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 22 THR OG1 : rot 180:sc= 0.125 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.981 K(o=1.1,f=-0.42) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0216 USER MOD Single : A 1 MET CE :methyl -108:sc= -0.0358 (180deg=-1.29) USER MOD Single : A 1 MET N :NH3+ -176:sc= 2.19 (180deg=2.13) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= 0.835 (180deg=-0.271!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -81:sc= 0.0695 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 1.14 (180deg=0.966) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.795 X(o=-0.8,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ -164:sc=-0.00882 (180deg=-0.241) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.00071) USER MOD Single : A 41 GLN : amide:sc= 0.484 K(o=0.48,f=-2.3!) USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= 1.18 (180deg=1.12) USER MOD Single : A 49 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.64) USER MOD Single : A 55 THR OG1 : rot -75:sc= 1.06 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -82:sc= 0.538 USER MOD Single : A 60 ASN : amide:sc= -0.186 K(o=-0.19,f=-2!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 85:sc= 1.3 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.669 -7.163 -4.890 1.00 9.67 N ATOM 2 CA MET A 1 11.638 -7.536 -3.395 1.00 10.38 C ATOM 3 C MET A 1 10.253 -7.918 -2.832 1.00 9.62 C ATOM 4 O MET A 1 9.266 -7.425 -3.386 1.00 9.62 O ATOM 5 CB MET A 1 12.289 -6.377 -2.552 1.00 13.77 C ATOM 6 CG MET A 1 11.310 -5.244 -2.157 1.00 16.29 C ATOM 7 SD MET A 1 12.220 -3.724 -1.699 1.00 17.17 S ATOM 8 CE MET A 1 10.662 -2.949 -1.249 1.00 16.11 C ATOM 0 H1 MET A 1 12.651 -6.989 -5.184 1.00 9.67 H new ATOM 0 H2 MET A 1 11.272 -7.944 -5.451 1.00 9.67 H new ATOM 0 H3 MET A 1 11.104 -6.304 -5.045 1.00 9.67 H new ATOM 0 HA MET A 1 12.220 -8.453 -3.308 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.719 -6.802 -1.645 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.112 -5.947 -3.123 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.637 -5.033 -2.988 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.691 -5.568 -1.320 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.404 -2.193 -1.991 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.877 -3.704 -1.212 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.759 -2.479 -0.271 1.00 16.11 H new ATOM 20 N GLN A 2 10.227 -8.742 -1.773 1.00 9.27 N ATOM 21 CA GLN A 2 8.982 -9.058 -1.092 1.00 9.07 C ATOM 22 C GLN A 2 8.446 -7.967 -0.138 1.00 8.72 C ATOM 23 O GLN A 2 9.281 -7.460 0.580 1.00 8.22 O ATOM 24 CB GLN A 2 9.198 -10.458 -0.397 1.00 14.46 C ATOM 25 CG GLN A 2 7.917 -10.960 0.338 1.00 17.01 C ATOM 26 CD GLN A 2 7.987 -12.434 0.607 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.489 -12.959 1.612 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.447 -13.252 -0.331 1.00 19.49 N ATOM 0 H GLN A 2 11.052 -9.194 -1.379 1.00 9.27 H new ATOM 0 HA GLN A 2 8.177 -9.103 -1.826 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.494 -11.191 -1.147 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.018 -10.384 0.317 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.800 -10.421 1.278 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.038 -10.740 -0.267 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.025 -12.856 -1.171 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.463 -14.263 -0.196 1.00 19.49 H new ATOM 37 N ILE A 3 7.144 -7.673 -0.092 1.00 5.87 N ATOM 38 CA ILE A 3 6.427 -6.979 0.960 1.00 5.07 C ATOM 39 C ILE A 3 5.155 -7.655 1.343 1.00 4.01 C ATOM 40 O ILE A 3 4.657 -8.527 0.574 1.00 4.61 O ATOM 41 CB ILE A 3 6.162 -5.495 0.761 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.478 -5.178 -0.585 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.534 -4.679 0.842 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.846 -3.777 -0.620 1.00 10.83 C ATOM 0 H ILE A 3 6.522 -7.939 -0.855 1.00 5.87 H new ATOM 0 HA ILE A 3 7.150 -7.038 1.773 1.00 5.07 H new ATOM 0 HB ILE A 3 5.482 -5.195 1.558 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.211 -5.260 -1.387 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.707 -5.924 -0.780 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.335 -3.617 0.698 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.992 -4.833 1.819 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.212 -5.029 0.064 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.380 -3.612 -1.592 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.091 -3.699 0.162 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.618 -3.025 -0.455 1.00 10.83 H new ATOM 56 N PHE A 4 4.673 -7.339 2.575 1.00 4.55 N ATOM 57 CA PHE A 4 3.354 -7.794 3.026 1.00 4.68 C ATOM 58 C PHE A 4 2.508 -6.605 3.203 1.00 5.30 C ATOM 59 O PHE A 4 2.984 -5.555 3.565 1.00 5.58 O ATOM 60 CB PHE A 4 3.548 -8.521 4.348 1.00 4.83 C ATOM 61 CG PHE A 4 4.506 -9.618 4.134 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.198 -10.789 3.452 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.814 -9.506 4.649 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.155 -11.797 3.251 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.761 -10.568 4.491 1.00 10.61 C ATOM 66 CZ PHE A 4 6.403 -11.715 3.755 1.00 8.90 C ATOM 0 H PHE A 4 5.181 -6.777 3.258 1.00 4.55 H new ATOM 0 HA PHE A 4 2.880 -8.467 2.311 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.920 -7.834 5.108 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.597 -8.912 4.710 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.198 -10.927 3.067 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.106 -8.606 5.170 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.882 -12.668 2.673 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.743 -10.491 4.933 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.114 -12.513 3.598 1.00 8.90 H new ATOM 76 N VAL A 5 1.205 -6.730 2.955 1.00 4.44 N ATOM 77 CA VAL A 5 0.276 -5.622 3.104 1.00 3.87 C ATOM 78 C VAL A 5 -0.963 -6.181 3.861 1.00 4.93 C ATOM 79 O VAL A 5 -1.583 -7.162 3.434 1.00 6.84 O ATOM 80 CB VAL A 5 -0.148 -4.940 1.809 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.338 -3.920 2.139 1.00 5.28 C ATOM 82 CG2 VAL A 5 1.086 -4.239 1.221 1.00 9.13 C ATOM 0 H VAL A 5 0.770 -7.600 2.647 1.00 4.44 H new ATOM 0 HA VAL A 5 0.788 -4.830 3.651 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.520 -5.649 1.070 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.655 -3.422 1.223 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.179 -4.468 2.564 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.991 -3.175 2.855 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.813 -3.741 0.291 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.459 -3.502 1.932 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.863 -4.977 1.022 1.00 9.13 H new ATOM 92 N LYS A 6 -1.369 -5.603 5.043 1.00 6.04 N ATOM 93 CA LYS A 6 -2.416 -6.359 5.829 1.00 6.12 C ATOM 94 C LYS A 6 -3.643 -5.457 5.908 1.00 6.57 C ATOM 95 O LYS A 6 -3.593 -4.252 6.189 1.00 5.76 O ATOM 96 CB LYS A 6 -1.875 -6.619 7.235 1.00 7.45 C ATOM 97 CG LYS A 6 -2.844 -7.396 8.110 1.00 11.12 C ATOM 98 CD LYS A 6 -2.225 -7.846 9.407 1.00 14.54 C ATOM 99 CE LYS A 6 -3.112 -8.896 10.094 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.589 -9.036 11.454 1.00 20.55 N ATOM 0 H LYS A 6 -1.037 -4.723 5.439 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.666 -7.312 5.362 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.938 -7.171 7.161 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.647 -5.666 7.713 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.713 -6.774 8.324 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.203 -8.267 7.562 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.236 -8.264 9.218 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.088 -6.990 10.067 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -4.155 -8.578 10.107 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.075 -9.847 9.562 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.153 -9.739 11.972 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.598 -9.349 11.414 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.644 -8.120 11.943 1.00 20.55 H new ATOM 114 N THR A 7 -4.785 -6.134 5.769 1.00 7.41 N ATOM 115 CA THR A 7 -6.111 -5.497 5.718 1.00 7.48 C ATOM 116 C THR A 7 -6.843 -5.444 7.051 1.00 8.75 C ATOM 117 O THR A 7 -6.509 -6.159 8.015 1.00 8.58 O ATOM 118 CB THR A 7 -7.066 -5.963 4.634 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.743 -7.174 4.904 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.227 -6.181 3.383 1.00 9.17 C ATOM 0 H THR A 7 -4.820 -7.150 5.688 1.00 7.41 H new ATOM 0 HA THR A 7 -5.811 -4.488 5.437 1.00 7.48 H new ATOM 0 HB THR A 7 -7.839 -5.200 4.542 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.335 -7.392 4.154 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.868 -6.519 2.569 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.745 -5.245 3.101 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.466 -6.936 3.582 1.00 