USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 130:sc= 0.991 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.856 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 175:sc= 1.11 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 141:sc= 1.13 USER MOD Set 3.1: A 7 THR OG1 : rot 139:sc= 0.955 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.586 USER MOD Single : A 1 MET CE :methyl -163:sc= -0.803 (180deg=-0.987) USER MOD Single : A 1 MET N :NH3+ 151:sc= 1.23 (180deg=1.16) USER MOD Single : A 2 GLN : amide:sc= -0.16 K(o=-0.16,f=-3.2!) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 1.13 (180deg=0.455) USER MOD Single : A 14 THR OG1 : rot -86:sc= 0.0357 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.413 K(o=0.41,f=-0.47) USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= 1.02 (180deg=-0.609!) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 1.18 (180deg=1.16) USER MOD Single : A 31 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.511 K(o=-0.51,f=-3.8!) USER MOD Single : A 41 GLN : amide:sc= -0.11 K(o=-0.11,f=-4.4!) 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 59 TYR OH : rot 30:sc= 0.358 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) 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 79:sc= 1.27 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 11.629 -7.172 -4.962 1.00 9.67 N ATOM 2 CA MET A 1 11.531 -7.513 -3.496 1.00 10.38 C ATOM 3 C MET A 1 10.016 -7.784 -2.998 1.00 9.62 C ATOM 4 O MET A 1 9.069 -7.236 -3.585 1.00 9.62 O ATOM 5 CB MET A 1 12.128 -6.370 -2.633 1.00 13.77 C ATOM 6 CG MET A 1 11.217 -5.119 -2.374 1.00 16.29 C ATOM 7 SD MET A 1 12.107 -3.765 -1.500 1.00 17.17 S ATOM 8 CE MET A 1 10.569 -2.985 -0.950 1.00 16.11 C ATOM 0 H1 MET A 1 12.454 -6.560 -5.122 1.00 9.67 H new ATOM 0 H2 MET A 1 11.734 -8.046 -5.515 1.00 9.67 H new ATOM 0 H3 MET A 1 10.766 -6.675 -5.261 1.00 9.67 H new ATOM 0 HA MET A 1 12.096 -8.436 -3.371 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.411 -6.788 -1.667 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.045 -6.027 -3.113 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.839 -4.746 -3.326 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.351 -5.420 -1.784 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.772 -1.960 -0.638 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.851 -2.979 -1.770 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.157 -3.545 -0.110 1.00 16.11 H new ATOM 20 N GLN A 2 9.741 -8.522 -1.909 1.00 9.27 N ATOM 21 CA GLN A 2 8.398 -8.785 -1.463 1.00 9.07 C ATOM 22 C GLN A 2 8.160 -7.839 -0.355 1.00 8.72 C ATOM 23 O GLN A 2 9.088 -7.393 0.313 1.00 8.22 O ATOM 24 CB GLN A 2 8.243 -10.274 -1.031 1.00 14.46 C ATOM 25 CG GLN A 2 8.513 -11.208 -2.161 1.00 17.01 C ATOM 26 CD GLN A 2 8.362 -12.602 -1.516 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.393 -12.844 -0.829 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.393 -13.456 -1.666 1.00 19.49 N ATOM 0 H GLN A 2 10.460 -8.946 -1.323 1.00 9.27 H new ATOM 0 HA GLN A 2 7.660 -8.640 -2.252 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.928 -10.488 -0.211 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.234 -10.440 -0.655 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.806 -11.065 -2.978 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.511 -11.062 -2.573 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.184 -13.201 -2.257 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.382 -14.357 -1.189 1.00 19.49 H new ATOM 37 N ILE A 3 6.858 -7.454 -0.112 1.00 5.87 N ATOM 38 CA ILE A 3 6.447 -6.562 0.982 1.00 5.07 C ATOM 39 C ILE A 3 5.143 -7.131 1.325 1.00 4.01 C ATOM 40 O ILE A 3 4.414 -7.790 0.510 1.00 4.61 O ATOM 41 CB ILE A 3 6.271 -5.063 0.736 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.488 -4.729 -0.510 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.649 -4.353 0.665 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.948 -3.301 -0.505 1.00 10.83 C ATOM 0 H ILE A 3 6.076 -7.769 -0.687 1.00 5.87 H new ATOM 0 HA ILE A 3 7.248 -6.545 1.721 1.00 5.07 H new ATOM 0 HB ILE A 3 5.692 -4.702 1.586 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.126 -4.868 -1.383 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.656 -5.427 -0.609 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.501 -3.288 0.489 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.180 -4.495 1.606 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.235 -4.777 -0.150 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.394 -3.118 -1.426 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.286 -3.165 0.350 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.778 -2.598 -0.436 1.00 10.83 H new ATOM 56 N PHE A 4 4.710 -6.889 2.599 1.00 4.55 N ATOM 57 CA PHE A 4 3.437 -7.535 3.097 1.00 4.68 C ATOM 58 C PHE A 4 2.343 -6.563 3.561 1.00 5.30 C ATOM 59 O PHE A 4 2.571 -5.694 4.408 1.00 5.58 O ATOM 60 CB PHE A 4 3.659 -8.304 4.428 1.00 4.83 C ATOM 61 CG PHE A 4 4.625 -9.384 4.266 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.332 -10.542 3.513 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.827 -9.359 4.956 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.260 -11.581 3.401 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.727 -10.422 4.853 1.00 10.61 C ATOM 66 CZ PHE A 4 6.439 -11.530 4.113 1.00 8.90 C ATOM 0 H PHE A 4 5.186 -6.288 3.272 1.00 4.55 H new ATOM 0 HA PHE A 4 3.152 -8.127 2.228 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.009 -7.613 5.195 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.710 -8.712 4.776 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.377 -10.626 3.016 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.070 -8.510 5.578 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.053 -12.423 2.757 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.673 -10.365 5.371 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.129 -12.361 4.085 1.00 8.90 H new ATOM 76 N VAL A 5 1.117 -6.597 3.024 1.00 4.44 N ATOM 77 CA VAL A 5 -0.004 -5.689 3.288 1.00 3.87 C ATOM 78 C VAL A 5 -1.012 -6.336 4.180 1.00 4.93 C ATOM 79 O VAL A 5 -1.704 -7.242 3.741 1.00 6.84 O ATOM 80 CB VAL A 5 -0.675 -5.179 1.975 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.746 -4.128 2.333 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.314 -4.429 1.025 1.00 9.13 C ATOM 0 H VAL A 5 0.865 -7.314 2.343 1.00 4.44 H new ATOM 0 HA VAL A 5 0.405 -4.817 3.798 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.067 -6.067 1.479 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.220 -3.766 1.421 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.499 -4.581 2.978 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.277 -3.293 2.854 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.218 -4.101 0.132 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.726 -3.562 1.540 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.124 -5.100 0.740 1.00 9.13 H new ATOM 92 N LYS A 6 -1.198 -5.786 5.427 1.00 6.04 N ATOM 93 CA LYS A 6 -2.194 -6.342 6.327 1.00 6.12 C ATOM 94 C LYS A 6 -3.491 -5.627 6.181 1.00 6.57 C ATOM 95 O LYS A 6 -3.569 -4.374 6.348 1.00 5.76 O ATOM 96 CB LYS A 6 -1.784 -6.195 7.840 1.00 7.45 C ATOM 97 CG LYS A 6 -0.385 -6.796 8.100 1.00 11.12 C ATOM 98 CD LYS A 6 -0.328 -8.337 8.227 1.00 14.54 C ATOM 99 CE LYS A 6 1.077 -8.826 8.164 1.00 18.84 C ATOM 100 NZ LYS A 6 1.107 -10.284 8.367 1.00 20.55 N ATOM 0 H LYS A 6 -0.678 -4.989 5.794 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.276 -7.395 6.059 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.788 -5.142 8.120 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.520 -6.695 8.469 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.277 -6.492 7.289 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.013 -6.360 9.016 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.782 -8.645 9.169 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.912 -8.793 7.428 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.516 -8.575 7.199 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.679 -8.331 8.926 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.078 -10.633 8.238 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.784 -10.507 9.330 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.480 -10.744 7.676 1.00 20.55 H new ATOM 114 N THR A 7 -4.532 -6.324 5.771 1.00 7.41 N ATOM 115 CA THR A 7 -5.911 -5.916 5.702 1.00 7.48 C ATOM 116 C THR A 7 -6.675 -5.740 7.013 1.00 8.75 C ATOM 117 O THR A 7 -6.193 -6.163 8.088 1.00 8.58 O ATOM 118 CB THR A 7 -6.753 -6.738 4.793 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.246 -7.922 5.354 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.988 -7.155 3.498 1.00 9.17 C ATOM 0 H THR A 7 -4.416 -7.284 5.447 1.00 7.41 H new ATOM 0 HA THR A 7 -5.760 -4.917 5.293 1.00 7.48 H new ATOM 0 HB THR A 7 -7.589 -6.073 4.576 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.175 -8.056 5.072 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.643 -7.754 2.865 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.677 -6.262 2.956 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.109 -7.741 3.767 1.00 9.17 H new ATOM 128 N LEU A 8 -7.823 -5.075 6.978 1.00 9.84 N ATOM 129 CA LEU A 8 -8.775 -4.999 8.043 1.00 14.15 C ATOM 130 C LEU A 8 -9.414 -6.306 8.326 1.00 17.37 C ATOM 131 O LEU A 8 -9.860 -6.517 9.456 1.00 17.01 O ATOM 132 CB LEU A 8 -9.883 -3.867 7.683 1.00 16.63 C ATOM 133 CG LEU A 8 -9.353 -2.406 7.384 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.402 -1.648 6.592 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.070 -1.741 8.750 1.00 18.59 C ATOM 0 H LEU A 8 -8.117 -4.551 6.154 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.248 -4.719 8.955 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.444 -4.208 6.813 