USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -143:sc= 2.06 (180deg=-0.445) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.796 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -176:sc= 2.41 (180deg=2.34) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.859 (180deg=-0.235) USER MOD Single : A 14 THR OG1 : rot -75:sc= 0.0051 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00153 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.62) USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 1.9 (180deg=1.22) USER MOD Single : A 29 LYS NZ :NH3+ 158:sc= 0.343 (180deg=0.176) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.00779 K(o=-0.0078,f=-0.98) USER MOD Single : A 41 GLN : amide:sc= 0.767 K(o=0.77,f=-3.6!) 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 74:sc= 0.215 USER MOD Single : A 59 TYR OH : rot 100:sc= 0.189 USER MOD Single : A 60 ASN : amide:sc= -0.0383 X(o=-0.038,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 77:sc= 1.01 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.112 K(o=0.11,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.615 -7.121 -4.822 1.00 9.67 N ATOM 2 CA MET A 1 11.613 -7.448 -3.395 1.00 10.38 C ATOM 3 C MET A 1 10.205 -7.761 -2.960 1.00 9.62 C ATOM 4 O MET A 1 9.217 -7.362 -3.595 1.00 9.62 O ATOM 5 CB MET A 1 12.275 -6.269 -2.593 1.00 13.77 C ATOM 6 CG MET A 1 11.369 -5.017 -2.331 1.00 16.29 C ATOM 7 SD MET A 1 12.227 -3.882 -1.221 1.00 17.17 S ATOM 8 CE MET A 1 10.960 -2.654 -1.188 1.00 16.11 C ATOM 0 H1 MET A 1 12.593 -6.970 -5.142 1.00 9.67 H new ATOM 0 H2 MET A 1 11.192 -7.905 -5.358 1.00 9.67 H new ATOM 0 H3 MET A 1 11.062 -6.255 -4.980 1.00 9.67 H new ATOM 0 HA MET A 1 12.208 -8.338 -3.191 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.612 -6.655 -1.631 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.163 -5.942 -3.134 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.137 -4.518 -3.272 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.420 -5.326 -1.892 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.270 -1.828 -0.548 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.786 -2.284 -2.198 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.041 -3.090 -0.798 1.00 16.11 H new ATOM 20 N GLN A 2 10.125 -8.524 -1.880 1.00 9.27 N ATOM 21 CA GLN A 2 8.832 -8.890 -1.448 1.00 9.07 C ATOM 22 C GLN A 2 8.375 -8.124 -0.239 1.00 8.72 C ATOM 23 O GLN A 2 9.107 -7.844 0.730 1.00 8.22 O ATOM 24 CB GLN A 2 8.926 -10.368 -1.005 1.00 14.46 C ATOM 25 CG GLN A 2 7.574 -11.031 -0.540 1.00 17.01 C ATOM 26 CD GLN A 2 7.655 -12.577 -0.433 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.864 -13.240 0.627 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.484 -13.147 -1.643 1.00 19.49 N ATOM 0 H GLN A 2 10.908 -8.874 -1.328 1.00 9.27 H new ATOM 0 HA GLN A 2 8.134 -8.696 -2.263 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.329 -10.951 -1.833 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.643 -10.438 -0.187 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.290 -10.621 0.429 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.785 -10.763 -1.243 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.319 -12.563 -2.463 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.520 -14.162 -1.738 1.00 19.49 H new ATOM 37 N ILE A 3 7.051 -7.742 -0.209 1.00 5.87 N ATOM 38 CA ILE A 3 6.495 -7.025 0.928 1.00 5.07 C ATOM 39 C ILE A 3 5.125 -7.579 1.209 1.00 4.01 C ATOM 40 O ILE A 3 4.474 -8.213 0.369 1.00 4.61 O ATOM 41 CB ILE A 3 6.404 -5.474 0.689 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.548 -5.098 -0.455 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.832 -4.827 0.708 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.290 -3.593 -0.569 1.00 10.83 C ATOM 0 H ILE A 3 6.385 -7.929 -0.959 1.00 5.87 H new ATOM 0 HA ILE A 3 7.162 -7.168 1.778 1.00 5.07 H new ATOM 0 HB ILE A 3 5.868 -5.034 1.530 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.015 -5.447 -1.376 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.592 -5.615 -0.366 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.747 -3.753 0.541 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.300 -5.008 1.675 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.443 -5.270 -0.079 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.654 -3.397 -1.432 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.794 -3.239 0.335 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.238 -3.069 -0.690 1.00 10.83 H new ATOM 56 N PHE A 4 4.636 -7.306 2.383 1.00 4.55 N ATOM 57 CA PHE A 4 3.395 -7.813 2.969 1.00 4.68 C ATOM 58 C PHE A 4 2.503 -6.587 3.308 1.00 5.30 C ATOM 59 O PHE A 4 2.895 -5.682 3.963 1.00 5.58 O ATOM 60 CB PHE A 4 3.765 -8.583 4.307 1.00 4.83 C ATOM 61 CG PHE A 4 4.766 -9.626 4.126 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.535 -10.647 3.177 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.957 -9.729 4.906 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.453 -11.639 2.872 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.785 -10.808 4.704 1.00 10.61 C ATOM 66 CZ PHE A 4 6.598 -11.712 3.688 1.00 8.90 C ATOM 0 H PHE A 4 5.122 -6.674 3.019 1.00 4.55 H new ATOM 0 HA PHE A 4 2.872 -8.484 2.288 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.131 -7.864 5.040 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.860 -9.028 4.721 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.587 -10.655 2.659 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.203 -8.975 5.639 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.298 -12.322 2.050 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.620 -10.951 5.374 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.333 -12.484 3.514 1.00 8.90 H new ATOM 76 N VAL A 5 1.227 -6.555 2.890 1.00 4.44 N ATOM 77 CA VAL A 5 0.266 -5.540 3.291 1.00 3.87 C ATOM 78 C VAL A 5 -0.809 -6.186 4.086 1.00 4.93 C ATOM 79 O VAL A 5 -1.385 -7.234 3.660 1.00 6.84 O ATOM 80 CB VAL A 5 -0.232 -4.847 2.021 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.184 -3.759 2.452 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.883 -4.221 1.254 1.00 9.13 C ATOM 0 H VAL A 5 0.838 -7.250 2.253 1.00 4.44 H new ATOM 0 HA VAL A 5 0.703 -4.775 3.933 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.707 -5.586 1.375 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.563 -3.238 1.573 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.017 -4.200 3.000 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.661 -3.051 3.095 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.485 -3.740 0.360 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.379 -3.476 1.876 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.601 -4.988 0.964 1.00 9.13 H new ATOM 92 N LYS A 6 -1.130 -5.743 5.246 1.00 6.04 N ATOM 93 CA LYS A 6 -2.233 -6.197 6.060 1.00 6.12 C ATOM 94 C LYS A 6 -3.509 -5.374 6.057 1.00 6.57 C ATOM 95 O LYS A 6 -3.579 -4.158 6.452 1.00 5.76 O ATOM 96 CB LYS A 6 -1.807 -6.373 7.500 1.00 7.45 C ATOM 97 CG LYS A 6 -1.048 -7.667 7.800 1.00 11.12 C ATOM 98 CD LYS A 6 -0.822 -7.815 9.271 1.00 14.54 C ATOM 99 CE LYS A 6 -0.168 -9.190 9.655 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.996 -10.288 9.086 1.00 20.55 N ATOM 0 H LYS A 6 -0.599 -4.999 5.698 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.493 -7.135 5.570 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.179 -5.528 7.782 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.694 -6.336 8.132 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.612 -8.521 7.425 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.091 -7.663 7.278 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.181 -7.004 9.618 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.774 -7.714 9.792 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.850 -9.245 9.269 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.103 -9.288 10.739 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.018 -11.087 9.752 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.964 -9.945 8.925 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.585 -10.601 8.184 1.00 20.55 H new ATOM 114 N THR A 7 -4.675 -6.023 5.707 1.00 7.41 N ATOM 115 CA THR A 7 -5.976 -5.341 5.793 1.00 7.48 C ATOM 116 C THR A 7 -6.341 -4.863 7.247 1.00 8.75 C ATOM 117 O THR A 7 -5.645 -5.246 8.199 1.00 8.58 O ATOM 118 CB THR A 7 -7.172 -6.159 5.222 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.641 -7.208 6.115 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.705 -6.812 3.959 1.00 9.17 C ATOM 0 H THR A 7 -4.719 -6.987 5.376 1.00 7.41 H new ATOM 0 HA THR A 7 -5.829 -4.468 5.157 1.00 7.48 H new ATOM 0 HB THR A 7 -8.001 -5.467 5.073 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.392 -7.681 5.699 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.519 -7.396 3.529 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.392 -6.047 3.248 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.864 -7.469 4.179 1.00 9.17 H new ATOM 128 N LEU A 8 -7.441 -4.204 7.466 1.00 9.84 N ATOM 129 CA LEU A 8 -7.917 -3.856 8.742 1.00 14.15 C ATOM 130 C LEU A 8 -8.269 -5.103 9.694 