9.17 H new ATOM 128 N LEU A 8 -7.856 -4.569 7.196 1.00 9.84 N ATOM 129 CA LEU A 8 -8.513 -4.326 8.504 1.00 14.15 C ATOM 130 C LEU A 8 -9.208 -5.540 9.138 1.00 17.37 C ATOM 131 O LEU A 8 -9.325 -5.616 10.352 1.00 17.01 O ATOM 132 CB LEU A 8 -9.701 -3.337 8.309 1.00 16.63 C ATOM 133 CG LEU A 8 -9.298 -1.844 8.034 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.376 -1.055 7.340 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.735 -1.155 9.271 1.00 18.59 C ATOM 0 H LEU A 8 -8.240 -4.018 6.429 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.692 -3.986 9.135 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.312 -3.689 7.478 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.327 -3.368 9.201 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.477 -1.879 7.318 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.033 -0.033 7.180 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.603 -1.516 6.379 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.274 -1.044 7.958 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.472 -0.126 9.026 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.484 -1.160 10.063 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.845 -1.686 9.610 1.00 18.59 H new ATOM 147 N THR A 9 -9.644 -6.550 8.366 1.00 18.33 N ATOM 148 CA THR A 9 -10.332 -7.834 8.692 1.00 19.24 C ATOM 149 C THR A 9 -9.326 -8.911 8.810 1.00 19.48 C ATOM 150 O THR A 9 -9.655 -10.024 9.192 1.00 23.14 O ATOM 151 CB THR A 9 -11.259 -8.209 7.606 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.632 -8.195 6.333 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.475 -7.221 7.552 1.00 19.70 C ATOM 0 H THR A 9 -9.508 -6.485 7.357 1.00 18.33 H new ATOM 0 HA THR A 9 -10.880 -7.703 9.625 1.00 19.24 H new ATOM 0 HB THR A 9 -11.592 -9.223 7.828 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.282 -8.451 5.645 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.147 -7.514 6.745 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.012 -7.252 8.500 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.113 -6.208 7.373 1.00 19.70 H new ATOM 161 N GLY A 10 -8.064 -8.657 8.550 1.00 19.43 N ATOM 162 CA GLY A 10 -6.961 -9.544 9.046 1.00 18.74 C ATOM 163 C GLY A 10 -6.218 -10.238 7.958 1.00 17.62 C ATOM 164 O GLY A 10 -5.194 -10.900 8.305 1.00 19.74 O ATOM 0 H GLY A 10 -7.746 -7.856 8.004 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.260 -8.946 9.629 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.382 -10.290 9.720 1.00 18.74 H new ATOM 168 N LYS A 11 -6.726 -10.179 6.744 1.00 13.56 N ATOM 169 CA LYS A 11 -5.982 -10.807 5.706 1.00 11.91 C ATOM 170 C LYS A 11 -4.580 -10.149 5.435 1.00 10.18 C ATOM 171 O LYS A 11 -4.445 -8.913 5.345 1.00 9.10 O ATOM 172 CB LYS A 11 -6.917 -10.880 4.436 1.00 13.43 C ATOM 173 CG LYS A 11 -6.322 -11.612 3.255 1.00 16.69 C ATOM 174 CD LYS A 11 -7.281 -11.851 2.098 1.00 17.92 C ATOM 175 CE LYS A 11 -6.695 -12.754 1.053 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.593 -12.762 -0.086 1.00 21.93 N ATOM 0 H LYS A 11 -7.600 -9.728 6.474 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.705 -11.816 6.013 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.850 -11.369 4.716 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.168 -9.865 4.128 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.467 -11.044 2.888 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.942 -12.575 3.597 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.204 -12.289 2.478 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.545 -10.896 1.644 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.707 -12.403 0.757 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.570 -13.763 1.447 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.064 -13.020 -0.943 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.351 -13.456 0.075 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.009 -11.816 -0.207 1.00 21.93 H new ATOM 190 N THR A 12 -3.477 -10.924 5.280 1.00 9.63 N ATOM 191 CA THR A 12 -2.137 -10.465 4.950 1.00 9.85 C ATOM 192 C THR A 12 -1.862 -10.998 3.593 1.00 11.66 C ATOM 193 O THR A 12 -1.984 -12.213 3.402 1.00 12.33 O ATOM 194 CB THR A 12 -1.052 -10.999 5.916 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.378 -10.676 7.249 1.00 10.91 O ATOM 196 CG2 THR A 12 0.300 -10.316 5.664 1.00 9.63 C ATOM 0 H THR A 12 -3.519 -11.937 5.391 1.00 9.63 H new ATOM 0 HA THR A 12 -2.100 -9.378 5.018 1.00 9.85 H new ATOM 0 HB THR A 12 -0.997 -12.075 5.750 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.684 -11.021 7.848 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.042 -10.711 6.357 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.620 -10.510 4.640 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.199 -9.241 5.815 1.00 9.63 H new ATOM 204 N ILE A 13 -1.494 -10.137 2.614 1.00 10.42 N ATOM 205 CA ILE A 13 -1.298 -10.431 1.248 1.00 11.84 C ATOM 206 C ILE A 13 0.192 -10.062 1.022 1.00 10.55 C ATOM 207 O ILE A 13 0.727 -9.090 1.575 1.00 11.92 O ATOM 208 CB ILE A 13 -2.268 -9.796 0.240 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.943 -8.282 0.156 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.680 -9.927 0.671 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.918 -7.500 -0.712 1.00 16.46 C ATOM 0 H ILE A 13 -1.323 -9.152 2.817 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.529 -11.477 1.046 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.148 -10.305 -0.717 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -1.946 -7.861 1.162 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.935 -8.156 -0.239 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.331 -9.465 -0.071 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.934 -10.982 0.769 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.815 -9.430 1.632 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.630 -6.449 -0.726 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.898 -7.895 -1.728 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.925 -7.596 -0.305 1.00 16.46 H new ATOM 223 N THR A 14 0.790 -10.843 0.139 1.00 9.39 N ATOM 224 CA THR A 14 2.175 -10.784 -0.142 1.00 9.63 C ATOM 225 C THR A 14 2.290 -10.290 -1.605 1.00 11.20 C ATOM 226 O THR A 14 1.733 -10.841 -2.580 1.00 11.63 O ATOM 227 CB THR A 14 2.811 -12.207 -0.087 1.00 10.38 C ATOM 228 OG1 THR A 14 2.426 -12.812 1.114 1.00 16.30 O ATOM 229 CG2 THR A 14 4.320 -12.151 -0.156 1.00 11.66 C ATOM 0 H THR A 14 0.293 -11.548 -0.406 1.00 9.39 H new ATOM 0 HA THR A 14 2.679 -10.140 0.579 1.00 9.63 H new ATOM 0 HB THR A 14 2.462 -12.779 -0.947 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.000 -12.491 1.841 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.724 -13.163 -0.115 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.624 -11.677 -1.089 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.702 -11.573 0.686 1.00 11.66 H new ATOM 237 N LEU A 15 3.179 -9.266 -1.832 1.00 8.29 N ATOM 238 CA LEU A 15 3.453 -8.671 -3.109 1.00 9.03 C ATOM 239 C LEU A 15 4.958 -8.763 -3.434 1.00 8.59 C ATOM 240 O LEU A 15 5.827 -8.868 -2.542 1.00 7.79 O ATOM 241 CB LEU A 15 3.136 -7.182 -3.158 1.00 11.08 C ATOM 242 CG LEU A 15 1.678 -6.827 -2.773 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.557 -5.334 -2.647 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.525 -7.532 -3.622 1.00 15.27 C ATOM 0 H LEU A 15 3.723 -8.846 -1.079 1.00 8.29 H new ATOM 0 HA LEU A 15 2.826 -9.218 -3.813 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.815 -6.656 -2.487 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.334 -6.813 -4.165 1.00 11.08 H new ATOM 0 HG LEU A 15 1.485 -7.277 -1.799 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.534 -5.073 -2.376 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.239 -4.978 -1.875 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.811 -4.867 -3.599 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.448 -7.203 -3.257 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.629 -7.261 -4.673 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.605 -8.614 -3.517 1.00 15.27 H new ATOM 256 N GLU A 16 5.233 -8.616 -4.786 1.00 11.04 N ATOM 257 CA GLU A 16 6.548 -8.511 -5.331 1.00 11.50 C ATOM 258 C GLU A 16 6.580 -7.121 -5.898 1.00 10.13 C ATOM 259 O GLU A 16 5.896 -6.676 -6.743 1.00 9.83 O ATOM 260 CB GLU A 16 6.909 -9.647 -6.375 1.00 17.22 C ATOM 261 CG GLU A 16 8.140 -9.427 -7.334 1.00 23.33 C ATOM 262 CD GLU A 16 9.436 -9.511 -6.515 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.632 -10.514 -5.809 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.243 -8.548 -6.602 1.00 28.90 O ATOM 0 H GLU A 16 4.500 -8.572 -5.494 1.00 11.04 H new ATOM 0 HA GLU A 16 7.321 -8.666 -4.578 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.085 -10.566 -5.816 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.030 -9.816 -6.998 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.143 -10.181 -8.121 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.067 -8.456 -7.823 1.00 23.33 H new ATOM 271 N VAL A 17 7.533 -6.390 -5.358 1.00 8.99 N ATOM 272 CA VAL A 17 7.631 -4.997 -5.627 1.00 