USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 160:sc= 0.597 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.00381 USER MOD Single : A 1 MET CE :methyl 161:sc= 0 (180deg=-0.192) USER MOD Single : A 1 MET N :NH3+ 172:sc= 1.05 (180deg=0.949) USER MOD Single : A 2 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.36) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -131:sc= 1.12 (180deg=-0.0283) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -78:sc= 0.101 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.965 K(o=0.96,f=-0.06) USER MOD Single : A 27 LYS NZ :NH3+ 147:sc= 1.28 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ -169:sc= 0.242 (180deg=0.205) USER MOD Single : A 31 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.57) USER MOD Single : A 33 LYS NZ :NH3+ 154:sc= 1.26 (180deg=1.13) USER MOD Single : A 40 GLN : amide:sc= 0.366 K(o=0.37,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= -0.801 K(o=-0.8,f=-3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.375 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 62 GLN : amide:sc= -0.0102 K(o=-0.01,f=-1.4) USER MOD Single : A 63 LYS NZ :NH3+ 130:sc= 1.22 (180deg=0.827) USER MOD Single : A 65 SER OG : rot 104:sc= 0.851 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.229 K(o=-0.23,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.212 3.015 -5.969 1.00 9.67 N ATOM 2 CA MET A 1 -11.432 3.600 -4.627 1.00 10.38 C ATOM 3 C MET A 1 -10.133 4.034 -4.040 1.00 9.62 C ATOM 4 O MET A 1 -9.069 3.555 -4.428 1.00 9.62 O ATOM 5 CB MET A 1 -12.307 2.702 -3.735 1.00 13.77 C ATOM 6 CG MET A 1 -11.641 1.361 -3.421 1.00 16.29 C ATOM 7 SD MET A 1 -10.449 1.452 -2.051 1.00 17.17 S ATOM 8 CE MET A 1 -10.136 -0.331 -2.191 1.00 16.11 C ATOM 0 H1 MET A 1 -12.098 2.593 -6.313 1.00 9.67 H new ATOM 0 H2 MET A 1 -10.904 3.760 -6.626 1.00 9.67 H new ATOM 0 H3 MET A 1 -10.479 2.280 -5.911 1.00 9.67 H new ATOM 0 HA MET A 1 -12.029 4.508 -4.716 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.525 3.223 -2.803 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.261 2.523 -4.230 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.411 0.630 -3.175 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.131 0.999 -4.314 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.191 -0.574 -1.705 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.944 -0.881 -1.709 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.085 -0.610 -3.243 1.00 16.11 H new ATOM 20 N GLN A 2 -10.130 5.032 -3.139 1.00 9.27 N ATOM 21 CA GLN A 2 -8.933 5.645 -2.651 1.00 9.07 C ATOM 22 C GLN A 2 -8.382 4.970 -1.442 1.00 8.72 C ATOM 23 O GLN A 2 -9.146 4.631 -0.539 1.00 8.22 O ATOM 24 CB GLN A 2 -9.338 7.052 -2.181 1.00 14.46 C ATOM 25 CG GLN A 2 -9.617 7.967 -3.376 1.00 17.01 C ATOM 26 CD GLN A 2 -9.869 9.364 -2.829 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.312 9.625 -1.711 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.464 10.346 -3.678 1.00 19.49 N ATOM 0 H GLN A 2 -10.982 5.424 -2.739 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.186 5.611 -3.444 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.226 6.988 -1.552 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.543 7.478 -1.569 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.771 7.970 -4.063 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.482 7.613 -3.937 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.100 10.105 -4.600 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -9.524 11.323 -3.393 1.00 19.49 H new ATOM 37 N ILE A 3 -7.076 4.678 -1.309 1.00 5.87 N ATOM 38 CA ILE A 3 -6.443 4.410 -0.056 1.00 5.07 C ATOM 39 C ILE A 3 -5.424 5.441 0.288 1.00 4.01 C ATOM 40 O ILE A 3 -4.712 6.001 -0.544 1.00 4.61 O ATOM 41 CB ILE A 3 -5.854 3.032 0.019 1.00 6.55 C ATOM 42 CG1 ILE A 3 -4.810 2.696 -1.059 1.00 4.72 C ATOM 43 CG2 ILE A 3 -6.981 1.987 0.036 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.048 1.449 -0.612 1.00 10.83 C ATOM 0 H ILE A 3 -6.438 4.627 -2.103 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.236 4.459 0.690 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.291 3.007 0.952 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.297 2.521 -2.018 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.124 3.532 -1.198 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.550 0.987 0.090 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.619 2.154 0.903 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.574 2.077 -0.874 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.301 1.191 -1.362 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.554 1.646 0.340 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -4.745 0.619 -0.494 1.00 10.83 H new ATOM 56 N PHE A 4 -5.294 5.911 1.542 1.00 4.55 N ATOM 57 CA PHE A 4 -4.510 7.040 1.936 1.00 4.68 C ATOM 58 C PHE A 4 -3.339 6.539 2.711 1.00 5.30 C ATOM 59 O PHE A 4 -3.341 6.341 3.924 1.00 5.58 O ATOM 60 CB PHE A 4 -5.473 7.800 2.863 1.00 4.83 C ATOM 61 CG PHE A 4 -6.595 8.540 2.220 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.431 9.268 1.065 1.00 6.69 C ATOM 63 CD2 PHE A 4 -7.850 8.512 2.780 1.00 8.34 C ATOM 64 CE1 PHE A 4 -7.459 10.001 0.519 1.00 9.10 C ATOM 65 CE2 PHE A 4 -8.865 9.278 2.257 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.708 9.997 1.095 1.00 8.90 C ATOM 0 H PHE A 4 -5.768 5.473 2.332 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.133 7.651 1.116 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.899 7.085 3.567 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.889 8.512 3.446 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.469 9.264 0.573 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -8.040 7.883 3.637 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -7.283 10.586 -0.372 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -9.813 9.316 2.773 1.00 10.61 H new ATOM 0 HZ PHE A 4 -9.532 10.537 0.653 1.00 8.90 H new ATOM 76 N VAL A 5 -2.316 6.270 1.881 1.00 4.44 N ATOM 77 CA VAL A 5 -1.033 5.910 2.401 1.00 3.87 C ATOM 78 C VAL A 5 -0.264 7.067 2.941 1.00 4.93 C ATOM 79 O VAL A 5 0.368 7.931 2.335 1.00 6.84 O ATOM 80 CB VAL A 5 -0.212 5.284 1.314 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.138 4.775 1.846 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.002 4.133 0.669 1.00 9.13 C ATOM 0 H VAL A 5 -2.374 6.301 0.863 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.222 5.219 3.223 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.001 6.046 0.564 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.705 4.328 1.030 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.701 5.608 2.266 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.965 4.027 2.620 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.404 3.679 -0.121 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.234 3.383 1.425 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.929 4.520 0.245 1.00 9.13 H new ATOM 92 N LYS A 6 -0.304 7.163 4.282 1.00 6.04 N ATOM 93 CA LYS A 6 0.408 8.200 4.962 1.00 6.12 C ATOM 94 C LYS A 6 1.845 7.886 5.198 1.00 6.57 C ATOM 95 O LYS A 6 2.321 6.757 5.310 1.00 5.76 O ATOM 96 CB LYS A 6 -0.126 8.744 6.298 1.00 7.45 C ATOM 97 CG LYS A 6 -1.618 9.042 6.451 1.00 11.12 C ATOM 98 CD LYS A 6 -1.937 9.980 7.616 1.00 14.54 C ATOM 99 CE LYS A 6 -3.439 10.041 7.904 1.00 18.84 C ATOM 100 NZ LYS A 6 -3.561 10.703 9.222 1.00 20.55 N ATOM 0 H LYS A 6 -0.823 6.530 4.890 1.00 6.04 H new ATOM 0 HA LYS A 6 0.247 8.983 4.221 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.144 8.027 7.073 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.414 9.666 6.514 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.988 9.485 5.527 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.155 8.104 6.593 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.410 9.643 8.508 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.570 10.981 7.388 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -3.964 10.603 7.132 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.876 9.043 7.924 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -4.565 10.778 9.481 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -3.059 10.143 9.940 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -3.145 11.655 9.172 1.00 20.55 H new ATOM 114 N THR A 7 2.670 8.948 5.198 1.00 7.41 N ATOM 115 CA THR A 7 4.097 8.856 5.165 1.00 7.48 C ATOM 116 C THR A 7 4.674 9.142 6.509 1.00 8.75 C ATOM 117 O THR A 7 3.941 9.253 7.490 1.00 8.58 O ATOM 118 CB THR A 7 4.697 9.693 4.076 1.00 9.61 C ATOM 119 OG1 THR A 7 4.391 11.067 4.261 1.00 11.78 O ATOM 120 CG2 THR A 7 4.133 9.288 2.703 1.00 9.17 C ATOM 0 H THR A 7 2.330 9.909 5.222 1.00 7.41 H new ATOM 0 HA THR A 7 4.362 7.829 4.915 1.00 7.48 H new ATOM 0 HB THR A 7 5.774 9.533 4.115 1.00 9.61 H new ATOM 0 HG1 THR A 7 5.029 11.615 3.757 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.582 9.908 1.928 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.364 8.241 2.509 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.052 9.428 2.698 1.00 9.17 H new ATOM 128 N LEU A 8 6.013 9.105 6.627 1.00 9.84 N ATOM 129 CA LEU A 8 6.665 9.532 7.826 1.00 14.15 C ATOM 130 C LEU A 8 6.542 10.987 8.126 1.00 17.37 C ATOM 131 O LEU A 8 6.391 11.321 9.300 1.00 17.01 O ATOM 132 CB LEU A 8 8.062 8.899 7.937 1.00 16.63 C ATOM 133 CG LEU A 8 8.584 8.535 9.337 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.199 7.194 9.984 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.113 8.638 9.467 1.00 19.31 C ATOM 0 H LEU A 8 6.643 8.780 5.894 1.00 9.84 H new ATOM 