1.00 17.37 C ATOM 131 O LEU A 8 -8.031 -4.957 10.897 1.00 17.01 O ATOM 132 CB LEU A 8 -9.159 -2.967 8.532 1.00 16.63 C ATOM 133 CG LEU A 8 -9.845 -2.438 9.815 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.958 -1.687 10.812 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.007 -1.437 9.476 1.00 18.59 C ATOM 0 H LEU A 8 -8.049 -3.886 6.712 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.117 -3.335 9.269 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.869 -2.112 7.921 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.893 -3.534 7.960 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.179 -3.366 10.280 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.558 -1.370 11.665 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.159 -2.344 11.155 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.525 -0.812 10.327 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.466 -1.086 10.400 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.606 -0.587 8.924 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.757 -1.943 8.868 1.00 18.59 H new ATOM 147 N THR A 9 -8.707 -6.219 9.161 1.00 18.33 N ATOM 148 CA THR A 9 -8.874 -7.437 9.928 1.00 19.24 C ATOM 149 C THR A 9 -7.603 -8.300 10.012 1.00 19.48 C ATOM 150 O THR A 9 -7.601 -9.347 10.592 1.00 23.14 O ATOM 151 CB THR A 9 -9.964 -8.378 9.364 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.716 -8.655 8.006 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.301 -7.613 9.453 1.00 19.70 C ATOM 0 H THR A 9 -8.960 -6.311 8.177 1.00 18.33 H new ATOM 0 HA THR A 9 -9.151 -7.052 10.910 1.00 19.24 H new ATOM 0 HB THR A 9 -9.979 -9.314 9.923 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.412 -9.253 7.662 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.105 -8.239 9.065 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.507 -7.361 10.493 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.237 -6.698 8.864 1.00 19.70 H new ATOM 161 N GLY A 10 -6.488 -7.840 9.392 1.00 19.43 N ATOM 162 CA GLY A 10 -5.126 -8.420 9.623 1.00 18.74 C ATOM 163 C GLY A 10 -4.656 -9.267 8.408 1.00 17.62 C ATOM 164 O GLY A 10 -3.546 -9.635 8.400 1.00 19.74 O ATOM 0 H GLY A 10 -6.498 -7.068 8.726 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.413 -7.616 9.805 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.141 -9.042 10.518 1.00 18.74 H new ATOM 168 N LYS A 11 -5.499 -9.559 7.448 1.00 13.56 N ATOM 169 CA LYS A 11 -5.194 -10.463 6.356 1.00 11.91 C ATOM 170 C LYS A 11 -4.002 -9.908 5.512 1.00 10.18 C ATOM 171 O LYS A 11 -4.083 -8.756 5.056 1.00 9.10 O ATOM 172 CB LYS A 11 -6.385 -10.714 5.431 1.00 13.43 C ATOM 173 CG LYS A 11 -6.054 -11.900 4.434 1.00 16.69 C ATOM 174 CD LYS A 11 -7.208 -12.150 3.500 1.00 17.92 C ATOM 175 CE LYS A 11 -7.306 -11.187 2.316 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.327 -11.589 1.324 1.00 21.93 N ATOM 0 H LYS A 11 -6.440 -9.168 7.399 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.929 -11.416 6.815 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.269 -10.959 6.020 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.617 -9.809 4.869 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.160 -11.659 3.859 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.835 -12.806 4.999 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.130 -13.167 3.115 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.135 -12.095 4.070 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.540 -10.189 2.686 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.335 -11.125 1.824 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.030 -11.281 0.376 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.432 -12.624 1.334 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.237 -11.146 1.563 1.00 21.93 H new ATOM 190 N THR A 12 -2.953 -10.790 5.224 1.00 9.63 N ATOM 191 CA THR A 12 -1.746 -10.381 4.576 1.00 9.85 C ATOM 192 C THR A 12 -1.818 -10.640 3.110 1.00 11.66 C ATOM 193 O THR A 12 -1.972 -11.738 2.616 1.00 12.33 O ATOM 194 CB THR A 12 -0.554 -11.260 4.993 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.431 -11.194 6.416 1.00 10.91 O ATOM 196 CG2 THR A 12 0.749 -10.614 4.504 1.00 9.63 C ATOM 0 H THR A 12 -2.978 -11.783 5.456 1.00 9.63 H new ATOM 0 HA THR A 12 -1.626 -9.330 4.840 1.00 9.85 H new ATOM 0 HB THR A 12 -0.709 -12.265 4.601 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.323 -11.749 6.705 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.595 -11.235 4.798 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.725 -10.524 3.418 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.853 -9.624 4.948 1.00 9.63 H new ATOM 204 N ILE A 13 -1.682 -9.592 2.293 1.00 10.42 N ATOM 205 CA ILE A 13 -1.380 -9.582 0.879 1.00 11.84 C ATOM 206 C ILE A 13 0.113 -9.590 0.703 1.00 10.55 C ATOM 207 O ILE A 13 0.744 -8.630 1.118 1.00 11.92 O ATOM 208 CB ILE A 13 -2.110 -8.407 0.209 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.600 -8.375 0.683 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.057 -8.491 -1.301 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.297 -7.039 0.480 1.00 16.46 C ATOM 0 H ILE A 13 -1.793 -8.643 2.650 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.747 -10.476 0.374 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.602 -7.490 0.506 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.155 -9.145 0.148 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.637 -8.633 1.741 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.585 -7.640 -1.731 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.018 -8.477 -1.630 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.529 -9.416 -1.631 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.325 -7.107 0.836 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.770 -6.265 1.038 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.296 -6.786 -0.580 1.00 16.46 H new ATOM 223 N THR A 14 0.664 -10.489 -0.092 1.00 9.39 N ATOM 224 CA THR A 14 2.121 -10.606 -0.261 1.00 9.63 C ATOM 225 C THR A 14 2.389 -10.079 -1.682 1.00 11.20 C ATOM 226 O THR A 14 1.842 -10.592 -2.667 1.00 11.63 O ATOM 227 CB THR A 14 2.631 -12.096 -0.273 1.00 10.38 C ATOM 228 OG1 THR A 14 2.430 -12.692 1.008 1.00 16.30 O ATOM 229 CG2 THR A 14 4.081 -12.100 -0.602 1.00 11.66 C ATOM 0 H THR A 14 0.127 -11.160 -0.641 1.00 9.39 H new ATOM 0 HA THR A 14 2.614 -10.081 0.557 1.00 9.63 H new ATOM 0 HB THR A 14 2.076 -12.668 -1.017 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.098 -12.348 1.637 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.449 -13.126 -0.614 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.233 -11.649 -1.582 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.626 -11.528 0.149 1.00 11.66 H new ATOM 237 N LEU A 15 3.264 -9.032 -1.874 1.00 8.29 N ATOM 238 CA LEU A 15 3.382 -8.300 -3.116 1.00 9.03 C ATOM 239 C LEU A 15 4.804 -8.264 -3.657 1.00 8.59 C ATOM 240 O LEU A 15 5.665 -8.123 -2.803 1.00 7.79 O ATOM 241 CB LEU A 15 2.841 -6.872 -3.008 1.00 11.08 C ATOM 242 CG LEU A 15 1.330 -6.734 -2.654 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.020 -5.195 -2.509 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.453 -7.249 -3.793 1.00 15.27 C ATOM 0 H LEU A 15 3.895 -8.698 -1.146 1.00 8.29 H new ATOM 0 HA LEU A 15 2.766 -8.855 -3.823 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.420 -6.343 -2.251 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.018 -6.366 -3.957 1.00 11.08 H new ATOM 0 HG LEU A 15 1.125 -7.301 -1.746 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.032 -5.058 -2.261 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.638 -4.772 -1.717 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.240 -4.689 -3.449 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.597 -7.142 -3.521 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.655 -6.673 -4.696 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.675 -8.300 -3.976 1.00 15.27 H new ATOM 256 N GLU A 16 5.044 -8.267 -4.990 1.00 11.04 N ATOM 257 CA GLU A 16 6.379 -8.220 -5.618 1.00 11.50 C ATOM 258 C GLU A 16 6.496 -6.815 -6.168 1.00 10.13 C ATOM 259 O GLU A 16 5.847 -6.569 -7.166 1.00 9.83 O ATOM 260 CB GLU A 16 6.448 -9.351 -6.601 1.00 17.22 C ATOM 261 CG GLU A 16 7.820 -9.293 -7.328 1.00 23.33 C ATOM 262 CD GLU A 16 8.920 -9.434 -6.331 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.756 -10.329 -5.470 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.897 -8.655 -6.308 1.00 28.90 O ATOM 0 H GLU A 16 4.289 -8.303 -5.675 1.00 11.04 H new ATOM 0 HA GLU A 16 7.238 -8.377 -4.966 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.332 -10.306 -6.088 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.634 -9.276 -7.322 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.884 -10.089 -8.070 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.920 -8.349 -7.864 1.00 23.33 H new ATOM 271 N VAL A 17 7.468 -6.022 -5.692 1.00 8.99 N ATOM 272 CA VAL A 17 7.558 -4.568 -5.992 1.00 8.85 C ATOM 273 C VAL A 17 9.048 -4.373 -6.209 1.00 8.04 C ATOM 274 O VAL A 17 9.881 -5.137 -5.673 1.00 8.99 O ATOM 275 CB VAL A 17 7.152 -3.662 -4.849 