8.85 C ATOM 273 C VAL A 17 9.123 -4.600 -5.923 1.00 8.04 C ATOM 274 O VAL A 17 10.036 -5.206 -5.323 1.00 8.99 O ATOM 275 CB VAL A 17 7.082 -4.054 -4.618 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.630 -4.361 -4.397 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.877 -4.096 -3.275 1.00 10.54 C ATOM 0 H VAL A 17 8.248 -6.754 -4.728 1.00 8.99 H new ATOM 0 HA VAL A 17 6.980 -4.879 -6.493 1.00 8.85 H new ATOM 0 HB VAL A 17 7.186 -3.040 -5.003 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.221 -3.673 -3.658 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.088 -4.249 -5.336 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.525 -5.384 -4.037 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.438 -3.390 -2.570 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.832 -5.102 -2.857 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.917 -3.826 -3.459 1.00 10.54 H new ATOM 287 N GLU A 18 9.268 -3.494 -6.680 1.00 7.29 N ATOM 288 CA GLU A 18 10.535 -2.807 -6.703 1.00 7.08 C ATOM 289 C GLU A 18 10.590 -1.726 -5.644 1.00 6.45 C ATOM 290 O GLU A 18 9.514 -1.273 -5.200 1.00 5.28 O ATOM 291 CB GLU A 18 10.872 -2.151 -8.037 1.00 10.28 C ATOM 292 CG GLU A 18 10.920 -3.206 -9.143 1.00 12.65 C ATOM 293 CD GLU A 18 12.043 -4.205 -9.075 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.181 -3.885 -9.630 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.933 -5.372 -8.582 1.00 18.17 O ATOM 0 H GLU A 18 8.537 -3.082 -7.260 1.00 7.29 H new ATOM 0 HA GLU A 18 11.267 -3.593 -6.515 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.126 -1.394 -8.278 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.833 -1.641 -7.968 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.977 -3.753 -9.133 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.980 -2.691 -10.102 1.00 12.65 H new ATOM 302 N PRO A 19 11.719 -1.225 -5.127 1.00 7.24 N ATOM 303 CA PRO A 19 11.761 -0.133 -4.157 1.00 7.07 C ATOM 304 C PRO A 19 11.558 1.233 -4.807 1.00 6.65 C ATOM 305 O PRO A 19 11.217 2.184 -4.089 1.00 6.37 O ATOM 306 CB PRO A 19 13.141 -0.205 -3.522 1.00 7.61 C ATOM 307 CG PRO A 19 14.004 -0.960 -4.498 1.00 8.16 C ATOM 308 CD PRO A 19 13.037 -1.875 -5.193 1.00 7.49 C ATOM 0 HA PRO A 19 10.955 -0.241 -3.431 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.539 0.793 -3.339 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.102 -0.715 -2.559 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.496 -0.288 -5.201 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.789 -1.519 -3.989 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.336 -2.040 -6.228 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.012 -2.851 -4.709 1.00 7.49 H new ATOM 316 N SER A 20 11.718 1.328 -6.178 1.00 6.80 N ATOM 317 CA SER A 20 11.351 2.564 -6.941 1.00 6.28 C ATOM 318 C SER A 20 9.911 2.554 -7.350 1.00 8.45 C ATOM 319 O SER A 20 9.522 3.570 -7.961 1.00 7.26 O ATOM 320 CB SER A 20 12.205 2.747 -8.252 1.00 8.57 C ATOM 321 OG SER A 20 11.899 1.735 -9.167 1.00 11.13 O ATOM 0 H SER A 20 12.091 0.576 -6.757 1.00 6.80 H new ATOM 0 HA SER A 20 11.552 3.387 -6.255 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.002 3.722 -8.695 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.268 2.721 -8.010 1.00 8.57 H new ATOM 0 HG SER A 20 12.433 1.857 -9.980 1.00 11.13 H new ATOM 327 N ASP A 21 9.052 1.574 -7.048 1.00 7.50 N ATOM 328 CA ASP A 21 7.692 1.659 -7.415 1.00 7.70 C ATOM 329 C ASP A 21 6.963 2.589 -6.492 1.00 7.08 C ATOM 330 O ASP A 21 7.368 2.850 -5.380 1.00 8.11 O ATOM 331 CB ASP A 21 7.037 0.252 -7.326 1.00 11.00 C ATOM 332 CG ASP A 21 5.904 0.071 -8.273 1.00 15.32 C ATOM 333 OD1 ASP A 21 5.880 0.808 -9.299 1.00 18.03 O ATOM 334 OD2 ASP A 21 5.095 -0.875 -8.089 1.00 14.36 O ATOM 0 H ASP A 21 9.306 0.722 -6.548 1.00 7.50 H new ATOM 0 HA ASP A 21 7.631 2.037 -8.436 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.794 -0.507 -7.526 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.681 0.088 -6.309 1.00 11.00 H new ATOM 339 N THR A 22 5.866 3.197 -6.988 1.00 5.37 N ATOM 340 CA THR A 22 5.139 4.280 -6.271 1.00 6.01 C ATOM 341 C THR A 22 4.125 3.685 -5.348 1.00 8.01 C ATOM 342 O THR A 22 3.714 2.542 -5.496 1.00 8.11 O ATOM 343 CB THR A 22 4.516 5.283 -7.206 1.00 8.92 C ATOM 344 OG1 THR A 22 3.429 4.719 -7.980 1.00 10.22 O ATOM 345 CG2 THR A 22 5.553 5.818 -8.248 1.00 9.65 C ATOM 0 H THR A 22 5.456 2.957 -7.891 1.00 5.37 H new ATOM 0 HA THR A 22 5.870 4.836 -5.684 1.00 6.01 H new ATOM 0 HB THR A 22 4.151 6.080 -6.558 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.056 5.407 -8.570 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.069 6.539 -8.906 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.378 6.301 -7.725 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.936 4.987 -8.840 1.00 9.65 H new ATOM 353 N ILE A 23 3.661 4.470 -4.363 1.00 8.32 N ATOM 354 CA ILE A 23 2.619 4.045 -3.438 1.00 9.92 C ATOM 355 C ILE A 23 1.321 3.752 -4.168 1.00 10.01 C ATOM 356 O ILE A 23 0.587 2.751 -3.956 1.00 8.71 O ATOM 357 CB ILE A 23 2.420 5.024 -2.290 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.762 5.412 -1.656 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.335 4.506 -1.264 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.710 4.288 -1.235 1.00 12.30 C ATOM 0 H ILE A 23 4.003 5.416 -4.192 1.00 8.32 H new ATOM 0 HA ILE A 23 2.959 3.114 -2.984 1.00 9.92 H new ATOM 0 HB ILE A 23 2.008 5.951 -2.688 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.293 6.049 -2.363 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.552 6.019 -0.775 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.220 5.231 -0.458 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.381 4.379 -1.776 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.654 3.550 -0.849 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.615 4.717 -0.804 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.220 3.657 -0.494 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.972 3.688 -2.106 1.00 12.30 H new ATOM 372 N GLU A 24 1.032 4.666 -5.198 1.00 9.54 N ATOM 373 CA GLU A 24 -0.152 4.433 -6.061 1.00 11.81 C ATOM 374 C GLU A 24 -0.117 3.189 -6.947 1.00 11.14 C ATOM 375 O GLU A 24 -1.102 2.488 -7.123 1.00 10.62 O ATOM 376 CB GLU A 24 -0.460 5.592 -6.922 1.00 19.24 C ATOM 377 CG GLU A 24 -2.014 5.772 -7.172 1.00 27.76 C ATOM 378 CD GLU A 24 -2.298 6.893 -8.106 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.912 8.059 -7.792 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.944 6.713 -9.193 1.00 36.51 O ATOM 0 H GLU A 24 1.577 5.500 -5.414 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.934 4.270 -5.319 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.063 6.497 -6.462 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.047 5.473 -7.880 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -2.426 4.848 -7.578 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.516 5.955 -6.222 1.00 27.76 H new ATOM 387 N ASN A 25 1.059 2.792 -7.489 1.00 9.43 N ATOM 388 CA ASN A 25 1.330 1.620 -8.298 1.00 10.96 C ATOM 389 C ASN A 25 1.134 0.305 -7.515 1.00 9.68 C ATOM 390 O ASN A 25 0.643 -0.753 -7.977 1.00 9.33 O ATOM 391 CB ASN A 25 2.776 1.733 -8.808 1.00 16.78 C ATOM 392 CG ASN A 25 2.986 2.621 -10.097 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.078 3.215 -10.623 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.237 2.515 -10.573 1.00 24.70 N ATOM 0 H ASN A 25 1.905 3.345 -7.348 1.00 9.43 H new ATOM 0 HA ASN A 25 0.623 1.586 -9.127 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.393 2.139 -8.006 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.146 0.729 -9.018 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.486 2.961 -11.456 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.938 1.988 -10.052 1.00 24.70 H new ATOM 401 N VAL A 26 1.484 0.354 -6.212 1.00 6.52 N ATOM 402 CA VAL A 26 1.242 -0.730 -5.243 1.00 5.53 C ATOM 403 C VAL A 26 -0.224 -0.880 -5.056 1.00 4.42 C ATOM 404 O VAL A 26 -0.699 -2.042 -5.068 1.00 3.40 O ATOM 405 CB VAL A 26 2.032 -0.477 -3.906 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.511 -1.291 -2.684 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.541 -0.799 -4.155 1.00 8.12 C ATOM 0 H VAL A 26 1.950 1.162 -5.800 1.00 6.52 H new ATOM 0 HA VAL A 26 1.624 -1.678 -5.622 1.00 5.53 H new ATOM 0 HB VAL A 26 1.880 0.569 -3.642 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.113 -1.055 -1.806 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.470 -1.031 -2.491 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.585 -2.357 -2.899 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.105 -0.629 -3.238 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.646 -1.841 -4.458 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.926 -0.152 -4.943 1.00 8.12 H new ATOM 417 N LYS A 27 -0.980 0.197 -5.009 1.00 2.64 N ATOM 418 CA LYS A 27 -2.434 0.133 -4.783 1.00 4.14 C ATOM 419 C LYS A 27 -3.147 -0.509 -6.004 1.00 5.58 C ATOM 420 O LYS A 27 -4.117 -1.260 -5.859 1.00 4.11 O ATOM 421 CB LYS A 27 -3.066 1.550 -4.539 1.00 3.97 C ATOM 422 CG LYS A 27 -2.771 2.179 -3.181 1.00 7.45 C ATOM 423 