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 6 LYS NZ :NH3+ 152:sc= 0.824 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 169:sc= 0.717 USER MOD Single : A 1 MET CE :methyl -153:sc= -0.1 (180deg=-0.651) USER MOD Single : A 1 MET N :NH3+ 168:sc= 0.942 (180deg=0.849) USER MOD Single : A 2 GLN : amide:sc=-6.23e-05 X(o=-6.2e-05,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 1.05 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.068 USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 1.13 (180deg=0.928) USER MOD Single : A 14 THR OG1 : rot -83:sc= 0.263 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0279 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00101 USER MOD Single : A 25 ASN : amide:sc= -0.656 K(o=-0.66,f=-1.8!) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= 2.21 (180deg=1.69) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.495 X(o=-0.49,f=-0.061) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.44) USER MOD Single : A 41 GLN : amide:sc= -0.421 K(o=-0.42,f=-5.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -79:sc= 0.914 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 165:sc= 0.478 USER MOD Single : A 60 ASN : amide:sc= -0.375 X(o=-0.37,f=-0.37) USER MOD Single : A 62 GLN : amide:sc= -0.012 K(o=-0.012,f=-1.2) USER MOD Single : A 63 LYS NZ :NH3+ 179:sc= 1.23 (180deg=1.21) USER MOD Single : A 65 SER OG : rot 91:sc= 0.983 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.087 4.962 -3.170 1.00 9.67 N ATOM 2 CA MET A 1 -12.618 5.241 -1.794 1.00 10.38 C ATOM 3 C MET A 1 -11.262 5.859 -1.781 1.00 9.62 C ATOM 4 O MET A 1 -10.490 5.568 -2.694 1.00 9.62 O ATOM 5 CB MET A 1 -12.720 4.001 -0.890 1.00 13.77 C ATOM 6 CG MET A 1 -11.730 2.849 -1.070 1.00 16.29 C ATOM 7 SD MET A 1 -11.874 1.654 0.293 1.00 17.17 S ATOM 8 CE MET A 1 -10.691 0.545 -0.522 1.00 16.11 C ATOM 0 H1 MET A 1 -13.931 4.355 -3.133 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.324 5.857 -3.644 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.336 4.478 -3.701 1.00 9.67 H new ATOM 0 HA MET A 1 -13.292 5.984 -1.368 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.638 4.343 0.142 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.723 3.591 -1.011 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.917 2.348 -2.020 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.713 3.240 -1.111 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.886 -0.483 -0.216 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.799 0.629 -1.603 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.676 0.822 -0.237 1.00 16.11 H new ATOM 20 N GLN A 2 -10.886 6.722 -0.821 1.00 9.27 N ATOM 21 CA GLN A 2 -9.549 7.156 -0.559 1.00 9.07 C ATOM 22 C GLN A 2 -8.822 6.417 0.512 1.00 8.72 C ATOM 23 O GLN A 2 -9.456 6.099 1.517 1.00 8.22 O ATOM 24 CB GLN A 2 -9.341 8.676 -0.458 1.00 14.46 C ATOM 25 CG GLN A 2 -9.715 9.341 0.868 1.00 17.01 C ATOM 26 CD GLN A 2 -9.954 10.835 0.700 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.159 11.654 1.160 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.081 11.208 0.038 1.00 19.49 N ATOM 0 H GLN A 2 -11.562 7.145 -0.185 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.065 6.863 -1.491 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -8.291 8.888 -0.659 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.920 9.151 -1.250 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.613 8.872 1.270 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -8.918 9.179 1.594 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.715 10.499 -0.329 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.292 12.197 -0.092 1.00 19.49 H new ATOM 37 N ILE A 3 -7.498 6.214 0.394 1.00 5.87 N ATOM 38 CA ILE A 3 -6.708 5.611 1.421 1.00 5.07 C ATOM 39 C ILE A 3 -5.467 6.436 1.430 1.00 4.01 C ATOM 40 O ILE A 3 -5.141 7.178 0.505 1.00 4.61 O ATOM 41 CB ILE A 3 -6.449 4.140 1.279 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.648 3.791 0.014 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.773 3.362 1.184 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.349 2.297 -0.105 1.00 10.83 C ATOM 0 H ILE A 3 -6.964 6.475 -0.435 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.241 5.617 2.372 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.876 3.863 2.163 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.205 4.116 -0.864 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.709 4.345 0.019 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.563 2.297 1.082 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.360 3.531 2.087 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.336 3.706 0.316 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.782 2.111 -1.017 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.766 1.973 0.757 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.285 1.740 -0.140 1.00 10.83 H new ATOM 56 N PHE A 4 -4.712 6.194 2.516 1.00 4.55 N ATOM 57 CA PHE A 4 -3.469 6.878 2.696 1.00 4.68 C ATOM 58 C PHE A 4 -2.388 5.859 2.816 1.00 5.30 C ATOM 59 O PHE A 4 -2.621 4.812 3.418 1.00 5.58 O ATOM 60 CB PHE A 4 -3.479 7.708 3.990 1.00 4.83 C ATOM 61 CG PHE A 4 -4.536 8.759 4.025 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.694 9.619 2.964 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.428 8.875 5.065 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.758 10.486 2.898 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.436 9.810 5.070 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.603 10.624 3.975 1.00 8.90 C ATOM 0 H PHE A 4 -4.955 5.537 3.257 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.309 7.542 1.846 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.618 7.038 4.839 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.505 8.182 4.114 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.967 9.613 2.166 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.333 8.207 5.909 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -5.931 11.060 2.000 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.089 9.904 5.925 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.389 11.364 3.960 1.00 8.90 H new ATOM 76 N VAL A 5 -1.177 6.142 2.304 1.00 4.44 N ATOM 77 CA VAL A 5 -0.019 5.307 2.387 1.00 3.87 C ATOM 78 C VAL A 5 1.031 6.222 2.915 1.00 4.93 C ATOM 79 O VAL A 5 1.430 7.154 2.218 1.00 6.84 O ATOM 80 CB VAL A 5 0.356 4.768 1.038 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.681 3.994 1.146 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.793 3.817 0.661 1.00 9.13 C ATOM 0 H VAL A 5 -0.996 7.010 1.800 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.171 4.430 3.017 1.00 3.87 H new ATOM 0 HB VAL A 5 0.495 5.552 0.293 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.954 3.602 0.166 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.465 4.663 1.501 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.564 3.168 1.847 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.596 3.378 -0.317 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.869 3.025 1.406 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.730 4.373 0.627 1.00 9.13 H new ATOM 92 N LYS A 6 1.499 6.029 4.161 1.00 6.04 N ATOM 93 CA LYS A 6 2.509 6.804 4.813 1.00 6.12 C ATOM 94 C LYS A 6 3.799 6.067 4.931 1.00 6.57 C ATOM 95 O LYS A 6 3.923 4.883 5.240 1.00 5.76 O ATOM 96 CB LYS A 6 2.061 7.224 6.223 1.00 7.45 C ATOM 97 CG LYS A 6 2.863 8.467 6.614 1.00 11.12 C ATOM 98 CD LYS A 6 2.674 8.822 8.090 1.00 14.54 C ATOM 99 CE LYS A 6 1.267 9.163 8.585 1.00 18.84 C ATOM 100 NZ LYS A 6 0.608 10.326 7.951 1.00 20.55 N ATOM 0 H LYS A 6 1.146 5.278 4.754 1.00 6.04 H new ATOM 0 HA LYS A 6 2.661 7.685 4.190 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.992 7.438 6.237 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.234 6.417 6.935 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.921 8.295 6.414 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.554 9.309 5.995 1.00 11.12 H new ATOM 0 HD2 LYS A 6 3.039 7.983 8.682 1.00 14.54 H new ATOM 0 HD3 LYS A 6 3.318 9.673 8.311 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.632 8.289 8.438 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.317 9.343 9.659 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.424 10.198 7.979 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.864 11.193 8.465 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.920 10.405 6.962 1.00 20.55 H new ATOM 114 N THR A 7 4.902 6.788 4.663 1.00 7.41 N ATOM 115 CA THR A 7 6.223 6.245 4.587 1.00 7.48 C ATOM 116 C THR A 7 6.674 6.093 5.999 1.00 8.75 C ATOM 117 O THR A 7 5.937 6.210 6.977 1.00 8.58 O ATOM 118 CB THR A 7 7.236 7.070 3.849 1.00 9.61 C ATOM 119 OG1 THR A 7 7.368 8.400 4.330 1.00 11.78 O ATOM 120 CG2 THR A 7 6.798 7.277 2.389 1.00 9.17 C ATOM 0 H THR A 7 4.872 7.793 4.492 1.00 7.41 H new ATOM 0 HA THR A 7 6.162 5.318 4.017 1.00 7.48 H new ATOM 0 HB THR A 7 8.164 6.512 3.976 1.00 9.61 H new ATOM 0 HG1 THR A 7 8.045 8.873 3.802 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.543 7.877 1.867 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.703 6.309 1.897 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.837 7.792 2.367 1.00 9.17 H new ATOM 128 N LEU A 8 7.988 5.865 6.179 1.00 9.84 N ATOM 129 CA LEU A 8 8.613 5.836 7.465 1.00 14.15 C ATOM 130 C LEU A 8 8.896 7.231 7.906 1.00 17.37 C ATOM 131 O LEU A 8 8.628 7.608 9.045 1.00 17.01 O ATOM 132 CB LEU A 8 9.924 5.036 7.380 1.00 16.63 C ATOM 133 CG LEU A 8 10.850 5.021 8.608 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.301 4.272 9.834 1.00 18.59 C ATOM 135 CD2 LEU A 8 12.284 4.618 8.223 1.00 19.31 C ATOM 0 H LEU A 8 8.634 5.696 5.408 1.00 