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.616 -3.465 -4.814 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.678 -4.220 -3.512 1.00 10.54 C ATOM 0 H VAL A 17 8.217 -6.361 -5.088 1.00 8.99 H new ATOM 0 HA VAL A 17 6.895 -4.313 -6.819 1.00 8.85 H new ATOM 0 HB VAL A 17 7.602 -2.682 -5.008 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.352 -2.810 -3.984 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.285 -3.015 -5.750 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.128 -4.431 -4.684 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.379 -3.559 -2.699 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.262 -5.213 -3.344 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.766 -4.283 -3.547 1.00 10.54 H new ATOM 287 N GLU A 18 9.417 -3.282 -6.943 1.00 7.29 N ATOM 288 CA GLU A 18 10.795 -2.733 -6.961 1.00 7.08 C ATOM 289 C GLU A 18 10.828 -1.603 -5.974 1.00 6.45 C ATOM 290 O GLU A 18 9.785 -1.131 -5.577 1.00 5.28 O ATOM 291 CB GLU A 18 11.129 -2.272 -8.276 1.00 10.28 C ATOM 292 CG GLU A 18 10.952 -3.399 -9.344 1.00 12.65 C ATOM 293 CD GLU A 18 11.234 -2.900 -10.761 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.586 -1.935 -11.210 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.114 -3.493 -11.465 1.00 14.33 O ATOM 0 H GLU A 18 8.766 -2.765 -7.534 1.00 7.29 H new ATOM 0 HA GLU A 18 11.525 -3.496 -6.692 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.498 -1.422 -8.535 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.160 -1.918 -8.287 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.623 -4.226 -9.112 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.935 -3.789 -9.293 1.00 12.65 H new ATOM 302 N PRO A 19 11.963 -1.092 -5.528 1.00 7.24 N ATOM 303 CA PRO A 19 11.997 0.101 -4.685 1.00 7.07 C ATOM 304 C PRO A 19 11.625 1.427 -5.289 1.00 6.65 C ATOM 305 O PRO A 19 11.438 2.315 -4.526 1.00 6.37 O ATOM 306 CB PRO A 19 13.352 0.101 -4.094 1.00 7.61 C ATOM 307 CG PRO A 19 13.807 -1.372 -4.088 1.00 8.16 C ATOM 308 CD PRO A 19 13.188 -1.916 -5.333 1.00 7.49 C ATOM 0 HA PRO A 19 11.187 0.019 -3.960 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.034 0.719 -4.679 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.338 0.510 -3.084 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.893 -1.460 -4.105 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.459 -1.899 -3.200 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.864 -1.830 -6.183 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.943 -2.973 -5.226 1.00 7.49 H new ATOM 316 N SER A 20 11.453 1.448 -6.635 1.00 6.80 N ATOM 317 CA SER A 20 11.185 2.530 -7.567 1.00 6.28 C ATOM 318 C SER A 20 9.745 2.547 -8.000 1.00 8.45 C ATOM 319 O SER A 20 9.226 3.448 -8.687 1.00 7.26 O ATOM 320 CB SER A 20 12.186 2.338 -8.786 1.00 8.57 C ATOM 321 OG SER A 20 12.097 1.058 -9.400 1.00 11.13 O ATOM 0 H SER A 20 11.512 0.568 -7.147 1.00 6.80 H new ATOM 0 HA SER A 20 11.348 3.500 -7.097 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.986 3.105 -9.534 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.206 2.493 -8.435 1.00 8.57 H new ATOM 0 HG SER A 20 12.736 1.006 -10.141 1.00 11.13 H new ATOM 327 N ASP A 21 8.946 1.544 -7.482 1.00 7.50 N ATOM 328 CA ASP A 21 7.526 1.515 -7.644 1.00 7.70 C ATOM 329 C ASP A 21 6.841 2.576 -6.779 1.00 7.08 C ATOM 330 O ASP A 21 7.217 2.861 -5.663 1.00 8.11 O ATOM 331 CB ASP A 21 6.936 0.115 -7.346 1.00 11.00 C ATOM 332 CG ASP A 21 7.309 -0.811 -8.446 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.603 -0.359 -9.579 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.279 -2.054 -8.233 1.00 14.36 O ATOM 0 H ASP A 21 9.314 0.756 -6.949 1.00 7.50 H new ATOM 0 HA ASP A 21 7.328 1.744 -8.691 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.315 -0.259 -6.395 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.851 0.175 -7.256 1.00 11.00 H new ATOM 339 N THR A 22 5.755 3.185 -7.319 1.00 5.37 N ATOM 340 CA THR A 22 5.008 4.195 -6.539 1.00 6.01 C ATOM 341 C THR A 22 3.893 3.496 -5.794 1.00 8.01 C ATOM 342 O THR A 22 3.477 2.416 -6.060 1.00 8.11 O ATOM 343 CB THR A 22 4.409 5.328 -7.398 1.00 8.92 C ATOM 344 OG1 THR A 22 3.764 4.835 -8.533 1.00 10.22 O ATOM 345 CG2 THR A 22 5.585 6.208 -7.974 1.00 9.65 C ATOM 0 H THR A 22 5.391 3.002 -8.254 1.00 5.37 H new ATOM 0 HA THR A 22 5.719 4.666 -5.861 1.00 6.01 H new ATOM 0 HB THR A 22 3.717 5.874 -6.757 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.396 5.582 -9.051 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.173 7.012 -8.583 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.158 6.634 -7.150 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.238 5.587 -8.587 1.00 9.65 H new ATOM 353 N ILE A 23 3.421 4.144 -4.709 1.00 8.32 N ATOM 354 CA ILE A 23 2.276 3.783 -3.812 1.00 9.92 C ATOM 355 C ILE A 23 1.016 3.561 -4.582 1.00 10.01 C ATOM 356 O ILE A 23 0.286 2.643 -4.203 1.00 8.71 O ATOM 357 CB ILE A 23 2.184 4.734 -2.627 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.363 4.545 -1.629 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.749 4.775 -1.948 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.312 3.250 -0.847 1.00 12.30 C ATOM 0 H ILE A 23 3.862 5.011 -4.401 1.00 8.32 H new ATOM 0 HA ILE A 23 2.466 2.811 -3.357 1.00 9.92 H new ATOM 0 HB ILE A 23 2.303 5.739 -3.032 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.302 4.586 -2.181 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.368 5.380 -0.928 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.762 5.474 -1.112 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.009 5.098 -2.680 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.490 3.780 -1.585 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.169 3.197 -0.175 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.391 3.213 -0.265 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.339 2.407 -1.537 1.00 12.30 H new ATOM 372 N GLU A 24 0.688 4.359 -5.591 1.00 9.54 N ATOM 373 CA GLU A 24 -0.308 4.020 -6.585 1.00 11.81 C ATOM 374 C GLU A 24 -0.128 2.711 -7.335 1.00 11.14 C ATOM 375 O GLU A 24 -1.076 1.971 -7.460 1.00 10.62 O ATOM 376 CB GLU A 24 -0.165 5.137 -7.631 1.00 19.24 C ATOM 377 CG GLU A 24 -1.447 5.155 -8.615 1.00 27.76 C ATOM 378 CD GLU A 24 -1.332 6.311 -9.542 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.340 6.364 -10.316 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.251 7.206 -9.563 1.00 36.51 O ATOM 0 H GLU A 24 1.117 5.273 -5.739 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.262 3.915 -6.068 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.068 6.101 -7.132 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.745 4.986 -8.212 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.501 4.224 -9.180 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.366 5.229 -8.034 1.00 27.76 H new ATOM 387 N ASN A 25 1.055 2.427 -7.822 1.00 9.43 N ATOM 388 CA ASN A 25 1.443 1.121 -8.362 1.00 10.96 C ATOM 389 C ASN A 25 1.271 -0.069 -7.334 1.00 9.68 C ATOM 390 O ASN A 25 0.779 -1.122 -7.730 1.00 9.33 O ATOM 391 CB ASN A 25 2.922 1.164 -8.967 1.00 16.78 C ATOM 392 CG ASN A 25 3.149 0.019 -9.913 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.912 -0.911 -9.637 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.429 -0.004 -11.049 1.00 24.70 N ATOM 0 H ASN A 25 1.809 3.113 -7.860 1.00 9.43 H new ATOM 0 HA ASN A 25 0.745 0.911 -9.172 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.078 2.108 -9.489 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.651 1.122 -8.158 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.511 -0.794 -11.689 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.801 0.768 -11.270 1.00 24.70 H new ATOM 401 N VAL A 26 1.537 0.109 -6.027 1.00 6.52 N ATOM 402 CA VAL A 26 1.118 -0.762 -4.900 1.00 5.53 C ATOM 403 C VAL A 26 -0.379 -0.923 -4.871 1.00 4.42 C ATOM 404 O VAL A 26 -0.887 -2.056 -4.843 1.00 3.40 O ATOM 405 CB VAL A 26 1.603 -0.333 -3.581 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.194 -1.288 -2.415 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.148 -0.315 -3.655 1.00 8.12 C ATOM 0 H VAL A 26 2.081 0.909 -5.705 1.00 6.52 H new ATOM 0 HA VAL A 26 1.593 -1.723 -5.097 1.00 5.53 H new ATOM 0 HB VAL A 26 1.160 0.639 -3.364 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.589 -0.904 -1.475 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.107 -1.345 -2.356 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.600 -2.283 -2.600 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.555 -0.001 -2.694 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.512 -1.314 -3.894 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.467 0.383 -4.429 1.00 8.12 H new ATOM 417 N LYS A 27 -1.099 0.191 -4.827 1.00 2.64 N ATOM 418 CA LYS A 27 -2.550 0.233 -4.817 1.00 4.14 C ATOM 419 C LYS A 27 -3.132 -0.568 -5.998 1.00 5.58 C ATOM 420 O LYS A 27 -4.098 -1.323 -5.946 1.00 4.11 O ATOM 421 CB LYS A 27 -3.145 1.642 -4.639 1.00 3.97 C ATOM 422 CG LYS A 27 -2.782 2.218 -3.277 1.00 7.45 C ATOM 423 CD LYS A 27 -3.308 3.594 -3.147 1.00 9.02 C ATOM 424 CE LYS A 27 -2.974 4.213 -1.776 