USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 6 LYS NZ :NH3+ 136:sc= 0.922 (180deg=-0.44) USER MOD Set 1.2: A 12 THR OG1 : rot 164:sc= 0.903 USER MOD Set 2.1: A 7 THR OG1 : rot 116:sc= 0.434 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.62 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -170:sc= 2.3 (180deg=2.26) USER MOD Single : A 2 GLN : amide:sc= 0.386 X(o=0.39,f=-0.038) USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= 1.06 (180deg=-0.772!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.323 K(o=0.32,f=-0.31) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 2.1 (180deg=1.07) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 0.881 (180deg=0.872) USER MOD Single : A 31 GLN : amide:sc= -0.279 X(o=-0.28,f=-0.49) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.02 K(o=-0.02,f=-1.7!) USER MOD Single : A 41 GLN : amide:sc= -0.139 K(o=-0.14,f=-3.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -1 K(o=-1,f=-1.7!) USER MOD Single : A 55 THR OG1 : rot -60:sc= 1.38 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.659 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0202 K(o=-0.02,f=-0.91) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -126:sc= 0.566 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0703 K(o=-0.07,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.317 -7.215 -5.149 1.00 9.67 N ATOM 2 CA MET A 1 11.389 -7.514 -3.685 1.00 10.38 C ATOM 3 C MET A 1 9.974 -7.706 -3.158 1.00 9.62 C ATOM 4 O MET A 1 9.052 -7.076 -3.651 1.00 9.62 O ATOM 5 CB MET A 1 12.134 -6.446 -2.923 1.00 13.77 C ATOM 6 CG MET A 1 11.373 -5.147 -2.722 1.00 16.29 C ATOM 7 SD MET A 1 12.527 -3.866 -2.053 1.00 17.17 S ATOM 8 CE MET A 1 11.332 -2.498 -2.210 1.00 16.11 C ATOM 0 H1 MET A 1 12.273 -7.249 -5.558 1.00 9.67 H new ATOM 0 H2 MET A 1 10.715 -7.921 -5.618 1.00 9.67 H new ATOM 0 H3 MET A 1 10.913 -6.267 -5.290 1.00 9.67 H new ATOM 0 HA MET A 1 11.957 -8.432 -3.535 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.408 -6.843 -1.946 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.063 -6.227 -3.450 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.946 -4.811 -3.667 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.542 -5.301 -2.033 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.790 -1.573 -1.861 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.041 -2.388 -3.254 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.450 -2.715 -1.608 1.00 16.11 H new ATOM 20 N GLN A 2 9.738 -8.662 -2.256 1.00 9.27 N ATOM 21 CA GLN A 2 8.441 -8.832 -1.648 1.00 9.07 C ATOM 22 C GLN A 2 8.186 -7.751 -0.588 1.00 8.72 C ATOM 23 O GLN A 2 9.048 -7.342 0.173 1.00 8.22 O ATOM 24 CB GLN A 2 8.299 -10.194 -0.962 1.00 14.46 C ATOM 25 CG GLN A 2 8.409 -11.422 -1.908 1.00 17.01 C ATOM 26 CD GLN A 2 7.157 -11.822 -2.728 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.421 -12.762 -2.466 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.963 -11.124 -3.868 1.00 19.49 N ATOM 0 H GLN A 2 10.442 -9.328 -1.937 1.00 9.27 H new ATOM 0 HA GLN A 2 7.717 -8.756 -2.459 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.066 -10.278 -0.192 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.334 -10.230 -0.456 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.221 -11.231 -2.610 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.703 -12.282 -1.306 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.572 -10.338 -4.095 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.207 -11.383 -4.502 1.00 19.49 H new ATOM 37 N ILE A 3 6.955 -7.386 -0.498 1.00 5.87 N ATOM 38 CA ILE A 3 6.414 -6.698 0.698 1.00 5.07 C ATOM 39 C ILE A 3 5.047 -7.271 1.091 1.00 4.01 C ATOM 40 O ILE A 3 4.480 -7.970 0.285 1.00 4.61 O ATOM 41 CB ILE A 3 6.407 -5.116 0.598 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.439 -4.671 -0.578 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.808 -4.525 0.399 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.261 -3.183 -0.618 1.00 10.83 C ATOM 0 H ILE A 3 6.267 -7.541 -1.234 1.00 5.87 H new ATOM 0 HA ILE A 3 7.114 -6.909 1.507 1.00 5.07 H new ATOM 0 HB ILE A 3 6.045 -4.725 1.549 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.842 -5.015 -1.531 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.468 -5.150 -0.451 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.739 -3.439 0.338 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.443 -4.802 1.241 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.239 -4.914 -0.523 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.592 -2.919 -1.437 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.833 -2.842 0.325 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.228 -2.705 -0.771 1.00 10.83 H new ATOM 56 N PHE A 4 4.542 -6.981 2.302 1.00 4.55 N ATOM 57 CA PHE A 4 3.347 -7.516 2.908 1.00 4.68 C ATOM 58 C PHE A 4 2.320 -6.428 3.194 1.00 5.30 C ATOM 59 O PHE A 4 2.668 -5.271 3.434 1.00 5.58 O ATOM 60 CB PHE A 4 3.649 -8.382 4.172 1.00 4.83 C ATOM 61 CG PHE A 4 4.737 -9.360 4.043 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.770 -10.303 2.994 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.803 -9.340 4.948 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.797 -11.201 2.878 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.826 -10.265 4.918 1.00 10.61 C ATOM 66 CZ PHE A 4 6.874 -11.150 3.835 1.00 8.90 C ATOM 0 H PHE A 4 5.007 -6.313 2.917 1.00 4.55 H new ATOM 0 HA PHE A 4 2.905 -8.190 2.174 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.887 -7.712 4.998 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.739 -8.916 4.447 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.970 -10.317 2.269 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.826 -8.568 5.702 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.800 -11.934 2.085 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.565 -10.305 5.704 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.727 -11.802 3.715 1.00 8.90 H new ATOM 76 N VAL A 5 1.048 -6.752 3.134 1.00 4.44 N ATOM 77 CA VAL A 5 0.092 -5.814 3.551 1.00 3.87 C ATOM 78 C VAL A 5 -0.709 -6.579 4.541 1.00 4.93 C ATOM 79 O VAL A 5 -1.093 -7.762 4.426 1.00 6.84 O ATOM 80 CB VAL A 5 -0.807 -5.351 2.409 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.674 -4.250 2.888 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.130 -4.916 1.240 1.00 9.13 C ATOM 0 H VAL A 5 0.680 -7.644 2.804 1.00 4.44 H new ATOM 0 HA VAL A 5 0.553 -4.907 3.942 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.471 -6.140 2.055 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.319 -3.915 2.076 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.288 -4.604 3.716 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.054 -3.419 3.225 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.473 -4.576 0.398 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.777 -4.105 1.575 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.742 -5.763 0.930 1.00 9.13 H new ATOM 92 N LYS A 6 -1.125 -5.940 5.655 1.00 6.04 N ATOM 93 CA LYS A 6 -1.999 -6.521 6.643 1.00 6.12 C ATOM 94 C LYS A 6 -3.266 -5.678 6.796 1.00 6.57 C ATOM 95 O LYS A 6 -3.324 -4.425 6.897 1.00 5.76 O ATOM 96 CB LYS A 6 -1.353 -6.841 7.979 1.00 7.45 C ATOM 97 CG LYS A 6 -0.568 -8.177 7.819 1.00 11.12 C ATOM 98 CD LYS A 6 -0.105 -8.746 9.215 1.00 14.54 C ATOM 99 CE LYS A 6 -0.192 -10.262 9.312 1.00 18.84 C ATOM 100 NZ LYS A 6 0.690 -10.812 8.306 1.00 20.55 N ATOM 0 H LYS A 6 -0.845 -4.985 5.878 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.268 -7.503 6.254 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.682 -6.037 8.281 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.110 -6.934 8.757 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.197 -8.912 7.316 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.303 -8.015 7.184 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.923 -8.436 9.402 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.718 -8.304 10.000 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.101 -10.600 10.306 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.216 -10.599 9.150 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.236 -11.597 8.715 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.127 -11.162 7.505 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.342 -10.073 7.974 1.00 20.55 H new ATOM 114 N THR A 7 -4.360 -6.384 6.825 1.00 7.41 N ATOM 115 CA THR A 7 -5.690 -5.815 6.645 1.00 7.48 C ATOM 116 C THR A 7 -6.389 -5.897 8.017 1.00 8.75 C ATOM 117 O THR A 7 -5.831 -6.405 8.992 1.00 8.58 O ATOM 118 CB THR A 7 -6.511 -6.476 5.563 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.940 -7.770 5.971 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.757 -6.590 4.298 1.00 9.17 C ATOM 0 H THR A 7 -4.366 -7.393 6.977 1.00 7.41 H new ATOM 0 HA THR A 7 -5.591 -4.786 6.298 1.00 7.48 H new ATOM 0 HB THR A 7 -7.381 -5.841 5.394 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.918 -7.785 6.037 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.381 -7.070 3.544 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.472 -5.596 3.953 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.860 -7.188 4.461 1.00 9.17 H new ATOM 128 N LEU A 8 -7.645 -5.392 8.067 1.00 9.84 N ATOM 129 CA LEU A 8 -8.396 -5.198 9.308 1.00 14.15 C ATOM 130 C LEU A 8 -9.347 -6.347 9.565 1.00 17.37 C ATOM 131 O LEU A 8 -10.165 -6.361 10.473 1.00 17.01 O ATOM 132 CB LEU A 8 -9.227 -3.889 9.044 1.00 16.63 C ATOM 133 CG LEU A 8 -8.510 -2.537 8.882 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.550 -1.424 8.642 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.684 -2.303 10.157 1.00 18.59 C ATOM 0 H LEU A 8 -8.160 -5.109 7.234 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.737 -5.137 10.174 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.813 -4.055 8.140 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.934 -3.783 9.867 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.843 -2.532 8.020 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.040 -0.468 8.528 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.116 -1.644 7.737 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.231 -1.373 9.492 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.159 -1.351 10.081 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.347 -2.283 11.022 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.959 -3.109 10.274 1.00 18.59 H new ATOM 147 N THR A 9 -9.234 -7.390 8.783 1.00 18.33 N ATOM 148 CA THR A 9 -10.021 -8.642 8.756 1.00 19.24 C ATOM 149 C THR A 9 -9.186 -9.907 9.082 1.00 19.48 C ATOM 150 O THR A 9 -9.709 -11.004 9.192 1.00 23.14 O ATOM 151 CB THR A 9 -10.599 -8.759 7.321 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.507 -8.839 6.405 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.323 -7.502 6.989 1.00 19.70 C ATOM 0 H THR A 9 -8.513 -7.405 8.061 1.00 18.33 H new ATOM 0 HA THR A 9 -10.792 -8.592 9.525 1.00 19.24 H new ATOM 0 HB THR A 9 -11.254 -9.628 7.260 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.852 -8.915 5.491 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.733 -7.574 5.982 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.134 -7.350 7.701 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.633 -6.660 7.040 1.00 19.70 H new ATOM 161 N GLY A 10 -7.942 -9.717 9.483 1.00 19.43 N ATOM 162 CA GLY A 10 -6.960 -10.754 9.681 1.00 18.74 C ATOM 163 C GLY A 10 -6.347 -11.325 8.472 1.00 17.62 C ATOM 164 O GLY A 10 -5.846 -12.440 8.449 1.00 19.74 O ATOM 0 H GLY A 10 -7.577 -8.787 9.688 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.164 -10.353 10.309 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.429 -11.564 10.239 1.00 18.74 H new ATOM 168 N LYS A 11 -6.554 -10.713 7.290 1.00 13.56 N ATOM 169 CA LYS A 11 -6.028 -11.101 6.036 1.00 11.91 C ATOM 170 C LYS A 11 -4.672 -10.474 5.741 1.00 10.18 C ATOM 171 O LYS A 11 -4.489 -9.274 5.999 1.00 9.10 O ATOM 172 CB LYS A 11 -7.009 -10.810 4.919 1.00 13.43 C ATOM 173 CG LYS A 11 -6.713 -11.710 3.701 1.00 16.69 C ATOM 174 CD LYS A 11 -7.511 -11.477 2.384 1.00 17.92 C ATOM 175 CE LYS A 11 -7.367 -12.716 1.463 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.136 -12.571 0.163 1.00 21.93 N ATOM 0 H LYS A 11 -7.139 -9.880 7.219 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.870 -12.178 6.090 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.028 -10.980 5.267 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.942 -9.761 4.630 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.653 -11.610 3.467 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.876 -12.743 4.007 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.562 -11.300 2.610 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.140 -10.588 1.875 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.312 -12.878 1.240 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.720 -13.601 1.993 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.666 -13.446 -0.026 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.800 -11.774 0.239 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.470 -12.394 -0.616 1.00 21.93 H new ATOM 190 N THR A 12 -3.740 -11.280 5.205 1.00 9.63 N ATOM 191 CA THR A 12 -2.414 -10.793 4.672 1.00 9.85 C ATOM 192 C THR A 12 -2.558 -10.738 3.189 1.00 11.66 C ATOM 193 O THR A 12 -3.128 -11.619 2.462 1.00 12.33 O ATOM 194 CB THR A 12 -1.181 -11.642 5.086 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.226 -11.807 6.473 1.00 10.91 O ATOM 196 CG2 THR A 12 0.171 -10.953 4.847 1.00 9.63 C ATOM 0 H THR A 12 -3.864 -12.289 5.120 1.00 9.63 H new ATOM 0 HA THR A 12 -2.202 -9.818 5.111 1.00 9.85 H new ATOM 0 HB THR A 12 -1.237 -12.555 4.493 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.625 -12.536 6.735 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.977 -11.615 5.163 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.282 -10.727 3.786 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.214 -10.028 5.421 1.00 9.63 H new ATOM 204 N ILE A 13 -1.911 -9.705 2.591 1.00 10.42 N ATOM 205 CA ILE A 13 -1.645 -9.640 1.132 1.00 11.84 C ATOM 206 C ILE A 13 -0.140 -9.757 1.035 1.00 10.55 C ATOM 207 O ILE A 13 0.667 -9.221 1.833 1.00 11.92 O ATOM 208 CB ILE A 13 -2.116 -8.384 0.333 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.528 -7.936 0.840 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.138 -8.800 -1.141 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.089 -6.692 0.174 1.00 16.46 C ATOM 0 H ILE A 13 -1.560 -8.897 3.105 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.237 -10.426 0.664 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.452 -7.531 0.470 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.228 -8.757 0.688 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.472 -7.760 1.914 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.462 -7.957 -1.752 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.138 -9.107 -1.447 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.830 -9.632 -1.274 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.069 -6.465 0.594 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.416 -5.852 0.347 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.185 -6.865 -0.898 1.00 16.46 H new ATOM 223 N THR A 14 0.441 -10.551 0.077 1.00 9.39 N ATOM 224 CA THR A 14 1.869 -10.636 -0.222 1.00 9.63 C ATOM 225 C THR A 14 2.058 -10.095 -1.628 1.00 11.20 C ATOM 226 O THR A 14 1.452 -10.579 -2.591 1.00 11.63 O ATOM 227 CB THR A 14 2.393 -12.053 -0.263 1.00 10.38 C ATOM 228 OG1 THR A 14 2.203 -12.611 1.033 1.00 16.30 O ATOM 229 CG2 THR A 14 3.935 -12.169 -0.495 1.00 11.66 C ATOM 0 H THR A 14 -0.115 -11.164 -0.518 1.00 9.39 H new ATOM 0 HA THR A 14 2.397 -10.090 0.560 1.00 9.63 H new ATOM 0 HB THR A 14 1.867 -12.543 -1.083 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.531 -13.534 1.043 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.223 -13.220 -0.510 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.195 -11.708 -1.448 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.464 -11.660 0.311 1.00 11.66 H new ATOM 237 N LEU A 15 2.904 -9.087 -1.810 1.00 8.29 N ATOM 238 CA LEU A 15 3.094 -8.337 -3.065 1.00 9.03 C ATOM 239 C LEU A 15 4.543 -8.436 -3.643 1.00 8.59 C ATOM 240 O LEU A 15 5.501 -8.690 -2.927 1.00 7.79 O ATOM 241 CB LEU A 15 2.780 -6.815 -2.891 1.00 11.08 C ATOM 242 CG LEU A 15 1.308 -6.525 -2.505 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.039 -5.060 -2.323 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.365 -7.109 -3.560 1.00 15.27 C ATOM 0 H LEU A 15 3.506 -8.749 -1.060 1.00 8.29 H new ATOM 0 HA LEU A 15 2.396 -8.806 -3.758 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.436 -6.403 -2.124 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.012 -6.296 -3.821 1.00 11.08 H new ATOM 0 HG LEU A 15 1.126 -7.005 -1.543 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.007 -4.913 -2.053 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.677 -4.669 -1.530 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.252 -4.533 -3.253 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.668 -6.900 -3.280 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.577 -6.656 -4.528 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.513 -8.187 -3.623 1.00 15.27 H new ATOM 256 N GLU A 16 4.708 -8.069 -4.933 1.00 11.04 N ATOM 257 CA GLU A 16 5.966 -8.007 -5.559 1.00 11.50 C ATOM 258 C GLU A 16 6.101 -6.583 -6.062 1.00 10.13 C ATOM 259 O GLU A 16 5.225 -6.109 -6.837 1.00 9.83 O ATOM 260 CB GLU A 16 6.140 -9.058 -6.714 1.00 17.22 C ATOM 261 CG GLU A 16 7.527 -9.131 -7.408 1.00 23.33 C ATOM 262 CD GLU A 16 8.788 -9.183 -6.547 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.901 -9.987 -5.613 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.709 -8.356 -6.848 1.00 28.90 O ATOM 0 H GLU A 16 3.933 -7.811 -5.544 1.00 11.04 H new ATOM 0 HA GLU A 16 6.755 -8.264 -4.853 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.913 -10.044 -6.309 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.391 -8.847 -7.478 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.529 -10.015 -8.046 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.612 -8.264 -8.063 1.00 23.33 H new ATOM 271 N VAL A 17 7.241 -5.881 -5.669 1.00 8.99 N ATOM 272 CA VAL A 17 7.426 -4.459 -5.834 1.00 8.85 C ATOM 273 C VAL A 17 8.917 -4.123 -5.993 1.00 8.04 C ATOM 274 O VAL A 17 9.731 -5.033 -5.844 1.00 8.99 O ATOM 275 CB VAL A 17 6.841 -3.630 -4.698 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.284 -3.641 -4.542 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.508 -4.138 -3.406 1.00 10.54 C ATOM 0 H VAL A 17 8.039 -6.338 -5.228 1.00 8.99 H new ATOM 0 HA VAL A 17 6.879 -4.193 -6.738 1.00 8.85 H new ATOM 0 HB VAL A 17 7.052 -2.585 -4.926 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.998 -3.013 -3.698 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.824 -3.257 -5.453 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.943 -4.661 -4.366 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.125 -3.577 -2.554 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.285 -5.197 -3.273 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.587 -4.001 -3.475 1.00 10.54 H new ATOM 287 N GLU A 18 9.255 -2.894 -6.358 1.00 7.29 N ATOM 288 CA GLU A 18 10.683 -2.486 -6.496 1.00 7.08 C ATOM 289 C GLU A 18 10.805 -1.063 -5.811 1.00 6.45 C ATOM 290 O GLU A 18 9.813 -0.503 -5.548 1.00 5.28 O ATOM 291 CB GLU A 18 10.985 -2.228 -8.022 1.00 10.28 C ATOM 292 CG GLU A 18 9.954 -1.356 -8.822 1.00 12.65 C ATOM 293 CD GLU A 18 10.464 -1.173 -10.197 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.748 -2.146 -10.967 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.616 -0.003 -10.611 1.00 18.17 O ATOM 0 H GLU A 18 8.583 -2.156 -6.566 1.00 7.29 H new ATOM 0 HA GLU A 18 11.344 -3.242 -6.071 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.961 -1.749 -8.096 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.066 -3.195 -8.518 1.00 10.28 H new ATOM 0 HG2 GLU A 18 8.979 -1.844 -8.841 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.818 -0.390 -8.337 1.00 12.65 H new ATOM 302 N PRO A 19 11.914 -0.502 -5.471 1.00 7.24 N ATOM 303 CA PRO A 19 12.059 0.828 -4.820 1.00 7.07 C ATOM 304 C PRO A 19 11.458 1.965 -5.521 1.00 6.65 C ATOM 305 O PRO A 19 11.001 2.886 -4.818 1.00 6.37 O ATOM 306 CB PRO A 19 13.573 0.994 -4.730 1.00 7.61 C ATOM 307 CG PRO A 19 14.085 -0.421 -4.494 1.00 8.16 C ATOM 308 CD PRO A 19 13.173 -1.198 -5.470 1.00 7.49 C ATOM 0 HA PRO A 19 11.523 0.838 -3.871 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.983 1.419 -5.646 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.854 1.661 -3.915 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.142 -0.528 -4.736 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.960 -0.743 -3.460 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.605 -1.226 -6.470 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.048 -2.232 -5.148 1.00 7.49 H new ATOM 316 N SER A 20 11.541 1.948 -6.888 1.00 6.80 N ATOM 317 CA SER A 20 10.988 3.036 -7.708 1.00 6.28 C ATOM 318 C SER A 20 9.446 3.088 -7.852 1.00 8.45 C ATOM 319 O SER A 20 8.910 4.120 -8.353 1.00 7.26 O ATOM 320 CB SER A 20 11.594 3.059 -9.189 1.00 8.57 C ATOM 321 OG SER A 20 13.028 3.041 -9.202 1.00 11.13 O ATOM 0 H SER A 20 11.981 1.199 -7.423 1.00 6.80 H new ATOM 0 HA SER A 20 11.291 3.908 -7.128 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.219 2.199 -9.744 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.241 3.951 -9.707 1.00 8.57 H new ATOM 0 HG SER A 20 13.347 3.054 -10.129 1.00 11.13 H new ATOM 327 N ASP A 21 8.693 2.019 -7.352 1.00 7.50 N ATOM 328 CA ASP A 21 7.225 2.037 -7.294 1.00 7.70 C ATOM 329 C ASP A 21 6.737 3.132 -6.399 1.00 7.08 C ATOM 330 O ASP A 21 7.109 3.397 -5.244 1.00 8.11 O ATOM 331 CB ASP A 21 6.598 0.699 -6.850 1.00 11.00 C ATOM 332 CG ASP A 21 6.697 -0.372 -7.893 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.521 -0.019 -9.084 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.902 -1.565 -7.559 1.00 18.03 O ATOM 0 H ASP A 21 9.109 1.159 -6.995 1.00 7.50 H new ATOM 0 HA ASP A 21 6.902 2.216 -8.320 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.091 0.358 -5.940 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.549 0.861 -6.603 1.00 11.00 H new ATOM 339 N THR A 22 5.688 3.780 -6.954 1.00 5.37 N ATOM 340 CA THR A 22 4.880 4.823 -6.337 1.00 6.01 C ATOM 341 C THR A 22 3.850 4.078 -5.501 1.00 8.01 C ATOM 342 O THR A 22 3.506 2.902 -5.790 1.00 8.11 O ATOM 343 CB THR A 22 4.282 5.973 -7.176 1.00 8.92 C ATOM 344 OG1 THR A 22 3.387 5.536 -8.206 1.00 10.22 O ATOM 345 CG2 THR A 22 5.385 6.737 -7.902 1.00 9.65 C ATOM 0 H THR A 22 5.375 3.566 -7.901 1.00 5.37 H new ATOM 0 HA THR A 22 5.571 5.448 -5.771 1.00 6.01 H new ATOM 0 HB THR A 22 3.742 6.583 -6.452 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.046 6.314 -8.695 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.944 7.543 -8.488 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.078 7.156 -7.173 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.922 6.058 -8.565 1.00 9.65 H new ATOM 353 N ILE A 23 3.256 4.762 -4.487 1.00 8.32 N ATOM 354 CA ILE A 23 2.246 4.290 -3.567 1.00 9.92 C ATOM 355 C ILE A 23 1.029 3.956 -4.421 1.00 10.01 C ATOM 356 O ILE A 23 0.312 3.036 -4.132 1.00 8.71 O ATOM 357 CB ILE A 23 1.950 5.308 -2.418 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.258 5.761 -1.570 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.782 4.881 -1.499 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.221 4.653 -1.403 1.00 12.30 C ATOM 0 H ILE A 23 3.508 5.732 -4.297 1.00 8.32 H new ATOM 0 HA ILE A 23 2.584 3.405 -3.028 1.00 9.92 H new ATOM 0 HB ILE A 23 1.619 6.203 -2.945 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.747 6.593 -2.076 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.947 6.122 -0.590 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.634 5.634 -0.725 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.129 4.783 -2.090 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.017 3.924 -1.033 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.080 5.001 -0.830 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.741 3.830 -0.873 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.553 4.309 -2.382 1.00 12.30 H new ATOM 372 N GLU A 24 0.774 4.780 -5.490 1.00 9.54 N ATOM 373 CA GLU A 24 -0.263 4.431 -6.387 1.00 11.81 C ATOM 374 C GLU A 24 -0.178 3.074 -7.135 1.00 11.14 C ATOM 375 O GLU A 24 -1.211 2.463 -7.248 1.00 10.62 O ATOM 376 CB GLU A 24 -0.213 5.590 -7.364 1.00 19.24 C ATOM 377 CG GLU A 24 -1.474 5.743 -8.293 1.00 27.76 C ATOM 378 CD GLU A 24 -1.545 7.040 -9.057 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.613 7.892 -8.970 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.467 7.165 -9.889 1.00 36.51 O ATOM 0 H GLU A 24 1.274 5.643 -5.704 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.188 4.277 -5.832 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.084 6.514 -6.800 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.669 5.475 -7.993 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.485 4.918 -9.005 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.371 5.649 -7.682 1.00 27.76 H new ATOM 387 N ASN A 25 1.039 2.692 -7.580 1.00 9.43 N ATOM 388 CA ASN A 25 1.386 1.331 -7.979 1.00 10.96 C ATOM 389 C ASN A 25 1.123 0.258 -6.976 1.00 9.68 C ATOM 390 O ASN A 25 0.534 -0.795 -7.319 1.00 9.33 O ATOM 391 CB ASN A 25 2.892 1.161 -8.366 1.00 16.78 C ATOM 392 CG ASN A 25 3.371 2.066 -9.490 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.609 2.732 -10.194 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.680 2.036 -9.760 1.00 24.70 N ATOM 0 H ASN A 25 1.818 3.344 -7.670 1.00 9.43 H new ATOM 0 HA ASN A 25 0.717 1.204 -8.830 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.502 1.349 -7.483 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.063 0.124 -8.656 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.050 2.565 -10.550 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.309 1.484 -9.176 1.00 24.70 H new ATOM 401 N VAL A 26 1.487 0.455 -5.667 1.00 6.52 N ATOM 402 CA VAL A 26 1.164 -0.471 -4.569 1.00 5.53 C ATOM 403 C VAL A 26 -0.387 -0.719 -4.445 1.00 4.42 C ATOM 404 O VAL A 26 -0.885 -1.835 -4.285 1.00 3.40 O ATOM 405 CB VAL A 26 1.843 -0.057 -3.260 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.664 -1.234 -2.217 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.309 0.298 -3.494 1.00 8.12 C ATOM 0 H VAL A 26 2.016 1.272 -5.361 1.00 6.52 H new ATOM 0 HA VAL A 26 1.586 -1.445 -4.815 1.00 5.53 H new ATOM 0 HB VAL A 26 1.378 0.843 -2.858 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.140 -0.961 -1.275 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.602 -1.412 -2.048 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.126 -2.140 -2.608 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.768 0.589 -2.549 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.832 -0.567 -3.901 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.375 1.127 -4.199 1.00 8.12 H new ATOM 417 N LYS A 27 -1.159 0.338 -4.646 1.00 2.64 N ATOM 418 CA LYS A 27 -2.648 0.347 -4.618 1.00 4.14 C ATOM 419 C LYS A 27 -3.196 -0.440 -5.808 1.00 5.58 C ATOM 420 O LYS A 27 -4.044 -1.351 -5.752 1.00 4.11 O ATOM 421 CB LYS A 27 -3.277 1.779 -4.583 1.00 3.97 C ATOM 422 CG LYS A 27 -2.904 2.491 -3.257 1.00 7.45 C ATOM 423 CD LYS A 27 -3.398 3.959 -3.146 1.00 9.02 C ATOM 424 CE LYS A 27 -3.301 4.577 -1.806 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.918 5.890 -1.777 1.00 15.47 N ATOM 0 H LYS A 27 -0.768 1.259 -4.843 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.937 -0.130 -3.681 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.920 2.363 -5.431 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.361 1.711 -4.676 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.316 1.920 -2.425 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.820 2.478 -3.146 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.827 4.568 -3.847 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.439 3.996 -3.467 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.783 3.932 -1.071 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.253 4.660 -1.518 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.435 6.485 -1.074 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.841 6.331 -2.716 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.921 5.796 -1.520 1.00 15.47 H new ATOM 439 N ALA A 28 -2.595 -0.194 -7.006 1.00 6.61 N ATOM 440 CA ALA A 28 -2.904 -0.872 -8.330 1.00 7.74 C ATOM 441 C ALA A 28 -2.652 -2.431 -8.288 1.00 9.17 C ATOM 442 O ALA A 28 -3.414 -3.244 -8.873 1.00 11.45 O ATOM 443 CB ALA A 28 -2.082 -0.238 -9.427 1.00 7.68 C ATOM 0 H ALA A 28 -1.855 0.502 -7.096 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.966 -0.731 -8.531 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.305 -0.725 -10.376 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.325 0.822 -9.497 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.022 -0.353 -9.200 1.00 7.68 H new ATOM 449 N LYS A 29 -1.563 -2.834 -7.575 1.00 8.96 N ATOM 450 CA LYS A 29 -1.221 -4.212 -7.385 1.00 7.90 C ATOM 451 C LYS A 29 -2.094 -4.970 -6.450 1.00 6.92 C ATOM 452 O LYS A 29 -2.440 -6.128 -6.631 1.00 6.87 O ATOM 453 CB LYS A 29 0.189 -4.283 -6.731 1.00 10.28 C ATOM 454 CG LYS A 29 1.316 -3.993 -7.743 1.00 14.94 C ATOM 455 CD LYS A 29 2.736 -3.717 -7.103 1.00 19.69 C ATOM 456 CE LYS A 29 3.816 -3.378 -8.083 1.00 22.63 C ATOM 457 NZ LYS A 29 4.131 -4.543 -8.957 1.00 24.98 N ATOM 0 H LYS A 29 -0.916 -2.185 -7.127 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.308 -4.653 -8.378 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.245 -3.565 -5.913 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.337 -5.272 -6.298 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.400 -4.841 -8.423 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.031 -3.129 -8.343 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.643 -2.898 -6.389 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.041 -4.598 -6.539 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.503 -2.533 -8.696 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.713 -3.068 -7.547 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.846 -4.266 -9.660 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.500 -5.323 -8.376 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.267 -4.854 -9.446 1.00 24.98 H new ATOM 471 N ILE A 30 -2.557 -4.365 -5.383 1.00 4.57 N ATOM 472 CA ILE A 30 -3.686 -4.824 -4.527 1.00 5.58 C ATOM 473 C ILE A 30 -5.003 -5.009 -5.331 1.00 7.26 C ATOM 474 O ILE A 30 -5.710 -6.004 -5.110 1.00 9.46 O ATOM 475 CB ILE A 30 -3.945 -3.878 -3.296 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.708 -3.968 -2.299 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.327 -4.137 -2.572 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.843 -3.223 -0.999 1.00 2.00 C ATOM 0 H ILE A 30 -2.152 -3.490 -5.049 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.374 -5.796 -4.146 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.029 -2.858 -3.671 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.526 -5.019 -2.074 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.824 -3.595 -2.816 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.434 -3.448 -1.735 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.143 -3.980 -3.278 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.358 -5.162 -2.204 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.939 -3.360 -0.406 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.988 -2.162 -1.201 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.701 -3.607 -0.447 1.00 2.00 H new ATOM 490 N GLN A 31 -5.365 -4.036 -6.238 1.00 7.06 N ATOM 491 CA GLN A 31 -6.537 -4.174 -7.137 1.00 8.67 C ATOM 492 C GLN A 31 -6.429 -5.395 -7.910 1.00 10.90 C ATOM 493 O GLN A 31 -7.328 -6.229 -7.945 1.00 9.63 O ATOM 494 CB GLN A 31 -6.694 -2.866 -7.940 1.00 9.12 C ATOM 495 CG GLN A 31 -8.051 -2.673 -8.685 1.00 10.76 C ATOM 496 CD GLN A 31 -8.347 -3.645 -9.848 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.507 -4.187 -10.560 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.699 -3.916 -10.010 1.00 14.76 N ATOM 0 H GLN A 31 -4.856 -3.159 -6.354 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.471 -4.294 -6.588 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.555 -2.027 -7.258 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.890 -2.816 -8.674 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.856 -2.761 -7.955 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.084 -1.656 -9.075 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.386 -3.458 -9.411 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.005 -4.573 -10.728 1.00 14.76 H new ATOM 507 N ASP A 32 -5.294 -5.674 -8.586 1.00 10.93 N ATOM 508 CA ASP A 32 -4.999 -6.938 -9.267 1.00 14.01 C ATOM 509 C ASP A 32 -5.134 -8.267 -8.493 1.00 14.04 C ATOM 510 O ASP A 32 -5.757 -9.273 -8.940 1.00 13.39 O ATOM 511 CB ASP A 32 -3.683 -6.672 -10.003 1.00 18.01 C ATOM 512 CG ASP A 32 -3.430 -7.747 -11.029 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.242 -8.016 -11.918 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.353 -8.350 -10.805 1.00 26.29 O ATOM 0 H ASP A 32 -4.536 -4.997 -8.671 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.808 -7.186 -9.954 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.721 -5.697 -10.490 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.860 -6.640 -9.289 1.00 18.01 H new ATOM 519 N LYS A 33 -4.622 -8.252 -7.236 1.00 14.22 N ATOM 520 CA LYS A 33 -4.814 -9.302 -6.329 1.00 14.00 C ATOM 521 C LYS A 33 -6.230 -9.554 -5.808 1.00 12.37 C ATOM 522 O LYS A 33 -6.733 -10.664 -5.850 1.00 12.17 O ATOM 523 CB LYS A 33 -3.957 -9.113 -5.039 1.00 18.62 C ATOM 524 CG LYS A 33 -2.441 -9.366 -5.107 1.00 24.00 C ATOM 525 CD LYS A 33 -2.084 -10.748 -5.762 1.00 27.61 C ATOM 526 CE LYS A 33 -0.587 -10.805 -6.147 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.062 -12.145 -6.606 1.00 30.06 N ATOM 0 H LYS A 33 -4.066 -7.482 -6.865 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.527 -10.149 -6.952 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.105 -8.090 -4.693 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.366 -9.771 -4.273 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -1.969 -8.566 -5.677 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.025 -9.328 -4.100 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.316 -11.555 -5.067 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.698 -10.904 -6.649 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.410 -10.079 -6.941 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.000 -10.485 -5.286 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.949 -12.062 -6.836 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.188 -12.845 -5.848 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.585 -12.452 -7.451 1.00 30.06 H new ATOM 541 N GLU A 34 -6.815 -8.493 -5.236 1.00 10.11 N ATOM 542 CA GLU A 34 -7.937 -8.602 -4.318 1.00 10.07 C ATOM 543 C GLU A 34 -9.183 -7.853 -4.806 1.00 9.32 C ATOM 544 O GLU A 34 -10.155 -7.867 -4.051 1.00 11.61 O ATOM 545 CB GLU A 34 -7.432 -7.906 -3.048 1.00 14.77 C ATOM 546 CG GLU A 34 -6.474 -8.817 -2.196 1.00 18.75 C ATOM 547 CD GLU A 34 -7.137 -10.124 -1.651 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.302 -9.960 -1.181 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.562 -11.242 -1.697 1.00 25.19 O ATOM 0 H GLU A 34 -6.515 -7.533 -5.404 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.232 -9.644 -4.193 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.907 -6.992 -3.324 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.285 -7.611 -2.437 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.613 -9.089 -2.807 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.097 -8.238 -1.353 1.00 18.75 H new ATOM 556 N GLY A 35 -9.221 -7.254 -5.992 1.00 7.22 N ATOM 557 CA GLY A 35 -10.435 -6.575 -6.478 1.00 6.29 C ATOM 558 C GLY A 35 -10.677 -5.242 -5.861 1.00 6.93 C ATOM 559 O GLY A 35 -11.733 -4.756 -6.173 1.00 7.41 O ATOM 0 H GLY A 35 -8.432 -7.220 -6.638 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.362 -6.455 -7.559 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.297 -7.214 -6.285 1.00 6.29 H new ATOM 563 N ILE A 36 -9.841 -4.631 -4.934 1.00 5.86 N ATOM 564 CA ILE A 36 -10.220 -3.529 -4.083 1.00 6.07 C ATOM 565 C ILE A 36 -9.956 -2.216 -4.845 1.00 6.36 C ATOM 566 O ILE A 36 -8.769 -2.045 -5.195 1.00 6.18 O ATOM 567 CB ILE A 36 -9.522 -3.556 -2.729 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.428 -4.947 -2.044 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.328 -2.537 -1.879 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.568 -5.004 -0.806 1.00 9.49 C ATOM 0 H ILE A 36 -8.876 -4.930 -4.790 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.282 -3.613 -3.850 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.468 -3.302 -2.844 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.435 -5.272 -1.781 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.040 -5.664 -2.768 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.902 -2.482 -0.877 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.281 -1.554 -2.348 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.367 -2.859 -1.814 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.571 -6.018 -0.407 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.547 -4.716 -1.058 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.963 -4.319 -0.056 1.00 9.49 H new ATOM 582 N PRO A 37 -10.911 -1.306 -5.103 1.00 8.65 N ATOM 583 CA PRO A 37 -10.665 -0.131 -5.922 1.00 9.18 C ATOM 584 C PRO A 37 -9.458 0.765 -5.461 1.00 9.85 C ATOM 585 O PRO A 37 -9.348 0.983 -4.258 1.00 8.51 O ATOM 586 CB PRO A 37 -11.909 0.694 -5.792 1.00 11.42 C ATOM 587 CG PRO A 37 -13.030 -0.400 -5.710 1.00 9.27 C ATOM 588 CD PRO A 37 -12.379 -1.455 -4.834 1.00 8.33 C ATOM 0 HA PRO A 37 -10.417 -0.464 -6.930 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.889 1.323 -4.902 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.049 1.356 -6.647 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.947 -0.012 -5.267 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.291 -0.791 -6.693 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.609 -1.294 -3.781 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.730 -2.455 -5.088 1.00 8.33 H new ATOM 596 N PRO A 38 -8.603 1.391 -6.322 1.00 8.71 N ATOM 597 CA PRO A 38 -7.307 2.000 -5.955 1.00 9.08 C ATOM 598 C PRO A 38 -7.599 3.398 -5.313 1.00 9.28 C ATOM 599 O PRO A 38 -6.715 3.925 -4.588 1.00 6.50 O ATOM 600 CB PRO A 38 -6.522 2.216 -7.353 1.00 10.31 C ATOM 601 CG PRO A 38 -7.617 2.054 -8.388 1.00 10.81 C ATOM 602 CD PRO A 38 -8.657 1.129 -7.753 1.00 12.00 C ATOM 0 HA PRO A 38 -6.733 1.390 -5.258 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.058 3.201 -7.407 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.728 1.482 -7.487 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -8.056 3.017 -8.646 