9.84 H new ATOM 0 HA LEU A 8 7.950 5.358 8.186 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.668 4.003 7.144 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.496 5.424 6.537 1.00 16.63 H new ATOM 0 HG LEU A 8 10.888 6.052 8.959 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.028 4.320 10.645 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.368 4.735 10.155 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.118 3.230 9.572 1.00 18.59 H new ATOM 0 HD21 LEU A 8 12.913 4.617 9.113 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.276 3.621 7.783 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.680 5.330 7.499 1.00 19.31 H new ATOM 147 N THR A 9 9.477 7.998 6.967 1.00 18.33 N ATOM 148 CA THR A 9 10.053 9.300 7.106 1.00 19.24 C ATOM 149 C THR A 9 8.960 10.305 7.232 1.00 19.48 C ATOM 150 O THR A 9 9.216 11.316 7.883 1.00 23.14 O ATOM 151 CB THR A 9 10.795 9.690 5.861 1.00 18.97 C ATOM 152 OG1 THR A 9 11.262 8.554 5.148 1.00 20.24 O ATOM 153 CG2 THR A 9 12.017 10.539 6.250 1.00 19.70 C ATOM 0 H THR A 9 9.550 7.667 6.005 1.00 18.33 H new ATOM 0 HA THR A 9 10.714 9.275 7.973 1.00 19.24 H new ATOM 0 HB THR A 9 10.106 10.246 5.225 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.738 8.846 4.343 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.562 10.826 5.351 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.685 11.435 6.775 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.671 9.958 6.900 1.00 19.70 H new ATOM 161 N GLY A 10 7.743 10.213 6.666 1.00 19.43 N ATOM 162 CA GLY A 10 6.657 11.119 6.879 1.00 18.74 C ATOM 163 C GLY A 10 6.137 11.786 5.653 1.00 17.62 C ATOM 164 O GLY A 10 5.819 12.973 5.705 1.00 19.74 O ATOM 0 H GLY A 10 7.504 9.460 6.021 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.839 10.576 7.352 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.978 11.887 7.582 1.00 18.74 H new ATOM 168 N LYS A 11 5.997 11.030 4.549 1.00 13.56 N ATOM 169 CA LYS A 11 5.297 11.447 3.374 1.00 11.91 C ATOM 170 C LYS A 11 4.065 10.611 3.426 1.00 10.18 C ATOM 171 O LYS A 11 4.155 9.406 3.660 1.00 9.10 O ATOM 172 CB LYS A 11 6.139 11.213 2.109 1.00 13.43 C ATOM 173 CG LYS A 11 5.605 11.932 0.869 1.00 16.69 C ATOM 174 CD LYS A 11 6.740 12.097 -0.144 1.00 17.92 C ATOM 175 CE LYS A 11 6.467 12.874 -1.434 1.00 20.81 C ATOM 176 NZ LYS A 11 5.257 12.383 -2.129 1.00 21.93 N ATOM 0 H LYS A 11 6.387 10.091 4.472 1.00 13.56 H new ATOM 0 HA LYS A 11 5.074 12.513 3.338 1.00 11.91 H new ATOM 0 HB2 LYS A 11 7.160 11.544 2.298 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.183 10.143 1.906 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.787 11.362 0.427 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.202 12.907 1.144 1.00 16.69 H new ATOM 0 HD2 LYS A 11 7.570 12.585 0.366 1.00 17.92 H new ATOM 0 HD3 LYS A 11 7.080 11.100 -0.424 1.00 17.92 H new ATOM 0 HE2 LYS A 11 6.348 13.932 -1.202 1.00 20.81 H new ATOM 0 HE3 LYS A 11 7.327 12.788 -2.098 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.010 13.036 -2.900 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.442 11.438 -2.522 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.467 12.329 -1.455 1.00 21.93 H new ATOM 190 N THR A 12 2.914 11.265 3.192 1.00 9.63 N ATOM 191 CA THR A 12 1.651 10.631 2.970 1.00 9.85 C ATOM 192 C THR A 12 1.331 10.703 1.517 1.00 11.66 C ATOM 193 O THR A 12 1.082 11.764 0.946 1.00 12.33 O ATOM 194 CB THR A 12 0.594 11.161 3.894 1.00 10.85 C ATOM 195 OG1 THR A 12 0.975 11.245 5.259 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.668 10.292 3.766 1.00 9.63 C ATOM 0 H THR A 12 2.861 12.283 3.156 1.00 9.63 H new ATOM 0 HA THR A 12 1.696 9.573 3.226 1.00 9.85 H new ATOM 0 HB THR A 12 0.412 12.189 3.580 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.304 11.758 5.755 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.440 10.671 4.435 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.030 10.325 2.738 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.430 9.263 4.034 1.00 9.63 H new ATOM 204 N ILE A 13 1.314 9.525 0.868 1.00 10.42 N ATOM 205 CA ILE A 13 0.784 9.285 -0.438 1.00 11.84 C ATOM 206 C ILE A 13 -0.670 8.959 -0.414 1.00 10.55 C ATOM 207 O ILE A 13 -1.061 7.877 0.020 1.00 11.92 O ATOM 208 CB ILE A 13 1.462 8.231 -1.262 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.909 8.615 -1.614 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.632 7.932 -2.523 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.995 8.369 -0.567 1.00 16.46 C ATOM 0 H ILE A 13 1.699 8.679 1.288 1.00 10.42 H new ATOM 0 HA ILE A 13 0.978 10.243 -0.921 1.00 11.84 H new ATOM 0 HB ILE A 13 1.523 7.322 -0.664 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.188 8.072 -2.517 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.921 9.676 -1.864 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.132 7.166 -3.115 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.357 7.578 -2.232 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.532 8.841 -3.117 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.959 8.690 -0.961 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.765 8.935 0.336 1.00 16.46 H new ATOM 0 HD13 ILE A 13 4.036 7.306 -0.328 1.00 16.46 H new ATOM 223 N THR A 14 -1.506 9.964 -0.729 1.00 9.39 N ATOM 224 CA THR A 14 -2.919 9.748 -0.783 1.00 9.63 C ATOM 225 C THR A 14 -3.251 9.044 -2.054 1.00 11.20 C ATOM 226 O THR A 14 -2.766 9.474 -3.099 1.00 11.63 O ATOM 227 CB THR A 14 -3.695 11.031 -0.753 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.460 11.676 0.490 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.221 10.961 -0.936 1.00 11.66 C ATOM 0 H THR A 14 -1.209 10.916 -0.944 1.00 9.39 H new ATOM 0 HA THR A 14 -3.192 9.159 0.093 1.00 9.63 H new ATOM 0 HB THR A 14 -3.327 11.563 -1.630 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.056 11.300 1.171 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.639 11.966 -0.891 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.451 10.516 -1.904 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.655 10.351 -0.143 1.00 11.66 H new ATOM 237 N LEU A 15 -4.119 8.017 -2.092 1.00 8.29 N ATOM 238 CA LEU A 15 -4.500 7.322 -3.283 1.00 9.03 C ATOM 239 C LEU A 15 -5.982 7.187 -3.209 1.00 8.59 C ATOM 240 O LEU A 15 -6.593 6.751 -2.235 1.00 7.79 O ATOM 241 CB LEU A 15 -4.013 5.866 -3.195 1.00 11.08 C ATOM 242 CG LEU A 15 -2.525 5.487 -3.115 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.351 4.055 -2.581 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.718 5.839 -4.376 1.00 15.88 C ATOM 0 H LEU A 15 -4.576 7.655 -1.255 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.115 7.838 -4.162 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.491 5.432 -2.317 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.418 5.351 -4.066 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.058 6.133 -2.371 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.290 3.811 -2.534 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.785 3.983 -1.583 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.855 3.355 -3.247 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.679 5.539 -4.238 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.137 5.313 -5.234 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.766 6.914 -4.550 1.00 15.88 H new ATOM 256 N GLU A 16 -6.710 7.594 -4.264 1.00 11.04 N ATOM 257 CA GLU A 16 -8.057 7.145 -4.438 1.00 11.50 C ATOM 258 C GLU A 16 -8.013 5.870 -5.207 1.00 10.13 C ATOM 259 O GLU A 16 -7.295 5.660 -6.183 1.00 9.83 O ATOM 260 CB GLU A 16 -9.026 8.110 -5.143 1.00 17.22 C ATOM 261 CG GLU A 16 -9.355 9.395 -4.381 1.00 23.33 C ATOM 262 CD GLU A 16 -10.497 10.163 -5.030 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.897 10.003 -6.215 1.00 28.90 O ATOM 264 OE2 GLU A 16 -11.048 10.960 -4.225 1.00 28.86 O ATOM 0 H GLU A 16 -6.372 8.227 -4.989 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.460 7.044 -3.430 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.600 8.381 -6.109 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.957 7.579 -5.342 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.621 9.149 -3.353 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.469 10.029 -4.339 1.00 23.33 H new ATOM 271 N VAL A 17 -8.763 4.878 -4.693 1.00 8.99 N ATOM 272 CA VAL A 17 -8.779 3.467 -4.925 1.00 8.85 C ATOM 273 C VAL A 17 -10.151 2.923 -5.127 1.00 8.04 C ATOM 274 O VAL A 17 -11.140 3.586 -4.818 1.00 8.99 O ATOM 275 CB VAL A 17 -8.004 2.654 -3.932 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.488 2.888 -4.037 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.306 3.138 -2.503 1.00 10.54 C ATOM 0 H VAL A 17 -9.473 5.115 -4.000 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.242 3.359 -5.867 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.283 1.620 -4.135 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.973 2.276 -3.296 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.146 2.614 -5.035 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.269 3.940 -3.854 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.738 2.541 -1.789 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.023 4.186 -2.406 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.371 3.030 -2.300 1.00 10.54 H new ATOM 287 N GLU A 18 -10.237 1.642 -5.528 1.00 7.29 N ATOM 288 CA GLU A 18 -11.354 0.751 -5.468 1.00 7.08 C ATOM 289 C GLU A 18 -11.186 -0.309 -4.435 1.00 6.45 C ATOM 290 O GLU A 18 -10.049 -0.721 -4.210 1.00 5.28 O ATOM 291 CB GLU A 18 -11.723 0.044 -6.783 1.00 10.28 C ATOM 292 CG GLU A 18 -12.625 0.738 -7.805 1.00 12.65 C ATOM 293 CD GLU A 18 -13.944 1.103 -7.140 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.680 