.528 -3.738 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.415 -10.450 -2.499 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -2.166 -12.469 -3.618 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.159 -11.718 -5.201 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.023 -12.687 -4.059 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.025 -11.380 -5.142 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.076 -11.098 -3.469 1.00 30.06 H new ATOM 541 N GLU A 34 -6.666 -8.001 -4.854 1.00 10.11 N ATOM 542 CA GLU A 34 -7.848 -8.058 -4.014 1.00 10.07 C ATOM 543 C GLU A 34 -9.119 -7.396 -4.596 1.00 9.32 C ATOM 544 O GLU A 34 -10.228 -7.618 -4.166 1.00 11.61 O ATOM 545 CB GLU A 34 -7.503 -7.330 -2.644 1.00 14.77 C ATOM 546 CG GLU A 34 -6.564 -8.040 -1.686 1.00 18.75 C ATOM 547 CD GLU A 34 -7.147 -9.426 -1.419 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.332 -9.447 -0.960 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.550 -10.461 -1.830 1.00 25.19 O ATOM 0 H GLU A 34 -6.234 -7.078 -4.892 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.088 -9.116 -3.908 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.070 -6.358 -2.880 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.439 -7.142 -2.119 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.565 -8.120 -2.116 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.467 -7.479 -0.757 1.00 18.75 H new ATOM 556 N GLY A 35 -8.988 -6.617 -5.734 1.00 7.22 N ATOM 557 CA GLY A 35 -10.117 -5.999 -6.442 1.00 6.29 C ATOM 558 C GLY A 35 -10.433 -4.636 -6.048 1.00 6.93 C ATOM 559 O GLY A 35 -11.304 -4.020 -6.649 1.00 7.41 O ATOM 0 H GLY A 35 -8.085 -6.417 -6.164 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.902 -6.009 -7.511 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.002 -6.617 -6.289 1.00 6.29 H new ATOM 563 N ILE A 36 -9.801 -4.076 -5.006 1.00 5.86 N ATOM 564 CA ILE A 36 -10.284 -2.827 -4.429 1.00 6.07 C ATOM 565 C ILE A 36 -9.838 -1.599 -5.258 1.00 6.36 C ATOM 566 O ILE A 36 -8.607 -1.530 -5.496 1.00 6.18 O ATOM 567 CB ILE A 36 -9.770 -2.634 -2.998 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.008 -3.842 -2.076 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.478 -1.372 -2.421 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.318 -3.855 -0.746 1.00 9.49 C ATOM 0 H ILE A 36 -8.971 -4.464 -4.557 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.372 -2.899 -4.431 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.687 -2.518 -3.039 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.080 -3.920 -1.897 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.709 -4.740 -2.617 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.138 -1.199 -1.400 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.235 -0.505 -3.036 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.557 -1.527 -2.423 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.581 -4.766 -0.209 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.239 -3.820 -0.896 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.632 -2.988 -0.165 1.00 9.49 H new ATOM 582 N PRO A 37 -10.613 -0.592 -5.703 1.00 8.65 N ATOM 583 CA PRO A 37 -10.188 0.652 -6.326 1.00 9.18 C ATOM 584 C PRO A 37 -9.124 1.360 -5.561 1.00 9.85 C ATOM 585 O PRO A 37 -9.240 1.376 -4.360 1.00 8.51 O ATOM 586 CB PRO A 37 -11.416 1.533 -6.306 1.00 11.42 C ATOM 587 CG PRO A 37 -12.567 0.567 -6.502 1.00 9.27 C ATOM 588 CD PRO A 37 -12.041 -0.787 -5.977 1.00 8.33 C ATOM 0 HA PRO A 37 -9.783 0.441 -7.316 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.504 2.072 -5.363 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.383 2.280 -7.099 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.451 0.888 -5.951 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.853 0.500 -7.552 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.573 -1.088 -5.075 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.192 -1.576 -6.714 1.00 8.33 H new ATOM 596 N PRO A 38 -8.022 1.916 -6.127 1.00 8.71 N ATOM 597 CA PRO A 38 -7.112 2.860 -5.498 1.00 9.08 C ATOM 598 C PRO A 38 -7.756 3.954 -4.688 1.00 9.28 C ATOM 599 O PRO A 38 -7.238 4.352 -3.643 1.00 6.50 O ATOM 600 CB PRO A 38 -6.247 3.463 -6.699 1.00 10.31 C ATOM 601 CG PRO A 38 -6.147 2.208 -7.573 1.00 10.81 C ATOM 602 CD PRO A 38 -7.617 1.756 -7.525 1.00 12.00 C ATOM 0 HA PRO A 38 -6.519 2.334 -4.750 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.746 4.290 -7.204 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.273 3.829 -6.374 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.808 2.427 -8.585 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.465 1.463 -7.162 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.237 2.361 -8.186 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.721 0.721 -7.849 