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.587 -3.808 8.513 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.441 -2.413 6.788 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.042 -0.640 6.383 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.594 -2.167 5.653 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.324 -1.591 7.170 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.701 -0.728 8.592 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.989 -1.705 9.335 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.320 -2.320 9.288 1.00 18.59 H new ATOM 147 N THR A 9 -9.460 -7.197 7.351 1.00 18.33 N ATOM 148 CA THR A 9 -10.057 -8.510 7.382 1.00 19.24 C ATOM 149 C THR A 9 -9.004 -9.532 7.761 1.00 19.48 C ATOM 150 O THR A 9 -9.315 -10.739 7.712 1.00 23.14 O ATOM 151 CB THR A 9 -10.837 -8.892 6.078 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.003 -8.744 4.944 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.004 -7.882 6.104 1.00 19.70 C ATOM 0 H THR A 9 -9.043 -6.998 6.442 1.00 18.33 H new ATOM 0 HA THR A 9 -10.832 -8.500 8.148 1.00 19.24 H new ATOM 0 HB THR A 9 -11.178 -9.926 6.029 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.502 -8.987 4.137 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.641 -8.039 5.233 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.589 -8.026 7.012 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.607 -6.867 6.085 1.00 19.70 H new ATOM 161 N GLY A 10 -7.805 -9.033 8.243 1.00 19.43 N ATOM 162 CA GLY A 10 -6.921 -9.884 9.006 1.00 18.74 C ATOM 163 C GLY A 10 -5.997 -10.658 8.138 1.00 17.62 C ATOM 164 O GLY A 10 -5.257 -11.525 8.573 1.00 19.74 O ATOM 0 H GLY A 10 -7.474 -8.078 8.103 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.341 -9.274 9.698 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.513 -10.573 9.608 1.00 18.74 H new ATOM 168 N LYS A 11 -6.018 -10.368 6.791 1.00 13.56 N ATOM 169 CA LYS A 11 -5.209 -11.099 5.855 1.00 11.91 C ATOM 170 C LYS A 11 -3.907 -10.490 5.542 1.00 10.18 C ATOM 171 O LYS A 11 -3.599 -9.372 5.910 1.00 9.10 O ATOM 172 CB LYS A 11 -5.898 -11.441 4.532 1.00 13.43 C ATOM 173 CG LYS A 11 -7.330 -12.030 4.634 1.00 16.69 C ATOM 174 CD LYS A 11 -8.024 -12.327 3.269 1.00 17.92 C ATOM 175 CE LYS A 11 -8.154 -11.130 2.337 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.004 -11.473 1.157 1.00 21.93 N ATOM 0 H LYS A 11 -6.592 -9.636 6.373 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.040 -12.019 6.415 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -5.943 -10.536 3.926 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.272 -12.154 3.995 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.285 -12.955 5.210 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.953 -11.334 5.196 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.463 -13.108 2.756 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -9.020 -12.726 3.464 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.591 -10.289 2.875 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.166 -10.815 2.001 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.292 -10.600 0.671 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.462 -12.072 0.501 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.850 -11.987 1.476 1.00 21.93 H new ATOM 190 N THR A 12 -3.056 -11.181 4.831 1.00 9.63 N ATOM 191 CA THR A 12 -1.804 -10.642 4.372 1.00 9.85 C ATOM 192 C THR A 12 -1.796 -10.800 2.829 1.00 11.66 C ATOM 193 O THR A 12 -2.126 -11.819 2.244 1.00 12.33 O ATOM 194 CB THR A 12 -0.532 -11.376 4.972 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.474 -11.263 6.366 1.00 10.91 O ATOM 196 CG2 THR A 12 0.836 -10.815 4.456 1.00 9.63 C ATOM 0 H THR A 12 -3.216 -12.149 4.550 1.00 9.63 H new ATOM 0 HA THR A 12 -1.734 -9.605 4.700 1.00 9.85 H new ATOM 0 HB THR A 12 -0.661 -12.407 4.643 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.162 -12.109 6.750 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.654 -11.371 4.914 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.887 -10.921 3.372 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.921 -9.761 4.722 1.00 9.63 H new ATOM 204 N ILE A 13 -1.467 -9.675 2.120 1.00 10.42 N ATOM 205 CA ILE A 13 -1.332 -9.706 0.672 1.00 11.84 C ATOM 206 C ILE A 13 0.193 -9.575 0.548 1.00 10.55 C ATOM 207 O ILE A 13 0.838 -8.795 1.290 1.00 11.92 O ATOM 208 CB ILE A 13 -2.031 -8.479 0.034 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.473 -8.221 0.639 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.016 -8.674 -1.520 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.079 -6.898 0.001 1.00 16.46 C ATOM 0 H ILE A 13 -1.298 -8.762 2.542 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.768 -10.578 0.184 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.487 -7.566 0.275 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.124 -9.070 0.432 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.413 -8.122 1.723 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.502 -7.824 -1.998 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.985 -8.745 -1.868 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.550 -9.589 -1.777 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.071 -6.716 0.414 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.430 -6.053 0.231 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.152 -7.016 -1.080 1.00 16.46 H new ATOM 223 N THR A 14 0.809 -10.422 -0.272 1.00 9.39 N ATOM 224 CA THR A 14 2.225 -10.440 -0.362 1.00 9.63 C ATOM 225 C THR A 14 2.425 -9.882 -1.748 1.00 11.20 C ATOM 226 O THR A 14 1.975 -10.423 -2.754 1.00 11.63 O ATOM 227 CB THR A 14 3.065 -11.718 -0.252 1.00 10.38 C ATOM 228 OG1 THR A 14 2.691 -12.411 0.908 1.00 16.30 O ATOM 229 CG2 THR A 14 4.551 -11.399 -0.111 1.00 11.66 C ATOM 0 H THR A 14 0.332 -11.094 -0.873 1.00 9.39 H new ATOM 0 HA THR A 14 2.586 -9.928 0.530 1.00 9.63 H new ATOM 0 HB THR A 14 2.896 -12.303 -1.156 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.202 -12.071 1.672 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.117 -12.328 -0.035 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.887 -10.839 -0.984 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.711 -10.802 0.787 1.00 11.66 H new ATOM 237 N LEU A 15 3.123 -8.744 -1.885 1.00 8.29 N ATOM 238 CA LEU A 15 3.198 -8.008 -3.168 1.00 9.03 C ATOM 239 C LEU A 15 4.591 -7.982 -3.556 1.00 8.59 C ATOM 240 O LEU A 15 5.474 -7.693 -2.738 1.00 7.79 O ATOM 241 CB LEU A 15 2.757 -6.536 -3.028 1.00 11.08 C ATOM 242 CG LEU A 15 1.277 -6.359 -2.719 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.012 -4.873 -2.737 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.444 -7.155 -3.740 1.00 15.27 C ATOM 0 H LEU A 15 3.646 -8.309 -1.125 1.00 8.29 H new ATOM 0 HA LEU A 15 2.545 -8.503 -3.886 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.341 -6.066 -2.237 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.990 -6.008 -3.953 1.00 11.08 H new ATOM 0 HG LEU A 15 0.993 -6.750 -1.742 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.040 -4.688 -2.520 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.629 -4.384 -1.983 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.256 -4.472 -3.721 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.616 -7.030 -3.521 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.653 -6.788 -4.745 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.705 -8.211 -3.678 1.00 15.27 H new ATOM 256 N GLU A 16 4.833 -8.190 -4.840 1.00 11.04 N ATOM 257 CA GLU A 16 6.135 -8.163 -5.471 1.00 11.50 C ATOM 258 C GLU A 16 6.486 -6.809 -6.052 1.00 10.13 C ATOM 259 O GLU A 16 5.790 -6.339 -6.917 1.00 9.83 O ATOM 260 CB GLU A 16 6.282 -9.167 -6.668 1.00 17.22 C ATOM 261 CG GLU A 16 6.184 -10.643 -6.197 1.00 23.33 C ATOM 262 CD GLU A 16 5.888 -11.620 -7.326 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.629 -11.617 -8.347 1.00 28.86 O ATOM 264 OE2 GLU A 16 4.915 -12.393 -7.222 1.00 28.90 O ATOM 0 H GLU A 16 4.084 -8.393 -5.502 1.00 11.04 H new ATOM 0 HA GLU A 16 6.799 -8.435 -4.650 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.505 -8.969 -7.406 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.240 -9.006 -7.162 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.121 -10.926 -5.718 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.402 -10.724 -5.442 1.00 23.33 H new ATOM 271 N VAL A 17 7.434 -6.060 -5.544 1.00 8.99 N ATOM 272 CA VAL A 17 7.680 -4.675 -5.868 1.00 8.85 C ATOM 273 C VAL A 17 9.132 -4.442 -5.990 1.00 8.04 C ATOM 274 O VAL A 17 9.948 -5.160 -5.450 1.00 8.99 O ATOM 275 CB VAL A 17 7.176 -3.729 -4.728 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.724 -3.979 -4.483 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.895 -3.854 -3.414 1.00 10.54 C ATOM 0 H VAL A 17 8.092 -6.421 -4.854 1.00 8.99 H new ATOM 0 HA VAL A 17 7.154 -4.464 -6.799 1.00 8.85 H new ATOM 0 HB VAL A 17 7.378 -2.722 -5.093 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.370 -3.321 -3.689 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.162 -3.781 -5.396 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.579 -5.017 -4.185 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.466 -3.154 -2.697 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.789 -4.871 -3.037 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.952 -3.627 -3.555 1.00 10.54 H new ATOM 287 N GLU A 18 9.579 -3.416 -6.696 1.00 7.29 N ATOM 288 CA GLU A 18 10.971 -2.947 -6.565 1.00 7.08 C ATOM 289 C GLU A 18 10.941 -1.825 -5.456 1.00 6.45 C ATOM 290 O GLU A 18 9.872 -1.292 -5.190 1.00 5.28 O ATOM 291 CB GLU A 18 11.575 -2.313 -7.866 1.00 10.28 C ATOM 292 CG GLU A 18 11.830 -3.348 -8.940 1.00 12.65 C ATOM 293 CD GLU A 18 12.795 -4.380 -8.458 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.827 -4.000 -7.840 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.636 -5.570 -8.889 1.00 14.33 O ATOM 0 H GLU A 18 9.014 -2.889 -7.362 1.00 7.29 H new ATOM 0 HA GLU A 18 11.596 -3.809 -6.332 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.892 -1.554 -8.249 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.509 -1.807 -7.622 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.891 -3.824 -9.223 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.224 -2.863 -9.833 1.00 12.65 H new ATOM 302 N PRO A 19 12.129 -1.312 -5.012 1.00 7.24 N ATOM 303 CA PRO A 19 12.143 -0.039 -4.234 1.00 7.07 C ATOM 304 C PRO A 19 11.773 1.167 -5.061 1.00 6.65 C ATOM 305 O PRO A 19 11.552 2.229 -4.495 1.00 6.37 O ATOM 306 CB PRO A 19 13.568 0.067 -3.787 1.00 7.61 C ATOM 307 CG PRO A 19 14.112 -1.360 -3.786 1.00 8.16 C ATOM 308 CD PRO A 19 13.445 -2.028 -5.010 1.00 7.49 C ATOM 0 HA PRO A 19 11.412 -0.057 -3.426 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.142 0.704 -4.460 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.634 0.511 -2.794 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.199 -1.371 -3.871 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.859 -1.881 -2.862 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.008 -1.869 -5.930 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.333 -3.105 -4.887 1.00 7.49 H new ATOM 316 N SER A 20 11.765 0.885 -6.352 1.00 6.80 N ATOM 317 CA SER A 20 11.539 1.850 -7.394 1.00 6.28 C ATOM 318 C SER A 20 10.117 1.974 -7.873 1.00 8.45 C ATOM 319 O SER A 20 9.820 2.614 -8.892 1.00 7.26 O ATOM 320 CB SER A 20 12.356 1.558 -8.659 1.00 8.57 C ATOM 321 OG SER A 20 13.567 0.854 -8.328 1.00 11.13 O ATOM 0 H SER A 20 11.922 -0.058 -6.708 1.00 6.80 H new ATOM 0 HA SER A 20 11.841 2.773 -6.899 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.762 0.964 -9.353 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.599 2.492 -9.166 1.00 8.57 H new ATOM 0 HG SER A 20 14.075 0.674 -9.147 1.00 11.13 H new ATOM 327 N ASP A 21 9.252 1.342 -7.178 1.00 7.50 N ATOM 328 CA ASP A 21 7.841 1.477 -7.410 1.00 7.70 C ATOM 329 C ASP A 21 7.212 2.595 -6.572 1.00 7.08 C ATOM 330 O ASP A 21 7.502 2.783 -5.386 1.00 8.11 O ATOM 331 CB ASP A 21 7.136 0.107 -7.322 1.00 11.00 C ATOM 332 CG ASP A 21 7.445 -0.761 -8.481 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.809 -0.332 -9.490 1.00 18.03 O ATOM 334 OD2 ASP A 21 8.089 -1.839 -8.501 1.00 14.36 O ATOM 0 H ASP A 21 9.492 0.705 -6.419 1.00 7.50 H new ATOM 0 HA ASP A 21 7.687 1.815 -8.435 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.438 -0.396 -6.404 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.058 0.259 -7.262 1.00 11.00 H new ATOM 339 N THR A 22 6.336 3.412 -7.154 1.00 5.37 N ATOM 340 CA THR A 22 5.559 4.449 -6.355 1.00 6.01 C ATOM 341 C THR A 22 4.378 3.794 -5.673 1.00 8.01 C ATOM 342 O THR A 22 3.867 2.728 -6.095 1.00 8.11 O ATOM 343 CB THR A 22 5.083 5.633 -7.206 1.00 8.92 C ATOM 344 OG1 THR A 22 4.375 5.251 -8.387 1.00 10.22 O ATOM 345 CG2 THR A 22 6.283 6.585 -7.525 1.00 9.65 C ATOM 0 H THR A 22 6.126 3.404 -8.152 1.00 5.37 H new ATOM 0 HA THR A 22 6.246 4.854 -5.611 1.00 6.01 H new ATOM 0 HB THR A 22 4.351 6.175 -6.608 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.101 6.054 -8.878 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.933 7.422 -8.130 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.706 6.962 -6.594 1.00 9.65 H new ATOM 0 HG23 THR A 22 7.047 6.035 -8.074 1.00 9.65 H new ATOM 353 N ILE A 23 3.821 4.387 -4.535 1.00 8.32 N ATOM 354 CA ILE A 23 2.626 3.952 -3.848 1.00 9.92 C ATOM 355 C ILE A 23 1.455 3.717 -4.746 1.00 10.01 C ATOM 356 O ILE A 23 0.652 2.798 -4.527 1.00 8.71 O ATOM 357 CB ILE A 23 2.248 4.897 -2.761 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.410 5.356 -1.894 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.052 4.382 -1.922 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.258 4.229 -1.241 1.00 12.30 C ATOM 0 H ILE A 23 4.244 5.205 -4.096 1.00 8.32 H new ATOM 0 HA ILE A 23 2.888 2.985 -3.418 1.00 9.92 H new ATOM 0 HB ILE A 23 1.915 5.797 -3.278 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.070 5.974 -2.503 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.017 5.993 -1.102 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.815 5.107 -1.143 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.185 4.248 -2.569 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.313 3.428 -1.463 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.057 4.673 -0.647 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.622 3.621 -0.598 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.691 3.602 -2.020 1.00 12.30 H new ATOM 372 N GLU A 24 1.285 4.528 -5.824 1.00 9.54 N ATOM 373 CA GLU A 24 0.314 4.307 -6.877 1.00 11.81 C ATOM 374 C GLU A 24 0.342 2.990 -7.490 1.00 11.14 C ATOM 375 O GLU A 24 -0.667 2.396 -7.883 1.00 10.62 O ATOM 376 CB GLU A 24 0.566 5.406 -7.959 1.00 19.24 C ATOM 377 CG GLU A 24 -0.536 5.464 -9.007 1.00 27.76 C ATOM 378 CD GLU A 24 -0.539 6.611 -9.908 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.586 6.889 -10.502 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.584 7.313 -9.983 1.00 36.51 O ATOM 0 H GLU A 24 1.844 5.369 -5.968 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.676 4.366 -6.426 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.649 6.377 -7.471 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.519 5.214 -8.451 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.475 4.559 -9.612 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.495 5.438 -8.490 1.00 27.76 H new ATOM 387 N ASN A 25 1.508 2.464 -7.689 1.00 9.43 N ATOM 388 CA ASN A 25 1.743 1.118 -8.272 1.00 10.96 C ATOM 389 C ASN A 25 1.347 0.057 -7.322 1.00 9.68 C ATOM 390 O ASN A 25 0.682 -0.941 -7.603 1.00 9.33 O ATOM 391 CB ASN A 25 3.177 0.820 -8.726 1.00 16.78 C ATOM 392 CG ASN A 25 3.628 1.835 -9.776 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.864 2.543 -10.468 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.948 1.856 -9.908 1.00 24.70 N ATOM 0 H ASN A 25 2.373 2.950 -7.453 1.00 9.43 H new ATOM 0 HA ASN A 25 1.125 1.125 -9.170 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.850 0.851 -7.869 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.232 -0.188 -9.138 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.382 2.469 -10.598 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.529 1.259 -9.319 1.00 24.70 H new ATOM 401 N VAL A 26 1.612 0.251 -5.990 1.00 6.52 N ATOM 402 CA VAL A 26 1.186 -0.695 -4.981 1.00 5.53 C ATOM 403 C VAL A 26 -0.356 -0.812 -4.883 1.00 4.42 C ATOM 404 O VAL A 26 -0.849 -1.945 -4.720 1.00 3.40 O ATOM 405 CB VAL A 26 1.716 -0.251 -3.616 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.388 -1.190 -2.466 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.252 -0.037 -3.661 1.00 8.12 C ATOM 0 H VAL A 26 2.117 1.058 -5.623 1.00 6.52 H new ATOM 0 HA VAL A 26 1.583 -1.668 -5.270 1.00 5.53 H new ATOM 0 HB VAL A 26 1.195 0.685 -3.416 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.805 -0.792 -1.541 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.306 -1.280 -2.367 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.818 -2.172 -2.664 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.604 0.278 -2.679 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.741 -0.970 -3.940 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.491 0.732 -4.396 1.00 8.12 H new ATOM 417 N LYS A 27 -1.079 0.343 -4.956 1.00 2.64 N ATOM 418 CA LYS A 27 -2.580 0.369 -4.965 1.00 4.14 C ATOM 419 C LYS A 27 -3.196 -0.287 -6.201 1.00 5.58 C ATOM 420 O LYS A 27 -4.263 -0.845 -6.207 1.00 4.11 O ATOM 421 CB LYS A 27 -3.214 1.745 -4.792 1.00 3.97 C ATOM 422 CG LYS A 27 -2.679 2.448 -3.494 1.00 7.45 C ATOM 423 CD LYS A 27 -3.373 3.759 -3.174 1.00 9.02 C ATOM 424 CE LYS A 27 -2.807 4.854 -4.070 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.504 6.083 -3.735 1.00 15.47 N ATOM 0 H LYS A 27 -0.652 1.268 -5.009 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.813 -0.219 -4.077 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.994 2.363 -5.662 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.298 1.646 -4.737 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.799 1.769 -2.649 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.610 2.632 -3.606 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.448 3.664 -3.330 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.225 4.017 -2.125 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.734 4.964 -3.912 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.951 4.604 -5.121 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.541 6.700 -4.571 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.472 5.860 -3.426 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.999 6.570 -2.967 1.00 15.47 H new ATOM 439 N ALA A 28 -2.478 -0.263 -7.375 1.00 6.61 N ATOM 440 CA ALA A 28 -2.723 -1.065 -8.563 1.00 7.74 C ATOM 441 C ALA A 28 -2.742 -2.579 -8.378 1.00 9.17 C ATOM 442 O ALA A 28 -3.729 -3.259 -8.732 1.00 11.45 O ATOM 443 CB ALA A 28 -1.725 -0.778 -9.728 1.00 7.68 C ATOM 0 H ALA A 28 -1.678 0.358 -7.493 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.734 -0.738 -8.807 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.969 -1.412 -10.580 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.800 0.269 -10.022 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.708 -0.990 -9.397 1.00 7.68 H new ATOM 449 N LYS A 29 -1.659 -3.107 -7.791 1.00 8.96 N ATOM 450 CA LYS A 29 -1.413 -4.442 -7.407 1.00 7.90 C ATOM 451 C LYS A 29 -2.451 -4.968 -6.352 1.00 6.92 C ATOM 452 O LYS A 29 -3.050 -6.019 -6.600 1.00 6.87 O ATOM 453 CB LYS A 29 0.016 -4.595 -6.744 1.00 10.28 C ATOM 454 CG LYS A 29 1.188 -4.485 -7.687 1.00 14.94 C ATOM 455 CD LYS A 29 2.516 -4.085 -7.012 1.00 19.69 C ATOM 456 CE LYS