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.487 5.602 -1.758 1.00 15.47 N ATOM 0 H LYS A 27 -0.673 1.117 -4.796 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.875 -0.273 -3.908 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.775 2.299 -5.426 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.229 1.599 -4.743 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.191 1.588 -2.487 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.699 2.222 -3.153 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.891 4.218 -3.938 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.389 3.583 -3.286 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.428 3.630 -0.975 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.897 4.203 -1.607 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.879 6.189 -1.152 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.486 5.985 -2.725 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.458 5.609 -1.384 1.00 15.47 H new ATOM 439 N ALA A 28 -2.363 -0.464 -7.147 1.00 6.61 N ATOM 440 CA ALA A 28 -2.708 -1.088 -8.416 1.00 7.74 C ATOM 441 C ALA A 28 -2.527 -2.597 -8.379 1.00 9.17 C ATOM 442 O ALA A 28 -3.341 -3.386 -8.871 1.00 11.45 O ATOM 443 CB ALA A 28 -1.883 -0.716 -9.651 1.00 7.68 C ATOM 0 H ALA A 28 -1.491 0.064 -7.181 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.729 -0.722 -8.518 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.259 -1.260 -10.517 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.963 0.356 -9.833 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.838 -0.978 -9.483 1.00 7.68 H new ATOM 449 N LYS A 29 -1.467 -3.150 -7.763 1.00 8.96 N ATOM 450 CA LYS A 29 -1.250 -4.537 -7.542 1.00 7.90 C ATOM 451 C LYS A 29 -2.313 -5.166 -6.594 1.00 6.92 C ATOM 452 O LYS A 29 -2.806 -6.263 -6.708 1.00 6.87 O ATOM 453 CB LYS A 29 0.147 -4.757 -6.969 1.00 10.28 C ATOM 454 CG LYS A 29 1.296 -4.454 -7.974 1.00 14.94 C ATOM 455 CD LYS A 29 2.628 -4.588 -7.281 1.00 19.69 C ATOM 456 CE LYS A 29 3.798 -4.026 -8.097 1.00 22.63 C ATOM 457 NZ LYS A 29 4.235 -4.958 -9.169 1.00 24.98 N ATOM 0 H LYS A 29 -0.707 -2.578 -7.394 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.343 -5.035 -8.507 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.272 -4.126 -6.089 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.233 -5.791 -6.635 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.244 -5.142 -8.818 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.184 -3.447 -8.376 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.583 -4.073 -6.321 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.815 -5.641 -7.069 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.505 -3.075 -8.542 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.637 -3.821 -7.432 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.740 -4.426 -9.907 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.868 -5.678 -8.766 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.403 -5.423 -9.585 1.00 24.98 H new ATOM 471 N ILE A 30 -2.689 -4.373 -5.583 1.00 4.57 N ATOM 472 CA ILE A 30 -3.753 -4.666 -4.653 1.00 5.58 C ATOM 473 C ILE A 30 -5.146 -4.607 -5.361 1.00 7.26 C ATOM 474 O ILE A 30 -5.962 -5.417 -5.012 1.00 9.46 O ATOM 475 CB ILE A 30 -3.789 -3.833 -3.421 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.504 -4.060 -2.618 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.042 -4.072 -2.539 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.188 -2.948 -1.562 1.00 2.00 C ATOM 0 H ILE A 30 -2.235 -3.479 -5.395 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.529 -5.677 -4.313 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.855 -2.793 -3.740 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.577 -5.019 -2.105 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.666 -4.132 -3.312 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.996 -3.429 -1.660 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.940 -3.840 -3.112 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.072 -5.115 -2.224 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.262 -3.192 -1.042 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.079 -1.988 -2.066 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.003 -2.889 -0.841 1.00 2.00 H new ATOM 490 N GLN A 31 -5.303 -3.754 -6.423 1.00 7.06 N ATOM 491 CA GLN A 31 -6.493 -3.894 -7.268 1.00 8.67 C ATOM 492 C GLN A 31 -6.622 -5.259 -7.891 1.00 10.90 C ATOM 493 O GLN A 31 -7.649 -5.918 -7.897 1.00 9.63 O ATOM 494 CB GLN A 31 -6.657 -2.752 -8.272 1.00 9.12 C ATOM 495 CG GLN A 31 -8.036 -2.691 -9.004 1.00 10.76 C ATOM 496 CD GLN A 31 -8.258 -1.550 -9.950 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.164 -0.731 -9.796 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.581 -1.640 -11.117 1.00 14.76 N ATOM 0 H GLN A 31 -4.654 -3.013 -6.688 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.342 -3.806 -6.590 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.501 -1.808 -7.750 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.871 -2.836 -9.022 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.166 -3.620 -9.559 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.820 -2.660 -8.247 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.834 -2.326 -11.222 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.817 -1.021 -11.893 1.00 14.76 H new ATOM 507 N ASP A 32 -5.443 -5.756 -8.404 1.00 10.93 N ATOM 508 CA ASP A 32 -5.400 -7.092 -8.987 1.00 14.01 C ATOM 509 C ASP A 32 -5.697 -8.238 -8.026 1.00 14.04 C ATOM 510 O ASP A 32 -6.353 -9.258 -8.399 1.00 13.39 O ATOM 511 CB ASP A 32 -4.097 -7.415 -9.745 1.00 18.01 C ATOM 512 CG ASP A 32 -3.811 -6.563 -10.982 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.707 -5.910 -11.538 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.623 -6.553 -11.400 1.00 26.29 O ATOM 0 H ASP A 32 -4.556 -5.252 -8.414 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.222 -7.032 -9.700 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.262 -7.307 -9.053 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.127 -8.462 -10.048 1.00 18.01 H new ATOM 519 N LYS A 33 -5.191 -8.118 -6.761 1.00 14.22 N ATOM 520 CA LYS A 33 -5.311 -9.072 -5.709 1.00 14.00 C ATOM 521 C LYS A 33 -6.789 -9.127 -5.199 1.00 12.37 C ATOM 522 O LYS A 33 -7.441 -10.175 -5.106 1.00 12.17 O ATOM 523 CB LYS A 33 -4.456 -8.831 -4.483 1.00 18.62 C ATOM 524 CG LYS A 33 -3.057 -9.294 -4.768 1.00 24.00 C ATOM 525 CD LYS A 33 -2.868 -10.759 -4.853 1.00 27.61 C ATOM 526 CE LYS A 33 -1.383 -11.184 -5.050 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.282 -12.605 -4.980 1.00 30.06 N ATOM 0 H LYS A 33 -4.666 -7.292 -6.473 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.966 -9.996 -6.172 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.457 -7.772 -4.225 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.864 -9.369 -3.627 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.732 -8.850 -5.709 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.400 -8.907 -3.989 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.252 -11.220 -3.943 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.461 -11.146 -5.681 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.017 -10.830 -6.014 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.758 -10.726 -4.284 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.290 -12.889 -5.112 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.615 -12.931 -4.051 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.866 -13.032 -5.727 1.00 30.06 H new ATOM 541 N GLU A 34 -7.285 -7.959 -4.746 1.00 10.11 N ATOM 542 CA GLU A 34 -8.534 -7.854 -4.000 1.00 10.07 C ATOM 543 C GLU A 34 -9.648 -7.109 -4.726 1.00 9.32 C ATOM 544 O GLU A 34 -10.711 -6.905 -4.180 1.00 11.61 O ATOM 545 CB GLU A 34 -8.227 -7.206 -2.650 1.00 14.77 C ATOM 546 CG GLU A 34 -7.326 -8.020 -1.678 1.00 18.75 C ATOM 547 CD GLU A 34 -8.064 -9.125 -0.896 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.849 -8.842 0.058 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.804 -10.365 -1.228 1.00 25.19 O ATOM 0 H GLU A 34 -6.821 -7.063 -4.893 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.926 -8.863 -3.874 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.748 -6.244 -2.834 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.172 -7.000 -2.148 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.516 -8.475 -2.248 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.868 -7.333 -0.966 1.00 18.75 H new ATOM 556 N GLY A 35 -9.451 -6.575 -5.922 1.00 7.22 N ATOM 557 CA GLY A 35 -10.540 -5.903 -6.664 1.00 6.29 C ATOM 558 C GLY A 35 -10.880 -4.509 -6.237 1.00 6.93 C ATOM 559 O GLY A 35 -11.995 -4.050 -6.484 1.00 7.41 O ATOM 0 H GLY A 35 -8.555 -6.587 -6.409 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.269 -5.880 -7.720 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.438 -6.514 -6.579 1.00 6.29 H new ATOM 563 N ILE A 36 -9.999 -3.842 -5.510 1.00 5.86 N ATOM 564 CA ILE A 36 -10.247 -2.590 -4.813 1.00 6.07 C ATOM 565 C ILE A 36 -9.670 -1.437 -5.564 1.00 6.36 C ATOM 566 O ILE A 36 -8.447 -1.432 -5.855 1.00 6.18 O ATOM 