1.00 12.00 H new ATOM 610 N ASP A 39 -8.954 4.458 -5.135 1.00 11.20 N ATOM 611 CA ASP A 39 -9.576 5.518 -4.397 1.00 14.96 C ATOM 612 C ASP A 39 -10.273 5.112 -3.083 1.00 13.99 C ATOM 613 O ASP A 39 -10.479 5.915 -2.195 1.00 13.75 O ATOM 614 CB ASP A 39 -10.534 6.342 -5.335 1.00 24.16 C ATOM 615 CG ASP A 39 -9.584 6.932 -6.361 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.553 7.564 -6.016 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.885 6.756 -7.557 1.00 35.55 O ATOM 0 H ASP A 39 -9.456 4.141 -5.964 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.753 6.147 -4.058 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.287 5.707 -5.801 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.067 7.118 -4.786 1.00 24.16 H new ATOM 622 N GLN A 40 -10.429 3.825 -2.945 1.00 11.60 N ATOM 623 CA GLN A 40 -10.820 3.188 -1.771 1.00 10.76 C ATOM 624 C GLN A 40 -9.648 2.680 -0.880 1.00 8.01 C ATOM 625 O GLN A 40 -9.848 2.076 0.181 1.00 8.96 O ATOM 626 CB GLN A 40 -11.886 2.058 -1.953 1.00 11.14 C ATOM 627 CG GLN A 40 -13.199 2.464 -2.665 1.00 14.85 C ATOM 628 CD GLN A 40 -14.418 1.548 -2.268 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.961 0.786 -3.078 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.871 1.584 -0.975 1.00 18.16 N ATOM 0 H GLN A 40 -10.270 3.173 -3.713 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.306 4.004 -1.236 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.429 1.244 -2.515 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.138 1.663 -0.969 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.434 3.500 -2.420 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.051 2.417 -3.744 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.432 2.208 -0.298 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.647 0.987 -0.690 1.00 18.16 H new ATOM 639 N GLN A 41 -8.388 2.902 -1.262 1.00 6.52 N ATOM 640 CA GLN A 41 -7.306 2.396 -0.479 1.00 3.87 C ATOM 641 C GLN A 41 -6.569 3.489 0.286 1.00 4.79 C ATOM 642 O GLN A 41 -5.902 4.304 -0.376 1.00 6.34 O ATOM 643 CB GLN A 41 -6.325 1.635 -1.368 1.00 4.20 C ATOM 644 CG GLN A 41 -6.859 0.335 -2.056 1.00 3.20 C ATOM 645 CD GLN A 41 -5.768 -0.299 -2.897 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.611 -0.485 -2.508 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.139 -0.694 -4.128 1.00 7.13 N ATOM 0 H GLN A 41 -8.115 3.421 -2.096 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.739 1.722 0.260 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.976 2.313 -2.147 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.457 1.368 -0.765 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.202 -0.371 -1.299 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.719 0.573 -2.682 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.095 -0.539 -4.447 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.464 -1.149 -4.743 1.00 7.13 H new ATOM 656 N ARG A 42 -6.468 3.348 1.633 1.00 5.73 N ATOM 657 CA ARG A 42 -5.418 4.064 2.354 1.00 6.97 C ATOM 658 C ARG A 42 -4.351 3.078 2.746 1.00 7.15 C ATOM 659 O ARG A 42 -4.653 2.038 3.240 1.00 7.33 O ATOM 660 CB ARG A 42 -6.005 4.775 3.597 1.00 13.23 C ATOM 661 CG ARG A 42 -6.656 6.108 3.264 1.00 21.27 C ATOM 662 CD ARG A 42 -6.788 7.003 4.510 1.00 26.14 C ATOM 663 NE ARG A 42 -7.309 8.316 4.119 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.422 8.783 4.617 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.321 8.186 5.421 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.692 10.031 4.184 1.00 36.39 N ATOM 0 H ARG A 42 -7.078 2.768 2.209 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.982 4.832 1.715 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.742 4.124 4.067 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.211 4.936 4.326 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.065 6.623 2.507 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.643 5.934 2.834 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.455 6.537 5.236 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.818 7.115 4.994 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.791 8.877 3.443 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.173 7.224 5.726 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.150 8.696 5.726 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.053 10.497 3.540 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.535 10.509 4.501 1.00 36.39 H new ATOM 680 N LEU A 43 -3.096 3.415 2.471 1.00 4.65 N ATOM 681 CA LEU A 43 -1.962 2.651 2.856 1.00 3.51 C ATOM 682 C LEU A 43 -1.162 3.381 3.942 1.00 5.56 C ATOM 683 O LEU A 43 -0.691 4.499 3.755 1.00 4.19 O ATOM 684 CB LEU A 43 -1.076 2.341 1.589 1.00 3.74 C ATOM 685 CG LEU A 43 -1.800 1.566 0.491 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.933 1.458 -0.790 