USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 7 THR OG1 : rot 180:sc= 0.372 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.203 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 163:sc= 1.29 (180deg=1.2) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 1.09 (180deg=0.632) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0493 USER MOD Single : A 25 ASN : amide:sc= -0.339 X(o=-0.34,f=-0.22) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 1.16 (180deg=1.15) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0012) USER MOD Single : A 31 GLN : amide:sc= -0.0572 X(o=-0.057,f=-0.013) USER MOD Single : A 33 LYS NZ :NH3+ 174:sc= -0.0607 (180deg=-0.112) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 41 GLN : amide:sc= -0.447 K(o=-0.45,f=-6.4!) USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= -0.0229 (180deg=-0.245) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -66:sc= 0.915 USER MOD Single : A 57 SER OG : rot 54:sc= 0.179 USER MOD Single : A 59 TYR OH : rot 180:sc= 0.936 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 62 GLN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.176) USER MOD Single : A 65 SER OG : rot 78:sc= 1.16 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0 X(o=0,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.905 5.732 -3.142 1.00 9.67 N ATOM 2 CA MET A 1 -11.611 6.164 -1.758 1.00 10.38 C ATOM 3 C MET A 1 -10.169 6.419 -1.483 1.00 9.62 C ATOM 4 O MET A 1 -9.275 5.823 -2.082 1.00 9.62 O ATOM 5 CB MET A 1 -12.236 5.065 -0.881 1.00 13.77 C ATOM 6 CG MET A 1 -11.603 3.673 -0.883 1.00 16.29 C ATOM 7 SD MET A 1 -12.338 2.536 0.330 1.00 17.17 S ATOM 8 CE MET A 1 -10.911 1.421 0.460 1.00 16.11 C ATOM 0 H1 MET A 1 -12.853 5.305 -3.179 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.871 6.555 -3.777 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.198 5.032 -3.445 1.00 9.67 H new ATOM 0 HA MET A 1 -12.037 7.145 -1.545 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.238 5.425 0.148 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.278 4.954 -1.183 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.700 3.241 -1.879 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.536 3.768 -0.679 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.136 0.623 1.168 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.696 0.989 -0.518 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.043 1.980 0.808 1.00 16.11 H new ATOM 20 N GLN A 2 -9.910 7.356 -0.554 1.00 9.27 N ATOM 21 CA GLN A 2 -8.586 7.704 -0.141 1.00 9.07 C ATOM 22 C GLN A 2 -7.975 6.758 0.834 1.00 8.72 C ATOM 23 O GLN A 2 -8.612 6.521 1.859 1.00 8.22 O ATOM 24 CB GLN A 2 -8.448 9.125 0.431 1.00 14.46 C ATOM 25 CG GLN A 2 -9.064 10.165 -0.508 1.00 17.01 C ATOM 26 CD GLN A 2 -8.712 11.607 -0.173 1.00 20.10 C ATOM 27 OE1 GLN A 2 -8.052 12.319 -0.928 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.314 12.017 0.975 1.00 19.49 N ATOM 0 H GLN A 2 -10.640 7.886 -0.077 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.042 7.646 -1.084 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -8.936 9.176 1.404 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -7.394 9.354 0.590 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.740 9.953 -1.527 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.148 10.056 -0.489 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.843 11.352 1.539 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -9.237 12.990 1.272 1.00 19.49 H new ATOM 37 N ILE A 3 -6.769 6.198 0.629 1.00 5.87 N ATOM 38 CA ILE A 3 -6.043 5.682 1.748 1.00 5.07 C ATOM 39 C ILE A 3 -4.724 6.339 1.968 1.00 4.01 C ATOM 40 O ILE A 3 -4.207 6.906 1.007 1.00 4.61 O ATOM 41 CB ILE A 3 -5.886 4.191 1.793 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.278 3.693 0.471 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.242 3.574 2.175 1.00 5.58 C ATOM 44 CD1 ILE A 3 -3.761 3.587 0.618 1.00 10.83 C ATOM 0 H ILE A 3 -6.309 6.104 -0.277 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.703 5.945 2.575 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.180 3.870 2.559 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.698 2.722 0.208 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.529 4.379 -0.338 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.150 2.489 2.213 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.549 3.947 3.152 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.989 3.849 1.431 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.329 3.234 -0.318 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.350 4.567 0.861 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -3.521 2.884 1.416 1.00 10.83 H new ATOM 56 N PHE A 4 -4.109 6.278 3.162 1.00 4.55 N ATOM 57 CA PHE A 4 -2.929 7.023 3.477 1.00 4.68 C ATOM 58 C PHE A 4 -1.872 5.989 3.654 1.00 5.30 C ATOM 59 O PHE A 4 -2.093 4.987 4.332 1.00 5.58 O ATOM 60 CB PHE A 4 -3.003 7.936 4.712 1.00 4.83 C ATOM 61 CG PHE A 4 -4.224 8.787 4.646 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.481 9.680 3.632 1.00 6.69 C ATOM 63 CD2 PHE A 4 -5.074 8.743 5.726 1.00 8.34 C ATOM 64 CE1 PHE A 4 -5.614 10.459 3.643 1.00 9.10 C ATOM 65 CE2 PHE A 4 -6.166 9.574 5.806 1.00 10.61 C ATOM 66 CZ PHE A 4 -6.425 10.419 4.752 1.00 8.90 C ATOM 0 H PHE A 4 -4.441 5.695 3.930 1.00 4.55 H new ATOM 0 HA PHE A 4 -2.742 7.735 2.673 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.019 7.333 5.620 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.114 8.565 4.763 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.782 9.771 2.814 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -4.880 8.043 6.525 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -5.861 11.087 2.800 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -6.806 9.564 6.676 1.00 10.61 H new ATOM 0 HZ PHE A 4 -7.287 11.067 4.797 1.00 8.90 H new ATOM 76 N VAL A 5 -0.665 6.190 3.095 1.00 4.44 N ATOM 77 CA VAL A 5 0.477 5.346 3.264 1.00 3.87 C ATOM 78 C VAL A 5 1.544 6.229 3.814 1.00 4.93 C ATOM 79 O VAL A 5 2.010 7.143 3.136 1.00 6.84 O ATOM 80 CB VAL A 5 0.935 4.639 2.023 1.00 2.99 C ATOM 81 CG1 VAL A 5 2.335 4.015 2.146 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.086 3.545 1.667 1.00 9.13 C ATOM 0 H VAL A 5 -0.476 6.989 2.490 1.00 4.44 H new ATOM 0 HA VAL A 5 0.219 4.523 3.931 1.00 3.87 H new ATOM 0 HB VAL A 5 1.003 5.390 1.236 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.597 3.522 1.210 1.00 5.28 H new ATOM 0 HG12 VAL A 5 3.064 4.796 2.361 1.00 5.28 H new ATOM 0 HG13 VAL A 5 2.338 3.284 2.954 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.238 3.025 0.766 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.159 2.834 2.490 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.061 4.000 1.493 1.00 9.13 H new ATOM 92 N LYS A 6 2.024 5.897 5.026 1.00 6.04 N ATOM 93 CA LYS A 6 2.917 6.744 5.755 1.00 6.12 C ATOM 94 C LYS A 6 4.243 6.069 5.679 1.00 6.57 C ATOM 95 O LYS A 6 4.266 4.850 5.842 1.00 5.76 O ATOM 96 CB LYS A 6 2.539 6.845 7.243 1.00 7.45 C ATOM 97 CG LYS A 6 1.137 7.410 7.478 1.00 11.12 C ATOM 98 CD LYS A 6 0.841 8.077 8.823 1.00 14.54 C ATOM 99 CE LYS A 6 -0.425 8.902 9.063 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.497 9.825 10.218 1.00 20.55 N ATOM 0 H LYS A 6 1.789 5.029 5.507 1.00 6.04 H new ATOM 0 HA LYS A 6 2.896 7.751 5.337 1.00 6.12 H new ATOM 0 HB2 LYS A 6 2.604 5.855 7.694 1.00 7.45 H new ATOM 0 HB3 LYS A 6 3.267 7.476 7.753 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.937 8.140 6.694 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.424 6.596 7.346 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.846 7.286 9.573 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.686 8.729 9.042 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.603 9.492 8.164 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.256 8.202 9.154 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.422 10.300 10.226 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.376 9.287 11.100 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.257 10.537 10.141 1.00 20.55 H new ATOM 114 N THR A 7 5.299 6.861 5.426 1.00 7.41 N ATOM 115 CA THR A 7 6.620 6.385 5.155 1.00 7.48 C ATOM 116 C THR A 7 7.392 6.456 6.427 1.00 8.75 C ATOM 117 O THR A 7 6.961 6.811 7.523 1.00 8.58 O ATOM 118 CB THR A 7 7.374 6.947 3.987 1.00 9.61 C ATOM 119 OG1 THR A 7 7.593 8.343 4.130 1.00 11.78 O ATOM 120 CG2 THR A 7 6.531 6.792 2.710 1.00 9.17 C ATOM 0 H THR A 7 5.229 7.878 5.409 1.00 7.41 H new ATOM 0 HA THR A 7 6.488 5.364 4.797 1.00 7.48 H new ATOM 0 HB THR A 7 8.322 6.411 3.935 1.00 9.61 H new ATOM 0 HG1 THR A 7 8.088 8.678 3.353 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.079 7.200 1.861 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.326 5.736 2.535 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.590 7.330 2.828 1.00 9.17 H new ATOM 128 N LEU A 8 8.610 5.893 6.337 1.00 9.84 N ATOM 129 CA LEU A 8 9.591 5.870 7.377 1.00 14.15 C ATOM 130 C LEU A 8 10.351 7.135 7.581 1.00 17.37 C ATOM 131 O LEU A 8 10.709 7.388 8.730 1.00 17.01 O ATOM 132 CB LEU A 8 10.609 4.720 7.292 1.00 16.63 C ATOM 133 CG LEU A 8 9.918 3.350 7.181 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.781 2.254 6.534 1.00 18.59 C ATOM 135 CD2 LEU A 8 9.305 2.817 8.486 1.00 19.31 C ATOM 0 H LEU A 8 8.928 5.426 5.488 1.00 9.84 H new ATOM 0 HA LEU A 8 8.942 5.713 8.239 1.00 14.15 H new ATOM 0 HB2 LEU A 8 11.256 4.871 6.428 1.00 16.63 H new ATOM 0 HB3 LEU A 8 11.248 4.734 8.175 1.00 16.63 H new ATOM 0 HG LEU A 8 