0.192 -6.674 1.00 18.17 O ATOM 295 OE2 GLU A 18 -14.347 2.295 -7.077 1.00 14.33 O ATOM 0 H GLU A 18 -9.427 1.181 -5.942 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.166 1.432 -5.215 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.790 -0.202 -7.290 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.201 -0.900 -6.519 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.137 1.634 -8.189 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.803 0.081 -8.657 1.00 12.65 H new ATOM 302 N PRO A 19 -12.120 -0.877 -3.732 1.00 7.24 N ATOM 303 CA PRO A 19 -11.952 -1.990 -2.844 1.00 7.07 C ATOM 304 C PRO A 19 -11.427 -3.235 -3.473 1.00 6.65 C ATOM 305 O PRO A 19 -10.857 -4.094 -2.802 1.00 6.37 O ATOM 306 CB PRO A 19 -13.321 -2.262 -2.226 1.00 7.61 C ATOM 307 CG PRO A 19 -14.056 -0.930 -2.446 1.00 8.16 C ATOM 308 CD PRO A 19 -13.500 -0.420 -3.785 1.00 7.49 C ATOM 0 HA PRO A 19 -11.191 -1.717 -2.112 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.830 -3.092 -2.716 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.246 -2.514 -1.168 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.136 -1.072 -2.489 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.859 -0.226 -1.637 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.036 -0.839 -4.636 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.568 0.665 -3.869 1.00 7.49 H new ATOM 316 N SER A 20 -11.613 -3.370 -4.798 1.00 6.80 N ATOM 317 CA SER A 20 -11.198 -4.498 -5.573 1.00 6.28 C ATOM 318 C SER A 20 -9.797 -4.439 -6.077 1.00 8.45 C ATOM 319 O SER A 20 -9.296 -5.364 -6.715 1.00 7.26 O ATOM 320 CB SER A 20 -12.154 -4.648 -6.769 1.00 8.57 C ATOM 321 OG SER A 20 -12.381 -3.441 -7.481 1.00 11.13 O ATOM 0 H SER A 20 -12.077 -2.655 -5.358 1.00 6.80 H new ATOM 0 HA SER A 20 -11.232 -5.355 -4.900 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.748 -5.392 -7.455 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.109 -5.032 -6.412 1.00 8.57 H new ATOM 0 HG SER A 20 -12.995 -3.611 -8.226 1.00 11.13 H new ATOM 327 N ASP A 21 -9.073 -3.317 -5.916 1.00 7.50 N ATOM 328 CA ASP A 21 -7.720 -3.180 -6.356 1.00 7.70 C ATOM 329 C ASP A 21 -6.803 -3.948 -5.467 1.00 7.08 C ATOM 330 O ASP A 21 -7.094 -4.001 -4.273 1.00 8.11 O ATOM 331 CB ASP A 21 -7.250 -1.716 -6.389 1.00 11.00 C ATOM 332 CG ASP A 21 -7.900 -0.963 -7.541 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.266 -1.543 -8.598 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.995 0.280 -7.359 1.00 14.36 O ATOM 0 H ASP A 21 -9.441 -2.479 -5.466 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.690 -3.572 -7.373 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.497 -1.229 -5.446 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.165 -1.680 -6.492 1.00 11.00 H new ATOM 339 N THR A 22 -5.690 -4.541 -5.934 1.00 5.37 N ATOM 340 CA THR A 22 -4.916 -5.401 -5.095 1.00 6.01 C ATOM 341 C THR A 22 -3.792 -4.543 -4.624 1.00 8.01 C ATOM 342 O THR A 22 -3.659 -3.374 -4.980 1.00 8.11 O ATOM 343 CB THR A 22 -4.516 -6.589 -5.919 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.712 -6.229 -7.033 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.785 -7.340 -6.359 1.00 9.65 C ATOM 0 H THR A 22 -5.329 -4.427 -6.881 1.00 5.37 H new ATOM 0 HA THR A 22 -5.425 -5.811 -4.223 1.00 6.01 H new ATOM 0 HB THR A 22 -3.898 -7.245 -5.306 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.474 -7.034 -7.539 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.506 -8.206 -6.959 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.336 -7.671 -5.478 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.414 -6.676 -6.952 1.00 9.65 H new ATOM 353 N ILE A 23 -2.859 -5.132 -3.856 1.00 8.32 N ATOM 354 CA ILE A 23 -1.720 -4.516 -3.248 1.00 9.92 C ATOM 355 C ILE A 23 -0.728 -4.154 -4.299 1.00 10.01 C ATOM 356 O ILE A 23 -0.046 -3.131 -4.242 1.00 8.71 O ATOM 357 CB ILE A 23 -1.124 -5.429 -2.218 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.170 -5.762 -1.141 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.071 -4.827 -1.459 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.820 -4.571 -0.439 1.00 12.30 C ATOM 0 H ILE A 23 -2.907 -6.128 -3.642 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.026 -3.602 -2.739 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.790 -6.300 -2.782 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.957 -6.359 -1.601 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.696 -6.388 -0.385 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.443 -5.550 -0.734 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.864 -4.581 -2.165 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.246 -3.923 -0.940 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.538 -4.931 0.298 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.053 -3.980 0.061 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.333 -3.951 -1.174 1.00 12.30 H new ATOM 372 N GLU A 24 -0.671 -5.016 -5.329 1.00 9.54 N ATOM 373 CA GLU A 24 0.048 -4.893 -6.559 1.00 11.81 C ATOM 374 C GLU A 24 -0.314 -3.629 -7.260 1.00 11.14 C ATOM 375 O GLU A 24 0.535 -2.858 -7.704 1.00 10.62 O ATOM 376 CB GLU A 24 -0.141 -6.164 -7.404 1.00 19.24 C ATOM 377 CG GLU A 24 0.422 -6.042 -8.821 1.00 27.76 C ATOM 378 CD GLU A 24 0.434 -7.346 -9.606 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.358 -8.251 -9.230 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.227 -7.515 -10.571 1.00 36.51 O ATOM 0 H GLU A 24 -1.187 -5.895 -5.293 1.00 9.54 H new ATOM 0 HA GLU A 24 1.117 -4.814 -6.362 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.342 -7.001 -6.900 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.204 -6.398 -7.462 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.166 -5.306 -9.370 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.440 -5.658 -8.763 1.00 27.76 H new ATOM 387 N ASN A 25 -1.613 -3.284 -7.306 1.00 9.43 N ATOM 388 CA ASN A 25 -1.949 -2.013 -7.869 1.00 10.96 C ATOM 389 C ASN A 25 -1.590 -0.793 -7.092 1.00 9.68 C ATOM 390 O ASN A 25 -1.215 0.189 -7.730 1.00 9.33 O ATOM 391 CB ASN A 25 -3.451 -2.030 -8.200 1.00 16.78 C ATOM 392 CG ASN A 25 -3.909 -0.905 -9.117 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.360 0.141 -8.654 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.966 -1.111 -10.460 1.00 24.70 N ATOM 0 H ASN A 25 -2.394 -3.850 -6.973 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.318 -1.911 -8.752 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.696 -2.984 -8.666 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.016 -1.975 -7.269 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.378 -0.403 -11.067 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.596 -1.973 -10.860 1.00 24.70 H new ATOM 401 N VAL A 26 -1.637 -0.785 -5.747 1.00 6.52 N ATOM 402 CA VAL A 26 -1.245 0.194 -4.781 1.00 5.53 C ATOM 403 C VAL A 26 0.185 0.536 -5.024 1.00 4.42 C ATOM 404 O VAL A 26 0.606 1.688 -5.114 1.00 3.40 O ATOM 405 CB VAL A 26 -1.481 -0.280 -3.378 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.774 0.701 -2.428 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.998 -0.211 -3.137 1.00 8.12 C ATOM 0 H VAL A 26 -2.013 -1.603 -5.268 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.858 1.089 -4.894 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.107 -1.291 -3.215 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -0.927 0.383 -1.397 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.293 0.716 -2.648 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.186 1.701 -2.565 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.221 -0.548 -2.125 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.340 0.817 -3.261 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.510 -0.853 -3.854 1.00 8.12 H new ATOM 417 N LYS A 27 0.975 -0.545 -5.151 1.00 2.64 N ATOM 418 CA LYS A 27 2.375 -0.609 -5.436 1.00 4.14 C ATOM 419 C LYS A 27 2.772 -0.081 -6.771 1.00 5.58 C ATOM 420 O LYS A 27 3.896 0.403 -6.897 1.00 4.11 O ATOM 421 CB LYS A 27 2.964 -2.021 -5.277 1.00 3.97 C ATOM 422 CG LYS A 27 3.043 -2.297 -3.775 1.00 7.45 C ATOM 423 CD LYS A 27 4.069 -3.379 -3.434 1.00 9.02 C ATOM 424 CE LYS A 27 3.666 -4.744 -3.996 1.00 12.90 C ATOM 425 NZ LYS A 27 4.803 -5.667 -4.207 1.00 15.47 N ATOM 0 H LYS A 27 0.584 -1.480 -5.040 1.00 2.64 H new ATOM 0 HA LYS A 27 2.795 0.053 -4.679 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.336 -2.761 -5.774 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.952 -2.082 -5.734 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.303 -1.376 -3.252 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.062 -2.603 -3.413 1.00 7.45 H new ATOM 0 HD2 LYS A 27 5.043 -3.095 -3.833 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.177 -3.449 -2.352 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.954 -5.210 -3.315 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.150 -4.597 -4.945 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.492 -6.474 -4.785 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.571 -5.165 -4.697 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.146 -6.012 -3.288 1.00 15.47 H new ATOM 439 N ALA A 28 1.925 -0.101 -7.816 1.00 6.61 N ATOM 440 CA ALA A 28 2.287 0.456 -9.082 1.00 7.74 C ATOM 441 C ALA A 28 2.192 1.942 -9.058 1.00 9.17 C ATOM 442 O ALA A 28 3.023 2.629 -9.651 1.00 11.45 O ATOM 443 CB ALA A 28 1.277 -0.131 -10.082 1.00 7.68 C ATOM 0 H ALA A 28 0.988 -0.504 -7.784 1.00 6.61 H new ATOM 0 HA ALA A 28 3.317 0.216 -9.348 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.490 0.251 -11.081 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.357 -1.218 -10.084 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.267 