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.255 0.185 0.899 1.00 6.41 C ATOM 0 H LEU A 43 -2.854 4.261 1.955 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.293 1.703 3.281 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.713 3.282 1.175 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.201 1.772 1.902 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.698 2.150 0.291 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.478 0.900 -1.552 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.708 2.457 -1.163 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.003 0.940 -0.557 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.759 -0.295 0.060 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.391 -0.411 1.192 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.944 0.263 1.740 1.00 6.41 H new ATOM 699 N ILE A 44 -0.969 2.728 5.092 1.00 4.58 N ATOM 700 CA ILE A 44 -0.213 3.179 6.231 1.00 5.55 C ATOM 701 C ILE A 44 0.982 2.332 6.432 1.00 5.46 C ATOM 702 O ILE A 44 0.971 1.082 6.294 1.00 6.04 O ATOM 703 CB ILE A 44 -1.145 3.376 7.400 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.308 4.326 7.107 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.482 3.868 8.748 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.405 4.447 8.217 1.00 13.90 C ATOM 0 H ILE A 44 -1.373 1.804 5.247 1.00 4.58 H new ATOM 0 HA ILE A 44 0.224 4.165 6.074 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.498 2.355 7.545 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.899 5.319 6.921 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.790 4.002 6.185 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.250 3.973 9.514 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.260 3.140 9.076 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.002 4.831 8.585 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.174 5.148 7.893 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.855 3.470 8.392 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.951 4.808 9.140 1.00 13.90 H new ATOM 718 N PHE A 45 2.137 2.962 6.790 1.00 6.75 N ATOM 719 CA PHE A 45 3.258 2.287 7.403 1.00 4.70 C ATOM 720 C PHE A 45 4.080 3.296 8.213 1.00 6.34 C ATOM 721 O PHE A 45 4.048 4.488 7.960 1.00 5.45 O ATOM 722 CB PHE A 45 4.086 1.482 6.353 1.00 5.51 C ATOM 723 CG PHE A 45 5.357 0.859 6.773 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.536 1.625 6.655 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.524 -0.475 7.282 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.774 1.099 7.060 1.00 6.64 C ATOM 727 CE2 PHE A 45 6.756 -1.064 7.489 1.00 6.68 C ATOM 728 CZ PHE A 45 7.901 -0.241 7.393 1.00 6.84 C ATOM 0 H PHE A 45 2.291 3.960 6.649 1.00 6.75 H new ATOM 0 HA PHE A 45 2.899 1.534 8.105 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.445 0.692 5.963 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.306 2.153 5.522 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.486 2.625 6.250 1.00 5.87 H new ATOM 0 HD2 PHE A 45 4.638 -1.047 7.515 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.637 1.746 7.113 1.00 6.64 H new ATOM 0 HE2 PHE A 45 6.841 -2.116 7.716 1.00 6.68 H new ATOM 0 HZ PHE A 45 8.880 -0.658 7.580 1.00 6.84 H new ATOM 738 N ALA A 46 4.663 2.750 9.348 1.00 6.53 N ATOM 739 CA ALA A 46 5.499 3.522 10.226 1.00 7.15 C ATOM 740 C ALA A 46 4.743 4.630 10.918 1.00 9.00 C ATOM 741 O ALA A 46 5.316 5.626 11.292 1.00 11.15 O ATOM 742 CB ALA A 46 6.780 4.032 9.558 1.00 8.99 C ATOM 0 H ALA A 46 4.542 1.779 9.635 1.00 6.53 H new ATOM 0 HA ALA A 46 5.823 2.826 10.999 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.362 4.606 10.279 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.370 3.185 9.208 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.521 4.668 8.712 1.00 8.99 H new ATOM 748 N GLY A 47 3.412 4.487 11.124 1.00 9.35 N ATOM 749 CA GLY A 47 2.348 5.332 11.692 1.00 11.68 C ATOM 750 C GLY A 47 1.900 6.383 10.663 1.00 11.14 C ATOM 751 O GLY A 47 0.970 7.141 10.990 1.00 13.93 O ATOM 0 H GLY A 47 2.992 3.603 10.836 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.499 4.714 11.984 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.708 5.826 12.594 1.00 11.68 H new ATOM 755 N LYS A 48 2.514 6.442 9.512 1.00 10.47 N ATOM 756 CA LYS A 48 2.361 7.509 8.511 1.00 8.82 C ATOM 757 C LYS A 48 1.390 7.070 7.443 1.00 7.68 C ATOM 758 O LYS A 48 1.317 5.901 7.100 1.00 6.47 O ATOM 759 CB LYS A 48 3.638 7.827 7.766 1.00 9.74 C ATOM 760 CG LYS A 48 4.746 8.518 8.649 1.00 14.14 C ATOM 761 CD LYS A 48 6.133 8.703 7.960 1.00 16.32 C ATOM 762 CE LYS A 48 6.903 7.363 7.966 1.00 20.04 C ATOM 763 NZ LYS A 48 8.290 7.557 7.585 1.00 23.92 N ATOM 0 H LYS A 48 3.171 5.720 9.215 1.00 10.47 H new ATOM 0 HA LYS A 48 2.031 8.382 9.074 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.043 