567 CB ILE A 36 -9.671 -2.435 -3.353 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.008 -3.714 -2.498 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.297 -1.225 -2.641 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.049 -3.832 -1.354 1.00 9.49 C ATOM 0 H ILE A 36 -9.043 -4.176 -5.383 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.335 -2.602 -4.746 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.593 -2.300 -3.441 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.029 -3.652 -2.122 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.952 -4.605 -3.124 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.883 -1.140 -1.636 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.075 -0.318 -3.203 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.377 -1.358 -2.579 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.289 -4.719 -0.768 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.032 -3.915 -1.738 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.126 -2.948 -0.722 1.00 9.49 H new ATOM 582 N PRO A 37 -10.445 -0.390 -5.959 1.00 8.65 N ATOM 583 CA PRO A 37 -9.888 0.764 -6.609 1.00 9.18 C ATOM 584 C PRO A 37 -8.811 1.460 -5.827 1.00 9.85 C ATOM 585 O PRO A 37 -9.072 1.690 -4.613 1.00 8.51 O ATOM 586 CB PRO A 37 -11.140 1.642 -6.905 1.00 11.42 C ATOM 587 CG PRO A 37 -12.282 0.644 -7.171 1.00 9.27 C ATOM 588 CD PRO A 37 -11.920 -0.481 -6.155 1.00 8.33 C ATOM 0 HA PRO A 37 -9.339 0.505 -7.515 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.374 2.291 -6.061 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.973 2.288 -7.767 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.264 1.077 -6.978 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.288 0.286 -8.201 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.449 -0.342 -5.212 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.204 -1.461 -6.539 1.00 8.33 H new ATOM 596 N PRO A 38 -7.578 1.838 -6.367 1.00 8.71 N ATOM 597 CA PRO A 38 -6.611 2.730 -5.748 1.00 9.08 C ATOM 598 C PRO A 38 -7.138 3.971 -5.070 1.00 9.28 C ATOM 599 O PRO A 38 -6.634 4.369 -4.013 1.00 6.50 O ATOM 600 CB PRO A 38 -5.689 3.166 -6.956 1.00 10.31 C ATOM 601 CG PRO A 38 -5.743 1.969 -7.891 1.00 10.81 C ATOM 602 CD PRO A 38 -7.209 1.394 -7.698 1.00 12.00 C ATOM 0 HA PRO A 38 -6.134 2.193 -4.928 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.060 4.070 -7.439 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.670 3.375 -6.629 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.563 2.262 -8.925 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.987 1.227 -7.634 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.894 1.780 -8.453 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.227 0.307 -7.777 1.00 12.00 H new ATOM 610 N ASP A 39 -8.232 4.617 -5.637 1.00 11.20 N ATOM 611 CA ASP A 39 -8.731 5.827 -4.982 1.00 14.96 C ATOM 612 C ASP A 39 -9.511 5.494 -3.724 1.00 13.99 C ATOM 613 O ASP A 39 -9.860 6.365 -2.904 1.00 13.75 O ATOM 614 CB ASP A 39 -9.652 6.650 -5.861 1.00 24.16 C ATOM 615 CG ASP A 39 -8.830 7.240 -6.924 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.916 8.109 -6.760 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.055 6.784 -8.090 1.00 34.22 O ATOM 0 H ASP A 39 -8.728 4.324 -6.479 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.835 6.405 -4.755 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.438 6.025 -6.285 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.144 7.429 -5.279 1.00 24.16 H new ATOM 622 N GLN A 40 -9.892 4.223 -3.554 1.00 11.60 N ATOM 623 CA GLN A 40 -10.528 3.814 -2.293 1.00 10.76 C ATOM 624 C GLN A 40 -9.500 3.466 -1.260 1.00 8.01 C ATOM 625 O GLN A 40 -9.837 3.247 -0.118 1.00 8.96 O ATOM 626 CB GLN A 40 -11.429 2.558 -2.590 1.00 11.14 C ATOM 627 CG GLN A 40 -12.469 2.326 -1.492 1.00 14.85 C ATOM 628 CD GLN A 40 -13.232 0.963 -1.782 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.226 0.051 -0.967 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.983 0.827 -2.891 1.00 18.16 N ATOM 0 H GLN A 40 -9.778 3.482 -4.245 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.126 4.637 -1.902 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.935 2.693 -3.546 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.799 1.674 -2.685 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.984 2.286 -0.517 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.177 3.155 -1.462 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.005 1.573 -3.586 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.530 -0.022 -3.036 1.00 18.16 H new ATOM 639 N GLN A 41 -8.217 3.327 -1.553 1.00 6.52 N ATOM 640 CA GLN A 41 -7.317 2.699 -0.634 1.00 3.87 C ATOM 641 C GLN A 41 -6.328 3.685 0.047 1.00 4.79 C ATOM 642 O GLN A 41 -5.934 4.634 -0.583 1.00 6.34 O ATOM 643 CB GLN A 41 -6.398 1.824 -1.439 1.00 4.20 C ATOM 644 CG GLN A 41 -7.005 0.591 -2.017 1.00 3.20 C ATOM 645 CD GLN A 41 -5.984 -0.202 -2.852 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.820 -0.269 -2.363 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.269 -0.705 -4.036 1.00 7.13 N ATOM 0 H GLN A 41 -7.788 3.644 -2.422 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.941 2.204 0.111 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.986 2.418 -2.255 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.562 1.530 -0.805 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.387 -0.039 -1.214 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.856 0.862 -2.642 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.218 -0.636 -4.405 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.541 -1.164 -4.584 1.00 7.13 H new ATOM 656 N ARG A 42 -6.032 3.495 1.333 1.00 5.73 N ATOM 657 CA ARG A 42 -5.066 4.295 2.065 1.00 6.97 C ATOM 658 C ARG A 42 -4.075 3.368 2.818 1.00 7.15 C ATOM 659 O ARG A 42 -4.431 2.551 3.658 1.00 7.33 O ATOM 660 CB ARG A 42 -5.646 5.351 2.970 1.00 13.23 C ATOM 661 CG ARG A 42 -6.363 6.418 2.192 1.00 21.27 C ATOM 662 CD ARG A 42 -6.713 7.630 2.977 1.00 26.14 C ATOM 663 NE ARG A 42 -7.615 8.519 2.239 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.624 9.111 2.918 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.257 8.557 3.949 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.164 10.259 2.399 1.00 36.39 N ATOM 0 H ARG A 42 -6.467 2.767 1.899 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.533 4.875 1.311 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.337 4.887 3.674 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.848 5.804 3.559 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.739 6.715 1.349 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.277 5.994 1.777 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.184 7.332 3.914 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.802 8.170 3.235 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.485 8.687 1.241 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.988 7.628 4.273 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.011 9.062 4.416 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.804 10.642 1.525 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.926 10.730 2.887 1.00 36.39 H new ATOM 680 N LEU A 43 -2.735 3.411 2.520 1.00 4.65 N ATOM 681 CA LEU A 43 -1.792 2.588 3.138 1.00 3.51 C ATOM 682 C LEU A 43 -1.182 3.316 4.212 1.00 5.56 C ATOM 683 O LEU A 43 -1.057 4.529 4.189 1.00 4.19 O ATOM 684 CB LEU A 43 -0.632 2.102 2.191 1.00 3.74 C ATOM 685 CG LEU A 43 -1.088 1.316 0.974 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.050 1.038 0.024 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.718 0.024 1.488 1.00 6.41 C ATOM 0 H LEU A 43 -2.336 4.046 1.828 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.337 1.704 3.469 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.069 2.972 1.854 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.054 1.483 2.769 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.812 1.895 0.401 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.320 0.474 -0.832 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.476 1.981 -0.319 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.818 0.458 0.536 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.061 -0.574 0.644 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.979 -0.540 2.056 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.565 0.263 2.131 1.00 6.41 H new ATOM 699 N ILE A 44 -0.967 2.546 5.309 1.00 4.58 N ATOM 700 CA ILE A 44 -0.375 3.032 6.530 1.00 5.55 C ATOM 701 C ILE A 44 0.912 2.304 6.817 1.00 5.46 C ATOM 702 O ILE A 44 0.974 1.083 6.849 1.00 6.04 O ATOM 703 CB ILE A 44 -1.291 2.972 7.753 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.513 3.971 7.521 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.561 3.131 9.115 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.565 3.953 8.617 1.00 13.90 C ATOM 0 H ILE A 44 -1.213 1.557 5.346 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.184 4.091 6.354 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.690 1.962 7.843 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.123 4.985 7.427 