0.158 -9.791 1.00 7.68 H new ATOM 449 N LYS A 29 1.286 2.557 -8.278 1.00 8.96 N ATOM 450 CA LYS A 29 1.117 3.972 -8.151 1.00 7.90 C ATOM 451 C LYS A 29 2.337 4.563 -7.532 1.00 6.92 C ATOM 452 O LYS A 29 2.803 5.621 -7.952 1.00 6.87 O ATOM 453 CB LYS A 29 -0.182 4.326 -7.406 1.00 10.28 C ATOM 454 CG LYS A 29 -1.494 3.680 -7.857 1.00 14.94 C ATOM 455 CD LYS A 29 -1.834 3.527 -9.340 1.00 19.69 C ATOM 456 CE LYS A 29 -3.309 3.188 -9.568 1.00 22.63 C ATOM 457 NZ LYS A 29 -3.714 3.577 -10.937 1.00 24.98 N ATOM 0 H LYS A 29 0.630 2.033 -7.699 1.00 8.96 H new ATOM 0 HA LYS A 29 1.004 4.414 -9.141 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.037 4.077 -6.355 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.310 5.407 -7.463 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.524 2.682 -7.419 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.303 4.252 -7.403 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -1.592 4.452 -9.863 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -1.213 2.743 -9.774 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.472 2.120 -9.422 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.927 3.708 -8.836 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.717 3.343 -11.082 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.576 4.600 -11.062 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.134 3.062 -11.630 1.00 24.98 H new ATOM 471 N ILE A 30 2.835 3.909 -6.468 1.00 4.57 N ATOM 472 CA ILE A 30 4.072 4.245 -5.834 1.00 5.58 C ATOM 473 C ILE A 30 5.311 4.052 -6.638 1.00 7.26 C ATOM 474 O ILE A 30 6.288 4.789 -6.515 1.00 9.46 O ATOM 475 CB ILE A 30 4.132 3.573 -4.494 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.842 3.862 -3.709 1.00 2.94 C ATOM 477 CG2 ILE A 30 5.345 4.043 -3.673 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.905 3.343 -2.273 1.00 2.00 C ATOM 0 H ILE A 30 2.360 3.118 -6.033 1.00 4.57 H new ATOM 0 HA ILE A 30 4.063 5.328 -5.714 1.00 5.58 H new ATOM 0 HB ILE A 30 4.235 2.502 -4.666 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.661 4.937 -3.696 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.997 3.402 -4.222 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.352 3.533 -2.710 1.00 2.78 H new ATOM 0 HG22 ILE A 30 6.262 3.810 -4.214 1.00 2.78 H new ATOM 0 HG23 ILE A 30 5.281 5.119 -3.513 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.970 3.572 -1.762 1.00 2.00 H new ATOM 0 HD12 ILE A 30 3.058 2.264 -2.283 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.732 3.822 -1.749 1.00 2.00 H new ATOM 490 N GLN A 31 5.338 3.174 -7.657 1.00 7.06 N ATOM 491 CA GLN A 31 6.318 3.165 -8.698 1.00 8.67 C ATOM 492 C GLN A 31 6.295 4.371 -9.574 1.00 10.90 C ATOM 493 O GLN A 31 7.253 5.141 -9.619 1.00 9.63 O ATOM 494 CB GLN A 31 6.350 1.861 -9.512 1.00 9.12 C ATOM 495 CG GLN A 31 7.498 1.790 -10.521 1.00 10.76 C ATOM 496 CD GLN A 31 7.742 0.404 -11.100 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.857 -0.323 -11.551 1.00 14.48 O ATOM 498 NE2 GLN A 31 9.060 0.076 -11.170 1.00 14.76 N ATOM 0 H GLN A 31 4.643 2.435 -7.759 1.00 7.06 H new ATOM 0 HA GLN A 31 7.263 3.211 -8.157 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.429 1.018 -8.826 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.405 1.752 -10.043 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.290 2.480 -11.338 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.412 2.134 -10.038 1.00 10.76 H new ATOM 0 HE21 GLN A 31 9.763 0.706 -10.784 1.00 14.76 H new ATOM 0 HE22 GLN A 31 9.345 -0.800 -11.608 1.00 14.76 H new ATOM 507 N ASP A 32 5.163 4.691 -10.226 1.00 10.93 N ATOM 508 CA ASP A 32 4.852 5.818 -11.049 1.00 14.01 C ATOM 509 C ASP A 32 5.135 7.142 -10.426 1.00 14.04 C ATOM 510 O ASP A 32 5.848 7.937 -11.036 1.00 13.39 O ATOM 511 CB ASP A 32 3.427 5.639 -11.598 1.00 18.01 C ATOM 512 CG ASP A 32 3.182 6.463 -12.854 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.963 6.387 -13.840 1.00 25.17 O ATOM 514 OD2 ASP A 32 2.118 7.137 -12.864 1.00 26.29 O ATOM 0 H ASP A 32 4.357 4.069 -10.163 1.00 10.93 H new ATOM 0 HA ASP A 32 5.541 5.840 -11.893 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.255 4.585 -11.819 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.707 5.926 -10.832 1.00 18.01 H new ATOM 519 N LYS A 33 4.507 7.492 -9.290 1.00 14.22 N ATOM 520 CA LYS A 33 4.447 8.797 -8.709 1.00 14.00 C ATOM 521 C LYS A 33 5.687 9.149 -7.962 1.00 12.37 C ATOM 522 O LYS A 33 6.241 10.246 -8.018 1.00 12.17 O ATOM 523 CB LYS A 33 3.222 8.827 -7.780 1.00 18.62 C ATOM 524 CG LYS A 33 1.872 9.022 -8.475 1.00 24.00 C ATOM 525 CD LYS A 33 0.699 8.431 -7.690 1.00 27.61 C ATOM 526 CE LYS A 33 -0.651 8.473 -8.409 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.332 9.785 -8.480 1.00 30.06 N ATOM 0 H LYS A 33 4.000 6.804 -8.733 1.00 14.22 H new ATOM 0 HA LYS A 33 4.359 9.541 -9.501 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.190 7.893 -7.219 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.357 9.630 -7.055 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.699 10.087 -8.627 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.909 8.561 -9.462 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.931 7.394 -7.446 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.607 8.968 -6.746 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.504 8.111 -9.427 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.321 7.770 -7.914 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.233 9.681 -8.989 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.517 10.133 -7.517 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.726 10.464 -8.983 1.00 30.06 H new ATOM 541 N GLU A 34 6.231 8.153 -7.241 1.00 10.11 N ATOM 542 CA GLU A 34 7.195 8.301 -6.196 1.00 10.07 C ATOM 543 C GLU A 34 8.532 7.842 -6.667 1.00 9.32 C ATOM 544 O GLU A 34 9.544 8.506 -6.449 1.00 11.61 O ATOM 545 CB GLU A 34 6.898 7.518 -4.906 1.00 14.77 C ATOM 546 CG GLU A 34 5.571 7.944 -4.275 1.00 18.75 C ATOM 547 CD GLU A 34 5.410 9.429 -3.986 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.276 10.096 -3.359 1.00 21.95 O ATOM 549 OE2 GLU A 34 4.437 10.084 -4.447 1.00 25.19 O ATOM 0 H GLU A 34 5.979 7.177 -7.400 1.00 10.11 H new ATOM 0 HA GLU A 34 7.161 9.364 -5.955 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.869 6.451 -5.127 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.707 7.674 -4.192 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.762 7.634 -4.937 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.445 7.398 -3.340 1.00 18.75 H new ATOM 556 N GLY A 35 8.549 6.710 -7.394 1.00 7.22 N ATOM 557 CA GLY A 35 9.823 6.158 -7.735 1.00 6.29 C ATOM 558 C GLY A 35 10.241 4.900 -7.055 1.00 6.93 C ATOM 559 O GLY A 35 11.394 4.517 -7.248 1.00 7.41 O ATOM 0 H GLY A 35 7.731 6.201 -7.730 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.832 5.976 -8.810 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.581 6.915 -7.533 1.00 6.29 H new ATOM 563 N ILE A 36 9.412 4.208 -6.253 1.00 5.86 N ATOM 564 CA ILE A 36 9.890 3.123 -5.452 1.00 6.07 C ATOM 565 C ILE A 36 9.759 1.857 -6.226 1.00 6.36 C ATOM 566 O ILE A 36 8.648 1.619 -6.696 1.00 6.18 O ATOM 567 CB ILE A 36 9.319 3.035 -4.068 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.158 4.351 -3.288 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.923 1.906 -3.216 1.00 7.36 C ATOM 570 CD1 ILE A 36 10.449 5.148 -3.104 1.00 9.49 C ATOM 0 H ILE A 36 8.414 4.398 -6.159 1.00 5.86 H new ATOM 0 HA ILE A 36 10.942 3.320 -5.247 1.00 6.07 H new ATOM 0 HB ILE A 36 8.287 2.757 -4.281 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.431 4.977 -3.805 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.743 4.126 -2.305 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.459 1.907 -2.229 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.742 0.947 -3.701 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.997 2.063 -3.113 1.00 7.36 H new ATOM 0 HD11 ILE A 36 10.238 6.059 -2.544 1.00 9.49 H new ATOM 0 HD12 ILE A 36 11.174 4.545 -2.557 1.00 9.49 H new ATOM 0 HD13 ILE A 36 10.858 5.409 -4.080 1.00 9.49 H new ATOM 582 N PRO A 37 10.759 1.046 -6.404 1.00 8.65 N ATOM 583 CA PRO A 37 10.546 -0.135 -7.189 1.00 9.18 C ATOM 584 C PRO A 37 9.646 -1.103 -6.502 1.00 9.85 C ATOM 585 O PRO A 37 9.623 -1.079 -5.272 1.00 8.51 O ATOM 586 CB PRO A 37 11.961 -0.574 -7.560 1.00 11.42 C ATOM 587 CG PRO A 37 12.723 0.760 -7.602 1.00 9.27 C ATOM 588 CD PRO A 37 12.166 1.408 -6.324 1.00 8.33 C ATOM 0 HA PRO A 37 9.980 0.002 -8.110 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.380 -1.258 -6.822 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.988 -1.087 -8.521 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.804 0.626 -7.567 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.502 1.341 -8.497 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.640 1.015 -5.425 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.312 2.488 -6.315 1.00 8.33 H new ATOM 596 N PRO A 38 8.916 -1.948 -7.167 1.00 8.71 N ATOM 597 CA PRO A 38 7.678 -2.435 -6.631 1.00 9.08 C ATOM 598 C PRO A 38 7.862 -3.713 -5.886 1.00 9.28 C ATOM 599 O PRO A 38 6.913 -3.989 -5.154 1.00 6.50 O ATOM 600 CB PRO A 38 6.865 -2.803 -7.869 1.00 10.31 C ATOM 601 CG PRO A 38 7.928 -3.199 -8.907 1.00 10.81 C ATOM 602 CD PRO A 38 9.139 -2.321 -8.556 1.00 12.00 C ATOM 0 HA PRO A 38 7.236 -1.696 -5.963 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.179 -3.625 -7.666 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.262 -1.963 -8.215 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.172 -4.259 -8.843 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.582 -3.013 -9.924 