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 60 ASN : amide:sc= 0.21 K(o=0.49,f=-0.29) USER MOD Set 1.2: A 62 GLN : amide:sc= 0.276 K(o=0.49,f=-0.29) USER MOD Set 2.1: A 55 THR OG1 : rot 115:sc= 1.2 USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 1.03 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.129 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0143 USER MOD Single : A 1 MET CE :methyl -179:sc= 0 (180deg=-0.00149) USER MOD Single : A 1 MET N :NH3+ 146:sc= 1.39 (180deg=1.25) USER MOD Single : A 2 GLN : amide:sc=-0.00293 X(o=-0.0029,f=-0.18) USER MOD Single : A 6 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00381) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 1.26 (180deg=1.23) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -98:sc= 0.578 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0321 USER MOD Single : A 25 ASN : amide:sc= 0.841 K(o=0.84,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -130:sc= 1.17 (180deg=-0.348) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0516 X(o=-0.052,f=-0.13) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0987) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.929 K(o=0.93,f=-4.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.626 K(o=-0.63,f=-2.3!) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.633 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 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=-0.019) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.078 -7.623 -4.624 1.00 9.67 N ATOM 2 CA MET A 1 11.924 -7.862 -3.152 1.00 10.38 C ATOM 3 C MET A 1 10.487 -7.953 -2.818 1.00 9.62 C ATOM 4 O MET A 1 9.646 -7.749 -3.673 1.00 9.62 O ATOM 5 CB MET A 1 12.603 -6.746 -2.303 1.00 13.77 C ATOM 6 CG MET A 1 12.064 -5.320 -2.491 1.00 16.29 C ATOM 7 SD MET A 1 12.630 -4.090 -1.227 1.00 17.17 S ATOM 8 CE MET A 1 11.106 -3.144 -0.924 1.00 16.11 C ATOM 0 H1 MET A 1 12.908 -7.019 -4.793 1.00 9.67 H new ATOM 0 H2 MET A 1 12.207 -8.532 -5.112 1.00 9.67 H new ATOM 0 H3 MET A 1 11.226 -7.152 -4.990 1.00 9.67 H new ATOM 0 HA MET A 1 12.424 -8.800 -2.909 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.506 -7.011 -1.250 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.668 -6.742 -2.534 1.00 13.77 H new ATOM 0 HG2 MET A 1 12.359 -4.964 -3.478 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.975 -5.356 -2.478 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.305 -2.357 -0.196 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.764 -2.697 -1.857 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.335 -3.810 -0.537 1.00 16.11 H new ATOM 20 N GLN A 2 10.126 -8.353 -1.609 1.00 9.27 N ATOM 21 CA GLN A 2 8.764 -8.480 -1.149 1.00 9.07 C ATOM 22 C GLN A 2 8.427 -7.447 -0.146 1.00 8.72 C ATOM 23 O GLN A 2 9.298 -6.894 0.502 1.00 8.22 O ATOM 24 CB GLN A 2 8.650 -9.886 -0.515 1.00 14.46 C ATOM 25 CG GLN A 2 8.597 -11.023 -1.537 1.00 17.01 C ATOM 26 CD GLN A 2 8.600 -12.332 -0.724 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.434 -12.572 0.141 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.573 -13.149 -0.955 1.00 19.49 N ATOM 0 H GLN A 2 10.809 -8.608 -0.895 1.00 9.27 H new ATOM 0 HA GLN A 2 8.071 -8.348 -1.980 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.501 -10.045 0.148 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.753 -9.924 0.103 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.702 -10.950 -2.154 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.453 -10.981 -2.211 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.895 -12.922 -1.682 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.465 -14.001 -0.405 1.00 19.49 H new ATOM 37 N ILE A 3 7.105 -7.161 -0.010 1.00 5.87 N ATOM 38 CA ILE A 3 6.466 -6.429 1.119 1.00 5.07 C ATOM 39 C ILE A 3 5.299 -7.333 1.440 1.00 4.01 C ATOM 40 O ILE A 3 4.852 -8.142 0.618 1.00 4.61 O ATOM 41 CB ILE A 3 6.056 -4.994 0.706 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.224 -5.043 -0.565 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.340 -4.124 0.565 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.555 -3.704 -0.824 1.00 10.83 C ATOM 0 H ILE A 3 6.425 -7.446 -0.715 1.00 5.87 H new ATOM 0 HA ILE A 3 7.111 -6.256 1.980 1.00 5.07 H new ATOM 0 HB ILE A 3 5.430 -4.531 1.469 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.859 -5.307 -1.411 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.467 -5.822 -0.480 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.063 -3.111 0.274 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.867 -4.096 1.519 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.990 -4.555 -0.197 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.965 -3.763 -1.739 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.903 -3.455 0.013 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.317 -2.932 -0.933 1.00 10.83 H new ATOM 56 N PHE A 4 4.721 -7.069 2.669 1.00 4.55 N ATOM 57 CA PHE A 4 3.464 -7.625 3.134 1.00 4.68 C ATOM 58 C PHE A 4 2.403 -6.571 3.402 1.00 5.30 C ATOM 59 O PHE A 4 2.602 -5.525 4.021 1.00 5.58 O ATOM 60 CB PHE A 4 3.640 -8.503 4.420 1.00 4.83 C ATOM 61 CG PHE A 4 4.594 -9.648 4.358 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.705 -10.453 3.172 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.507 -9.915 5.394 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.737 -11.364 2.969 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.544 -10.872 5.185 1.00 10.61 C ATOM 66 CZ PHE A 4 6.653 -11.586 4.027 1.00 8.90 C ATOM 0 H PHE A 4 5.154 -6.446 3.351 1.00 4.55 H new ATOM 0 HA PHE A 4 3.123 -8.253 2.311 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.956 -7.848 5.232 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.661 -8.898 4.692 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.953 -10.346 2.404 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.424 -9.400 6.340 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.837 -11.888 2.030 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.267 -11.037 5.970 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.437 -12.320 3.917 1.00 8.90 H new ATOM 76 N VAL A 5 1.166 -6.729 2.915 1.00 4.44 N ATOM 77 CA VAL A 5 0.108 -5.759 2.993 1.00 3.87 C ATOM 78 C VAL A 5 -1.028 -6.395 3.797 1.00 4.93 C ATOM 79 O VAL A 5 -1.604 -7.420 3.454 1.00 6.84 O ATOM 80 CB VAL A 5 -0.352 -5.318 1.600 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.545 -4.313 1.649 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.803 -4.800 0.696 1.00 9.13 C ATOM 0 H VAL A 5 0.879 -7.583 2.436 1.00 4.44 H new ATOM 0 HA VAL A 5 0.455 -4.852 3.488 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.720 -6.228 1.125 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.829 -4.035 0.634 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.394 -4.780 2.148 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.247 -3.421 2.199 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.402 -4.506 -0.274 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.277 -3.940 1.169 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.540 -5.591 0.559 1.00 9.13 H new ATOM 92 N LYS A 6 -1.281 -5.770 4.932 1.00 6.04 N ATOM 93 CA LYS A 6 -1.944 -6.481 5.963 1.00 6.12 C ATOM 94 C LYS A 6 -3.221 -5.708 6.213 1.00 6.57 C ATOM 95 O LYS A 6 -3.230 -4.572 6.665 1.00 5.76 O ATOM 96 CB LYS A 6 -1.017 -6.423 7.146 1.00 7.45 C ATOM 97 CG LYS A 6 -1.520 -7.256 8.399 1.00 11.12 C ATOM 98 CD LYS A 6 -0.524 -7.301 9.551 1.00 14.54 C ATOM 99 CE LYS A 6 -0.756 -8.421 10.625 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.715 -9.809 10.126 1.00 20.55 N ATOM 0 H LYS A 6 -1.039 -4.802 5.143 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.182 -7.521 5.741 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.037 -6.794 6.846 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.887 -5.382 7.443 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.455 -6.826 8.757 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.739 -8.275 8.081 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.475 -7.427 9.135 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.540 -6.335 10.055 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.001 -8.313 11.404 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.725 -8.252 11.095 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.846 -10.467 10.920 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.475 -9.950 9.430 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.205 -9.989 9.675 1.00 20.55 H new ATOM 114 N THR A 7 -4.341 -6.328 5.919 1.00 7.41 N ATOM 115 CA THR A 7 -5.651 -5.732 6.130 1.00 7.48 C ATOM 116 C THR A 7 -5.981 -5.647 7.579 1.00 8.75 C ATOM 117 O THR A 7 -5.374 -6.256 8.450 1.00 8.58 O ATOM 118 CB THR A 7 -6.797 -6.337 5.347 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.200 -7.657 5.794 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.365 -6.379 3.870 1.00 9.17 C ATOM 0 H THR A 7 -4.374 -7.268 5.523 1.00 7.41 H new ATOM 0 HA THR A 7 -5.547 -4.729 5.715 1.00 7.48 H new ATOM 0 HB THR A 7 -7.678 -5.714 5.503 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.943 -7.977 5.241 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.166 -6.810 3.269 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.155 -5.367 3.523 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.468 -6.990 3.771 1.00 9.17 H new ATOM 128 N LEU A 8 -7.032 -4.775 7.860 1.00 9.84 N ATOM 129 CA LEU A 8 -7.729 -4.684 9.114 1.00 14.15 C ATOM 130 C LEU A 8 -8.508 -5.976 9.415 1.00 17.37 C ATOM 131 O LEU A 8 -8.416 -6.621 10.468 1.00 17.01 O ATOM 132 CB LEU A 8 -8.726 -3.443 8.915 1.00 16.63 C ATOM 133 CG LEU A 8 -9.413 -2.913 10.220 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.668 -3.738 10.560 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.483 -2.551 11.400 