0 HA LEU A 8 6.109 9.133 8.674 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.065 7.991 7.334 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.776 9.586 7.483 1.00 16.63 H new ATOM 0 HG LEU A 8 8.038 9.303 9.884 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.662 7.118 10.968 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.115 7.138 10.088 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.546 6.374 9.356 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.411 8.367 10.480 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.585 7.960 8.756 1.00 19.31 H new ATOM 0 HD23 LEU A 8 10.428 9.660 9.257 1.00 19.31 H new ATOM 147 N THR A 9 6.659 11.861 7.110 1.00 18.33 N ATOM 148 CA THR A 9 6.527 13.282 7.196 1.00 19.24 C ATOM 149 C THR A 9 5.160 13.830 7.420 1.00 19.48 C ATOM 150 O THR A 9 4.787 14.436 8.424 1.00 23.14 O ATOM 151 CB THR A 9 7.245 14.072 6.142 1.00 18.97 C ATOM 152 OG1 THR A 9 6.985 13.488 4.874 1.00 20.24 O ATOM 153 CG2 THR A 9 8.779 14.102 6.250 1.00 19.70 C ATOM 0 H THR A 9 6.861 11.550 6.160 1.00 18.33 H new ATOM 0 HA THR A 9 7.059 13.435 8.135 1.00 19.24 H new ATOM 0 HB THR A 9 6.874 15.088 6.275 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.449 13.998 4.178 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.189 14.701 5.437 1.00 19.70 H new ATOM 0 HG22 THR A 9 9.068 14.540 7.205 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.168 13.086 6.184 1.00 19.70 H new ATOM 161 N GLY A 10 4.322 13.618 6.390 1.00 19.43 N ATOM 162 CA GLY A 10 3.087 14.338 6.352 1.00 18.74 C ATOM 163 C GLY A 10 2.326 14.420 5.074 1.00 17.62 C ATOM 164 O GLY A 10 1.485 15.276 4.803 1.00 19.74 O ATOM 0 H GLY A 10 4.487 12.977 5.614 1.00 19.43 H new ATOM 0 HA2 GLY A 10 2.427 13.894 7.098 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.293 15.358 6.676 1.00 18.74 H new ATOM 168 N LYS A 11 2.652 13.414 4.243 1.00 13.56 N ATOM 169 CA LYS A 11 2.081 13.209 2.948 1.00 11.91 C ATOM 170 C LYS A 11 1.141 12.054 3.010 1.00 10.18 C ATOM 171 O LYS A 11 1.346 11.076 3.727 1.00 9.10 O ATOM 172 CB LYS A 11 3.154 13.000 1.867 1.00 13.43 C ATOM 173 CG LYS A 11 2.740 13.122 0.399 1.00 16.69 C ATOM 174 CD LYS A 11 3.993 12.943 -0.460 1.00 17.92 C ATOM 175 CE LYS A 11 4.834 14.211 -0.613 1.00 20.81 C ATOM 176 NZ LYS A 11 5.880 14.049 -1.647 1.00 21.93 N ATOM 0 H LYS A 11 3.348 12.709 4.486 1.00 13.56 H new ATOM 0 HA LYS A 11 1.535 14.108 2.662 1.00 11.91 H new ATOM 0 HB2 LYS A 11 3.952 13.720 2.048 1.00 13.43 H new ATOM 0 HB3 LYS A 11 3.581 12.007 2.010 1.00 13.43 H new ATOM 0 HG2 LYS A 11 1.995 12.367 0.149 1.00 16.69 H new ATOM 0 HG3 LYS A 11 2.284 14.094 0.211 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.612 12.161 -0.021 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.695 12.596 -1.450 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.187 15.048 -0.877 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.300 14.457 0.341 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.796 14.363 -1.267 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.944 13.048 -1.922 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.636 14.622 -2.480 1.00 21.93 H new ATOM 190 N THR A 12 0.095 12.172 2.172 1.00 9.63 N ATOM 191 CA THR A 12 -0.934 11.191 2.023 1.00 9.85 C ATOM 192 C THR A 12 -0.934 10.873 0.567 1.00 11.66 C ATOM 193 O THR A 12 -1.365 11.622 -0.309 1.00 12.33 O ATOM 194 CB THR A 12 -2.272 11.653 2.517 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.192 12.323 3.766 1.00 10.91 O ATOM 196 CG2 THR A 12 -3.170 10.424 2.738 1.00 9.63 C ATOM 0 H THR A 12 -0.039 12.987 1.573 1.00 9.63 H new ATOM 0 HA THR A 12 -0.739 10.311 2.635 1.00 9.85 H new ATOM 0 HB THR A 12 -2.666 12.339 1.767 1.00 10.85 H new ATOM 0 HG1 THR A 12 -3.088 12.605 4.044 1.00 10.91 H new ATOM 0 HG21 THR A 12 -4.147 10.747 3.098 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.289 9.887 1.797 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.711 9.766 3.476 1.00 9.63 H new ATOM 204 N ILE A 13 -0.407 9.681 0.236 1.00 10.42 N ATOM 205 CA ILE A 13 -0.305 9.270 -1.130 1.00 11.84 C ATOM 206 C ILE A 13 -1.575 8.545 -1.417 1.00 10.55 C ATOM 207 O ILE A 13 -1.755 7.403 -0.998 1.00 11.92 O ATOM 208 CB ILE A 13 0.825 8.323 -1.406 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.170 8.736 -0.785 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.049 8.242 -2.926 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.986 7.501 -0.406 1.00 16.46 C ATOM 0 H ILE A 13 -0.053 9.004 0.911 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.124 10.152 -1.744 1.00 11.84 H new ATOM 0 HB ILE A 13 0.527 7.375 -0.958 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.731 9.347 -1.492 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.996 9.350 0.099 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.869 7.556 -3.137 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.141 7.882 -3.409 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.296 9.231 -3.311 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.935 7.812 0.032 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.430 6.906 0.318 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.177 6.903 -1.297 1.00 16.46 H new ATOM 223 N THR A 14 -2.521 9.191 -2.122 1.00 9.39 N ATOM 224 CA THR A 14 -3.810 8.651 -2.422 1.00 9.63 C ATOM 225 C THR A 14 -3.568 7.766 -3.596 1.00 11.20 C ATOM 226 O THR A 14 -3.232 8.194 -4.699 1.00 11.63 O ATOM 227 CB THR A 14 -4.826 9.667 -2.854 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.916 10.694 -1.877 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.255 9.100 -2.875 1.00 11.66 C ATOM 0 H THR A 14 -2.381 10.129 -2.498 1.00 9.39 H new ATOM 0 HA THR A 14 -4.210 8.175 -1.527 1.00 9.63 H new ATOM 0 HB THR A 14 -4.502 9.998 -3.841 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.453 10.379 -1.120 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.950 9.877 -3.194 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.304 8.261 -3.570 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.526 8.759 -1.876 1.00 11.66 H new ATOM 237 N LEU A 15 -3.904 6.473 -3.440 1.00 8.29 N ATOM 238 CA LEU A 15 -3.831 5.501 -4.487 1.00 9.03 C ATOM 239 C LEU A 15 -5.116 4.942 -4.994 1.00 8.59 C ATOM 240 O LEU A 15 -6.036 4.537 -4.285 1.00 7.79 O ATOM 241 CB LEU A 15 -3.129 4.241 -3.953 1.00 11.08 C ATOM 242 CG LEU A 15 -1.685 4.479 -3.482 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.063 3.182 -2.936 1.00 15.27 C ATOM 244 CD2 LEU A 15 -0.722 5.083 -4.518 1.00 15.88 C ATOM 0 H LEU A 15 -4.238 6.091 -2.555 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.338 6.057 -5.285 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.709 3.839 -3.122 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.124 3.482 -4.735 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.799 5.233 -2.703 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.042 3.378 -2.610 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.652 2.824 -2.091 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.055 2.424 -3.720 1.00 15.27 H new ATOM 0 HD21 LEU A 15 0.264 5.204 -4.071 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -0.651 4.419 -5.379 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.096 6.055 -4.840 1.00 15.88 H new ATOM 256 N GLU A 16 -5.311 4.848 -6.322 1.00 11.04 N ATOM 257 CA GLU A 16 -6.499 4.381 -6.965 1.00 11.50 C ATOM 258 C GLU A 16 -6.388 2.901 -7.092 1.00 10.13 C ATOM 259 O GLU A 16 -5.637 2.388 -7.920 1.00 9.83 O ATOM 260 CB GLU A 16 -6.987 5.142 -8.210 1.00 17.22 C ATOM 261 CG GLU A 16 -7.616 6.497 -7.877 1.00 23.33 C ATOM 262 CD GLU A 16 -7.840 7.460 -9.034 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.647 7.063 -9.917 1.00 28.90 O ATOM 264 OE2 GLU A 16 -7.268 8.582 -8.990 1.00 28.86 O ATOM 0 H GLU A 16 -4.589 5.117 -6.990 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.346 4.629 -6.325 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -6.147 5.295 -8.888 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -7.717 4.530 -8.740 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.578 6.315 -7.397 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -6.982 6.993 -7.142 1.00 23.33 H new ATOM 271 N VAL A 17 -7.003 2.138 -6.171 1.00 8.99 N ATOM 272 CA VAL A 17 -7.006 0.708 -6.197 1.00 8.85 C ATOM 273 C VAL A 17 -8.375 0.121 -6.201 1.00 8.04 C ATOM 274 O VAL A 17 -9.336 0.887 -6.156 1.00 8.99 O ATOM 275 CB VAL A 17 -6.153 0.136 -5.104 1.00 9.78 C ATOM 276 CG1 VAL A 17 -4.648 0.386 -5.301 1.00 12.05 C ATOM 277 CG2 VAL A 17 -6.733 0.662 -3.780 1.00 10.54 C ATOM 0 H VAL A 17 -7.516 2.530 -5.381 1.00 8.99 H new ATOM 0 HA VAL A 17 -6.560 0.421 -7.149 1.00 8.85 H new ATOM 0 HB VAL A 17 -6.193 -0.953 -5.109 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.094 -0.056 -4.473 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -4.323 -0.068 -6.237 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -4.459 1.459 -5.333 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.147 0.274 -2.947 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.696 1.751 -3.774 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -7.767 0.333 -3.680 1.00 10.54 H new ATOM 287 N GLU A 18 -8.521 -1.214 -6.281 1.00 7.29 N ATOM 288 CA GLU A 18 -9.783 -1.846 -6.051 1.00 7.08 C ATOM 289 C GLU A 18 -9.679 -2.944 -5.049 1.00 6.45 C ATOM 290 O GLU A 18 -8.544 -3.226 -4.668 1.00 5.28 O ATOM 291 CB GLU A 18 -10.365 -2.403 -7.361 1.00 10.28 C ATOM 292 CG GLU A 18 -10.189 -1.559 -8.624 1.00 12.65 C ATOM 293 CD GLU A 18 -10.919 -2.207 -9.791 1.00 14.15 C ATOM 294 OE1 