A 29 3.565 -3.740 -8.109 1.00 22.63 C ATOM 457 NZ LYS A 29 4.211 -4.882 -8.764 1.00 24.98 N ATOM 0 H LYS A 29 -0.862 -2.512 -7.562 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.489 -5.021 -8.327 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.122 -3.833 -5.972 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.064 -5.563 -6.246 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.325 -5.442 -8.190 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.951 -3.751 -8.457 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.361 -3.227 -6.358 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.880 -4.901 -6.387 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.076 -3.137 -8.874 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.340 -3.118 -7.660 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.851 -4.539 -9.509 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.756 -5.422 -8.062 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.486 -5.496 -9.186 1.00 24.98 H new ATOM 471 N ILE A 30 -2.780 -4.175 -5.245 1.00 4.57 N ATOM 472 CA ILE A 30 -3.887 -4.599 -4.323 1.00 5.58 C ATOM 473 C ILE A 30 -5.177 -4.761 -5.118 1.00 7.26 C ATOM 474 O ILE A 30 -5.925 -5.670 -4.885 1.00 9.46 O ATOM 475 CB ILE A 30 -4.127 -3.634 -3.110 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.793 -3.544 -2.244 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.327 -4.146 -2.205 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.864 -2.587 -1.046 1.00 2.00 C ATOM 0 H ILE A 30 -2.318 -3.300 -4.997 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.572 -5.548 -3.889 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.390 -2.647 -3.491 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.546 -4.541 -1.880 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.976 -3.230 -2.893 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.473 -3.459 -1.371 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.238 -4.192 -2.801 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.095 -5.139 -1.821 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.910 -2.593 -0.518 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.077 -1.578 -1.399 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.655 -2.909 -0.369 1.00 2.00 H new ATOM 490 N GLN A 31 -5.530 -3.798 -6.078 1.00 7.06 N ATOM 491 CA GLN A 31 -6.753 -3.985 -6.920 1.00 8.67 C ATOM 492 C GLN A 31 -6.760 -5.360 -7.664 1.00 10.90 C ATOM 493 O GLN A 31 -7.744 -6.067 -7.633 1.00 9.63 O ATOM 494 CB GLN A 31 -6.863 -2.793 -7.879 1.00 9.12 C ATOM 495 CG GLN A 31 -8.067 -2.846 -8.860 1.00 10.76 C ATOM 496 CD GLN A 31 -8.165 -1.822 -9.934 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.200 -1.169 -10.167 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.065 -1.713 -10.677 1.00 14.76 N ATOM 0 H GLN A 31 -5.005 -2.943 -6.262 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.634 -4.012 -6.279 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.934 -1.878 -7.290 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.943 -2.728 -8.460 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.059 -3.825 -9.338 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.979 -2.789 -8.266 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.239 -2.267 -10.450 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.048 -1.075 -11.473 1.00 14.76 H new ATOM 507 N ASP A 32 -5.661 -5.688 -8.346 1.00 10.93 N ATOM 508 CA ASP A 32 -5.471 -7.029 -8.937 1.00 14.01 C ATOM 509 C ASP A 32 -5.562 -8.180 -8.018 1.00 14.04 C ATOM 510 O ASP A 32 -6.157 -9.213 -8.338 1.00 13.39 O ATOM 511 CB ASP A 32 -4.036 -7.065 -9.543 1.00 18.01 C ATOM 512 CG ASP A 32 -3.994 -6.346 -10.868 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.752 -6.648 -11.866 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.158 -5.446 -11.076 1.00 26.29 O ATOM 0 H ASP A 32 -4.884 -5.047 -8.507 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.290 -7.146 -9.647 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.333 -6.602 -8.851 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.719 -8.099 -9.676 1.00 18.01 H new ATOM 519 N LYS A 33 -4.894 -8.193 -6.868 1.00 14.22 N ATOM 520 CA LYS A 33 -5.075 -9.191 -5.806 1.00 14.00 C ATOM 521 C LYS A 33 -6.443 -9.334 -5.069 1.00 12.37 C ATOM 522 O LYS A 33 -7.074 -10.403 -5.057 1.00 12.17 O ATOM 523 CB LYS A 33 -3.953 -9.044 -4.720 1.00 18.62 C ATOM 524 CG LYS A 33 -2.489 -9.166 -5.036 1.00 24.00 C ATOM 525 CD LYS A 33 -2.092 -10.370 -5.852 1.00 27.61 C ATOM 526 CE LYS A 33 -0.614 -10.509 -6.262 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.367 -11.860 -6.799 1.00 30.06 N ATOM 0 H LYS A 33 -4.190 -7.491 -6.638 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.024 -10.105 -6.398 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.091 -8.064 -4.263 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.167 -9.787 -3.951 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.176 -8.269 -5.571 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.935 -9.188 -4.098 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.368 -11.261 -5.288 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.692 -10.370 -6.762 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.364 -9.759 -7.012 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.030 -10.327 -5.402 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.632 -11.947 -7.074 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.589 -12.569 -6.071 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.970 -12.018 -7.631 1.00 30.06 H new ATOM 541 N GLU A 34 -7.058 -8.188 -4.639 1.00 10.11 N ATOM 542 CA GLU A 34 -8.256 -8.204 -3.797 1.00 10.07 C ATOM 543 C GLU A 34 -9.493 -7.638 -4.486 1.00 9.32 C ATOM 544 O GLU A 34 -10.582 -7.771 -3.933 1.00 11.61 O ATOM 545 CB GLU A 34 -7.999 -7.377 -2.519 1.00 14.77 C ATOM 546 CG GLU A 34 -7.174 -8.136 -1.506 1.00 18.75 C ATOM 547 CD GLU A 34 -7.894 -9.350 -0.992 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.916 -9.134 -0.303 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.418 -10.465 -1.238 1.00 21.95 O ATOM 0 H GLU A 34 -6.728 -7.251 -4.872 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.454 -9.252 -3.570 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.486 -6.452 -2.783 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.953 -7.096 -2.072 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.231 -8.439 -1.960 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.930 -7.479 -0.672 1.00 18.75 H new ATOM 556 N GLY A 35 -9.401 -6.990 -5.672 1.00 7.22 N ATOM 557 CA GLY A 35 -10.620 -6.439 -6.286 1.00 6.29 C ATOM 558 C GLY A 35 -11.010 -5.069 -5.759 1.00 6.93 C ATOM 559 O GLY A 35 -12.115 -4.584 -5.976 1.00 7.41 O ATOM 0 H GLY A 35 -8.539 -6.843 -6.197 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.475 -6.375 -7.364 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.445 -7.131 -6.116 1.00 6.29 H new ATOM 563 N ILE A 36 -10.195 -4.367 -4.960 1.00 5.86 N ATOM 564 CA ILE A 36 -10.535 -3.083 -4.415 1.00 6.07 C ATOM 565 C ILE A 36 -9.901 -1.966 -5.294 1.00 6.36 C ATOM 566 O ILE A 36 -8.686 -1.967 -5.402 1.00 6.18 O ATOM 567 CB ILE A 36 -10.054 -2.816 -2.976 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.312 -4.087 -2.109 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.828 -1.572 -2.422 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.661 -3.938 -0.711 1.00 9.49 C ATOM 0 H ILE A 36 -9.271 -4.697 -4.681 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.625 -3.079 -4.403 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.985 -2.603 -2.949 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.385 -4.248 -2.001 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.907 -4.965 -2.612 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.502 -1.365 -1.403 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.623 -0.706 -3.051 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.898 -1.778 -2.426 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.853 -4.835 -0.123 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.585 -3.801 -0.823 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.086 -3.073 -0.202 1.00 9.49 H new ATOM 582 N PRO A 37 -10.690 -1.115 -6.016 1.00 8.65 N ATOM 583 CA PRO A 37 -10.168 0.061 -6.803 1.00 9.18 C ATOM 584 C PRO A 37 -9.094 0.885 -6.107 1.00 9.85 C ATOM 585 O PRO A 37 -9.063 1.011 -4.872 1.00 8.51 O ATOM 586 CB PRO A 37 -11.402 0.799 -7.237 1.00 11.42 C ATOM 587 CG PRO A 37 -12.499 -0.284 -7.270 1.00 9.27 C ATOM 588 CD PRO A 37 -12.152 -1.263 -6.167 1.00 8.33 C ATOM 0 HA PRO A 37 -9.588 -0.257 -7.669 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.653 1.599 -6.541 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.267 1.259 -8.216 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.484 0.153 -7.108 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.527 -0.782 -8.239 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.676 -1.026 -5.241 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.426 -2.283 -6.436 1.00 8.33 H new ATOM 596 N PRO A 38 -8.073 1.510 -6.833 1.00 8.71 N ATOM 597 CA PRO A 38 -6.963 2.282 -6.222 1.00 9.08 C ATOM 598 C PRO A 38 -7.335 3.470 -5.427 1.00 9.28 C ATOM 599 O PRO A 38 -6.633 3.831 -4.505 1.00 6.50 O ATOM 600 CB PRO A 38 -6.050 2.550 -7.470 1.00 10.31 C ATOM 601 CG PRO A 38 -6.996 2.590 -8.620 1.00 10.81 C ATOM 602 CD PRO A 38 -7.866 1.402 -8.304 1.00 12.00 C ATOM 0 HA PRO A 38 -6.462 1.738 -5.421 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.506 3.489 -7.370 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.306 1.763 -7.595 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.563 3.520 -8.658 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.487 2.488 -9.579 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.810 1.439 -8.847 