1.00 18.59 C ATOM 0 H LEU A 8 -7.389 -4.119 7.166 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.052 -4.548 9.957 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.171 -2.623 8.459 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.503 -3.734 8.208 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.766 -1.910 9.982 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.124 -3.348 11.470 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.381 -3.670 9.739 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.388 -4.780 10.712 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.081 -2.198 12.240 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.918 -3.433 11.702 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.792 -1.766 11.091 1.00 18.59 H new ATOM 147 N THR A 9 -9.227 -6.529 8.422 1.00 18.33 N ATOM 148 CA THR A 9 -10.153 -7.599 8.663 1.00 19.24 C ATOM 149 C THR A 9 -9.478 -9.013 8.673 1.00 19.48 C ATOM 150 O THR A 9 -10.212 -10.033 8.505 1.00 23.14 O ATOM 151 CB THR A 9 -11.314 -7.604 7.678 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.911 -7.208 6.369 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.282 -6.576 8.130 1.00 19.70 C ATOM 0 H THR A 9 -9.169 -6.236 7.447 1.00 18.33 H new ATOM 0 HA THR A 9 -10.540 -7.401 9.662 1.00 19.24 H new ATOM 0 HB THR A 9 -11.721 -8.615 7.643 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.685 -7.227 5.769 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.131 -6.550 7.447 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.631 -6.821 9.133 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.797 -5.600 8.143 1.00 19.70 H new ATOM 161 N GLY A 10 -8.222 -9.249 8.972 1.00 19.43 N ATOM 162 CA GLY A 10 -7.647 -10.576 9.185 1.00 18.74 C ATOM 163 C GLY A 10 -7.026 -11.141 7.894 1.00 17.62 C ATOM 164 O GLY A 10 -7.109 -12.320 7.717 1.00 19.74 O ATOM 0 H GLY A 10 -7.538 -8.500 9.080 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.885 -10.522 9.962 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.421 -11.255 9.544 1.00 18.74 H new ATOM 168 N LYS A 11 -6.435 -10.360 6.942 1.00 13.56 N ATOM 169 CA LYS A 11 -5.780 -10.930 5.796 1.00 11.91 C ATOM 170 C LYS A 11 -4.383 -10.303 5.587 1.00 10.18 C ATOM 171 O LYS A 11 -4.155 -9.137 5.846 1.00 9.10 O ATOM 172 CB LYS A 11 -6.670 -10.931 4.554 1.00 13.43 C ATOM 173 CG LYS A 11 -6.148 -11.710 3.325 1.00 16.69 C ATOM 174 CD LYS A 11 -7.189 -11.979 2.233 1.00 17.92 C ATOM 175 CE LYS A 11 -6.675 -13.064 1.255 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.390 -13.089 -0.028 1.00 21.93 N ATOM 0 H LYS A 11 -6.416 -9.341 6.974 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.603 -11.987 5.995 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.640 -11.344 4.831 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.837 -9.896 4.255 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.320 -11.153 2.886 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.745 -12.665 3.664 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.126 -12.303 2.686 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.400 -11.059 1.688 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.614 -12.898 1.067 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.765 -14.041 1.730 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.839 -13.633 -0.722 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.320 -13.536 0.102 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.518 -12.116 -0.373 1.00 21.93 H new ATOM 190 N THR A 12 -3.418 -11.183 5.145 1.00 9.63 N ATOM 191 CA THR A 12 -2.089 -10.731 4.694 1.00 9.85 C ATOM 192 C THR A 12 -1.929 -11.064 3.222 1.00 11.66 C ATOM 193 O THR A 12 -1.868 -12.258 2.904 1.00 12.33 O ATOM 194 CB THR A 12 -0.919 -11.435 5.387 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.948 -11.303 6.814 1.00 10.91 O ATOM 196 CG2 THR A 12 0.395 -10.935 4.972 1.00 9.63 C ATOM 0 H THR A 12 -3.553 -12.193 5.099 1.00 9.63 H new ATOM 0 HA THR A 12 -2.055 -9.666 4.923 1.00 9.85 H new ATOM 0 HB THR A 12 -1.049 -12.474 5.085 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.180 -11.772 7.202 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.176 -11.479 5.503 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.517 -11.081 3.899 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.470 -9.873 5.205 1.00 9.63 H new ATOM 204 N ILE A 13 -1.776 -10.066 2.337 1.00 10.42 N ATOM 205 CA ILE A 13 -1.461 -10.307 0.940 1.00 11.84 C ATOM 206 C ILE A 13 0.017 -9.903 0.740 1.00 10.55 C ATOM 207 O ILE A 13 0.398 -8.814 1.237 1.00 11.92 O ATOM 208 CB ILE A 13 -2.480 -9.507 -0.008 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.346 -8.008 0.040 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.877 -9.967 0.266 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.097 -7.220 -0.993 1.00 16.46 C ATOM 0 H ILE A 13 -1.869 -9.079 2.578 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.580 -11.355 0.666 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.212 -9.749 -1.036 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.671 -7.671 1.024 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.288 -7.760 -0.049 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.571 -9.425 -0.377 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.954 -11.035 0.064 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.125 -9.776 1.310 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.913 -6.156 -0.844 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.760 -7.511 -1.988 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.164 -7.420 -0.898 1.00 16.46 H new ATOM 223 N THR A 14 0.855 -10.676 0.032 1.00 9.39 N ATOM 224 CA THR A 14 2.244 -10.321 -0.239 1.00 9.63 C ATOM 225 C THR A 14 2.337 -9.816 -1.661 1.00 11.20 C ATOM 226 O THR A 14 1.854 -10.413 -2.616 1.00 11.63 O ATOM 227 CB THR A 14 3.041 -11.631 -0.203 1.00 10.38 C ATOM 228 OG1 THR A 14 2.952 -12.218 1.098 1.00 16.30 O ATOM 229 CG2 THR A 14 4.506 -11.371 -0.412 1.00 11.66 C ATOM 0 H THR A 14 0.578 -11.572 -0.369 1.00 9.39 H new ATOM 0 HA THR A 14 2.605 -9.578 0.473 1.00 9.63 H new ATOM 0 HB THR A 14 2.631 -12.274 -0.982 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.751 -11.987 1.616 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.051 -12.315 -0.382 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.656 -10.895 -1.381 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.875 -10.714 0.376 1.00 11.66 H new ATOM 237 N LEU A 15 3.049 -8.687 -1.850 1.00 8.29 N ATOM 238 CA LEU A 15 3.300 -8.038 -3.083 1.00 9.03 C ATOM 239 C LEU A 15 4.751 -8.149 -3.420 1.00 8.59 C ATOM 240 O LEU A 15 5.601 -7.925 -2.532 1.00 7.79 O ATOM 241 CB LEU A 15 2.879 -6.624 -3.083 1.00 11.08 C ATOM 242 CG LEU A 15 1.387 -6.350 -3.506 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.340 -6.980 -2.581 1.00 15.88 C ATOM 244 CD2 LEU A 15 1.114 -4.888 -3.690 1.00 15.27 C ATOM 0 H LEU A 15 3.480 -8.196 -1.067 1.00 8.29 H new ATOM 0 HA LEU A 15 2.701 -8.539 -3.843 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.033 -6.219 -2.083 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.534 -6.070 -3.755 1.00 11.08 H new ATOM 0 HG LEU A 15 1.282 -6.851 -4.468 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.659 -6.741 -2.946 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.472 -8.062 -2.566 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.461 -6.585 -1.572 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.073 -4.746 -3.981 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.304 -4.362 -2.754 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.766 -4.491 -4.468 1.00 15.27 H new ATOM 256 N GLU A 16 5.033 -8.470 -4.694 1.00 11.04 N ATOM 257 CA GLU A 16 6.387 -8.517 -5.228 1.00 11.50 C ATOM 258 C GLU A 16 6.787 -7.248 -5.900 1.00 10.13 C ATOM 259 O GLU A 16 6.146 -6.834 -6.837 1.00 9.83 O ATOM 260 CB GLU A 16 6.504 -9.666 -6.253 1.00 17.22 C ATOM 261 CG GLU A 16 7.900 -9.834 -6.849 1.00 23.33 C ATOM 262 CD GLU A 16 7.938 -10.982 -7.804 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.016 -11.194 -8.656 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.965 -11.708 -7.836 1.00 28.86 O ATOM 0 H GLU A 16 4.316 -8.704 -5.380 1.00 11.04 H new ATOM 0 HA GLU A 16 7.052 -8.675 -4.379 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.212 -10.599 -5.771 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.795 -9.490 -7.062 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.193 -8.918 -7.363 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.624 -9.996 -6.050 1.00 23.33 H new ATOM 271 N VAL A 17 7.802 -6.503 -5.399 1.00 8.99 N ATOM 272 CA VAL A 17 8.013 -5.117 -5.670 1.00 8.85 C ATOM 273 C VAL A 17 9.481 -4.905 -5.761 1.00 8.04 C ATOM 274 O VAL A 17 10.343 -5.689 -5.365 1.00 8.99 O ATOM 275 CB VAL A 17 7.482 -4.215 -4.520 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.941 -4.188 -4.626 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.902 -4.639 -3.172 1.00 10.54 C ATOM 0 H VAL A 17 8.507 -6.895 -4.774 1.00 8.99 H new ATOM 0 HA VAL A 17 7.486 -4.855 -6.587 1.00 8.85 H new ATOM 0 HB VAL A 17 7.915 -3.223 -4.644 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.533 -3.563 -3.832 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.650 -3.781 -5.595 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.552 -5.201 -4.526 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.488 -3.956 -2.430 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.539 -5.648 -2.978 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.990 -4.627 -3.109 1.00 10.54 H new ATOM 287 N GLU A 18 9.830 -3.674 -6.260 1.00 7.29 N ATOM 288 CA GLU A 18 11.226 -3.198 -6.211 1.00 7.08 C ATOM 289 C GLU A 18 11.166 -1.906 -5.464 1.00 6.45 C ATOM 290 O GLU A 18 10.068 -1.346 -5.260 1.00 5.28 O ATOM 291 CB GLU A 18 