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -7.224 1.626 -9.310 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.652 1.330 -8.150 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.433 0.084 -7.968 1.00 12.00 H new ATOM 610 N ASP A 39 -8.765 3.905 -5.643 1.00 11.20 N ATOM 611 CA ASP A 39 -9.195 5.197 -5.083 1.00 14.96 C ATOM 612 C ASP A 39 -9.810 5.176 -3.706 1.00 13.99 C ATOM 613 O ASP A 39 -9.663 6.203 -3.002 1.00 13.75 O ATOM 614 CB ASP A 39 -10.268 5.845 -5.975 1.00 24.16 C ATOM 615 CG ASP A 39 -9.743 6.043 -7.357 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.655 6.655 -7.527 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.384 5.577 -8.268 1.00 35.55 O ATOM 0 H ASP A 39 -9.430 3.466 -6.280 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.253 5.742 -5.028 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.156 5.214 -6.003 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.571 6.803 -5.553 1.00 24.16 H new ATOM 622 N GLN A 40 -10.373 4.051 -3.226 1.00 11.60 N ATOM 623 CA GLN A 40 -10.723 3.766 -1.868 1.00 10.76 C ATOM 624 C GLN A 40 -9.484 3.608 -0.944 1.00 8.01 C ATOM 625 O GLN A 40 -9.506 4.157 0.133 1.00 8.96 O ATOM 626 CB GLN A 40 -11.539 2.459 -1.809 1.00 11.14 C ATOM 627 CG GLN A 40 -12.875 2.617 -2.495 1.00 14.85 C ATOM 628 CD GLN A 40 -13.665 1.354 -2.190 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.197 0.418 -1.522 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.962 1.413 -2.613 1.00 18.16 N ATOM 0 H GLN A 40 -10.603 3.274 -3.845 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.304 4.616 -1.510 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.977 1.655 -2.283 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.693 2.170 -0.769 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.398 3.500 -2.129 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.747 2.745 -3.570 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.284 2.212 -3.160 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.609 0.659 -2.382 1.00 18.16 H new ATOM 639 N GLN A 41 -8.444 2.927 -1.460 1.00 6.52 N ATOM 640 CA GLN A 41 -7.247 2.504 -0.759 1.00 3.87 C ATOM 641 C GLN A 41 -6.385 3.565 -0.163 1.00 4.79 C ATOM 642 O GLN A 41 -6.121 4.580 -0.749 1.00 6.34 O ATOM 643 CB GLN A 41 -6.320 1.666 -1.755 1.00 4.20 C ATOM 644 CG GLN A 41 -6.990 0.307 -1.993 1.00 3.20 C ATOM 645 CD GLN A 41 -5.932 -0.469 -2.830 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.776 -0.539 -2.405 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.328 -1.153 -3.921 1.00 7.13 N ATOM 0 H GLN A 41 -8.430 2.646 -2.441 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.643 1.935 0.082 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.193 2.199 -2.697 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.326 1.532 -1.329 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.213 -0.202 -1.055 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.932 0.411 -2.531 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.290 -1.076 -4.250 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.665 -1.748 -4.418 1.00 7.13 H new ATOM 656 N ARG A 42 -5.877 3.221 0.998 1.00 5.73 N ATOM 657 CA ARG A 42 -4.917 4.033 1.721 1.00 6.97 C ATOM 658 C ARG A 42 -3.959 3.072 2.470 1.00 7.15 C ATOM 659 O ARG A 42 -4.349 2.087 3.047 1.00 7.33 O ATOM 660 CB ARG A 42 -5.584 5.015 2.778 1.00 13.23 C ATOM 661 CG ARG A 42 -6.374 6.179 2.169 1.00 21.27 C ATOM 662 CD ARG A 42 -6.784 7.142 3.283 1.00 26.14 C ATOM 663 NE ARG A 42 -7.276 8.410 2.732 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.868 9.376 3.475 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.329 9.142 4.706 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.895 10.604 3.011 1.00 36.39 N ATOM 0 H ARG A 42 -6.122 2.355 1.477 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.400 4.661 0.995 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.251 4.438 3.418 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.801 5.422 3.418 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.767 6.698 1.428 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.257 5.804 1.652 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.559 6.684 3.897 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.932 7.332 3.935 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.166 8.574 1.731 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.241 8.212 5.115 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.769 9.893 5.237 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.475 10.817 2.106 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.336 11.345 3.555 1.00 36.39 H new ATOM 680 N LEU A 43 -2.609 3.318 2.348 1.00 4.65 N ATOM 681 CA LEU A 43 -1.646 2.348 2.862 1.00 3.51 C ATOM 682 C LEU A 43 -0.786 3.088 3.856 1.00 5.56 C ATOM 683 O LEU A 43 -0.257 4.117 3.595 1.00 4.19 O ATOM 684 CB LEU A 43 -0.769 1.927 1.676 1.00 3.74 C ATOM 685 CG LEU A 43 -1.498 0.872 0.797 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.707 0.450 -0.436 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.833 -0.367 1.665 1.00 6.41 C ATOM 0 H LEU A 43 -2.203 4.148 1.915 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.121 1.481 3.321 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.521 2.801 1.073 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.172 1.515 2.042 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.408 1.341 0.423 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.278 -0.287 -1.000 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.519 1.321 -1.064 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.243 0.014 -0.127 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.345 -1.111 1.055 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.911 -0.794 2.061 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.479 -0.069 2.491 1.00 6.41 H new ATOM 699 N ILE A 44 -0.705 2.574 5.068 1.00 4.58 N ATOM 700 CA ILE A 44 -0.036 3.115 6.146 1.00 5.55 C ATOM 701 C ILE A 44 1.202 2.272 6.325 1.00 5.46 C ATOM 702 O ILE A 44 1.185 1.014 6.322 1.00 6.04 O ATOM 703 CB ILE A 44 -0.836 3.149 7.466 1.00 6.80 C ATOM 704 CG1 ILE A 44 -1.838 4.331 7.345 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.018 3.442 8.695 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.937 4.386 8.474 1.00 13.90 C ATOM 0 H ILE A 44 -1.158 1.691 5.302 1.00 4.58 H new ATOM 0 HA ILE A 44 0.170 4.163 5.929 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.278 2.160 7.589 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.278 5.266 7.357 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.335 4.270 6.377 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.666 3.445 9.571 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.748 2.676 8.813 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.457 4.418 8.592 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.589 5.243 8.306 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.528 3.471 8.451 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.455 4.482 9.447 1.00 13.90 H new ATOM 718 N PHE A 45 2.312 2.913 6.672 1.00 6.75 N ATOM 719 CA PHE A 45 3.522 2.246 7.168 1.00 4.70 C ATOM 720 C PHE A 45 4.006 2.959 8.366 1.00 6.34 C ATOM 721 O PHE A 45 4.152 4.197 8.338 1.00 5.45 O ATOM 722 CB PHE A 45 4.545 2.112 6.005 1.00 5.51 C ATOM 723 CG PHE A 45 5.901 1.531 6.417 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.057 0.128 6.545 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.011 2.328 6.651 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.217 -0.505 6.957 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.184 1.708 7.046 1.00 6.64 C ATOM 728 CZ PHE A 45 8.272 0.349 7.244 1.00 6.84 C ATOM 0 H PHE A 45 2.404 3.927 6.618 1.00 6.75 H new ATOM 0 HA PHE A 45 3.328 1.225 7.497 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.113 1.480 5.229 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.704 3.095 5.563 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.207 -0.493 6.303 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.962 3.400 6.529 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.295 -1.578 7.048 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.064 2.314 7.205 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.190 -0.065 7.635 1.00 6.84 H new ATOM 738 N ALA A 46 4.144 2.279 9.494 1.00 6.53 N ATOM 739 CA ALA A 46 4.757 2.755 10.752 1.00 7.15 C ATOM 740 C ALA A 46 3.870 3.879 11.427 1.00 9.00 C ATOM 741 O ALA A 46 4.388 4.764 12.049 1.00 11.15 O ATOM 742 CB ALA A 46 6.225 3.082 10.537 1.00 8.99 C ATOM 0 H ALA A 46 3.814 1.317 9.574 1.00 6.53 H new ATOM 0 HA ALA A 46 4.769 1.960 11.498 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.661 3.431 11.473 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.752 2.188 10.202 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.317 3.862 9.781 1.00 8.99 H new ATOM 748 N GLY A 47 2.542 3.779 11.255 1.00 9.35 N ATOM 749 CA GLY A 47 1.682 4.900 11.805 1.00 11.68 C ATOM 750 C GLY A 47 1.705 6.123 10.880 1.00 11.14 C ATOM 751 O GLY A 47 1.233 7.202 11.270 1.00 13.93 O ATOM 0 H GLY A 47 2.051 3.017 10.787 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.657 4.550 11.924 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.039 5.183 12.795 1.00 11.68 H new ATOM 755 N LYS A 48 2.312 6.005 9.679 1.00 10.47 N ATOM 756 CA LYS A 48 2.329 7.150 8.796 1.00 8.82 C ATOM 757 C LYS A 48 1.580 6.780 7.523 1.00 7.68 C ATOM 758 O LYS A 48 1.796 5.704 6.961 1.00 6.47 O ATOM 759 CB LYS A 48 3.747 7.572 8.379 1.00 9.74 C ATOM 760 CG LYS A 48 4.584 8.086 9.521 1.00 14.14 C ATOM 761 CD LYS A 48 5.994 8.496 9.231 1.00 16.32 C ATOM 762 CE LYS A 48 6.822 7.217 8.918 1.00 20.04 C ATOM 763 NZ LYS A 48 8.239 7.611 8.686 1.00 23.92 N ATOM 0 H LYS A 48 2.771 5.165 9.327 1.00 10.47 H new ATOM 0 HA LYS A 48 1.872 7.979 9.337 