9.093 3.578 6.506 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.217 1.322 6.496 1.00 18.59 H new ATOM 0 HD12 LEU A 8 11.054 2.555 5.523 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.685 2.107 7.125 1.00 18.59 H new ATOM 0 HD21 LEU A 8 8.843 1.847 8.301 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.087 2.709 9.238 1.00 19.31 H new ATOM 0 HD23 LEU A 8 8.550 3.516 8.845 1.00 19.31 H new ATOM 147 N THR A 9 10.693 7.928 6.550 1.00 18.33 N ATOM 148 CA THR A 9 11.244 9.240 6.697 1.00 19.24 C ATOM 149 C THR A 9 10.178 10.072 7.322 1.00 19.48 C ATOM 150 O THR A 9 10.292 10.617 8.419 1.00 23.14 O ATOM 151 CB THR A 9 11.652 9.839 5.383 1.00 18.97 C ATOM 152 OG1 THR A 9 10.788 9.553 4.294 1.00 20.24 O ATOM 153 CG2 THR A 9 12.837 8.941 4.993 1.00 19.70 C ATOM 0 H THR A 9 10.582 7.645 5.576 1.00 18.33 H new ATOM 0 HA THR A 9 12.147 9.196 7.306 1.00 19.24 H new ATOM 0 HB THR A 9 11.752 10.916 5.515 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.130 9.984 3.483 1.00 20.24 H new ATOM 0 HG21 THR A 9 13.242 9.269 4.036 1.00 19.70 H new ATOM 0 HG22 THR A 9 13.612 9.009 5.757 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.499 7.908 4.910 1.00 19.70 H new ATOM 161 N GLY A 10 9.141 10.316 6.502 1.00 19.43 N ATOM 162 CA GLY A 10 8.011 11.074 6.941 1.00 18.74 C ATOM 163 C GLY A 10 7.331 11.819 5.844 1.00 17.62 C ATOM 164 O GLY A 10 7.326 13.048 5.786 1.00 19.74 O ATOM 0 H GLY A 10 9.085 9.990 5.537 1.00 19.43 H new ATOM 0 HA2 GLY A 10 7.294 10.402 7.412 1.00 18.74 H new ATOM 0 HA3 GLY A 10 8.333 11.782 7.705 1.00 18.74 H new ATOM 168 N LYS A 11 6.682 11.073 4.933 1.00 13.56 N ATOM 169 CA LYS A 11 5.808 11.578 3.920 1.00 11.91 C ATOM 170 C LYS A 11 4.623 10.681 4.030 1.00 10.18 C ATOM 171 O LYS A 11 4.724 9.511 4.396 1.00 9.10 O ATOM 172 CB LYS A 11 6.509 11.396 2.563 1.00 13.43 C ATOM 173 CG LYS A 11 5.799 12.009 1.355 1.00 16.69 C ATOM 174 CD LYS A 11 6.624 11.912 0.070 1.00 17.92 C ATOM 175 CE LYS A 11 6.065 12.713 -1.107 1.00 20.81 C ATOM 176 NZ LYS A 11 6.819 12.630 -2.378 1.00 21.93 N ATOM 0 H LYS A 11 6.773 10.058 4.902 1.00 13.56 H new ATOM 0 HA LYS A 11 5.542 12.630 4.018 1.00 11.91 H new ATOM 0 HB2 LYS A 11 7.507 11.829 2.631 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.636 10.329 2.382 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.844 11.506 1.207 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.579 13.056 1.562 1.00 16.69 H new ATOM 0 HD2 LYS A 11 7.637 12.255 0.278 1.00 17.92 H new ATOM 0 HD3 LYS A 11 6.696 10.864 -0.222 1.00 17.92 H new ATOM 0 HE2 LYS A 11 5.044 12.379 -1.293 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.009 13.761 -0.811 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.249 13.037 -3.147 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 7.709 13.160 -2.289 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 7.029 11.634 -2.593 1.00 21.93 H new ATOM 190 N THR A 12 3.424 11.196 3.703 1.00 9.63 N ATOM 191 CA THR A 12 2.194 10.473 3.792 1.00 9.85 C ATOM 192 C THR A 12 1.522 10.581 2.466 1.00 11.66 C ATOM 193 O THR A 12 0.907 11.623 2.244 1.00 12.33 O ATOM 194 CB THR A 12 1.288 11.041 4.844 1.00 10.85 C ATOM 195 OG1 THR A 12 1.897 10.804 6.105 1.00 10.91 O ATOM 196 CG2 THR A 12 0.021 10.185 5.012 1.00 9.63 C ATOM 0 H THR A 12 3.307 12.151 3.364 1.00 9.63 H new ATOM 0 HA THR A 12 2.404 9.438 4.063 1.00 9.85 H new ATOM 0 HB THR A 12 1.092 12.076 4.566 1.00 10.85 H new ATOM 0 HG1 THR A 12 1.328 11.166 6.816 1.00 10.91 H new ATOM 0 HG21 THR A 12 -0.615 10.623 5.781 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.523 10.151 4.068 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.302 9.174 5.306 1.00 9.63 H new ATOM 204 N ILE A 13 1.767 9.636 1.542 1.00 10.42 N ATOM 205 CA ILE A 13 1.245 9.536 0.214 1.00 11.84 C ATOM 206 C ILE A 13 -0.158 9.034 0.229 1.00 10.55 C ATOM 207 O ILE A 13 -0.444 8.011 0.850 1.00 11.92 O ATOM 208 CB ILE A 13 2.139 8.802 -0.741 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.181 7.305 -0.392 1.00 14.87 C ATOM 210 CG2 ILE A 13 3.476 9.547 -0.584 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.439 6.619 -0.921 1.00 16.46 C ATOM 0 H ILE A 13 2.397 8.861 1.749 1.00 10.42 H new ATOM 0 HA ILE A 13 1.219 10.548 -0.190 1.00 11.84 H new ATOM 0 HB ILE A 13 1.815 8.802 -1.782 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.133 7.186 0.690 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.301 6.813 -0.806 1.00 14.87 H new ATOM 0 HG21 ILE A 13 4.222 9.098 -1.240 1.00 17.08 H new ATOM 0 HG22 ILE A 13 3.342 10.595 -0.851 1.00 17.08 H new ATOM 0 HG23 ILE A 13 3.813 9.476 0.450 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.420 5.564 -0.648 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.475 6.712 -2.006 1.00 16.46 H new ATOM 0 HD13 ILE A 13 4.321 7.090 -0.487 1.00 16.46 H new ATOM 223 N THR A 14 -1.039 9.822 -0.411 1.00 9.39 N ATOM 224 CA THR A 14 -2.397 9.382 -0.501 1.00 9.63 C ATOM 225 C THR A 14 -2.710 8.717 -1.797 1.00 11.20 C ATOM 226 O THR A 14 -2.642 9.374 -2.835 1.00 11.63 O ATOM 227 CB THR A 14 -3.406 10.484 -0.364 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.315 11.277 0.810 1.00 16.30 O ATOM 229 CG2 THR A 14 -4.873 10.027 -0.435 1.00 11.66 C ATOM 0 H THR A 14 -0.829 10.720 -0.847 1.00 9.39 H new ATOM 0 HA THR A 14 -2.475 8.686 0.335 1.00 9.63 H new ATOM 0 HB THR A 14 -3.132 11.081 -1.234 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.015 11.963 0.797 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.529 10.891 -0.327 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.059 9.549 -1.397 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.072 9.317 0.368 1.00 11.66 H new ATOM 237 N LEU A 15 -3.078 7.424 -1.777 1.00 8.29 N ATOM 238 CA LEU A 15 -3.415 6.759 -2.997 1.00 9.03 C ATOM 239 C LEU A 15 -4.900 6.738 -3.116 1.00 8.59 C ATOM 240 O LEU A 15 -5.610 6.609 -2.120 1.00 7.79 O ATOM 241 CB LEU A 15 -2.996 5.286 -3.134 1.00 11.08 C ATOM 242 CG LEU A 15 -1.501 4.941 -3.022 1.00 15.79 C ATOM 243 CD1 LEU A 15 -0.625 6.020 -3.681 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.058 4.604 -1.588 1.00 15.88 C ATOM 0 H LEU A 15 -3.142 6.849 -0.937 1.00 8.29 H new ATOM 0 HA LEU A 15 -2.873 7.322 -3.757 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.527 4.717 -2.371 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.348 4.928 -4.101 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.352 4.019 -3.584 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.425 5.745 -3.584 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -0.882 6.103 -4.737 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -0.796 6.978 -3.190 1.00 15.27 H new ATOM 0 HD21 LEU A 15 0.007 4.371 -1.581 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.246 5.459 -0.939 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.620 3.743 -1.226 1.00 15.88 H new ATOM 256 N GLU A 16 -5.512 6.860 -4.308 1.00 11.04 N ATOM 257 CA GLU A 16 -6.889 6.557 -4.548 1.00 11.50 C ATOM 258 C GLU A 16 -7.142 5.128 -4.886 1.00 10.13 C ATOM 259 O GLU A 16 -6.895 4.614 -5.976 1.00 9.83 O ATOM 260 CB GLU A 16 -7.509 7.464 -5.624 1.00 17.22 C ATOM 261 CG GLU A 16 -7.204 8.943 -5.382 1.00 23.33 C ATOM 262 CD GLU A 16 -7.728 9.756 -6.557 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.977 9.872 -6.671 1.00 28.90 O ATOM 264 OE2 GLU A 16 -6.966 10.391 -7.334 1.00 28.86 O ATOM 0 H GLU A 16 -5.024 7.185 -5.143 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.379 6.755 -3.595 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.130 7.173 -6.604 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.589 7.316 -5.643 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -7.671 9.277 -4.455 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -6.130 9.092 -5.270 1.00 23.33 H new ATOM 271 N VAL A 17 -7.830 4.365 -4.019 1.00 8.99 N ATOM 272 CA VAL A 17 -8.176 3.007 -4.307 1.00 8.85 C ATOM 273 C VAL A 17 -9.634 2.714 -4.227 1.00 8.04 C ATOM 274 O VAL A 17 -10.502 3.538 -3.944 1.00 8.99 O ATOM 275 CB VAL A 17 -7.391 1.994 -3.527 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.905 2.228 -3.849 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.546 2.183 -2.008 1.00 10.54 C ATOM 0 H VAL A 17 -8.150 4.693 -3.108 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.887 2.903 -5.353 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.749 1.000 -3.797 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.296 1.509 -3.300 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.740 2.101 -4.919 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.624 3.240 -3.556 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.960 1.427 -1.486 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.192 3.175 -1.727 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.596 2.081 -1.734 1.00 10.54 H new ATOM 287 N GLU A 18 -10.038 1.444 -4.408 1.00 7.29 N ATOM 288 CA GLU A 18 -11.349 0.923 -4.171 1.00 7.08 C ATOM 289 C GLU A 18 -11.306 -0.340 -3.381 1.00 6.45 C ATOM 290 O GLU A 18 -10.436 -1.178 -3.611 1.00 5.28 O ATOM 291 CB GLU A 18 -12.162 0.684 -5.454 1.00 10.28 C ATOM 292 CG GLU A 18 -12.314 1.883 -6.392 1.00 12.65 C ATOM 293 CD GLU A 18 -13.316 1.854 -7.538 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.230 0.953 -8.414 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.163 2.784 -7.617 1.00 18.17 O ATOM 0 H GLU A 18 -9.397 0.726 -4.747 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.856 1.700 -3.599 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.694 -0.128 -6.010 