6.904 7.351 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.402 8.478 6.924 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.381 9.497 8.960 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.885 7.927 9.555 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.997 9.050 6.936 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.710 9.467 8.482 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.854 6.916 8.959 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.428 6.664 7.278 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.785 6.642 7.597 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.334 7.962 6.628 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.747 8.206 8.257 1.00 23.92 H new ATOM 777 N GLN A 49 0.593 7.931 6.765 1.00 8.89 N ATOM 778 CA GLN A 49 -0.138 7.600 5.578 1.00 7.18 C ATOM 779 C GLN A 49 0.738 7.748 4.351 1.00 8.23 C ATOM 780 O GLN A 49 1.382 8.803 4.207 1.00 9.70 O ATOM 781 CB GLN A 49 -1.363 8.524 5.426 1.00 11.67 C ATOM 782 CG GLN A 49 -2.372 8.221 6.552 1.00 15.82 C ATOM 783 CD GLN A 49 -3.633 9.120 6.398 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.764 8.680 6.266 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.460 10.437 6.612 1.00 20.67 N ATOM 0 H GLN A 49 0.456 8.897 7.061 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.466 6.564 5.667 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.053 9.568 5.471 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.830 8.371 4.453 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.659 7.170 6.520 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.908 8.395 7.523 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.520 10.816 6.724 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.269 11.056 6.662 1.00 20.67 H new ATOM 794 N LEU A 50 0.830 6.686 3.513 1.00 6.51 N ATOM 795 CA LEU A 50 1.804 6.716 2.389 1.00 7.41 C ATOM 796 C LEU A 50 1.163 7.375 1.149 1.00 8.27 C ATOM 797 O LEU A 50 0.155 6.758 0.682 1.00 8.34 O ATOM 798 CB LEU A 50 2.217 5.241 2.029 1.00 7.13 C ATOM 799 CG LEU A 50 2.791 4.363 3.130 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.947 2.904 2.709 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.151 4.863 3.743 1.00 9.11 C ATOM 0 H LEU A 50 0.272 5.835 3.584 1.00 6.51 H new ATOM 0 HA LEU A 50 2.680 7.292 2.689 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.337 4.738 1.628 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.951 5.288 1.225 1.00 7.13 H new ATOM 0 HG LEU A 50 2.036 4.441 3.912 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.361 2.329 3.537 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.973 2.498 2.436 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.619 2.842 1.853 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.477 4.170 4.519 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.907 4.912 2.959 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.012 5.854 4.176 1.00 9.11 H new ATOM 813 N GLU A 51 1.711 8.481 0.597 1.00 9.43 N ATOM 814 CA GLU A 51 1.184 9.284 -0.564 1.00 11.90 C ATOM 815 C GLU A 51 1.552 8.560 -1.844 1.00 11.49 C ATOM 816 O GLU A 51 2.668 8.174 -2.061 1.00 9.88 O ATOM 817 CB GLU A 51 1.893 10.660 -0.553 1.00 16.56 C ATOM 818 CG GLU A 51 1.541 11.681 -1.606 1.00 26.06 C ATOM 819 CD GLU A 51 2.104 13.052 -1.263 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.528 13.723 -0.372 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.197 13.349 -1.853 1.00 32.13 O ATOM 0 H GLU A 51 2.581 8.871 0.959 1.00 9.43 H new ATOM 0 HA GLU A 51 0.103 9.409 -0.495 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.708 11.116 0.420 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.965 10.476 -0.620 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.930 11.358 -2.572 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.457 11.746 -1.704 1.00 26.06 H new ATOM 828 N ASP A 52 0.501 8.390 -2.620 1.00 12.71 N ATOM 829 CA ASP A 52 0.458 7.710 -3.891 1.00 16.56 C ATOM 830 C ASP A 52 1.608 7.969 -4.793 1.00 15.83 C ATOM 831 O ASP A 52 2.195 7.092 -5.413 1.00 17.21 O ATOM 832 CB ASP A 52 -0.867 8.116 -4.510 1.00 21.05 C ATOM 833 CG ASP A 52 -2.041 7.813 -3.609 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.428 8.474 -2.651 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.629 6.752 -4.008 1.00 28.37 O ATOM 0 H ASP A 52 -0.414 8.753 -2.354 1.00 12.71 H new ATOM 0 HA ASP A 52 0.539 6.635 -3.733 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.849 9.183 -4.732 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.997 7.595 -5.459 1.00 21.05 H new ATOM 840 N GLY A 53 1.976 9.249 -5.042 1.00 15.00 N ATOM 841 CA GLY A 53 2.964 9.687 -6.052 1.00 11.77 C ATOM 842 C GLY A 53 4.391 9.519 -5.585 1.00 11.10 C ATOM 843 O GLY A 53 5.319 9.937 -6.266 1.00 11.25 O ATOM 0 H GLY