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.075 -2.866 -8.677 1.00 12.00 H new ATOM 0 HD3 PRO A 38 9.195 -1.444 -9.200 1.00 12.00 H new ATOM 610 N ASP A 39 9.049 -4.335 -5.993 1.00 11.20 N ATOM 611 CA ASP A 39 9.330 -5.505 -5.220 1.00 14.96 C ATOM 612 C ASP A 39 9.852 -5.151 -3.870 1.00 13.99 C ATOM 613 O ASP A 39 9.543 -5.856 -2.911 1.00 13.75 O ATOM 614 CB ASP A 39 10.224 -6.510 -5.964 1.00 24.16 C ATOM 615 CG ASP A 39 11.539 -5.869 -6.383 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.590 -4.776 -7.009 1.00 34.22 O ATOM 617 OD2 ASP A 39 12.592 -6.548 -6.251 1.00 35.55 O ATOM 0 H ASP A 39 9.806 -4.033 -6.606 1.00 11.20 H new ATOM 0 HA ASP A 39 8.383 -6.022 -5.067 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.423 -7.369 -5.323 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.701 -6.884 -6.844 1.00 24.16 H new ATOM 622 N GLN A 40 10.525 -3.994 -3.730 1.00 11.60 N ATOM 623 CA GLN A 40 11.199 -3.677 -2.510 1.00 10.76 C ATOM 624 C GLN A 40 10.278 -3.048 -1.521 1.00 8.01 C ATOM 625 O GLN A 40 10.656 -2.915 -0.358 1.00 8.96 O ATOM 626 CB GLN A 40 12.468 -2.852 -2.779 1.00 11.14 C ATOM 627 CG GLN A 40 12.269 -1.431 -3.309 1.00 14.85 C ATOM 628 CD GLN A 40 13.588 -0.717 -3.571 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.722 0.344 -2.964 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.433 -1.235 -4.502 1.00 18.16 N ATOM 0 H GLN A 40 10.602 -3.283 -4.457 1.00 11.60 H new ATOM 0 HA GLN A 40 11.532 -4.607 -2.049 1.00 10.76 H new ATOM 0 HB2 GLN A 40 13.037 -2.792 -1.851 1.00 11.14 H new ATOM 0 HB3 GLN A 40 13.083 -3.398 -3.495 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.690 -1.469 -4.232 1.00 14.85 H new ATOM 0 HG3 GLN A 40 11.685 -0.857 -2.590 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.219 -2.129 -4.943 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.281 -0.729 -4.759 1.00 18.16 H new ATOM 639 N GLN A 41 9.118 -2.544 -1.978 1.00 6.52 N ATOM 640 CA GLN A 41 8.008 -2.040 -1.230 1.00 3.87 C ATOM 641 C GLN A 41 7.341 -3.129 -0.463 1.00 4.79 C ATOM 642 O GLN A 41 6.712 -4.010 -1.046 1.00 6.34 O ATOM 643 CB GLN A 41 6.867 -1.514 -2.117 1.00 4.20 C ATOM 644 CG GLN A 41 7.285 -0.294 -2.941 1.00 3.20 C ATOM 645 CD GLN A 41 6.146 0.209 -3.817 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.986 0.094 -3.425 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.445 0.739 -5.033 1.00 7.13 N ATOM 0 H GLN A 41 8.942 -2.485 -2.981 1.00 6.52 H new ATOM 0 HA GLN A 41 8.445 -1.256 -0.612 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.537 -2.307 -2.788 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.015 -1.251 -1.490 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.610 0.503 -2.272 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.139 -0.553 -3.567 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.418 0.821 -5.329 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.696 1.055 -5.650 1.00 7.13 H new ATOM 656 N ARG A 42 7.378 -3.042 0.879 1.00 5.73 N ATOM 657 CA ARG A 42 6.663 -3.892 1.780 1.00 6.97 C ATOM 658 C ARG A 42 5.657 -3.075 2.513 1.00 7.15 C ATOM 659 O ARG A 42 5.923 -2.060 3.156 1.00 7.33 O ATOM 660 CB ARG A 42 7.578 -4.607 2.789 1.00 13.23 C ATOM 661 CG ARG A 42 6.778 -5.426 3.804 1.00 21.27 C ATOM 662 CD ARG A 42 7.442 -6.685 4.367 1.00 26.14 C ATOM 663 NE ARG A 42 7.577 -7.673 3.259 1.00 32.26 N ATOM 664 CZ ARG A 42 8.378 -8.758 3.465 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.339 -8.784 4.434 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.299 -9.850 2.650 1.00 36.39 N ATOM 0 H ARG A 42 7.938 -2.339 1.361 1.00 5.73 H new ATOM 0 HA ARG A 42 6.183 -4.669 1.186 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.265 -5.263 2.254 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.185 -3.870 3.315 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.526 -4.774 4.641 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.839 -5.720 3.335 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.420 -6.445 4.784 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.843 -7.101 5.177 1.00 26.14 H new ATOM 0 HE ARG A 42 7.086 -7.542 2.375 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.478 -7.972 5.036 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.918 -9.615 4.556 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.635 -9.861 1.876 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.904 -10.655 2.815 1.00 36.39 H new ATOM 680 N LEU A 43 4.377 -3.482 2.435 1.00 4.65 N ATOM 681 CA LEU A 43 3.298 -2.773 3.049 1.00 3.51 C ATOM 682 C LEU A 43 2.920 -3.524 4.279 1.00 5.56 C ATOM 683 O LEU A 43 3.024 -4.749 4.271 1.00 4.19 O ATOM 684 CB LEU A 43 2.188 -2.433 2.040 1.00 3.74 C ATOM 685 CG LEU A 43 2.733 -1.703 0.801 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.913 -2.055 -0.453 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.574 -0.189 1.015 1.00 9.55 C ATOM 0 H LEU A 43 4.086 -4.322 1.934 1.00 4.65 H new ATOM 0 HA LEU A 43 3.581 -1.774 3.382 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.689 -3.351 1.729 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.437 -1.810 2.525 1.00 3.74 H new ATOM 0 HG LEU A 43 3.773 -1.999 0.664 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.320 -1.525 -1.314 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.963 -3.129 -0.631 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.874 -1.760 -0.303 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.956 0.344 0.144 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.520 0.050 1.153 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.133 0.114 1.900 1.00 9.55 H new ATOM 699 N ILE A 44 2.733 -2.750 5.364 1.00 4.58 N ATOM 700 CA ILE A 44 2.209 -3.071 6.655 1.00 5.55 C ATOM 701 C ILE A 44 0.895 -2.447 6.978 1.00 5.46 C ATOM 702 O ILE A 44 0.766 -1.230 6.863 1.00 6.04 O ATOM 703 CB ILE A 44 3.163 -2.692 7.750 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.638 -3.014 7.457 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.788 -3.194 9.154 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.850 -4.527 7.474 1.00 13.90 C ATOM 0 H ILE A 44 2.987 -1.763 5.323 1.00 4.58 H new ATOM 0 HA ILE A 44 2.064 -4.150 6.603 1.00 5.55 H new ATOM 0 HB ILE A 44 3.054 -1.608 7.759 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.922 -2.608 6.486 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.278 -2.539 8.201 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.541 -2.866 9.871 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.817 -2.789 9.438 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.740 -4.283 9.150 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.896 -4.750 7.266 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.583 -4.921 8.455 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.222 -4.991 6.714 1.00 13.90 H new ATOM 718 N PHE A 45 -0.128 -3.259 7.300 1.00 6.75 N ATOM 719 CA PHE A 45 -1.358 -2.733 7.805 1.00 4.70 C ATOM 720 C PHE A 45 -1.445 -3.088 9.249 1.00 6.34 C ATOM 721 O PHE A 45 -1.289 -4.268 9.562 1.00 5.45 O ATOM 722 CB PHE A 45 -2.595 -3.262 7.059 1.00 5.51 C ATOM 723 CG PHE A 45 -3.791 -2.429 7.372 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.791 -1.094 7.043 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.865 -2.953 8.052 1.00 5.87 C ATOM 726 CE1 PHE A 45 -4.894 -0.300 7.250 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.941 -2.142 8.325 1.00 6.64 C ATOM 728 CZ PHE A 45 -5.975 -0.831 7.913 1.00 6.84 C ATOM 0 H PHE A 45 -0.104 -4.275 7.211 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.355 -1.653 7.656 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.410 -3.254 5.985 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.782 -4.298 7.342 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -2.902 -0.658 6.611 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.863 -3.986 8.367 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -4.911 0.721 6.899 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.779 -2.544 8.876 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.845 -0.222 8.109 1.00 6.84 H new ATOM 738 N ALA A 46 -1.506 -2.076 10.133 1.00 6.53 N ATOM 739 CA ALA A 46 -1.417 -2.067 11.560 1.00 7.15 C ATOM 740 C ALA A 46 -0.115 -2.572 12.080 1.00 9.00 C ATOM 741 O ALA A 46 0.792 -1.784 12.343 1.00 11.15 O ATOM 742 CB ALA A 46 -2.555 -2.894 12.182 1.00 8.99 C ATOM 0 H ALA A 46 -1.637 -1.125 9.788 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.502 -1.020 11.850 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.468 -2.874 13.268 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.515 -2.471 11.887 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.489 -3.924 11.832 1.00 8.99 H new ATOM 748 N GLY A 47 0.042 -3.907 12.094 1.00 9.35 N ATOM 749 CA GLY A 47 1.196 -4.618 12.549 1.00 11.68 C ATOM 750 C GLY A 47 1.073 -6.019 12.056 1.00 11.14 C ATOM 751 O GLY A 47 1.584 -6.977 12.632 1.00 13.93 O ATOM 0 H GLY A 47 -0.691 -4.534 11.763 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.107 -4.155 12.170 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.257 -4.597 13.637 1.00 11.68 H new ATOM 755 N LYS A 48 0.606 -6.195 10.807 1.00 10.47 N ATOM 756 CA LYS A 48 0.762 -7.345 9.971 1.00 8.82 C ATOM 757 C LYS A 48 1.087 -6.960 8.569 1.00 7.68 C ATOM 758 O LYS A 48 0.469 -5.995 8.122 1.00 6.47 O ATOM 759 CB LYS A 48 -0.443 -8.300 10.002 1.00 9.74 C ATOM 760 CG LYS A 48 -0.359 -9.658 9.301 1.00 14.14 C ATOM 761 CD LYS A 48 -1.727 -10.344 9.299 1.00 16.32 C ATOM 762 CE LYS A 48 -1.684 -11.843 8.998 1.00 20.04 C ATOM 763 NZ LYS A 48 -3.013 -12.472 9.164 1.00 23.92 N ATOM 0 H LYS A 48 0.070 -5.463 10.341 1.00 10.47 H new ATOM 0 HA LYS A 48 1.604 -7.896 10.391 