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.158 0.343 -5.170 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.561 2.745 -5.772 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.334 2.075 -6.828 1.00 12.65 H new ATOM 302 N PRO A 19 -12.182 -0.615 -2.461 1.00 7.24 N ATOM 303 CA PRO A 19 -12.021 -1.734 -1.579 1.00 7.07 C ATOM 304 C PRO A 19 -12.137 -3.115 -2.125 1.00 6.65 C ATOM 305 O PRO A 19 -11.742 -4.080 -1.472 1.00 6.37 O ATOM 306 CB PRO A 19 -13.053 -1.569 -0.465 1.00 7.61 C ATOM 307 CG PRO A 19 -14.188 -0.787 -1.144 1.00 8.16 C ATOM 308 CD PRO A 19 -13.446 0.056 -2.194 1.00 7.49 C ATOM 0 HA PRO A 19 -10.976 -1.687 -1.274 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.397 -2.533 -0.090 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.643 -1.025 0.385 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.918 -1.453 -1.604 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.729 -0.162 -0.433 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.037 0.144 -3.106 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.276 1.068 -1.826 1.00 7.49 H new ATOM 316 N SER A 20 -12.745 -3.272 -3.314 1.00 6.80 N ATOM 317 CA SER A 20 -12.806 -4.518 -4.013 1.00 6.28 C ATOM 318 C SER A 20 -11.561 -4.941 -4.715 1.00 8.45 C ATOM 319 O SER A 20 -11.406 -6.065 -5.189 1.00 7.26 O ATOM 320 CB SER A 20 -13.963 -4.517 -5.027 1.00 8.57 C ATOM 321 OG SER A 20 -15.218 -3.982 -4.634 1.00 11.13 O ATOM 0 H SER A 20 -13.209 -2.508 -3.805 1.00 6.80 H new ATOM 0 HA SER A 20 -12.962 -5.247 -3.218 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.630 -3.966 -5.906 1.00 8.57 H new ATOM 0 HB3 SER A 20 -14.128 -5.548 -5.341 1.00 8.57 H new ATOM 0 HG SER A 20 -15.850 -4.048 -5.380 1.00 11.13 H new ATOM 327 N ASP A 21 -10.570 -4.038 -4.815 1.00 7.50 N ATOM 328 CA ASP A 21 -9.361 -4.282 -5.537 1.00 7.70 C ATOM 329 C ASP A 21 -8.241 -4.791 -4.697 1.00 7.08 C ATOM 330 O ASP A 21 -8.318 -4.944 -3.478 1.00 8.11 O ATOM 331 CB ASP A 21 -8.980 -2.872 -6.018 1.00 11.00 C ATOM 332 CG ASP A 21 -8.096 -2.801 -7.254 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.367 -3.575 -8.210 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.208 -1.910 -7.336 1.00 14.36 O ATOM 0 H ASP A 21 -10.610 -3.115 -4.383 1.00 7.50 H new ATOM 0 HA ASP A 21 -9.517 -5.040 -6.305 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -9.897 -2.319 -6.221 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -8.471 -2.357 -5.203 1.00 11.00 H new ATOM 339 N THR A 22 -7.199 -5.332 -5.354 1.00 5.37 N ATOM 340 CA THR A 22 -6.113 -6.055 -4.769 1.00 6.01 C ATOM 341 C THR A 22 -5.106 -5.211 -4.066 1.00 8.01 C ATOM 342 O THR A 22 -4.900 -4.035 -4.361 1.00 8.11 O ATOM 343 CB THR A 22 -5.427 -7.000 -5.711 1.00 8.92 C ATOM 344 OG1 THR A 22 -5.270 -6.313 -6.944 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.311 -8.241 -5.919 1.00 9.65 C ATOM 0 H THR A 22 -7.111 -5.258 -6.367 1.00 5.37 H new ATOM 0 HA THR A 22 -6.616 -6.651 -4.007 1.00 6.01 H new ATOM 0 HB THR A 22 -4.462 -7.321 -5.318 1.00 8.92 H new ATOM 0 HG1 THR A 22 -4.822 -6.898 -7.590 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.816 -8.930 -6.603 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.475 -8.735 -4.962 1.00 9.65 H new ATOM 0 HG23 THR A 22 -7.270 -7.938 -6.340 1.00 9.65 H new ATOM 353 N ILE A 23 -4.277 -5.792 -3.181 1.00 8.32 N ATOM 354 CA ILE A 23 -3.225 -5.164 -2.444 1.00 9.92 C ATOM 355 C ILE A 23 -2.006 -4.942 -3.272 1.00 10.01 C ATOM 356 O ILE A 23 -1.378 -3.885 -3.214 1.00 8.71 O ATOM 357 CB ILE A 23 -2.995 -5.907 -1.162 1.00 10.78 C ATOM 358 CG1 ILE A 23 -4.208 -5.742 -0.230 1.00 11.38 C ATOM 359 CG2 ILE A 23 -1.775 -5.330 -0.426 1.00 10.90 C ATOM 360 CD1 ILE A 23 -4.554 -6.851 0.762 1.00 12.30 C ATOM 0 H ILE A 23 -4.350 -6.786 -2.964 1.00 8.32 H new ATOM 0 HA ILE A 23 -3.528 -4.154 -2.166 1.00 9.92 H new ATOM 0 HB ILE A 23 -2.836 -6.957 -1.408 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -4.057 -4.827 0.343 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -5.084 -5.583 -0.859 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -1.618 -5.878 0.503 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.891 -5.425 -1.057 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.949 -4.278 -0.202 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -5.436 -6.565 1.335 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -4.758 -7.774 0.219 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.715 -7.007 1.441 1.00 12.30 H new ATOM 372 N GLU A 24 -1.748 -5.824 -4.253 1.00 9.54 N ATOM 373 CA GLU A 24 -0.801 -5.688 -5.316 1.00 11.81 C ATOM 374 C GLU A 24 -0.920 -4.379 -6.018 1.00 11.14 C ATOM 375 O GLU A 24 0.063 -3.675 -6.244 1.00 10.62 O ATOM 376 CB GLU A 24 -0.936 -6.906 -6.246 1.00 19.24 C ATOM 377 CG GLU A 24 -0.246 -6.822 -7.609 1.00 27.76 C ATOM 378 CD GLU A 24 -0.412 -8.078 -8.453 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.490 -8.243 -9.084 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.452 -8.995 -8.434 1.00 36.51 O ATOM 0 H GLU A 24 -2.248 -6.712 -4.306 1.00 9.54 H new ATOM 0 HA GLU A 24 0.211 -5.678 -4.911 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.544 -7.777 -5.721 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.998 -7.087 -6.415 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.646 -5.970 -8.158 1.00 27.76 H new ATOM 0 HG3 GLU A 24 0.817 -6.633 -7.458 1.00 27.76 H new ATOM 387 N ASN A 25 -2.150 -3.982 -6.389 1.00 9.43 N ATOM 388 CA ASN A 25 -2.481 -2.765 -7.063 1.00 10.96 C ATOM 389 C ASN A 25 -2.410 -1.569 -6.177 1.00 9.68 C ATOM 390 O ASN A 25 -2.373 -0.441 -6.667 1.00 9.33 O ATOM 391 CB ASN A 25 -3.925 -2.840 -7.588 1.00 16.78 C ATOM 392 CG ASN A 25 -4.074 -3.888 -8.682 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.170 -4.519 -9.228 1.00 25.66 O ATOM 394 ND2 ASN A 25 -5.381 -4.028 -9.031 1.00 24.70 N ATOM 0 H ASN A 25 -2.973 -4.555 -6.204 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.751 -2.657 -7.865 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.600 -3.075 -6.765 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.222 -1.865 -7.975 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.644 -4.677 -9.773 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -6.098 -3.484 -8.551 1.00 24.70 H new ATOM 401 N VAL A 26 -2.333 -1.645 -4.836 1.00 6.52 N ATOM 402 CA VAL A 26 -1.970 -0.572 -3.962 1.00 5.53 C ATOM 403 C VAL A 26 -0.532 -0.256 -4.192 1.00 4.42 C ATOM 404 O VAL A 26 -0.165 0.898 -4.407 1.00 3.40 O ATOM 405 CB VAL A 26 -2.259 -0.734 -2.499 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.019 0.532 -1.659 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.732 -1.118 -2.278 1.00 8.12 C ATOM 0 H VAL A 26 -2.537 -2.508 -4.332 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.631 0.252 -4.230 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.566 -1.510 -2.174 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.253 0.325 -0.615 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.975 0.833 -1.745 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.659 1.336 -2.022 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.922 -1.231 -1.211 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.376 -0.336 -2.681 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.943 -2.059 -2.786 1.00 8.12 H new ATOM 417 N LYS A 27 0.306 -1.308 -4.183 1.00 2.64 N ATOM 418 CA LYS A 27 1.725 -1.314 -4.358 1.00 4.14 C ATOM 419 C LYS A 27 2.088 -0.817 -5.715 1.00 5.58 C ATOM 420 O LYS A 27 3.054 -0.069 -5.857 1.00 4.11 O ATOM 421 CB LYS A 27 2.226 -2.745 -4.097 1.00 3.97 C ATOM 422 CG LYS A 27 2.260 -3.166 -2.627 1.00 7.45 C ATOM 423 CD LYS A 27 2.522 -4.665 -2.462 1.00 9.02 C ATOM 424 CE LYS A 27 3.987 -5.027 -2.713 1.00 12.90 C ATOM 425 NZ LYS A 27 4.173 -6.495 -2.689 1.00 15.47 N ATOM 0 H LYS A 27 -0.051 -2.252 -4.038 1.00 2.64 H new ATOM 0 HA LYS A 27 2.208 -0.638 -3.652 1.00 4.14 H new ATOM 0 HB2 LYS A 27 1.589 -3.441 -4.643 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.230 -2.842 -4.509 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.036 -2.604 -2.107 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.311 -2.910 -2.155 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.241 -4.972 -1.455 1.00 9.02 H new ATOM 0 HD3 LYS A 27 1.889 -5.221 -3.153 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.305 -4.631 -3.677 1.00 12.90 H new ATOM 0 HE3 LYS A 27 4.617 -4.563 -1.954 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.189 -6.716 -2.674 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.720 -6.888 -1.839 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 3.740 -6.914 -3.537 1.00 15.47 H new ATOM 439 N ALA A 28 1.246 -1.087 -6.728 1.00 6.61 N ATOM 440 CA ALA A 28 1.423 -0.760 -8.109 1.00 7.74 C ATOM 441 C ALA A 28 1.401 0.725 -8.236 1.00 9.17 C ATOM 442 O ALA A 28 2.244 1.424 -8.797 1.00 11.45 O ATOM 443 CB ALA A 28 0.334 -1.424 -8.968 1.00 7.68 C ATOM 0 H ALA A 28 0.366 -1.576 -6.565 1.00 6.61 H new ATOM 0 HA ALA A 28 2.378 -1.139 -8.472 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.487 -1.163 -10.015 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.389 -2.506 -8.852 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.647 -1.074 -8.646 1.00 7.68 H new ATOM 449 N LYS A 29 0.420 1.325 -7.539 1.00 8.96 N ATOM 450 CA LYS A 29 0.301 2.744 -7.411 1.00 7.90 C ATOM 451 C LYS A 29 1.358 3.532 -6.717 1.00 6.92 C ATOM 452 O LYS A 29 1.740 4.639 -7.096 1.00 6.87 O ATOM 453 CB LYS A 29 -1.018 3.291 -6.838 1.00 10.28 C ATOM 454 CG LYS A 29 -2.228 2.920 -7.697 1.00 14.94 