CD LYS A 27 -3.292 3.577 -2.932 1.00 9.02 C ATOM 424 CE LYS A 27 -2.631 4.410 -1.823 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.254 5.773 -1.704 1.00 15.47 N ATOM 0 H LYS A 27 -0.619 1.144 -5.124 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.577 -0.474 -3.889 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.710 2.225 -5.317 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.147 1.471 -4.655 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.181 1.525 -2.411 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.690 2.194 -3.045 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.206 4.135 -3.864 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.355 3.501 -2.703 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.720 3.885 -0.872 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.566 4.514 -2.032 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.890 6.248 -0.853 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.016 6.338 -2.544 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.287 5.677 -1.632 1.00 15.47 H new ATOM 439 N ALA A 28 -2.662 -0.233 -7.208 1.00 6.61 N ATOM 440 CA ALA A 28 -3.176 -0.752 -8.487 1.00 7.74 C ATOM 441 C ALA A 28 -2.835 -2.259 -8.577 1.00 9.17 C ATOM 442 O ALA A 28 -3.621 -3.027 -9.184 1.00 11.45 O ATOM 443 CB ALA A 28 -2.504 0.039 -9.615 1.00 7.68 C ATOM 0 H ALA A 28 -1.862 0.387 -7.335 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.257 -0.639 -8.567 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.865 -0.323 -10.578 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.745 1.097 -9.511 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.424 -0.094 -9.559 1.00 7.68 H new ATOM 449 N LYS A 29 -1.688 -2.786 -8.136 1.00 8.96 N ATOM 450 CA LYS A 29 -1.506 -4.210 -7.889 1.00 7.90 C ATOM 451 C LYS A 29 -2.348 -4.864 -6.867 1.00 6.92 C ATOM 452 O LYS A 29 -2.947 -5.903 -7.053 1.00 6.87 O ATOM 453 CB LYS A 29 -0.019 -4.402 -7.629 1.00 10.28 C ATOM 454 CG LYS A 29 0.485 -5.866 -7.727 1.00 14.94 C ATOM 455 CD LYS A 29 2.008 -6.016 -7.427 1.00 19.69 C ATOM 456 CE LYS A 29 2.962 -6.074 -8.710 1.00 22.63 C ATOM 457 NZ LYS A 29 2.905 -4.888 -9.583 1.00 24.98 N ATOM 0 H LYS A 29 -0.857 -2.228 -7.941 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.867 -4.732 -8.775 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.539 -3.794 -8.341 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.212 -4.021 -6.634 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.078 -6.484 -7.028 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.280 -6.247 -8.727 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.321 -5.180 -6.801 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.158 -6.925 -6.844 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.990 -6.210 -8.374 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.700 -6.953 -9.299 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.554 -5.016 -10.385 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 1.935 -4.765 -9.939 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.185 -4.045 -9.042 1.00 24.98 H new ATOM 471 N ILE A 30 -2.660 -4.163 -5.746 1.00 4.57 N ATOM 472 CA ILE A 30 -3.634 -4.630 -4.756 1.00 5.58 C ATOM 473 C ILE A 30 -5.082 -4.786 -5.363 1.00 7.26 C ATOM 474 O ILE A 30 -5.836 -5.656 -5.010 1.00 9.46 O ATOM 475 CB ILE A 30 -3.548 -3.961 -3.417 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.180 -4.212 -2.831 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.583 -4.573 -2.457 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.852 -3.229 -1.706 1.00 2.00 C ATOM 0 H ILE A 30 -2.239 -3.263 -5.515 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.335 -5.647 -4.501 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.734 -2.894 -3.543 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.131 -5.231 -2.448 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.428 -4.129 -3.616 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.514 -4.082 -1.486 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.584 -4.433 -2.864 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.385 -5.638 -2.339 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.859 -3.445 -1.312 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.875 -2.211 -2.094 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.588 -3.330 -0.909 1.00 2.00 H new ATOM 490 N GLN A 31 -5.470 -3.798 -6.159 1.00 7.06 N ATOM 491 CA GLN A 31 -6.790 -3.795 -6.928 1.00 8.67 C ATOM 492 C GLN A 31 -6.963 -5.034 -7.793 1.00 10.90 C ATOM 493 O GLN A 31 -8.013 -5.687 -7.777 1.00 9.63 O ATOM 494 CB GLN A 31 -6.927 -2.536 -7.916 1.00 9.12 C ATOM 495 CG GLN A 31 -8.211 -2.543 -8.673 1.00 10.76 C ATOM 496 CD GLN A 31 -8.270 -1.386 -9.603 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.255 -0.598 -9.550 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.298 -1.162 -10.494 1.00 14.76 N ATOM 0 H GLN A 31 -4.908 -2.961 -6.316 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.551 -3.757 -6.149 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.855 -1.615 -7.338 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.094 -2.537 -8.619 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.305 -3.473 -9.233 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.050 -2.503 -7.979 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.498 -1.792 -10.545 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.357 -0.361 -11.122 1.00 14.76 H new ATOM 507 N ASP A 32 -5.895 -5.379 -8.495 1.00 10.93 N ATOM 508 CA ASP A 32 -5.822 -6.526 -9.371 1.00 14.01 C ATOM 509 C ASP A 32 -5.950 -7.836 -8.590 1.00 14.04 C ATOM 510 O ASP A 32 -6.619 -8.759 -8.992 1.00 13.39 O ATOM 511 CB ASP A 32 -4.602 -6.405 -10.272 1.00 18.01 C ATOM 512 CG ASP A 32 -4.688 -7.321 -11.507 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.237 -6.852 -12.509 1.00 25.17 O ATOM 514 OD2 ASP A 32 -4.135 -8.433 -11.443 1.00 26.29 O ATOM 0 H ASP A 32 -5.026 -4.845 -8.466 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.679 -6.548 -10.044 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.496 -5.370 -10.598 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.707 -6.653 -9.701 1.00 18.01 H new ATOM 519 N LYS A 33 -5.209 -7.952 -7.456 1.00 14.22 N ATOM 520 CA LYS A 33 -5.201 -9.084 -6.626 1.00 14.00 C ATOM 521 C LYS A 33 -6.502 -9.384 -5.871 1.00 12.37 C ATOM 522 O LYS A 33 -7.005 -10.510 -5.895 1.00 12.17 O ATOM 523 CB LYS A 33 -3.994 -9.060 -5.674 1.00 18.62 C ATOM 524 CG LYS A 33 -3.726 -10.434 -5.014 1.00 24.00 C ATOM 525 CD LYS A 33 -2.418 -10.526 -4.088 1.00 27.61 C ATOM 526 CE LYS A 33 -1.126 -10.569 -4.834 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.048 -11.864 -5.585 1.00 30.06 N ATOM 0 H LYS A 33 -4.595 -7.208 -7.124 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.109 -9.920 -7.320 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.107 -8.748 -6.226 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.164 -8.315 -4.897 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.594 -10.700 -4.411 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.643 -11.183 -5.801 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.405 -9.668 -3.415 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.492 -11.418 -3.466 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.060 -9.728 -5.524 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.288 -10.482 -4.143 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.066 -12.034 -5.884 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.362 -12.642 -4.970 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.661 -11.817 -6.423 1.00 30.06 H new ATOM 541 N GLU A 34 -7.057 -8.287 -5.190 1.00 10.11 N ATOM 542 CA GLU A 34 -7.935 -8.470 -4.067 1.00 10.07 C ATOM 543 C GLU A 34 -9.283 -7.821 -4.352 1.00 9.32 C ATOM 544 O GLU A 34 -10.190 -8.024 -3.575 1.00 11.61 O ATOM 545 CB GLU A 34 -7.295 -7.907 -2.725 1.00 14.77 C ATOM 546 CG GLU A 34 -6.183 -8.843 -2.135 1.00 18.75 C ATOM 547 CD GLU A 34 -6.773 -10.148 -1.631 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.827 -10.184 -0.976 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.113 -11.166 -1.824 1.00 21.95 O ATOM 0 H GLU A 34 -6.882 -7.313 -5.436 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.086 -9.539 -3.920 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.869 -6.923 -2.918 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.081 -7.774 -1.982 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.435 -9.051 -2.900 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.671 -8.333 -1.319 1.00 18.75 H new ATOM 556 N GLY A 35 -9.383 -7.063 -5.463 1.00 7.22 N ATOM 557 CA GLY A 35 -10.638 -6.461 -5.850 1.00 6.29 C ATOM 558 C GLY A 35 -11.036 -5.169 -5.135 1.00 6.93 C ATOM 559 O GLY A 35 -12.169 -4.776 -5.140 1.00 7.41 O ATOM 0 H GLY A 35 -8.605 -6.865 -6.092 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.601 -6.259 -6.920 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.429 -7.194 -5.691 1.00 6.29 H new ATOM 563 N ILE A 36 -10.012 -4.518 -4.564 1.00 5.86 N ATOM 564 CA ILE A 36 -10.231 -3.316 -3.860 1.00 6.07 C ATOM 565 C ILE A 