GLU A 18 -12.170 -2.172 -9.933 1.00 18.17 O ATOM 295 OE2 GLU A 18 -10.203 -2.798 -10.643 1.00 14.33 O ATOM 0 H GLU A 18 -7.762 -1.857 -6.506 1.00 7.29 H new ATOM 0 HA GLU A 18 -10.451 -1.081 -5.655 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -9.914 -3.379 -7.542 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.432 -2.568 -7.212 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -10.576 -0.554 -8.456 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -9.129 -1.458 -8.859 1.00 12.65 H new ATOM 302 N PRO A 19 -10.700 -3.567 -4.539 1.00 7.24 N ATOM 303 CA PRO A 19 -10.641 -4.545 -3.492 1.00 7.07 C ATOM 304 C PRO A 19 -10.023 -5.836 -3.908 1.00 6.65 C ATOM 305 O PRO A 19 -9.525 -6.603 -3.086 1.00 6.37 O ATOM 306 CB PRO A 19 -12.071 -4.750 -2.998 1.00 7.61 C ATOM 307 CG PRO A 19 -12.654 -3.353 -3.268 1.00 8.16 C ATOM 308 CD PRO A 19 -12.043 -3.015 -4.637 1.00 7.49 C ATOM 0 HA PRO A 19 -9.990 -4.177 -2.699 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.593 -5.532 -3.549 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.112 -5.021 -1.943 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.744 -3.364 -3.298 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.363 -2.634 -2.502 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.607 -3.466 -5.453 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.026 -1.940 -4.817 1.00 7.49 H new ATOM 316 N SER A 20 -9.890 -6.115 -5.217 1.00 6.80 N ATOM 317 CA SER A 20 -9.324 -7.274 -5.834 1.00 6.28 C ATOM 318 C SER A 20 -7.879 -7.066 -6.132 1.00 8.45 C ATOM 319 O SER A 20 -7.201 -7.998 -6.560 1.00 7.26 O ATOM 320 CB SER A 20 -10.110 -7.659 -7.099 1.00 8.57 C ATOM 321 OG SER A 20 -11.418 -8.031 -6.690 1.00 11.13 O ATOM 0 H SER A 20 -10.217 -5.451 -5.919 1.00 6.80 H new ATOM 0 HA SER A 20 -9.399 -8.105 -5.133 1.00 6.28 H new ATOM 0 HB2 SER A 20 -10.149 -6.822 -7.796 1.00 8.57 H new ATOM 0 HB3 SER A 20 -9.621 -8.483 -7.618 1.00 8.57 H new ATOM 0 HG SER A 20 -11.948 -8.281 -7.476 1.00 11.13 H new ATOM 327 N ASP A 21 -7.272 -5.889 -5.898 1.00 7.50 N ATOM 328 CA ASP A 21 -5.867 -5.747 -6.126 1.00 7.70 C ATOM 329 C ASP A 21 -4.988 -6.430 -5.136 1.00 7.08 C ATOM 330 O ASP A 21 -5.330 -6.544 -3.960 1.00 8.11 O ATOM 331 CB ASP A 21 -5.550 -4.243 -6.142 1.00 11.00 C ATOM 332 CG ASP A 21 -5.746 -3.770 -7.575 1.00 15.32 C ATOM 333 OD1 ASP A 21 -6.900 -3.432 -7.951 1.00 18.03 O ATOM 334 OD2 ASP A 21 -4.715 -3.826 -8.298 1.00 14.36 O ATOM 0 H ASP A 21 -7.742 -5.050 -5.558 1.00 7.50 H new ATOM 0 HA ASP A 21 -5.650 -6.238 -7.075 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.208 -3.702 -5.462 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -4.528 -4.059 -5.810 1.00 11.00 H new ATOM 339 N THR A 22 -3.764 -6.766 -5.579 1.00 5.37 N ATOM 340 CA THR A 22 -2.834 -7.430 -4.719 1.00 6.01 C ATOM 341 C THR A 22 -2.025 -6.326 -4.130 1.00 8.01 C ATOM 342 O THR A 22 -1.998 -5.184 -4.587 1.00 8.11 O ATOM 343 CB THR A 22 -1.863 -8.407 -5.312 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.267 -8.031 -6.545 1.00 10.22 O ATOM 345 CG2 THR A 22 -2.678 -9.707 -5.408 1.00 9.65 C ATOM 0 H THR A 22 -3.420 -6.581 -6.521 1.00 5.37 H new ATOM 0 HA THR A 22 -3.435 -8.046 -4.050 1.00 6.01 H new ATOM 0 HB THR A 22 -0.975 -8.490 -4.685 1.00 8.92 H new ATOM 0 HG1 THR A 22 -0.653 -8.736 -6.840 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.057 -10.495 -5.833 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.009 -10.003 -4.413 1.00 9.65 H new ATOM 0 HG23 THR A 22 -3.547 -9.546 -6.046 1.00 9.65 H new ATOM 353 N ILE A 23 -1.397 -6.521 -2.956 1.00 8.32 N ATOM 354 CA ILE A 23 -0.400 -5.646 -2.422 1.00 9.92 C ATOM 355 C ILE A 23 0.702 -5.347 -3.378 1.00 10.01 C ATOM 356 O ILE A 23 1.149 -4.212 -3.539 1.00 8.71 O ATOM 357 CB ILE A 23 0.159 -6.129 -1.116 1.00 10.78 C ATOM 358 CG1 ILE A 23 -0.945 -6.226 -0.049 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.289 -5.228 -0.589 1.00 10.90 C ATOM 360 CD1 ILE A 23 -1.677 -4.901 0.154 1.00 12.30 C ATOM 0 H ILE A 23 -1.592 -7.321 -2.355 1.00 8.32 H new ATOM 0 HA ILE A 23 -0.930 -4.711 -2.237 1.00 9.92 H new ATOM 0 HB ILE A 23 0.575 -7.118 -1.310 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.662 -6.993 -0.341 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -0.506 -6.544 0.897 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.657 -5.623 0.358 1.00 10.90 H new ATOM 0 HG22 ILE A 23 2.103 -5.204 -1.313 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.908 -4.218 -0.437 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.446 -5.023 0.917 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -0.967 -4.138 0.473 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.141 -4.595 -0.783 1.00 12.30 H new ATOM 372 N GLU A 24 1.123 -6.321 -4.205 1.00 9.54 N ATOM 373 CA GLU A 24 2.093 -6.149 -5.241 1.00 11.81 C ATOM 374 C GLU A 24 1.659 -5.150 -6.258 1.00 11.14 C ATOM 375 O GLU A 24 2.505 -4.428 -6.783 1.00 10.62 O ATOM 376 CB GLU A 24 2.364 -7.542 -5.835 1.00 19.24 C ATOM 377 CG GLU A 24 3.594 -7.591 -6.743 1.00 27.76 C ATOM 378 CD GLU A 24 3.482 -8.785 -7.681 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.493 -9.561 -7.600 1.00 34.80 O ATOM 380 OE2 GLU A 24 4.425 -8.967 -8.497 1.00 36.51 O ATOM 0 H GLU A 24 0.769 -7.276 -4.148 1.00 9.54 H new ATOM 0 HA GLU A 24 3.018 -5.735 -4.840 1.00 11.81 H new ATOM 0 HB2 GLU A 24 2.494 -8.256 -5.022 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.490 -7.862 -6.403 1.00 19.24 H new ATOM 0 HG2 GLU A 24 3.672 -6.668 -7.318 1.00 27.76 H new ATOM 0 HG3 GLU A 24 4.500 -7.670 -6.142 1.00 27.76 H new ATOM 387 N ASN A 25 0.376 -5.103 -6.659 1.00 9.43 N ATOM 388 CA ASN A 25 -0.221 -4.089 -7.472 1.00 10.96 C ATOM 389 C ASN A 25 -0.188 -2.740 -6.840 1.00 9.68 C ATOM 390 O ASN A 25 0.177 -1.818 -7.567 1.00 9.33 O ATOM 391 CB ASN A 25 -1.643 -4.412 -7.961 1.00 16.78 C ATOM 392 CG ASN A 25 -1.808 -5.714 -8.731 1.00 22.31 C ATOM 393 OD1 ASN A 25 -0.893 -6.404 -9.178 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.108 -6.029 -8.976 1.00 24.70 N ATOM 0 H ASN A 25 -0.292 -5.827 -6.395 1.00 9.43 H new ATOM 0 HA ASN A 25 0.415 -4.071 -8.357 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.305 -4.439 -7.096 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -1.982 -3.593 -8.596 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.337 -6.849 -9.538 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.854 -5.446 -8.597 1.00 24.70 H new ATOM 401 N VAL A 26 -0.559 -2.567 -5.559 1.00 6.52 N ATOM 402 CA VAL A 26 -0.485 -1.435 -4.687 1.00 5.53 C ATOM 403 C VAL A 26 0.843 -0.768 -4.787 1.00 4.42 C ATOM 404 O VAL A 26 1.020 0.421 -5.046 1.00 3.40 O ATOM 405 CB VAL A 26 -0.906 -1.834 -3.304 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.501 -0.753 -2.287 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.388 -2.244 -3.266 1.00 8.12 C ATOM 0 H VAL A 26 -0.978 -3.353 -5.061 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.191 -0.665 -4.997 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.369 -2.733 -3.001 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -0.814 -1.058 -1.288 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.581 -0.624 -2.305 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -0.983 0.189 -2.546 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.661 -2.527 -2.250 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.006 -1.405 -3.587 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.549 -3.090 -3.934 1.00 8.12 H new ATOM 417 N LYS A 27 1.935 -1.519 -4.556 1.00 2.64 N ATOM 418 CA LYS A 27 3.284 -1.048 -4.484 1.00 4.14 C ATOM 419 C LYS A 27 3.811 -0.565 -5.791 1.00 5.58 C ATOM 420 O LYS A 27 4.603 0.374 -5.853 1.00 4.11 O ATOM 421 CB LYS A 27 4.114 -2.188 -3.870 1.00 3.97 C ATOM 422 CG LYS A 27 3.790 -2.484 -2.404 1.00 7.45 C ATOM 423 CD LYS A 27 4.526 -3.728 -1.903 1.00 9.02 C ATOM 424 CE LYS A 27 6.049 -3.681 -1.763 1.00 12.90 C ATOM 425 NZ LYS A 27 6.695 -4.937 -1.321 1.00 15.47 N ATOM 0 H LYS A 27 1.870 -2.526 -4.409 1.00 2.64 H new ATOM 0 HA LYS A 27 3.343 -0.160 -3.855 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.955 -3.094 -4.455 1.00 3.97 H new ATOM 0 HB3 LYS A 27 5.171 -1.937 -3.953 1.00 3.97 H new ATOM 0 HG2 LYS A 27 4.065 -1.626 -1.790 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.715 -2.626 -2.290 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.113 -3.984 -0.927 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.282 -4.549 -2.578 1.00 9.02 H new ATOM 0 HE2 LYS A 27 6.475 -3.395 -2.725 1.00 12.90 H new ATOM 0 HE3 LYS A 27 6.306 -2.894 -1.054 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 7.634 -5.018 -1.762 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.798 -4.929 -0.286 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.108 -5.748 -1.604 1.00 15.47 H new ATOM 439 N ALA A 28 3.391 -1.198 -6.901 1.00 6.61 N ATOM 440 CA ALA A 28 3.547 -0.703 -8.233 1.00 7.74 C ATOM 441 C ALA A 28 2.921 0.626 -8.480 1.00 9.17 C ATOM 442 O ALA A 28 3.433 1.482 -9.200 1.00 11.45 O ATOM 443 CB ALA A 28 3.162 -1.762 -9.280 1.00 7.68 C ATOM 0 H ALA A 28 2.918 -2.101 -6.867 1.00 6.61 H new ATOM 0 HA ALA A 28 4.613 -0.508 -8.350 1.00 7.74 H new ATOM 0 HB1 ALA A 28 3.293 -1.349 -10.280 1.00 7.68 H new ATOM 0 HB2 ALA A 28 3.799 -2.638 -9.162 1.00 7.68 H new ATOM 0 HB3 ALA A 28 2.120 -2.050 -9.140 1.00 7.68 H new ATOM 449 N LYS A 29 1.706 0.880 -7.960 1.00 8.96 N ATOM 450 CA LYS A 29 1.035 2.142 -8.000 1.00 7.90 C ATOM 451 C LYS A 29 1.735 3.199 -7.217 1.00 6.92 C ATOM 452 O LYS A 29 1.707 4.388 -7.529 1.00 6.87 O ATOM 453 CB LYS A 29 -0.454 