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.680 -8.489 11.049 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.292 -7.766 9.574 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.011 -9.525 8.277 1.00 14.14 H new ATOM 0 HG3 LYS A 48 0.371 -10.290 9.806 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.196 -10.195 10.272 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.363 -9.856 8.561 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -1.332 -12.000 7.978 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -0.967 -12.327 9.661 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -2.945 -13.488 8.952 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -3.338 -12.344 10.144 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -3.691 -12.027 8.513 1.00 23.92 H new ATOM 777 N GLN A 49 1.995 -7.632 7.839 1.00 8.89 N ATOM 778 CA GLN A 49 2.225 -7.312 6.464 1.00 7.18 C ATOM 779 C GLN A 49 1.129 -7.602 5.497 1.00 8.23 C ATOM 780 O GLN A 49 0.137 -8.247 5.833 1.00 9.70 O ATOM 781 CB GLN A 49 3.522 -7.897 5.878 1.00 11.67 C ATOM 782 CG GLN A 49 3.651 -9.393 5.583 1.00 15.82 C ATOM 783 CD GLN A 49 4.936 -10.002 5.041 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.039 -10.337 3.862 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.959 -10.141 5.926 1.00 20.67 N ATOM 0 H GLN A 49 2.568 -8.395 8.199 1.00 8.89 H new ATOM 0 HA GLN A 49 2.298 -6.228 6.557 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.716 -7.370 4.944 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.328 -7.637 6.564 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.422 -9.917 6.511 1.00 15.82 H new ATOM 0 HG3 GLN A 49 2.862 -9.642 4.874 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.837 -9.852 6.896 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.849 -10.534 5.619 1.00 20.67 H new ATOM 794 N LEU A 50 1.219 -7.082 4.260 1.00 6.51 N ATOM 795 CA LEU A 50 0.308 -7.254 3.171 1.00 7.41 C ATOM 796 C LEU A 50 1.024 -8.006 2.102 1.00 8.27 C ATOM 797 O LEU A 50 2.248 -7.911 2.038 1.00 8.34 O ATOM 798 CB LEU A 50 -0.310 -5.933 2.685 1.00 7.13 C ATOM 799 CG LEU A 50 -0.962 -4.977 3.699 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.269 -3.571 3.158 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.248 -5.628 4.235 1.00 8.14 C ATOM 0 H LEU A 50 2.004 -6.485 4.000 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.558 -7.829 3.500 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.474 -5.377 2.171 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.066 -6.182 1.940 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.230 -4.821 4.491 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.726 -2.970 3.944 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.344 -3.097 2.831 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.955 -3.648 2.314 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.721 -4.960 4.955 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.934 -5.814 3.408 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.002 -6.572 4.722 1.00 8.14 H new ATOM 813 N GLU A 51 0.298 -8.805 1.300 1.00 9.43 N ATOM 814 CA GLU A 51 0.910 -9.600 0.281 1.00 11.90 C ATOM 815 C GLU A 51 0.299 -9.284 -1.040 1.00 11.49 C ATOM 816 O GLU A 51 -0.830 -8.798 -1.085 1.00 9.88 O ATOM 817 CB GLU A 51 0.705 -11.115 0.453 1.00 16.56 C ATOM 818 CG GLU A 51 1.628 -11.744 1.499 1.00 26.06 C ATOM 819 CD GLU A 51 1.488 -13.260 1.511 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.369 -13.775 1.774 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.479 -13.947 1.145 1.00 32.13 O ATOM 0 H GLU A 51 -0.716 -8.901 1.358 1.00 9.43 H new ATOM 0 HA GLU A 51 1.972 -9.363 0.349 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.331 -11.303 0.735 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.869 -11.606 -0.506 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.662 -11.473 1.287 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.390 -11.346 2.485 1.00 26.06 H new ATOM 828 N ASP A 52 1.066 -9.345 -2.144 1.00 12.71 N ATOM 829 CA ASP A 52 0.767 -8.673 -3.370 1.00 16.56 C ATOM 830 C ASP A 52 -0.591 -8.770 -3.976 1.00 15.83 C ATOM 831 O ASP A 52 -1.223 -7.769 -4.310 1.00 17.21 O ATOM 832 CB ASP A 52 1.856 -9.060 -4.385 1.00 21.05 C ATOM 833 CG ASP A 52 3.299 -8.807 -3.975 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.743 -9.201 -2.863 1.00 25.82 O ATOM 835 OD2 ASP A 52 3.986 -8.078 -4.740 1.00 28.37 O ATOM 0 H ASP A 52 1.930 -9.885 -2.183 1.00 12.71 H new ATOM 0 HA ASP A 52 0.759 -7.620 -3.090 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.748 -10.121 -4.610 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.666 -8.517 -5.311 1.00 21.05 H new ATOM 840 N GLY A 53 -1.212 -9.956 -4.102 1.00 15.00 N ATOM 841 CA GLY A 53 -2.417 -10.107 -4.856 1.00 11.77 C ATOM 842 C GLY A 53 -3.542 -10.551 -3.987 1.00 11.10 C ATOM 843 O GLY A 53 -4.078 -11.646 -4.150 1.00 11.25 O ATOM 0 H GLY A 53 -0.875 -10.819 -3.676 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.673 -9.160 -5.332 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.262 -10.833 -5.654 1.00 11.77 H new ATOM 847 N ARG A 54 -3.783 -9.802 -2.896 1.00 8.53 N ATOM 848 CA ARG A 54 -5.101 -9.844 -2.342 1.00 9.05 C ATOM 849 C ARG A 54 -5.631 -8.452 -2.373 1.00 8.96 C ATOM 850 O ARG A 54 -4.889 -7.472 -2.422 1.00 11.60 O ATOM 851 CB ARG A 54 -5.052 -10.320 -0.880 1.00 7.97 C ATOM 852 CG ARG A 54 -4.412 -11.686 -0.626 1.00 9.62 C ATOM 853 CD ARG A 54 -4.804 -12.225 0.751 1.00 12.20 C ATOM 854 NE ARG A 54 -4.324 -13.636 0.751 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.751 -14.637 1.575 1.00 22.08 C ATOM 856 NH1 ARG A 54 -5.964 -14.560 2.197 1.00 23.38 N ATOM 857 NH2 ARG A 54 -4.005 -15.766 1.751 1.00 25.50 N ATOM 0 H ARG A 54 -3.111 -9.201 -2.420 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.728 -10.530 -2.911 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.509 -9.576 -0.297 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.072 -10.344 -0.495 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -4.725 -12.388 -1.399 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.327 -11.602 -0.693 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.339 -11.648 1.550 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.882 -12.173 0.906 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.606 -13.877 0.068 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -6.563 -13.748 2.048 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -6.271 -15.315 2.810 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -3.115 -15.870 1.264 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -4.337 -16.505 2.370 1.00 25.50 H new ATOM 871 N THR A 55 -6.962 -8.269 -2.313 1.00 9.05 N ATOM 872 CA THR A 55 -7.694 -7.059 -2.524 1.00 9.03 C ATOM 873 C THR A 55 -7.783 -6.228 -1.290 1.00 8.15 C ATOM 874 O THR A 55 -7.637 -6.756 -0.189 1.00 5.91 O ATOM 875 CB THR A 55 -9.082 -7.240 -3.063 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.841 -8.013 -2.144 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.104 -8.012 -4.393 1.00 11.71 C ATOM 0 H THR A 55 -7.585 -9.047 -2.095 1.00 9.05 H new ATOM 0 HA THR A 55 -7.107 -6.551 -3.289 1.00 9.03 H new ATOM 0 HB THR A 55 -9.489 -6.240 -3.216 1.00 11.15 H new ATOM 0 HG1 THR A 55 -9.613 -8.961 -2.247 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.133 -8.114 -4.737 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.524 -7.468 -5.139 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.671 -9.001 -4.247 1.00 11.71 H new ATOM 885 N LEU A 56 -8.170 -4.942 -1.366 1.00 6.91 N ATOM 886 CA LEU A 56 -8.187 -4.124 -0.194 1.00 8.29 C ATOM 887 C LEU A 56 -9.312 -4.530 0.695 1.00 8.05 C ATOM 888 O LEU A 56 -9.205 -4.488 1.920 1.00 10.17 O ATOM 889 CB LEU A 56 -8.223 -2.645 -0.615 1.00 6.60 C ATOM 890 CG LEU A 56 -7.027 -2.162 -1.453 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.366 -0.895 -2.256 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.738 -2.029 -0.625 1.00 9.85 C ATOM 0 H LEU A 56 -8.466 -4.475 -2.223 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.280 -4.262 0.394 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.136 -2.470 -1.184 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.285 -2.032 0.284 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.818 -2.941 -2.186 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.495 -0.587 -2.834 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.195 -1.104 -2.932 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.649 -0.095 -1.572 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.927 -1.685 -1.267 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.895 -1.310 0.179 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.478 -2.998 -0.199 1.00 9.85 H new ATOM 904 N SER A 57 -10.445 -4.876 0.060 1.00 8.92 N ATOM 905 CA SER A 57 -11.543 -5.492 0.738 1.00 9.00 C ATOM 906 C SER A 57 -11.153 -6.719 1.488 1.00 9.44 C ATOM 907 O SER A 57 -11.543 -6.759 2.654 1.00 10.91 O ATOM 908 CB SER A 57 -12.638 -5.982 -0.225 1.00 10.32 C ATOM 909 OG SER A 57 -13.620 -4.970 -0.389 1.00 13.59 O ATOM 0 H SER A 57 -10.602 -4.727 -0.937 1.00 8.92 H new ATOM 0 HA SER A 57 -11.896 -4.702 1.401 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.200 -6.236 -1.190 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.099 -6.890 0.165 1.00 10.32 H new ATOM 0 HG SER A 57 -14.315 -5.285 -1.004 1.00 13.59 H new ATOM 915 N ASP A 58 -10.426 -7.733 0.984 1.00 9.11 N ATOM 916 CA ASP A 58 -9.915 -8.896 1.640 1.00 7.91 C ATOM 917 C ASP A 58 -9.290 -8.614 2.963 1.00 9.12 C ATOM 918 O ASP A 58 -9.627 -9.171 4.006 1.00 8.61 O ATOM 919 CB ASP A 58 -8.887 -9.732 0.859 1.00 8.41 C ATOM 920 CG ASP A 