11.681 -2.886 -7.662 1.00 10.28 C ATOM 292 CG GLU A 18 12.179 -4.087 -8.566 1.00 12.65 C ATOM 293 CD GLU A 18 13.065 -5.061 -7.857 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.069 -4.622 -7.250 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.832 -6.275 -7.998 1.00 14.33 O ATOM 0 H GLU A 18 9.173 -3.021 -6.686 1.00 7.29 H new ATOM 0 HA GLU A 18 11.901 -3.922 -5.755 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.848 -2.406 -8.176 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.487 -2.154 -7.608 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.311 -4.619 -8.955 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.716 -3.683 -9.424 1.00 12.65 H new ATOM 302 N PRO A 19 12.292 -1.363 -4.932 1.00 7.24 N ATOM 303 CA PRO A 19 12.296 -0.169 -4.092 1.00 7.07 C ATOM 304 C PRO A 19 11.811 0.998 -4.888 1.00 6.65 C ATOM 305 O PRO A 19 11.277 1.969 -4.290 1.00 6.37 O ATOM 306 CB PRO A 19 13.770 0.015 -3.680 1.00 7.61 C ATOM 307 CG PRO A 19 14.299 -1.434 -3.725 1.00 8.16 C ATOM 308 CD PRO A 19 13.602 -2.094 -4.878 1.00 7.49 C ATOM 0 HA PRO A 19 11.645 -0.255 -3.222 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.308 0.667 -4.368 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.864 0.453 -2.686 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.380 -1.450 -3.862 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.088 -1.955 -2.791 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.164 -1.987 -5.806 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.463 -3.162 -4.710 1.00 7.49 H new ATOM 316 N SER A 20 12.004 1.041 -6.221 1.00 6.80 N ATOM 317 CA SER A 20 11.716 2.285 -6.961 1.00 6.28 C ATOM 318 C SER A 20 10.333 2.301 -7.536 1.00 8.45 C ATOM 319 O SER A 20 9.836 3.337 -8.061 1.00 7.26 O ATOM 320 CB SER A 20 12.775 2.708 -8.045 1.00 8.57 C ATOM 321 OG SER A 20 12.666 1.775 -9.104 1.00 11.13 O ATOM 0 H SER A 20 12.344 0.264 -6.788 1.00 6.80 H new ATOM 0 HA SER A 20 11.791 3.048 -6.187 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.583 3.721 -8.400 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.781 2.703 -7.626 1.00 8.57 H new ATOM 0 HG SER A 20 13.310 2.002 -9.807 1.00 11.13 H new ATOM 327 N ASP A 21 9.520 1.278 -7.203 1.00 7.50 N ATOM 328 CA ASP A 21 8.052 1.379 -7.232 1.00 7.70 C ATOM 329 C ASP A 21 7.476 2.466 -6.341 1.00 7.08 C ATOM 330 O ASP A 21 7.833 2.614 -5.204 1.00 8.11 O ATOM 331 CB ASP A 21 7.356 0.052 -6.923 1.00 11.00 C ATOM 332 CG ASP A 21 7.485 -0.831 -8.145 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.065 -0.411 -9.289 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.981 -1.936 -7.976 1.00 18.03 O ATOM 0 H ASP A 21 9.863 0.364 -6.908 1.00 7.50 H new ATOM 0 HA ASP A 21 7.843 1.660 -8.264 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.812 -0.426 -6.056 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.306 0.218 -6.680 1.00 11.00 H new ATOM 339 N THR A 22 6.410 3.194 -6.830 1.00 5.37 N ATOM 340 CA THR A 22 5.649 4.112 -6.059 1.00 6.01 C ATOM 341 C THR A 22 4.526 3.453 -5.315 1.00 8.01 C ATOM 342 O THR A 22 4.045 2.388 -5.576 1.00 8.11 O ATOM 343 CB THR A 22 5.113 5.283 -6.861 1.00 8.92 C ATOM 344 OG1 THR A 22 4.211 4.872 -7.924 1.00 10.22 O ATOM 345 CG2 THR A 22 6.344 5.982 -7.416 1.00 9.65 C ATOM 0 H THR A 22 6.091 3.120 -7.796 1.00 5.37 H new ATOM 0 HA THR A 22 6.361 4.507 -5.335 1.00 6.01 H new ATOM 0 HB THR A 22 4.513 5.941 -6.233 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.894 5.663 -8.408 1.00 10.22 H new ATOM 0 HG21 THR A 22 6.037 6.843 -8.010 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.975 6.316 -6.592 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.904 5.289 -8.044 1.00 9.65 H new ATOM 353 N ILE A 23 3.939 4.131 -4.305 1.00 8.32 N ATOM 354 CA ILE A 23 2.689 3.699 -3.715 1.00 9.92 C ATOM 355 C ILE A 23 1.586 3.523 -4.724 1.00 10.01 C ATOM 356 O ILE A 23 0.837 2.550 -4.696 1.00 8.71 O ATOM 357 CB ILE A 23 2.160 4.484 -2.470 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.380 4.661 -1.518 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.991 3.753 -1.781 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.037 3.427 -0.975 1.00 12.30 C ATOM 0 H ILE A 23 4.326 4.980 -3.892 1.00 8.32 H new ATOM 0 HA ILE A 23 2.984 2.729 -3.315 1.00 9.92 H new ATOM 0 HB ILE A 23 1.753 5.451 -2.764 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.138 5.235 -2.051 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.057 5.267 -0.671 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.655 4.333 -0.922 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.168 3.638 -2.486 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.323 2.770 -1.447 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.868 3.711 -0.330 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.312 2.852 -0.400 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.409 2.820 -1.800 1.00 12.30 H new ATOM 372 N GLU A 24 1.418 4.414 -5.651 1.00 9.54 N ATOM 373 CA GLU A 24 0.359 4.291 -6.664 1.00 11.81 C ATOM 374 C GLU A 24 0.498 3.026 -7.568 1.00 11.14 C ATOM 375 O GLU A 24 -0.462 2.303 -7.815 1.00 10.62 O ATOM 376 CB GLU A 24 0.452 5.591 -7.437 1.00 19.24 C ATOM 377 CG GLU A 24 -0.664 5.849 -8.518 1.00 27.76 C ATOM 378 CD GLU A 24 -0.216 6.950 -9.430 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.720 6.627 -10.225 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.772 8.081 -9.455 1.00 36.51 O ATOM 0 H GLU A 24 1.995 5.250 -5.746 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.622 4.143 -6.213 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.432 6.414 -6.723 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.422 5.624 -7.934 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.852 4.940 -9.089 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.602 6.120 -8.033 1.00 27.76 H new ATOM 387 N ASN A 25 1.801 2.621 -7.873 1.00 9.43 N ATOM 388 CA ASN A 25 2.100 1.277 -8.395 1.00 10.96 C ATOM 389 C ASN A 25 1.652 0.111 -7.530 1.00 9.68 C ATOM 390 O ASN A 25 1.084 -0.888 -8.046 1.00 9.33 O ATOM 391 CB ASN A 25 3.627 1.086 -8.666 1.00 16.78 C ATOM 392 CG ASN A 25 4.028 1.894 -9.921 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.313 2.779 -10.421 1.00 25.66 O ATOM 394 ND2 ASN A 25 5.317 1.647 -10.377 1.00 24.70 N ATOM 0 H ASN A 25 2.621 3.217 -7.758 1.00 9.43 H new ATOM 0 HA ASN A 25 1.513 1.249 -9.313 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.205 1.420 -7.804 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.853 0.030 -8.812 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.701 2.200 -11.143 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.879 0.913 -9.945 1.00 24.70 H new ATOM 401 N VAL A 26 1.850 0.176 -6.227 1.00 6.52 N ATOM 402 CA VAL A 26 1.332 -0.831 -5.319 1.00 5.53 C ATOM 403 C VAL A 26 -0.218 -0.970 -5.225 1.00 4.42 C ATOM 404 O VAL A 26 -0.800 -2.033 -5.210 1.00 3.40 O ATOM 405 CB VAL A 26 1.919 -0.585 -3.814 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.140 -1.291 -2.725 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.420 -0.920 -3.808 1.00 8.12 C ATOM 0 H VAL A 26 2.371 0.924 -5.770 1.00 6.52 H new ATOM 0 HA VAL A 26 1.677 -1.767 -5.760 1.00 5.53 H new ATOM 0 HB VAL A 26 1.790 0.468 -3.565 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.593 -1.077 -1.757 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.109 -0.939 -2.729 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.157 -2.366 -2.904 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.825 -0.760 -2.809 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.561 -1.962 -4.094 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.939 -0.276 -4.517 1.00 8.12 H new ATOM 417 N LYS A 27 -0.896 0.205 -5.216 1.00 2.64 N ATOM 418 CA LYS A 27 -2.346 0.226 -5.175 1.00 4.14 C ATOM 419 C LYS A 27 -3.001 -0.318 -6.417 1.00 5.58 C ATOM 420 O LYS A 27 -4.116 -0.906 -6.344 1.00 4.11 O ATOM 421 CB LYS A 27 -2.914 1.630 -4.842 1.00 3.97 C ATOM 422 CG LYS A 27 -2.362 2.201 -3.567 1.00 7.45 C ATOM 423 CD LYS A 27 -3.008 3.591 -3.106 1.00 9.02 C ATOM 424 CE LYS A 27 -2.881 4.685 -4.169 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.252 6.039 -3.678 1.00 15.47 N ATOM 0 H LYS A 27 -0.455 1.125 -5.237 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.599 -0.451 -4.359 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.691 2.310 -5.664 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.000 1.568 -4.765 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.503 1.471 -2.770 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.287 2.340 -3.685 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.062 3.437 -2.873 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.524 3.925 -2.188 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.854 4.709 -4.533 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.514 4.430 -5.019 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.924 6.476 -4.340 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.693 5.959 -2.739 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.399 6.630 -3.611 1.00 15.47 H new ATOM 439 N ALA A 28 -2.348 -0.345 -7.546 1.00 6.61 N ATOM 440 CA ALA A 28 -2.757 -1.048 -8.733 1.00 7.74 C ATOM 441 C ALA A 28 -2.702 -2.599 -8.536 1.00 9.17 C ATOM 442 O ALA A 28 -3.616 -3.328 -8.882 1.00 11.45 O ATOM 443 CB ALA A 28 -1.821 -0.665 -9.912 1.00 7.68 C ATOM 0 H ALA A 28 -1.466 0.151 -7.670 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.787 -0.762 -8.947 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.131 -1.198 -10.811 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.879 0.409 -10.089 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.795 -0.937 -9.665 1.00 7.68 H new ATOM 449 N LYS A 29 -1.582 -3.075 -7.877 1.00 8.96 N ATOM 450 CA LYS A 29 -1.337 -4.564 -7.700 1.00 7.90 C ATOM 451 C LYS A 29 -2.342 -5.066 -6.748 1.00 6.92 C ATOM 452 O LYS A 29 -2.889 -6.151 -6.813 1.00 6.87 O ATOM 453 CB LYS A 29 0.007 -4.788 -7.059 1.00 10.28 C ATOM 454 CG LYS A 29 1.079 -4.402 -7.999 1.00 14.94 C ATOM 455 CD LYS A 29 2.499 -4.688 -7.367 1.00 19.69 C ATOM 456 CE LYS A 29 3.690 -4.442 -8.369 1.00 22.63 C ATOM 457 NZ LYS A 29 3.738 -5.482 -9.444 1.00 24.98 N ATOM 0 H LYS A 29 -0.860 -2.477 -7.474 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.386 -5.061 -8.669 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.086 -4.203 -6.143 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.116 -5.836 -6.778 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.971 -4.957 -8.931 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.991 -3.344 -8.246 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.633 -4.053 -6.491 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.533 -5.721 -7.020 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.586 -3.456 -8.822 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.632 -4.443 -7.821 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.535 -5.285 -10.082 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.863 -6.421 -9.014 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.849 -5.464 -9.984 1.00 24.98 H new ATOM 471 N ILE A 30 -2.737 -4.132 -5.814 1.00 4.57 N ATOM 472 CA ILE A 30 -3.756 -4.301 -4.782 1.00 5.58 C ATOM 473 C ILE A 30 -5.148 -4.392 -5.340 1.00 7.26 C ATOM 474 O ILE A 30 -5.882 -5.295 -4.942 1.00 9.46 O ATOM 475 CB ILE A 30 -3.737 -3.370 -3.523 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.415 -3.629 -2.762 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.900 -3.547 -2.603 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.099 -2.593 -1.646 1.00 2.00 C ATOM 0 H ILE A 30 -2.315 -3.204 -5.783 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.436 -5.261 -4.377 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.811 -2.342 -3.878 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.456 -4.623 -2.316 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.593 -3.634 -3.478 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.804 -2.863 -1.760 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.824 -3.334 -3.140 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.921 -4.573 -2.237 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.155 -2.852 -1.166 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.022 -1.598 -2.084 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.898 -2.602 -0.904 1.00 2.00 H new ATOM 490 N GLN A 31 -5.525 -3.519 -6.349 1.00 7.06 N ATOM 491 CA GLN A 31 -6.771 -3.548 -7.051 1.00 8.67 C ATOM 492 C GLN A 31 -7.045 -4.843 -7.760 1.00 10.90 C ATOM 493 O GLN A 31 -8.162 -5.299 -7.682 1.00 9.63 O ATOM 494 CB GLN A 31 -6.823 -2.393 -8.109 1.00 9.12 C ATOM 495 CG GLN A 31 -8.219 -2.278 -8.844 1.00 10.76 C ATOM 496 CD GLN A 31 -8.229 -1.269 -9.983 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.131 -0.407 -10.013 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.294 -1.278 -10.945 1.00 14.76 N ATOM 0 H GLN A 31 -4.913 -2.768 -6.669 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.536 -3.425 -6.285 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.602 -1.447 -7.615 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.042 -2.555 -8.852 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.495 -3.257 -9.235 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.981 -1.999 -8.116 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.553 -1.978 -10.929 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.324 -0.584 -11.692 1.00 14.76 H new ATOM 507 N ASP A 32 -6.057 -5.328 -8.483 1.00 10.93 N ATOM 508 CA ASP A 32 -6.054 -6.606 -9.231 1.00 14.01 C ATOM 509 C ASP A 32 -6.330 -7.751 -8.227 1.00 14.04 C ATOM 510 O ASP A 32 -7.268 -8.548 -8.418 1.00 13.39 O ATOM 511 CB ASP A 32 -4.739 -6.775 -9.931 1.00 18.01 C ATOM 512 CG ASP A 32 -4.604 -5.967 -11.212 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.572 -5.222 -11.553 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.647 -6.249 -11.949 1.00 26.29 O ATOM 0 H ASP A 32 -5.175 -4.825 -8.582 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.830 -6.618 -9.996 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.938 -6.489 -9.249 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.598 -7.830 -10.164 1.00 18.01 H new ATOM 519 N LYS A 33 -5.544 -7.841 -7.100 1.00 14.22 N ATOM 520 CA LYS A 33 -5.574 -9.032 -6.196 1.00 14.00 C ATOM 521 C LYS A 33 -6.869 -9.109 -5.434 1.00 12.37 C ATOM 522 O LYS A 33 -7.499 -10.170 -5.416 1.00 12.17 O ATOM 523 CB LYS A 33 -4.477 -8.947 -5.179 1.00 18.62 C ATOM 524 CG LYS A 33 -3.088 -9.180 -5.766 1.00 24.00 C ATOM 525 CD LYS A 33 -1.987 -8.969 -4.669 1.00 27.61 C ATOM 526 CE LYS A 33 -0.609 -9.573 -5.101 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.675 -11.032 -5.026 1.00 30.06 N ATOM 0 H LYS A 33 -4.894 -7.112 -6.806 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.455 -9.910 -6.832 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.504 -7.965 -4.707 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.660 -9.682 -4.395 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.021 -10.191 -6.167 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.918 -8.495 -6.597 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.870 -7.903 -4.472 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.310 -9.432 -3.737 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.364 -9.260 -6.116 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.184 -9.200 -4.453 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.285 -11.427 -5.095 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.101 -11.314 -4.120 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.256 -11.394 -5.809 1.00 30.06 H new ATOM 541 N GLU A 34 -7.242 -7.977 -4.814 1.00 10.11 N ATOM 542 CA GLU A 34 -8.245 -7.958 -3.738 1.00 10.07 C ATOM 543 C GLU A 34 -9.402 -7.028 -4.037 1.00 9.32 C ATOM 544 O GLU A 34 -10.336 -7.011 -3.254 1.00 11.61 O ATOM 545 CB GLU A 34 -7.541 -7.347 -2.471 1.00 14.77 C ATOM 546 CG GLU A 34 -6.740 -8.350 -1.666 1.00 18.75 C ATOM 547 CD GLU A 34 -7.590 -9.578 -1.249 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.706 -9.344 -0.754 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.136 -10.723 -1.401 1.00 25.19 O ATOM 0 H GLU A 34 -6.861 -7.059 -5.042 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.620 -8.974 -3.611 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.880 -6.541 -2.789 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.299 -6.902 -1.826 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.885 -8.685 -2.253 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.344 -7.864 -0.774 1.00 18.75 H new ATOM 556 N GLY A 35 -9.458 -6.325 -5.178 1.00 7.22 N ATOM 557 CA GLY A 35 -10.643 -5.697 -5.781 1.00 6.29 C ATOM 558 C GLY A 35 -11.006 -4.351 -5.219 1.00 6.93 C ATOM 559 O GLY A 35 -12.193 -4.055 -5.056 1.00 7.41 O ATOM 0 H GLY A 35 -8.622 -6.170 -5.741 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.474 -5.593 -6.853 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.494 -6.367 -5.656 1.00 6.29 H new ATOM 563 N ILE A 36 -10.029 -3.453 -4.906 1.00 5.86 N ATOM 564 CA ILE A 36 -10.242 -2.164 -4.220 1.00 6.07 C ATOM 565 C ILE A 36 -9.819 -1.057 -5.117 1.00 6.36 C ATOM 566 O ILE A 36 -8.678 -1.102 -5.494 1.00 6.18 O ATOM 567 CB ILE A 36 -9.470 -1.974 -2.945 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.420 -3.287 -2.117 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.067 -0.721 -2.166 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.583 -3.095 -0.808 1.00 9.49 C ATOM 0 H ILE A 36 -9.049 -3.619 -5.134 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.304 -2.161 -3.972 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.425 -1.749 -3.157 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.433 -3.599 -1.862 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.983 -4.084 -2.719 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.515 -0.573 -1.238 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.978 0.170 -2.788 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.118 -0.901 -1.938 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.565 -4.030 -0.248 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.564 -2.807 -1.067 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.037 -2.315 -0.197 1.00 9.49 H new ATOM 582 N PRO A 37 -10.647 -0.062 -5.600 1.00 8.65 N ATOM 583 CA PRO A 37 -10.137 1.055 -6.332 1.00 9.18 C ATOM 584 C PRO A 37 -8.877 1.687 -5.776 1.00 9.85 C ATOM 585 O PRO A 37 -8.893 1.822 -4.531 1.00 8.51 O ATOM 586 CB PRO A 37 -11.397 2.011 -6.403 1.00 11.42 C ATOM 587 CG PRO A 37 -12.595 1.067 -6.426 1.00 9.27 C ATOM 588 CD PRO A 37 -12.096 -0.090 -5.421 1.00 8.33 C ATOM 0 HA PRO A 37 -9.759 0.773 -7.315 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.436 2.680 -5.543 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.369 2.638 -7.294 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.507 1.551 -6.077 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.799 0.684 -7.426 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.381 0.118 -4.390 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.518 -1.061 -5.679 1.00 8.33 H new ATOM 596 N PRO A 38 -7.788 2.051 -6.424 1.00 8.71 N ATOM 597 CA PRO A 38 -6.623 2.613 -5.816 1.00 9.08 C ATOM 598 C PRO A 38 -6.889 3.919 -5.079 1.00 9.28 C ATOM 599 O PRO A 38 -6.230 4.279 -4.108 1.00 6.50 O ATOM 600 CB PRO A 38 -5.737 2.871 -7.046 1.00 10.31 C ATOM 601 CG PRO A 38 -6.095 1.796 -8.011 1.00 10.81 C ATOM 602 CD PRO A 38 -7.567 1.640 -7.784 1.00 12.00 C ATOM 0 HA PRO A 38 -6.197 1.962 -5.052 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.925 3.858 -7.468 