C ATOM 455 CD LYS A 29 -3.600 3.403 -7.223 1.00 19.69 C ATOM 456 CE LYS A 29 -4.767 3.150 -8.179 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.658 3.909 -9.445 1.00 24.98 N ATOM 0 H LYS A 29 -0.311 0.808 -7.050 1.00 8.96 H new ATOM 0 HA LYS A 29 0.394 2.899 -8.486 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.160 2.904 -5.829 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.953 4.376 -6.757 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.061 3.311 -8.701 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.263 1.834 -7.779 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.824 2.920 -6.272 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.540 4.474 -7.031 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.819 2.085 -8.405 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.700 3.417 -7.682 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.485 3.709 -10.042 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.620 4.927 -9.237 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.792 3.625 -9.946 1.00 24.98 H new ATOM 471 N ILE A 30 1.978 2.969 -5.665 1.00 4.57 N ATOM 472 CA ILE A 30 3.022 3.619 -4.936 1.00 5.58 C ATOM 473 C ILE A 30 4.286 3.655 -5.724 1.00 7.26 C ATOM 474 O ILE A 30 5.084 4.589 -5.786 1.00 9.46 O ATOM 475 CB ILE A 30 3.277 2.774 -3.723 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.027 2.906 -2.836 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.446 3.240 -2.839 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.875 1.766 -1.830 1.00 2.00 C ATOM 0 H ILE A 30 1.748 2.040 -5.313 1.00 4.57 H new ATOM 0 HA ILE A 30 2.726 4.641 -4.699 1.00 5.58 H new ATOM 0 HB ILE A 30 3.511 1.772 -4.084 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.071 3.853 -2.298 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.142 2.941 -3.471 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.550 2.566 -1.989 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.367 3.235 -3.422 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.250 4.250 -2.479 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.974 1.922 -1.237 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.800 0.818 -2.363 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.743 1.744 -1.171 1.00 2.00 H new ATOM 490 N GLN A 31 4.435 2.651 -6.607 1.00 7.06 N ATOM 491 CA GLN A 31 5.526 2.467 -7.513 1.00 8.67 C ATOM 492 C GLN A 31 5.387 3.531 -8.547 1.00 10.90 C ATOM 493 O GLN A 31 6.331 4.285 -8.776 1.00 9.63 O ATOM 494 CB GLN A 31 5.631 1.075 -8.158 1.00 9.12 C ATOM 495 CG GLN A 31 6.692 1.003 -9.258 1.00 10.76 C ATOM 496 CD GLN A 31 6.804 -0.315 -10.010 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.884 -0.891 -10.134 1.00 14.48 O ATOM 498 NE2 GLN A 31 5.629 -0.800 -10.495 1.00 14.76 N ATOM 0 H GLN A 31 3.738 1.912 -6.693 1.00 7.06 H new ATOM 0 HA GLN A 31 6.455 2.541 -6.947 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.865 0.340 -7.387 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.663 0.801 -8.577 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.487 1.792 -9.982 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.661 1.224 -8.812 1.00 10.76 H new ATOM 0 HE21 GLN A 31 4.766 -0.274 -10.359 1.00 14.76 H new ATOM 0 HE22 GLN A 31 5.612 -1.689 -10.994 1.00 14.76 H new ATOM 507 N ASP A 32 4.215 3.726 -9.178 1.00 10.93 N ATOM 508 CA ASP A 32 3.894 4.714 -10.161 1.00 14.01 C ATOM 509 C ASP A 32 4.301 6.103 -9.810 1.00 14.04 C ATOM 510 O ASP A 32 4.931 6.901 -10.504 1.00 13.39 O ATOM 511 CB ASP A 32 2.388 4.511 -10.398 1.00 18.01 C ATOM 512 CG ASP A 32 2.066 5.240 -11.695 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.576 4.847 -12.779 1.00 26.29 O ATOM 514 OD2 ASP A 32 1.230 6.182 -11.659 1.00 25.17 O ATOM 0 H ASP A 32 3.412 3.129 -8.977 1.00 10.93 H new ATOM 0 HA ASP A 32 4.468 4.583 -11.078 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.144 3.451 -10.475 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.805 4.913 -9.569 1.00 18.01 H new ATOM 519 N LYS A 33 3.956 6.427 -8.551 1.00 14.22 N ATOM 520 CA LYS A 33 3.923 7.732 -7.967 1.00 14.00 C ATOM 521 C LYS A 33 5.293 8.113 -7.522 1.00 12.37 C ATOM 522 O LYS A 33 5.843 9.110 -7.984 1.00 12.17 O ATOM 523 CB LYS A 33 2.985 7.736 -6.749 1.00 18.62 C ATOM 524 CG LYS A 33 2.579 9.154 -6.342 1.00 24.00 C ATOM 525 CD LYS A 33 1.563 9.131 -5.198 1.00 27.61 C ATOM 526 CE LYS A 33 1.002 10.482 -4.749 1.00 27.64 C ATOM 527 NZ LYS A 33 0.660 11.356 -5.893 1.00 30.06 N ATOM 0 H LYS A 33 3.675 5.709 -7.883 1.00 14.22 H new ATOM 0 HA LYS A 33 3.561 8.444 -8.709 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.092 7.155 -6.978 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.478 7.245 -5.910 1.00 18.62 H new ATOM 0 HG2 LYS A 33 3.462 9.715 -6.036 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.153 9.674 -7.200 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.727 8.498 -5.498 1.00 27.61 H new ATOM 0 HD3 LYS A 33 2.031 8.654 -4.337 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.113 10.319 -4.140 1.00 27.64 H new ATOM 0 HE3 LYS A 33 1.734 10.985 -4.117 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.191 12.216 -5.545 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.528 11.617 -6.402 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.020 10.850 -6.537 1.00 30.06 H new ATOM 541 N GLU A 34 5.933 7.310 -6.653 1.00 10.11 N ATOM 542 CA GLU A 34 7.197 7.527 -6.019 1.00 10.07 C ATOM 543 C GLU A 34 8.414 6.857 -6.556 1.00 9.32 C ATOM 544 O GLU A 34 9.552 7.233 -6.279 1.00 11.61 O ATOM 545 CB GLU A 34 7.093 7.287 -4.504 1.00 14.77 C ATOM 546 CG GLU A 34 5.941 8.044 -3.840 1.00 18.75 C ATOM 547 CD GLU A 34 6.306 9.517 -3.722 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.118 9.831 -2.811 1.00 21.95 O ATOM 549 OE2 GLU A 34 5.783 10.394 -4.460 1.00 25.19 O ATOM 0 H GLU A 34 5.522 6.421 -6.368 1.00 10.11 H new ATOM 0 HA GLU A 34 7.382 8.572 -6.270 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.968 6.220 -4.322 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.030 7.583 -4.033 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.030 7.930 -4.427 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.739 7.628 -2.853 1.00 18.75 H new ATOM 556 N GLY A 35 8.298 5.739 -7.295 1.00 7.22 N ATOM 557 CA GLY A 35 9.432 5.208 -7.986 1.00 6.29 C ATOM 558 C GLY A 35 10.117 4.074 -7.305 1.00 6.93 C ATOM 559 O GLY A 35 11.316 3.841 -7.448 1.00 7.41 O ATOM 0 H GLY A 35 7.434 5.210 -7.413 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.113 4.878 -8.974 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.154 6.010 -8.136 1.00 6.29 H new ATOM 563 N ILE A 36 9.364 3.307 -6.497 1.00 5.86 N ATOM 564 CA ILE A 36 9.981 2.360 -5.620 1.00 6.07 C ATOM 565 C ILE A 36 9.616 1.003 -6.115 1.00 6.36 C ATOM 566 O ILE A 36 8.422 0.880 -6.385 1.00 6.18 O ATOM 567 CB ILE A 36 9.552 2.579 -4.199 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.837 1.370 -3.292 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.068 2.973 -4.109 1.00 7.36 C ATOM 570 CD1 ILE A 36 9.624 1.725 -1.821 1.00 9.49 C ATOM 0 H ILE A 36 8.346 3.340 -6.450 1.00 5.86 H new ATOM 0 HA ILE A 36 11.065 2.476 -5.622 1.00 6.07 H new ATOM 0 HB ILE A 36 10.157 3.408 -3.832 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.184 0.542 -3.568 1.00 8.52 H new ATOM 0 HG13 ILE A 36 10.862 1.031 -3.443 1.00 8.52 H new ATOM 0 HG21 ILE A 36 7.794 3.123 -3.065 1.00 7.36 H new ATOM 0 HG22 ILE A 36 7.902 3.896 -4.664 1.00 7.36 H new ATOM 0 HG23 ILE A 36 7.454 2.179 -4.535 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.832 0.852 -1.202 1.00 9.49 H new ATOM 0 HD12 ILE A 36 10.296 2.537 -1.542 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.592 2.040 -1.668 1.00 9.49 H new ATOM 582 N PRO A 37 10.441 0.007 -6.238 1.00 8.65 N ATOM 583 CA PRO A 37 10.023 -1.228 -6.836 1.00 9.18 C ATOM 584 C PRO A 37 9.094 -2.015 -5.976 1.00 9.85 C ATOM 585 O PRO A 37 9.157 -1.601 -4.819 1.00 8.51 O ATOM 586 CB PRO A 37 11.358 -1.924 -7.093 1.00 11.42 C ATOM 587 CG PRO A 37 12.440 -1.300 -6.197 1.00 9.27 C ATOM 588 CD PRO A 37 11.880 0.124 -6.055 1.00 8.33 C ATOM 0 HA PRO A 37 9.429 -1.094 -7.740 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.270 -2.991 -6.887 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.637 -1.824 -8.142 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.531 -1.809 -5.238 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.426 -1.316 -6.662 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.117 0.541 -5.076 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.315 0.791 -6.799 1.00 8.33 H new ATOM 596 N PRO A 38 8.386 -3.038 -6.352 1.00 8.71 N ATOM 597 CA PRO A 38 7.518 -3.727 -5.442 1.00 9.08 C ATOM 598 C PRO A 38 8.247 -4.763 -4.658 1.00 9.28 C ATOM 599 O PRO A 38 7.792 -5.247 -3.623 1.00 6.50 O ATOM 600 CB PRO A 38 6.436 -4.328 -6.336 1.00 10.31 C ATOM 601 CG PRO A 38 7.082 -4.420 -7.728 1.00 10.81 C ATOM 602 CD PRO A 38 7.856 -3.093 -7.706 1.00 12.00 C ATOM 0 HA PRO A 38 7.097 -3.064 -4.686 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.127 -5.310 -5.978 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.545 -3.701 -6.354 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.733 -5.288 -7.836 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.348 -4.469 -8.533 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.652 -3.079 -8.451 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.206 -2.244 -7.918 1.00 12.00 H new ATOM 610 N ASP A 39 9.499 -5.090 -5.026 1.00 11.20 N ATOM 611 CA ASP