36 -9.743 -2.153 -4.710 1.00 6.36 C ATOM 566 O ILE A 36 -8.568 -2.070 -5.005 1.00 6.18 O ATOM 567 CB ILE A 36 -9.411 -3.237 -2.612 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.560 -4.446 -1.696 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.736 -1.987 -1.836 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.229 -4.611 -0.877 1.00 9.49 C ATOM 0 H ILE A 36 -9.041 -4.828 -4.594 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.295 -3.280 -3.628 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.375 -3.217 -2.950 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.406 -4.310 -1.022 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.760 -5.344 -2.281 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.127 -1.951 -0.932 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.525 -1.112 -2.451 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.791 -1.992 -1.563 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.314 -5.472 -0.214 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.396 -4.763 -1.563 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.052 -3.713 -0.285 1.00 9.49 H new ATOM 582 N PRO A 37 -10.569 -1.147 -5.074 1.00 8.65 N ATOM 583 CA PRO A 37 -10.152 -0.086 -5.963 1.00 9.18 C ATOM 584 C PRO A 37 -9.079 0.821 -5.287 1.00 9.85 C ATOM 585 O PRO A 37 -9.202 1.020 -4.094 1.00 8.51 O ATOM 586 CB PRO A 37 -11.407 0.732 -6.271 1.00 11.42 C ATOM 587 CG PRO A 37 -12.597 -0.205 -5.933 1.00 9.27 C ATOM 588 CD PRO A 37 -12.031 -1.253 -4.981 1.00 8.33 C ATOM 0 HA PRO A 37 -9.702 -0.495 -6.868 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.440 1.642 -5.672 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.431 1.037 -7.317 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.413 0.348 -5.468 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.999 -0.669 -6.833 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.370 -1.075 -3.960 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.367 -2.252 -5.258 1.00 8.33 H new ATOM 596 N PRO A 38 -8.142 1.407 -5.959 1.00 8.71 N ATOM 597 CA PRO A 38 -6.975 2.044 -5.353 1.00 9.08 C ATOM 598 C PRO A 38 -7.477 3.235 -4.618 1.00 9.28 C ATOM 599 O PRO A 38 -6.933 3.629 -3.606 1.00 6.50 O ATOM 600 CB PRO A 38 -6.026 2.269 -6.565 1.00 10.31 C ATOM 601 CG PRO A 38 -6.957 2.359 -7.709 1.00 10.81 C ATOM 602 CD PRO A 38 -8.010 1.293 -7.418 1.00 12.00 C ATOM 0 HA PRO A 38 -6.409 1.496 -4.600 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.437 3.179 -6.452 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.321 1.446 -6.683 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.404 3.351 -7.782 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.447 2.168 -8.653 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.950 1.493 -7.932 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.684 0.299 -7.725 1.00 12.00 H new ATOM 610 N ASP A 39 -8.578 3.867 -5.077 1.00 11.20 N ATOM 611 CA ASP A 39 -9.200 5.059 -4.547 1.00 14.96 C ATOM 612 C ASP A 39 -9.932 4.748 -3.203 1.00 13.99 C ATOM 613 O ASP A 39 -10.267 5.557 -2.347 1.00 13.75 O ATOM 614 CB ASP A 39 -10.194 5.720 -5.612 1.00 24.16 C ATOM 615 CG ASP A 39 -9.397 6.022 -6.829 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.660 7.047 -6.776 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.566 5.342 -7.860 1.00 34.22 O ATOM 0 H ASP A 39 -9.080 3.515 -5.892 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.414 5.786 -4.342 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.013 5.040 -5.847 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.640 6.629 -5.209 1.00 24.16 H new ATOM 622 N GLN A 40 -10.048 3.466 -2.932 1.00 11.60 N ATOM 623 CA GLN A 40 -10.483 2.954 -1.660 1.00 10.76 C ATOM 624 C GLN A 40 -9.464 2.414 -0.807 1.00 8.01 C ATOM 625 O GLN A 40 -9.728 1.919 0.291 1.00 8.96 O ATOM 626 CB GLN A 40 -11.582 1.782 -1.876 1.00 11.14 C ATOM 627 CG GLN A 40 -12.928 2.289 -2.330 1.00 14.85 C ATOM 628 CD GLN A 40 -14.082 1.391 -1.880 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.650 0.514 -2.568 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.528 1.692 -0.633 1.00 18.16 N ATOM 0 H GLN A 40 -9.836 2.735 -3.611 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.880 3.836 -1.158 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.204 1.073 -2.612 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.706 1.236 -0.941 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.083 3.295 -1.940 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.935 2.364 -3.417 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.056 2.409 -0.082 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.335 1.201 -0.248 1.00 18.16 H new ATOM 639 N GLN A 41 -8.196 2.515 -1.191 1.00 6.52 N ATOM 640 CA GLN A 41 -7.126 2.068 -0.367 1.00 3.87 C ATOM 641 C GLN A 41 -6.290 3.264 0.120 1.00 4.79 C ATOM 642 O GLN A 41 -5.876 4.133 -0.678 1.00 6.34 O ATOM 643 CB GLN A 41 -6.101 1.160 -1.172 1.00 4.20 C ATOM 644 CG GLN A 41 -6.748 -0.139 -1.688 1.00 3.20 C ATOM 645 CD GLN A 41 -5.651 -0.938 -2.427 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.500 -0.878 -2.023 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.148 -1.500 -3.531 1.00 7.13 N ATOM 0 H GLN A 41 -7.902 2.911 -2.084 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.590 1.516 0.450 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.704 1.725 -2.015 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.257 0.912 -0.529 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.155 -0.720 -0.861 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.578 0.085 -2.359 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.150 -1.457 -3.718 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.526 -1.972 -4.187 1.00 7.13 H new ATOM 656 N ARG A 42 -6.033 3.290 1.421 1.00 5.73 N ATOM 657 CA ARG A 42 -5.151 4.202 2.060 1.00 6.97 C ATOM 658 C ARG A 42 -4.113 3.268 2.674 1.00 7.15 C ATOM 659 O ARG A 42 -4.489 2.304 3.332 1.00 7.33 O ATOM 660 CB ARG A 42 -5.799 4.940 3.245 1.00 13.23 C ATOM 661 CG ARG A 42 -6.620 6.171 2.889 1.00 21.27 C ATOM 662 CD ARG A 42 -7.125 6.867 4.139 1.00 26.14 C ATOM 663 NE ARG A 42 -7.767 8.162 3.619 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.021 8.447 3.852 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.691 7.797 4.792 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.666 9.409 3.238 1.00 36.39 N ATOM 0 H ARG A 42 -6.465 2.636 2.073 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.799 4.956 1.356 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.442 4.239 3.777 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.012 5.239 3.937 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.012 6.861 2.304 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.464 5.881 2.263 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.849 6.251 4.673 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.312 7.077 4.833 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.201 8.816 3.078 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.228 7.070 5.338 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.670 8.023 4.970 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.188 9.978 2.539 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.646 9.588 3.459 1.00 36.39 H new ATOM 680 N LEU A 43 -2.820 3.620 2.433 1.00 4.65 N ATOM 681 CA LEU A 43 -1.766 2.813 2.906 1.00 3.51 C ATOM 682 C LEU A 43 -1.057 3.558 3.984 1.00 5.56 C ATOM 683 O LEU A 43 -0.810 4.767 3.942 1.00 4.19 O ATOM 684 CB LEU A 43 -0.735 2.377 1.802 1.00 3.74 C ATOM 685 CG LEU A 43 -1.337 1.256 0.886 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.500 1.223 -0.381 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.282 -0.179 1.480 1.00 6.41 C ATOM 0 H LEU A 43 -2.531 4.452 1.918 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.212 1.888 3.271 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.460 3.239 1.195 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.178 2.015 2.274 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.388 1.505 0.743 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.884 0.454 -1.051 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.550 2.193 -0.875 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.536 0.998 -0.127 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.722 -0.883 0.773 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.245 -0.455 1.669 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.841 -0.207 2.415 1.00 6.41 H new ATOM 699 N ILE A 44 -0.777 2.792 5.159 1.00 4.58 N ATOM 700 CA ILE A 44 -0.217 3.320 6.405 1.00 5.55 C ATOM 701 C ILE A 44 1.040 2.517 6.680 1.00 5.46 C ATOM 702 O ILE A 44 1.040 1.286 6.503 1.00 6.04 O ATOM 703 CB ILE A 44 -1.165 3.198 7.574 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.546 3.775 7.338 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.520 3.873 8.811 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.603 5.273 7.150 1.00 13.90 C ATOM 0 H ILE A 44 -0.957 1.789 5.205 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.018 4.385 6.290 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.323 2.131 7.731 