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.380 0.464 -8.574 1.00 12.00 H new ATOM 610 N ASP A 39 -8.438 4.208 -5.831 1.00 11.20 N ATOM 611 CA ASP A 39 -8.931 5.412 -5.176 1.00 14.96 C ATOM 612 C ASP A 39 -9.881 5.136 -4.031 1.00 13.99 C ATOM 613 O ASP A 39 -10.599 6.011 -3.546 1.00 13.75 O ATOM 614 CB ASP A 39 -9.508 6.433 -6.174 1.00 24.16 C ATOM 615 CG ASP A 39 -8.566 6.570 -7.248 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.454 7.121 -7.072 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.892 6.218 -8.429 1.00 35.55 O ATOM 0 H ASP A 39 -8.997 3.946 -6.643 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.051 5.870 -4.724 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.473 6.096 -6.552 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.675 7.393 -5.686 1.00 24.16 H new ATOM 622 N GLN A 40 -9.945 3.883 -3.660 1.00 11.60 N ATOM 623 CA GLN A 40 -10.742 3.412 -2.556 1.00 10.76 C ATOM 624 C GLN A 40 -9.819 2.681 -1.539 1.00 8.01 C ATOM 625 O GLN A 40 -10.228 1.962 -0.665 1.00 8.96 O ATOM 626 CB GLN A 40 -11.923 2.431 -2.925 1.00 11.14 C ATOM 627 CG GLN A 40 -12.965 3.227 -3.707 1.00 14.85 C ATOM 628 CD GLN A 40 -14.260 2.368 -3.850 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.848 1.949 -2.859 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.810 2.242 -5.079 1.00 18.16 N ATOM 0 H GLN A 40 -9.429 3.140 -4.132 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.210 4.309 -2.150 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.554 1.596 -3.521 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.364 2.008 -2.022 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.188 4.162 -3.193 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.577 3.490 -4.691 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.314 2.593 -5.898 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.721 1.796 -5.187 1.00 18.16 H new ATOM 639 N GLN A 41 -8.457 2.921 -1.535 1.00 6.52 N ATOM 640 CA GLN A 41 -7.431 2.253 -0.598 1.00 3.87 C ATOM 641 C GLN A 41 -6.615 3.403 0.067 1.00 4.79 C ATOM 642 O GLN A 41 -6.402 4.444 -0.574 1.00 6.34 O ATOM 643 CB GLN A 41 -6.478 1.414 -1.355 1.00 4.20 C ATOM 644 CG GLN A 41 -7.042 0.172 -2.066 1.00 3.20 C ATOM 645 CD GLN A 41 -6.057 -0.357 -3.083 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.873 -0.509 -2.820 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.521 -0.773 -4.274 1.00 7.13 N ATOM 0 H GLN A 41 -8.025 3.583 -2.179 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.954 1.625 0.123 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.997 2.042 -2.105 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.699 1.084 -0.668 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.266 -0.603 -1.332 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.981 0.424 -2.559 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.507 -0.653 -4.508 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.887 -1.209 -4.944 1.00 7.13 H new ATOM 656 N ARG A 42 -6.245 3.256 1.349 1.00 5.73 N ATOM 657 CA ARG A 42 -5.289 4.107 1.957 1.00 6.97 C ATOM 658 C ARG A 42 -4.283 3.229 2.617 1.00 7.15 C ATOM 659 O ARG A 42 -4.678 2.417 3.382 1.00 7.33 O ATOM 660 CB ARG A 42 -5.884 5.070 2.970 1.00 13.23 C ATOM 661 CG ARG A 42 -6.639 6.246 2.293 1.00 21.27 C ATOM 662 CD ARG A 42 -7.325 7.135 3.288 1.00 26.14 C ATOM 663 NE ARG A 42 -7.854 8.321 2.592 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.934 9.014 2.942 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.841 8.466 3.715 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.177 10.235 2.430 1.00 36.39 N ATOM 0 H ARG A 42 -6.617 2.535 1.967 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.846 4.737 1.186 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.569 4.529 3.623 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.089 5.467 3.601 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.935 6.837 1.707 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.377 5.847 1.597 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.135 6.595 3.779 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.625 7.437 4.067 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.346 8.640 1.767 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.718 7.509 4.047 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.670 8.996 3.984 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.527 10.646 1.760 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.011 10.749 2.712 1.00 36.39 H new ATOM 680 N LEU A 43 -3.016 3.406 2.338 1.00 4.65 N ATOM 681 CA LEU A 43 -1.957 2.537 2.719 1.00 3.51 C ATOM 682 C LEU A 43 -1.121 3.151 3.833 1.00 5.56 C ATOM 683 O LEU A 43 -0.722 4.333 3.717 1.00 4.19 O ATOM 684 CB LEU A 43 -1.030 2.246 1.556 1.00 3.74 C ATOM 685 CG LEU A 43 -1.612 1.788 0.161 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.418 1.261 -0.662 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.661 0.698 0.317 1.00 6.41 C ATOM 0 H LEU A 43 -2.688 4.212 1.806 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.424 1.613 3.060 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.443 3.147 1.379 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.335 1.473 1.884 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.105 2.626 -0.332 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.768 0.930 -1.640 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.316 2.057 -0.789 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.043 0.423 -0.139 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.036 0.411 -0.665 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.215 -0.170 0.803 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.485 1.070 0.926 1.00 6.41 H new ATOM 699 N ILE A 44 -0.821 2.371 4.856 1.00 4.58 N ATOM 700 CA ILE A 44 -0.336 2.864 6.142 1.00 5.55 C ATOM 701 C ILE A 44 0.927 2.176 6.491 1.00 5.46 C ATOM 702 O ILE A 44 1.051 0.968 6.450 1.00 6.04 O ATOM 703 CB ILE A 44 -1.301 2.554 7.309 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.718 3.173 6.941 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.838 3.181 8.608 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.771 4.681 6.877 1.00 13.90 C ATOM 0 H ILE A 44 -0.908 1.355 4.820 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.225 3.942 6.024 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.342 1.474 7.448 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.030 2.774 5.976 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.446 2.832 7.677 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.545 2.938 9.401 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.147 2.793 8.868 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.783 4.263 8.490 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.781 4.999 6.619 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.497 5.096 7.847 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.074 5.038 6.119 1.00 13.90 H new ATOM 718 N PHE A 45 2.007 2.924 6.821 1.00 6.75 N ATOM 719 CA PHE A 45 3.256 2.278 7.177 1.00 4.70 C ATOM 720 C PHE A 45 3.582 2.752 8.529 1.00 6.34 C ATOM 721 O PHE A 45 3.838 3.983 8.746 1.00 5.45 O ATOM 722 CB PHE A 45 4.330 2.636 6.147 1.00 5.51 C ATOM 723 CG PHE A 45 5.665 1.954 6.298 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.794 0.564 6.190 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.803 2.785 6.548 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.991 -0.051 6.525 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.030 2.151 6.720 1.00 6.64 C ATOM 728 CZ PHE A 45 8.148 0.765 6.774 1.00 6.84 C ATOM 0 H PHE A 45 2.024 3.944 6.843 1.00 6.75 H new ATOM 0 HA PHE A 45 3.188 1.190 7.175 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.941 2.406 5.155 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.492 3.713 6.184 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.960 -0.030 5.845 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.713 3.860 6.601 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.053 -1.127 6.598 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.921 2.755 6.815 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.100 0.307 7.001 1.00 6.84 H new ATOM 738 N ALA A 46 3.495 1.787 9.493 1.00 6.53 N ATOM 739 CA ALA A 46 3.590 1.901 10.949 1.00 7.15 C ATOM 740 C ALA A 46 2.971 3.149 11.479 1.00 9.00 C ATOM 741 O ALA A 46 3.636 4.012 12.110 1.00 11.15 O ATOM 742 CB ALA A 46 5.044 1.692 11.464 1.00 8.99 C ATOM 0 H ALA A 46 3.340 0.816 9.222 1.00 6.53 H new ATOM 0 HA ALA A 46 2.995 1.082 11.353 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.062 1.786 12.550 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.391 0.699 11.180 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.698 2.445 11.023 1.00 8.99 H new ATOM 748 N GLY A 47 1.665 3.377 11.179 1.00 9.35 N ATOM 749 CA GLY A 47 0.895 4.540 11.633 1.00 11.68 C ATOM 750 C GLY A 47 0.951 5.762 10.744 1.00 11.14 C ATOM 751 O GLY A 47 0.263 6.711 11.072 1.00 13.93 O ATOM 0 H GLY A 47 1.118 2.738 10.603 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.148 4.241 11.740 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.250 4.821 12.625 1.00 11.68 H new ATOM 755 N LYS A 48 1.749 5.814 9.658 1.00 10.47 N ATOM 756 CA LYS A 48 1.964 7.026 8.847 1.00 8.82 C ATOM 757 C LYS A 48 1.416 6.764 7.461 1.00 7.68 C ATOM 758 O LYS A 48 1.598 5.687 6.908 1.00 6.47 O ATOM 759 CB LYS A 48 3.492 7.438 8.884 1.00 9.74 C ATOM 760 CG LYS A 48 3.706 8.718 8.078 1.00 14.14 C ATOM 761 CD LYS A 48 5.010 9.424 8.327 1.00 16.32 C ATOM 762 CE LYS A 48 6.221 8.879 7.617 1.00 20.04 C ATOM 763 NZ LYS A 48 7.532 9.293 8.140 1.00 23.92 N ATOM 0 H LYS A 48 2.268 5.005 9.317 1.00 10.47 H new ATOM 0 HA LYS A 48 1.429 7.887 9.248 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.812 7.590 9.915 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.104 