1.983 -7.648 1.00 10.28 C ATOM 454 CG LYS A 29 -1.309 1.111 -8.571 1.00 14.94 C ATOM 455 CD LYS A 29 -2.684 0.680 -8.057 1.00 19.69 C ATOM 456 CE LYS A 29 -3.459 -0.124 -9.102 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.247 0.647 -10.090 1.00 24.98 N ATOM 0 H LYS A 29 1.161 0.161 -7.484 1.00 8.96 H new ATOM 0 HA LYS A 29 1.073 2.505 -9.027 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.519 1.572 -6.641 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.900 2.977 -7.616 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.453 1.651 -9.507 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.740 0.212 -8.807 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.562 0.080 -7.155 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.260 1.562 -7.778 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.749 -0.747 -9.646 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.137 -0.797 -8.578 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.867 0.001 -10.619 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.826 1.355 -9.596 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.602 1.127 -10.750 1.00 24.98 H new ATOM 471 N ILE A 30 2.406 2.804 -6.120 1.00 4.57 N ATOM 472 CA ILE A 30 3.184 3.688 -5.309 1.00 5.58 C ATOM 473 C ILE A 30 4.412 4.084 -6.055 1.00 7.26 C ATOM 474 O ILE A 30 4.741 5.263 -6.173 1.00 9.46 O ATOM 475 CB ILE A 30 3.603 3.147 -3.974 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.259 2.959 -3.251 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.498 4.127 -3.196 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.277 2.297 -1.873 1.00 2.00 C ATOM 0 H ILE A 30 2.407 1.840 -5.787 1.00 4.57 H new ATOM 0 HA ILE A 30 2.524 4.530 -5.099 1.00 5.58 H new ATOM 0 HB ILE A 30 4.197 2.237 -4.063 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.796 3.940 -3.145 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.611 2.368 -3.898 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.773 3.686 -2.238 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.400 4.332 -3.773 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.957 5.058 -3.026 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.260 2.232 -1.487 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.698 1.295 -1.956 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.886 2.891 -1.192 1.00 2.00 H new ATOM 490 N GLN A 31 5.116 3.145 -6.711 1.00 7.06 N ATOM 491 CA GLN A 31 6.177 3.367 -7.644 1.00 8.67 C ATOM 492 C GLN A 31 5.719 4.219 -8.777 1.00 10.90 C ATOM 493 O GLN A 31 6.388 5.220 -9.030 1.00 9.63 O ATOM 494 CB GLN A 31 6.786 2.073 -8.210 1.00 9.12 C ATOM 495 CG GLN A 31 8.202 2.126 -8.786 1.00 10.76 C ATOM 496 CD GLN A 31 8.749 0.762 -9.182 1.00 13.78 C ATOM 497 OE1 GLN A 31 9.859 0.374 -8.820 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.956 0.001 -9.982 1.00 14.76 N ATOM 0 H GLN A 31 4.927 2.152 -6.577 1.00 7.06 H new ATOM 0 HA GLN A 31 6.957 3.874 -7.076 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.779 1.327 -7.415 1.00 9.12 H new ATOM 0 HB3 GLN A 31 6.122 1.709 -8.994 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.206 2.778 -9.660 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.868 2.576 -8.050 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.040 0.346 -10.268 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.277 -0.915 -10.296 1.00 14.76 H new ATOM 507 N ASP A 32 4.621 3.935 -9.500 1.00 10.93 N ATOM 508 CA ASP A 32 4.026 4.785 -10.484 1.00 14.01 C ATOM 509 C ASP A 32 3.765 6.218 -10.168 1.00 14.04 C ATOM 510 O ASP A 32 4.181 7.176 -10.817 1.00 13.39 O ATOM 511 CB ASP A 32 2.634 4.254 -10.867 1.00 18.01 C ATOM 512 CG ASP A 32 2.271 4.520 -12.321 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.080 5.076 -13.111 1.00 25.17 O ATOM 514 OD2 ASP A 32 1.133 4.222 -12.774 1.00 26.29 O ATOM 0 H ASP A 32 4.117 3.055 -9.390 1.00 10.93 H new ATOM 0 HA ASP A 32 4.804 4.759 -11.247 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.598 3.181 -10.680 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.886 4.715 -10.222 1.00 18.01 H new ATOM 519 N LYS A 33 3.061 6.512 -9.061 1.00 14.22 N ATOM 520 CA LYS A 33 2.759 7.851 -8.658 1.00 14.00 C ATOM 521 C LYS A 33 3.792 8.613 -7.903 1.00 12.37 C ATOM 522 O LYS A 33 4.090 9.744 -8.283 1.00 12.17 O ATOM 523 CB LYS A 33 1.419 7.762 -7.908 1.00 18.62 C ATOM 524 CG LYS A 33 0.843 9.162 -7.688 1.00 24.00 C ATOM 525 CD LYS A 33 -0.644 9.036 -7.351 1.00 27.61 C ATOM 526 CE LYS A 33 -1.267 10.369 -6.931 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.637 10.156 -6.412 1.00 30.06 N ATOM 0 H LYS A 33 2.692 5.801 -8.429 1.00 14.22 H new ATOM 0 HA LYS A 33 2.716 8.461 -9.560 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.714 7.156 -8.478 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.563 7.265 -6.949 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.372 9.665 -6.879 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.977 9.770 -8.583 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.178 8.647 -8.218 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.770 8.311 -6.547 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.651 10.841 -6.166 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.295 11.049 -7.782 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.880 10.921 -5.751 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -3.312 10.155 -7.203 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.683 9.243 -5.917 1.00 30.06 H new ATOM 541 N GLU A 34 4.269 8.130 -6.741 1.00 10.11 N ATOM 542 CA GLU A 34 5.143 8.835 -5.856 1.00 10.07 C ATOM 543 C GLU A 34 6.594 8.696 -6.165 1.00 9.32 C ATOM 544 O GLU A 34 7.372 9.618 -5.923 1.00 11.61 O ATOM 545 CB GLU A 34 4.865 8.375 -4.415 1.00 14.77 C ATOM 546 CG GLU A 34 5.478 9.208 -3.288 1.00 18.75 C ATOM 547 CD GLU A 34 5.205 10.698 -3.136 1.00 22.28 C ATOM 548 OE1 GLU A 34 4.349 11.398 -3.740 1.00 25.19 O ATOM 549 OE2 GLU A 34 6.045 11.307 -2.421 1.00 21.95 O ATOM 0 H GLU A 34 4.032 7.198 -6.402 1.00 10.11 H new ATOM 0 HA GLU A 34 4.925 9.895 -5.988 1.00 10.07 H new ATOM 0 HB2 GLU A 34 3.785 8.352 -4.270 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.223 7.351 -4.312 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.176 8.738 -2.352 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.559 9.095 -3.368 1.00 18.75 H new ATOM 556 N GLY A 35 6.875 7.560 -6.829 1.00 7.22 N ATOM 557 CA GLY A 35 8.230 7.228 -7.143 1.00 6.29 C ATOM 558 C GLY A 35 9.032 6.455 -6.154 1.00 6.93 C ATOM 559 O GLY A 35 10.256 6.472 -6.274 1.00 7.41 O ATOM 0 H GLY A 35 6.179 6.883 -7.143 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.223 6.662 -8.075 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.760 8.160 -7.340 1.00 6.29 H new ATOM 563 N ILE A 36 8.442 5.684 -5.222 1.00 5.86 N ATOM 564 CA ILE A 36 9.156 5.000 -4.189 1.00 6.07 C ATOM 565 C ILE A 36 9.359 3.604 -4.669 1.00 6.36 C ATOM 566 O ILE A 36 8.314 3.061 -5.025 1.00 6.18 O ATOM 567 CB ILE A 36 8.330 5.112 -2.942 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.503 6.513 -2.330 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.774 4.104 -1.869 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.503 6.788 -1.208 1.00 9.49 C ATOM 0 H ILE A 36 7.434 5.532 -5.187 1.00 5.86 H new ATOM 0 HA ILE A 36 10.138 5.413 -3.960 1.00 6.07 H new ATOM 0 HB ILE A 36 7.297 4.916 -3.229 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.517 6.614 -1.942 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.384 7.264 -3.111 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.151 4.218 -0.982 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.671 3.091 -2.257 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.816 4.288 -1.606 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.668 7.789 -0.811 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.488 6.716 -1.599 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.638 6.055 -0.412 1.00 9.49 H new ATOM 582 N PRO A 37 10.460 2.919 -4.752 1.00 8.65 N ATOM 583 CA PRO A 37 10.601 1.566 -5.205 1.00 9.18 C ATOM 584 C PRO A 37 10.272 0.568 -4.149 1.00 9.85 C ATOM 585 O PRO A 37 10.409 0.865 -2.964 1.00 8.51 O ATOM 586 CB PRO A 37 12.032 1.583 -5.739 1.00 11.42 C ATOM 587 CG PRO A 37 12.818 2.578 -4.870 1.00 9.27 C ATOM 588 CD PRO A 37 11.724 3.630 -4.628 1.00 8.33 C ATOM 0 HA PRO A 37 9.899 1.242 -5.973 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.476 0.589 -5.687 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.050 1.885 -6.786 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.179 2.130 -3.944 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.686 2.989 -5.386 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.825 4.080 -3.640 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.791 4.439 -5.355 1.00 8.33 H new ATOM 596 N PRO A 38 9.863 -0.602 -4.542 1.00 8.71 N ATOM 597 CA PRO A 38 9.129 -1.526 -3.727 1.00 9.08 C ATOM 598 C PRO A 38 10.051 -2.084 -2.699 1.00 9.28 C ATOM 599 O PRO A 38 9.490 -2.734 -1.818 1.00 6.50 O ATOM 600 CB PRO A 38 8.527 -2.545 -4.693 1.00 10.31 C ATOM 601 CG PRO A 38 9.492 -2.449 -5.885 1.00 10.81 C ATOM 602 CD PRO A 38 9.902 -0.970 -5.949 1.00 12.00 C ATOM 0 HA PRO A 38 8.310 -1.084 -3.160 1.00 9.08 H new ATOM 0 HB2 PRO A 38 8.501 -3.548 -4.267 1.00 10.31 H new ATOM 0 HB3 PRO A 38 7.505 -2.291 -4.972 1.00 10.31 H new ATOM 0 HG2 PRO A 38 10.360 -3.093 -5.743 1.00 10.81 H new ATOM 0 HG3 PRO A 38 9.009 -2.765 -6.810 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.894 -0.837 -6.381 1.00 12.00 H new ATOM 0 HD3 PRO A 38 