A 53 1.577 10.032 -4.525 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.817 9.116 -6.969 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.787 10.734 -6.296 1.00 11.77 H new ATOM 847 N ARG A 54 4.602 9.070 -4.334 1.00 8.53 N ATOM 848 CA ARG A 54 5.928 8.834 -3.772 1.00 9.05 C ATOM 849 C ARG A 54 6.376 7.379 -3.977 1.00 8.96 C ATOM 850 O ARG A 54 5.585 6.594 -4.422 1.00 11.60 O ATOM 851 CB ARG A 54 6.005 9.197 -2.273 1.00 7.97 C ATOM 852 CG ARG A 54 5.609 10.712 -2.062 1.00 9.62 C ATOM 853 CD ARG A 54 6.168 11.223 -0.703 1.00 12.20 C ATOM 854 NE ARG A 54 5.256 12.331 -0.347 1.00 18.23 N ATOM 855 CZ ARG A 54 5.317 12.987 0.823 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.313 12.639 1.660 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.578 14.074 1.025 1.00 23.38 N ATOM 0 H ARG A 54 3.843 8.861 -3.685 1.00 8.53 H new ATOM 0 HA ARG A 54 6.607 9.493 -4.313 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.336 8.555 -1.700 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.014 9.021 -1.899 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.004 11.317 -2.878 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.524 10.819 -2.082 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.161 10.439 0.054 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.198 11.566 -0.797 1.00 12.20 H new ATOM 0 HE ARG A 54 4.546 12.611 -1.023 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.973 11.910 1.391 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.407 13.105 2.563 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.960 14.414 0.289 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.629 14.567 1.916 1.00 23.38 H new ATOM 871 N THR A 55 7.663 6.976 -3.724 1.00 9.05 N ATOM 872 CA THR A 55 8.122 5.662 -4.057 1.00 9.03 C ATOM 873 C THR A 55 8.382 4.964 -2.776 1.00 8.15 C ATOM 874 O THR A 55 8.568 5.586 -1.730 1.00 5.91 O ATOM 875 CB THR A 55 9.336 5.669 -4.993 1.00 11.15 C ATOM 876 OG1 THR A 55 10.448 6.308 -4.415 1.00 11.95 O ATOM 877 CG2 THR A 55 8.999 6.479 -6.273 1.00 11.71 C ATOM 0 H THR A 55 8.369 7.570 -3.290 1.00 9.05 H new ATOM 0 HA THR A 55 7.361 5.131 -4.629 1.00 9.03 H new ATOM 0 HB THR A 55 9.571 4.626 -5.204 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.200 6.289 -5.044 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.862 6.484 -6.938 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.151 6.020 -6.782 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.746 7.503 -5.999 1.00 11.71 H new ATOM 885 N LEU A 56 8.459 3.598 -2.845 1.00 6.91 N ATOM 886 CA LEU A 56 8.809 2.777 -1.702 1.00 8.29 C ATOM 887 C LEU A 56 10.100 3.146 -1.025 1.00 8.05 C ATOM 888 O LEU A 56 10.216 3.268 0.216 1.00 10.17 O ATOM 889 CB LEU A 56 8.780 1.346 -2.139 1.00 6.60 C ATOM 890 CG LEU A 56 7.330 0.800 -2.320 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.319 -0.371 -3.346 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.872 0.298 -0.961 1.00 8.64 C ATOM 0 H LEU A 56 8.277 3.067 -3.697 1.00 6.91 H new ATOM 0 HA LEU A 56 8.069 2.956 -0.922 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.321 1.247 -3.080 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.304 0.735 -1.404 1.00 6.60 H new ATOM 0 HG LEU A 56 6.668 1.581 -2.695 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.301 -0.743 -3.463 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.688 -0.015 -4.308 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.960 -1.176 -2.986 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.858 -0.095 -1.041 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.541 -0.492 -0.620 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.887 1.120 -0.245 1.00 8.64 H new ATOM 904 N SER A 57 11.113 3.458 -1.880 1.00 8.92 N ATOM 905 CA SER A 57 12.454 3.869 -1.493 1.00 9.00 C ATOM 906 C SER A 57 12.412 5.126 -0.725 1.00 9.44 C ATOM 907 O SER A 57 12.997 5.218 0.386 1.00 10.91 O ATOM 908 CB SER A 57 13.419 3.961 -2.720 1.00 10.32 C ATOM 909 OG SER A 57 14.733 4.421 -2.393 1.00 13.59 O ATOM 0 H SER A 57 10.993 3.423 -2.892 1.00 8.92 H new ATOM 0 HA SER A 57 12.863 3.096 -0.843 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.494 2.978 -3.184 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.984 4.631 -3.462 1.00 10.32 H new ATOM 0 HG SER A 57 15.280 4.452 -3.205 1.00 13.59 H new ATOM 915 N ASP A 58 11.613 6.137 -1.165 1.00 9.11 N ATOM 916 CA ASP A 58 11.509 7.374 -0.459 1.00 7.91 C ATOM 917 C ASP A 58 11.008 7.163 0.955 1.00 9.12 C ATOM 918 O ASP A 58 11.427 7.819 1.931 1.00 8.61 O ATOM 919 CB ASP A 58 10.517 8.399 -1.216 1.00 8.41 C ATOM 920 CG ASP A 58 10.611 9.820 -0.765 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.749 10.306 -0.797 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.574 10.409 -0.406 1.00 11.70 O ATOM 0 H ASP A 58 11.044 