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.679 2.832 -6.786 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.870 2.081 -9.039 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.552 0.872 -7.810 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.139 2.255 -8.478 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.881 0.608 -7.939 1.00 12.00 H new ATOM 610 N ASP A 39 -7.941 4.736 -5.399 1.00 11.20 N ATOM 611 CA ASP A 39 -8.257 5.858 -4.575 1.00 14.96 C ATOM 612 C ASP A 39 -8.829 5.563 -3.195 1.00 13.99 C ATOM 613 O ASP A 39 -8.604 6.307 -2.224 1.00 13.75 O ATOM 614 CB ASP A 39 -9.248 6.677 -5.435 1.00 24.16 C ATOM 615 CG ASP A 39 -9.113 8.129 -5.048 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.970 8.537 -4.901 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.100 8.865 -4.759 1.00 35.55 O ATOM 0 H ASP A 39 -8.547 4.611 -6.210 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.337 6.379 -4.312 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.033 6.544 -6.495 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.269 6.333 -5.271 1.00 24.16 H new ATOM 622 N GLN A 40 -9.639 4.494 -3.203 1.00 11.60 N ATOM 623 CA GLN A 40 -10.426 4.070 -2.081 1.00 10.76 C ATOM 624 C GLN A 40 -9.526 3.522 -1.023 1.00 8.01 C ATOM 625 O GLN A 40 -9.771 3.663 0.174 1.00 8.96 O ATOM 626 CB GLN A 40 -11.550 3.059 -2.457 1.00 11.14 C ATOM 627 CG GLN A 40 -12.609 2.678 -1.366 1.00 14.85 C ATOM 628 CD GLN A 40 -13.526 1.531 -1.848 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.598 0.438 -1.337 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.216 1.740 -3.000 1.00 18.16 N ATOM 0 H GLN A 40 -9.754 3.897 -4.022 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.949 4.946 -1.698 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.088 3.465 -3.314 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.070 2.138 -2.789 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.099 2.378 -0.451 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.214 3.552 -1.123 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.178 2.650 -3.459 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.771 0.987 -3.406 1.00 18.16 H new ATOM 639 N GLN A 41 -8.341 2.914 -1.392 1.00 6.52 N ATOM 640 CA GLN A 41 -7.363 2.337 -0.544 1.00 3.87 C ATOM 641 C GLN A 41 -6.667 3.424 0.260 1.00 4.79 C ATOM 642 O GLN A 41 -6.402 4.572 -0.125 1.00 6.34 O ATOM 643 CB GLN A 41 -6.306 1.584 -1.328 1.00 4.20 C ATOM 644 CG GLN A 41 -6.730 0.351 -2.091 1.00 3.20 C ATOM 645 CD GLN A 41 -5.510 -0.119 -2.936 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.354 -0.156 -2.496 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.781 -0.448 -4.208 1.00 7.13 N ATOM 0 H GLN A 41 -8.077 2.837 -2.374 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.882 1.638 0.112 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.860 2.279 -2.039 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.520 1.292 -0.632 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.047 -0.435 -1.405 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.580 0.573 -2.736 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.741 -0.411 -4.551 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.027 -0.735 -4.832 1.00 7.13 H new ATOM 656 N ARG A 42 -6.291 3.114 1.513 1.00 5.73 N ATOM 657 CA ARG A 42 -5.376 3.940 2.274 1.00 6.97 C ATOM 658 C ARG A 42 -4.315 3.015 2.903 1.00 7.15 C ATOM 659 O ARG A 42 -4.646 2.052 3.638 1.00 7.33 O ATOM 660 CB ARG A 42 -6.222 4.680 3.392 1.00 13.23 C ATOM 661 CG ARG A 42 -6.387 6.162 3.106 1.00 21.27 C ATOM 662 CD ARG A 42 -5.153 6.922 3.567 1.00 26.14 C ATOM 663 NE ARG A 42 -5.312 8.391 3.272 1.00 32.26 N ATOM 664 CZ ARG A 42 -5.647 9.301 4.164 1.00 34.32 C ATOM 665 NH1 ARG A 42 -6.290 8.996 5.295 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.365 10.600 3.905 1.00 36.39 N ATOM 0 H ARG A 42 -6.618 2.287 2.012 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.873 4.682 1.654 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.205 4.215 3.467 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.734 4.551 4.358 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.543 6.319 2.039 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.271 6.543 3.617 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -5.002 6.772 4.636 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.268 6.535 3.062 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.149 8.703 2.315 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.540 8.027 5.494 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -6.531 9.732 5.959 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -4.902 10.857 3.033 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -5.616 11.321 4.582 1.00 36.39 H new ATOM 680 N LEU A 43 -3.051 3.229 2.480 1.00 4.65 N ATOM 681 CA LEU A 43 -1.915 2.414 2.866 1.00 3.51 C ATOM 682 C LEU A 43 -1.146 3.133 3.996 1.00 5.56 C ATOM 683 O LEU A 43 -0.884 4.304 3.915 1.00 4.19 O ATOM 684 CB LEU A 43 -0.927 2.086 1.644 1.00 3.74 C ATOM 685 CG LEU A 43 -1.136 0.734 0.906 1.00 6.32 C ATOM 686 CD1 LEU A 43 -2.402 0.873 0.031 1.00 9.55 C ATOM 687 CD2 LEU A 43 0.022 0.374 0.082 1.00 6.41 C ATOM 0 H LEU A 43 -2.803 3.991 1.849 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.300 1.454 3.211 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.017 2.888 0.912 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.096 2.111 2.020 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.254 -0.065 1.638 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -2.579 -0.060 -0.503 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -3.260 1.097 0.665 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -2.261 1.681 -0.687 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -0.167 -0.577 -0.415 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.190 1.148 -0.667 1.00 6.41 H new ATOM 0 HD23 LEU A 43 0.905 0.283 0.715 1.00 6.41 H new ATOM 699 N ILE A 44 -0.787 2.415 5.116 1.00 4.58 N ATOM 700 CA ILE A 44 -0.271 2.962 6.367 1.00 5.55 C ATOM 701 C ILE A 44 1.004 2.190 6.650 1.00 5.46 C ATOM 702 O ILE A 44 1.056 0.939 6.718 1.00 6.04 O ATOM 703 CB ILE A 44 -1.298 2.866 7.557 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.635 3.576 7.122 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.587 3.479 8.842 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.797 3.353 8.103 1.00 13.90 C ATOM 0 H ILE A 44 -0.863 1.398 5.144 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.084 4.031 6.271 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.583 1.845 7.812 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.453 4.646 7.024 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.927 3.211 6.137 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.268 3.431 9.692 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.314 2.908 9.066 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.320 4.518 8.649 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.685 3.871 7.739 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.006 2.286 8.183 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.525 3.744 9.084 1.00 13.90 H new ATOM 718 N PHE A 45 2.057 2.881 7.039 1.00 6.75 N ATOM 719 CA PHE A 45 3.262 2.242 7.448 1.00 4.70 C ATOM 720 C PHE A 45 3.852 3.242 8.444 1.00 6.34 C ATOM 721 O PHE A 45 3.780 4.439 8.163 1.00 5.45 O ATOM 722 CB PHE A 45 4.187 1.988 6.283 1.00 5.51 C ATOM 723 CG PHE A 45 5.664 1.736 6.560 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.192 0.574 7.108 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.509 2.826 6.277 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.573 0.399 7.306 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.891 2.744 6.642 1.00 6.64 C ATOM 728 CZ PHE A 45 8.421 1.496 7.079 1.00 6.84 C ATOM 0 H PHE A 45 2.087 3.900 7.075 1.00 6.75 H new ATOM 0 HA PHE A 45 3.101 1.254 7.880 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.802 1.127 5.737 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.118 2.846 5.614 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.519 -0.222 7.392 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.121 3.710 5.792 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.971 -0.553 7.624 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.524 3.617 6.587 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.484 1.392 7.237 1.00 6.84 H new ATOM 738 N ALA A 46 4.429 2.751 9.591 1.00 6.53 N ATOM 739 CA ALA A 46 5.013 3.582 10.591 1.00 7.15 C ATOM 740 C ALA A 46 4.162 4.620 11.200 1.00 9.00 C ATOM 741 O ALA A 46 4.555 5.698 11.569 1.00 11.15 O ATOM 742 CB ALA A 46 6.410 4.118 9.939 1.00 8.99 C ATOM 0 H ALA A 46 4.479 1.755 9.807 1.00 6.53 H new ATOM 0 HA ALA A 46 5.185 2.993 11.492 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.919 4.767 10.652 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.050 3.268 9.700 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.195 4.677 9.028 1.00 8.99 H new ATOM 748 N GLY A 47 2.816 4.373 11.273 1.00 9.35 N ATOM 749 CA GLY A 47 1.849 5.247 11.868 1.00 11.68 C ATOM 750 C GLY A 47 1.409 6.406 10.954 1.00 11.14 C ATOM 751 O GLY A 47 0.697 7.302 11.427 1.00 13.93 O ATOM 0 H GLY A 47 2.399 3.522 10.896 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.971 4.665 12.148 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.264 5.660 12.787 1.00 11.68 H new ATOM 755 N LYS A 48 1.764 6.370 9.647 1.00 10.47 N ATOM 756 CA LYS A 48 1.474 7.487 8.789 1.00 8.82 C ATOM 757 C LYS A 48 0.977 6.968 7.417 1.00 7.68 C ATOM 758 O LYS A 48 1.154 5.827 7.008 1.00 6.47 O ATOM 759 CB LYS A 48 2.651 8.416 8.629 1.00 9.74 C ATOM 760 CG LYS A 48 3.936 7.802 7.973 1.00 14.14 C ATOM 761 CD LYS A 48 5.190 8.813 7.989 1.00 16.32 C ATOM 762 CE LYS A 48 6.473 8.120 7.777 1.00 20.04 C ATOM 763 NZ LYS A 48 7.624 9.037 7.757 