9.211 -0.377 -6.548 1.00 12.00 H new ATOM 610 N ASP A 39 11.379 -1.984 -2.886 1.00 11.20 N ATOM 611 CA ASP A 39 12.343 -2.476 -1.951 1.00 14.96 C ATOM 612 C ASP A 39 12.458 -1.633 -0.728 1.00 13.99 C ATOM 613 O ASP A 39 12.832 -2.177 0.309 1.00 13.75 O ATOM 614 CB ASP A 39 13.709 -2.331 -2.643 1.00 24.16 C ATOM 615 CG ASP A 39 13.760 -3.022 -3.998 1.00 31.06 C ATOM 616 OD1 ASP A 39 13.581 -4.266 -4.086 1.00 34.22 O ATOM 617 OD2 ASP A 39 14.004 -2.326 -5.020 1.00 35.55 O ATOM 0 H ASP A 39 11.794 -1.549 -3.710 1.00 11.20 H new ATOM 0 HA ASP A 39 12.050 -3.487 -1.666 1.00 14.96 H new ATOM 0 HB2 ASP A 39 13.936 -1.273 -2.771 1.00 24.16 H new ATOM 0 HB3 ASP A 39 14.484 -2.747 -1.999 1.00 24.16 H new ATOM 622 N GLN A 40 12.056 -0.357 -0.866 1.00 11.60 N ATOM 623 CA GLN A 40 12.083 0.580 0.214 1.00 10.76 C ATOM 624 C GLN A 40 10.790 0.578 0.955 1.00 8.01 C ATOM 625 O GLN A 40 10.715 1.300 1.948 1.00 8.96 O ATOM 626 CB GLN A 40 12.460 2.000 -0.240 1.00 11.14 C ATOM 627 CG GLN A 40 13.918 1.950 -0.700 1.00 14.85 C ATOM 628 CD GLN A 40 14.478 3.323 -1.043 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.321 3.939 -2.095 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.941 3.935 0.080 1.00 18.16 N ATOM 0 H GLN A 40 11.706 0.031 -1.742 1.00 11.60 H new ATOM 0 HA GLN A 40 12.870 0.252 0.893 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.811 2.331 -1.051 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.337 2.711 0.577 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.526 1.501 0.085 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.996 1.303 -1.573 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.062 3.400 0.940 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.167 4.929 0.062 1.00 18.16 H new ATOM 639 N GLN A 41 9.740 -0.169 0.569 1.00 6.52 N ATOM 640 CA GLN A 41 8.423 0.032 1.089 1.00 3.87 C ATOM 641 C GLN A 41 8.048 -0.822 2.251 1.00 4.79 C ATOM 642 O GLN A 41 7.568 -1.949 2.137 1.00 6.34 O ATOM 643 CB GLN A 41 7.377 -0.009 -0.038 1.00 4.20 C ATOM 644 CG GLN A 41 7.417 1.058 -1.134 1.00 3.20 C ATOM 645 CD GLN A 41 6.330 0.829 -2.176 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.215 0.392 -1.897 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.594 1.320 -3.417 1.00 7.13 N ATOM 0 H GLN A 41 9.806 -0.924 -0.114 1.00 6.52 H new ATOM 0 HA GLN A 41 8.438 1.034 1.517 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.457 -0.981 -0.524 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.392 0.035 0.427 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.292 2.045 -0.688 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.394 1.048 -1.617 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.523 1.680 -3.636 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.863 1.328 -4.128 1.00 7.13 H new ATOM 656 N ARG A 42 8.060 -0.276 3.480 1.00 5.73 N ATOM 657 CA ARG A 42 7.280 -0.902 4.502 1.00 6.97 C ATOM 658 C ARG A 42 5.931 -0.269 4.483 1.00 7.15 C ATOM 659 O ARG A 42 5.685 0.775 5.084 1.00 7.33 O ATOM 660 CB ARG A 42 7.928 -0.665 5.876 1.00 13.23 C ATOM 661 CG ARG A 42 9.174 -1.518 6.123 1.00 21.27 C ATOM 662 CD ARG A 42 9.879 -1.190 7.440 1.00 26.14 C ATOM 663 NE ARG A 42 10.896 -2.249 7.692 1.00 32.26 N ATOM 664 CZ ARG A 42 11.359 -2.576 8.934 1.00 34.32 C ATOM 665 NH1 ARG A 42 11.123 -1.763 10.005 1.00 35.30 N ATOM 666 NH2 ARG A 42 12.033 -3.746 9.133 1.00 36.39 N ATOM 0 H ARG A 42 8.581 0.556 3.758 1.00 5.73 H new ATOM 0 HA ARG A 42 7.215 -1.976 4.326 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.196 0.388 5.965 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.195 -0.874 6.655 1.00 13.23 H new ATOM 0 HG2 ARG A 42 8.891 -2.571 6.122 1.00 21.27 H new ATOM 0 HG3 ARG A 42 9.873 -1.375 5.299 1.00 21.27 H new ATOM 0 HD2 ARG A 42 10.354 -0.211 7.385 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.160 -1.150 8.258 1.00 26.14 H new ATOM 0 HE ARG A 42 11.268 -2.759 6.891 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.595 -0.899 9.883 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.475 -2.020 10.927 1.00 35.30 H new ATOM 0 HH21 ARG A 42 12.193 -4.382 8.351 1.00 36.39 H new ATOM 0 HH22 ARG A 42 12.377 -3.985 10.063 1.00 36.39 H new ATOM 680 N LEU A 43 5.007 -1.013 3.847 1.00 4.65 N ATOM 681 CA LEU A 43 3.635 -0.612 3.838 1.00 3.51 C ATOM 682 C LEU A 43 2.904 -1.301 4.939 1.00 5.56 C ATOM 683 O LEU A 43 2.658 -2.505 4.892 1.00 4.19 O ATOM 684 CB LEU A 43 2.988 -0.971 2.490 1.00 3.74 C ATOM 685 CG LEU A 43 1.623 -0.339 2.170 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.598 1.191 2.324 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.253 -0.687 0.718 1.00 9.55 C ATOM 0 H LEU A 43 5.206 -1.879 3.346 1.00 4.65 H new ATOM 0 HA LEU A 43 3.581 0.467 3.983 1.00 3.51 H new ATOM 0 HB2 LEU A 43 3.683 -0.692 1.698 1.00 3.74 H new ATOM 0 HB3 LEU A 43 2.876 -2.054 2.448 1.00 3.74 H new ATOM 0 HG LEU A 43 0.910 -0.743 2.889 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.603 1.565 2.082 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.845 1.457 3.352 1.00 6.41 H new ATOM 0 HD13 LEU A 43 2.328 1.637 1.648 1.00 6.41 H new ATOM 0 HD21 LEU A 43 0.287 -0.246 0.473 1.00 9.55 H new ATOM 0 HD22 LEU A 43 2.013 -0.292 0.044 1.00 9.55 H new ATOM 0 HD23 LEU A 43 1.197 -1.770 0.606 1.00 9.55 H new ATOM 699 N ILE A 44 2.549 -0.575 6.014 1.00 4.58 N ATOM 700 CA ILE A 44 2.051 -1.055 7.266 1.00 5.55 C ATOM 701 C ILE A 44 0.619 -0.673 7.423 1.00 5.46 C ATOM 702 O ILE A 44 0.211 0.470 7.224 1.00 6.04 O ATOM 703 CB ILE A 44 2.799 -0.695 8.515 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.301 -0.617 8.196 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.436 -1.675 9.645 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.004 0.065 9.368 1.00 13.90 C ATOM 0 H ILE A 44 2.618 0.443 6.004 1.00 4.58 H new ATOM 0 HA ILE A 44 2.198 -2.132 7.185 1.00 5.55 H new ATOM 0 HB ILE A 44 2.510 0.290 8.880 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.708 -1.616 8.038 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.465 -0.056 7.276 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.983 -1.407 10.549 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.365 -1.624 9.841 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.702 -2.689 9.347 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.072 0.131 9.163 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.598 1.067 9.503 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.844 -0.516 10.276 1.00 13.90 H new ATOM 718 N PHE A 45 -0.242 -1.663 7.717 1.00 6.75 N ATOM 719 CA PHE A 45 -1.619 -1.427 8.021 1.00 4.70 C ATOM 720 C PHE A 45 -1.940 -1.891 9.400 1.00 6.34 C ATOM 721 O PHE A 45 -1.773 -3.081 9.663 1.00 5.45 O ATOM 722 CB PHE A 45 -2.532 -2.155 7.019 1.00 5.51 C ATOM 723 CG PHE A 45 -4.002 -2.051 7.243 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.592 -0.819 7.401 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.803 -3.166 7.304 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.903 -0.720 7.805 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.148 -3.062 7.568 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.692 -1.843 7.898 1.00 6.84 C ATOM 0 H PHE A 45 0.024 -2.647 7.744 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.793 -0.353 7.951 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.313 -1.773 6.022 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.263 -3.211 7.021 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.022 0.077 7.206 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.368 -4.141 7.142 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.316 0.247 8.051 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.778 -3.938 7.516 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.719 -1.769 8.224 1.00 6.84 H new ATOM 738 N ALA A 46 -2.228 -0.916 10.281 1.00 6.53 N ATOM 739 CA ALA A 46 -2.298 -1.003 11.707 1.00 7.15 C ATOM 740 C ALA A 46 -0.975 -1.338 12.303 1.00 9.00 C ATOM 741 O ALA A 46 -0.081 -0.500 12.415 1.00 11.15 O ATOM 742 CB ALA A 46 -3.392 -2.005 12.112 1.00 8.99 C ATOM 0 H ALA A 46 -2.432 0.030 9.958 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.569 -0.026 12.106 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.443 -2.069 13.199 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.354 -1.671 11.723 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.156 -2.987 11.702 1.00 8.99 H new ATOM 748 N GLY A 47 -0.734 -2.589 12.733 1.00 9.35 N ATOM 749 CA GLY A 47 0.571 -3.078 13.056 1.00 11.68 C ATOM 750 C GLY A 47 0.698 -4.433 12.448 1.00 11.14 C ATOM 751 O GLY A 47 1.545 -5.193 12.914 1.00 13.93 O ATOM 0 H GLY A 47 -1.471 -3.283 12.860 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.339 -2.409 12.668 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.707 -3.127 14.136 1.00 11.68 H new ATOM 755 N LYS A 48 -0.151 -4.707 11.442 1.00 10.47 N ATOM 756 CA LYS A 48 -0.040 -5.789 10.514 1.00 8.82 C ATOM 757 C LYS A 48 0.817 -5.496 9.331 1.00 7.68 C ATOM 758 O LYS A 48 0.854 -4.420 8.736 1.00 6.47 O ATOM 759 CB LYS A 48 -1.451 -6.207 10.066 1.00 9.74 C ATOM 760 CG LYS A 48 -2.394 -6.583 11.210 1.00 14.14 C ATOM 761 CD LYS A 48 -3.862 -6.779 10.826 1.00 16.32 C ATOM 762 CE LYS A 48 -4.503 -5.417 10.553 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.949 -5.692 10.392 1.00 23.92 N ATOM 0 H LYS A 48 -0.974 -4.130 11.265 1.00 10.47 H new ATOM 0 HA LYS A 48 0.462 -6.604 11.036 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.896 -5.389 9.499 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.367 -7.056 9.388 