A 39 10.383 -5.953 -4.306 1.00 14.96 C ATOM 612 C ASP A 39 10.876 -5.290 -3.066 1.00 13.99 C ATOM 613 O ASP A 39 11.322 -6.002 -2.168 1.00 13.75 O ATOM 614 CB ASP A 39 11.596 -6.323 -5.176 1.00 24.16 C ATOM 615 CG ASP A 39 10.966 -7.190 -6.257 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.480 -8.333 -6.043 1.00 34.22 O ATOM 617 OD2 ASP A 39 10.988 -6.705 -7.419 1.00 35.55 O ATOM 0 H ASP A 39 9.920 -4.728 -5.882 1.00 11.20 H new ATOM 0 HA ASP A 39 9.825 -6.852 -4.042 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.081 -5.441 -5.593 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.353 -6.865 -4.609 1.00 24.16 H new ATOM 622 N GLN A 40 10.797 -3.953 -2.941 1.00 11.60 N ATOM 623 CA GLN A 40 11.127 -3.345 -1.689 1.00 10.76 C ATOM 624 C GLN A 40 9.908 -3.196 -0.846 1.00 8.01 C ATOM 625 O GLN A 40 10.090 -2.986 0.351 1.00 8.96 O ATOM 626 CB GLN A 40 11.613 -1.910 -1.955 1.00 11.14 C ATOM 627 CG GLN A 40 13.109 -2.048 -2.247 1.00 14.85 C ATOM 628 CD GLN A 40 13.836 -0.750 -2.568 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.340 0.376 -2.568 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.154 -0.931 -2.851 1.00 18.16 N ATOM 0 H GLN A 40 10.514 -3.310 -3.681 1.00 11.60 H new ATOM 0 HA GLN A 40 11.876 -3.966 -1.197 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.085 -1.464 -2.798 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.437 -1.267 -1.093 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.589 -2.509 -1.384 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.236 -2.732 -3.086 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.552 -1.870 -2.847 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.744 -0.128 -3.067 1.00 18.16 H new ATOM 639 N GLN A 41 8.699 -3.273 -1.431 1.00 6.52 N ATOM 640 CA GLN A 41 7.486 -2.911 -0.767 1.00 3.87 C ATOM 641 C GLN A 41 6.872 -4.049 -0.027 1.00 4.79 C ATOM 642 O GLN A 41 6.454 -5.061 -0.588 1.00 6.34 O ATOM 643 CB GLN A 41 6.392 -2.411 -1.725 1.00 4.20 C ATOM 644 CG GLN A 41 6.746 -1.123 -2.470 1.00 3.20 C ATOM 645 CD GLN A 41 5.559 -0.689 -3.319 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.418 -0.800 -2.874 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.836 -0.352 -4.607 1.00 7.13 N ATOM 0 H GLN A 41 8.562 -3.595 -2.389 1.00 6.52 H new ATOM 0 HA GLN A 41 7.801 -2.118 -0.089 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.180 -3.192 -2.455 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.476 -2.248 -1.158 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.006 -0.338 -1.759 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.620 -1.283 -3.101 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.805 -0.276 -4.917 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.075 -0.176 -5.263 1.00 7.13 H new ATOM 656 N ARG A 42 6.593 -3.742 1.253 1.00 5.73 N ATOM 657 CA ARG A 42 5.522 -4.421 1.913 1.00 6.97 C ATOM 658 C ARG A 42 4.812 -3.417 2.755 1.00 7.15 C ATOM 659 O ARG A 42 5.340 -2.415 3.235 1.00 7.33 O ATOM 660 CB ARG A 42 6.124 -5.561 2.751 1.00 13.23 C ATOM 661 CG ARG A 42 5.241 -6.203 3.823 1.00 21.27 C ATOM 662 CD ARG A 42 5.907 -7.334 4.609 1.00 26.14 C ATOM 663 NE ARG A 42 5.682 -8.548 3.776 1.00 32.26 N ATOM 664 CZ ARG A 42 6.512 -9.630 3.714 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.371 -9.955 4.724 1.00 35.30 N ATOM 666 NH2 ARG A 42 6.421 -10.451 2.628 1.00 36.39 N ATOM 0 H ARG A 42 7.089 -3.049 1.814 1.00 5.73 H new ATOM 0 HA ARG A 42 4.808 -4.859 1.216 1.00 6.97 H new ATOM 0 HB2 ARG A 42 6.444 -6.347 2.066 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.020 -5.180 3.240 1.00 13.23 H new ATOM 0 HG2 ARG A 42 4.924 -5.430 4.523 1.00 21.27 H new ATOM 0 HG3 ARG A 42 4.340 -6.591 3.347 1.00 21.27 H new ATOM 0 HD2 ARG A 42 6.970 -7.144 4.755 1.00 26.14 H new ATOM 0 HD3 ARG A 42 5.464 -7.444 5.599 1.00 26.14 H new ATOM 0 HE ARG A 42 4.838 -8.573 3.204 1.00 32.26 H new ATOM 0 HH11 ARG A 42 7.409 -9.380 5.566 1.00 35.30 H new ATOM 0 HH12 ARG A 42 7.974 -10.773 4.637 1.00 35.30 H new ATOM 0 HH21 ARG A 42 5.746 -10.248 1.891 1.00 36.39 H new ATOM 0 HH22 ARG A 42 7.028 -11.267 2.554 1.00 36.39 H new ATOM 680 N LEU A 43 3.481 -3.605 2.810 1.00 4.65 N ATOM 681 CA LEU A 43 2.499 -2.742 3.389 1.00 3.51 C ATOM 682 C LEU A 43 1.997 -3.444 4.604 1.00 5.56 C ATOM 683 O LEU A 43 1.760 -4.650 4.652 1.00 4.19 O ATOM 684 CB LEU A 43 1.294 -2.452 2.478 1.00 3.74 C ATOM 685 CG LEU A 43 1.486 -1.525 1.266 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.391 -1.796 0.221 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.549 -0.057 1.720 1.00 9.55 C ATOM 0 H LEU A 43 3.055 -4.441 2.411 1.00 4.65 H new ATOM 0 HA LEU A 43 2.970 -1.779 3.587 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.924 -3.408 2.107 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.507 -2.024 3.099 1.00 3.74 H new ATOM 0 HG LEU A 43 2.440 -1.735 0.782 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.533 -1.136 -0.635 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.450 -2.834 -0.107 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.588 -1.611 0.663 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.685 0.587 0.851 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.620 0.208 2.226 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.386 0.076 2.405 1.00 9.55 H new ATOM 699 N ILE A 44 1.827 -2.750 5.743 1.00 4.58 N ATOM 700 CA ILE A 44 1.544 -3.283 7.039 1.00 5.55 C ATOM 701 C ILE A 44 0.350 -2.541 7.533 1.00 5.46 C ATOM 702 O ILE A 44 0.307 -1.312 7.567 1.00 6.04 O ATOM 703 CB ILE A 44 2.739 -3.025 7.910 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.004 -3.754 7.427 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.463 -3.431 9.367 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.007 -5.274 7.587 1.00 13.90 C ATOM 0 H ILE A 44 1.893 -1.732 5.757 1.00 4.58 H new ATOM 0 HA ILE A 44 1.346 -4.355 7.034 1.00 5.55 H new ATOM 0 HB ILE A 44 2.919 -1.952 7.847 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.154 -3.520 6.373 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.860 -3.350 7.968 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.347 -3.232 9.974 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.622 -2.855 9.752 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.225 -4.494 9.410 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.948 -5.677 7.213 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.896 -5.529 8.641 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.179 -5.701 7.021 1.00 13.90 H new ATOM 718 N PHE A 45 -0.614 -3.270 8.122 1.00 6.75 N ATOM 719 CA PHE A 45 -1.867 -2.789 8.617 1.00 4.70 C ATOM 720 C PHE A 45 -1.725 -3.198 10.043 1.00 6.34 C ATOM 721 O PHE A 45 -1.954 -4.350 10.408 1.00 5.45 O ATOM 722 CB PHE A 45 -2.971 -3.582 7.898 1.00 5.51 C ATOM 723 CG PHE A 45 -4.344 -3.111 8.237 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.614 -1.763 8.211 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.385 -3.983 8.453 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.886 -1.283 8.419 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.633 -3.487 8.749 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.929 -2.147 8.656 1.00 6.84 C ATOM 0 H PHE A 45 -0.508 -4.275 8.263 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.104 -1.734 8.483 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.823 -3.505 6.821 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.881 -4.637 8.158 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.810 -1.066 8.023 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.224 -5.049 8.391 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.067 -0.219 8.396 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.406 -4.172 9.065 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.942 -1.787 8.765 1.00 6.84 H new ATOM 738 N ALA A 46 -1.523 -2.164 10.879 1.00 6.53 N ATOM 739 CA ALA A 46 -1.373 -2.112 12.301 1.00 7.15 C ATOM 740 C ALA A 46 -0.231 -2.899 12.844 1.00 9.00 C ATOM 741 O ALA A 46 0.767 -2.391 13.352 1.00 11.15 O ATOM 742 CB ALA A 46 -2.669 -2.458 13.055 1.00 8.99 C ATOM 0 H ALA A 46 -1.456 -1.223 10.491 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.134 -1.065 12.486 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.491 -2.401 14.129 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.451 -1.750 12.779 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.984 -3.468 12.792 1.00 8.99 H new ATOM 748 N GLY A 47 -0.308 -4.233 12.683 1.00 9.35 N ATOM 749 CA GLY A 47 0.774 -5.135 12.931 1.00 11.68 C ATOM 750 C GLY A 47 0.938 -6.269 11.979 1.00 11.14 C ATOM 751 O GLY A 47 1.802 -7.119 12.191 1.00 13.93 O ATOM 0 H GLY A 47 -1.158 -4.701 12.368 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.700 -4.560 12.937 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.649 -5.548 13.932 1.00 11.68 H new ATOM 755 N LYS A 48 0.086 -6.427 10.951 1.00 10.47 N ATOM 756 CA LYS A 48 0.099 -7.624 10.168 1.00 8.82 C ATOM 757 C LYS A 48 0.421 -7.240 8.764 1.00 7.68 C ATOM 758 O LYS A 48 0.056 -6.149 8.331 1.00 6.47 O ATOM 759 CB LYS A 48 -1.290 -8.284 10.202 1.00 9.74 C ATOM 760 CG LYS A 48 -1.742 -8.773 11.579 1.00 14.14 C ATOM 761 CD LYS A 48 -3.148 -9.305 11.293 1.00 16.32 C ATOM 762 CE LYS A 48 -3.874 -9.557 12.616 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.165 -8.313 13.364 1.00 23.92 N ATOM 0 H LYS A 48 -0.605 -5.734 10.663 1.00 10.47 H new ATOM 0 HA LYS A 48 0.834 -8.326 10.561 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.024 -7.570 9.828 