1.00 23.92 N ATOM 0 H LYS A 48 2.239 5.589 9.195 1.00 10.47 H new ATOM 0 HA LYS A 48 0.687 8.077 9.259 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.335 9.269 8.029 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.920 8.801 9.613 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.206 6.887 8.501 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.714 7.522 6.943 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.055 9.567 7.214 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.217 9.339 8.944 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.616 7.383 8.567 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.434 7.574 6.834 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.498 8.494 7.605 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.506 9.726 6.987 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.683 9.540 8.665 1.00 23.92 H new ATOM 777 N GLN A 49 0.178 7.815 6.716 1.00 8.89 N ATOM 778 CA GLN A 49 -0.621 7.416 5.583 1.00 7.18 C ATOM 779 C GLN A 49 0.224 7.670 4.323 1.00 8.23 C ATOM 780 O GLN A 49 0.603 8.833 4.121 1.00 9.70 O ATOM 781 CB GLN A 49 -1.952 8.272 5.465 1.00 11.67 C ATOM 782 CG GLN A 49 -2.971 7.904 6.544 1.00 15.82 C ATOM 783 CD GLN A 49 -2.492 7.896 7.976 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.461 6.798 8.543 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.113 9.091 8.509 1.00 20.67 N ATOM 0 H GLN A 49 0.087 8.805 6.946 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.903 6.369 5.698 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.709 9.332 5.543 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.395 8.118 4.481 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.806 8.601 6.472 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.363 6.913 6.314 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.179 9.942 7.951 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -1.763 9.134 9.466 1.00 20.67 H new ATOM 794 N LEU A 50 0.548 6.671 3.485 1.00 6.51 N ATOM 795 CA LEU A 50 1.624 6.833 2.523 1.00 7.41 C ATOM 796 C LEU A 50 1.249 7.651 1.239 1.00 8.27 C ATOM 797 O LEU A 50 0.073 7.693 0.918 1.00 8.34 O ATOM 798 CB LEU A 50 2.225 5.422 2.154 1.00 7.13 C ATOM 799 CG LEU A 50 2.647 4.594 3.402 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.171 3.182 2.922 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.674 5.359 4.164 1.00 9.11 C ATOM 0 H LEU A 50 0.084 5.763 3.462 1.00 6.51 H new ATOM 0 HA LEU A 50 2.380 7.444 3.016 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.488 4.858 1.583 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.091 5.560 1.507 1.00 7.13 H new ATOM 0 HG LEU A 50 1.804 4.423 4.071 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.470 2.591 3.788 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.377 2.663 2.385 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.027 3.317 2.261 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.977 4.787 5.041 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.542 5.536 3.529 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.256 6.314 4.480 1.00 9.11 H new ATOM 813 N GLU A 51 2.218 8.334 0.562 1.00 9.43 N ATOM 814 CA GLU A 51 2.023 9.316 -0.563 1.00 11.90 C ATOM 815 C GLU A 51 2.218 8.713 -1.965 1.00 11.49 C ATOM 816 O GLU A 51 3.098 7.895 -2.195 1.00 9.88 O ATOM 817 CB GLU A 51 2.866 10.548 -0.340 1.00 16.56 C ATOM 818 CG GLU A 51 2.414 11.248 1.009 1.00 26.06 C ATOM 819 CD GLU A 51 3.063 12.584 1.174 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.319 12.640 1.276 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.449 13.616 1.124 1.00 33.44 O ATOM 0 H GLU A 51 3.204 8.214 0.792 1.00 9.43 H new ATOM 0 HA GLU A 51 0.973 9.609 -0.542 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.921 10.278 -0.288 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.754 11.237 -1.177 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.330 11.365 1.015 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.670 10.610 1.855 1.00 26.06 H new ATOM 828 N ASP A 52 1.297 9.030 -2.887 1.00 12.71 N ATOM 829 CA ASP A 52 0.981 8.350 -4.121 1.00 16.56 C ATOM 830 C ASP A 52 2.177 8.228 -5.057 1.00 15.83 C ATOM 831 O ASP A 52 2.469 7.168 -5.601 1.00 17.21 O ATOM 832 CB ASP A 52 -0.254 8.991 -4.762 1.00 21.05 C ATOM 833 CG ASP A 52 -1.395 9.097 -3.800 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.769 8.136 -3.071 1.00 28.37 O ATOM 835 OD2 ASP A 52 -1.868 10.271 -3.666 1.00 25.82 O ATOM 0 H ASP A 52 0.705 9.851 -2.761 1.00 12.71 H new ATOM 0 HA ASP A 52 0.728 7.315 -3.893 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.003 9.984 -5.130 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.562 8.401 -5.625 1.00 21.05 H new ATOM 840 N GLY A 53 2.919 9.305 -5.150 1.00 15.00 N ATOM 841 CA GLY A 53 3.982 9.483 -6.101 1.00 11.77 C ATOM 842 C GLY A 53 5.315 9.152 -5.481 1.00 11.10 C ATOM 843 O GLY A 53 6.367 9.234 -6.083 1.00 11.25 O ATOM 0 H GLY A 53 2.791 10.112 -4.539 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.811 8.845 -6.968 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.988 10.513 -6.459 1.00 11.77 H new ATOM 847 N ARG A 54 5.273 8.808 -4.175 1.00 8.53 N ATOM 848 CA ARG A 54 6.418 8.475 -3.337 1.00 9.05 C ATOM 849 C ARG A 54 6.780 7.001 -3.432 1.00 8.96 C ATOM 850 O ARG A 54 5.935 6.101 -3.372 1.00 11.60 O ATOM 851 CB ARG A 54 6.161 8.885 -1.833 1.00 7.97 C ATOM 852 CG ARG A 54 7.430 9.249 -0.976 1.00 9.62 C ATOM 853 CD ARG A 54 8.368 10.368 -1.500 1.00 12.20 C ATOM 854 NE ARG A 54 7.492 11.413 -2.028 1.00 18.23 N ATOM 855 CZ ARG A 54 7.623 12.022 -3.184 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.575 11.757 -4.083 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.811 13.019 -3.540 1.00 23.38 N ATOM 0 H ARG A 54 4.392 8.756 -3.664 1.00 8.53 H new ATOM 0 HA ARG A 54 7.265 9.049 -3.712 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.486 9.741 -1.824 1.00 7.97 H new ATOM 0 HB3 ARG A 54 5.641 8.064 -1.340 1.00 7.97 H new ATOM 0 HG2 ARG A 54 7.089 9.538 0.018 1.00 9.62 H new ATOM 0 HG3 ARG A 54 8.025 8.343 -0.859 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.999 10.755 -0.700 1.00 12.20 H new ATOM 0 HD3 ARG A 54 9.034 9.988 -2.275 1.00 12.20 H new ATOM 0 HE ARG A 54 6.705 11.695 -1.443 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.269 11.035 -3.893 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.607 12.277 -4.960 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.069 13.323 -2.909 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.932 13.477 -4.443 1.00 23.38 H new ATOM 871 N THR A 55 8.083 6.755 -3.783 1.00 9.05 N ATOM 872 CA THR A 55 8.677 5.433 -3.890 1.00 9.03 C ATOM 873 C THR A 55 8.871 4.789 -2.588 1.00 8.15 C ATOM 874 O THR A 55 9.169 5.506 -1.645 1.00 5.91 O ATOM 875 CB THR A 55 9.940 5.396 -4.787 1.00 11.15 C ATOM 876 OG1 THR A 55 11.123 6.077 -4.251 1.00 11.95 O ATOM 877 CG2 THR A 55 9.620 5.929 -6.185 1.00 11.71 C ATOM 0 H THR A 55 8.741 7.504 -3.998 1.00 9.05 H new ATOM 0 HA THR A 55 7.941 4.823 -4.414 1.00 9.03 H new ATOM 0 HB THR A 55 10.214 4.342 -4.826 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.827 5.419 -4.074 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.518 5.896 -6.801 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.844 5.313 -6.640 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.269 6.958 -6.110 1.00 11.71 H new ATOM 885 N LEU A 56 8.796 3.451 -2.541 1.00 6.91 N ATOM 886 CA LEU A 56 9.090 2.658 -1.371 1.00 8.29 C ATOM 887 C LEU A 56 10.458 2.960 -0.746 1.00 8.05 C ATOM 888 O LEU A 56 10.621 3.068 0.470 1.00 10.17 O ATOM 889 CB LEU A 56 9.029 1.166 -1.658 1.00 6.60 C ATOM 890 CG LEU A 56 7.608 0.671 -2.085 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.786 -0.613 -2.920 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.742 0.403 -0.802 1.00 8.64 C ATOM 0 H LEU A 56 8.520 2.889 -3.346 1.00 6.91 H new ATOM 0 HA LEU A 56 8.313 2.940 -0.661 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.741 0.926 -2.448 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.343 0.620 -0.769 1.00 6.60 H new ATOM 0 HG LEU A 56 7.092 1.421 -2.684 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.809 -0.982 -3.233 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.390 -0.394 -3.801 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.285 -1.372 -2.318 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.751 0.058 -1.097 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.224 -0.359 -0.190 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.649 1.324 -0.227 1.00 8.64 H new ATOM 904 N SER A 57 11.462 3.280 -1.594 1.00 8.92 N ATOM 905 CA SER A 57 12.813 3.687 -1.257 1.00 9.00 C ATOM 906 C SER A 57 12.917 4.974 -0.516 1.00 9.44 C ATOM 907 O SER A 57 13.841 5.157 0.280 1.00 10.91 O ATOM 908 CB SER A 57 13.802 3.725 -2.438 1.00 10.32 C ATOM 909 OG SER A 57 13.137 4.317 -3.541 1.00 13.59 O ATOM 0 H SER A 57 11.321 3.253 -2.604 1.00 8.92 H new ATOM 0 HA SER A 57 13.106 2.876 -0.590 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.690 4.299 -2.174 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.136 2.718 -2.689 1.00 10.32 H new ATOM 0 HG SER A 57 13.746 4.355 -4.308 1.00 13.59 H new ATOM 915 N ASP A 58 12.069 5.982 -0.813 1.00 9.11 N ATOM 916 CA ASP A 58 12.149 7.189 -0.082 1.00 7.91 C ATOM 917 C ASP A 58 11.680 7.033 1.341 1.00 9.12 C ATOM 918 O ASP A 58 12.123 7.629 2.333 1.00 8.61 O ATOM 919 CB ASP A 58 11.292 8.294 -0.835 1.00 8.41 C ATOM 920 CG ASP A 58 11.767 9.622 -0.366 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.217 10.122 0.655 1.00 10.05 O ATOM 922 OD2 ASP A 58 12.788 10.158 -0.907 1.00 11.70 O ATOM 0 H ASP A 58 11.353 5.953 -1.539 1.00 9.11 H new ATOM 0 HA ASP A 58 13.195 7.491 -0.028 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.412 8.203 -1.915 