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.031 -7.504 11.667 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.338 -5.806 11.972 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.936 -7.412 9.942 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -4.394 -7.289 11.629 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.323 -4.725 11.376 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.087 -4.959 9.655 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -6.453 -4.802 10.202 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -6.091 -6.347 9.597 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -6.320 -6.120 11.264 1.00 23.92 H new ATOM 777 N GLN A 49 1.690 -6.478 9.041 1.00 8.89 N ATOM 778 CA GLN A 49 2.612 -6.480 7.948 1.00 7.18 C ATOM 779 C GLN A 49 1.954 -7.171 6.804 1.00 8.23 C ATOM 780 O GLN A 49 1.469 -8.293 6.948 1.00 9.70 O ATOM 781 CB GLN A 49 3.789 -7.360 8.403 1.00 11.67 C ATOM 782 CG GLN A 49 4.891 -7.565 7.361 1.00 15.82 C ATOM 783 CD GLN A 49 6.084 -8.296 7.961 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.966 -7.727 8.603 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.167 -9.622 7.671 1.00 20.67 N ATOM 0 H GLN A 49 1.755 -7.324 9.607 1.00 8.89 H new ATOM 0 HA GLN A 49 2.924 -5.475 7.664 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.232 -6.914 9.294 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.401 -8.336 8.694 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.498 -8.134 6.519 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.211 -6.599 6.971 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.425 -10.075 7.137 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.971 -10.164 7.987 1.00 20.67 H new ATOM 794 N LEU A 50 1.950 -6.422 5.687 1.00 6.51 N ATOM 795 CA LEU A 50 1.242 -6.914 4.546 1.00 7.41 C ATOM 796 C LEU A 50 2.161 -7.563 3.568 1.00 8.27 C ATOM 797 O LEU A 50 3.333 -7.201 3.486 1.00 8.34 O ATOM 798 CB LEU A 50 0.451 -5.778 3.876 1.00 7.13 C ATOM 799 CG LEU A 50 -0.523 -4.936 4.717 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.043 -3.700 3.965 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.726 -5.813 5.106 1.00 8.14 C ATOM 0 H LEU A 50 2.412 -5.520 5.573 1.00 6.51 H new ATOM 0 HA LEU A 50 0.541 -7.674 4.891 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.174 -5.094 3.432 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.119 -6.216 3.057 1.00 7.13 H new ATOM 0 HG LEU A 50 0.022 -4.585 5.594 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.726 -3.144 4.607 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.203 -3.062 3.690 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.569 -4.017 3.064 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.425 -5.228 5.703 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.226 -6.166 4.204 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.380 -6.668 5.687 1.00 8.14 H new ATOM 813 N GLU A 51 1.671 -8.632 2.916 1.00 9.43 N ATOM 814 CA GLU A 51 2.470 -9.407 2.018 1.00 11.90 C ATOM 815 C GLU A 51 1.975 -9.257 0.620 1.00 11.49 C ATOM 816 O GLU A 51 0.792 -9.115 0.317 1.00 9.88 O ATOM 817 CB GLU A 51 2.254 -10.863 2.466 1.00 16.56 C ATOM 818 CG GLU A 51 3.500 -11.748 2.413 1.00 26.06 C ATOM 819 CD GLU A 51 3.082 -13.108 2.954 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.148 -13.414 4.175 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.861 -13.987 2.079 1.00 32.13 O ATOM 0 H GLU A 51 0.711 -8.963 3.012 1.00 9.43 H new ATOM 0 HA GLU A 51 3.515 -9.099 2.037 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.872 -10.860 3.487 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.483 -11.310 1.838 1.00 16.56 H new ATOM 0 HG2 GLU A 51 3.873 -11.834 1.392 1.00 26.06 H new ATOM 0 HG3 GLU A 51 4.305 -11.322 3.012 1.00 26.06 H new ATOM 828 N ASP A 52 2.951 -9.370 -0.298 1.00 12.71 N ATOM 829 CA ASP A 52 2.842 -8.892 -1.641 1.00 16.56 C ATOM 830 C ASP A 52 1.754 -9.473 -2.477 1.00 15.83 C ATOM 831 O ASP A 52 0.909 -8.743 -2.993 1.00 17.21 O ATOM 832 CB ASP A 52 4.204 -9.049 -2.339 1.00 21.05 C ATOM 833 CG ASP A 52 5.221 -8.109 -1.708 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.415 -8.255 -0.472 1.00 28.37 O ATOM 835 OD2 ASP A 52 5.769 -7.227 -2.422 1.00 25.82 O ATOM 0 H ASP A 52 3.849 -9.810 -0.098 1.00 12.71 H new ATOM 0 HA ASP A 52 2.549 -7.846 -1.546 1.00 16.56 H new ATOM 0 HB2 ASP A 52 4.548 -10.080 -2.256 1.00 21.05 H new ATOM 0 HB3 ASP A 52 4.105 -8.831 -3.402 1.00 21.05 H new ATOM 840 N GLY A 53 1.590 -10.807 -2.534 1.00 15.00 N ATOM 841 CA GLY A 53 0.644 -11.474 -3.373 1.00 11.77 C ATOM 842 C GLY A 53 -0.709 -11.779 -2.827 1.00 11.10 C ATOM 843 O GLY A 53 -1.526 -12.484 -3.416 1.00 11.25 O ATOM 0 H GLY A 53 2.143 -11.450 -1.968 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.510 -10.866 -4.268 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.091 -12.415 -3.692 1.00 11.77 H new ATOM 847 N ARG A 54 -0.953 -11.240 -1.619 1.00 8.53 N ATOM 848 CA ARG A 54 -2.245 -11.248 -1.005 1.00 9.05 C ATOM 849 C ARG A 54 -3.007 -10.041 -1.431 1.00 8.96 C ATOM 850 O ARG A 54 -2.427 -9.005 -1.751 1.00 11.60 O ATOM 851 CB ARG A 54 -2.053 -11.371 0.516 1.00 7.97 C ATOM 852 CG ARG A 54 -1.419 -12.686 0.976 1.00 9.62 C ATOM 853 CD ARG A 54 -2.383 -13.874 0.972 1.00 12.20 C ATOM 854 NE ARG A 54 -3.332 -13.720 2.110 1.00 18.23 N ATOM 855 CZ ARG A 54 -2.959 -13.963 3.401 1.00 22.08 C ATOM 856 NH1 ARG A 54 -1.745 -14.510 3.702 1.00 23.38 N ATOM 857 NH2 ARG A 54 -3.772 -13.621 4.442 1.00 25.50 N ATOM 0 H ARG A 54 -0.234 -10.787 -1.055 1.00 8.53 H new ATOM 0 HA ARG A 54 -2.844 -12.102 -1.322 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -1.431 -10.544 0.858 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.023 -11.262 1.001 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -0.572 -12.916 0.329 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -1.024 -12.555 1.983 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -2.927 -13.916 0.029 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -1.831 -14.809 1.064 1.00 12.20 H new ATOM 0 HE ARG A 54 -4.289 -13.424 1.919 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -1.093 -14.747 2.954 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -1.490 -14.682 4.675 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -4.673 -13.177 4.261 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -3.479 -13.809 5.401 1.00 25.50 H new ATOM 871 N THR A 55 -4.349 -10.099 -1.514 1.00 9.05 N ATOM 872 CA THR A 55 -5.185 -8.988 -1.845 1.00 9.03 C ATOM 873 C THR A 55 -5.554 -8.106 -0.702 1.00 8.15 C ATOM 874 O THR A 55 -5.349 -8.493 0.447 1.00 5.91 O ATOM 875 CB THR A 55 -6.438 -9.400 -2.558 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.152 -10.330 -1.757 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.316 -9.951 -3.989 1.00 11.71 C ATOM 0 H THR A 55 -4.873 -10.957 -1.343 1.00 9.05 H new ATOM 0 HA THR A 55 -4.551 -8.402 -2.511 1.00 9.03 H new ATOM 0 HB THR A 55 -6.965 -8.456 -2.698 1.00 11.15 H new ATOM 0 HG1 THR A 55 -7.972 -10.599 -2.221 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.307 -10.204 -4.367 1.00 11.71 H new ATOM 0 HG22 THR A 55 -5.864 -9.196 -4.632 1.00 11.71 H new ATOM 0 HG23 THR A 55 -5.691 -10.844 -3.983 1.00 11.71 H new ATOM 885 N LEU A 56 -6.133 -6.928 -0.994 1.00 6.91 N ATOM 886 CA LEU A 56 -6.602 -5.931 -0.081 1.00 8.29 C ATOM 887 C LEU A 56 -7.856 -6.380 0.587 1.00 8.05 C ATOM 888 O LEU A 56 -7.908 -6.289 1.813 1.00 10.17 O ATOM 889 CB LEU A 56 -6.789 -4.558 -0.748 1.00 6.60 C ATOM 890 CG LEU A 56 -5.485 -3.845 -1.141 1.00 7.73 C ATOM 891 CD1 LEU A 56 -5.839 -2.713 -2.120 1.00 8.64 C ATOM 892 CD2 LEU A 56 -4.750 -3.264 0.079 1.00 9.85 C ATOM 0 H LEU A 56 -6.287 -6.648 -1.963 1.00 6.91 H new ATOM 0 HA LEU A 56 -5.829 -5.803 0.677 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -7.400 -4.685 -1.642 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.348 -3.914 -0.069 1.00 6.60 H new ATOM 0 HG LEU A 56 -4.814 -4.571 -1.601 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -4.930 -2.190 -2.415 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -6.319 -3.133 -3.004 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -6.520 -2.013 -1.636 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -3.835 -2.770 -0.249 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.393 -2.541 0.581 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -4.500 -4.069 0.771 1.00 9.85 H new ATOM 904 N SER A 57 -8.795 -7.050 -0.104 1.00 8.92 N ATOM 905 CA SER A 57 -10.027 -7.570 0.404 1.00 9.00 C ATOM 906 C SER A 57 -9.825 -8.708 1.346 1.00 9.44 C ATOM 907 O SER A 57 -10.621 -8.783 2.281 1.00 10.91 O ATOM 908 CB SER A 57 -11.058 -7.871 -0.696 1.00 10.32 C ATOM 909 OG SER A 57 -12.304 -8.139 -0.069 1.00 13.59 O ATOM 0 H SER A 57 -8.682 -7.243 -1.099 1.00 8.92 H new ATOM 0 HA SER A 57 -10.467 -6.767 0.996 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.148 -7.024 -1.376 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.740 -8.726 -1.293 1.00 10.32 H new ATOM 0 HG SER A 57 -12.979 -8.333 -0.752 1.00 13.59 H new ATOM 915 N ASP A 58 -8.884 -9.644 1.128 1.00 9.11 N ATOM 916 CA ASP A 58 -8.550 -10.723 2.005 1.00 7.91 C ATOM 917 C ASP A 58 -8.083 -10.177 3.310 1.00 9.12 C ATOM 918 O ASP A 58 -8.310 -10.819 4.334 1.00 8.61 O ATOM 919 CB ASP A 58 -7.356 -11.482 1.401 1.00 8.41 C ATOM 920 CG ASP A 58 -6.961 -12.723 2.189 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.867 -13.576 2.393 1.00 11.70 O ATOM 922 OD2 ASP A 58 -5.807 -12.734 2.693 1.00 10.05 O ATOM 0 H ASP A 58 -8.318 -9.646 0.280 