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.973 3.299 6.455 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.181 3.508 8.183 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.195 3.792 9.663 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.422 3.378 9.046 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.333 4.925 8.595 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.636 5.580 6.988 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.213 5.767 8.040 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.001 5.554 6.286 1.00 13.90 H new ATOM 718 N PHE A 45 2.141 3.158 7.105 1.00 6.75 N ATOM 719 CA PHE A 45 3.286 2.434 7.566 1.00 4.70 C ATOM 720 C PHE A 45 3.916 3.466 8.513 1.00 6.34 C ATOM 721 O PHE A 45 3.886 4.684 8.345 1.00 5.45 O ATOM 722 CB PHE A 45 4.170 1.776 6.501 1.00 5.51 C ATOM 723 CG PHE A 45 5.558 1.288 6.892 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.824 0.008 7.399 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.662 2.132 6.552 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.182 -0.425 7.496 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.988 1.648 6.611 1.00 6.64 C ATOM 728 CZ PHE A 45 8.258 0.317 7.010 1.00 6.84 C ATOM 0 H PHE A 45 2.240 4.173 7.130 1.00 6.75 H new ATOM 0 HA PHE A 45 3.052 1.495 8.068 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.622 0.923 6.100 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.290 2.490 5.686 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.017 -0.639 7.710 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.480 3.152 6.246 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.385 -1.374 7.969 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.806 2.302 6.348 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.250 -0.104 6.941 1.00 6.84 H new ATOM 738 N ALA A 46 4.531 2.899 9.586 1.00 6.53 N ATOM 739 CA ALA A 46 4.989 3.669 10.696 1.00 7.15 C ATOM 740 C ALA A 46 3.963 4.620 11.309 1.00 9.00 C ATOM 741 O ALA A 46 4.340 5.672 11.844 1.00 11.15 O ATOM 742 CB ALA A 46 6.302 4.395 10.261 1.00 8.99 C ATOM 0 H ALA A 46 4.706 1.898 9.673 1.00 6.53 H new ATOM 0 HA ALA A 46 5.180 2.981 11.519 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.678 4.994 11.090 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.051 3.655 9.979 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.094 5.044 9.410 1.00 8.99 H new ATOM 748 N GLY A 47 2.641 4.365 11.225 1.00 9.35 N ATOM 749 CA GLY A 47 1.578 5.279 11.691 1.00 11.68 C ATOM 750 C GLY A 47 1.290 6.458 10.779 1.00 11.14 C ATOM 751 O GLY A 47 0.366 7.149 11.102 1.00 13.93 O ATOM 0 H GLY A 47 2.276 3.501 10.824 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.659 4.706 11.818 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.855 5.660 12.674 1.00 11.68 H new ATOM 755 N LYS A 48 2.027 6.645 9.683 1.00 10.47 N ATOM 756 CA LYS A 48 1.936 7.682 8.732 1.00 8.82 C ATOM 757 C LYS A 48 1.414 7.202 7.382 1.00 7.68 C ATOM 758 O LYS A 48 1.736 6.146 6.864 1.00 6.47 O ATOM 759 CB LYS A 48 3.318 8.350 8.682 1.00 9.74 C ATOM 760 CG LYS A 48 3.749 8.968 10.020 1.00 14.14 C ATOM 761 CD LYS A 48 5.212 9.233 10.156 1.00 16.32 C ATOM 762 CE LYS A 48 5.800 9.149 11.605 1.00 20.04 C ATOM 763 NZ LYS A 48 5.949 7.737 12.104 1.00 23.92 N ATOM 0 H LYS A 48 2.770 5.989 9.443 1.00 10.47 H new ATOM 0 HA LYS A 48 1.189 8.420 9.024 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.059 7.611 8.377 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.310 9.127 7.918 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.212 9.906 10.158 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.440 8.302 10.826 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.748 8.522 9.527 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.418 10.228 9.760 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.774 9.639 11.624 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.152 9.701 12.286 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.908 7.730 13.143 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.179 7.151 11.723 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.863 7.353 11.791 1.00 23.92 H new ATOM 777 N GLN A 49 0.589 8.067 6.775 1.00 8.89 N ATOM 778 CA GLN A 49 -0.107 7.786 5.572 1.00 7.18 C ATOM 779 C GLN A 49 0.856 7.965 4.377 1.00 8.23 C ATOM 780 O GLN A 49 1.467 8.966 4.144 1.00 9.70 O ATOM 781 CB GLN A 49 -1.454 8.537 5.260 1.00 11.67 C ATOM 782 CG GLN A 49 -2.391 7.803 4.265 1.00 15.82 C ATOM 783 CD GLN A 49 -3.702 8.471 3.980 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.183 8.404 2.860 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.336 9.159 4.916 1.00 20.67 N ATOM 0 H GLN A 49 0.402 9.000 7.141 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.441 6.761 5.732 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.991 8.694 6.195 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.220 9.523 4.858 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.859 7.676 3.322 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.592 6.805 4.655 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.944 9.222 5.856 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.216 9.626 4.698 1.00 20.67 H new ATOM 794 N LEU A 50 0.957 6.882 3.588 1.00 6.51 N ATOM 795 CA LEU A 50 1.907 6.813 2.507 1.00 7.41 C ATOM 796 C LEU A 50 1.336 7.564 1.314 1.00 8.27 C ATOM 797 O LEU A 50 0.116 7.441 1.016 1.00 8.34 O ATOM 798 CB LEU A 50 2.229 5.402 2.094 1.00 7.13 C ATOM 799 CG LEU A 50 2.751 4.513 3.233 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.502 3.366 2.631 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.689 5.232 4.267 1.00 9.11 C ATOM 0 H LEU A 50 0.381 6.047 3.694 1.00 6.51 H new ATOM 0 HA LEU A 50 2.837 7.261 2.857 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.333 4.945 1.674 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.975 5.430 1.300 1.00 7.13 H new ATOM 0 HG LEU A 50 1.871 4.200 3.795 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.881 2.722 3.425 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.835 2.793 1.986 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.337 3.747 2.043 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.003 4.520 5.030 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.567 5.623 3.752 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.149 6.054 4.738 1.00 9.11 H new ATOM 813 N GLU A 51 2.098 8.463 0.686 1.00 9.43 N ATOM 814 CA GLU A 51 1.533 9.349 -0.305 1.00 11.90 C ATOM 815 C GLU A 51 1.838 8.913 -1.693 1.00 11.49 C ATOM 816 O GLU A 51 2.978 8.463 -1.992 1.00 9.88 O ATOM 817 CB GLU A 51 2.109 10.776 -0.081 1.00 16.56 C ATOM 818 CG GLU A 51 1.321 11.919 -0.781 1.00 26.06 C ATOM 819 CD GLU A 51 1.881 13.253 -0.227 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.019 13.261 0.369 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.214 14.326 -0.415 1.00 32.13 O ATOM 0 H GLU A 51 3.097 8.588 0.852 1.00 9.43 H new ATOM 0 HA GLU A 51 0.449 9.337 -0.189 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.136 10.977 0.990 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.140 10.795 -0.435 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.444 11.867 -1.863 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.254 11.834 -0.578 1.00 26.06 H new ATOM 828 N ASP A 52 0.764 8.996 -2.508 1.00 12.71 N ATOM 829 CA ASP A 52 0.598 8.422 -3.836 1.00 16.56 C ATOM 830 C ASP A 52 1.777 8.592 -4.846 1.00 15.83 C ATOM 831 O ASP A 52 2.253 7.587 -5.451 1.00 17.21 O ATOM 832 CB ASP A 52 -0.800 8.915 -4.459 1.00 21.05 C ATOM 833 CG ASP A 52 -1.924 8.669 -3.431 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.516 7.584 -3.325 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.132 9.595 -2.631 1.00 25.82 O ATOM 0 H ASP A 52 -0.069 9.510 -2.219 1.00 12.71 H new ATOM 0 HA ASP A 52 0.599 7.344 -3.673 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.747 9.974 -4.712 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.011 8.377 -5.383 1.00 21.05 H new ATOM 840 N GLY A 53 2.255 9.851 -4.994 1.00 15.00 N ATOM 841 CA GLY A 53 3.329 10.314 -5.867 1.00 11.77 C ATOM 842 C GLY A 53 4.739 9.910 -5.271 1.00 11.10 C ATOM 843 O GLY A 53 5.721 10.258 -5.922 1.00 11.25 O ATOM 0 H GLY A 53 1.858 10.622 -4.456 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.210 9.882 -6.861 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.272 11.397 -5.981 1.00 11.77 H new ATOM 847 N ARG A 54 4.921 9.303 -4.099 1.00 8.53 N ATOM 848 CA ARG A 54 6.214 8.950 -3.573 1.00 9.05 C ATOM 849 C ARG A 54 6.470 7.514 -3.784 1.00 8.96 C ATOM 850 O ARG A 54 5.574 6.829 -4.273 1.00 11.60 O ATOM 851 CB ARG A 54 6.248 9.247 -2.034 1.00 7.97 C ATOM 852 CG ARG A 54 5.766 10.690 -1.744 1.00 9.62 C ATOM 853 CD ARG A 54 6.018 11.325 -0.307 1.00 12.20 C ATOM 854 NE ARG A 54 5.757 12.827 -0.315 1.00 18.23 N ATOM 855 CZ ARG A 54 6.468 13.797 -0.902 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.554 13.585 -1.659 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.925 14.999 -0.853 1.00 23.38 N ATOM 0 H ARG A 54 4.149 9.043 -3.485 1.00 8.53 H new ATOM 0 HA ARG A 54 6.976 9.536 -4.086 