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.290 -9.130 9.515 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.085 -9.550 11.970 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.754 -7.967 12.313 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.705 -8.587 10.691 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.089 -10.228 10.716 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.809 -10.081 12.417 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.266 -10.214 13.238 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.903 -8.499 14.073 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -3.301 -7.985 13.841 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.496 -7.580 12.704 1.00 23.92 H new ATOM 777 N GLN A 49 1.015 -8.170 7.995 1.00 8.89 N ATOM 778 CA GLN A 49 1.323 -7.946 6.616 1.00 7.18 C ATOM 779 C GLN A 49 0.183 -8.220 5.696 1.00 8.23 C ATOM 780 O GLN A 49 -0.518 -9.226 5.792 1.00 9.70 O ATOM 781 CB GLN A 49 2.585 -8.719 6.197 1.00 11.67 C ATOM 782 CG GLN A 49 2.363 -10.185 5.820 1.00 15.82 C ATOM 783 CD GLN A 49 3.552 -11.129 5.932 1.00 20.21 C ATOM 784 OE1 GLN A 49 4.067 -11.353 7.027 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.054 -11.643 4.777 1.00 20.67 N ATOM 0 H GLN A 49 1.286 -9.092 8.336 1.00 8.89 H new ATOM 0 HA GLN A 49 1.525 -6.879 6.522 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.038 -8.208 5.348 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.304 -8.677 7.015 1.00 11.67 H new ATOM 0 HG2 GLN A 49 1.563 -10.576 6.449 1.00 15.82 H new ATOM 0 HG3 GLN A 49 2.004 -10.217 4.791 1.00 15.82 H new ATOM 0 HE21 GLN A 49 3.601 -11.436 3.887 1.00 20.67 H new ATOM 0 HE22 GLN A 49 4.884 -12.236 4.801 1.00 20.67 H new ATOM 794 N LEU A 50 -0.010 -7.328 4.708 1.00 6.51 N ATOM 795 CA LEU A 50 -1.060 -7.387 3.739 1.00 7.41 C ATOM 796 C LEU A 50 -0.518 -8.086 2.540 1.00 8.27 C ATOM 797 O LEU A 50 0.540 -7.749 2.010 1.00 8.34 O ATOM 798 CB LEU A 50 -1.743 -6.043 3.432 1.00 7.13 C ATOM 799 CG LEU A 50 -2.264 -5.255 4.645 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.580 -3.887 4.017 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.548 -5.830 5.266 1.00 8.14 C ATOM 0 H LEU A 50 0.601 -6.521 4.579 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.893 -7.954 4.155 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -1.035 -5.414 2.893 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -2.580 -6.230 2.759 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.542 -5.258 5.462 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.967 -3.215 4.784 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.671 -3.464 3.589 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -3.327 -4.010 3.233 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.848 -5.216 6.115 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -4.343 -5.832 4.521 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -3.364 -6.850 5.603 1.00 8.14 H new ATOM 813 N GLU A 51 -1.168 -9.210 2.190 1.00 9.43 N ATOM 814 CA GLU A 51 -0.830 -9.990 1.040 1.00 11.90 C ATOM 815 C GLU A 51 -1.343 -9.429 -0.242 1.00 11.49 C ATOM 816 O GLU A 51 -2.471 -8.959 -0.385 1.00 9.88 O ATOM 817 CB GLU A 51 -1.412 -11.396 1.267 1.00 16.56 C ATOM 818 CG GLU A 51 -1.181 -12.502 0.236 1.00 26.06 C ATOM 819 CD GLU A 51 -1.479 -13.898 0.766 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.576 -14.481 1.424 1.00 33.44 O ATOM 821 OE2 GLU A 51 -2.601 -14.418 0.528 1.00 32.13 O ATOM 0 H GLU A 51 -1.952 -9.588 2.723 1.00 9.43 H new ATOM 0 HA GLU A 51 0.255 -9.999 0.936 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.023 -11.756 2.219 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -2.490 -11.284 1.384 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -1.807 -12.312 -0.636 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.145 -12.463 -0.101 1.00 26.06 H new ATOM 828 N ASP A 52 -0.521 -9.529 -1.301 1.00 12.71 N ATOM 829 CA ASP A 52 -0.654 -9.111 -2.662 1.00 16.56 C ATOM 830 C ASP A 52 -1.932 -9.494 -3.326 1.00 15.83 C ATOM 831 O ASP A 52 -2.739 -8.604 -3.592 1.00 17.21 O ATOM 832 CB ASP A 52 0.612 -9.477 -3.455 1.00 21.05 C ATOM 833 CG ASP A 52 1.856 -8.649 -3.169 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.359 -8.760 -2.019 1.00 25.82 O ATOM 835 OD2 ASP A 52 2.393 -7.962 -4.079 1.00 28.37 O ATOM 0 H ASP A 52 0.385 -9.979 -1.172 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.735 -8.024 -2.649 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.846 -10.523 -3.259 1.00 21.05 H new ATOM 0 HB3 ASP A 52 0.384 -9.395 -4.518 1.00 21.05 H new ATOM 840 N GLY A 53 -2.199 -10.802 -3.487 1.00 15.00 N ATOM 841 CA GLY A 53 -3.341 -11.400 -4.107 1.00 11.77 C ATOM 842 C GLY A 53 -4.672 -11.303 -3.445 1.00 11.10 C ATOM 843 O GLY A 53 -5.600 -11.985 -3.876 1.00 11.25 O ATOM 0 H GLY A 53 -1.548 -11.510 -3.148 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.438 -10.964 -5.101 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -3.121 -12.459 -4.244 1.00 11.77 H new ATOM 847 N ARG A 54 -4.750 -10.569 -2.320 1.00 8.53 N ATOM 848 CA ARG A 54 -5.960 -10.437 -1.571 1.00 9.05 C ATOM 849 C ARG A 54 -6.473 -9.063 -1.837 1.00 8.96 C ATOM 850 O ARG A 54 -5.822 -8.149 -2.340 1.00 11.60 O ATOM 851 CB ARG A 54 -5.841 -10.629 -0.049 1.00 7.97 C ATOM 852 CG ARG A 54 -5.167 -11.961 0.282 1.00 9.62 C ATOM 853 CD ARG A 54 -5.415 -12.211 1.771 1.00 12.20 C ATOM 854 NE ARG A 54 -4.881 -13.563 2.099 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.589 -13.998 3.360 1.00 22.08 C ATOM 856 NH1 ARG A 54 -5.310 -13.652 4.466 1.00 23.38 N ATOM 857 NH2 ARG A 54 -3.676 -14.993 3.557 1.00 25.50 N ATOM 0 H ARG A 54 -3.960 -10.059 -1.925 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.621 -11.240 -1.898 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -5.266 -9.809 0.381 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.832 -10.596 0.404 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -5.583 -12.768 -0.322 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.099 -11.920 0.067 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.922 -11.449 2.374 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -6.480 -12.156 1.996 1.00 12.20 H new ATOM 0 HE ARG A 54 -4.722 -14.210 1.326 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -6.117 -13.035 4.376 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.041 -14.010 5.382 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -3.205 -15.418 2.758 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -3.465 -15.311 4.503 1.00 25.50 H new ATOM 871 N THR A 55 -7.744 -8.812 -1.477 1.00 9.05 N ATOM 872 CA THR A 55 -8.364 -7.523 -1.499 1.00 9.03 C ATOM 873 C THR A 55 -8.357 -6.731 -0.237 1.00 8.15 C ATOM 874 O THR A 55 -7.861 -7.157 0.805 1.00 5.91 O ATOM 875 CB THR A 55 -9.763 -7.680 -2.016 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.528 -8.473 -1.120 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.886 -8.430 -3.353 1.00 11.71 C ATOM 0 H THR A 55 -8.373 -9.547 -1.153 1.00 9.05 H new ATOM 0 HA THR A 55 -7.736 -6.921 -2.156 1.00 9.03 H new ATOM 0 HB THR A 55 -10.106 -6.652 -2.132 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.171 -9.385 -1.104 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.936 -8.491 -3.641 1.00 11.71 H new ATOM 0 HG22 THR A 55 -9.329 -7.896 -4.123 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.481 -9.436 -3.244 1.00 11.71 H new ATOM 885 N LEU A 56 -8.891 -5.498 -0.285 1.00 6.91 N ATOM 886 CA LEU A 56 -9.004 -4.575 0.801 1.00 8.29 C ATOM 887 C LEU A 56 -10.186 -4.948 1.629 1.00 8.05 C ATOM 888 O LEU A 56 -10.120 -4.752 2.842 1.00 10.17 O ATOM 889 CB LEU A 56 -8.937 -3.126 0.288 1.00 6.60 C ATOM 890 CG LEU A 56 -7.634 -2.693 -0.404 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.821 -1.229 -0.836 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.372 -2.732 0.474 1.00 9.85 C ATOM 0 H LEU A 56 -9.273 -5.118 -1.151 1.00 6.91 H new ATOM 0 HA LEU A 56 -8.155 -4.633 1.482 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.759 -2.975 -0.412 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.111 -2.459 1.132 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.471 -3.401 -1.216 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.917 -0.878 -1.334 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.664 -1.157 -1.523 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.014 -0.612 0.042 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.511 -2.408 -0.111 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.502 -2.066 1.327 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.207 -3.749 0.829 1.00 9.85 H new ATOM 904 N SER A 57 -11.225 -5.619 1.101 1.00 8.92 N ATOM 905 CA SER A 57 -12.312 -6.145 1.866 1.00 9.00 C ATOM 906 C SER A 57 -11.955 -7.389 2.604 1.00 9.44 C ATOM 907 O SER A 57 -12.617 -7.675 3.600 1.00 10.91 O ATOM 908 CB SER A 57 -13.536 -6.570 1.036 1.00 10.32 C ATOM 909 OG SER A 57 -13.921 -5.545 0.132 1.00 13.59 O ATOM 0 H SER A 57 -11.311 -5.802 0.101 1.00 8.92 H new ATOM 0 HA SER A 57 -12.543 -5.305 2.521 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.306 -7.480 0.482 1.00 10.32 H new ATOM 0 HB3 SER A 57 -14.367 -6.804 1.701 1.00 10.32 H new ATOM 0 HG SER A 57 -13.150 -5.284 -0.414 1.00 13.59 H new ATOM 915 N ASP A 58 -10.955 -8.173 2.163 1.00 9.11 N ATOM 916 CA ASP A 58 -10.436 -9.283 2.900 1.00 7.91 C ATOM 917 C ASP A 58 -9.979 -8.982 4.285 1.00 9.12 C ATOM 918 O ASP A 58 -10.118 -9.780 5.211 1.00 8.61 O ATOM 919 CB ASP A 58 -9.334 -10.041 2.140 1.00 8.41 C ATOM 920 CG ASP A 