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.231 8.168 -0.621 1.00 8.41 H new ATOM 927 N TYR A 59 10.692 6.129 1.533 1.00 7.97 N ATOM 928 CA TYR A 59 10.323 5.742 2.907 1.00 8.45 C ATOM 929 C TYR A 59 11.353 4.808 3.567 1.00 10.98 C ATOM 930 O TYR A 59 11.477 4.828 4.826 1.00 12.95 O ATOM 931 CB TYR A 59 8.965 5.030 2.839 1.00 7.94 C ATOM 932 CG TYR A 59 7.849 6.030 2.490 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.444 6.966 3.478 1.00 4.59 C ATOM 934 CD2 TYR A 59 7.014 5.959 1.357 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.357 7.824 3.317 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.863 6.764 1.183 1.00 6.52 C ATOM 937 CZ TYR A 59 5.590 7.762 2.150 1.00 6.76 C ATOM 938 OH TYR A 59 4.609 8.721 2.028 1.00 7.63 O ATOM 0 H TYR A 59 10.160 5.674 0.791 1.00 7.97 H new ATOM 0 HA TYR A 59 10.284 6.644 3.518 1.00 8.45 H new ATOM 0 HB2 TYR A 59 9.000 4.239 2.090 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.749 4.554 3.796 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.005 7.016 4.399 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.266 5.253 0.580 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.108 8.534 4.092 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.210 6.621 0.335 1.00 6.52 H new ATOM 0 HH TYR A 59 4.925 9.439 1.440 1.00 7.63 H new ATOM 948 N ASN A 60 12.079 4.022 2.780 1.00 12.38 N ATOM 949 CA ASN A 60 12.961 3.007 3.226 1.00 13.94 C ATOM 950 C ASN A 60 12.169 1.833 3.828 1.00 14.16 C ATOM 951 O ASN A 60 12.452 1.157 4.830 1.00 14.26 O ATOM 952 CB ASN A 60 14.152 3.624 4.147 1.00 19.23 C ATOM 953 CG ASN A 60 15.258 2.621 4.283 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.517 2.058 5.378 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.973 2.357 3.164 1.00 24.09 N ATOM 0 H ASN A 60 12.050 4.098 1.763 1.00 12.38 H new ATOM 0 HA ASN A 60 13.494 2.570 2.382 1.00 13.94 H new ATOM 0 HB2 ASN A 60 14.533 4.541 3.698 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.764 3.888 5.131 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.742 1.688 3.196 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.742 2.827 2.289 1.00 24.09 H new ATOM 962 N ILE A 61 11.128 1.473 3.080 1.00 11.08 N ATOM 963 CA ILE A 61 10.442 0.236 3.346 1.00 11.78 C ATOM 964 C ILE A 61 11.344 -0.915 3.068 1.00 13.74 C ATOM 965 O ILE A 61 11.857 -1.098 1.962 1.00 14.60 O ATOM 966 CB ILE A 61 9.163 0.252 2.583 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.194 1.266 3.269 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.552 -1.158 2.661 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.871 1.434 2.529 1.00 11.42 C ATOM 0 H ILE A 61 10.755 2.017 2.302 1.00 11.08 H new ATOM 0 HA ILE A 61 10.176 0.121 4.397 1.00 11.78 H new ATOM 0 HB ILE A 61 9.328 0.540 1.545 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.993 0.933 4.287 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.687 2.236 3.342 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.612 -1.178 2.110 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.244 -1.879 2.225 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.367 -1.417 3.703 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.246 2.152 3.060 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.063 1.796 1.519 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.358 0.474 2.479 1.00 11.42 H new ATOM 981 N GLN A 62 11.595 -1.710 4.079 1.00 13.97 N ATOM 982 CA GLN A 62 12.523 -2.849 3.857 1.00 15.52 C ATOM 983 C GLN A 62 11.895 -4.193 3.325 1.00 13.94 C ATOM 984 O GLN A 62 10.688 -4.393 3.398 1.00 12.15 O ATOM 985 CB GLN A 62 13.239 -3.147 5.156 1.00 19.53 C ATOM 986 CG GLN A 62 14.259 -2.043 5.574 1.00 26.38 C ATOM 987 CD GLN A 62 15.508 -2.051 4.729 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.051 -3.080 4.279 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.042 -0.827 4.491 1.00 32.71 N ATOM 0 H GLN A 62 11.209 -1.621 5.019 1.00 13.97 H new ATOM 0 HA GLN A 62 13.180 -2.511 3.056 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.501 -3.267 5.949 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.763 -4.098 5.062 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.781 -1.066 5.499 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.532 -2.184 6.620 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.590 0.008 4.864 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.896 -0.742 3.939 1.00 32.71 H new ATOM 998 N LYS A 63 12.717 -5.116 2.725 1.00 11.73 N ATOM 999 CA LYS A 63 12.212 -6.348 2.300 1.00 11.97 C ATOM 1000 C LYS A 63 11.532 -7.178 3.409 1.00 10.41 C ATOM 1001 O LYS A 63 12.065 -7.322 4.530 1.00 9.59 O ATOM 1002 CB LYS A 63 13.353 -7.123 1.569 1.00 13.73 C ATOM 1003 CG LYS A 63 14.596 -7.541 2.365 1.00 16.98 C ATOM 1004 CD LYS A 63 15.686 -8.244 1.518 1.00 20.19 C ATOM 1005 CE LYS A 63 16.390 -7.471 0.340 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.028 -6.118 0.664 1.00 25.97 N ATOM 0 H LYS A 63 13.713 -4.977 2.553 1.00 11.73 H new ATOM 0 HA LYS A 63 11.395 -6.156 1.605 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.916 -8.026 1.142 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.688 -6.506 0.735 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.029 -6.656 2.832 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.290 -8.209 3.170 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.468 -8.571 2.203 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.237 -9.142 1.094 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.165 -8.118 -0.071 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.653 -7.315 -0.448 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.454 -5.720 -0.197 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.300 -5.468 1.023 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.764 -6.246 1.387 1.00 25.97 H new ATOM 1020 N GLU A 64 10.224 -7.640 3.044 1.00 10.04 N ATOM 1021 CA GLU A 64 9.408 -8.527 3.869 1.00 10.94 C ATOM 1022 C GLU A 64 8.726 -7.775 5.027 1.00 9.74 C ATOM 1023 O GLU A 64 8.325 -8.436 6.018 1.00 9.42 O ATOM 1024 CB GLU A 64 10.154 -9.768 4.323 1.00 18.31 C ATOM 1025 CG GLU A 64 10.865 -10.446 3.175 1.00 24.16 C ATOM 1026 CD GLU A 64 11.544 -11.729 3.678 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.866 -12.776 3.827 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.750 -11.741 3.920 1.00 31.72 O ATOM 0 H GLU A 64 9.771 -7.375 2.170 1.00 10.04 H new ATOM 0 HA GLU A 64 8.607 -8.893 3.227 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.879 -9.496 5.090 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.453 -10.467 4.780 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.155 -10.684 2.383 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.607 -9.774 2.745 1.00 24.16 H new ATOM 1035 N SER A 65 8.667 -6.436 4.917 1.00 6.85 N ATOM 1036 CA SER A 65 8.024 -5.549 5.901 1.00 6.90 C ATOM 1037 C SER A 65 6.525 -5.568 5.874 1.00 4.72 C ATOM 1038 O SER A 65 5.940 -5.582 4.793 1.00 3.91 O ATOM 1039 CB SER A 65 8.582 -4.128 5.710 1.00 7.28 C ATOM 1040 OG SER A 65 8.293 -3.303 6.778 1.00 10.56 O ATOM 0 H SER A 65 9.072 -5.932 4.128 1.00 6.85 H new ATOM 0 HA SER A 65 8.269 -5.927 6.893 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.662 -4.180 5.576 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.168 -3.697 4.799 1.00 7.28 H new ATOM 0 HG SER A 65 8.668 -2.412 6.614 1.00 10.56 H new ATOM 1046 N THR A 66 5.900 -5.460 7.084 1.00 4.48 N ATOM 1047 CA THR A 66 4.457 -5.265 7.219 1.00 3.80 C ATOM 1048 C THR A 66 4.010 -3.796 6.889 1.00 4.60 C ATOM 1049 O THR A 66 4.408 -2.856 7.582 1.00 5.33 O ATOM 1050 CB THR A 66 3.905 -5.637 8.583 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.545 -6.842 9.050 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.436 -6.030 8.429 1.00 3.40 C ATOM 0 H THR A 66 6.394 -5.508 7.975 1.00 4.48 H new ATOM 0 HA THR A 66 4.039 -5.952 6.483 1.00 3.80 H new ATOM 0 HB THR A 66 4.058 -4.793 9.256 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.189 -7.081 9.931 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.027 -6.300 9.403 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.875 -5.189 8.021 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.356 -6.882 7.754 1.00 3.40 H new ATOM 1060 N LEU A 67 3.163 -3.573 5.861 1.00 4.17 N ATOM 1061 CA LEU A 67 2.538 -2.326 5.585 1.00 3.85 C ATOM 1062 C LEU A 67 0.994 -2.600 5.914 1.00 3.80 C ATOM 1063 O LEU A 67 0.501 -3.699 5.867 1.00 5.54 O ATOM 1064 CB LEU A 67 2.423 -2.071 4.068 1.00 7.18 C ATOM 1065 CG LEU A 67 3.840 -1.888 3.359 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.681 -1.452 1.904 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.794 -0.931 4.132 1.00 11.66 C ATOM 0 H LEU A 67 2.907 -4.302 5.195 1.00 4.17 H new ATOM 0 HA LEU A 67 3.075 -1.535 6.108 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.895 -2.904 3.604 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.820 -1.178 3.900 1.00 7.18 H new ATOM 0 HG LEU A 67 4.314 -2.869 3.374 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.665 -1.336 1.449 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.115 -2.207 1.358 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.149 -0.501 1.865 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.740 -0.850 3.597 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.336 0.055 4.210 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.975 -1.327 5.131 1.00 11.66 H new ATOM 1079 N HIS A 68 0.179 -1.582 6.249 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.175 -1.832 6.663 1.00 4.17 C ATOM 1081 C HIS A 68 -2.149 -1.201 5.675 1.00 5.32 C ATOM 1082 O HIS A 68 -1.907 -0.107 5.206 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.457 -1.378 8.120 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.423 -1.929 9.060 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.761 -1.299 9.375 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.453 -3.140 9.746 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.398 -2.174 10.254 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.705 -3.276 10.470 1.00 16.30 N ATOM 0 H HIS A 68 0.449 -0.598 6.235 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.323 -2.912 6.660 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.459 -0.289 8.172 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.448 -1.714 8.425 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.259 -3.858 9.714 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.356 -1.972 10.709 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.975 -4.067 11.055 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.168 -1.922 5.375 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.134 -1.461 4.470 1.00 3.97 C ATOM 1098 C LEU A 69 -5.493 -1.228 5.170 1.00 5.07 C ATOM 1099 O LEU A 69 -6.000 -2.045 5.968 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.280 -2.620 3.433 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.352 -2.337 2.343 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.938 -1.067 1.535 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.296 -3.530 1.381 1.00 9.96 C ATOM 0 H LEU A 69 -3.348 -2.851 5.756 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.842 -0.511 4.022 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.317 -2.790 2.951 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.540 -3.539 3.959 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.338 -2.191 2.784 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.686 -0.863 0.769 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.868 -0.214 2.209 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.971 -1.236 1.062 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.030 -3.392 0.587 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.299 -3.600 0.946 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.519 -4.447 1.926 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.111 -0.066 4.824 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.481 0.301 5.203 1.00 6.26 C ATOM 1117 C VAL A 70 -8.132 1.053 4.134 1.00 9.22 C ATOM 1118 O VAL A 70 -7.606 1.207 3.046 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.518 1.065 6.492 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.965 0.310 7.650 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.700 2.366 6.318 1.00 8.54 C ATOM 0 H VAL A 70 -5.650 0.649 4.261 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.034 -0.625 5.359 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.567 1.264 6.713 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.025 0.925 8.548 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.541 -0.603 7.797 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.924 0.054 7.454 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.717 2.934 7.248 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.670 2.117 6.064 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.136 2.966 5.519 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.384 1.489 4.357 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.191 2.191 3.316 1.00 16.06 C ATOM 1133 C LEU A 71 -10.484 3.628 3.730 1.00 18.09 C ATOM 1134 O LEU A 71 -10.912 3.938 4.844 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.514 1.477 2.938 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.478 0.136 2.251 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.511 0.100 1.085 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.265 -1.036 3.246 1.00 19.57 C ATOM 0 H LEU A 71 -9.869 1.372 5.247 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.568 2.176 2.422 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.090 1.356 3.855 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.076 2.155 2.296 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.468 -0.010 1.820 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.527 -0.890 0.629 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.805 0.845 0.346 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -9.504 0.319 1.440 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.247 -1.979 2.699 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.318 -0.902 3.769 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.080 -1.052 3.970 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.215 4.590 2.808 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.262 6.009 2.999 1.00 25.83 C ATOM 1152 C ARG A 72 -11.596 6.630 3.498 1.00 27.74 C ATOM 1153 O ARG A 72 -12.665 6.225 3.057 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.741 6.739 1.760 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.183 8.164 2.128 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.309 8.792 0.974 1.00 34.05 C ATOM 1157 NE ARG A 72 -7.975 10.239 1.368 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.434 11.153 0.589 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.984 10.917 -0.637 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.302 12.418 1.025 1.00 35.02 N ATOM 0 H ARG A 72 -9.944 4.345 1.856 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.599 6.164 3.850 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.954 6.148 1.291 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.544 6.838 1.029 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.017 8.830 2.350 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -8.582 8.092 3.035 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.395 8.215 0.831 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.852 8.770 0.029 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.193 10.519 2.324 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.046 9.978 -1.031 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.576 11.674 -1.185 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -7.621 12.671 1.960 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.883 13.125 0.421 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.505 7.655 4.339 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.664 8.431 4.666 1.00 30.76 C ATOM 1176 C LEU A 73 -12.140 9.874 4.495 1.00 32.18 C ATOM 1177 O LEU A 73 -11.199 10.343 5.161 1.00 32.31 O ATOM 1178 CB LEU A 73 -13.197 8.018 6.045 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.529 8.688 6.491 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.760 8.097 5.833 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.659 8.646 8.072 1.00 29.11 C ATOM 0 H LEU A 73 -10.643 7.954 4.795 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.551 8.294 4.047 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.338 6.937 6.049 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -12.433 8.243 6.790 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.482 9.724 6.154 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.649 8.615 6.193 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.686 8.213 4.752 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.832 7.038 6.080 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.595 9.118 8.373 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -14.650 7.610 8.410 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -13.822 9.182 8.520 1.00 29.11 H new ATOM 1193 N ARG A 74 -12.826 10.629 3.640 1.00 33.82 N ATOM 1194 CA ARG A 74 -12.555 12.076 3.442 1.00 35.33 C ATOM 1195 C ARG A 74 -12.648 12.972 4.650 1.00 36.22 C ATOM 1196 O ARG A 74 -13.379 12.686 5.536 1.00 36.70 O ATOM 1197 CB ARG A 74 -13.449 12.651 2.246 1.00 36.91 C ATOM 1198 CG ARG A 74 -13.300 11.913 0.911 1.00 38.62 C ATOM 1199 CD ARG A 74 -11.945 12.145 0.246 1.00 39.75 C ATOM 1200 NE ARG A 74 -11.865 10.878 -0.598 1.00 41.13 N ATOM 1201 CZ ARG A 74 -11.029 10.680 -1.626 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -10.381 11.715 -2.137 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -10.991 9.486 -2.182 1.00 41.93 N ATOM 0 H ARG A 74 -13.585 10.270 3.061 1.00 33.82 H new ATOM 0 HA ARG A 74 -11.494 12.103 3.194 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -14.496 12.618 2.547 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -13.194 13.700 2.094 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -13.439 10.845 1.076 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -14.090 12.236 0.234 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -11.923 13.053 -0.357 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -11.131 12.221 0.967 1.00 39.75 H new ATOM 0 HE ARG A 74 -12.501 10.117 -0.360 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -10.522 12.647 -1.748 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -9.741 11.580 -2.920 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -11.589 8.739 -1.828 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -10.363 9.308 -2.966 1.00 41.93 H new ATOM 1217 N GLY A 75 -11.857 14.048 4.643 1.00 36.31 N ATOM 1218 CA GLY A 75 -11.652 14.949 5.810 1.00 36.07 C ATOM 1219 C GLY A 75 -10.530 14.530 6.705 1.00 36.16 C ATOM 1220 O GLY A 75 -10.315 15.040 7.772 1.00 36.26 O ATOM 0 H GLY A 75 -11.327 14.333 3.820 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -11.458 15.959 5.448 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -12.573 14.990 6.392 1.00 36.07 H new ATOM 1224 N GLY A 76 -9.627 13.643 6.246 1.00 36.05 N ATOM 1225 CA GLY A 76 -8.343 13.361 6.992 1.00 36.19 C ATOM 1226 C GLY A 76 -7.490 12.312 6.309 1.00 36.20 C ATOM 1227 O GLY A 76 -6.477 12.661 5.645 1.00 0.00 O ATOM 1228 OXT GLY A 76 -7.787 11.084 6.403 1.00 0.00 O ATOM 0 H GLY A 76 -9.740 13.110 5.384 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -7.771 14.284 7.085 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -8.580 13.029 8.003 1.00 36.19 H new TER 1232 GLY A 76