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.991 3.724 6.573 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.287 3.076 9.926 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.172 2.333 9.230 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.055 4.096 9.146 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.356 4.663 8.374 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.988 2.952 8.699 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.107 4.232 9.566 1.00 13.90 H new ATOM 718 N PHE A 45 2.028 3.032 7.058 1.00 6.75 N ATOM 719 CA PHE A 45 3.302 2.349 7.349 1.00 4.70 C ATOM 720 C PHE A 45 3.889 2.960 8.639 1.00 6.34 C ATOM 721 O PHE A 45 4.246 4.119 8.766 1.00 5.45 O ATOM 722 CB PHE A 45 4.335 2.528 6.230 1.00 5.51 C ATOM 723 CG PHE A 45 5.589 1.727 6.450 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.640 0.379 6.348 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.820 2.462 6.461 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.862 -0.326 6.497 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.040 1.807 6.530 1.00 6.64 C ATOM 728 CZ PHE A 45 8.058 0.398 6.551 1.00 6.84 C ATOM 0 H PHE A 45 2.071 4.051 7.057 1.00 6.75 H new ATOM 0 HA PHE A 45 3.095 1.284 7.449 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.887 2.236 5.280 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.595 3.583 6.149 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.732 -0.171 6.149 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.797 3.541 6.415 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.869 -1.404 6.568 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.962 2.368 6.567 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.001 -0.126 6.609 1.00 6.84 H new ATOM 738 N ALA A 46 3.985 2.128 9.740 1.00 6.53 N ATOM 739 CA ALA A 46 4.396 2.564 11.092 1.00 7.15 C ATOM 740 C ALA A 46 3.889 3.957 11.532 1.00 9.00 C ATOM 741 O ALA A 46 4.718 4.830 11.825 1.00 11.15 O ATOM 742 CB ALA A 46 5.931 2.362 11.246 1.00 8.99 C ATOM 0 H ALA A 46 3.773 1.131 9.691 1.00 6.53 H new ATOM 0 HA ALA A 46 3.883 1.922 11.808 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.242 2.681 12.241 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.175 1.308 11.110 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.453 2.955 10.495 1.00 8.99 H new ATOM 748 N GLY A 47 2.570 4.201 11.614 1.00 9.35 N ATOM 749 CA GLY A 47 1.794 5.316 12.070 1.00 11.68 C ATOM 750 C GLY A 47 1.700 6.495 11.108 1.00 11.14 C ATOM 751 O GLY A 47 0.868 7.401 11.327 1.00 13.93 O ATOM 0 H GLY A 47 1.933 3.470 11.297 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.784 4.967 12.288 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.218 5.670 13.009 1.00 11.68 H new ATOM 755 N LYS A 48 2.336 6.422 9.964 1.00 10.47 N ATOM 756 CA LYS A 48 2.254 7.396 8.965 1.00 8.82 C ATOM 757 C LYS A 48 1.483 6.959 7.802 1.00 7.68 C ATOM 758 O LYS A 48 1.671 5.827 7.349 1.00 6.47 O ATOM 759 CB LYS A 48 3.621 7.887 8.499 1.00 9.74 C ATOM 760 CG LYS A 48 3.616 9.098 7.538 1.00 14.14 C ATOM 761 CD LYS A 48 4.852 9.993 7.560 1.00 16.32 C ATOM 762 CE LYS A 48 4.811 11.097 6.485 1.00 20.04 C ATOM 763 NZ LYS A 48 6.022 11.976 6.545 1.00 23.92 N ATOM 0 H LYS A 48 2.943 5.640 9.718 1.00 10.47 H new ATOM 0 HA LYS A 48 1.728 8.225 9.440 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.210 8.149 9.378 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.133 7.060 8.007 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.483 8.726 6.522 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.746 9.713 7.769 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.944 10.454 8.544 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.741 9.380 7.411 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.742 10.641 5.498 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.915 11.703 6.620 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.958 12.706 5.807 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.075 12.431 7.479 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.876 11.402 6.391 1.00 23.92 H new ATOM 777 N GLN A 49 0.553 7.767 7.335 1.00 8.89 N ATOM 778 CA GLN A 49 -0.279 7.442 6.195 1.00 7.18 C ATOM 779 C GLN A 49 0.264 8.041 4.919 1.00 8.23 C ATOM 780 O GLN A 49 0.764 9.183 4.883 1.00 9.70 O ATOM 781 CB GLN A 49 -1.635 8.040 6.517 1.00 11.67 C ATOM 782 CG GLN A 49 -2.786 7.566 5.472 1.00 15.82 C ATOM 783 CD GLN A 49 -4.180 8.107 5.763 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.031 7.345 6.230 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.525 9.347 5.420 1.00 20.67 N ATOM 0 H GLN A 49 0.351 8.680 7.742 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.321 6.365 6.031 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.925 7.752 7.528 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.562 9.127 6.504 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.494 7.875 4.468 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.828 6.477 5.470 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.827 9.982 5.033 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.487 9.661 5.544 1.00 20.67 H new ATOM 794 N LEU A 50 0.145 7.314 3.796 1.00 6.51 N ATOM 795 CA LEU A 50 1.107 7.454 2.710 1.00 7.41 C ATOM 796 C LEU A 50 0.486 8.096 1.481 1.00 8.27 C ATOM 797 O LEU A 50 -0.746 8.059 1.373 1.00 8.34 O ATOM 798 CB LEU A 50 1.641 6.035 2.294 1.00 7.13 C ATOM 799 CG LEU A 50 2.299 5.245 3.383 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.043 3.961 2.732 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.193 6.014 4.320 1.00 9.11 C ATOM 0 H LEU A 50 -0.598 6.636 3.625 1.00 6.51 H new ATOM 0 HA LEU A 50 1.913 8.091 3.073 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.807 5.454 1.902 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.354 6.160 1.479 1.00 7.13 H new ATOM 0 HG LEU A 50 1.496 4.923 4.046 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.524 3.381 3.520 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.311 3.338 2.219 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.795 4.299 2.019 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.611 5.335 5.064 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.003 6.475 3.754 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.614 6.789 4.821 1.00 9.11 H new ATOM 813 N GLU A 51 1.202 8.666 0.552 1.00 9.43 N ATOM 814 CA GLU A 51 0.823 9.451 -0.599 1.00 11.90 C ATOM 815 C GLU A 51 1.124 8.637 -1.861 1.00 11.49 C ATOM 816 O GLU A 51 2.042 7.839 -1.930 1.00 9.88 O ATOM 817 CB GLU A 51 1.663 10.759 -0.599 1.00 16.56 C ATOM 818 CG GLU A 51 1.306 11.637 0.621 1.00 26.06 C ATOM 819 CD GLU A 51 -0.244 11.743 0.838 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.871 12.133 -0.197 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.740 11.650 1.981 1.00 33.44 O ATOM 0 H GLU A 51 2.218 8.578 0.589 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.238 9.699 -0.571 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.725 10.515 -0.579 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.480 11.314 -1.519 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.769 11.220 1.515 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.721 12.635 0.483 1.00 26.06 H new ATOM 828 N ASP A 52 0.167 8.745 -2.845 1.00 12.71 N ATOM 829 CA ASP A 52 0.134 7.917 -4.022 1.00 16.56 C ATOM 830 C ASP A 52 1.379 8.087 -4.906 1.00 15.83 C ATOM 831 O ASP A 52 1.907 7.127 -5.414 1.00 17.21 O ATOM 832 CB ASP A 52 -1.057 8.467 -4.835 1.00 21.05 C ATOM 833 CG ASP A 52 -2.404 8.165 -4.169 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.679 6.990 -3.886 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.194 9.068 -3.873 1.00 28.37 O ATOM 0 H ASP A 52 -0.592 9.426 -2.807 1.00 12.71 H new ATOM 0 HA ASP A 52 0.072 6.867 -3.735 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.946 9.545 -4.954 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.043 8.033 -5.835 1.00 21.05 H new ATOM 840 N GLY A 53 1.906 9.319 -5.135 1.00 15.00 N ATOM 841 CA GLY A 53 2.848 9.592 -6.195 1.00 11.77 C ATOM 842 C GLY A 53 4.281 9.294 -5.722 1.00 11.10 C ATOM 843 O GLY A 53 5.264 9.557 -6.405 1.00 11.25 O ATOM 0 H GLY A 53 1.673 10.138 -4.574 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.611 8.983 -7.068 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.768 10.635 -6.503 1.00 11.77 H new ATOM 847 N ARG A 54 4.448 8.749 -4.543 1.00 8.53 N ATOM 848 CA ARG A 54 5.795 8.571 -3.902 1.00 9.05 C ATOM 849 C ARG A 54 6.186 7.173 -4.063 1.00 8.96 C ATOM 850 O ARG A 54 5.366 6.279 -4.063 1.00 11.60 O ATOM 851 CB ARG A 54 5.727 8.915 -2.400 1.00 7.97 C ATOM 852 CG ARG A 54 5.637 10.379 -2.042 1.00 9.62 C ATOM 853 CD ARG A 54 6.654 11.314 -2.764 1.00 12.20 C ATOM 854 NE ARG A 54 5.899 11.965 -3.903 1.00 18.23 N ATOM 855 CZ ARG A 54 6.512 12.268 -5.080 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.752 11.879 -5.428 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.783 12.905 -6.006 1.00 23.38 N ATOM 0 H ARG A 54 3.675 8.405 -3.973 1.00 8.53 H new ATOM 0 HA ARG A 54 6.520 9.235 -4.373 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.862 8.407 -1.974 