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.423 -11.363 2.137 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.600 -11.773 0.379 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.500 -10.810 1.345 1.00 8.41 H new ATOM 927 N TYR A 59 -7.409 -9.017 3.401 1.00 7.97 N ATOM 928 CA TYR A 59 -6.982 -8.372 4.604 1.00 8.45 C ATOM 929 C TYR A 59 -8.145 -7.578 5.089 1.00 10.98 C ATOM 930 O TYR A 59 -8.121 -7.087 6.217 1.00 12.95 O ATOM 931 CB TYR A 59 -5.830 -7.376 4.386 1.00 7.94 C ATOM 932 CG TYR A 59 -4.499 -8.012 4.173 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.891 -8.773 5.143 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.843 -7.765 2.990 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.646 -9.321 4.946 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.615 -8.341 2.767 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.110 -9.234 3.683 1.00 6.76 C ATOM 938 OH TYR A 59 -0.990 -10.045 3.403 1.00 7.63 O ATOM 0 H TYR A 59 -7.143 -8.491 2.569 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.634 -9.140 5.295 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.063 -6.752 3.523 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.769 -6.715 5.250 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.402 -8.944 6.079 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.288 -7.125 2.243 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.110 -9.801 5.751 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.051 -8.094 1.880 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.231 -10.988 3.522 1.00 7.63 H new ATOM 948 N ASN A 60 -9.205 -7.363 4.290 1.00 12.38 N ATOM 949 CA ASN A 60 -10.384 -6.606 4.577 1.00 13.94 C ATOM 950 C ASN A 60 -10.192 -5.138 4.407 1.00 14.16 C ATOM 951 O ASN A 60 -10.834 -4.363 5.115 1.00 14.26 O ATOM 952 CB ASN A 60 -11.149 -6.964 5.862 1.00 19.23 C ATOM 953 CG ASN A 60 -11.455 -8.450 5.986 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.008 -9.081 5.087 1.00 25.45 O ATOM 955 ND2 ASN A 60 -11.133 -9.076 7.150 1.00 24.09 N ATOM 0 H ASN A 60 -9.237 -7.759 3.351 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.067 -6.940 3.796 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.564 -6.647 6.725 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.084 -6.404 5.888 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -11.350 -10.065 7.274 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -10.674 -8.557 7.898 1.00 24.09 H new ATOM 962 N ILE A 61 -9.294 -4.627 3.546 1.00 11.08 N ATOM 963 CA ILE A 61 -8.984 -3.237 3.416 1.00 11.78 C ATOM 964 C ILE A 61 -9.998 -2.562 2.559 1.00 13.74 C ATOM 965 O ILE A 61 -9.999 -2.806 1.353 1.00 14.60 O ATOM 966 CB ILE A 61 -7.559 -3.043 2.989 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.627 -3.610 4.073 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.297 -1.559 2.681 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.178 -3.458 3.613 1.00 11.42 C ATOM 0 H ILE A 61 -8.757 -5.214 2.908 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.050 -2.745 4.387 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.356 -3.588 2.067 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.780 -3.083 5.015 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.856 -4.660 4.255 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.260 -1.429 2.372 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.958 -1.232 1.879 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.487 -0.963 3.574 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.510 -3.858 4.376 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.033 -4.005 2.681 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.956 -2.403 3.453 1.00 11.42 H new ATOM 981 N GLN A 62 -10.895 -1.697 3.066 1.00 13.97 N ATOM 982 CA GLN A 62 -11.950 -1.023 2.376 1.00 15.52 C ATOM 983 C GLN A 62 -11.454 0.286 1.866 1.00 13.94 C ATOM 984 O GLN A 62 -10.278 0.629 1.974 1.00 12.15 O ATOM 985 CB GLN A 62 -13.171 -0.838 3.293 1.00 19.53 C ATOM 986 CG GLN A 62 -14.194 -1.929 2.973 1.00 26.38 C ATOM 987 CD GLN A 62 -15.325 -1.851 3.990 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.229 -1.210 5.036 1.00 33.23 O ATOM 989 NE2 GLN A 62 -16.445 -2.519 3.604 1.00 32.71 N ATOM 0 H GLN A 62 -10.877 -1.448 4.055 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.269 -1.630 1.529 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.870 -0.897 4.339 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.611 0.148 3.143 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.584 -1.797 1.964 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.722 -2.911 3.007 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -16.455 -3.031 2.722 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -17.275 -2.508 4.197 1.00 32.71 H new ATOM 998 N LYS A 63 -12.337 1.058 1.207 1.00 11.73 N ATOM 999 CA LYS A 63 -11.992 2.388 0.810 1.00 11.97 C ATOM 1000 C LYS A 63 -11.734 3.355 1.914 1.00 10.41 C ATOM 1001 O LYS A 63 -12.371 3.227 2.958 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.932 3.132 -0.154 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.308 3.546 0.371 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.034 4.424 -0.651 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.428 4.793 -0.138 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.569 5.413 1.198 1.00 25.97 N ATOM 0 H LYS A 63 -13.280 0.766 0.951 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.078 2.115 0.283 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.419 4.031 -0.495 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.083 2.500 -1.029 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.904 2.658 0.584 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.197 4.088 1.310 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.457 5.329 -0.839 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.116 3.896 -1.601 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.874 5.474 -0.863 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.029 3.884 -0.142 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.160 6.265 1.124 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.016 4.737 1.849 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.630 5.674 1.561 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.901 4.400 1.758 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.567 5.458 2.660 1.00 10.94 C ATOM 1022 C GLU A 64 -9.766 5.116 3.869 1.00 9.74 C ATOM 1023 O GLU A 64 -9.726 5.734 4.932 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.834 6.281 2.952 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.271 7.056 1.708 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.669 7.643 1.836 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.638 6.902 2.150 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -13.825 8.822 1.419 1.00 32.61 O ATOM 0 H GLU A 64 -10.397 4.513 0.879 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.834 6.072 2.137 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.637 5.619 3.276 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.643 6.975 3.771 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.560 7.861 1.519 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.239 6.393 0.843 1.00 24.16 H new ATOM 1035 N SER A 65 -9.114 3.947 3.741 1.00 6.85 N ATOM 1036 CA SER A 65 -8.307 3.258 4.699 1.00 6.90 C ATOM 1037 C SER A 65 -6.963 3.886 4.839 1.00 4.72 C ATOM 1038 O SER A 65 -6.332 4.161 3.819 1.00 3.91 O ATOM 1039 CB SER A 65 -8.006 1.799 4.315 1.00 7.28 C ATOM 1040 OG SER A 65 -9.171 1.033 4.581 1.00 10.56 O ATOM 0 H SER A 65 -9.160 3.428 2.864 1.00 6.85 H new ATOM 0 HA SER A 65 -8.898 3.308 5.614 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.735 1.729 3.262 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.160 1.420 4.888 1.00 7.28 H new ATOM 0 HG SER A 65 -9.634 0.838 3.739 1.00 10.56 H new ATOM 1046 N THR A 66 -6.643 4.214 6.103 1.00 4.48 N ATOM 1047 CA THR A 66 -5.414 4.783 6.562 1.00 3.80 C ATOM 1048 C THR A 66 -4.321 3.776 6.664 1.00 4.60 C ATOM 1049 O THR A 66 -4.345 2.886 7.513 1.00 5.33 O ATOM 1050 CB THR A 66 -5.549 5.511 7.867 1.00 2.85 C ATOM 1051 OG1 THR A 66 -6.571 6.495 7.826 1.00 2.15 O ATOM 1052 CG2 THR A 66 -4.315 6.315 8.309 1.00 3.40 C ATOM 0 H THR A 66 -7.302 4.068 6.868 1.00 4.48 H new ATOM 0 HA THR A 66 -5.147 5.512 5.797 1.00 3.80 H new ATOM 0 HB THR A 66 -5.743 4.688 8.555 1.00 2.85 H new ATOM 0 HG1 THR A 66 -6.627 6.944 8.695 1.00 2.15 H new ATOM 0 HG21 THR A 66 -4.520 6.801 9.263 1.00 3.40 H new ATOM 0 HG22 THR A 66 -3.464 5.643 8.419 1.00 3.40 H new ATOM 0 HG23 THR A 66 -4.086 7.071 7.558 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.274 3.893 5.828 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.035 3.189 5.949 1.00 3.85 C ATOM 1062 C LEU A 67 -0.910 4.039 6.430 1.00 3.80 C ATOM 1063 O LEU A 67 -1.070 5.258 6.467 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.677 2.387 4.686 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.413 1.097 4.286 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.695 1.410 3.497 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.486 0.169 3.483 1.00 8.12 C ATOM 0 H LEU A 67 -3.294 4.516 5.020 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.200 2.456 6.738 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.772 3.073 3.844 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.621 2.130 4.770 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.705 0.580 5.200 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.193 0.479 3.228 