58 -9.886 -10.751 0.913 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.893 -11.491 1.076 1.00 11.70 O ATOM 922 OD2 ASP A 58 -9.307 -10.615 -0.198 1.00 10.05 O ATOM 0 H ASP A 58 -10.493 -8.030 1.265 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.310 -9.926 3.005 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.554 -9.342 1.837 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.869 -10.770 2.804 1.00 8.41 H new ATOM 927 N TYR A 59 -9.334 -7.825 4.521 1.00 7.97 N ATOM 928 CA TYR A 59 -8.734 -7.376 5.738 1.00 8.45 C ATOM 929 C TYR A 59 -9.626 -6.433 6.469 1.00 10.98 C ATOM 930 O TYR A 59 -9.416 -6.090 7.632 1.00 12.95 O ATOM 931 CB TYR A 59 -7.338 -6.802 5.441 1.00 7.94 C ATOM 932 CG TYR A 59 -6.304 -7.785 5.011 1.00 6.91 C ATOM 933 CD1 TYR A 59 -6.143 -8.119 3.687 1.00 4.59 C ATOM 934 CD2 TYR A 59 -5.572 -8.413 5.991 1.00 6.98 C ATOM 935 CE1 TYR A 59 -5.140 -9.021 3.421 1.00 5.39 C ATOM 936 CE2 TYR A 59 -4.557 -9.287 5.678 1.00 6.52 C ATOM 937 CZ TYR A 59 -4.260 -9.515 4.355 1.00 6.76 C ATOM 938 OH TYR A 59 -3.182 -10.262 3.835 1.00 7.63 O ATOM 0 H TYR A 59 -9.223 -7.134 3.779 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.598 -8.220 6.414 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.437 -6.045 4.663 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.978 -6.294 6.336 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.763 -7.701 2.908 1.00 4.59 H new ATOM 0 HD2 TYR A 59 -5.799 -8.216 7.028 1.00 6.98 H new ATOM 0 HE1 TYR A 59 -5.036 -9.367 2.403 1.00 5.39 H new ATOM 0 HE2 TYR A 59 -4.002 -9.786 6.459 1.00 6.52 H new ATOM 0 HH TYR A 59 -2.612 -10.569 4.571 1.00 7.63 H new ATOM 948 N ASN A 60 -10.689 -5.967 5.789 1.00 12.38 N ATOM 949 CA ASN A 60 -11.477 -4.820 6.119 1.00 13.94 C ATOM 950 C ASN A 60 -10.710 -3.548 6.224 1.00 14.16 C ATOM 951 O ASN A 60 -10.637 -2.905 7.270 1.00 14.26 O ATOM 952 CB ASN A 60 -12.334 -5.060 7.373 1.00 19.23 C ATOM 953 CG ASN A 60 -13.080 -6.380 7.238 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.568 -7.451 7.558 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.294 -6.424 6.626 1.00 24.09 N ATOM 0 H ASN A 60 -11.022 -6.429 4.943 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.140 -4.685 5.265 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.701 -5.078 8.260 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -13.043 -4.242 7.503 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.744 -7.322 6.449 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -14.755 -5.559 6.344 1.00 24.09 H new ATOM 962 N ILE A 61 -10.045 -3.122 5.135 1.00 11.08 N ATOM 963 CA ILE A 61 -9.357 -1.877 4.981 1.00 11.78 C ATOM 964 C ILE A 61 -10.338 -0.927 4.386 1.00 13.74 C ATOM 965 O ILE A 61 -10.907 -1.129 3.314 1.00 14.60 O ATOM 966 CB ILE A 61 -8.151 -1.925 4.091 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.125 -2.650 4.978 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.632 -0.517 3.751 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.966 -3.160 4.123 1.00 11.42 C ATOM 0 H ILE A 61 -9.984 -3.696 4.294 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.985 -1.584 5.963 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.353 -2.405 3.133 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.751 -1.972 5.745 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.602 -3.483 5.494 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.758 -0.598 3.105 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.413 0.044 3.237 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.357 0.001 4.670 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.243 -3.672 4.758 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.345 -3.853 3.372 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.481 -2.319 3.628 1.00 11.42 H new ATOM 981 N GLN A 62 -10.613 0.143 5.154 1.00 13.97 N ATOM 982 CA GLN A 62 -11.506 1.180 4.739 1.00 15.52 C ATOM 983 C GLN A 62 -10.849 2.440 4.290 1.00 13.94 C ATOM 984 O GLN A 62 -9.627 2.567 4.235 1.00 12.15 O ATOM 985 CB GLN A 62 -12.404 1.499 5.946 1.00 19.53 C ATOM 986 CG GLN A 62 -13.094 0.221 6.425 1.00 26.38 C ATOM 987 CD GLN A 62 -14.139 0.391 7.518 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.242 -0.151 7.575 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.818 1.276 8.500 1.00 32.71 N ATOM 0 H GLN A 62 -10.208 0.290 6.079 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.048 0.811 3.868 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.808 1.927 6.752 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.149 2.245 5.670 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.570 -0.254 5.567 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.329 -0.467 6.786 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -12.913 1.746 8.487 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.483 1.470 9.249 1.00 32.71 H new ATOM 998 N LYS A 63 -11.629 3.493 3.988 1.00 11.73 N ATOM 999 CA LYS A 63 -11.149 4.789 3.619 1.00 11.97 C ATOM 1000 C LYS A 63 -10.525 5.431 4.810 1.00 10.41 C ATOM 1001 O LYS A 63 -10.876 5.146 5.954 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.388 5.627 3.262 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.411 5.807 4.386 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.632 6.551 3.842 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.863 6.481 4.749 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.496 6.678 6.169 1.00 25.97 N ATOM 0 H LYS A 63 -12.647 3.437 4.002 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.432 4.720 2.801 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.056 6.613 2.936 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.887 5.161 2.412 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.709 4.836 4.782 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -12.968 6.365 5.211 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.367 7.597 3.687 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -14.889 6.140 2.866 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.583 7.242 4.448 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.352 5.514 4.628 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -16.357 6.828 6.732 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -14.996 5.836 6.518 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -14.876 7.509 6.255 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.600 6.388 4.613 1.00 10.04 N ATOM 1021 CA GLU A 64 -8.856 7.106 5.600 1.00 10.94 C ATOM 1022 C GLU A 64 -8.146 6.192 6.539 1.00 9.74 C ATOM 1023 O GLU A 64 -8.014 6.511 7.719 1.00 9.42 O ATOM 1024 CB GLU A 64 -9.733 8.212 6.211 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.038 9.319 5.200 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.106 10.225 5.796 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.763 9.903 6.822 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -11.298 11.265 5.111 1.00 32.61 O ATOM 0 H GLU A 64 -9.351 6.686 3.670 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.024 7.643 5.144 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.667 7.779 6.569 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.228 8.640 7.077 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.136 9.890 4.977 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -10.384 8.890 4.260 1.00 24.16 H new ATOM 1035 N SER A 65 -7.551 5.071 6.092 1.00 6.85 N ATOM 1036 CA SER A 65 -6.776 4.111 6.814 1.00 6.90 C ATOM 1037 C SER A 65 -5.355 4.536 6.678 1.00 4.72 C ATOM 1038 O SER A 65 -4.960 5.027 5.621 1.00 3.91 O ATOM 1039 CB SER A 65 -6.850 2.694 6.221 1.00 7.28 C ATOM 1040 OG SER A 65 -8.174 2.181 6.263 1.00 10.56 O ATOM 0 H SER A 65 -7.625 4.811 5.108 1.00 6.85 H new ATOM 0 HA SER A 65 -7.154 4.074 7.836 1.00 6.90 H new ATOM 0 HB2 SER A 65 -6.498 2.711 5.190 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.184 2.032 6.774 1.00 7.28 H new ATOM 0 HG SER A 65 -8.702 2.577 5.538 1.00 10.56 H new ATOM 1046 N THR A 66 -4.639 4.469 7.815 1.00 4.48 N ATOM 1047 CA THR A 66 -3.224 4.642 7.930 1.00 3.80 C ATOM 1048 C THR A 66 -2.649 3.324 7.541 1.00 4.60 C ATOM 1049 O THR A 66 -2.769 2.402 8.347 1.00 5.33 O ATOM 1050 CB THR A 66 -2.860 5.105 9.310 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.322 6.429 9.535 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.334 5.019 9.476 1.00 3.40 C ATOM 0 H THR A 66 -5.080 4.281 8.715 1.00 4.48 H new ATOM 0 HA THR A 66 -2.821 5.421 7.284 1.00 3.80 H new ATOM 0 HB THR A 66 -3.340 4.463 10.049 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.076 6.712 10.441 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.057 5.353 10.476 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.010 3.988 9.336 1.00 3.40 H new ATOM 0 HG23 THR A 66 -0.851 5.655 8.734 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.958 3.122 6.405 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.171 1.949 6.181 1.00 3.85 C ATOM 1062 C LEU A 67 0.264 2.300 6.374 1.00 3.80 C ATOM 1063 O LEU A 67 0.681 3.400 6.014 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.381 1.337 4.786 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.807 0.959 4.354 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.608 0.285 2.986 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.598 0.077 5.335 1.00 8.12 C ATOM 0 H LEU A 67 -1.945 3.784 5.629 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.489 1.191 6.897 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.989 2.042 4.053 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.767 0.438 4.723 