58 -9.427 -10.414 -0.389 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.522 -11.033 -0.306 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.878 -10.295 -1.517 1.00 10.05 O ATOM 0 H ASP A 58 -10.168 -7.733 -0.003 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.834 -9.474 1.739 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.058 -9.085 0.571 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.480 -10.494 1.524 1.00 8.41 H new ATOM 927 N TYR A 59 -8.378 -7.627 3.024 1.00 7.97 N ATOM 928 CA TYR A 59 -7.678 -7.253 4.213 1.00 8.45 C ATOM 929 C TYR A 59 -8.432 -6.442 5.211 1.00 10.98 C ATOM 930 O TYR A 59 -7.992 -6.361 6.357 1.00 12.95 O ATOM 931 CB TYR A 59 -6.359 -6.489 4.008 1.00 7.94 C ATOM 932 CG TYR A 59 -5.300 -7.363 3.431 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.683 -8.364 4.144 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.954 -7.242 2.105 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.661 -9.120 3.619 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.910 -7.941 1.548 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.303 -8.913 2.308 1.00 6.76 C ATOM 938 OH TYR A 59 -2.408 -9.880 1.802 1.00 7.63 O ATOM 0 H TYR A 59 -8.118 -7.067 2.212 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.500 -8.258 4.594 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.530 -5.639 3.347 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.019 -6.087 4.962 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.013 -8.564 5.153 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.524 -6.572 1.478 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.152 -9.858 4.222 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.576 -7.733 0.542 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.382 -9.822 0.824 1.00 7.63 H new ATOM 948 N ASN A 60 -9.646 -6.003 4.833 1.00 12.38 N ATOM 949 CA ASN A 60 -10.597 -5.206 5.544 1.00 13.94 C ATOM 950 C ASN A 60 -10.199 -3.788 5.765 1.00 14.16 C ATOM 951 O ASN A 60 -10.308 -3.188 6.833 1.00 14.26 O ATOM 952 CB ASN A 60 -10.974 -5.921 6.852 1.00 19.23 C ATOM 953 CG ASN A 60 -12.084 -5.196 7.600 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.011 -4.684 8.716 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.303 -5.256 6.999 1.00 24.09 N ATOM 0 H ASN A 60 -10.002 -6.241 3.907 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.474 -5.116 4.903 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.292 -6.939 6.629 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.094 -5.994 7.491 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.125 -4.882 7.474 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.395 -5.675 6.074 1.00 24.09 H new ATOM 962 N ILE A 61 -9.532 -3.192 4.760 1.00 11.08 N ATOM 963 CA ILE A 61 -8.895 -1.914 4.688 1.00 11.78 C ATOM 964 C ILE A 61 -9.969 -0.949 4.321 1.00 13.74 C ATOM 965 O ILE A 61 -10.561 -1.105 3.254 1.00 14.60 O ATOM 966 CB ILE A 61 -7.698 -1.808 3.790 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.592 -2.770 4.256 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.975 -0.452 3.851 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.346 -2.790 3.371 1.00 11.42 C ATOM 0 H ILE A 61 -9.428 -3.684 3.872 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.445 -1.700 5.658 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.110 -2.003 2.800 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.297 -2.498 5.269 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.003 -3.778 4.304 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.123 -0.463 3.171 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.663 0.341 3.557 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.626 -0.271 4.868 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.622 -3.496 3.778 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.622 -3.094 2.361 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.904 -1.794 3.342 1.00 11.42 H new ATOM 981 N GLN A 62 -10.399 -0.069 5.243 1.00 13.97 N ATOM 982 CA GLN A 62 -11.429 0.884 4.968 1.00 15.52 C ATOM 983 C GLN A 62 -10.902 2.182 4.461 1.00 13.94 C ATOM 984 O GLN A 62 -9.719 2.517 4.433 1.00 12.15 O ATOM 985 CB GLN A 62 -12.256 1.111 6.244 1.00 19.53 C ATOM 986 CG GLN A 62 -12.798 -0.201 6.814 1.00 26.38 C ATOM 987 CD GLN A 62 -13.821 -1.016 6.036 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.162 -0.740 4.887 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.317 -2.150 6.599 1.00 32.71 N ATOM 0 H GLN A 62 -10.027 -0.018 6.191 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.053 0.474 4.174 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.638 1.605 6.994 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.087 1.782 6.024 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -11.942 -0.850 6.998 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.239 0.027 7.784 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.052 -2.405 7.550 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.954 -2.746 6.070 1.00 32.71 H new ATOM 998 N LYS A 63 -11.784 3.023 3.892 1.00 11.73 N ATOM 999 CA LYS A 63 -11.505 4.389 3.573 1.00 11.97 C ATOM 1000 C LYS A 63 -10.996 5.220 4.699 1.00 10.41 C ATOM 1001 O LYS A 63 -11.219 4.977 5.884 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.721 5.089 2.942 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.762 5.822 3.789 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.441 5.136 4.976 1.00 20.19 C ATOM 1005 CE LYS A 63 -14.425 5.833 6.338 1.00 23.42 C ATOM 1006 NZ LYS A 63 -14.934 7.220 6.249 1.00 25.97 N ATOM 0 H LYS A 63 -12.732 2.739 3.644 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.690 4.316 2.853 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.331 5.813 2.227 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.257 4.332 2.369 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.283 6.723 4.173 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.553 6.145 3.112 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.483 4.964 4.706 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -13.978 4.157 5.101 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.033 5.267 7.044 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -13.408 5.843 6.730 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -14.924 7.655 7.194 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -14.329 7.771 5.608 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.907 7.210 5.883 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.129 6.184 4.340 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.367 6.979 5.251 1.00 10.94 C ATOM 1022 C GLU A 64 -8.453 6.279 6.196 1.00 9.74 C ATOM 1023 O GLU A 64 -8.297 6.701 7.341 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.224 8.011 6.004 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.001 8.930 5.059 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.290 9.506 5.628 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.295 10.400 6.515 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.356 9.058 5.127 1.00 31.72 O ATOM 0 H GLU A 64 -9.951 6.420 3.364 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.691 7.483 4.561 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.925 7.490 6.656 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.581 8.614 6.645 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.352 9.755 4.765 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.240 8.374 4.152 1.00 24.16 H new ATOM 1035 N SER A 65 -7.922 5.146 5.702 1.00 6.85 N ATOM 1036 CA SER A 65 -6.973 4.356 6.423 1.00 6.90 C ATOM 1037 C SER A 65 -5.604 4.687 5.936 1.00 4.72 C ATOM 1038 O SER A 65 -5.332 4.834 4.746 1.00 3.91 O ATOM 1039 CB SER A 65 -7.075 2.828 6.279 1.00 7.28 C ATOM 1040 OG SER A 65 -8.309 2.393 6.831 1.00 10.56 O ATOM 0 H SER A 65 -8.157 4.771 4.783 1.00 6.85 H new ATOM 0 HA SER A 65 -7.185 4.602 7.463 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.011 2.544 5.229 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.243 2.345 6.791 1.00 7.28 H new ATOM 0 HG SER A 65 -8.993 2.377 6.130 1.00 10.56 H new ATOM 1046 N THR A 66 -4.655 4.705 6.890 1.00 4.48 N ATOM 1047 CA THR A 66 -3.230 4.779 6.798 1.00 3.80 C ATOM 1048 C THR A 66 -2.516 3.472 6.791 1.00 4.60 C ATOM 1049 O THR A 66 -2.374 2.910 7.876 1.00 5.33 O ATOM 1050 CB THR A 66 -2.655 5.636 7.887 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.306 6.897 7.915 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.153 5.853 7.633 1.00 3.40 C ATOM 0 H THR A 66 -4.937 4.661 7.869 1.00 4.48 H new ATOM 0 HA THR A 66 -3.063 5.226 5.818 1.00 3.80 H new ATOM 0 HB THR A 66 -2.802 5.133 8.843 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.924 7.447 8.631 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.736 6.476 8.425 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.643 4.890 7.623 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.014 6.347 6.672 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.043 2.987 5.628 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.150 1.883 5.460 1.00 3.85 C ATOM 1062 C LEU A 67 0.211 2.462 5.641 1.00 3.80 C ATOM 1063 O LEU A 67 0.429 3.635 5.341 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.247 1.286 4.046 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.525 0.561 3.594 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.681 1.507 3.227 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.115 -0.400 2.466 1.00 8.12 C ATOM 0 H LEU A 67 -2.308 3.402 4.735 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.383 1.084 6.164 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.071 2.098 3.341 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.421 