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.362 2.014 4.112 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.440 1.959 2.591 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.026 -0.738 3.210 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.154 0.680 2.579 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.620 -0.094 4.090 1.00 8.12 H new ATOM 1079 N HIS A 68 0.182 3.446 6.944 1.00 2.94 N ATOM 1080 CA HIS A 68 1.496 3.941 7.213 1.00 4.17 C ATOM 1081 C HIS A 68 2.451 3.401 6.205 1.00 5.32 C ATOM 1082 O HIS A 68 2.526 2.228 5.842 1.00 7.70 O ATOM 1083 CB HIS A 68 1.996 3.522 8.606 1.00 5.57 C ATOM 1084 CG HIS A 68 1.022 4.022 9.631 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.194 3.411 9.859 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.124 4.987 10.584 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.789 3.996 10.932 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.039 4.895 11.432 1.00 16.30 N ATOM 0 H HIS A 68 0.126 2.463 7.211 1.00 2.94 H new ATOM 0 HA HIS A 68 1.444 5.029 7.168 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.086 2.437 8.666 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.988 3.935 8.793 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.924 5.708 10.664 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.773 3.765 11.312 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.099 5.427 12.292 1.00 16.30 H new ATOM 1096 N LEU A 69 3.290 4.291 5.645 1.00 5.29 N ATOM 1097 CA LEU A 69 4.405 4.046 4.783 1.00 3.97 C ATOM 1098 C LEU A 69 5.660 4.489 5.453 1.00 5.07 C ATOM 1099 O LEU A 69 6.071 5.645 5.535 1.00 4.34 O ATOM 1100 CB LEU A 69 4.203 4.547 3.343 1.00 6.08 C ATOM 1101 CG LEU A 69 5.342 4.196 2.372 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.624 2.691 2.226 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.098 4.778 0.969 1.00 6.87 C ATOM 0 H LEU A 69 3.172 5.289 5.817 1.00 5.29 H new ATOM 0 HA LEU A 69 4.498 2.971 4.626 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.273 4.131 2.956 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.083 5.630 3.364 1.00 6.08 H new ATOM 0 HG LEU A 69 6.219 4.651 2.832 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.442 2.541 1.522 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.899 2.277 3.196 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.730 2.188 1.857 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.926 4.507 0.314 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.169 4.376 0.565 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.026 5.864 1.033 1.00 6.87 H new ATOM 1115 N VAL A 70 6.396 3.498 5.988 1.00 4.29 N ATOM 1116 CA VAL A 70 7.713 3.743 6.487 1.00 6.26 C ATOM 1117 C VAL A 70 8.700 3.305 5.460 1.00 9.22 C ATOM 1118 O VAL A 70 8.469 2.394 4.667 1.00 9.36 O ATOM 1119 CB VAL A 70 7.877 2.935 7.741 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.338 2.863 8.217 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.949 3.567 8.791 1.00 8.54 C ATOM 0 H VAL A 70 6.081 2.532 6.075 1.00 4.29 H new ATOM 0 HA VAL A 70 7.871 4.800 6.700 1.00 6.26 H new ATOM 0 HB VAL A 70 7.604 1.895 7.560 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.395 2.266 9.127 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.951 2.403 7.442 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.705 3.869 8.419 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.030 3.015 9.727 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.239 4.605 8.955 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.919 3.530 8.436 1.00 8.54 H new ATOM 1131 N LEU A 71 9.851 3.967 5.242 1.00 12.71 N ATOM 1132 CA LEU A 71 10.815 3.618 4.245 1.00 16.06 C ATOM 1133 C LEU A 71 11.954 2.906 4.891 1.00 18.09 C ATOM 1134 O LEU A 71 12.334 3.245 6.010 1.00 19.26 O ATOM 1135 CB LEU A 71 11.310 4.831 3.438 1.00 17.10 C ATOM 1136 CG LEU A 71 10.355 5.604 2.512 1.00 19.37 C ATOM 1137 CD1 LEU A 71 10.998 6.836 1.852 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.776 4.762 1.363 1.00 17.51 C ATOM 0 H LEU A 71 10.122 4.785 5.788 1.00 12.71 H new ATOM 0 HA LEU A 71 10.327 2.960 3.526 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.713 5.548 4.153 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.144 4.489 2.825 1.00 17.10 H new ATOM 0 HG LEU A 71 9.563 5.902 3.199 1.00 19.37 H new ATOM 0 HD11 LEU A 71 10.266 7.331 1.214 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.333 7.529 2.624 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.851 6.523 1.250 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.113 5.380 0.757 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.589 4.385 0.742 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.215 3.923 1.774 1.00 17.51 H new ATOM 1150 N ARG A 72 12.498 1.945 4.124 1.00 21.47 N ATOM 1151 CA ARG A 72 13.685 1.248 4.511 1.00 25.83 C ATOM 1152 C ARG A 72 14.661 1.452 3.404 1.00 27.74 C ATOM 1153 O ARG A 72 14.401 2.325 2.578 1.00 30.65 O ATOM 1154 CB ARG A 72 13.440 -0.259 4.697 1.00 28.49 C ATOM 1155 CG ARG A 72 12.818 -1.001 3.512 1.00 31.79 C ATOM 1156 CD ARG A 72 12.485 -2.456 3.844 1.00 34.05 C ATOM 1157 NE ARG A 72 11.806 -3.075 2.670 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.563 -3.638 2.691 1.00 34.67 C ATOM 1159 NH1 ARG A 72 9.865 -3.985 3.811 1.00 35.02 N ATOM 1160 NH2 ARG A 72 9.968 -3.959 1.505 1.00 34.97 N ATOM 0 H ARG A 72 12.112 1.649 3.228 1.00 21.47 H new ATOM 0 HA ARG A 72 14.043 1.629 5.467 1.00 25.83 H new ATOM 0 HB2 ARG A 72 14.393 -0.733 4.934 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.792 -0.395 5.563 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.910 -0.485 3.200 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.506 -0.972 2.667 1.00 31.79 H new ATOM 0 HD2 ARG A 72 13.395 -3.005 4.086 1.00 34.05 H new ATOM 0 HD3 ARG A 72 11.840 -2.505 4.721 1.00 34.05 H new ATOM 0 HE ARG A 72 12.309 -3.078 1.783 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.270 -3.827 4.734 1.00 35.02 H new ATOM 0 HH12 ARG A 72 8.938 -4.402 3.725 1.00 35.02 H new ATOM 0 HH21 ARG A 72 10.452 -3.777 0.626 1.00 34.97 H new ATOM 0 HH22 ARG A 72 9.039 -4.381 1.498 1.00 34.97 H new ATOM 1174 N LEU A 73 15.716 0.651 3.165 1.00 28.93 N ATOM 1175 CA LEU A 73 16.531 0.681 1.990 1.00 30.76 C ATOM 1176 C LEU A 73 16.279 -0.515 1.138 1.00 32.18 C ATOM 1177 O LEU A 73 16.030 -0.381 -0.059 1.00 32.31 O ATOM 1178 CB LEU A 73 17.984 0.952 2.416 1.00 30.53 C ATOM 1179 CG LEU A 73 19.126 1.027 1.388 1.00 30.16 C ATOM 1180 CD1 LEU A 73 20.045 2.143 1.914 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.839 -0.333 1.306 1.00 29.57 C ATOM 0 H LEU A 73 16.017 -0.059 3.832 1.00 28.93 H new ATOM 0 HA LEU A 73 16.270 1.502 1.322 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.983 1.898 2.957 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.254 0.175 3.132 1.00 30.53 H new ATOM 0 HG LEU A 73 18.789 1.247 0.375 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.891 2.266 1.238 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.487 3.078 1.970 1.00 29.11 H new ATOM 0 HD13 LEU A 73 20.409 1.877 2.907 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.647 -0.277 0.577 1.00 29.57 H new ATOM 0 HD22 LEU A 73 20.249 -0.588 2.283 1.00 29.57 H new ATOM 0 HD23 LEU A 73 19.127 -1.099 1.000 1.00 29.57 H new ATOM 1193 N ARG A 74 16.429 -1.728 1.700 1.00 33.82 N ATOM 1194 CA ARG A 74 16.203 -2.990 1.066 1.00 35.33 C ATOM 1195 C ARG A 74 15.906 -3.893 2.214 1.00 36.22 C ATOM 1196 O ARG A 74 15.742 -3.480 3.360 1.00 36.70 O ATOM 1197 CB ARG A 74 17.508 -3.381 0.352 1.00 36.91 C ATOM 1198 CG ARG A 74 17.732 -2.772 -1.033 1.00 38.62 C ATOM 1199 CD ARG A 74 18.823 -3.455 -1.861 1.00 39.75 C ATOM 1200 NE ARG A 74 18.938 -2.661 -3.117 1.00 41.13 N ATOM 1201 CZ ARG A 74 18.104 -2.756 -4.193 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.055 -3.625 -4.272 1.00 42.75 N ATOM 1203 NH2 ARG A 74 18.304 -1.891 -5.230 1.00 41.93 N ATOM 0 H ARG A 74 16.730 -1.833 2.669 1.00 33.82 H new ATOM 0 HA ARG A 74 15.404 -3.012 0.325 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.345 -3.097 0.990 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.534 -4.467 0.257 1.00 36.91 H new ATOM 0 HG2 ARG A 74 16.795 -2.811 -1.588 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.989 -1.719 -0.915 1.00 38.62 H new ATOM 0 HD2 ARG A 74 19.770 -3.472 -1.321 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.560 -4.491 -2.076 1.00 39.75 H new ATOM 0 HE ARG A 74 19.704 -1.990 -3.177 1.00 41.13 H new ATOM 0 HH11 ARG A 74 16.856 -4.256 -3.496 1.00 42.75 H new ATOM 0 HH12 ARG A 74 16.470 -3.644 -5.108 1.00 42.75 H new ATOM 0 HH21 ARG A 74 19.057 -1.204 -5.183 1.00 41.93 H new ATOM 0 HH22 ARG A 74 17.701 -1.932 -6.052 1.00 41.93 H new ATOM 1217 N GLY A 75 15.747 -5.197 1.922 1.00 36.31 N ATOM 1218 CA GLY A 75 15.517 -6.178 2.936 1.00 36.07 C ATOM 1219 C GLY A 75 14.064 -6.340 3.223 1.00 36.16 C ATOM 1220 O GLY A 75 13.275 -6.748 2.371 1.00 36.26 O ATOM 0 H GLY A 75 15.778 -5.574 0.975 1.00 36.31 H new ATOM 0 HA2 GLY A 75 15.935 -7.134 2.620 1.00 36.07 H new ATOM 0 HA3 GLY A 75 16.039 -5.888 3.848 1.00 36.07 H new ATOM 1224 N GLY A 76 13.603 -6.048 4.452 1.00 36.05 N ATOM 1225 CA GLY A 76 12.269 -6.276 4.912 1.00 36.19 C ATOM 1226 C GLY A 76 12.171 -5.340 6.108 1.00 36.20 C ATOM 1227 O GLY A 76 11.201 -4.538 6.161 1.00 36.13 O ATOM 1228 OXT GLY A 76 13.017 -5.451 7.035 1.00 36.27 O ATOM 0 H GLY A 76 14.198 -5.628 5.166 1.00 36.05 H new ATOM 0 HA2 GLY A 76 11.529 -6.037 4.148 1.00 36.19 H new ATOM 0 HA3 GLY A 76 12.109 -7.316 5.196 1.00 36.19 H new TER 1232 GLY A 76