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.611 8.500 -1.916 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.629 10.728 -2.265 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.778 10.481 -0.966 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.046 12.065 -2.078 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.507 10.747 -3.137 1.00 12.20 H new ATOM 0 HE ARG A 54 4.909 12.181 -3.786 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.307 11.312 -4.787 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.137 12.151 -6.333 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.810 13.143 -5.814 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.201 13.152 -6.903 1.00 23.38 H new ATOM 871 N THR A 55 7.468 6.884 -4.345 1.00 9.05 N ATOM 872 CA THR A 55 8.006 5.573 -4.412 1.00 9.03 C ATOM 873 C THR A 55 8.247 4.922 -3.036 1.00 8.15 C ATOM 874 O THR A 55 8.180 5.592 -2.012 1.00 5.91 O ATOM 875 CB THR A 55 9.343 5.469 -5.214 1.00 11.15 C ATOM 876 OG1 THR A 55 10.418 6.170 -4.643 1.00 11.95 O ATOM 877 CG2 THR A 55 9.274 5.960 -6.687 1.00 11.71 C ATOM 0 H THR A 55 8.161 7.608 -4.535 1.00 9.05 H new ATOM 0 HA THR A 55 7.221 5.033 -4.941 1.00 9.03 H new ATOM 0 HB THR A 55 9.508 4.392 -5.180 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.216 6.055 -5.200 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.252 5.846 -7.155 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.539 5.369 -7.234 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.983 7.010 -6.707 1.00 11.71 H new ATOM 885 N LEU A 56 8.516 3.548 -2.995 1.00 6.91 N ATOM 886 CA LEU A 56 8.869 2.810 -1.785 1.00 8.29 C ATOM 887 C LEU A 56 10.184 3.305 -1.151 1.00 8.05 C ATOM 888 O LEU A 56 10.162 3.606 0.060 1.00 10.17 O ATOM 889 CB LEU A 56 8.944 1.296 -2.068 1.00 6.60 C ATOM 890 CG LEU A 56 7.616 0.775 -2.627 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.683 -0.736 -2.773 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.371 1.217 -1.792 1.00 8.64 C ATOM 0 H LEU A 56 8.482 2.958 -3.827 1.00 6.91 H new ATOM 0 HA LEU A 56 8.075 2.997 -1.062 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.746 1.095 -2.779 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.190 0.763 -1.150 1.00 6.60 H new ATOM 0 HG LEU A 56 7.476 1.229 -3.608 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.738 -1.105 -3.171 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.491 -1.000 -3.455 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.868 -1.188 -1.798 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.466 0.812 -2.246 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.465 0.842 -0.773 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.312 2.305 -1.774 1.00 8.64 H new ATOM 904 N SER A 57 11.310 3.519 -1.902 1.00 8.92 N ATOM 905 CA SER A 57 12.486 4.232 -1.435 1.00 9.00 C ATOM 906 C SER A 57 12.214 5.531 -0.645 1.00 9.44 C ATOM 907 O SER A 57 12.917 5.725 0.357 1.00 10.91 O ATOM 908 CB SER A 57 13.413 4.577 -2.663 1.00 10.32 C ATOM 909 OG SER A 57 14.010 3.387 -3.194 1.00 13.59 O ATOM 0 H SER A 57 11.400 3.184 -2.861 1.00 8.92 H new ATOM 0 HA SER A 57 12.962 3.551 -0.730 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.829 5.075 -3.438 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.192 5.274 -2.353 1.00 10.32 H new ATOM 0 HG SER A 57 13.337 2.878 -3.693 1.00 13.59 H new ATOM 915 N ASP A 58 11.198 6.364 -1.004 1.00 9.11 N ATOM 916 CA ASP A 58 11.068 7.659 -0.348 1.00 7.91 C ATOM 917 C ASP A 58 10.351 7.583 0.980 1.00 9.12 C ATOM 918 O ASP A 58 10.272 8.581 1.737 1.00 8.61 O ATOM 919 CB ASP A 58 10.447 8.729 -1.297 1.00 8.41 C ATOM 920 CG ASP A 58 10.960 10.124 -0.986 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.200 10.303 -1.060 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.160 10.973 -0.525 1.00 11.70 O ATOM 0 H ASP A 58 10.495 6.159 -1.714 1.00 9.11 H new ATOM 0 HA ASP A 58 12.082 7.986 -0.115 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.682 8.478 -2.331 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.361 8.712 -1.203 1.00 8.41 H new ATOM 927 N TYR A 59 9.753 6.440 1.294 1.00 7.97 N ATOM 928 CA TYR A 59 9.257 6.127 2.566 1.00 8.45 C ATOM 929 C TYR A 59 10.101 5.244 3.443 1.00 10.98 C ATOM 930 O TYR A 59 9.691 4.919 4.577 1.00 12.95 O ATOM 931 CB TYR A 59 7.825 5.468 2.428 1.00 7.94 C ATOM 932 CG TYR A 59 6.740 6.490 2.257 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.530 7.491 3.218 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.048 6.595 1.032 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.648 8.540 3.011 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.149 7.562 0.848 1.00 6.52 C ATOM 937 CZ TYR A 59 4.934 8.594 1.733 1.00 6.76 C ATOM 938 OH TYR A 59 3.910 9.569 1.494 1.00 7.63 O ATOM 0 H TYR A 59 9.610 5.693 0.615 1.00 7.97 H new ATOM 0 HA TYR A 59 9.244 7.091 3.075 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.820 4.791 1.574 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.618 4.867 3.313 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.074 7.442 4.150 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.248 5.889 0.240 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.492 9.294 3.768 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.552 7.534 -0.052 1.00 6.52 H new ATOM 0 HH TYR A 59 4.279 10.309 0.968 1.00 7.63 H new ATOM 948 N ASN A 60 11.375 4.872 3.063 1.00 12.38 N ATOM 949 CA ASN A 60 12.222 4.044 3.916 1.00 13.94 C ATOM 950 C ASN A 60 11.572 2.673 4.105 1.00 14.16 C ATOM 951 O ASN A 60 11.336 2.178 5.225 1.00 14.26 O ATOM 952 CB ASN A 60 12.662 4.758 5.219 1.00 19.23 C ATOM 953 CG ASN A 60 13.308 6.058 4.907 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.913 7.109 5.387 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.465 6.037 4.205 1.00 24.09 N ATOM 0 H ASN A 60 11.806 5.143 2.179 1.00 12.38 H new ATOM 0 HA ASN A 60 13.174 3.871 3.414 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.797 4.920 5.862 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.355 4.124 5.772 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.001 6.896 4.080 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.801 5.163 3.801 1.00 24.09 H new ATOM 962 N ILE A 61 11.218 2.046 3.005 1.00 11.08 N ATOM 963 CA ILE A 61 10.575 0.713 2.954 1.00 11.78 C ATOM 964 C ILE A 61 11.618 -0.321 2.436 1.00 13.74 C ATOM 965 O ILE A 61 12.467 -0.017 1.568 1.00 14.60 O ATOM 966 CB ILE A 61 9.379 0.818 2.045 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.287 1.712 2.772 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.812 -0.591 1.645 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.070 2.017 1.875 1.00 11.42 C ATOM 0 H ILE A 61 11.367 2.448 2.079 1.00 11.08 H new ATOM 0 HA ILE A 61 10.238 0.380 3.936 1.00 11.78 H new ATOM 0 HB ILE A 61 9.675 1.287 1.107 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.949 1.202 3.674 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.744 2.650 3.088 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.951 -0.464 0.989 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.583 -1.159 1.125 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.508 -1.129 2.543 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.357 2.631 2.425 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.399 2.553 0.985 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.592 1.083 1.580 1.00 11.42 H new ATOM 981 N GLN A 62 11.693 -1.550 2.917 1.00 13.97 N ATOM 982 CA GLN A 62 12.710 -2.569 2.712 1.00 15.52 C ATOM 983 C GLN A 62 12.042 -3.918 2.361 1.00 13.94 C ATOM 984 O GLN A 62 10.861 -4.092 2.358 1.00 12.15 O ATOM 985 CB GLN A 62 13.533 -2.779 3.954 1.00 19.53 C ATOM 986 CG GLN A 62 14.240 -1.511 4.625 1.00 26.38 C ATOM 987 CD GLN A 62 14.881 -2.026 5.929 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.667 -3.028 5.959 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.662 -1.203 6.987 1.00 32.71 N ATOM 0 H GLN A 62 10.957 -1.898 3.532 1.00 13.97 H new ATOM 0 HA GLN A 62 13.352 -2.227 1.900 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.889 -3.235 4.705 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.311 -3.505 3.717 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.993 -1.087 3.961 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.515 -0.723 4.831 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.019 -0.417 6.897 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.141 -1.371 7.872 1.00 32.71 H new ATOM 998 N LYS A 63 12.895 -4.984 2.026 1.00 11.73 N ATOM 999 CA LYS A 63 12.401 -6.373 1.968 1.00 11.97 C ATOM 1000 C LYS A 63 11.658 -6.928 3.224 1.00 10.41 C ATOM 1001 O LYS A 63 12.005 -6.572 4.391 1.00 9.59 O ATOM 1002 CB LYS A 63 13.371 -7.465 1.416 1.00 13.73 C ATOM 1003 CG LYS A 63 14.459 -7.880 2.416 1.00 16.98 C ATOM 1004 CD LYS A 63 15.273 -9.012 1.828 1.00 20.19 C ATOM 1005 CE LYS A 63 16.298 -9.623 2.730 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.489 -10.032 1.919 1.00 25.97 N ATOM 0 H LYS A 63 13.885 -4.877 1.806 1.00 11.73 H new ATOM 0 HA LYS A 63 11.649 -6.195 1.200 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.792 -8.345 1.135 