0.583 3.936 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.949 -0.004 4.424 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.547 0.921 2.918 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.944 2.114 4.094 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.373 2.158 2.409 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.993 -0.940 2.111 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.681 0.169 1.643 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.380 -1.111 2.843 1.00 8.12 H new ATOM 1079 N HIS A 68 1.179 1.634 6.073 1.00 2.94 N ATOM 1080 CA HIS A 68 2.574 1.946 6.073 1.00 4.17 C ATOM 1081 C HIS A 68 3.307 1.524 4.847 1.00 5.32 C ATOM 1082 O HIS A 68 2.892 0.542 4.233 1.00 7.70 O ATOM 1083 CB HIS A 68 3.299 1.200 7.206 1.00 5.57 C ATOM 1084 CG HIS A 68 2.662 1.444 8.543 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.811 2.661 9.177 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.773 0.730 9.284 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.011 2.658 10.277 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.356 1.514 10.340 1.00 16.30 N ATOM 0 H HIS A 68 0.979 0.703 6.439 1.00 2.94 H new ATOM 0 HA HIS A 68 2.588 3.032 6.168 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.297 0.131 6.994 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.341 1.517 7.239 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.448 -0.280 9.080 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.925 3.466 10.988 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.665 1.255 11.044 1.00 16.30 H new ATOM 1096 N LEU A 69 4.409 2.207 4.490 1.00 5.29 N ATOM 1097 CA LEU A 69 5.364 1.838 3.491 1.00 3.97 C ATOM 1098 C LEU A 69 6.723 1.682 4.083 1.00 5.07 C ATOM 1099 O LEU A 69 7.346 2.678 4.444 1.00 4.34 O ATOM 1100 CB LEU A 69 5.260 2.910 2.394 1.00 6.08 C ATOM 1101 CG LEU A 69 6.193 2.687 1.192 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.616 1.556 0.324 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.551 3.929 0.358 1.00 6.87 C ATOM 0 H LEU A 69 4.651 3.091 4.938 1.00 5.29 H new ATOM 0 HA LEU A 69 5.161 0.861 3.052 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.231 2.947 2.037 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.480 3.883 2.833 1.00 6.08 H new ATOM 0 HG LEU A 69 7.159 2.407 1.611 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.268 1.387 -0.533 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.548 0.642 0.915 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.622 1.836 -0.026 1.00 9.96 H new ATOM 0 HD21 LEU A 69 7.213 3.641 -0.458 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.641 4.368 -0.051 1.00 6.87 H new ATOM 0 HD23 LEU A 69 7.053 4.660 0.991 1.00 6.87 H new ATOM 1115 N VAL A 70 7.137 0.403 4.145 1.00 4.29 N ATOM 1116 CA VAL A 70 8.468 0.031 4.509 1.00 6.26 C ATOM 1117 C VAL A 70 9.165 -0.724 3.429 1.00 9.22 C ATOM 1118 O VAL A 70 8.465 -1.031 2.466 1.00 9.36 O ATOM 1119 CB VAL A 70 8.665 -0.566 5.871 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.427 0.575 6.875 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.690 -1.721 6.158 1.00 8.54 C ATOM 0 H VAL A 70 6.531 -0.391 3.937 1.00 4.29 H new ATOM 0 HA VAL A 70 8.965 0.995 4.616 1.00 6.26 H new ATOM 0 HB VAL A 70 9.667 -0.990 5.946 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.557 0.200 7.890 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.142 1.377 6.690 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.413 0.958 6.757 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.877 -2.116 7.157 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.665 -1.355 6.099 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.836 -2.512 5.422 1.00 8.54 H new ATOM 1131 N LEU A 71 10.487 -0.961 3.496 1.00 12.71 N ATOM 1132 CA LEU A 71 11.264 -1.686 2.538 1.00 16.06 C ATOM 1133 C LEU A 71 11.414 -3.069 3.071 1.00 18.09 C ATOM 1134 O LEU A 71 11.452 -3.376 4.261 1.00 19.26 O ATOM 1135 CB LEU A 71 12.594 -0.967 2.257 1.00 17.10 C ATOM 1136 CG LEU A 71 12.363 0.447 1.700 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.619 1.331 1.776 1.00 19.57 C ATOM 1138 CD2 LEU A 71 11.801 0.521 0.270 1.00 17.51 C ATOM 0 H LEU A 71 11.052 -0.622 4.275 1.00 12.71 H new ATOM 0 HA LEU A 71 10.777 -1.739 1.564 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.177 -0.906 3.176 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.180 -1.548 1.545 1.00 17.10 H new ATOM 0 HG LEU A 71 11.589 0.829 2.366 1.00 19.37 H new ATOM 0 HD11 LEU A 71 13.395 2.317 1.369 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.932 1.430 2.815 1.00 19.57 H new ATOM 0 HD13 LEU A 71 14.422 0.873 1.198 1.00 19.57 H new ATOM 0 HD21 LEU A 71 11.678 1.565 -0.019 1.00 17.51 H new ATOM 0 HD22 LEU A 71 12.491 0.033 -0.418 1.00 17.51 H new ATOM 0 HD23 LEU A 71 10.835 0.018 0.232 1.00 17.51 H new ATOM 1150 N ARG A 72 11.469 -4.001 2.103 1.00 21.47 N ATOM 1151 CA ARG A 72 11.679 -5.397 2.335 1.00 25.83 C ATOM 1152 C ARG A 72 13.121 -5.758 2.441 1.00 27.74 C ATOM 1153 O ARG A 72 13.891 -5.578 1.498 1.00 30.65 O ATOM 1154 CB ARG A 72 11.080 -6.293 1.238 1.00 28.49 C ATOM 1155 CG ARG A 72 11.178 -7.808 1.428 1.00 31.79 C ATOM 1156 CD ARG A 72 10.518 -8.633 0.322 1.00 34.05 C ATOM 1157 NE ARG A 72 10.964 -8.237 -1.043 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.627 -8.849 -2.216 1.00 34.67 C ATOM 1159 NH1 ARG A 72 9.379 -9.368 -2.406 1.00 35.02 N ATOM 1160 NH2 ARG A 72 11.438 -8.726 -3.307 1.00 34.97 N ATOM 0 H ARG A 72 11.362 -3.772 1.115 1.00 21.47 H new ATOM 0 HA ARG A 72 11.171 -5.575 3.283 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.026 -6.035 1.132 1.00 28.49 H new ATOM 0 HB3 ARG A 72 11.566 -6.041 0.296 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.230 -8.086 1.491 1.00 31.79 H new ATOM 0 HG3 ARG A 72 10.721 -8.072 2.382 1.00 31.79 H new ATOM 0 HD2 ARG A 72 10.742 -9.688 0.480 1.00 34.05 H new ATOM 0 HD3 ARG A 72 9.436 -8.523 0.391 1.00 34.05 H new ATOM 0 HE ARG A 72 11.582 -7.428 -1.108 1.00 35.08 H new ATOM 0 HH11 ARG A 72 8.681 -9.302 -1.665 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.144 -9.822 -3.289 1.00 35.02 H new ATOM 0 HH21 ARG A 72 12.295 -8.177 -3.246 1.00 34.97 H new ATOM 0 HH22 ARG A 72 11.187 -9.183 -4.183 1.00 34.97 H new ATOM 1174 N LEU A 73 13.653 -6.184 3.600 1.00 28.93 N ATOM 1175 CA LEU A 73 15.038 -6.503 3.755 1.00 30.76 C ATOM 1176 C LEU A 73 15.318 -7.943 3.495 1.00 32.18 C ATOM 1177 O LEU A 73 14.389 -8.652 3.108 1.00 32.31 O ATOM 1178 CB LEU A 73 15.406 -6.195 5.217 1.00 30.53 C ATOM 1179 CG LEU A 73 15.304 -4.709 5.603 1.00 30.16 C ATOM 1180 CD1 LEU A 73 15.500 -4.445 7.105 1.00 29.11 C ATOM 1181 CD2 LEU A 73 16.292 -3.902 4.745 1.00 29.57 C ATOM 0 H LEU A 73 13.106 -6.310 4.452 1.00 28.93 H new ATOM 0 HA LEU A 73 15.619 -5.921 3.040 1.00 30.76 H new ATOM 0 HB2 LEU A 73 14.753 -6.773 5.872 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.425 -6.536 5.401 1.00 30.53 H new ATOM 0 HG LEU A 73 14.285 -4.381 5.398 1.00 30.16 H new ATOM 0 HD11 LEU A 73 15.414 -3.376 7.301 1.00 29.11 H new ATOM 0 HD12 LEU A 73 14.737 -4.980 7.671 1.00 29.11 H new ATOM 0 HD13 LEU A 73 16.488 -4.792 7.410 1.00 29.11 H new ATOM 0 HD21 LEU A 73 16.227 -2.847 5.011 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.306 -4.260 4.924 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.044 -4.026 3.691 1.00 29.57 H new ATOM 1193 N ARG A 74 16.576 -8.413 3.560 1.00 33.82 N ATOM 1194 CA ARG A 74 17.000 -9.656 2.994 1.00 35.33 C ATOM 1195 C ARG A 74 16.718 -10.853 3.835 1.00 36.22 C ATOM 1196 O ARG A 74 17.624 -11.261 4.561 1.00 36.70 O ATOM 1197 CB ARG A 74 18.479 -9.621 2.572 1.00 36.91 C ATOM 1198 CG ARG A 74 19.003 -10.846 1.820 1.00 38.62 C ATOM 1199 CD ARG A 74 18.321 -11.027 0.462 1.00 39.75 C ATOM 1200 NE ARG A 74 18.607 -9.874 -0.438 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.987 -9.755 -1.648 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.880 -10.447 -2.046 1.00 42.75 N ATOM 1203 NH2 ARG A 74 18.410 -8.681 -2.377 1.00 41.93 N ATOM 0 H ARG A 74 17.329 -7.906 4.026 1.00 33.82 H new ATOM 0 HA ARG A 74 16.382 -9.771 2.103 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.634 -8.743 1.945 1.00 36.91 H new ATOM 0 HB3 ARG A 74 19.086 -9.484 3.467 1.00 36.91 H new ATOM 0 HG2 ARG A 74 20.079 -10.748 1.674 1.00 38.62 H new ATOM 0 HG3 ARG A 74 18.844 -11.738 2.426 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.668 -11.950 -0.003 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.244 -11.125 0.602 1.00 39.75 H new ATOM 0 HE ARG A 74 19.277 -9.163 -0.145 1.00 41.13 H new ATOM 0 HH11 ARG A 74 16.446 -11.122 -1.416 1.00 42.75 H new ATOM 0 HH12 ARG A 74 16.486 -10.290 -2.974 1.00 42.75 H new ATOM 0 HH21 ARG A 74 19.126 -8.059 -2.001 1.00 41.93 H new ATOM 0 HH22 ARG A 74 18.010 -8.500 -3.298 1.00 41.93 H new ATOM 1217 N GLY A 75 15.508 -11.439 3.794 1.00 36.31 N ATOM 1218 CA GLY A 75 15.334 -12.634 4.560 1.00 36.07 C ATOM 1219 C GLY A 75 14.100 -13.357 4.141 1.00 36.16 C ATOM 1220 O GLY A 75 14.142 -14.318 3.375 1.00 36.26 O ATOM 0 H GLY A 75 14.698 -11.113 3.267 1.00 36.31 H new ATOM 0 HA2 GLY A 75 16.201 -13.282 4.433 1.00 36.07 H new ATOM 0 HA3 GLY A 75 15.274 -12.386 5.620 1.00 36.07 H new ATOM 1224 N GLY A 76 12.944 -12.958 4.702 1.00 36.05 N ATOM 1225 CA GLY A 76 11.674 -13.186 4.086 1.00 36.19 C ATOM 1226 C GLY A 76 10.994 -11.830 3.964 1.00 36.20 C ATOM 1227 O GLY A 76 10.595 -11.356 2.867 1.00 36.13 O ATOM 1228 OXT GLY A 76 10.908 -11.116 4.999 1.00 36.27 O ATOM 0 H GLY A 76 12.890 -12.470 5.596 1.00 36.05 H new ATOM 0 HA2 GLY A 76 11.797 -13.646 3.106 1.00 36.19 H new ATOM 0 HA3 GLY A 76 11.071 -13.868 4.685 1.00 36.19 H new TER 1232 GLY A 76