6.634 8.475 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.640 8.475 7.017 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.891 9.407 8.299 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.891 10.469 8.042 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.207 9.406 9.399 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.171 7.790 7.645 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.163 9.174 6.569 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.286 8.856 7.572 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.615 10.328 8.088 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.623 8.988 9.130 1.00 23.92 H new ATOM 777 N GLN A 49 0.535 7.652 6.939 1.00 8.89 N ATOM 778 CA GLN A 49 -0.055 7.429 5.621 1.00 7.18 C ATOM 779 C GLN A 49 0.950 7.573 4.502 1.00 8.23 C ATOM 780 O GLN A 49 1.993 8.232 4.581 1.00 9.70 O ATOM 781 CB GLN A 49 -1.214 8.351 5.226 1.00 11.67 C ATOM 782 CG GLN A 49 -2.337 8.329 6.310 1.00 15.82 C ATOM 783 CD GLN A 49 -3.322 9.330 5.835 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.254 9.055 5.078 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.166 10.624 6.227 1.00 20.67 N ATOM 0 H GLN A 49 0.231 8.506 7.407 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.430 6.412 5.736 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.847 9.369 5.098 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.623 8.037 4.266 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.786 7.340 6.398 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.946 8.591 7.293 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.402 10.879 6.853 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.813 11.339 5.894 1.00 20.67 H new ATOM 794 N LEU A 50 0.754 6.917 3.329 1.00 6.51 N ATOM 795 CA LEU A 50 1.639 7.016 2.166 1.00 7.41 C ATOM 796 C LEU A 50 0.869 7.603 0.981 1.00 8.27 C ATOM 797 O LEU A 50 -0.332 7.342 0.848 1.00 8.34 O ATOM 798 CB LEU A 50 2.048 5.573 1.709 1.00 7.13 C ATOM 799 CG LEU A 50 2.584 4.604 2.822 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.834 3.175 2.302 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.944 5.048 3.416 1.00 9.11 C ATOM 0 H LEU A 50 -0.041 6.297 3.174 1.00 6.51 H new ATOM 0 HA LEU A 50 2.497 7.629 2.442 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.181 5.106 1.241 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.815 5.665 0.940 1.00 7.13 H new ATOM 0 HG LEU A 50 1.793 4.631 3.572 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.203 2.551 3.116 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.902 2.759 1.920 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.574 3.203 1.502 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.258 4.336 4.179 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.692 5.085 2.624 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.840 6.037 3.863 1.00 9.11 H new ATOM 813 N GLU A 51 1.501 8.390 0.076 1.00 9.43 N ATOM 814 CA GLU A 51 0.875 9.034 -1.085 1.00 11.90 C ATOM 815 C GLU A 51 1.352 8.565 -2.496 1.00 11.49 C ATOM 816 O GLU A 51 2.475 8.132 -2.664 1.00 9.88 O ATOM 817 CB GLU A 51 0.740 10.533 -0.889 1.00 16.56 C ATOM 818 CG GLU A 51 0.248 11.012 0.466 1.00 26.06 C ATOM 819 CD GLU A 51 -0.127 12.481 0.508 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.773 13.360 0.355 1.00 32.13 O ATOM 821 OE2 GLU A 51 -1.315 12.778 0.712 1.00 33.44 O ATOM 0 H GLU A 51 2.498 8.596 0.145 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.141 8.641 -1.111 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.713 10.988 -1.076 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.059 10.914 -1.650 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.619 10.419 0.755 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.024 10.825 1.208 1.00 26.06 H new ATOM 828 N ASP A 52 0.491 8.763 -3.535 1.00 12.71 N ATOM 829 CA ASP A 52 0.664 8.296 -4.869 1.00 16.56 C ATOM 830 C ASP A 52 1.928 8.636 -5.638 1.00 15.83 C ATOM 831 O ASP A 52 2.418 7.766 -6.323 1.00 17.21 O ATOM 832 CB ASP A 52 -0.463 8.772 -5.796 1.00 21.05 C ATOM 833 CG ASP A 52 -1.868 8.419 -5.201 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.273 8.995 -4.166 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.486 7.500 -5.794 1.00 25.82 O ATOM 0 H ASP A 52 -0.377 9.285 -3.418 1.00 12.71 H new ATOM 0 HA ASP A 52 0.693 7.228 -4.654 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.387 9.849 -5.943 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.353 8.308 -6.776 1.00 21.05 H new ATOM 840 N GLY A 53 2.473 9.821 -5.654 1.00 15.00 N ATOM 841 CA GLY A 53 3.665 10.327 -6.339 1.00 11.77 C ATOM 842 C GLY A 53 4.897 9.901 -5.647 1.00 11.10 C ATOM 843 O GLY A 53 6.043 10.092 -6.072 1.00 11.25 O ATOM 0 H GLY A 53 2.040 10.571 -5.114 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.678 9.965 -7.367 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.628 11.415 -6.384 1.00 11.77 H new ATOM 847 N ARG A 54 4.784 9.207 -4.462 1.00 8.53 N ATOM 848 CA ARG A 54 5.983 8.899 -3.651 1.00 9.05 C ATOM 849 C ARG A 54 6.536 7.441 -3.852 1.00 8.96 C ATOM 850 O ARG A 54 5.762 6.510 -3.962 1.00 11.60 O ATOM 851 CB ARG A 54 5.625 8.958 -2.134 1.00 7.97 C ATOM 852 CG ARG A 54 5.304 10.407 -1.664 1.00 9.62 C ATOM 853 CD ARG A 54 6.566 11.047 -1.044 1.00 12.20 C ATOM 854 NE ARG A 54 6.147 12.253 -0.301 1.00 18.23 N ATOM 855 CZ ARG A 54 6.918 12.826 0.598 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.219 12.572 0.730 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.286 13.664 1.495 1.00 23.38 N ATOM 0 H ARG A 54 3.904 8.869 -4.073 1.00 8.53 H new ATOM 0 HA ARG A 54 6.723 9.632 -3.970 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.766 8.316 -1.939 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.457 8.564 -1.550 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.959 11.005 -2.508 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.496 10.391 -0.933 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.063 10.342 -0.377 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.283 11.309 -1.823 1.00 12.20 H new ATOM 0 HE ARG A 54 5.229 12.655 -0.491 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.672 11.899 0.112 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.762 13.051 1.449 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.278 13.808 1.435 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.827 14.139 2.217 1.00 23.38 H new ATOM 871 N THR A 55 7.856 7.256 -3.935 1.00 9.05 N ATOM 872 CA THR A 55 8.462 5.951 -4.025 1.00 9.03 C ATOM 873 C THR A 55 8.531 5.192 -2.745 1.00 8.15 C ATOM 874 O THR A 55 8.556 5.788 -1.698 1.00 5.91 O ATOM 875 CB THR A 55 9.791 5.713 -4.837 1.00 11.15 C ATOM 876 OG1 THR A 55 10.628 6.873 -4.584 1.00 11.95 O ATOM 877 CG2 THR A 55 9.592 5.763 -6.347 1.00 11.71 C ATOM 0 H THR A 55 8.529 8.023 -3.941 1.00 9.05 H new ATOM 0 HA THR A 55 7.695 5.551 -4.689 1.00 9.03 H new ATOM 0 HB THR A 55 10.185 4.741 -4.539 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.520 6.578 -4.306 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.546 5.591 -6.846 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.882 4.992 -6.646 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.205 6.742 -6.631 1.00 11.71 H new ATOM 885 N LEU A 56 8.664 3.852 -2.790 1.00 6.91 N ATOM 886 CA LEU A 56 9.060 3.009 -1.665 1.00 8.29 C ATOM 887 C LEU A 56 10.466 3.428 -1.181 1.00 8.05 C ATOM 888 O LEU A 56 10.632 3.602 0.033 1.00 10.17 O ATOM 889 CB LEU A 56 9.000 1.490 -2.066 1.00 6.60 C ATOM 890 CG LEU A 56 7.579 1.020 -2.348 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.391 -0.106 -3.318 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.726 0.868 -1.080 1.00 8.64 C ATOM 0 H LEU A 56 8.491 3.318 -3.642 1.00 6.91 H new ATOM 0 HA LEU A 56 8.363 3.146 -0.839 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.616 1.326 -2.950 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.426 0.888 -1.264 1.00 6.60 H new ATOM 0 HG LEU A 56 7.186 1.865 -2.914 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.328 -0.328 -3.416 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.793 0.180 -4.290 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.915 -0.990 -2.955 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.726 0.531 -1.352 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.188 0.137 -0.417 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.658 1.829 -0.570 1.00 8.64 H new ATOM 904 N SER A 57 11.412 3.724 -2.014 1.00 8.92 N ATOM 905 CA SER A 57 12.724 4.387 -1.693 1.00 9.00 C ATOM 906 C SER A 57 12.562 5.711 -0.887 1.00 9.44 C ATOM 907 O SER A 57 13.273 5.892 0.131 1.00 10.91 O ATOM 908 CB SER A 57 13.599 4.678 -2.926 1.00 10.32 C ATOM 909 OG SER A 57 13.016 5.570 -3.894 1.00 13.59 O ATOM 0 H SER A 57 11.326 3.514 -3.008 1.00 8.92 H new ATOM 0 HA SER A 57 13.230 3.645 -1.076 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.545 5.102 -2.589 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.830 3.734 -3.419 1.00 10.32 H new ATOM 0 HG SER A 57 13.640 5.698 -4.639 1.00 13.59 H new ATOM 915 N ASP A 58 11.649 6.655 -1.154 1.00 9.11 N ATOM 916 CA ASP A 58 11.544 7.825 -0.350 1.00 7.91 C ATOM 917 C ASP A 58 11.106 7.544 1.124 1.00 9.12 C ATOM 918 O ASP A 58 11.745 7.986 2.059 1.00 8.61 O ATOM 919 CB ASP A 58 10.518 8.764 -0.987 1.00 8.41 C ATOM 920 CG ASP A 58 10.482 10.169 -0.460 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.120 10.442 0.584 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.804 11.059 -1.057 1.00 10.05 O ATOM 0 H ASP A 58 10.984 6.608 -1.926 1.00 9.11 H new ATOM 0 HA ASP A 58 12.540 8.265 -0.307 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.712 8.806 -2.059 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.528 8.326 -0.859 1.00 8.41 H new ATOM 927 N TYR A 59 10.086 6.678 1.342 1.00 7.97 N ATOM 928 CA TYR A 59 