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.614 8.534 -1.507 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.261 9.114 -1.655 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.236 11.345 -2.478 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.693 10.720 -1.931 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.369 10.844 0.425 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.045 11.133 0.003 1.00 12.20 H new ATOM 0 HE ARG A 54 4.929 13.134 0.196 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.887 12.634 -1.818 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.047 14.375 -2.076 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.026 15.134 -0.391 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.404 15.793 -1.278 1.00 23.38 H new ATOM 871 N THR A 55 7.654 7.080 -3.494 1.00 9.05 N ATOM 872 CA THR A 55 8.077 5.681 -3.607 1.00 9.03 C ATOM 873 C THR A 55 8.371 5.063 -2.238 1.00 8.15 C ATOM 874 O THR A 55 8.530 5.730 -1.187 1.00 5.91 O ATOM 875 CB THR A 55 9.385 5.555 -4.476 1.00 11.15 C ATOM 876 OG1 THR A 55 10.532 6.125 -3.911 1.00 11.95 O ATOM 877 CG2 THR A 55 9.138 6.288 -5.815 1.00 11.71 C ATOM 0 H THR A 55 8.395 7.695 -3.158 1.00 9.05 H new ATOM 0 HA THR A 55 7.250 5.151 -4.080 1.00 9.03 H new ATOM 0 HB THR A 55 9.575 4.486 -4.575 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.482 7.101 -3.984 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.029 6.217 -6.438 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.296 5.828 -6.332 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.914 7.337 -5.620 1.00 11.71 H new ATOM 885 N LEU A 56 8.476 3.766 -2.261 1.00 6.91 N ATOM 886 CA LEU A 56 8.994 2.905 -1.193 1.00 8.29 C ATOM 887 C LEU A 56 10.395 3.313 -0.650 1.00 8.05 C ATOM 888 O LEU A 56 10.604 3.465 0.565 1.00 10.17 O ATOM 889 CB LEU A 56 8.886 1.414 -1.635 1.00 6.60 C ATOM 890 CG LEU A 56 7.389 0.822 -1.748 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.442 -0.468 -2.527 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.759 0.571 -0.339 1.00 8.64 C ATOM 0 H LEU A 56 8.186 3.227 -3.077 1.00 6.91 H new ATOM 0 HA LEU A 56 8.363 3.047 -0.316 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.373 1.306 -2.604 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.446 0.803 -0.927 1.00 6.60 H new ATOM 0 HG LEU A 56 6.760 1.551 -2.259 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.438 -0.883 -2.613 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.842 -0.276 -3.523 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.085 -1.180 -2.009 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.751 0.173 -0.457 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.370 -0.145 0.211 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.716 1.510 0.213 1.00 8.64 H new ATOM 904 N SER A 57 11.314 3.653 -1.582 1.00 8.92 N ATOM 905 CA SER A 57 12.638 4.088 -1.191 1.00 9.00 C ATOM 906 C SER A 57 12.640 5.363 -0.428 1.00 9.44 C ATOM 907 O SER A 57 13.399 5.561 0.500 1.00 10.91 O ATOM 908 CB SER A 57 13.636 4.306 -2.391 1.00 10.32 C ATOM 909 OG SER A 57 15.015 4.479 -1.988 1.00 13.59 O ATOM 0 H SER A 57 11.150 3.630 -2.589 1.00 8.92 H new ATOM 0 HA SER A 57 12.973 3.256 -0.572 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.570 3.451 -3.064 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.321 5.183 -2.957 1.00 10.32 H new ATOM 0 HG SER A 57 15.574 4.607 -2.782 1.00 13.59 H new ATOM 915 N ASP A 58 11.650 6.251 -0.708 1.00 9.11 N ATOM 916 CA ASP A 58 11.510 7.585 -0.093 1.00 7.91 C ATOM 917 C ASP A 58 11.170 7.515 1.384 1.00 9.12 C ATOM 918 O ASP A 58 11.590 8.291 2.231 1.00 8.61 O ATOM 919 CB ASP A 58 10.479 8.484 -0.843 1.00 8.41 C ATOM 920 CG ASP A 58 10.978 8.815 -2.268 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.148 9.239 -2.505 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.082 8.629 -3.174 1.00 11.70 O ATOM 0 H ASP A 58 10.913 6.048 -1.384 1.00 9.11 H new ATOM 0 HA ASP A 58 12.492 8.050 -0.187 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.517 7.974 -0.898 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.319 9.406 -0.285 1.00 8.41 H new ATOM 927 N TYR A 59 10.270 6.610 1.746 1.00 7.97 N ATOM 928 CA TYR A 59 9.705 6.266 3.042 1.00 8.45 C ATOM 929 C TYR A 59 10.576 5.194 3.712 1.00 10.98 C ATOM 930 O TYR A 59 10.296 4.743 4.808 1.00 12.95 O ATOM 931 CB TYR A 59 8.239 5.724 2.866 1.00 7.94 C ATOM 932 CG TYR A 59 7.213 6.817 2.833 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.967 7.538 4.003 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.330 6.999 1.781 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.950 8.491 4.050 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.284 7.981 1.844 1.00 6.52 C ATOM 937 CZ TYR A 59 5.087 8.747 2.981 1.00 6.76 C ATOM 938 OH TYR A 59 4.068 9.693 2.927 1.00 7.63 O ATOM 0 H TYR A 59 9.861 6.013 1.027 1.00 7.97 H new ATOM 0 HA TYR A 59 9.679 7.158 3.668 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.178 5.148 1.943 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.009 5.041 3.684 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.570 7.356 4.880 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.430 6.390 0.895 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.823 9.060 4.959 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.639 8.125 0.989 1.00 6.52 H new ATOM 0 HH TYR A 59 3.265 9.334 3.360 1.00 7.63 H new ATOM 948 N ASN A 60 11.643 4.812 3.056 1.00 12.38 N ATOM 949 CA ASN A 60 12.675 3.909 3.532 1.00 13.94 C ATOM 950 C ASN A 60 12.128 2.496 3.768 1.00 14.16 C ATOM 951 O ASN A 60 12.290 1.961 4.862 1.00 14.26 O ATOM 952 CB ASN A 60 13.336 4.508 4.734 1.00 19.23 C ATOM 953 CG ASN A 60 14.684 3.826 4.998 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.297 3.290 4.075 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.119 3.756 6.274 1.00 24.09 N ATOM 0 H ASN A 60 11.831 5.143 2.110 1.00 12.38 H new ATOM 0 HA ASN A 60 13.439 3.786 2.764 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.486 5.577 4.580 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.689 4.399 5.605 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.976 3.249 6.493 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.590 4.210 7.019 1.00 24.09 H new ATOM 962 N ILE A 61 11.505 1.861 2.761 1.00 11.08 N ATOM 963 CA ILE A 61 10.835 0.572 2.868 1.00 11.78 C ATOM 964 C ILE A 61 11.619 -0.527 2.154 1.00 13.74 C ATOM 965 O ILE A 61 11.749 -0.464 0.973 1.00 14.60 O ATOM 966 CB ILE A 61 9.391 0.640 2.454 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.646 1.703 3.328 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.680 -0.731 2.444 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.237 2.077 2.902 1.00 11.42 C ATOM 0 H ILE A 61 11.457 2.253 1.820 1.00 11.08 H new ATOM 0 HA ILE A 61 10.818 0.300 3.923 1.00 11.78 H new ATOM 0 HB ILE A 61 9.361 0.959 1.412 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.603 1.331 4.352 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.248 2.611 3.344 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.643 -0.601 2.135 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.185 -1.398 1.745 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.709 -1.163 3.444 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.834 2.821 3.590 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.259 2.490 1.893 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.605 1.189 2.917 1.00 11.42 H new ATOM 981 N GLN A 62 12.204 -1.450 2.956 1.00 13.97 N ATOM 982 CA GLN A 62 13.060 -2.458 2.449 1.00 15.52 C ATOM 983 C GLN A 62 12.380 -3.736 2.595 1.00 13.94 C ATOM 984 O GLN A 62 11.272 -3.801 3.190 1.00 12.15 O ATOM 985 CB GLN A 62 14.442 -2.411 3.158 1.00 19.53 C ATOM 986 CG GLN A 62 14.970 -0.967 3.337 1.00 26.38 C ATOM 987 CD GLN A 62 16.331 -0.784 4.166 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.378 -0.239 5.249 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.407 -1.142 3.489 1.00 32.71 N ATOM 0 H GLN A 62 12.072 -1.485 3.967 1.00 13.97 H new ATOM 0 HA GLN A 62 13.271 -2.300 1.391 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.362 -2.888 4.135 1.00 19.53 H new ATOM 0 HB3 GLN A 62 15.163 -2.988 2.579 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.116 -0.535 2.347 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.193 -0.381 3.829 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.310 -1.598 2.582 1.00 32.71 H new ATOM 0 HE22 GLN A 62 18.335 -0.963 3.874 1.00 32.71 H new ATOM 998 N LYS A 63 12.923 -4.819 2.025 1.00 11.73 N ATOM 999 CA LYS A 63 12.438 -6.168 2.019 1.00 11.97 C ATOM 1000 C LYS A 63 11.668 -6.666 3.251 1.00 10.41 C ATOM 1001 O LYS A 63 12.077 -6.453 4.383 1.00 9.59 O ATOM 1002 CB LYS A 63 13.558 -7.221 1.694 1.00 13.73 C ATOM 1003 CG LYS A 63 14.703 -7.292 2.697 1.00 16.98 C ATOM 1004 CD LYS A 63 15.799 -8.204 2.222 1.00 20.19 C ATOM 1005 CE LYS A 63 15.493 -9.699 2.258 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.704 -10.451 1.875 1.00 25.97 N ATOM 0 H LYS A 63 13.800 -4.744 1.510 1.00 11.73 H new ATOM 0 HA LYS A 63 11.703 -6.097 1.217 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.097 -8.206 1.625 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.972 -6.993 0.712 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.106 -6.293 2.861 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.325 -7.645 3.657 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.053 -7.931 1.198 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.685 -8.021 2.830 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.169 -9.992 3.257 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.675 -9.932 1.576 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.501 -11.471 1.898 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.993 -10.177 0.914 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.472 -10.236 2.543 1.00 25.97 H new ATOM 1020 N GLU A 64 10.521 -7.411 3.109 1.00 10.04 N ATOM 1021 CA GLU A 64 9.734 -8.123 4.160 1.00 10.94 C ATOM 1022 C GLU A 64 8.960 -7.305 5.144 1.00 9.74 C ATOM 1023 O GLU A 64 8.353 -7.799 6.080 1.00 9.42 O ATOM 1024 CB GLU A 64 10.552 -9.187 4.933 1.00 18.31 C ATOM 1025 CG GLU A 64 11.306 -10.130 4.014 1.00 24.16 C ATOM 1026 CD GLU A 64 12.145 -11.217 4.714 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.075 -10.835 5.484 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.842 -12.425 4.478 1.00 31.72 O ATOM 0 H GLU A 64 10.098 -7.534 2.189 1.00 10.04 H new ATOM 0 HA GLU A 64 8.983 -8.594 3.526 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.260 -8.686 5.592 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.880 -9.765 5.567 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.587 -10.619 3.357 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.967 -9.539 3.380 1.00 24.16 H new ATOM 1035 N SER A 65 8.834 -5.996 4.842 1.00 6.85 N ATOM 1036 CA SER A 65 8.041 -5.038 5.597 1.00 6.90 C ATOM 1037 C SER A 65 6.553 -5.366 5.539 1.00 4.72 C ATOM 1038 O SER A 65 6.150 -5.877 4.514 1.00 3.91 O ATOM 1039 CB SER A 65 8.090 -3.574 5.023 1.00 7.28 C ATOM 1040 OG SER A 65 9.431 -3.152 4.921 1.00 10.56 O ATOM 0 H SER A 65 9.301 -5.576 4.038 1.00 6.85 H new ATOM 0 HA SER A 65 8.474 -5.100 6.595 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.612 -3.540 4.044 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.534 -2.899 5.673 1.00 7.28 H new ATOM 0 HG SER A 65 9.807 -3.460 4.070 1.00 10.56 H new ATOM 1046 N THR A 66 5.844 -5.149 6.649 1.00 4.48 N ATOM 1047 CA THR A 66 4.382 -5.268 6.704 1.00 3.80 C ATOM 1048 C THR A 66 3.819 -3.822 6.676 1.00 4.60 C ATOM 1049 O THR A 66 4.067 -3.029 7.613 1.00 5.33 O ATOM 1050 CB THR A 66 3.927 -5.953 7.965 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.373 -7.290 8.071 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.388 -5.995 8.132 1.00 3.40 C ATOM 0 H THR A 66 6.267 -4.885 7.539 1.00 4.48 H new ATOM 0 HA THR A 66 4.027 -5.866 5.865 1.00 3.80 H new ATOM 0 HB THR A 66 4.375 -5.336 8.744 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.047 -7.678 8.910 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.137 -6.503 9.063 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.997 -4.978 8.157 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.946 -6.533 7.294 1.00 3.40 H new ATOM 1060 N LEU A 67 3.129 -3.465 5.584 1.00 4.17 N ATOM 1061 CA LEU A 67 2.480 -2.175 5.485 1.00 3.85 C ATOM 1062 C LEU A 67 1.035 -2.417 5.887 1.00 3.80 C ATOM 1063 O LEU A 67 0.666 -3.616 6.017 1.00 5.54 O ATOM 1064 CB LEU A 67 2.523 -1.572 4.010 1.00 7.18 C ATOM 1065 CG LEU A 67 3.935 -1.699 3.393 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.903 -1.079 1.963 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.932 -1.027 4.271 1.00 11.66 C ATOM 0 H LEU A 67 3.013 -4.060 4.763 1.00 4.17 H new ATOM 0 HA LEU A 67 2.991 -1.453 6.121 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.801 -2.092 3.381 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.227 -0.523 4.035 1.00 7.18 H new ATOM 0 HG LEU A 67 4.232 -2.745 3.313 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.891 -1.159 1.510 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.178 -1.615 1.350 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.617 -0.029 2.028 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.925 -1.120 3.831 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.676 0.028 4.371 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.926 -1.497 5.255 1.00 11.66 H new ATOM 1079 N HIS A 68 0.190 -1.380 6.129 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.183 -1.608 6.579 1.00 4.17 C ATOM 1081 C HIS A 68 -2.129 -0.974 5.631 1.00 5.32 C ATOM 1082 O HIS A 68 -1.911 0.121 5.077 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.397 -0.953 7.911 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.444 -1.592 8.878 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.651 -1.007 9.481 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.479 -2.837 9.430 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.249 -1.983 10.235 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.607 -3.116 10.249 1.00 16.30 N ATOM 0 H HIS A 68 0.443 -0.398 6.018 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.349 -2.683 6.641 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.217 0.120 7.845 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.427 -1.084 8.243 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.277 -3.541 9.248 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.173 -1.826 10.771 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.841 -3.982 10.735 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.191 -1.734 5.377 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.204 -1.281 4.477 1.00 3.97 C ATOM 1098 C LEU A 69 -5.483 -0.847 5.138 1.00 5.07 C ATOM 1099 O LEU A 69 -6.129 -1.473 6.001 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.463 -2.353 3.312 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.331 -1.829 2.213 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.081 -2.671 0.929 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.795 -1.769 2.547 1.00 9.96 C ATOM 0 H LEU A 69 -3.356 -2.654 5.785 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.808 -0.370 4.028 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.506 -2.664 2.894 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.927 -3.241 3.741 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.047 -0.789 2.052 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.709 -2.297 0.121 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.033 -2.592 0.640 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.325 -3.715 1.125 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.347 -1.377 1.693 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -7.155 -2.770 2.784 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.946 -1.116 3.407 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.860 0.428 4.887 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.074 1.055 5.540 1.00 6.26 C ATOM 1117 C VAL A 70 -8.134 1.398 4.485 1.00 9.22 C ATOM 1118 O VAL A 70 -7.847 2.085 3.526 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.698 2.367 6.253 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.914 3.011 6.923 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.661 2.036 7.331 1.00 8.54 C ATOM 0 H VAL A 70 -5.362 1.049 4.250 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.462 0.332 6.257 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.306 3.069 5.517 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.611 3.935 7.416 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.670 3.233 6.169 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.329 2.325 7.661 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.375 2.949 7.854 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.088 1.329 8.042 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.780 1.594 6.865 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.353 0.896 4.569 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.418 1.224 3.649 1.00 16.06 C ATOM 1133 C LEU A 71 -11.044 2.581 3.672 1.00 18.09 C ATOM 1134 O LEU A 71 -11.456 3.075 4.701 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.501 0.149 3.754 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.510 0.188 2.533 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.904 -0.525 1.278 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.830 -0.481 2.973 1.00 19.57 C ATOM 0 H LEU A 71 -9.632 0.236 5.295 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.900 1.253 2.691 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.031 -0.833 3.802 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.054 0.284 4.684 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.701 1.222 2.246 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.618 -0.483 0.456 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.982 -0.023 0.984 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.689 -1.566 1.519 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.540 -0.465 2.146 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.635 -1.513 3.264 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.248 0.062 3.821 1.00 19.57 H new