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.252 6.719 7.925 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.677 8.346 7.614 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.069 8.944 9.952 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.612 7.313 10.288 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.023 9.183 8.385 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.419 9.024 10.085 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.757 6.512 9.747 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.421 6.713 8.039 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.805 6.764 8.475 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.289 8.270 7.883 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.614 8.075 9.538 1.00 23.92 H new ATOM 777 N GLN A 49 0.719 7.664 6.944 1.00 8.89 N ATOM 778 CA GLN A 49 0.106 7.435 5.666 1.00 7.18 C ATOM 779 C GLN A 49 0.945 8.028 4.561 1.00 8.23 C ATOM 780 O GLN A 49 1.524 9.173 4.688 1.00 9.70 O ATOM 781 CB GLN A 49 -1.340 8.130 5.697 1.00 11.67 C ATOM 782 CG GLN A 49 -2.240 7.904 4.455 1.00 15.82 C ATOM 783 CD GLN A 49 -3.641 8.356 4.677 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.389 7.927 5.551 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.102 9.283 3.785 1.00 20.67 N ATOM 0 H GLN A 49 0.450 8.548 7.376 1.00 8.89 H new ATOM 0 HA GLN A 49 0.017 6.366 5.474 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.874 7.769 6.576 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.201 9.203 5.827 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.820 8.439 3.603 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.240 6.845 4.198 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.484 9.642 3.057 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.064 9.616 3.847 1.00 20.67 H new ATOM 794 N LEU A 50 1.033 7.219 3.541 1.00 6.51 N ATOM 795 CA LEU A 50 1.868 7.425 2.463 1.00 7.41 C ATOM 796 C LEU A 50 1.220 8.136 1.271 1.00 8.27 C ATOM 797 O LEU A 50 0.147 7.742 0.790 1.00 8.34 O ATOM 798 CB LEU A 50 2.436 6.061 2.024 1.00 7.13 C ATOM 799 CG LEU A 50 2.846 5.047 3.121 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.437 3.795 2.488 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.836 5.583 4.129 1.00 9.11 C ATOM 0 H LEU A 50 0.482 6.364 3.467 1.00 6.51 H new ATOM 0 HA LEU A 50 2.653 8.103 2.798 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.692 5.580 1.389 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.311 6.250 1.403 1.00 7.13 H new ATOM 0 HG LEU A 50 1.925 4.826 3.661 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.721 3.091 3.270 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.696 3.333 1.835 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.318 4.063 1.904 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.067 4.808 4.860 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.750 5.883 3.617 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.406 6.445 4.639 1.00 9.11 H new ATOM 813 N GLU A 51 1.869 9.123 0.631 1.00 9.43 N ATOM 814 CA GLU A 51 1.287 9.861 -0.526 1.00 11.90 C ATOM 815 C GLU A 51 1.421 9.134 -1.911 1.00 11.49 C ATOM 816 O GLU A 51 2.382 8.479 -2.280 1.00 9.88 O ATOM 817 CB GLU A 51 1.805 11.311 -0.539 1.00 16.56 C ATOM 818 CG GLU A 51 1.735 12.051 0.792 1.00 26.06 C ATOM 819 CD GLU A 51 1.950 13.549 0.622 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.391 14.068 -0.453 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.599 14.252 1.586 1.00 32.13 O ATOM 0 H GLU A 51 2.804 9.437 0.890 1.00 9.43 H new ATOM 0 HA GLU A 51 0.208 9.883 -0.374 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.842 11.304 -0.875 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.234 11.874 -1.277 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.764 11.874 1.255 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.489 11.651 1.470 1.00 26.06 H new ATOM 828 N ASP A 52 0.369 9.311 -2.728 1.00 12.71 N ATOM 829 CA ASP A 52 0.176 8.517 -3.878 1.00 16.56 C ATOM 830 C ASP A 52 1.258 8.658 -4.972 1.00 15.83 C ATOM 831 O ASP A 52 1.813 7.669 -5.500 1.00 17.21 O ATOM 832 CB ASP A 52 -1.166 8.876 -4.431 1.00 21.05 C ATOM 833 CG ASP A 52 -2.246 8.369 -3.503 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.406 8.952 -2.390 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.014 7.430 -3.857 1.00 28.37 O ATOM 0 H ASP A 52 -0.352 10.017 -2.580 1.00 12.71 H new ATOM 0 HA ASP A 52 0.247 7.473 -3.571 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.247 9.957 -4.544 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.290 8.441 -5.423 1.00 21.05 H new ATOM 840 N GLY A 53 1.657 9.876 -5.295 1.00 15.00 N ATOM 841 CA GLY A 53 2.804 10.069 -6.149 1.00 11.77 C ATOM 842 C GLY A 53 4.162 9.892 -5.564 1.00 11.10 C ATOM 843 O GLY A 53 5.136 10.157 -6.247 1.00 11.25 O ATOM 0 H GLY A 53 1.206 10.735 -4.980 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.712 9.380 -6.989 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.748 11.078 -6.557 1.00 11.77 H new ATOM 847 N ARG A 54 4.230 9.507 -4.273 1.00 8.53 N ATOM 848 CA ARG A 54 5.518 9.254 -3.613 1.00 9.05 C ATOM 849 C ARG A 54 5.966 7.827 -3.746 1.00 8.96 C ATOM 850 O ARG A 54 5.175 6.925 -3.983 1.00 11.60 O ATOM 851 CB ARG A 54 5.525 9.651 -2.158 1.00 7.97 C ATOM 852 CG ARG A 54 5.640 11.193 -1.885 1.00 9.62 C ATOM 853 CD ARG A 54 7.112 11.568 -1.740 1.00 12.20 C ATOM 854 NE ARG A 54 7.273 13.039 -1.847 1.00 18.23 N ATOM 855 CZ ARG A 54 8.415 13.776 -1.781 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.606 13.179 -1.643 1.00 25.50 N ATOM 857 NH2 ARG A 54 8.382 15.117 -1.844 1.00 23.38 N ATOM 0 H ARG A 54 3.415 9.367 -3.676 1.00 8.53 H new ATOM 0 HA ARG A 54 6.228 9.891 -4.141 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.610 9.284 -1.693 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.357 9.148 -1.665 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.188 11.754 -2.703 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.094 11.456 -0.979 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.491 11.221 -0.779 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.700 11.072 -2.512 1.00 12.20 H new ATOM 0 HE ARG A 54 6.413 13.569 -1.989 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.663 12.162 -1.586 1.00 25.50 H new ATOM 0 HH12 ARG A 54 10.456 13.741 -1.595 1.00 25.50 H new ATOM 0 HH21 ARG A 54 7.490 15.601 -1.943 1.00 23.38 H new ATOM 0 HH22 ARG A 54 9.249 15.651 -1.793 1.00 23.38 H new ATOM 871 N THR A 55 7.225 7.477 -3.516 1.00 9.05 N ATOM 872 CA THR A 55 7.677 6.146 -3.789 1.00 9.03 C ATOM 873 C THR A 55 7.833 5.337 -2.531 1.00 8.15 C ATOM 874 O THR A 55 7.690 5.919 -1.461 1.00 5.91 O ATOM 875 CB THR A 55 8.977 6.090 -4.577 1.00 11.15 C ATOM 876 OG1 THR A 55 9.997 6.687 -3.767 1.00 11.95 O ATOM 877 CG2 THR A 55 8.934 6.926 -5.880 1.00 11.71 C ATOM 0 H THR A 55 7.938 8.103 -3.142 1.00 9.05 H new ATOM 0 HA THR A 55 6.893 5.713 -4.410 1.00 9.03 H new ATOM 0 HB THR A 55 9.156 5.045 -4.832 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.756 7.616 -3.570 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.891 6.845 -6.396 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.140 6.552 -6.526 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.741 7.971 -5.636 1.00 11.71 H new ATOM 885 N LEU A 56 8.046 4.031 -2.603 1.00 6.91 N ATOM 886 CA LEU A 56 8.530 3.137 -1.576 1.00 8.29 C ATOM 887 C LEU A 56 9.903 3.579 -1.071 1.00 8.05 C ATOM 888 O LEU A 56 10.203 3.463 0.146 1.00 10.17 O ATOM 889 CB LEU A 56 8.606 1.639 -2.109 1.00 6.60 C ATOM 890 CG LEU A 56 7.159 1.141 -2.365 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.238 -0.176 -3.149 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.359 0.966 -1.073 1.00 8.64 C ATOM 0 H LEU A 56 7.864 3.527 -3.471 1.00 6.91 H new ATOM 0 HA LEU A 56 7.822 3.175 -0.748 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.192 1.591 -3.027 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.104 1.001 -1.379 1.00 6.60 H new ATOM 0 HG LEU A 56 6.625 1.896 -2.943 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.231 -0.546 -3.341 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.749 -0.005 -4.097 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.791 -0.913 -2.567 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.355 0.616 -1.312 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.855 0.236 -0.434 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.296 1.921 -0.552 1.00 8.64 H new ATOM 904 N SER A 57 10.759 4.172 -1.969 1.00 8.92 N ATOM 905 CA SER A 57 12.050 4.686 -1.488 1.00 9.00 C ATOM 906 C SER A 57 11.955 5.937 -0.586 1.00 9.44 C ATOM 907 O SER A 57 12.686 6.082 0.438 1.00 10.91 O ATOM 908 CB SER A 57 12.935 4.956 -2.716 1.00 10.32 C ATOM 909 OG SER A 57 14.321 5.228 -2.433 1.00 13.59 O ATOM 0 H SER A 57 10.578 4.293 -2.966 1.00 8.92 H new ATOM 0 HA SER A 57 12.485 3.926 -0.840 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.880 4.092 -3.379 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.520 5.804 -3.262 1.00 10.32 H new ATOM 0 HG SER A 57 14.802 5.385 -3.273 1.00 13.59 H new ATOM 915 N ASP A 58 11.000 6.878 -0.857 1.00 9.11 N ATOM 916 CA ASP A 58 10.798 8.029 0.017 1.00 7.91 C ATOM 917 C ASP A 58 10.624 7.649 1.513 1.00 9.12 C ATOM 918 O ASP A 58 11.117 8.392 2.412 1.00 8.61 O ATOM 919 CB ASP A 58 9.606 8.851 -0.480 1.00 8.41 C ATOM 920 CG ASP A 58 9.896 9.528 -1.741 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.624 10.551 -1.726 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.309 9.148 -2.793 1.00 11.70 O ATOM 0 H ASP A 58 10.378 6.845 -1.665 1.00 9.11 H new ATOM 0 HA ASP A 58 11.707 8.629 -0.031 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.744 8.197 -0.610 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.335 9.590 0.274 1.00 8.41 H new ATOM 927 N TYR A 59 9.927 6.503 