9.731 6.242 2.686 1.00 8.45 C ATOM 929 C TYR A 59 10.688 5.230 3.283 1.00 10.98 C ATOM 930 O TYR A 59 10.376 4.783 4.368 1.00 12.95 O ATOM 931 CB TYR A 59 8.329 5.667 2.708 1.00 7.94 C ATOM 932 CG TYR A 59 7.284 6.634 2.187 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.043 7.736 2.996 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.497 6.358 1.051 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.975 8.611 2.669 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.472 7.297 0.710 1.00 6.52 C ATOM 937 CZ TYR A 59 5.134 8.373 1.542 1.00 6.76 C ATOM 938 OH TYR A 59 4.090 9.213 1.168 1.00 7.63 O ATOM 0 H TYR A 59 9.508 6.279 0.602 1.00 7.97 H new ATOM 0 HA TYR A 59 9.791 7.139 3.302 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.306 4.757 2.108 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.075 5.382 3.729 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.660 7.925 3.862 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.661 5.470 0.459 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.795 9.477 3.288 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.940 7.172 -0.222 1.00 6.52 H new ATOM 0 HH TYR A 59 4.301 10.133 1.430 1.00 7.63 H new ATOM 948 N ASN A 60 11.791 4.940 2.600 1.00 12.38 N ATOM 949 CA ASN A 60 12.786 3.975 3.050 1.00 13.94 C ATOM 950 C ASN A 60 12.286 2.619 3.470 1.00 14.16 C ATOM 951 O ASN A 60 12.722 2.037 4.472 1.00 14.26 O ATOM 952 CB ASN A 60 13.865 4.473 4.020 1.00 19.23 C ATOM 953 CG ASN A 60 14.460 5.829 3.599 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.988 6.883 4.067 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.478 5.795 2.775 1.00 24.09 N ATOM 0 H ASN A 60 12.021 5.375 1.707 1.00 12.38 H new ATOM 0 HA ASN A 60 13.283 3.838 2.089 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.437 4.563 5.019 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.663 3.733 4.080 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.928 6.663 2.484 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.821 4.901 2.424 1.00 24.09 H new ATOM 962 N ILE A 61 11.326 2.051 2.674 1.00 11.08 N ATOM 963 CA ILE A 61 10.659 0.787 2.834 1.00 11.78 C ATOM 964 C ILE A 61 11.522 -0.260 2.116 1.00 13.74 C ATOM 965 O ILE A 61 12.243 0.078 1.185 1.00 14.60 O ATOM 966 CB ILE A 61 9.196 0.821 2.299 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.414 1.868 3.128 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.527 -0.554 2.348 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.237 2.339 2.286 1.00 11.42 C ATOM 0 H ILE A 61 10.995 2.537 1.840 1.00 11.08 H new ATOM 0 HA ILE A 61 10.559 0.537 3.890 1.00 11.78 H new ATOM 0 HB ILE A 61 9.200 1.103 1.246 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.065 1.432 4.064 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.058 2.708 3.389 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.509 -0.477 1.965 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.093 -1.256 1.736 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.501 -0.909 3.378 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.664 3.080 2.844 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.606 2.785 1.363 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.597 1.489 2.048 1.00 11.42 H new ATOM 981 N GLN A 62 11.532 -1.489 2.570 1.00 13.97 N ATOM 982 CA GLN A 62 12.601 -2.400 2.184 1.00 15.52 C ATOM 983 C GLN A 62 11.970 -3.805 2.091 1.00 13.94 C ATOM 984 O GLN A 62 10.778 -4.019 2.346 1.00 12.15 O ATOM 985 CB GLN A 62 13.723 -2.425 3.243 1.00 19.53 C ATOM 986 CG GLN A 62 14.600 -1.139 3.455 1.00 26.38 C ATOM 987 CD GLN A 62 15.391 -1.160 4.710 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.612 -1.490 4.763 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.699 -0.773 5.857 1.00 32.71 N ATOM 0 H GLN A 62 10.830 -1.884 3.196 1.00 13.97 H new ATOM 0 HA GLN A 62 13.042 -2.081 1.240 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.266 -2.673 4.201 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.396 -3.244 2.990 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.279 -1.029 2.609 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.951 -0.263 3.459 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.715 -0.510 5.795 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.176 -0.752 6.758 1.00 32.71 H new ATOM 998 N LYS A 63 12.755 -4.830 1.722 1.00 11.73 N ATOM 999 CA LYS A 63 12.281 -6.209 1.508 1.00 11.97 C ATOM 1000 C LYS A 63 11.753 -6.892 2.759 1.00 10.41 C ATOM 1001 O LYS A 63 12.383 -6.725 3.785 1.00 9.59 O ATOM 1002 CB LYS A 63 13.466 -6.974 0.881 1.00 13.73 C ATOM 1003 CG LYS A 63 14.673 -7.408 1.784 1.00 16.98 C ATOM 1004 CD LYS A 63 15.858 -8.057 1.125 1.00 20.19 C ATOM 1005 CE LYS A 63 16.529 -7.113 0.152 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.744 -7.672 -0.547 1.00 25.97 N ATOM 0 H LYS A 63 13.756 -4.722 1.561 1.00 11.73 H new ATOM 0 HA LYS A 63 11.412 -6.198 0.850 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.064 -7.875 0.419 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.866 -6.355 0.078 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.029 -6.523 2.311 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.293 -8.097 2.538 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.574 -8.369 1.885 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.538 -8.957 0.600 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.800 -6.815 -0.602 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.821 -6.210 0.688 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.134 -6.955 -1.192 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.462 -7.931 0.159 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.474 -8.516 -1.091 1.00 25.97 H new ATOM 1020 N GLU A 64 10.509 -7.476 2.661 1.00 10.04 N ATOM 1021 CA GLU A 64 9.728 -8.220 3.679 1.00 10.94 C ATOM 1022 C GLU A 64 9.133 -7.225 4.700 1.00 9.74 C ATOM 1023 O GLU A 64 8.849 -7.668 5.781 1.00 9.42 O ATOM 1024 CB GLU A 64 10.526 -9.437 4.234 1.00 18.31 C ATOM 1025 CG GLU A 64 10.848 -10.481 3.161 1.00 24.16 C ATOM 1026 CD GLU A 64 11.785 -11.575 3.640 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.906 -11.325 4.143 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.358 -12.734 3.521 1.00 31.72 O ATOM 0 H GLU A 64 9.994 -7.425 1.782 1.00 10.04 H new ATOM 0 HA GLU A 64 8.857 -8.705 3.238 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.456 -9.082 4.679 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.951 -9.909 5.031 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.919 -10.935 2.817 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.296 -9.981 2.302 1.00 24.16 H new ATOM 1035 N SER A 65 8.909 -5.924 4.305 1.00 6.85 N ATOM 1036 CA SER A 65 8.285 -4.950 5.247 1.00 6.90 C ATOM 1037 C SER A 65 6.845 -5.190 5.477 1.00 4.72 C ATOM 1038 O SER A 65 6.165 -5.630 4.562 1.00 3.91 O ATOM 1039 CB SER A 65 8.511 -3.466 4.785 1.00 7.28 C ATOM 1040 OG SER A 65 9.913 -3.221 4.816 1.00 10.56 O ATOM 0 H SER A 65 9.141 -5.548 3.386 1.00 6.85 H new ATOM 0 HA SER A 65 8.794 -5.110 6.198 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.116 -3.312 3.781 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.986 -2.774 5.444 1.00 7.28 H new ATOM 0 HG SER A 65 10.331 -3.613 4.021 1.00 10.56 H new ATOM 1046 N THR A 66 6.321 -4.781 6.688 1.00 4.48 N ATOM 1047 CA THR A 66 4.944 -5.028 6.943 1.00 3.80 C ATOM 1048 C THR A 66 4.165 -3.720 6.791 1.00 4.60 C ATOM 1049 O THR A 66 4.552 -2.664 7.279 1.00 5.33 O ATOM 1050 CB THR A 66 4.640 -5.475 8.388 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.384 -6.709 8.573 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.235 -5.784 8.643 1.00 3.40 C ATOM 0 H THR A 66 6.837 -4.310 7.431 1.00 4.48 H new ATOM 0 HA THR A 66 4.665 -5.815 6.242 1.00 3.80 H new ATOM 0 HB THR A 66 4.907 -4.659 9.060 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.234 -7.048 9.480 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.112 -6.089 9.682 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.627 -4.900 8.450 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.916 -6.594 7.987 1.00 3.40 H new ATOM 1060 N LEU A 67 3.085 -3.587 6.003 1.00 4.17 N ATOM 1061 CA LEU A 67 2.246 -2.429 5.638 1.00 3.85 C ATOM 1062 C LEU A 67 0.913 -2.784 6.145 1.00 3.80 C ATOM 1063 O LEU A 67 0.527 -3.975 6.165 1.00 5.54 O ATOM 1064 CB LEU A 67 2.173 -1.951 4.141 1.00 7.18 C ATOM 1065 CG LEU A 67 3.379 -1.148 3.627 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.668 -1.974 3.537 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.180 -0.412 2.280 1.00 11.66 C ATOM 0 H LEU A 67 2.725 -4.419 5.535 1.00 4.17 H new ATOM 0 HA LEU A 67 2.715 -1.548 6.076 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.050 -2.829 3.506 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.278 -1.341 4.019 1.00 7.18 H new ATOM 0 HG LEU A 67 3.473 -0.386 4.401 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.478 -1.345 3.167 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.926 -2.354 4.525 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.517 -2.810 2.854 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.095 0.120 2.017 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.945 -1.137 1.501 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.360 0.300 2.372 1.00 11.66 H new ATOM 1079 N HIS A 68 0.122 -1.728 6.532 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.300 -1.831 6.937 1.00 4.17 C ATOM 1081 C HIS A 68 -2.130 -1.150 5.829 1.00 5.32 C ATOM 1082 O HIS A 68 -1.635 -0.416 5.039 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.531 -1.201 8.324 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.258 -2.225 9.408 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.014 -2.625 9.750 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.133 -2.981 10.099 