6.086 -2.010 1.00 9.11 H new ATOM 0 HA ASP A 58 12.512 7.800 -0.425 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.725 8.359 -2.285 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.491 8.057 -1.078 1.00 8.41 H new ATOM 927 N TYR A 59 9.966 6.342 1.203 1.00 7.97 N ATOM 928 CA TYR A 59 9.358 6.153 2.529 1.00 8.45 C ATOM 929 C TYR A 59 10.104 5.124 3.359 1.00 10.98 C ATOM 930 O TYR A 59 9.585 4.713 4.406 1.00 12.95 O ATOM 931 CB TYR A 59 7.922 5.521 2.290 1.00 7.94 C ATOM 932 CG TYR A 59 6.971 6.634 2.090 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.746 7.581 3.109 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.173 6.723 0.954 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.836 8.661 2.944 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.249 7.712 0.827 1.00 6.52 C ATOM 937 CZ TYR A 59 5.078 8.659 1.836 1.00 6.76 C ATOM 938 OH TYR A 59 4.016 9.569 1.844 1.00 7.63 O ATOM 0 H TYR A 59 9.520 5.785 0.474 1.00 7.97 H new ATOM 0 HA TYR A 59 9.358 7.115 3.042 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.932 4.865 1.419 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.625 4.912 3.144 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.280 7.484 4.042 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.289 5.997 0.163 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.758 9.449 3.678 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.641 7.765 -0.064 1.00 6.52 H new ATOM 0 HH TYR A 59 4.198 10.289 1.205 1.00 7.63 H new ATOM 948 N ASN A 60 11.287 4.648 2.949 1.00 12.38 N ATOM 949 CA ASN A 60 12.149 3.775 3.665 1.00 13.94 C ATOM 950 C ASN A 60 11.444 2.424 3.843 1.00 14.16 C ATOM 951 O ASN A 60 11.448 1.787 4.898 1.00 14.26 O ATOM 952 CB ASN A 60 12.817 4.445 4.918 1.00 19.23 C ATOM 953 CG ASN A 60 13.512 5.793 4.594 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.017 5.879 3.515 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.703 6.684 5.605 1.00 24.09 N ATOM 0 H ASN A 60 11.670 4.898 2.037 1.00 12.38 H new ATOM 0 HA ASN A 60 13.047 3.550 3.090 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.057 4.610 5.682 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.550 3.758 5.341 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.312 7.490 5.466 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.237 6.545 6.502 1.00 24.09 H new ATOM 962 N ILE A 61 10.762 1.929 2.790 1.00 11.08 N ATOM 963 CA ILE A 61 10.132 0.665 2.697 1.00 11.78 C ATOM 964 C ILE A 61 11.031 -0.311 1.960 1.00 13.74 C ATOM 965 O ILE A 61 11.349 -0.173 0.788 1.00 14.60 O ATOM 966 CB ILE A 61 8.736 0.692 2.074 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.818 1.714 2.863 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.109 -0.669 2.031 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.502 2.110 2.242 1.00 11.42 C ATOM 0 H ILE A 61 10.649 2.472 1.934 1.00 11.08 H new ATOM 0 HA ILE A 61 9.978 0.333 3.724 1.00 11.78 H new ATOM 0 HB ILE A 61 8.836 1.023 1.040 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.609 1.287 3.844 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.396 2.623 3.028 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.119 -0.599 1.580 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.732 -1.338 1.437 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.020 -1.061 3.044 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.987 2.813 2.897 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.683 2.581 1.276 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.883 1.223 2.104 1.00 11.42 H new ATOM 981 N GLN A 62 11.576 -1.353 2.637 1.00 13.97 N ATOM 982 CA GLN A 62 12.545 -2.281 2.034 1.00 15.52 C ATOM 983 C GLN A 62 11.927 -3.609 1.938 1.00 13.94 C ATOM 984 O GLN A 62 10.766 -3.847 2.243 1.00 12.15 O ATOM 985 CB GLN A 62 13.785 -2.327 2.936 1.00 19.53 C ATOM 986 CG GLN A 62 14.636 -1.064 3.094 1.00 26.38 C ATOM 987 CD GLN A 62 15.826 -1.458 3.899 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.689 -2.097 4.939 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.069 -1.104 3.477 1.00 32.71 N ATOM 0 H GLN A 62 11.353 -1.566 3.609 1.00 13.97 H new ATOM 0 HA GLN A 62 12.836 -1.956 1.035 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.457 -2.629 3.931 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.435 -3.117 2.561 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.937 -0.674 2.122 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.073 -0.276 3.593 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.182 -0.573 2.613 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.888 -1.369 4.024 1.00 32.71 H new ATOM 998 N LYS A 63 12.727 -4.638 1.593 1.00 11.73 N ATOM 999 CA LYS A 63 12.346 -6.030 1.501 1.00 11.97 C ATOM 1000 C LYS A 63 11.840 -6.656 2.826 1.00 10.41 C ATOM 1001 O LYS A 63 12.360 -6.359 3.932 1.00 9.59 O ATOM 1002 CB LYS A 63 13.523 -6.800 0.910 1.00 13.73 C ATOM 1003 CG LYS A 63 14.755 -6.851 1.867 1.00 16.98 C ATOM 1004 CD LYS A 63 15.969 -7.531 1.295 1.00 20.19 C ATOM 1005 CE LYS A 63 17.076 -7.740 2.307 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.689 -6.427 2.784 1.00 25.97 N ATOM 0 H LYS A 63 13.710 -4.493 1.361 1.00 11.73 H new ATOM 0 HA LYS A 63 11.475 -6.096 0.849 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.206 -7.817 0.679 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.819 -6.336 -0.031 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.024 -5.832 2.145 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.465 -7.366 2.783 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.675 -8.497 0.885 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.353 -6.936 0.466 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.681 -8.285 3.164 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.855 -8.361 1.865 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.441 -6.626 3.475 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.091 -5.916 1.972 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.954 -5.843 3.231 1.00 25.97 H new ATOM 1020 N GLU A 64 10.673 -7.388 2.730 1.00 10.04 N ATOM 1021 CA GLU A 64 9.991 -7.985 3.895 1.00 10.94 C ATOM 1022 C GLU A 64 9.619 -6.977 4.966 1.00 9.74 C ATOM 1023 O GLU A 64 9.834 -7.150 6.192 1.00 9.42 O ATOM 1024 CB GLU A 64 10.785 -9.192 4.450 1.00 18.31 C ATOM 1025 CG GLU A 64 11.051 -10.267 3.343 1.00 24.16 C ATOM 1026 CD GLU A 64 12.177 -11.222 3.679 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.841 -11.178 4.750 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.312 -12.200 2.874 1.00 32.61 O ATOM 0 H GLU A 64 10.200 -7.567 1.844 1.00 10.04 H new ATOM 0 HA GLU A 64 9.035 -8.364 3.534 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.735 -8.846 4.858 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.231 -9.645 5.272 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.138 -10.839 3.178 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.283 -9.761 2.406 1.00 24.16 H new ATOM 1035 N SER A 65 8.898 -5.910 4.506 1.00 6.85 N ATOM 1036 CA SER A 65 8.268 -4.867 5.314 1.00 6.90 C ATOM 1037 C SER A 65 6.832 -5.336 5.562 1.00 4.72 C ATOM 1038 O SER A 65 6.202 -5.928 4.697 1.00 3.91 O ATOM 1039 CB SER A 65 8.208 -3.512 4.560 1.00 7.28 C ATOM 1040 OG SER A 65 9.485 -2.898 4.511 1.00 10.56 O ATOM 0 H SER A 65 8.744 -5.765 3.508 1.00 6.85 H new ATOM 0 HA SER A 65 8.838 -4.714 6.230 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.839 -3.672 3.547 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.500 -2.847 5.056 1.00 7.28 H new ATOM 0 HG SER A 65 9.975 -3.225 3.728 1.00 10.56 H new ATOM 1046 N THR A 66 6.242 -5.101 6.763 1.00 4.48 N ATOM 1047 CA THR A 66 4.802 -5.400 7.007 1.00 3.80 C ATOM 1048 C THR A 66 4.054 -4.100 7.079 1.00 4.60 C ATOM 1049 O THR A 66 4.100 -3.399 8.099 1.00 5.33 O ATOM 1050 CB THR A 66 4.624 -6.168 8.376 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.265 -7.470 8.265 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.136 -6.532 8.650 1.00 3.40 C ATOM 0 H THR A 66 6.731 -4.711 7.569 1.00 4.48 H new ATOM 0 HA THR A 66 4.420 -6.024 6.199 1.00 3.80 H new ATOM 0 HB THR A 66 5.031 -5.519 9.151 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.164 -7.958 9.109 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.060 -7.059 9.601 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.540 -5.620 8.691 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.765 -7.172 7.850 1.00 3.40 H new ATOM 1060 N LEU A 67 3.352 -3.754 5.998 1.00 4.17 N ATOM 1061 CA LEU A 67 2.583 -2.548 5.811 1.00 3.85 C ATOM 1062 C LEU A 67 1.053 -2.755 6.166 1.00 3.80 C ATOM 1063 O LEU A 67 0.605 -3.867 6.360 1.00 5.54 O ATOM 1064 CB LEU A 67 2.517 -2.192 4.300 1.00 7.18 C ATOM 1065 CG LEU A 67 3.770 -2.118 3.460 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.383 -1.457 2.171 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.863 -1.227 4.047 1.00 11.66 C ATOM 0 H LEU A 67 3.311 -4.361 5.179 1.00 4.17 H new ATOM 0 HA LEU A 67 3.065 -1.799 6.439 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.860 -2.923 3.829 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.023 -1.223 4.222 1.00 7.18 H new ATOM 0 HG LEU A 67 4.157 -3.133 3.376 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.258 -1.379 1.525 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.616 -2.051 1.673 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.993 -0.460 2.376 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.728 -1.228 3.384 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.486 -0.209 4.151 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.156 -1.607 5.026 1.00 11.66 H new