1.799 1.00 7.97 N ATOM 928 CA TYR A 59 9.492 6.076 3.120 1.00 8.45 C ATOM 929 C TYR A 59 10.372 4.945 3.553 1.00 10.98 C ATOM 930 O TYR A 59 10.157 4.353 4.631 1.00 12.95 O ATOM 931 CB TYR A 59 8.026 5.567 3.187 1.00 7.94 C ATOM 932 CG TYR A 59 7.100 6.703 2.676 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.918 7.867 3.447 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.360 6.608 1.461 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.136 8.948 3.084 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.581 7.708 1.022 1.00 6.52 C ATOM 937 CZ TYR A 59 5.444 8.844 1.831 1.00 6.76 C ATOM 938 OH TYR A 59 4.593 9.922 1.423 1.00 7.63 O ATOM 0 H TYR A 59 9.655 5.844 1.069 1.00 7.97 H new ATOM 0 HA TYR A 59 9.555 6.955 3.761 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.905 4.673 2.576 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.764 5.293 4.209 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.429 7.920 4.397 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.393 5.700 0.877 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.051 9.824 3.710 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.091 7.670 0.060 1.00 6.52 H new ATOM 0 HH TYR A 59 5.138 10.643 1.044 1.00 7.63 H new ATOM 948 N ASN A 60 11.450 4.525 2.784 1.00 12.38 N ATOM 949 CA ASN A 60 12.446 3.564 3.064 1.00 13.94 C ATOM 950 C ASN A 60 11.897 2.171 3.307 1.00 14.16 C ATOM 951 O ASN A 60 12.426 1.411 4.094 1.00 14.26 O ATOM 952 CB ASN A 60 13.539 3.987 4.171 1.00 19.23 C ATOM 953 CG ASN A 60 14.264 5.253 3.766 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.843 6.371 4.029 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.502 5.130 3.160 1.00 24.09 N ATOM 0 H ASN A 60 11.602 4.936 1.863 1.00 12.38 H new ATOM 0 HA ASN A 60 13.007 3.529 2.130 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.048 4.137 5.132 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.258 3.179 4.303 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.047 5.964 2.940 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.869 4.206 2.933 1.00 24.09 H new ATOM 962 N ILE A 61 10.860 1.812 2.537 1.00 11.08 N ATOM 963 CA ILE A 61 10.256 0.526 2.716 1.00 11.78 C ATOM 964 C ILE A 61 11.012 -0.499 1.899 1.00 13.74 C ATOM 965 O ILE A 61 11.158 -0.378 0.690 1.00 14.60 O ATOM 966 CB ILE A 61 8.808 0.583 2.233 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.978 1.622 3.060 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.082 -0.770 2.215 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.750 2.103 2.316 1.00 11.42 C ATOM 0 H ILE A 61 10.445 2.392 1.807 1.00 11.08 H new ATOM 0 HA ILE A 61 10.285 0.249 3.770 1.00 11.78 H new ATOM 0 HB ILE A 61 8.877 0.902 1.193 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.674 1.171 4.004 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.610 2.476 3.304 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.061 -0.631 1.858 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.608 -1.456 1.551 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.061 -1.185 3.223 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.209 2.821 2.932 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.053 2.580 1.384 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.102 1.254 2.096 1.00 11.42 H new ATOM 981 N GLN A 62 11.541 -1.520 2.585 1.00 13.97 N ATOM 982 CA GLN A 62 12.493 -2.422 2.010 1.00 15.52 C ATOM 983 C GLN A 62 11.946 -3.802 2.011 1.00 13.94 C ATOM 984 O GLN A 62 10.874 -4.045 2.533 1.00 12.15 O ATOM 985 CB GLN A 62 13.926 -2.343 2.673 1.00 19.53 C ATOM 986 CG GLN A 62 14.540 -0.985 2.411 1.00 26.38 C ATOM 987 CD GLN A 62 15.662 -0.602 3.382 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.053 -1.420 4.250 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.203 0.635 3.279 1.00 32.71 N ATOM 0 H GLN A 62 11.307 -1.727 3.556 1.00 13.97 H new ATOM 0 HA GLN A 62 12.652 -2.108 0.978 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.850 -2.516 3.746 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.567 -3.126 2.268 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.933 -0.967 1.395 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.757 -0.229 2.463 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.867 1.281 2.565 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.947 0.921 3.916 1.00 32.71 H new ATOM 998 N LYS A 63 12.679 -4.812 1.455 1.00 11.73 N ATOM 999 CA LYS A 63 12.249 -6.183 1.292 1.00 11.97 C ATOM 1000 C LYS A 63 11.660 -6.880 2.545 1.00 10.41 C ATOM 1001 O LYS A 63 12.268 -6.878 3.602 1.00 9.59 O ATOM 1002 CB LYS A 63 13.516 -6.904 0.776 1.00 13.73 C ATOM 1003 CG LYS A 63 13.333 -8.417 0.443 1.00 16.98 C ATOM 1004 CD LYS A 63 14.705 -9.001 0.127 1.00 20.19 C ATOM 1005 CE LYS A 63 14.777 -10.509 -0.019 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.115 -11.070 -0.399 1.00 25.97 N ATOM 0 H LYS A 63 13.623 -4.657 1.101 1.00 11.73 H new ATOM 0 HA LYS A 63 11.397 -6.220 0.613 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.866 -6.391 -0.120 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.301 -6.806 1.526 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.881 -8.940 1.286 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.661 -8.541 -0.406 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.064 -8.550 -0.798 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.395 -8.701 0.916 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.471 -10.960 0.925 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.050 -10.816 -0.770 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.050 -12.105 -0.471 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.408 -10.677 -1.316 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.816 -10.817 0.326 1.00 25.97 H new ATOM 1020 N GLU A 64 10.486 -7.503 2.370 1.00 10.04 N ATOM 1021 CA GLU A 64 9.709 -8.161 3.487 1.00 10.94 C ATOM 1022 C GLU A 64 9.373 -7.216 4.629 1.00 9.74 C ATOM 1023 O GLU A 64 9.818 -7.376 5.756 1.00 9.42 O ATOM 1024 CB GLU A 64 10.414 -9.453 3.939 1.00 18.31 C ATOM 1025 CG GLU A 64 10.404 -10.486 2.826 1.00 24.16 C ATOM 1026 CD GLU A 64 11.381 -11.615 3.185 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.609 -11.403 3.350 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.893 -12.748 3.261 1.00 32.61 O ATOM 0 H GLU A 64 10.030 -7.578 1.461 1.00 10.04 H new ATOM 0 HA GLU A 64 8.734 -8.444 3.090 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.442 -9.231 4.227 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.916 -9.856 4.821 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.399 -10.886 2.692 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.692 -10.025 1.881 1.00 24.16 H new ATOM 1035 N SER A 65 8.547 -6.226 4.284 1.00 6.85 N ATOM 1036 CA SER A 65 8.100 -5.206 5.191 1.00 6.90 C ATOM 1037 C SER A 65 6.642 -5.038 4.988 1.00 4.72 C ATOM 1038 O SER A 65 6.186 -5.168 3.848 1.00 3.91 O ATOM 1039 CB SER A 65 8.844 -3.804 4.937 1.00 7.28 C ATOM 1040 OG SER A 65 8.896 -3.002 6.166 1.00 10.56 O ATOM 0 H SER A 65 8.171 -6.123 3.342 1.00 6.85 H new ATOM 0 HA SER A 65 8.331 -5.510 6.212 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.856 -3.986 4.575 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.322 -3.248 4.158 1.00 7.28 H new ATOM 0 HG SER A 65 8.519 -2.114 5.993 1.00 10.56 H new ATOM 1046 N THR A 66 5.931 -4.824 6.116 1.00 4.48 N ATOM 1047 CA THR A 66 4.482 -4.873 6.221 1.00 3.80 C ATOM 1048 C THR A 66 3.775 -3.545 6.249 1.00 4.60 C ATOM 1049 O THR A 66 4.036 -2.804 7.134 1.00 5.33 O ATOM 1050 CB THR A 66 3.965 -5.578 7.460 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.459 -6.901 7.503 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.411 -5.625 7.539 1.00 3.40 C ATOM 0 H THR A 66 6.381 -4.605 7.005 1.00 4.48 H new ATOM 0 HA THR A 66 4.258 -5.416 5.303 1.00 3.80 H new ATOM 0 HB THR A 66 4.321 -4.998 8.311 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.123 -7.350 8.307 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.108 -6.143 8.449 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.016 -4.609 7.551 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.019 -6.156 6.672 1.00 3.40 H new ATOM 1060 N LEU A 67 2.950 -3.247 5.258 1.00 4.17 N ATOM 1061 CA LEU A 67 2.074 -2.102 5.176 1.00 3.85 C ATOM 1062 C LEU A 67 0.737 -2.395 5.791 1.00 3.80 C ATOM 1063 O LEU A 67 0.247 -3.517 5.895 1.00 5.54 O ATOM 1064 CB LEU A 67 1.847 -1.729 3.655 1.00 7.18 C ATOM 1065 CG LEU A 67 3.067 -1.625 2.768 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.579 -1.435 1.244 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.020 -0.454 3.087 1.00 11.66 C ATOM 0 H LEU A 67 2.874 -3.844 4.435 1.00 4.17 H new ATOM 0 HA LEU A 67 2.542 -1.279 5.717 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.180 -2.475 3.222 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.323 -0.774 3.618 1.00 7.18 H new ATOM 0 HG LEU A 67 3.627 -2.544 2.941 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.448 -1.358 0.591 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.975 -2.292 0.946 1.00 8.12 H new ATOM 0 HD13 LEU A 67 1.983 -0.526 1.163 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.861 -0.470 2.394 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.484 0.490 2.985 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.389 -0.553 4.108 1.00 11.66 H new ATOM 1079 N HIS A 68 0.043 -1.336 6.225 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.245 -1.541 6.797 1.00 4.17 C ATOM 1081 C HIS A 68 -2.269 -0.981 5.830 1.00 5.32 C ATOM 1082 O HIS A 68 -2.168 0.114 5.280 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.341 -0.786 8.161 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.338 -1.317 9.127 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.033 -1.070 9.042 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.458 -2.401 9.954 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.646 -1.967 9.849 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.785 -2.761 10.424 1.00 16.30 N ATOM 0 H HIS A 68 0.359 -0.367 6.184 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.423 -2.602 6.974 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.175 0.280 8.005 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.344 -0.895 8.573 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.385 -2.898 10.200 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.714 -2.019 9.998 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.992 -3.504 11.092 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.398 -1.641 5.550 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.399 -1.212 4.602 1.00 3.97 C ATOM 1098 C LEU A 69 -5.558 -0.504 5.303 1.00 5.07 C ATOM 1099 O LEU A 69 -6.050 -0.916 6.352 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.933 -2.424 3.819 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.040 -2.112 2.792 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.485 -1.252 1.668 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.485 -3.529 2.293 1.00 9.96 C ATOM 0 H LEU A 69 -3.637 -2.523 6.003 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.932 -0.507 3.914 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.099 -2.894 3.298 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.317 -3.155 4.531 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.876 -1.546 3.202 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.276 -1.038 0.949 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.106 -0.316 2.079 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.675 -1.784 1.169 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.277 -3.422 1.552 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.634 -4.040 1.843 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.854 -4.112 3.136 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.955 0.688 4.852 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.282 1.203 5.209 1.00 6.26 C ATOM 1117 C VAL A 70 -8.064 1.587 4.001 1.00 9.22 C ATOM 1118 O VAL A 70 -7.452 1.935 2.987 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.235 2.395 6.183 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.649 1.983 7.584 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.811 3.032 6.295 1.00 8.54 C ATOM 0 H VAL A 70 -5.397 1.300 4.257 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.778 0.378 5.720 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.930 3.125 5.769 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.605 2.848 8.246 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.667 1.594 7.563 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -6.973 1.211 7.951 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.840 3.867 6.995 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.104 2.283 6.652 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.495 3.391 5.316 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.400 1.519 4.043 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.244 1.865 2.910 1.00 16.06 C ATOM 1133 C LEU A 71 -11.158 3.020 3.224 1.00 18.09 C ATOM 1134 O LEU A 71 -11.943 2.923 4.164 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.119 0.668 2.530 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.411 -0.662 2.173 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.415 -1.739 1.869 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.492 -0.427 0.998 1.00 19.57 C ATOM 0 H LEU A 71 -9.920 1.221 4.868 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.581 2.145 2.091 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.798 0.473 3.360 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.733 0.959 1.678 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.823 -1.001 3.026 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.893 -2.663 1.621 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.048 -1.902 2.741 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.032 -1.433 1.024 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.988 -1.358 0.738 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.074 -0.079 0.145 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.749 0.326 1.262 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.068 4.122 2.557 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.001 5.231 2.602 1.00 25.83 C ATOM 1152 C ARG A 72 -13.289 4.900 1.794 1.00 27.74 C ATOM 1153 O ARG A 72 -13.276 4.966 0.571 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.423 6.415 1.933 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.171 7.675 2.168 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.315 8.884 1.770 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.949 10.139 2.414 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.585 11.374 2.054 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.604 11.603 1.248 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.248 12.403 2.544 1.00 35.02 N ATOM 0 H ARG A 72 -10.292 4.297 1.918 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.218 5.416 3.654 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.397 6.546 2.275 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.380 6.227 0.860 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.096 7.670 1.591 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.451 7.749 3.219 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.288 8.755 2.112 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.279 8.987 0.685 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.664 10.021 3.132 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.072 10.825 0.858 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.361 12.562 1.000 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.025 12.250 3.187 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.984 13.352 2.280 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.382 4.517 2.546 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.699 4.140 2.041 1.00 30.76 C ATOM 1176 C LEU A 73 -16.691 5.133 2.429 1.00 32.18 C ATOM 1177 O LEU A 73 -16.625 5.755 3.542 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.141 2.787 2.659 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.035 1.752 2.515 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.453 0.421 3.198 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.643 1.398 1.078 1.00 29.11 C ATOM 0 H LEU A 73 -14.335 4.470 3.564 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.630 4.067 0.956 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.385 2.924 3.712 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.046 2.433 2.165 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.174 2.227 2.985 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.653 -0.311 3.088 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.639 0.598 4.257 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.360 0.041 2.729 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -13.848 0.653 1.091 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.509 0.995 0.553 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.292 2.294 0.565 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.598 5.483 1.515 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.223 6.864 1.501 1.00 35.33 C ATOM 1195 C ARG A 74 -19.438 7.014 2.444 1.00 36.22 C ATOM 1196 O ARG A 74 -19.829 8.155 2.725 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.570 7.228 0.050 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.354 7.262 -0.854 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.979 7.958 -0.369 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.960 7.708 -1.433 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.853 8.349 -1.586 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.464 9.345 -0.796 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.046 8.079 -2.553 1.00 41.93 N ATOM 0 H ARG A 74 -17.930 4.863 0.776 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.491 7.568 1.898 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.287 6.505 -0.340 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.058 8.202 0.031 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.117 6.229 -1.110 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.655 7.758 -1.777 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.122 9.028 -0.216 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.651 7.541 0.583 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.159 6.962 -2.099 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.054 9.639 -0.018 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.575 9.815 -0.968 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.277 7.343 -3.220 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.176 8.602 -2.652 1.00 41.93 H new ATOM 1217 N GLY A 75 -20.019 5.864 2.902 1.00 36.31 N ATOM 1218 CA GLY A 75 -21.069 5.803 3.897 1.00 36.07 C ATOM 1219 C GLY A 75 -20.670 6.016 5.337 1.00 36.16 C ATOM 1220 O GLY A 75 -21.517 6.125 6.202 1.00 36.26 O ATOM 0 H GLY A 75 -19.743 4.943 2.562 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -21.820 6.550 3.641 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.550 4.828 3.821 1.00 36.07 H new ATOM 1224 N GLY A 76 -19.416 5.972 5.675 1.00 36.05 N ATOM 1225 CA GLY A 76 -18.964 5.933 7.053 1.00 36.19 C ATOM 1226 C GLY A 76 -17.485 5.941 7.159 1.00 36.20 C ATOM 1227 O GLY A 76 -17.032 7.119 7.342 1.00 0.00 O ATOM 1228 OXT GLY A 76 -16.814 4.926 7.033 1.00 0.00 O ATOM 0 H GLY A 76 -18.656 5.962 4.995 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -19.369 6.790 7.591 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -19.356 5.038 7.537 1.00 36.19 H new TER 1232 GLY A 76