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.154 -3.638 10.667 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.462 -3.894 10.891 1.00 16.30 N ATOM 0 H HIS A 68 0.474 -0.771 6.567 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.607 -2.872 7.040 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.878 -0.338 8.454 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.556 -0.840 8.403 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.207 -2.887 10.042 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.666 -4.157 11.142 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.864 -4.602 11.506 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.494 -1.501 5.731 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.410 -1.074 4.750 1.00 3.97 C ATOM 1098 C LEU A 69 -5.579 -0.599 5.517 1.00 5.07 C ATOM 1099 O LEU A 69 -6.126 -1.305 6.380 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.843 -2.279 3.871 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.856 -2.022 2.761 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.554 -0.935 1.728 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.223 -3.328 2.052 1.00 9.96 C ATOM 0 H LEU A 69 -3.928 -2.127 6.409 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.987 -0.312 4.096 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.947 -2.700 3.415 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.255 -3.043 4.530 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.696 -1.602 3.315 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.372 -0.879 1.009 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.447 0.026 2.232 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.628 -1.176 1.206 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.947 -3.123 1.263 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.327 -3.770 1.616 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.657 -4.023 2.771 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.136 0.631 5.210 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.449 1.066 5.543 1.00 6.26 C ATOM 1117 C VAL A 70 -8.093 1.467 4.194 1.00 9.22 C ATOM 1118 O VAL A 70 -7.446 1.357 3.158 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.539 2.200 6.574 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.576 1.779 7.869 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -7.015 3.535 5.982 1.00 8.54 C ATOM 0 H VAL A 70 -5.613 1.341 4.698 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.973 0.256 6.051 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.579 2.339 6.869 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.616 2.565 8.623 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.934 0.844 8.300 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.547 1.653 7.532 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -7.090 4.321 6.734 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.973 3.417 5.684 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.613 3.807 5.112 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.402 1.778 4.195 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.123 1.961 2.946 1.00 16.06 C ATOM 1133 C LEU A 71 -10.773 3.346 2.909 1.00 18.09 C ATOM 1134 O LEU A 71 -10.956 4.027 3.904 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.139 0.825 2.803 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.510 -0.617 2.661 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.672 -1.636 2.616 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.487 -0.764 1.580 1.00 19.57 C ATOM 0 H LEU A 71 -9.964 1.904 5.037 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.443 1.919 2.095 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.797 0.834 3.672 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.761 1.022 1.930 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.894 -0.823 3.536 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.269 -2.644 2.518 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.253 -1.566 3.535 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.314 -1.418 1.763 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.118 -1.789 1.566 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.939 -0.528 0.617 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.658 -0.082 1.769 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.140 3.743 1.701 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.804 5.005 1.397 1.00 25.83 C ATOM 1152 C ARG A 72 -12.962 4.858 0.465 1.00 27.74 C ATOM 1153 O ARG A 72 -13.018 5.288 -0.697 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.852 5.954 0.699 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.285 7.443 0.549 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.275 8.171 -0.366 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.770 9.569 -0.566 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.961 10.567 -0.981 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.672 10.418 -1.233 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.462 11.784 -0.999 1.00 35.02 N ATOM 0 H ARG A 72 -10.978 3.173 0.871 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.144 5.377 2.363 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.905 5.934 1.238 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.659 5.560 -0.299 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.288 7.503 0.125 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.323 7.924 1.526 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.284 8.177 0.087 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.185 7.656 -1.323 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.752 9.775 -0.383 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.232 9.505 -1.116 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.118 11.216 -1.544 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.426 11.943 -0.706 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.886 12.568 -1.305 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.913 4.029 0.853 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.025 3.613 0.009 1.00 30.76 C ATOM 1176 C LEU A 73 -15.999 4.735 -0.321 1.00 32.18 C ATOM 1177 O LEU A 73 -16.022 5.719 0.420 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.740 2.445 0.801 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.905 1.263 1.206 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.716 0.159 1.959 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.209 0.596 0.009 1.00 29.11 C ATOM 0 H LEU A 73 -13.937 3.615 1.785 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.654 3.292 -0.965 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.178 2.871 1.703 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.564 2.079 0.188 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.162 1.686 1.883 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.052 -0.665 2.222 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.148 0.580 2.867 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.514 -0.210 1.314 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -13.619 -0.252 0.357 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -14.960 0.249 -0.701 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -13.554 1.318 -0.479 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.754 4.632 -1.479 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.680 5.702 -1.953 1.00 35.33 C ATOM 1195 C ARG A 74 -18.836 5.761 -0.951 1.00 36.22 C ATOM 1196 O ARG A 74 -19.204 6.836 -0.465 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.212 5.588 -3.432 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.109 5.398 -4.578 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.328 6.686 -4.987 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.330 6.257 -5.995 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.268 6.979 -6.435 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.151 8.283 -6.113 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.457 6.411 -7.323 1.00 41.93 N ATOM 0 H ARG A 74 -16.728 3.815 -2.089 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.100 6.624 -1.994 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.903 4.747 -3.482 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.787 6.486 -3.658 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.390 4.650 -4.244 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.599 4.995 -5.465 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.002 7.436 -5.400 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.840 7.137 -4.123 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.453 5.328 -6.398 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.863 8.732 -5.536 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.351 8.821 -6.446 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.643 5.463 -7.651 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.649 6.923 -7.676 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.384 4.546 -0.592 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.449 4.513 0.431 1.00 36.07 C ATOM 1219 C GLY A 75 -19.966 4.595 1.825 1.00 36.16 C ATOM 1220 O GLY A 75 -20.671 5.151 2.652 1.00 36.26 O ATOM 0 H GLY A 75 -19.115 3.641 -0.978 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -21.135 5.340 0.249 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.021 3.593 0.312 1.00 36.07 H new ATOM 1224 N GLY A 76 -18.819 3.926 2.084 1.00 36.05 N ATOM 1225 CA GLY A 76 -18.418 3.763 3.474 1.00 36.19 C ATOM 1226 C GLY A 76 -17.357 4.776 3.844 1.00 36.20 C ATOM 1227 O GLY A 76 -16.300 4.351 4.402 1.00 0.00 O ATOM 1228 OXT GLY A 76 -17.576 5.961 3.534 1.00 0.00 O ATOM 0 H GLY A 76 -18.197 3.517 1.387 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -19.285 3.882 4.124 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -18.036 2.754 3.632 1.00 36.19 H new TER 1232 GLY A 76