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.437 1.848 4.320 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.575 -0.024 2.589 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.142 0.990 2.298 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.966 -0.589 3.101 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.588 -0.125 4.926 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.069 -0.864 5.486 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.699 0.594 6.289 1.00 8.12 H new ATOM 1079 N HIS A 68 1.102 1.356 6.839 1.00 2.94 N ATOM 1080 CA HIS A 68 2.486 1.653 7.044 1.00 4.17 C ATOM 1081 C HIS A 68 3.208 0.864 6.007 1.00 5.32 C ATOM 1082 O HIS A 68 2.906 -0.320 5.865 1.00 7.70 O ATOM 1083 CB HIS A 68 3.077 1.357 8.432 1.00 5.57 C ATOM 1084 CG HIS A 68 2.036 1.396 9.511 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.846 2.509 10.306 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.260 0.404 10.025 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.928 2.153 11.244 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.504 0.916 11.060 1.00 16.30 N ATOM 0 H HIS A 68 0.827 0.401 7.070 1.00 2.94 H new ATOM 0 HA HIS A 68 2.601 2.734 6.970 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.550 0.375 8.422 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.857 2.085 8.656 1.00 5.57 H new ATOM 0 HD1 HIS A 68 2.303 3.416 10.209 1.00 13.74 H new ATOM 0 HD2 HIS A 68 1.239 -0.619 9.679 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.589 2.800 12.039 1.00 14.75 H new ATOM 1096 N LEU A 69 4.241 1.411 5.342 1.00 5.29 N ATOM 1097 CA LEU A 69 4.972 0.719 4.326 1.00 3.97 C ATOM 1098 C LEU A 69 6.350 0.606 4.881 1.00 5.07 C ATOM 1099 O LEU A 69 6.935 1.611 5.281 1.00 4.34 O ATOM 1100 CB LEU A 69 4.876 1.601 3.069 1.00 6.08 C ATOM 1101 CG LEU A 69 5.758 1.100 1.913 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.076 0.124 0.939 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.248 2.301 1.086 1.00 6.87 C ATOM 0 H LEU A 69 4.577 2.359 5.515 1.00 5.29 H new ATOM 0 HA LEU A 69 4.616 -0.275 4.057 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.839 1.639 2.737 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.166 2.620 3.324 1.00 6.08 H new ATOM 0 HG LEU A 69 6.567 0.553 2.398 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.783 -0.168 0.162 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.747 -0.762 1.482 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.214 0.610 0.481 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.873 1.947 0.266 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.390 2.839 0.682 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.828 2.969 1.723 1.00 6.87 H new ATOM 1115 N VAL A 70 6.819 -0.650 4.990 1.00 4.29 N ATOM 1116 CA VAL A 70 8.110 -0.992 5.503 1.00 6.26 C ATOM 1117 C VAL A 70 9.005 -1.464 4.409 1.00 9.22 C ATOM 1118 O VAL A 70 8.562 -1.652 3.277 1.00 9.36 O ATOM 1119 CB VAL A 70 8.022 -2.095 6.515 1.00 8.69 C ATOM 1120 CG1 VAL A 70 7.394 -1.561 7.814 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.352 -3.339 5.907 1.00 8.54 C ATOM 0 H VAL A 70 6.273 -1.464 4.708 1.00 4.29 H new ATOM 0 HA VAL A 70 8.510 -0.090 5.966 1.00 6.26 H new ATOM 0 HB VAL A 70 9.015 -2.442 6.801 1.00 8.69 H new ATOM 0 HG11 VAL A 70 7.332 -2.366 8.546 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.011 -0.755 8.212 1.00 9.76 H new ATOM 0 HG13 VAL A 70 6.393 -1.183 7.606 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.298 -4.127 6.658 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.345 -3.085 5.575 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.937 -3.688 5.056 1.00 8.54 H new ATOM 1131 N LEU A 71 10.316 -1.680 4.620 1.00 12.71 N ATOM 1132 CA LEU A 71 11.129 -2.377 3.673 1.00 16.06 C ATOM 1133 C LEU A 71 11.048 -3.859 3.805 1.00 18.09 C ATOM 1134 O LEU A 71 11.201 -4.431 4.884 1.00 19.26 O ATOM 1135 CB LEU A 71 12.537 -1.758 3.692 1.00 17.10 C ATOM 1136 CG LEU A 71 13.527 -2.258 2.626 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.290 -1.497 1.311 1.00 19.57 C ATOM 1138 CD2 LEU A 71 14.979 -2.032 3.081 1.00 17.51 C ATOM 0 H LEU A 71 10.816 -1.369 5.453 1.00 12.71 H new ATOM 0 HA LEU A 71 10.742 -2.239 2.663 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.435 -0.678 3.582 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.975 -1.938 4.674 1.00 17.10 H new ATOM 0 HG LEU A 71 13.366 -3.326 2.478 1.00 19.37 H new ATOM 0 HD11 LEU A 71 13.991 -1.850 0.555 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.270 -1.670 0.969 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.441 -0.430 1.476 1.00 19.57 H new ATOM 0 HD21 LEU A 71 15.662 -2.393 2.312 1.00 17.51 H new ATOM 0 HD22 LEU A 71 15.147 -0.968 3.245 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.158 -2.575 4.009 1.00 17.51 H new ATOM 1150 N ARG A 72 10.883 -4.499 2.634 1.00 21.47 N ATOM 1151 CA ARG A 72 10.753 -5.922 2.571 1.00 25.83 C ATOM 1152 C ARG A 72 12.067 -6.599 2.387 1.00 27.74 C ATOM 1153 O ARG A 72 12.792 -6.450 1.405 1.00 30.65 O ATOM 1154 CB ARG A 72 9.774 -6.302 1.447 1.00 28.49 C ATOM 1155 CG ARG A 72 9.398 -7.781 1.327 1.00 31.79 C ATOM 1156 CD ARG A 72 8.305 -8.130 0.315 1.00 34.05 C ATOM 1157 NE ARG A 72 8.371 -9.581 -0.019 1.00 35.08 N ATOM 1158 CZ ARG A 72 7.607 -10.291 -0.900 1.00 34.67 C ATOM 1159 NH1 ARG A 72 6.981 -9.713 -1.966 1.00 35.02 N ATOM 1160 NH2 ARG A 72 7.469 -11.643 -0.767 1.00 34.97 N ATOM 0 H ARG A 72 10.840 -4.030 1.729 1.00 21.47 H new ATOM 0 HA ARG A 72 10.356 -6.268 3.526 1.00 25.83 H new ATOM 0 HB2 ARG A 72 8.857 -5.729 1.587 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.206 -5.984 0.498 1.00 28.49 H new ATOM 0 HG2 ARG A 72 10.296 -8.341 1.065 1.00 31.79 H new ATOM 0 HG3 ARG A 72 9.078 -8.132 2.308 1.00 31.79 H new ATOM 0 HD2 ARG A 72 7.325 -7.886 0.726 1.00 34.05 H new ATOM 0 HD3 ARG A 72 8.429 -7.533 -0.589 1.00 34.05 H new ATOM 0 HE ARG A 72 9.083 -10.116 0.478 1.00 35.08 H new ATOM 0 HH11 ARG A 72 7.074 -8.711 -2.130 1.00 35.02 H new ATOM 0 HH12 ARG A 72 6.420 -10.283 -2.599 1.00 35.02 H new ATOM 0 HH21 ARG A 72 7.939 -12.131 -0.004 1.00 34.97 H new ATOM 0 HH22 ARG A 72 6.896 -12.165 -1.430 1.00 34.97 H new ATOM 1174 N LEU A 73 12.641 -7.368 3.330 1.00 28.93 N ATOM 1175 CA LEU A 73 13.789 -8.192 3.116 1.00 30.76 C ATOM 1176 C LEU A 73 13.368 -9.451 2.438 1.00 32.18 C ATOM 1177 O LEU A 73 12.280 -9.976 2.667 1.00 32.31 O ATOM 1178 CB LEU A 73 14.447 -8.671 4.421 1.00 30.53 C ATOM 1179 CG LEU A 73 15.082 -7.556 5.268 1.00 30.16 C ATOM 1180 CD1 LEU A 73 15.311 -8.080 6.696 1.00 29.11 C ATOM 1181 CD2 LEU A 73 16.367 -7.000 4.632 1.00 29.57 C ATOM 0 H LEU A 73 12.288 -7.417 4.286 1.00 28.93 H new ATOM 0 HA LEU A 73 14.484 -7.580 2.542 1.00 30.76 H new ATOM 0 HB2 LEU A 73 13.697 -9.183 5.023 1.00 30.53 H new ATOM 0 HB3 LEU A 73 15.215 -9.405 4.177 1.00 30.53 H new ATOM 0 HG LEU A 73 14.396 -6.710 5.311 1.00 30.16 H new ATOM 0 HD11 LEU A 73 15.761 -7.295 7.304 1.00 29.11 H new ATOM 0 HD12 LEU A 73 14.357 -8.375 7.133 1.00 29.11 H new ATOM 0 HD13 LEU A 73 15.977 -8.942 6.665 1.00 29.11 H new ATOM 0 HD21 LEU A 73 16.778 -6.215 5.268 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.098 -7.802 4.528 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.138 -6.588 3.649 1.00 29.57 H new ATOM 1193 N ARG A 74 14.225 -10.063 1.601 1.00 33.82 N ATOM 1194 CA ARG A 74 13.847 -11.122 0.718 1.00 35.33 C ATOM 1195 C ARG A 74 13.882 -12.472 1.348 1.00 36.22 C ATOM 1196 O ARG A 74 14.814 -12.842 2.061 1.00 36.70 O ATOM 1197 CB ARG A 74 14.672 -10.983 -0.573 1.00 36.91 C ATOM 1198 CG ARG A 74 14.023 -11.761 -1.719 1.00 38.62 C ATOM 1199 CD ARG A 74 14.500 -11.429 -3.134 1.00 39.75 C ATOM 1200 NE ARG A 74 13.888 -12.506 -3.961 1.00 41.13 N ATOM 1201 CZ ARG A 74 12.961 -12.283 -4.939 1.00 41.91 C ATOM 1202 NH1 ARG A 74 12.594 -11.069 -5.442 1.00 42.75 N ATOM 1203 NH2 ARG A 74 12.348 -13.350 -5.530 1.00 41.93 N ATOM 0 H ARG A 74 15.212 -9.813 1.537 1.00 33.82 H new ATOM 0 HA ARG A 74 12.792 -11.026 0.461 1.00 35.33 H new ATOM 0 HB2 ARG A 74 14.757 -9.931 -0.844 1.00 36.91 H new ATOM 0 HB3 ARG A 74 15.684 -11.351 -0.405 1.00 36.91 H new ATOM 0 HG2 ARG A 74 14.189 -12.824 -1.545 1.00 38.62 H new ATOM 0 HG3 ARG A 74 12.947 -11.595 -1.676 1.00 38.62 H new ATOM 0 HD2 ARG A 74 14.167 -10.440 -3.450 1.00 39.75 H new ATOM 0 HD3 ARG A 74 15.588 -11.436 -3.204 1.00 39.75 H new ATOM 0 HE ARG A 74 14.179 -13.468 -3.786 1.00 41.13 H new ATOM 0 HH11 ARG A 74 13.026 -10.217 -5.084 1.00 42.75 H new ATOM 0 HH12 ARG A 74 11.888 -11.013 -6.176 1.00 42.75 H new ATOM 0 HH21 ARG A 74 12.584 -14.299 -5.240 1.00 41.93 H new ATOM 0 HH22 ARG A 74 11.654 -13.198 -6.262 1.00 41.93 H new ATOM 1217 N GLY A 75 12.770 -13.227 1.285 1.00 36.31 N ATOM 1218 CA GLY A 75 12.717 -14.453 2.019 1.00 36.07 C ATOM 1219 C GLY A 75 11.293 -14.893 2.033 1.00 36.16 C ATOM 1220 O GLY A 75 10.981 -15.755 1.212 1.00 36.26 O ATOM 0 H GLY A 75 11.935 -13.000 0.746 1.00 36.31 H new ATOM 0 HA2 GLY A 75 13.349 -15.209 1.553 1.00 36.07 H new ATOM 0 HA3 GLY A 75 13.086 -14.310 3.035 1.00 36.07 H new ATOM 1224 N GLY A 76 10.420 -14.270 2.843 1.00 36.05 N ATOM 1225 CA GLY A 76 9.008 -14.461 2.724 1.00 36.19 C ATOM 1226 C GLY A 76 8.450 -13.049 2.622 1.00 36.20 C ATOM 1227 O GLY A 76 8.523 -12.260 3.601 1.00 36.13 O ATOM 1228 OXT GLY A 76 7.896 -12.747 1.531 1.00 36.27 O ATOM 0 H GLY A 76 10.695 -13.628 3.587 1.00 36.05 H new ATOM 0 HA2 GLY A 76 8.759 -15.053 1.843 1.00 36.19 H new ATOM 0 HA3 GLY A 76 8.603 -14.988 3.588 1.00 36.19 H new TER 1232 GLY A 76