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.846 -7.092 0.508 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.105 -7.031 2.641 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.005 -8.193 3.356 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.588 -9.796 1.506 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.778 -8.644 0.935 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.595 -8.909 3.499 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.878 -10.488 3.243 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.204 -10.457 2.543 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.198 -10.726 1.201 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.892 -9.197 1.449 1.00 25.97 H new ATOM 1020 N GLU A 64 10.533 -7.630 3.056 1.00 10.04 N ATOM 1021 CA GLU A 64 9.806 -8.296 4.096 1.00 10.94 C ATOM 1022 C GLU A 64 9.155 -7.377 5.150 1.00 9.74 C ATOM 1023 O GLU A 64 8.721 -7.783 6.264 1.00 9.42 O ATOM 1024 CB GLU A 64 10.537 -9.537 4.700 1.00 18.31 C ATOM 1025 CG GLU A 64 10.796 -10.709 3.707 1.00 24.16 C ATOM 1026 CD GLU A 64 11.139 -12.066 4.433 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.265 -12.177 5.664 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.267 -13.056 3.592 1.00 32.61 O ATOM 0 H GLU A 64 10.099 -7.744 2.140 1.00 10.04 H new ATOM 0 HA GLU A 64 8.949 -8.708 3.563 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.494 -9.211 5.108 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.947 -9.914 5.535 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.914 -10.850 3.082 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.618 -10.441 3.043 1.00 24.16 H new ATOM 1035 N SER A 65 8.824 -6.157 4.696 1.00 6.85 N ATOM 1036 CA SER A 65 8.216 -5.124 5.561 1.00 6.90 C ATOM 1037 C SER A 65 6.730 -5.360 5.648 1.00 4.72 C ATOM 1038 O SER A 65 6.098 -5.836 4.683 1.00 3.91 O ATOM 1039 CB SER A 65 8.314 -3.676 5.019 1.00 7.28 C ATOM 1040 OG SER A 65 9.612 -3.208 4.740 1.00 10.56 O ATOM 0 H SER A 65 8.967 -5.858 3.731 1.00 6.85 H new ATOM 0 HA SER A 65 8.763 -5.209 6.500 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.721 -3.610 4.107 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.856 -3.005 5.746 1.00 7.28 H new ATOM 0 HG SER A 65 9.923 -3.591 3.893 1.00 10.56 H new ATOM 1046 N THR A 66 6.084 -4.984 6.757 1.00 4.48 N ATOM 1047 CA THR A 66 4.602 -4.964 6.913 1.00 3.80 C ATOM 1048 C THR A 66 4.068 -3.610 6.765 1.00 4.60 C ATOM 1049 O THR A 66 4.425 -2.722 7.542 1.00 5.33 O ATOM 1050 CB THR A 66 4.064 -5.624 8.214 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.450 -7.027 8.216 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.560 -5.595 8.213 1.00 3.40 C ATOM 0 H THR A 66 6.575 -4.676 7.596 1.00 4.48 H new ATOM 0 HA THR A 66 4.237 -5.592 6.100 1.00 3.80 H new ATOM 0 HB THR A 66 4.464 -5.088 9.075 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.119 -7.456 9.032 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.187 -6.058 9.126 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.216 -4.562 8.163 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.186 -6.144 7.349 1.00 3.40 H new ATOM 1060 N LEU A 67 3.099 -3.468 5.847 1.00 4.17 N ATOM 1061 CA LEU A 67 2.312 -2.357 5.608 1.00 3.85 C ATOM 1062 C LEU A 67 0.896 -2.660 6.080 1.00 3.80 C ATOM 1063 O LEU A 67 0.495 -3.853 6.172 1.00 5.54 O ATOM 1064 CB LEU A 67 2.303 -2.020 4.110 1.00 7.18 C ATOM 1065 CG LEU A 67 3.612 -1.330 3.565 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.938 -2.123 3.781 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.482 -1.145 2.039 1.00 11.66 C ATOM 0 H LEU A 67 2.863 -4.234 5.216 1.00 4.17 H new ATOM 0 HA LEU A 67 2.713 -1.499 6.148 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.137 -2.940 3.549 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.456 -1.365 3.907 1.00 7.18 H new ATOM 0 HG LEU A 67 3.684 -0.402 4.132 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.772 -1.556 3.368 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.098 -2.280 4.848 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.871 -3.088 3.278 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.383 -0.668 1.652 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.354 -2.118 1.564 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.617 -0.518 1.821 1.00 11.66 H new ATOM 1079 N HIS A 68 0.042 -1.610 6.179 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.339 -1.836 6.588 1.00 4.17 C ATOM 1081 C HIS A 68 -2.206 -1.219 5.483 1.00 5.32 C ATOM 1082 O HIS A 68 -1.797 -0.181 4.859 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.816 -1.088 7.859 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.825 -1.089 9.035 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.571 -0.755 8.901 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.941 -1.417 10.326 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.136 -0.920 10.121 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.247 -1.332 11.025 1.00 16.30 N ATOM 0 H HIS A 68 0.286 -0.639 5.986 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.416 -2.907 6.774 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -2.035 -0.054 7.591 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.752 -1.536 8.194 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.043 -0.452 8.049 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.874 -1.719 10.779 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.179 -0.740 10.335 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.307 -1.874 5.043 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.219 -1.368 4.068 1.00 3.97 C ATOM 1098 C LEU A 69 -5.617 -1.110 4.692 1.00 5.07 C ATOM 1099 O LEU A 69 -6.343 -2.070 4.951 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.352 -2.377 2.915 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.459 -2.293 1.887 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.361 -1.088 1.064 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.477 -3.542 0.916 1.00 9.96 C ATOM 0 H LEU A 69 -3.566 -2.798 5.388 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.829 -0.422 3.693 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.412 -2.348 2.364 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.424 -3.364 3.371 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.380 -2.268 2.469 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.177 -1.073 0.342 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.425 -0.206 1.701 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.408 -1.085 0.535 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.290 -3.433 0.198 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.528 -3.603 0.384 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.626 -4.452 1.497 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.981 0.137 4.851 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.331 0.572 5.195 1.00 6.26 C ATOM 1117 C VAL A 70 -7.970 1.379 4.126 1.00 9.22 C ATOM 1118 O VAL A 70 -7.315 1.960 3.242 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.382 1.367 6.460 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.838 0.650 7.667 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.514 2.685 6.347 1.00 8.54 C ATOM 0 H VAL A 70 -5.329 0.914 4.743 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.882 -0.359 5.327 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.446 1.564 6.591 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.913 1.298 8.540 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.413 -0.260 7.840 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.793 0.391 7.496 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.572 3.240 7.283 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.476 2.421 6.146 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.895 3.303 5.534 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.342 1.323 4.010 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.062 1.744 2.858 1.00 16.06 C ATOM 1133 C LEU A 71 -11.005 2.848 3.158 1.00 18.09 C ATOM 1134 O LEU A 71 -11.762 2.836 4.127 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.903 0.573 2.297 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.190 -0.681 1.895 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.248 -1.668 1.527 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.061 -0.427 0.884 1.00 19.57 C ATOM 0 H LEU A 71 -9.944 0.970 4.754 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.317 2.085 2.139 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.646 0.307 3.048 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.447 0.941 1.427 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.613 -1.119 2.710 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.782 -2.606 1.224 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.895 -1.845 2.386 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.841 -1.275 0.701 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.581 -1.372 0.630 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.475 0.024 -0.018 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.325 0.248 1.322 1.00 19.57 H new