ATOM 1079 N HIS A 68 0.285 -1.620 6.177 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.053 -1.585 6.635 1.00 4.17 C ATOM 1081 C HIS A 68 -1.935 -1.152 5.493 1.00 5.32 C ATOM 1082 O HIS A 68 -1.569 -0.162 4.888 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.327 -0.628 7.843 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.534 -1.178 9.011 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.779 -0.871 9.125 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.746 -2.315 9.729 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.298 -1.786 9.978 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.426 -2.687 10.357 1.00 16.30 N ATOM 0 H HIS A 68 0.628 -0.715 5.853 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.267 -2.592 6.992 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.019 0.391 7.609 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.391 -0.593 8.078 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.685 -2.844 9.797 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.325 -1.774 10.311 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.578 -3.483 10.976 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.076 -1.849 5.198 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.038 -1.389 4.247 1.00 3.97 C ATOM 1098 C LEU A 69 -5.416 -1.216 4.893 1.00 5.07 C ATOM 1099 O LEU A 69 -5.967 -2.132 5.507 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.103 -2.488 3.057 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.382 -2.530 2.146 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.561 -1.185 1.420 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.480 -3.708 1.196 1.00 9.96 C ATOM 0 H LEU A 69 -3.318 -2.739 5.633 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.745 -0.414 3.858 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.240 -2.328 2.410 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -3.985 -3.473 3.508 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.216 -2.693 2.829 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.451 -1.226 0.792 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.672 -0.387 2.154 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.687 -0.988 0.799 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.401 -3.634 0.618 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.626 -3.702 0.519 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.484 -4.637 1.767 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.954 0.037 4.754 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.210 0.401 5.448 1.00 6.26 C ATOM 1117 C VAL A 70 -8.211 0.830 4.378 1.00 9.22 C ATOM 1118 O VAL A 70 -7.989 1.742 3.596 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.951 1.561 6.353 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.189 2.141 6.992 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.871 1.165 7.505 1.00 8.54 C ATOM 0 H VAL A 70 -5.547 0.780 4.186 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.589 -0.438 6.031 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.546 2.341 5.708 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.910 2.978 7.632 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.870 2.490 6.216 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.682 1.375 7.590 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.698 2.025 8.152 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.259 0.337 8.098 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.932 0.868 7.037 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.420 0.278 4.430 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.494 0.743 3.543 1.00 16.06 C ATOM 1133 C LEU A 71 -10.837 2.198 3.703 1.00 18.09 C ATOM 1134 O LEU A 71 -10.993 2.728 4.784 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.664 -0.203 3.633 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.668 -0.056 2.486 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.086 -0.491 1.146 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.906 -0.844 2.840 1.00 19.57 C ATOM 0 H LEU A 71 -9.683 -0.478 5.062 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.130 0.712 2.516 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.291 -1.227 3.648 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.180 -0.038 4.579 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.921 0.997 2.364 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.837 -0.367 0.366 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.215 0.121 0.912 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.789 -1.538 1.201 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.637 -0.754 2.036 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.643 -1.893 2.976 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.333 -0.455 3.764 1.00 19.57 H new